----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:18:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.643370709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.643370709999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.594003940000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 *3 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *5 O 0.70421687862697 0.59205636553845 0.05665967838749 15.999 6 O 0.90794363446155 0.20421687862697 0.55665967838749 15.999 7 O 0.09205636553845 0.79578312137303 0.55665967838749 15.999 8 O 0.29578312137303 0.40794363446155 0.05665967838749 15.999 9 O 0.79578312137303 0.90794363446155 0.44334032161251 15.999 10 O 0.59205636553845 0.29578312137303 0.94334032161251 15.999 11 O 0.40794363446155 0.70421687862697 0.94334032161251 15.999 12 O 0.20421687862697 0.09205636553845 0.44334032161251 15.999 *13 O 0.39799952311564 0.05311170029704 0.25961618775735 15.999 14 O 0.44688829970296 0.89799952311565 0.75961618775734 15.999 15 O 0.55311170029704 0.10200047688436 0.75961618775734 15.999 16 O 0.60200047688435 0.94688829970296 0.25961618775735 15.999 *17 O 0.20674869728689 0.62038392104236 0.03860113245386 15.999 18 O 0.10200047688436 0.44688829970296 0.24038381224266 15.999 19 O 0.94688829970296 0.39799952311564 0.74038381224266 15.999 20 O 0.89799952311565 0.55311170029704 0.24038381224266 15.999 21 O 0.29325130271311 0.87961607895764 0.46139886754614 15.999 22 O 0.62038392104236 0.79325130271311 0.96139886754614 15.999 23 O 0.37961607895764 0.20674869728689 0.96139886754614 15.999 24 O 0.70674869728689 0.12038392104236 0.46139886754614 15.999 *25 O 0.78022410992672 0.94211423895861 0.95559244332532 15.999 26 O 0.55788576104139 0.28022410992672 0.45559244332532 15.999 27 O 0.44211423895861 0.71977589007328 0.45559244332532 15.999 28 O 0.21977589007328 0.05788576104139 0.95559244332532 15.999 29 O 0.71977589007328 0.55788576104139 0.54440755667468 15.999 30 O 0.94211423895861 0.21977589007328 0.04440755667468 15.999 31 O 0.05788576104139 0.78022410992672 0.04440755667468 15.999 32 O 0.28022410992672 0.44211423895861 0.54440755667468 15.999 *33 O 0.75089478276474 0.15839921005509 0.94716993748792 15.999 34 O 0.34160078994491 0.25089478276474 0.44716993748792 15.999 35 O 0.65839921005509 0.74910521723526 0.44716993748792 15.999 36 O 0.24910521723526 0.84160078994491 0.94716993748792 15.999 37 O 0.74910521723526 0.34160078994491 0.55283006251208 15.999 38 O 0.15839921005509 0.24910521723526 0.05283006251208 15.999 39 O 0.84160078994491 0.75089478276474 0.05283006251208 15.999 40 O 0.25089478276474 0.65839921005509 0.55283006251208 15.999 41 O 0.79325130271311 0.37961607895764 0.03860113245386 15.999 42 O 0.12038392104236 0.29325130271311 0.53860113245386 15.999 43 O 0.87961607895764 0.70674869728689 0.53860113245386 15.999 44 O 0.05311170029704 0.60200047688435 0.74038381224266 15.999 *45 Nd 0.93472127674274 0.86789126789821 0.75191753734154 144.242 46 Nd 0.63210873210179 0.43472127674274 0.25191753734154 144.242 47 Nd 0.36789126789821 0.56527872325726 0.25191753734154 144.242 48 Nd 0.06527872325726 0.13210873210179 0.75191753734154 144.242 49 Nd 0.56527872325726 0.63210873210179 0.74808246265846 144.242 50 Nd 0.86789126789821 0.06527872325726 0.24808246265846 144.242 51 Nd 0.13210873210179 0.93472127674274 0.24808246265846 144.242 52 Nd 0.43472127674274 0.36789126789821 0.74808246265846 144.242 *53 Nd 0.36130611308973 0.05706461814591 0.67864647619547 144.242 54 Nd 0.44293538185409 0.86130611308973 0.17864647619547 144.242 55 Nd 0.55706461814591 0.13869388691027 0.17864647619547 144.242 56 Nd 0.63869388691027 0.94293538185409 0.67864647619547 144.242 57 Nd 0.13869388691027 0.44293538185409 0.82135352380453 144.242 58 Nd 0.05706461814591 0.63869388691027 0.32135352380453 144.242 59 Nd 0.94293538185409 0.36130611308973 0.32135352380453 144.242 60 Nd 0.86130611308973 0.55706461814591 0.82135352380453 144.242 *61 Re 0.77416349950392 0.66320185131342 0.31962409193796 186.207 62 Re 0.83679814868658 0.27416349950392 0.81962409193796 186.207 63 Re 0.16320185131341 0.72583650049608 0.81962409193796 186.207 64 Re 0.22583650049608 0.33679814868658 0.31962409193796 186.207 65 Re 0.72583650049608 0.83679814868658 0.18037590806204 186.207 66 Re 0.66320185131342 0.22583650049608 0.68037590806204 186.207 67 Re 0.33679814868658 0.77416349950392 0.68037590806204 186.207 68 Re 0.27416349950392 0.16320185131341 0.18037590806204 186.207 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.643370709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.643370709999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.594003940000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 2 *3 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 3 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 4 *5 O 0.70421687862697 0.59205636553845 0.05665967838749 15.999 > 5 6 O 0.90794363446155 0.20421687862697 0.55665967838749 15.999 > 6 7 O 0.09205636553845 0.79578312137303 0.55665967838749 15.999 > 7 8 O 0.29578312137303 0.40794363446155 0.05665967838749 15.999 > 8 9 O 0.79578312137303 0.90794363446155 0.44334032161251 15.999 > 9 10 O 0.59205636553845 0.29578312137303 0.94334032161251 15.999 > 10 11 O 0.40794363446155 0.70421687862697 0.94334032161251 15.999 > 11 12 O 0.20421687862697 0.09205636553845 0.44334032161251 15.999 > 12 *13 O 0.39799952311564 0.05311170029704 0.25961618775735 15.999 > 13 14 O 0.44688829970296 0.89799952311565 0.75961618775734 15.999 > 14 15 O 0.55311170029704 0.10200047688436 0.75961618775734 15.999 > 15 16 O 0.60200047688435 0.94688829970296 0.25961618775735 15.999 > 16 *17 O 0.20674869728689 0.62038392104236 0.03860113245386 15.999 > 17 18 O 0.10200047688436 0.44688829970296 0.24038381224266 15.999 > 18 19 O 0.94688829970296 0.39799952311564 0.74038381224266 15.999 > 19 20 O 0.89799952311565 0.55311170029704 0.24038381224266 15.999 > 20 21 O 0.29325130271311 0.87961607895764 0.46139886754614 15.999 > 21 22 O 0.62038392104236 0.79325130271311 0.96139886754614 15.999 > 22 23 O 0.37961607895764 0.20674869728689 0.96139886754614 15.999 > 23 24 O 0.70674869728689 0.12038392104236 0.46139886754614 15.999 > 24 *25 O 0.78022410992672 0.94211423895861 0.95559244332532 15.999 > 25 26 O 0.55788576104139 0.28022410992672 0.45559244332532 15.999 > 26 27 O 0.44211423895861 0.71977589007328 0.45559244332532 15.999 > 27 28 O 0.21977589007328 0.05788576104139 0.95559244332532 15.999 > 28 29 O 0.71977589007328 0.55788576104139 0.54440755667468 15.999 > 29 30 O 0.94211423895861 0.21977589007328 0.04440755667468 15.999 > 30 31 O 0.05788576104139 0.78022410992672 0.04440755667468 15.999 > 31 32 O 0.28022410992672 0.44211423895861 0.54440755667468 15.999 > 32 *33 O 0.75089478276474 0.15839921005509 0.94716993748792 15.999 > 33 34 O 0.34160078994491 0.25089478276474 0.44716993748792 15.999 > 34 35 O 0.65839921005509 0.74910521723526 0.44716993748792 15.999 > 35 36 O 0.24910521723526 0.84160078994491 0.94716993748792 15.999 > 36 37 O 0.74910521723526 0.34160078994491 0.55283006251208 15.999 > 37 38 O 0.15839921005509 0.24910521723526 0.05283006251208 15.999 > 38 39 O 0.84160078994491 0.75089478276474 0.05283006251208 15.999 > 39 40 O 0.25089478276474 0.65839921005509 0.55283006251208 15.999 > 40 41 O 0.79325130271311 0.37961607895764 0.03860113245386 15.999 > 41 42 O 0.12038392104236 0.29325130271311 0.53860113245386 15.999 > 42 43 O 0.87961607895764 0.70674869728689 0.53860113245386 15.999 > 43 44 O 0.05311170029704 0.60200047688435 0.74038381224266 15.999 > 44 *45 Nd 0.93472127674274 0.86789126789821 0.75191753734154 144.242 > 45 46 Nd 0.63210873210179 0.43472127674274 0.25191753734154 144.242 > 46 47 Nd 0.36789126789821 0.56527872325726 0.25191753734154 144.242 > 47 48 Nd 0.06527872325726 0.13210873210179 0.75191753734154 144.242 > 48 49 Nd 0.56527872325726 0.63210873210179 0.74808246265846 144.242 > 49 50 Nd 0.86789126789821 0.06527872325726 0.24808246265846 144.242 > 50 51 Nd 0.13210873210179 0.93472127674274 0.24808246265846 144.242 > 51 52 Nd 0.43472127674274 0.36789126789821 0.74808246265846 144.242 > 52 *53 Nd 0.36130611308973 0.05706461814591 0.67864647619547 144.242 > 53 54 Nd 0.44293538185409 0.86130611308973 0.17864647619547 144.242 > 54 55 Nd 0.55706461814591 0.13869388691027 0.17864647619547 144.242 > 55 56 Nd 0.63869388691027 0.94293538185409 0.67864647619547 144.242 > 56 57 Nd 0.13869388691027 0.44293538185409 0.82135352380453 144.242 > 57 58 Nd 0.05706461814591 0.63869388691027 0.32135352380453 144.242 > 58 59 Nd 0.94293538185409 0.36130611308973 0.32135352380453 144.242 > 59 60 Nd 0.86130611308973 0.55706461814591 0.82135352380453 144.242 > 60 *61 Re 0.77416349950392 0.66320185131342 0.31962409193796 186.207 > 61 62 Re 0.83679814868658 0.27416349950392 0.81962409193796 186.207 > 62 63 Re 0.16320185131341 0.72583650049608 0.81962409193796 186.207 > 63 64 Re 0.22583650049608 0.33679814868658 0.31962409193796 186.207 > 64 65 Re 0.72583650049608 0.83679814868658 0.18037590806204 186.207 > 65 66 Re 0.66320185131342 0.22583650049608 0.68037590806204 186.207 > 66 67 Re 0.33679814868658 0.77416349950392 0.68037590806204 186.207 > 67 68 Re 0.27416349950392 0.16320185131341 0.18037590806204 186.207 > 68 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.643370709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.643370709999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.188007880000001 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 3 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 2 4 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 2 *5 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 3 6 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 3 7 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 4 8 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 4 *9 O 0.70421687862697 0.59205636553845 0.02832983919375 15.999 > 5 10 O 0.70421687862697 0.59205636553845 0.52832983919374 15.999 > 5 11 O 0.90794363446155 0.20421687862697 0.27832983919374 15.999 > 6 12 O 0.90794363446155 0.20421687862697 0.77832983919374 15.999 > 6 13 O 0.09205636553845 0.79578312137303 0.27832983919374 15.999 > 7 14 O 0.09205636553845 0.79578312137303 0.77832983919374 15.999 > 7 15 O 0.29578312137303 0.40794363446155 0.02832983919375 15.999 > 8 16 O 0.29578312137303 0.40794363446155 0.52832983919374 15.999 > 8 17 O 0.79578312137303 0.90794363446155 0.22167016080626 15.999 > 9 18 O 0.79578312137303 0.90794363446155 0.72167016080626 15.999 > 9 19 O 0.59205636553845 0.29578312137303 0.47167016080626 15.999 > 10 20 O 0.59205636553845 0.29578312137303 0.97167016080626 15.999 > 10 21 O 0.40794363446155 0.70421687862697 0.47167016080626 15.999 > 11 22 O 0.40794363446155 0.70421687862697 0.97167016080626 15.999 > 11 23 O 0.20421687862697 0.09205636553845 0.22167016080626 15.999 > 12 24 O 0.20421687862697 0.09205636553845 0.72167016080626 15.999 > 12 *25 O 0.39799952311564 0.05311170029704 0.12980809387867 15.999 > 13 26 O 0.39799952311564 0.05311170029704 0.62980809387867 15.999 > 13 27 O 0.44688829970296 0.89799952311565 0.37980809387867 15.999 > 14 28 O 0.44688829970296 0.89799952311565 0.87980809387867 15.999 > 14 29 O 0.55311170029704 0.10200047688436 0.37980809387867 15.999 > 15 30 O 0.55311170029704 0.10200047688436 0.87980809387867 15.999 > 15 31 O 0.60200047688435 0.94688829970296 0.12980809387867 15.999 > 16 32 O 0.60200047688435 0.94688829970296 0.62980809387867 15.999 > 16 *33 O 0.20674869728689 0.62038392104236 0.01930056622693 15.999 > 17 34 O 0.20674869728689 0.62038392104236 0.51930056622693 15.999 > 17 35 O 0.10200047688436 0.44688829970296 0.12019190612133 15.999 > 18 36 O 0.10200047688436 0.44688829970296 0.62019190612133 15.999 > 18 37 O 0.94688829970296 0.39799952311564 0.37019190612133 15.999 > 19 38 O 0.94688829970296 0.39799952311564 0.87019190612133 15.999 > 19 39 O 0.89799952311565 0.55311170029704 0.12019190612133 15.999 > 20 40 O 0.89799952311565 0.55311170029704 0.62019190612133 15.999 > 20 41 O 0.29325130271311 0.87961607895764 0.23069943377307 15.999 > 21 42 O 0.29325130271311 0.87961607895764 0.73069943377307 15.999 > 21 43 O 0.62038392104236 0.79325130271311 0.48069943377307 15.999 > 22 44 O 0.62038392104236 0.79325130271311 0.98069943377307 15.999 > 22 45 O 0.37961607895764 0.20674869728689 0.48069943377307 15.999 > 23 46 O 0.37961607895764 0.20674869728689 0.98069943377307 15.999 > 23 47 O 0.70674869728689 0.12038392104236 0.23069943377307 15.999 > 24 48 O 0.70674869728689 0.12038392104236 0.73069943377307 15.999 > 24 *49 O 0.78022410992672 0.94211423895861 0.47779622166266 15.999 > 25 50 O 0.78022410992672 0.94211423895861 0.97779622166266 15.999 > 25 51 O 0.55788576104139 0.28022410992672 0.22779622166266 15.999 > 26 52 O 0.55788576104139 0.28022410992672 0.72779622166266 15.999 > 26 53 O 0.44211423895861 0.71977589007328 0.22779622166266 15.999 > 27 54 O 0.44211423895861 0.71977589007328 0.72779622166266 15.999 > 27 55 O 0.21977589007328 0.05788576104139 0.47779622166266 15.999 > 28 56 O 0.21977589007328 0.05788576104139 0.97779622166266 15.999 > 28 57 O 0.71977589007328 0.55788576104139 0.27220377833734 15.999 > 29 58 O 0.71977589007328 0.55788576104139 0.77220377833734 15.999 > 29 59 O 0.94211423895861 0.21977589007328 0.02220377833734 15.999 > 30 60 O 0.94211423895861 0.21977589007328 0.52220377833734 15.999 > 30 61 O 0.05788576104139 0.78022410992672 0.02220377833734 15.999 > 31 62 O 0.05788576104139 0.78022410992672 0.52220377833734 15.999 > 31 63 O 0.28022410992672 0.44211423895861 0.27220377833734 15.999 > 32 64 O 0.28022410992672 0.44211423895861 0.77220377833734 15.999 > 32 *65 O 0.75089478276474 0.15839921005509 0.47358496874396 15.999 > 33 66 O 0.75089478276474 0.15839921005509 0.97358496874396 15.999 > 33 67 O 0.34160078994491 0.25089478276474 0.22358496874396 15.999 > 34 68 O 0.34160078994491 0.25089478276474 0.72358496874396 15.999 > 34 69 O 0.65839921005509 0.74910521723526 0.22358496874396 15.999 > 35 70 O 0.65839921005509 0.74910521723526 0.72358496874396 15.999 > 35 71 O 0.24910521723526 0.84160078994491 0.47358496874396 15.999 > 36 72 O 0.24910521723526 0.84160078994491 0.97358496874396 15.999 > 36 73 O 0.74910521723526 0.34160078994491 0.27641503125604 15.999 > 37 74 O 0.74910521723526 0.34160078994491 0.77641503125604 15.999 > 37 75 O 0.15839921005509 0.24910521723526 0.02641503125604 15.999 > 38 76 O 0.15839921005509 0.24910521723526 0.52641503125604 15.999 > 38 77 O 0.84160078994491 0.75089478276474 0.02641503125604 15.999 > 39 78 O 0.84160078994491 0.75089478276474 0.52641503125604 15.999 > 39 79 O 0.25089478276474 0.65839921005509 0.27641503125604 15.999 > 40 80 O 0.25089478276474 0.65839921005509 0.77641503125604 15.999 > 40 81 O 0.79325130271311 0.37961607895764 0.01930056622693 15.999 > 41 82 O 0.79325130271311 0.37961607895764 0.51930056622693 15.999 > 41 83 O 0.12038392104236 0.29325130271311 0.26930056622693 15.999 > 42 84 O 0.12038392104236 0.29325130271311 0.76930056622693 15.999 > 42 85 O 0.87961607895764 0.70674869728689 0.26930056622693 15.999 > 43 86 O 0.87961607895764 0.70674869728689 0.76930056622693 15.999 > 43 87 O 0.05311170029704 0.60200047688435 0.37019190612133 15.999 > 44 88 O 0.05311170029704 0.60200047688435 0.87019190612133 15.999 > 44 *89 Nd 0.93472127674274 0.86789126789821 0.37595876867077 144.242 > 45 90 Nd 0.93472127674274 0.86789126789821 0.87595876867077 144.242 > 45 91 Nd 0.63210873210179 0.43472127674274 0.12595876867077 144.242 > 46 92 Nd 0.63210873210179 0.43472127674274 0.62595876867077 144.242 > 46 93 Nd 0.36789126789821 0.56527872325726 0.12595876867077 144.242 > 47 94 Nd 0.36789126789821 0.56527872325726 0.62595876867077 144.242 > 47 95 Nd 0.06527872325726 0.13210873210179 0.37595876867077 144.242 > 48 96 Nd 0.06527872325726 0.13210873210179 0.87595876867077 144.242 > 48 97 Nd 0.56527872325726 0.63210873210179 0.37404123132923 144.242 > 49 98 Nd 0.56527872325726 0.63210873210179 0.87404123132923 144.242 > 49 99 Nd 0.86789126789821 0.06527872325726 0.12404123132923 144.242 > 50 100 Nd 0.86789126789821 0.06527872325726 0.62404123132923 144.242 > 50 101 Nd 0.13210873210179 0.93472127674274 0.12404123132923 144.242 > 51 102 Nd 0.13210873210179 0.93472127674274 0.62404123132923 144.242 > 51 103 Nd 0.43472127674274 0.36789126789821 0.37404123132923 144.242 > 52 104 Nd 0.43472127674274 0.36789126789821 0.87404123132923 144.242 > 52 *105 Nd 0.36130611308973 0.05706461814591 0.33932323809774 144.242 > 53 106 Nd 0.36130611308973 0.05706461814591 0.83932323809774 144.242 > 53 107 Nd 0.44293538185409 0.86130611308973 0.08932323809774 144.242 > 54 108 Nd 0.44293538185409 0.86130611308973 0.58932323809774 144.242 > 54 109 Nd 0.55706461814591 0.13869388691027 0.08932323809774 144.242 > 55 110 Nd 0.55706461814591 0.13869388691027 0.58932323809774 144.242 > 55 111 Nd 0.63869388691027 0.94293538185409 0.33932323809774 144.242 > 56 112 Nd 0.63869388691027 0.94293538185409 0.83932323809774 144.242 > 56 113 Nd 0.13869388691027 0.44293538185409 0.41067676190226 144.242 > 57 114 Nd 0.13869388691027 0.44293538185409 0.91067676190226 144.242 > 57 115 Nd 0.05706461814591 0.63869388691027 0.16067676190226 144.242 > 58 116 Nd 0.05706461814591 0.63869388691027 0.66067676190226 144.242 > 58 117 Nd 0.94293538185409 0.36130611308973 0.16067676190226 144.242 > 59 118 Nd 0.94293538185409 0.36130611308973 0.66067676190226 144.242 > 59 119 Nd 0.86130611308973 0.55706461814591 0.41067676190226 144.242 > 60 120 Nd 0.86130611308973 0.55706461814591 0.91067676190226 144.242 > 60 *121 Re 0.77416349950392 0.66320185131342 0.15981204596898 186.207 > 61 122 Re 0.77416349950392 0.66320185131342 0.65981204596898 186.207 > 61 123 Re 0.83679814868658 0.27416349950392 0.40981204596898 186.207 > 62 124 Re 0.83679814868658 0.27416349950392 0.90981204596898 186.207 > 62 125 Re 0.16320185131341 0.72583650049608 0.40981204596898 186.207 > 63 126 Re 0.16320185131341 0.72583650049608 0.90981204596898 186.207 > 63 127 Re 0.22583650049608 0.33679814868658 0.15981204596898 186.207 > 64 128 Re 0.22583650049608 0.33679814868658 0.65981204596898 186.207 > 64 129 Re 0.72583650049608 0.83679814868658 0.09018795403102 186.207 > 65 130 Re 0.72583650049608 0.83679814868658 0.59018795403102 186.207 > 65 131 Re 0.66320185131342 0.22583650049608 0.34018795403102 186.207 > 66 132 Re 0.66320185131342 0.22583650049608 0.84018795403102 186.207 > 66 133 Re 0.33679814868658 0.77416349950392 0.34018795403102 186.207 > 67 134 Re 0.33679814868658 0.77416349950392 0.84018795403102 186.207 > 67 135 Re 0.27416349950392 0.16320185131341 0.09018795403102 186.207 > 68 136 Re 0.27416349950392 0.16320185131341 0.59018795403102 186.207 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2669715 -0.0006412 0.0000000 0.0006412 6.2669715 0.0000000 0.0000000 0.0000000 7.5673853 -------------------------- Born effective charges -------------------------- 1 O -2.7767492 0.2413057 0.0000000 -0.2413057 -2.7767492 0.0000000 0.0000000 -0.0000000 -2.8797985 2 O -2.7767492 0.2413057 0.0000000 -0.2413057 -2.7767492 0.0000000 0.0000000 -0.0000000 -2.8797985 3 O -2.7126793 0.2124162 0.0000000 -0.2124162 -2.7126793 0.0000000 0.0000000 -0.0000000 -2.9352152 4 O -2.7126793 0.2124162 0.0000000 -0.2124162 -2.7126793 0.0000000 0.0000000 -0.0000000 -2.9352152 5 O -2.1646107 -0.4722158 -0.5176730 -0.9315681 -2.2884079 -1.3711843 -0.0922850 -0.8900498 -2.8562875 6 O -2.2884079 0.9315681 1.3711843 0.4722158 -2.1646107 -0.5176730 0.8900498 -0.0922850 -2.8562875 7 O -2.2884079 0.9315681 -1.3711843 0.4722158 -2.1646107 0.5176730 -0.8900498 0.0922850 -2.8562875 8 O -2.1646107 -0.4722158 0.5176730 -0.9315681 -2.2884079 1.3711843 0.0922850 0.8900498 -2.8562875 9 O -2.1646107 -0.4722158 -0.5176730 -0.9315681 -2.2884079 -1.3711843 -0.0922850 -0.8900498 -2.8562875 10 O -2.2884079 0.9315681 1.3711843 0.4722158 -2.1646107 -0.5176730 0.8900498 -0.0922850 -2.8562875 11 O -2.2884079 0.9315681 -1.3711843 0.4722158 -2.1646107 0.5176730 -0.8900498 0.0922850 -2.8562875 12 O -2.1646107 -0.4722158 0.5176730 -0.9315681 -2.2884079 1.3711843 0.0922850 0.8900498 -2.8562875 13 O -2.9601064 0.3425437 0.1959142 0.9203312 -2.9182164 0.1907548 0.1465983 0.4371096 -2.1243863 14 O -2.9182164 -0.9203312 -0.1907548 -0.3425437 -2.9601064 0.1959142 -0.4371096 0.1465983 -2.1243863 15 O -2.9182164 -0.9203312 0.1907548 -0.3425437 -2.9601064 -0.1959142 0.4371096 -0.1465983 -2.1243863 16 O -2.9601064 0.3425437 -0.1959142 0.9203312 -2.9182164 -0.1907548 -0.1465983 -0.4371096 -2.1243863 17 O -1.2188182 -0.1758577 0.2030819 0.5777458 -3.1374817 1.1190382 -0.5222170 1.4057546 -2.6764067 18 O -2.9601064 0.3425437 0.1959142 0.9203312 -2.9182164 0.1907548 0.1465983 0.4371096 -2.1243863 19 O -2.9182164 -0.9203312 0.1907548 -0.3425437 -2.9601064 -0.1959142 0.4371096 -0.1465983 -2.1243863 20 O -2.9601064 0.3425437 -0.1959142 0.9203312 -2.9182164 -0.1907548 -0.1465983 -0.4371096 -2.1243863 21 O -1.2188182 -0.1758577 0.2030819 0.5777458 -3.1374817 1.1190382 -0.5222170 1.4057546 -2.6764067 22 O -3.1374817 -0.5777458 -1.1190382 0.1758577 -1.2188182 0.2030819 -1.4057546 -0.5222170 -2.6764067 23 O -3.1374817 -0.5777458 1.1190382 0.1758577 -1.2188182 -0.2030819 1.4057546 0.5222170 -2.6764067 24 O -1.2188182 -0.1758577 -0.2030819 0.5777458 -3.1374817 -1.1190382 0.5222170 -1.4057546 -2.6764067 25 O -1.9896469 -0.3202005 -0.0956900 -0.8522399 -2.7617388 1.1639283 0.1816261 0.7469065 -2.7340839 26 O -2.7617388 0.8522399 -1.1639283 0.3202005 -1.9896469 -0.0956900 -0.7469065 0.1816261 -2.7340839 27 O -2.7617388 0.8522399 1.1639283 0.3202005 -1.9896469 0.0956900 0.7469065 -0.1816261 -2.7340839 28 O -1.9896469 -0.3202005 0.0956900 -0.8522399 -2.7617388 -1.1639283 -0.1816261 -0.7469065 -2.7340839 29 O -1.9896469 -0.3202005 -0.0956900 -0.8522399 -2.7617388 1.1639283 0.1816261 0.7469065 -2.7340839 30 O -2.7617388 0.8522399 -1.1639283 0.3202005 -1.9896469 -0.0956900 -0.7469065 0.1816261 -2.7340839 31 O -2.7617388 0.8522399 1.1639283 0.3202005 -1.9896469 0.0956900 0.7469065 -0.1816261 -2.7340839 32 O -1.9896469 -0.3202005 0.0956900 -0.8522399 -2.7617388 -1.1639283 -0.1816261 -0.7469065 -2.7340839 33 O -1.7064102 -0.3303408 -0.0170326 -0.3414604 -2.1308581 0.8983866 -0.2217993 1.2064120 -1.9219235 34 O -2.1308581 0.3414604 -0.8983866 0.3303408 -1.7064102 -0.0170326 -1.2064120 -0.2217993 -1.9219235 35 O -2.1308581 0.3414604 0.8983866 0.3303408 -1.7064102 0.0170326 1.2064120 0.2217993 -1.9219235 36 O -1.7064102 -0.3303408 0.0170326 -0.3414604 -2.1308581 -0.8983866 0.2217993 -1.2064120 -1.9219235 37 O -1.7064102 -0.3303408 -0.0170326 -0.3414604 -2.1308581 0.8983866 -0.2217993 1.2064120 -1.9219235 38 O -2.1308581 0.3414604 -0.8983866 0.3303408 -1.7064102 -0.0170326 -1.2064120 -0.2217993 -1.9219235 39 O -2.1308581 0.3414604 0.8983866 0.3303408 -1.7064102 0.0170326 1.2064120 0.2217993 -1.9219235 40 O -1.7064102 -0.3303408 0.0170326 -0.3414604 -2.1308581 -0.8983866 0.2217993 -1.2064120 -1.9219235 41 O -1.2188182 -0.1758577 -0.2030819 0.5777458 -3.1374817 -1.1190382 0.5222170 -1.4057546 -2.6764067 42 O -3.1374817 -0.5777458 1.1190382 0.1758577 -1.2188182 -0.2030819 1.4057546 0.5222170 -2.6764067 43 O -3.1374817 -0.5777458 -1.1190382 0.1758577 -1.2188182 0.2030819 -1.4057546 -0.5222170 -2.6764067 44 O -2.9182164 -0.9203312 -0.1907548 -0.3425437 -2.9601064 0.1959142 -0.4371096 0.1465983 -2.1243863 45 Nd 5.2078631 0.2997928 0.0960631 0.7300071 3.8850160 0.2009227 -0.0326596 0.3118105 4.5960658 46 Nd 3.8850160 -0.7300071 -0.2009227 -0.2997928 5.2078631 0.0960631 -0.3118105 -0.0326596 4.5960658 47 Nd 3.8850160 -0.7300071 0.2009227 -0.2997928 5.2078631 -0.0960631 0.3118105 0.0326596 4.5960658 48 Nd 5.2078631 0.2997928 -0.0960631 0.7300071 3.8850160 -0.2009227 0.0326596 -0.3118105 4.5960658 49 Nd 5.2078631 0.2997928 0.0960631 0.7300071 3.8850160 0.2009227 -0.0326596 0.3118105 4.5960658 50 Nd 3.8850160 -0.7300071 -0.2009227 -0.2997928 5.2078631 0.0960631 -0.3118105 -0.0326596 4.5960658 51 Nd 3.8850160 -0.7300071 0.2009227 -0.2997928 5.2078631 -0.0960631 0.3118105 0.0326596 4.5960658 52 Nd 5.2078631 0.2997928 -0.0960631 0.7300071 3.8850160 -0.2009227 0.0326596 -0.3118105 4.5960658 53 Nd 3.9424703 -0.3969888 -0.1811448 -0.8585987 4.6488202 0.4277446 0.3121429 0.0819750 4.7578544 54 Nd 4.6488202 0.8585987 -0.4277446 0.3969888 3.9424703 -0.1811448 -0.0819750 0.3121429 4.7578544 55 Nd 4.6488202 0.8585987 0.4277446 0.3969888 3.9424703 0.1811448 0.0819750 -0.3121429 4.7578544 56 Nd 3.9424703 -0.3969888 0.1811448 -0.8585987 4.6488202 -0.4277446 -0.3121429 -0.0819750 4.7578544 57 Nd 3.9424703 -0.3969888 -0.1811448 -0.8585987 4.6488202 0.4277446 0.3121429 0.0819750 4.7578544 58 Nd 4.6488202 0.8585987 -0.4277446 0.3969888 3.9424703 -0.1811448 -0.0819750 0.3121429 4.7578544 59 Nd 4.6488202 0.8585987 0.4277446 0.3969888 3.9424703 0.1811448 0.0819750 -0.3121429 4.7578544 60 Nd 3.9424703 -0.3969888 0.1811448 -0.8585987 4.6488202 -0.4277446 -0.3121429 -0.0819750 4.7578544 61 Re 4.6151630 0.1565941 0.7143335 0.0859708 3.7216770 0.3285371 0.2097974 0.8029478 4.4129212 62 Re 3.7216770 -0.0859708 -0.3285371 -0.1565941 4.6151630 0.7143335 -0.8029478 0.2097974 4.4129212 63 Re 3.7216770 -0.0859708 0.3285371 -0.1565941 4.6151630 -0.7143335 0.8029478 -0.2097974 4.4129212 64 Re 4.6151630 0.1565941 -0.7143335 0.0859708 3.7216770 -0.3285371 -0.2097974 -0.8029478 4.4129212 65 Re 4.6151630 0.1565941 0.7143335 0.0859708 3.7216770 0.3285371 0.2097974 0.8029478 4.4129212 66 Re 3.7216770 -0.0859708 -0.3285371 -0.1565941 4.6151630 0.7143335 -0.8029478 0.2097974 4.4129212 67 Re 3.7216770 -0.0859708 0.3285371 -0.1565941 4.6151630 -0.7143335 0.8029478 -0.2097974 4.4129212 68 Re 4.6151630 0.1565941 -0.7143335 0.0859708 3.7216770 -0.3285371 -0.2097974 -0.8029478 4.4129212 ---------------------------------------------------------------------------- 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: 408/408 Permutation basis: 41820/41820 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5307 Number of blocks in projector: 5307 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 2304 Use submatrix version of eigh solver. (1) Block: 500 / 2304 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2304 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1500 / 2304 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 59 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2000 / 2304 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 61 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2304 / 2304 (1) 280 eigenvectors found. (1) Complementary block size: 150 (1) Compute compressed projector. (1) Use standard solver. (1) 118 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 1228 Use submatrix version of eigh solver. (1) Block: 500 / 1228 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1228 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1228 / 1228 (1) 212 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 1158 Use submatrix version of eigh solver. (1) Block: 500 / 1158 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1158 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1158 / 1158 (1) 147 eigenvectors found. (1) Complementary block size: 43 (1) Compute compressed projector. (1) Use standard solver. (1) 26 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 617 Use submatrix version of eigh solver. (1) Block: 500 / 617 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 617 / 617 (1) 109 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. Tree of FC basis block matrices: - (5307, 5230), data: False |-- (617, 607), data: False |-- (617, 8), data: (617, 18) @ (18, 8) |-- (117, 109), data: True |-- (500, 490), data: False |-- (500, 7), data: (500, 17) @ (17, 7) |-- (250, 243), data: True |-- (250, 240), data: True |-- (1158, 1141), data: False |-- (1158, 26), data: (1158, 43) @ (43, 26) |-- (158, 147), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1228, 1210), data: False |-- (1228, 30), data: (1228, 48) @ (48, 30) |-- (228, 212), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (2304, 2272), data: False |-- (2304, 118), data: (2304, 150) @ (150, 118) |-- (304, 280), data: True |-- (500, 468), data: False |-- (500, 29), data: (500, 61) @ (61, 29) |-- (250, 220), data: True |-- (250, 219), data: True |-- (500, 468), data: False |-- (500, 27), data: (500, 59) @ (59, 27) |-- (250, 223), data: True |-- (250, 218), data: True |-- (500, 470), data: False |-- (500, 16), data: (500, 46) @ (46, 16) |-- (250, 222), data: True |-- (250, 232), data: True |-- (500, 468), data: False |-- (500, 18), data: (500, 50) @ (50, 18) |-- (250, 228), data: True |-- (250, 222), data: True ----- Solver_atoms: 1 -- 136 / 136 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1040 - Time: 1.629 Solver_block: 200 / 1040 - Time: 1.485 Solver_block: 300 / 1040 - Time: 1.512 Solver_block: 400 / 1040 - Time: 1.508 Solver_block: 500 / 1040 - Time: 1.518 Solver_block: 600 / 1040 - Time: 1.423 Solver_block: 700 / 1040 - Time: 1.500 Solver_block: 800 / 1040 - Time: 1.502 Solver_block: 900 / 1040 - Time: 1.398 Solver_block: 1000 / 1040 - Time: 1.509 Solver_block: 1040 / 1040 - Time: 0.730 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 16.140 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 408/408 Permutation basis: 41820/41820 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5307 Number of blocks in projector: 5307 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 2304 Use submatrix version of eigh solver. (1) Block: 500 / 2304 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2304 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1500 / 2304 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 59 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2000 / 2304 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 61 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2304 / 2304 (1) 280 eigenvectors found. (1) Complementary block size: 150 (1) Compute compressed projector. (1) Use standard solver. (1) 118 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 1228 Use submatrix version of eigh solver. (1) Block: 500 / 1228 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1228 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1228 / 1228 (1) 212 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 1158 Use submatrix version of eigh solver. (1) Block: 500 / 1158 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1158 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1158 / 1158 (1) 147 eigenvectors found. (1) Complementary block size: 43 (1) Compute compressed projector. (1) Use standard solver. (1) 26 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 617 Use submatrix version of eigh solver. (1) Block: 500 / 617 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 617 / 617 (1) 109 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. Tree of FC basis block matrices: - (5307, 5230), data: False |-- (617, 607), data: False |-- (617, 8), data: (617, 18) @ (18, 8) |-- (117, 109), data: True |-- (500, 490), data: False |-- (500, 7), data: (500, 17) @ (17, 7) |-- (250, 243), data: True |-- (250, 240), data: True |-- (1158, 1141), data: False |-- (1158, 26), data: (1158, 43) @ (43, 26) |-- (158, 147), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1228, 1210), data: False |-- (1228, 30), data: (1228, 48) @ (48, 30) |-- (228, 212), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (2304, 2272), data: False |-- (2304, 118), data: (2304, 150) @ (150, 118) |-- (304, 280), data: True |-- (500, 468), data: False |-- (500, 29), data: (500, 61) @ (61, 29) |-- (250, 220), data: True |-- (250, 219), data: True |-- (500, 468), data: False |-- (500, 27), data: (500, 59) @ (59, 27) |-- (250, 223), data: True |-- (250, 218), data: True |-- (500, 470), data: False |-- (500, 16), data: (500, 46) @ (46, 16) |-- (250, 222), data: True |-- (250, 232), data: True |-- (500, 468), data: False |-- (500, 18), data: (500, 50) @ (50, 18) |-- (250, 228), data: True |-- (250, 222), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:19:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:19:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.643370709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.643370709999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.594003940000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 3 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 5 O 0.70421687862697 0.59205636553845 0.05665967838749 15.999 6 O 0.90794363446155 0.20421687862697 0.55665967838749 15.999 7 O 0.09205636553845 0.79578312137303 0.55665967838749 15.999 8 O 0.29578312137303 0.40794363446155 0.05665967838749 15.999 9 O 0.79578312137303 0.90794363446155 0.44334032161251 15.999 10 O 0.59205636553845 0.29578312137303 0.94334032161251 15.999 11 O 0.40794363446155 0.70421687862697 0.94334032161251 15.999 12 O 0.20421687862697 0.09205636553845 0.44334032161251 15.999 13 O 0.39799952311564 0.05311170029704 0.25961618775735 15.999 14 O 0.44688829970296 0.89799952311565 0.75961618775734 15.999 15 O 0.55311170029704 0.10200047688436 0.75961618775734 15.999 16 O 0.60200047688435 0.94688829970296 0.25961618775735 15.999 17 O 0.20674869728689 0.62038392104236 0.03860113245386 15.999 18 O 0.10200047688436 0.44688829970296 0.24038381224266 15.999 19 O 0.94688829970296 0.39799952311564 0.74038381224266 15.999 20 O 0.89799952311565 0.55311170029704 0.24038381224266 15.999 21 O 0.29325130271311 0.87961607895764 0.46139886754614 15.999 22 O 0.62038392104236 0.79325130271311 0.96139886754614 15.999 23 O 0.37961607895764 0.20674869728689 0.96139886754614 15.999 24 O 0.70674869728689 0.12038392104236 0.46139886754614 15.999 25 O 0.78022410992672 0.94211423895861 0.95559244332532 15.999 26 O 0.55788576104139 0.28022410992672 0.45559244332532 15.999 27 O 0.44211423895861 0.71977589007328 0.45559244332532 15.999 28 O 0.21977589007328 0.05788576104139 0.95559244332532 15.999 29 O 0.71977589007328 0.55788576104139 0.54440755667468 15.999 30 O 0.94211423895861 0.21977589007328 0.04440755667468 15.999 31 O 0.05788576104139 0.78022410992672 0.04440755667468 15.999 32 O 0.28022410992672 0.44211423895861 0.54440755667468 15.999 33 O 0.75089478276474 0.15839921005509 0.94716993748792 15.999 34 O 0.34160078994491 0.25089478276474 0.44716993748792 15.999 35 O 0.65839921005509 0.74910521723526 0.44716993748792 15.999 36 O 0.24910521723526 0.84160078994491 0.94716993748792 15.999 37 O 0.74910521723526 0.34160078994491 0.55283006251208 15.999 38 O 0.15839921005509 0.24910521723526 0.05283006251208 15.999 39 O 0.84160078994491 0.75089478276474 0.05283006251208 15.999 40 O 0.25089478276474 0.65839921005509 0.55283006251208 15.999 41 O 0.79325130271311 0.37961607895764 0.03860113245386 15.999 42 O 0.12038392104236 0.29325130271311 0.53860113245386 15.999 43 O 0.87961607895764 0.70674869728689 0.53860113245386 15.999 44 O 0.05311170029704 0.60200047688435 0.74038381224266 15.999 45 Nd 0.93472127674274 0.86789126789821 0.75191753734154 144.242 46 Nd 0.63210873210179 0.43472127674274 0.25191753734154 144.242 47 Nd 0.36789126789821 0.56527872325726 0.25191753734154 144.242 48 Nd 0.06527872325726 0.13210873210179 0.75191753734154 144.242 49 Nd 0.56527872325726 0.63210873210179 0.74808246265846 144.242 50 Nd 0.86789126789821 0.06527872325726 0.24808246265846 144.242 51 Nd 0.13210873210179 0.93472127674274 0.24808246265846 144.242 52 Nd 0.43472127674274 0.36789126789821 0.74808246265846 144.242 53 Nd 0.36130611308973 0.05706461814591 0.67864647619547 144.242 54 Nd 0.44293538185409 0.86130611308973 0.17864647619547 144.242 55 Nd 0.55706461814591 0.13869388691027 0.17864647619547 144.242 56 Nd 0.63869388691027 0.94293538185409 0.67864647619547 144.242 57 Nd 0.13869388691027 0.44293538185409 0.82135352380453 144.242 58 Nd 0.05706461814591 0.63869388691027 0.32135352380453 144.242 59 Nd 0.94293538185409 0.36130611308973 0.32135352380453 144.242 60 Nd 0.86130611308973 0.55706461814591 0.82135352380453 144.242 61 Re 0.77416349950392 0.66320185131342 0.31962409193796 186.207 62 Re 0.83679814868658 0.27416349950392 0.81962409193796 186.207 63 Re 0.16320185131341 0.72583650049608 0.81962409193796 186.207 64 Re 0.22583650049608 0.33679814868658 0.31962409193796 186.207 65 Re 0.72583650049608 0.83679814868658 0.18037590806204 186.207 66 Re 0.66320185131342 0.22583650049608 0.68037590806204 186.207 67 Re 0.33679814868658 0.77416349950392 0.68037590806204 186.207 68 Re 0.27416349950392 0.16320185131341 0.18037590806204 186.207 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.643370709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.643370709999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.188007880000001 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 3 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 3 4 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 3 5 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 5 6 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 5 7 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 7 9 O 0.70421687862697 0.59205636553845 0.02832983919375 15.999 > 9 10 O 0.70421687862697 0.59205636553845 0.52832983919374 15.999 > 9 11 O 0.90794363446155 0.20421687862697 0.27832983919374 15.999 > 11 12 O 0.90794363446155 0.20421687862697 0.77832983919374 15.999 > 11 13 O 0.09205636553845 0.79578312137303 0.27832983919374 15.999 > 13 14 O 0.09205636553845 0.79578312137303 0.77832983919374 15.999 > 13 15 O 0.29578312137303 0.40794363446155 0.02832983919375 15.999 > 15 16 O 0.29578312137303 0.40794363446155 0.52832983919374 15.999 > 15 17 O 0.79578312137303 0.90794363446155 0.22167016080626 15.999 > 17 18 O 0.79578312137303 0.90794363446155 0.72167016080626 15.999 > 17 19 O 0.59205636553845 0.29578312137303 0.47167016080626 15.999 > 19 20 O 0.59205636553845 0.29578312137303 0.97167016080626 15.999 > 19 21 O 0.40794363446155 0.70421687862697 0.47167016080626 15.999 > 21 22 O 0.40794363446155 0.70421687862697 0.97167016080626 15.999 > 21 23 O 0.20421687862697 0.09205636553845 0.22167016080626 15.999 > 23 24 O 0.20421687862697 0.09205636553845 0.72167016080626 15.999 > 23 25 O 0.39799952311564 0.05311170029704 0.12980809387867 15.999 > 25 26 O 0.39799952311564 0.05311170029704 0.62980809387867 15.999 > 25 27 O 0.44688829970296 0.89799952311565 0.37980809387867 15.999 > 27 28 O 0.44688829970296 0.89799952311565 0.87980809387867 15.999 > 27 29 O 0.55311170029704 0.10200047688436 0.37980809387867 15.999 > 29 30 O 0.55311170029704 0.10200047688436 0.87980809387867 15.999 > 29 31 O 0.60200047688435 0.94688829970296 0.12980809387867 15.999 > 31 32 O 0.60200047688435 0.94688829970296 0.62980809387867 15.999 > 31 33 O 0.20674869728689 0.62038392104236 0.01930056622693 15.999 > 33 34 O 0.20674869728689 0.62038392104236 0.51930056622693 15.999 > 33 35 O 0.10200047688436 0.44688829970296 0.12019190612133 15.999 > 35 36 O 0.10200047688436 0.44688829970296 0.62019190612133 15.999 > 35 37 O 0.94688829970296 0.39799952311564 0.37019190612133 15.999 > 37 38 O 0.94688829970296 0.39799952311564 0.87019190612133 15.999 > 37 39 O 0.89799952311565 0.55311170029704 0.12019190612133 15.999 > 39 40 O 0.89799952311565 0.55311170029704 0.62019190612133 15.999 > 39 41 O 0.29325130271311 0.87961607895764 0.23069943377307 15.999 > 41 42 O 0.29325130271311 0.87961607895764 0.73069943377307 15.999 > 41 43 O 0.62038392104236 0.79325130271311 0.48069943377307 15.999 > 43 44 O 0.62038392104236 0.79325130271311 0.98069943377307 15.999 > 43 45 O 0.37961607895764 0.20674869728689 0.48069943377307 15.999 > 45 46 O 0.37961607895764 0.20674869728689 0.98069943377307 15.999 > 45 47 O 0.70674869728689 0.12038392104236 0.23069943377307 15.999 > 47 48 O 0.70674869728689 0.12038392104236 0.73069943377307 15.999 > 47 49 O 0.78022410992672 0.94211423895861 0.47779622166266 15.999 > 49 50 O 0.78022410992672 0.94211423895861 0.97779622166266 15.999 > 49 51 O 0.55788576104139 0.28022410992672 0.22779622166266 15.999 > 51 52 O 0.55788576104139 0.28022410992672 0.72779622166266 15.999 > 51 53 O 0.44211423895861 0.71977589007328 0.22779622166266 15.999 > 53 54 O 0.44211423895861 0.71977589007328 0.72779622166266 15.999 > 53 55 O 0.21977589007328 0.05788576104139 0.47779622166266 15.999 > 55 56 O 0.21977589007328 0.05788576104139 0.97779622166266 15.999 > 55 57 O 0.71977589007328 0.55788576104139 0.27220377833734 15.999 > 57 58 O 0.71977589007328 0.55788576104139 0.77220377833734 15.999 > 57 59 O 0.94211423895861 0.21977589007328 0.02220377833734 15.999 > 59 60 O 0.94211423895861 0.21977589007328 0.52220377833734 15.999 > 59 61 O 0.05788576104139 0.78022410992672 0.02220377833734 15.999 > 61 62 O 0.05788576104139 0.78022410992672 0.52220377833734 15.999 > 61 63 O 0.28022410992672 0.44211423895861 0.27220377833734 15.999 > 63 64 O 0.28022410992672 0.44211423895861 0.77220377833734 15.999 > 63 65 O 0.75089478276474 0.15839921005509 0.47358496874396 15.999 > 65 66 O 0.75089478276474 0.15839921005509 0.97358496874396 15.999 > 65 67 O 0.34160078994491 0.25089478276474 0.22358496874396 15.999 > 67 68 O 0.34160078994491 0.25089478276474 0.72358496874396 15.999 > 67 69 O 0.65839921005509 0.74910521723526 0.22358496874396 15.999 > 69 70 O 0.65839921005509 0.74910521723526 0.72358496874396 15.999 > 69 71 O 0.24910521723526 0.84160078994491 0.47358496874396 15.999 > 71 72 O 0.24910521723526 0.84160078994491 0.97358496874396 15.999 > 71 73 O 0.74910521723526 0.34160078994491 0.27641503125604 15.999 > 73 74 O 0.74910521723526 0.34160078994491 0.77641503125604 15.999 > 73 75 O 0.15839921005509 0.24910521723526 0.02641503125604 15.999 > 75 76 O 0.15839921005509 0.24910521723526 0.52641503125604 15.999 > 75 77 O 0.84160078994491 0.75089478276474 0.02641503125604 15.999 > 77 78 O 0.84160078994491 0.75089478276474 0.52641503125604 15.999 > 77 79 O 0.25089478276474 0.65839921005509 0.27641503125604 15.999 > 79 80 O 0.25089478276474 0.65839921005509 0.77641503125604 15.999 > 79 81 O 0.79325130271311 0.37961607895764 0.01930056622693 15.999 > 81 82 O 0.79325130271311 0.37961607895764 0.51930056622693 15.999 > 81 83 O 0.12038392104236 0.29325130271311 0.26930056622693 15.999 > 83 84 O 0.12038392104236 0.29325130271311 0.76930056622693 15.999 > 83 85 O 0.87961607895764 0.70674869728689 0.26930056622693 15.999 > 85 86 O 0.87961607895764 0.70674869728689 0.76930056622693 15.999 > 85 87 O 0.05311170029704 0.60200047688435 0.37019190612133 15.999 > 87 88 O 0.05311170029704 0.60200047688435 0.87019190612133 15.999 > 87 89 Nd 0.93472127674274 0.86789126789821 0.37595876867077 144.242 > 89 90 Nd 0.93472127674274 0.86789126789821 0.87595876867077 144.242 > 89 91 Nd 0.63210873210179 0.43472127674274 0.12595876867077 144.242 > 91 92 Nd 0.63210873210179 0.43472127674274 0.62595876867077 144.242 > 91 93 Nd 0.36789126789821 0.56527872325726 0.12595876867077 144.242 > 93 94 Nd 0.36789126789821 0.56527872325726 0.62595876867077 144.242 > 93 95 Nd 0.06527872325726 0.13210873210179 0.37595876867077 144.242 > 95 96 Nd 0.06527872325726 0.13210873210179 0.87595876867077 144.242 > 95 97 Nd 0.56527872325726 0.63210873210179 0.37404123132923 144.242 > 97 98 Nd 0.56527872325726 0.63210873210179 0.87404123132923 144.242 > 97 99 Nd 0.86789126789821 0.06527872325726 0.12404123132923 144.242 > 99 100 Nd 0.86789126789821 0.06527872325726 0.62404123132923 144.242 > 99 101 Nd 0.13210873210179 0.93472127674274 0.12404123132923 144.242 > 101 102 Nd 0.13210873210179 0.93472127674274 0.62404123132923 144.242 > 101 103 Nd 0.43472127674274 0.36789126789821 0.37404123132923 144.242 > 103 104 Nd 0.43472127674274 0.36789126789821 0.87404123132923 144.242 > 103 105 Nd 0.36130611308973 0.05706461814591 0.33932323809774 144.242 > 105 106 Nd 0.36130611308973 0.05706461814591 0.83932323809774 144.242 > 105 107 Nd 0.44293538185409 0.86130611308973 0.08932323809774 144.242 > 107 108 Nd 0.44293538185409 0.86130611308973 0.58932323809774 144.242 > 107 109 Nd 0.55706461814591 0.13869388691027 0.08932323809774 144.242 > 109 110 Nd 0.55706461814591 0.13869388691027 0.58932323809774 144.242 > 109 111 Nd 0.63869388691027 0.94293538185409 0.33932323809774 144.242 > 111 112 Nd 0.63869388691027 0.94293538185409 0.83932323809774 144.242 > 111 113 Nd 0.13869388691027 0.44293538185409 0.41067676190226 144.242 > 113 114 Nd 0.13869388691027 0.44293538185409 0.91067676190226 144.242 > 113 115 Nd 0.05706461814591 0.63869388691027 0.16067676190226 144.242 > 115 116 Nd 0.05706461814591 0.63869388691027 0.66067676190226 144.242 > 115 117 Nd 0.94293538185409 0.36130611308973 0.16067676190226 144.242 > 117 118 Nd 0.94293538185409 0.36130611308973 0.66067676190226 144.242 > 117 119 Nd 0.86130611308973 0.55706461814591 0.41067676190226 144.242 > 119 120 Nd 0.86130611308973 0.55706461814591 0.91067676190226 144.242 > 119 121 Re 0.77416349950392 0.66320185131342 0.15981204596898 186.207 > 121 122 Re 0.77416349950392 0.66320185131342 0.65981204596898 186.207 > 121 123 Re 0.83679814868658 0.27416349950392 0.40981204596898 186.207 > 123 124 Re 0.83679814868658 0.27416349950392 0.90981204596898 186.207 > 123 125 Re 0.16320185131341 0.72583650049608 0.40981204596898 186.207 > 125 126 Re 0.16320185131341 0.72583650049608 0.90981204596898 186.207 > 125 127 Re 0.22583650049608 0.33679814868658 0.15981204596898 186.207 > 127 128 Re 0.22583650049608 0.33679814868658 0.65981204596898 186.207 > 127 129 Re 0.72583650049608 0.83679814868658 0.09018795403102 186.207 > 129 130 Re 0.72583650049608 0.83679814868658 0.59018795403102 186.207 > 129 131 Re 0.66320185131342 0.22583650049608 0.34018795403102 186.207 > 131 132 Re 0.66320185131342 0.22583650049608 0.84018795403102 186.207 > 131 133 Re 0.33679814868658 0.77416349950392 0.34018795403102 186.207 > 133 134 Re 0.33679814868658 0.77416349950392 0.84018795403102 186.207 > 133 135 Re 0.27416349950392 0.16320185131341 0.09018795403102 186.207 > 135 136 Re 0.27416349950392 0.16320185131341 0.59018795403102 186.207 > 135 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2669715 -0.0006412 0.0000000 0.0006412 6.2669715 0.0000000 0.0000000 0.0000000 7.5673853 -------------------------- Born effective charges -------------------------- 1 O -2.7767492 0.2413057 0.0000000 -0.2413057 -2.7767492 0.0000000 0.0000000 -0.0000000 -2.8797985 2 O -2.7767492 0.2413057 0.0000000 -0.2413057 -2.7767492 0.0000000 0.0000000 -0.0000000 -2.8797985 3 O -2.7126793 0.2124162 0.0000000 -0.2124162 -2.7126793 0.0000000 0.0000000 -0.0000000 -2.9352152 4 O -2.7126793 0.2124162 0.0000000 -0.2124162 -2.7126793 0.0000000 0.0000000 -0.0000000 -2.9352152 5 O -2.1646107 -0.4722158 -0.5176730 -0.9315681 -2.2884079 -1.3711843 -0.0922850 -0.8900498 -2.8562875 6 O -2.2884079 0.9315681 1.3711843 0.4722158 -2.1646107 -0.5176730 0.8900498 -0.0922850 -2.8562875 7 O -2.2884079 0.9315681 -1.3711843 0.4722158 -2.1646107 0.5176730 -0.8900498 0.0922850 -2.8562875 8 O -2.1646107 -0.4722158 0.5176730 -0.9315681 -2.2884079 1.3711843 0.0922850 0.8900498 -2.8562875 9 O -2.1646107 -0.4722158 -0.5176730 -0.9315681 -2.2884079 -1.3711843 -0.0922850 -0.8900498 -2.8562875 10 O -2.2884079 0.9315681 1.3711843 0.4722158 -2.1646107 -0.5176730 0.8900498 -0.0922850 -2.8562875 11 O -2.2884079 0.9315681 -1.3711843 0.4722158 -2.1646107 0.5176730 -0.8900498 0.0922850 -2.8562875 12 O -2.1646107 -0.4722158 0.5176730 -0.9315681 -2.2884079 1.3711843 0.0922850 0.8900498 -2.8562875 13 O -2.9601064 0.3425437 0.1959142 0.9203312 -2.9182164 0.1907548 0.1465983 0.4371096 -2.1243863 14 O -2.9182164 -0.9203312 -0.1907548 -0.3425437 -2.9601064 0.1959142 -0.4371096 0.1465983 -2.1243863 15 O -2.9182164 -0.9203312 0.1907548 -0.3425437 -2.9601064 -0.1959142 0.4371096 -0.1465983 -2.1243863 16 O -2.9601064 0.3425437 -0.1959142 0.9203312 -2.9182164 -0.1907548 -0.1465983 -0.4371096 -2.1243863 17 O -1.2188182 -0.1758577 0.2030819 0.5777458 -3.1374817 1.1190382 -0.5222170 1.4057546 -2.6764067 18 O -2.9601064 0.3425437 0.1959142 0.9203312 -2.9182164 0.1907548 0.1465983 0.4371096 -2.1243863 19 O -2.9182164 -0.9203312 0.1907548 -0.3425437 -2.9601064 -0.1959142 0.4371096 -0.1465983 -2.1243863 20 O -2.9601064 0.3425437 -0.1959142 0.9203312 -2.9182164 -0.1907548 -0.1465983 -0.4371096 -2.1243863 21 O -1.2188182 -0.1758577 0.2030819 0.5777458 -3.1374817 1.1190382 -0.5222170 1.4057546 -2.6764067 22 O -3.1374817 -0.5777458 -1.1190382 0.1758577 -1.2188182 0.2030819 -1.4057546 -0.5222170 -2.6764067 23 O -3.1374817 -0.5777458 1.1190382 0.1758577 -1.2188182 -0.2030819 1.4057546 0.5222170 -2.6764067 24 O -1.2188182 -0.1758577 -0.2030819 0.5777458 -3.1374817 -1.1190382 0.5222170 -1.4057546 -2.6764067 25 O -1.9896469 -0.3202005 -0.0956900 -0.8522399 -2.7617388 1.1639283 0.1816261 0.7469065 -2.7340839 26 O -2.7617388 0.8522399 -1.1639283 0.3202005 -1.9896469 -0.0956900 -0.7469065 0.1816261 -2.7340839 27 O -2.7617388 0.8522399 1.1639283 0.3202005 -1.9896469 0.0956900 0.7469065 -0.1816261 -2.7340839 28 O -1.9896469 -0.3202005 0.0956900 -0.8522399 -2.7617388 -1.1639283 -0.1816261 -0.7469065 -2.7340839 29 O -1.9896469 -0.3202005 -0.0956900 -0.8522399 -2.7617388 1.1639283 0.1816261 0.7469065 -2.7340839 30 O -2.7617388 0.8522399 -1.1639283 0.3202005 -1.9896469 -0.0956900 -0.7469065 0.1816261 -2.7340839 31 O -2.7617388 0.8522399 1.1639283 0.3202005 -1.9896469 0.0956900 0.7469065 -0.1816261 -2.7340839 32 O -1.9896469 -0.3202005 0.0956900 -0.8522399 -2.7617388 -1.1639283 -0.1816261 -0.7469065 -2.7340839 33 O -1.7064102 -0.3303408 -0.0170326 -0.3414604 -2.1308581 0.8983866 -0.2217993 1.2064120 -1.9219235 34 O -2.1308581 0.3414604 -0.8983866 0.3303408 -1.7064102 -0.0170326 -1.2064120 -0.2217993 -1.9219235 35 O -2.1308581 0.3414604 0.8983866 0.3303408 -1.7064102 0.0170326 1.2064120 0.2217993 -1.9219235 36 O -1.7064102 -0.3303408 0.0170326 -0.3414604 -2.1308581 -0.8983866 0.2217993 -1.2064120 -1.9219235 37 O -1.7064102 -0.3303408 -0.0170326 -0.3414604 -2.1308581 0.8983866 -0.2217993 1.2064120 -1.9219235 38 O -2.1308581 0.3414604 -0.8983866 0.3303408 -1.7064102 -0.0170326 -1.2064120 -0.2217993 -1.9219235 39 O -2.1308581 0.3414604 0.8983866 0.3303408 -1.7064102 0.0170326 1.2064120 0.2217993 -1.9219235 40 O -1.7064102 -0.3303408 0.0170326 -0.3414604 -2.1308581 -0.8983866 0.2217993 -1.2064120 -1.9219235 41 O -1.2188182 -0.1758577 -0.2030819 0.5777458 -3.1374817 -1.1190382 0.5222170 -1.4057546 -2.6764067 42 O -3.1374817 -0.5777458 1.1190382 0.1758577 -1.2188182 -0.2030819 1.4057546 0.5222170 -2.6764067 43 O -3.1374817 -0.5777458 -1.1190382 0.1758577 -1.2188182 0.2030819 -1.4057546 -0.5222170 -2.6764067 44 O -2.9182164 -0.9203312 -0.1907548 -0.3425437 -2.9601064 0.1959142 -0.4371096 0.1465983 -2.1243863 45 Nd 5.2078631 0.2997928 0.0960631 0.7300071 3.8850160 0.2009227 -0.0326596 0.3118105 4.5960658 46 Nd 3.8850160 -0.7300071 -0.2009227 -0.2997928 5.2078631 0.0960631 -0.3118105 -0.0326596 4.5960658 47 Nd 3.8850160 -0.7300071 0.2009227 -0.2997928 5.2078631 -0.0960631 0.3118105 0.0326596 4.5960658 48 Nd 5.2078631 0.2997928 -0.0960631 0.7300071 3.8850160 -0.2009227 0.0326596 -0.3118105 4.5960658 49 Nd 5.2078631 0.2997928 0.0960631 0.7300071 3.8850160 0.2009227 -0.0326596 0.3118105 4.5960658 50 Nd 3.8850160 -0.7300071 -0.2009227 -0.2997928 5.2078631 0.0960631 -0.3118105 -0.0326596 4.5960658 51 Nd 3.8850160 -0.7300071 0.2009227 -0.2997928 5.2078631 -0.0960631 0.3118105 0.0326596 4.5960658 52 Nd 5.2078631 0.2997928 -0.0960631 0.7300071 3.8850160 -0.2009227 0.0326596 -0.3118105 4.5960658 53 Nd 3.9424703 -0.3969888 -0.1811448 -0.8585987 4.6488202 0.4277446 0.3121429 0.0819750 4.7578544 54 Nd 4.6488202 0.8585987 -0.4277446 0.3969888 3.9424703 -0.1811448 -0.0819750 0.3121429 4.7578544 55 Nd 4.6488202 0.8585987 0.4277446 0.3969888 3.9424703 0.1811448 0.0819750 -0.3121429 4.7578544 56 Nd 3.9424703 -0.3969888 0.1811448 -0.8585987 4.6488202 -0.4277446 -0.3121429 -0.0819750 4.7578544 57 Nd 3.9424703 -0.3969888 -0.1811448 -0.8585987 4.6488202 0.4277446 0.3121429 0.0819750 4.7578544 58 Nd 4.6488202 0.8585987 -0.4277446 0.3969888 3.9424703 -0.1811448 -0.0819750 0.3121429 4.7578544 59 Nd 4.6488202 0.8585987 0.4277446 0.3969888 3.9424703 0.1811448 0.0819750 -0.3121429 4.7578544 60 Nd 3.9424703 -0.3969888 0.1811448 -0.8585987 4.6488202 -0.4277446 -0.3121429 -0.0819750 4.7578544 61 Re 4.6151630 0.1565941 0.7143335 0.0859708 3.7216770 0.3285371 0.2097974 0.8029478 4.4129212 62 Re 3.7216770 -0.0859708 -0.3285371 -0.1565941 4.6151630 0.7143335 -0.8029478 0.2097974 4.4129212 63 Re 3.7216770 -0.0859708 0.3285371 -0.1565941 4.6151630 -0.7143335 0.8029478 -0.2097974 4.4129212 64 Re 4.6151630 0.1565941 -0.7143335 0.0859708 3.7216770 -0.3285371 -0.2097974 -0.8029478 4.4129212 65 Re 4.6151630 0.1565941 0.7143335 0.0859708 3.7216770 0.3285371 0.2097974 0.8029478 4.4129212 66 Re 3.7216770 -0.0859708 -0.3285371 -0.1565941 4.6151630 0.7143335 -0.8029478 0.2097974 4.4129212 67 Re 3.7216770 -0.0859708 0.3285371 -0.1565941 4.6151630 -0.7143335 0.8029478 -0.2097974 4.4129212 68 Re 4.6151630 0.1565941 -0.7143335 0.0859708 3.7216770 -0.3285371 -0.2097974 -0.8029478 4.4129212 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, 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[ 105, 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[ 121, 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 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:21:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:21:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.643370709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.643370709999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.594003940000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 3 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 5 O 0.70421687862697 0.59205636553845 0.05665967838749 15.999 6 O 0.90794363446155 0.20421687862697 0.55665967838749 15.999 7 O 0.09205636553845 0.79578312137303 0.55665967838749 15.999 8 O 0.29578312137303 0.40794363446155 0.05665967838749 15.999 9 O 0.79578312137303 0.90794363446155 0.44334032161251 15.999 10 O 0.59205636553845 0.29578312137303 0.94334032161251 15.999 11 O 0.40794363446155 0.70421687862697 0.94334032161251 15.999 12 O 0.20421687862697 0.09205636553845 0.44334032161251 15.999 13 O 0.39799952311564 0.05311170029704 0.25961618775735 15.999 14 O 0.44688829970296 0.89799952311565 0.75961618775734 15.999 15 O 0.55311170029704 0.10200047688436 0.75961618775734 15.999 16 O 0.60200047688435 0.94688829970296 0.25961618775735 15.999 17 O 0.20674869728689 0.62038392104236 0.03860113245386 15.999 18 O 0.10200047688436 0.44688829970296 0.24038381224266 15.999 19 O 0.94688829970296 0.39799952311564 0.74038381224266 15.999 20 O 0.89799952311565 0.55311170029704 0.24038381224266 15.999 21 O 0.29325130271311 0.87961607895764 0.46139886754614 15.999 22 O 0.62038392104236 0.79325130271311 0.96139886754614 15.999 23 O 0.37961607895764 0.20674869728689 0.96139886754614 15.999 24 O 0.70674869728689 0.12038392104236 0.46139886754614 15.999 25 O 0.78022410992672 0.94211423895861 0.95559244332532 15.999 26 O 0.55788576104139 0.28022410992672 0.45559244332532 15.999 27 O 0.44211423895861 0.71977589007328 0.45559244332532 15.999 28 O 0.21977589007328 0.05788576104139 0.95559244332532 15.999 29 O 0.71977589007328 0.55788576104139 0.54440755667468 15.999 30 O 0.94211423895861 0.21977589007328 0.04440755667468 15.999 31 O 0.05788576104139 0.78022410992672 0.04440755667468 15.999 32 O 0.28022410992672 0.44211423895861 0.54440755667468 15.999 33 O 0.75089478276474 0.15839921005509 0.94716993748792 15.999 34 O 0.34160078994491 0.25089478276474 0.44716993748792 15.999 35 O 0.65839921005509 0.74910521723526 0.44716993748792 15.999 36 O 0.24910521723526 0.84160078994491 0.94716993748792 15.999 37 O 0.74910521723526 0.34160078994491 0.55283006251208 15.999 38 O 0.15839921005509 0.24910521723526 0.05283006251208 15.999 39 O 0.84160078994491 0.75089478276474 0.05283006251208 15.999 40 O 0.25089478276474 0.65839921005509 0.55283006251208 15.999 41 O 0.79325130271311 0.37961607895764 0.03860113245386 15.999 42 O 0.12038392104236 0.29325130271311 0.53860113245386 15.999 43 O 0.87961607895764 0.70674869728689 0.53860113245386 15.999 44 O 0.05311170029704 0.60200047688435 0.74038381224266 15.999 45 Nd 0.93472127674274 0.86789126789821 0.75191753734154 144.242 46 Nd 0.63210873210179 0.43472127674274 0.25191753734154 144.242 47 Nd 0.36789126789821 0.56527872325726 0.25191753734154 144.242 48 Nd 0.06527872325726 0.13210873210179 0.75191753734154 144.242 49 Nd 0.56527872325726 0.63210873210179 0.74808246265846 144.242 50 Nd 0.86789126789821 0.06527872325726 0.24808246265846 144.242 51 Nd 0.13210873210179 0.93472127674274 0.24808246265846 144.242 52 Nd 0.43472127674274 0.36789126789821 0.74808246265846 144.242 53 Nd 0.36130611308973 0.05706461814591 0.67864647619547 144.242 54 Nd 0.44293538185409 0.86130611308973 0.17864647619547 144.242 55 Nd 0.55706461814591 0.13869388691027 0.17864647619547 144.242 56 Nd 0.63869388691027 0.94293538185409 0.67864647619547 144.242 57 Nd 0.13869388691027 0.44293538185409 0.82135352380453 144.242 58 Nd 0.05706461814591 0.63869388691027 0.32135352380453 144.242 59 Nd 0.94293538185409 0.36130611308973 0.32135352380453 144.242 60 Nd 0.86130611308973 0.55706461814591 0.82135352380453 144.242 61 Re 0.77416349950392 0.66320185131342 0.31962409193796 186.207 62 Re 0.83679814868658 0.27416349950392 0.81962409193796 186.207 63 Re 0.16320185131341 0.72583650049608 0.81962409193796 186.207 64 Re 0.22583650049608 0.33679814868658 0.31962409193796 186.207 65 Re 0.72583650049608 0.83679814868658 0.18037590806204 186.207 66 Re 0.66320185131342 0.22583650049608 0.68037590806204 186.207 67 Re 0.33679814868658 0.77416349950392 0.68037590806204 186.207 68 Re 0.27416349950392 0.16320185131341 0.18037590806204 186.207 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.643370709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.643370709999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.188007880000001 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 3 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 3 4 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 3 5 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 5 6 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 5 7 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 7 9 O 0.70421687862697 0.59205636553845 0.02832983919375 15.999 > 9 10 O 0.70421687862697 0.59205636553845 0.52832983919374 15.999 > 9 11 O 0.90794363446155 0.20421687862697 0.27832983919374 15.999 > 11 12 O 0.90794363446155 0.20421687862697 0.77832983919374 15.999 > 11 13 O 0.09205636553845 0.79578312137303 0.27832983919374 15.999 > 13 14 O 0.09205636553845 0.79578312137303 0.77832983919374 15.999 > 13 15 O 0.29578312137303 0.40794363446155 0.02832983919375 15.999 > 15 16 O 0.29578312137303 0.40794363446155 0.52832983919374 15.999 > 15 17 O 0.79578312137303 0.90794363446155 0.22167016080626 15.999 > 17 18 O 0.79578312137303 0.90794363446155 0.72167016080626 15.999 > 17 19 O 0.59205636553845 0.29578312137303 0.47167016080626 15.999 > 19 20 O 0.59205636553845 0.29578312137303 0.97167016080626 15.999 > 19 21 O 0.40794363446155 0.70421687862697 0.47167016080626 15.999 > 21 22 O 0.40794363446155 0.70421687862697 0.97167016080626 15.999 > 21 23 O 0.20421687862697 0.09205636553845 0.22167016080626 15.999 > 23 24 O 0.20421687862697 0.09205636553845 0.72167016080626 15.999 > 23 25 O 0.39799952311564 0.05311170029704 0.12980809387867 15.999 > 25 26 O 0.39799952311564 0.05311170029704 0.62980809387867 15.999 > 25 27 O 0.44688829970296 0.89799952311565 0.37980809387867 15.999 > 27 28 O 0.44688829970296 0.89799952311565 0.87980809387867 15.999 > 27 29 O 0.55311170029704 0.10200047688436 0.37980809387867 15.999 > 29 30 O 0.55311170029704 0.10200047688436 0.87980809387867 15.999 > 29 31 O 0.60200047688435 0.94688829970296 0.12980809387867 15.999 > 31 32 O 0.60200047688435 0.94688829970296 0.62980809387867 15.999 > 31 33 O 0.20674869728689 0.62038392104236 0.01930056622693 15.999 > 33 34 O 0.20674869728689 0.62038392104236 0.51930056622693 15.999 > 33 35 O 0.10200047688436 0.44688829970296 0.12019190612133 15.999 > 35 36 O 0.10200047688436 0.44688829970296 0.62019190612133 15.999 > 35 37 O 0.94688829970296 0.39799952311564 0.37019190612133 15.999 > 37 38 O 0.94688829970296 0.39799952311564 0.87019190612133 15.999 > 37 39 O 0.89799952311565 0.55311170029704 0.12019190612133 15.999 > 39 40 O 0.89799952311565 0.55311170029704 0.62019190612133 15.999 > 39 41 O 0.29325130271311 0.87961607895764 0.23069943377307 15.999 > 41 42 O 0.29325130271311 0.87961607895764 0.73069943377307 15.999 > 41 43 O 0.62038392104236 0.79325130271311 0.48069943377307 15.999 > 43 44 O 0.62038392104236 0.79325130271311 0.98069943377307 15.999 > 43 45 O 0.37961607895764 0.20674869728689 0.48069943377307 15.999 > 45 46 O 0.37961607895764 0.20674869728689 0.98069943377307 15.999 > 45 47 O 0.70674869728689 0.12038392104236 0.23069943377307 15.999 > 47 48 O 0.70674869728689 0.12038392104236 0.73069943377307 15.999 > 47 49 O 0.78022410992672 0.94211423895861 0.47779622166266 15.999 > 49 50 O 0.78022410992672 0.94211423895861 0.97779622166266 15.999 > 49 51 O 0.55788576104139 0.28022410992672 0.22779622166266 15.999 > 51 52 O 0.55788576104139 0.28022410992672 0.72779622166266 15.999 > 51 53 O 0.44211423895861 0.71977589007328 0.22779622166266 15.999 > 53 54 O 0.44211423895861 0.71977589007328 0.72779622166266 15.999 > 53 55 O 0.21977589007328 0.05788576104139 0.47779622166266 15.999 > 55 56 O 0.21977589007328 0.05788576104139 0.97779622166266 15.999 > 55 57 O 0.71977589007328 0.55788576104139 0.27220377833734 15.999 > 57 58 O 0.71977589007328 0.55788576104139 0.77220377833734 15.999 > 57 59 O 0.94211423895861 0.21977589007328 0.02220377833734 15.999 > 59 60 O 0.94211423895861 0.21977589007328 0.52220377833734 15.999 > 59 61 O 0.05788576104139 0.78022410992672 0.02220377833734 15.999 > 61 62 O 0.05788576104139 0.78022410992672 0.52220377833734 15.999 > 61 63 O 0.28022410992672 0.44211423895861 0.27220377833734 15.999 > 63 64 O 0.28022410992672 0.44211423895861 0.77220377833734 15.999 > 63 65 O 0.75089478276474 0.15839921005509 0.47358496874396 15.999 > 65 66 O 0.75089478276474 0.15839921005509 0.97358496874396 15.999 > 65 67 O 0.34160078994491 0.25089478276474 0.22358496874396 15.999 > 67 68 O 0.34160078994491 0.25089478276474 0.72358496874396 15.999 > 67 69 O 0.65839921005509 0.74910521723526 0.22358496874396 15.999 > 69 70 O 0.65839921005509 0.74910521723526 0.72358496874396 15.999 > 69 71 O 0.24910521723526 0.84160078994491 0.47358496874396 15.999 > 71 72 O 0.24910521723526 0.84160078994491 0.97358496874396 15.999 > 71 73 O 0.74910521723526 0.34160078994491 0.27641503125604 15.999 > 73 74 O 0.74910521723526 0.34160078994491 0.77641503125604 15.999 > 73 75 O 0.15839921005509 0.24910521723526 0.02641503125604 15.999 > 75 76 O 0.15839921005509 0.24910521723526 0.52641503125604 15.999 > 75 77 O 0.84160078994491 0.75089478276474 0.02641503125604 15.999 > 77 78 O 0.84160078994491 0.75089478276474 0.52641503125604 15.999 > 77 79 O 0.25089478276474 0.65839921005509 0.27641503125604 15.999 > 79 80 O 0.25089478276474 0.65839921005509 0.77641503125604 15.999 > 79 81 O 0.79325130271311 0.37961607895764 0.01930056622693 15.999 > 81 82 O 0.79325130271311 0.37961607895764 0.51930056622693 15.999 > 81 83 O 0.12038392104236 0.29325130271311 0.26930056622693 15.999 > 83 84 O 0.12038392104236 0.29325130271311 0.76930056622693 15.999 > 83 85 O 0.87961607895764 0.70674869728689 0.26930056622693 15.999 > 85 86 O 0.87961607895764 0.70674869728689 0.76930056622693 15.999 > 85 87 O 0.05311170029704 0.60200047688435 0.37019190612133 15.999 > 87 88 O 0.05311170029704 0.60200047688435 0.87019190612133 15.999 > 87 89 Nd 0.93472127674274 0.86789126789821 0.37595876867077 144.242 > 89 90 Nd 0.93472127674274 0.86789126789821 0.87595876867077 144.242 > 89 91 Nd 0.63210873210179 0.43472127674274 0.12595876867077 144.242 > 91 92 Nd 0.63210873210179 0.43472127674274 0.62595876867077 144.242 > 91 93 Nd 0.36789126789821 0.56527872325726 0.12595876867077 144.242 > 93 94 Nd 0.36789126789821 0.56527872325726 0.62595876867077 144.242 > 93 95 Nd 0.06527872325726 0.13210873210179 0.37595876867077 144.242 > 95 96 Nd 0.06527872325726 0.13210873210179 0.87595876867077 144.242 > 95 97 Nd 0.56527872325726 0.63210873210179 0.37404123132923 144.242 > 97 98 Nd 0.56527872325726 0.63210873210179 0.87404123132923 144.242 > 97 99 Nd 0.86789126789821 0.06527872325726 0.12404123132923 144.242 > 99 100 Nd 0.86789126789821 0.06527872325726 0.62404123132923 144.242 > 99 101 Nd 0.13210873210179 0.93472127674274 0.12404123132923 144.242 > 101 102 Nd 0.13210873210179 0.93472127674274 0.62404123132923 144.242 > 101 103 Nd 0.43472127674274 0.36789126789821 0.37404123132923 144.242 > 103 104 Nd 0.43472127674274 0.36789126789821 0.87404123132923 144.242 > 103 105 Nd 0.36130611308973 0.05706461814591 0.33932323809774 144.242 > 105 106 Nd 0.36130611308973 0.05706461814591 0.83932323809774 144.242 > 105 107 Nd 0.44293538185409 0.86130611308973 0.08932323809774 144.242 > 107 108 Nd 0.44293538185409 0.86130611308973 0.58932323809774 144.242 > 107 109 Nd 0.55706461814591 0.13869388691027 0.08932323809774 144.242 > 109 110 Nd 0.55706461814591 0.13869388691027 0.58932323809774 144.242 > 109 111 Nd 0.63869388691027 0.94293538185409 0.33932323809774 144.242 > 111 112 Nd 0.63869388691027 0.94293538185409 0.83932323809774 144.242 > 111 113 Nd 0.13869388691027 0.44293538185409 0.41067676190226 144.242 > 113 114 Nd 0.13869388691027 0.44293538185409 0.91067676190226 144.242 > 113 115 Nd 0.05706461814591 0.63869388691027 0.16067676190226 144.242 > 115 116 Nd 0.05706461814591 0.63869388691027 0.66067676190226 144.242 > 115 117 Nd 0.94293538185409 0.36130611308973 0.16067676190226 144.242 > 117 118 Nd 0.94293538185409 0.36130611308973 0.66067676190226 144.242 > 117 119 Nd 0.86130611308973 0.55706461814591 0.41067676190226 144.242 > 119 120 Nd 0.86130611308973 0.55706461814591 0.91067676190226 144.242 > 119 121 Re 0.77416349950392 0.66320185131342 0.15981204596898 186.207 > 121 122 Re 0.77416349950392 0.66320185131342 0.65981204596898 186.207 > 121 123 Re 0.83679814868658 0.27416349950392 0.40981204596898 186.207 > 123 124 Re 0.83679814868658 0.27416349950392 0.90981204596898 186.207 > 123 125 Re 0.16320185131341 0.72583650049608 0.40981204596898 186.207 > 125 126 Re 0.16320185131341 0.72583650049608 0.90981204596898 186.207 > 125 127 Re 0.22583650049608 0.33679814868658 0.15981204596898 186.207 > 127 128 Re 0.22583650049608 0.33679814868658 0.65981204596898 186.207 > 127 129 Re 0.72583650049608 0.83679814868658 0.09018795403102 186.207 > 129 130 Re 0.72583650049608 0.83679814868658 0.59018795403102 186.207 > 129 131 Re 0.66320185131342 0.22583650049608 0.34018795403102 186.207 > 131 132 Re 0.66320185131342 0.22583650049608 0.84018795403102 186.207 > 131 133 Re 0.33679814868658 0.77416349950392 0.34018795403102 186.207 > 133 134 Re 0.33679814868658 0.77416349950392 0.84018795403102 186.207 > 133 135 Re 0.27416349950392 0.16320185131341 0.09018795403102 186.207 > 135 136 Re 0.27416349950392 0.16320185131341 0.59018795403102 186.207 > 135 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2669715 -0.0006412 0.0000000 0.0006412 6.2669715 0.0000000 0.0000000 0.0000000 7.5673853 -------------------------- Born effective charges -------------------------- 1 O -2.7767492 0.2413057 0.0000000 -0.2413057 -2.7767492 0.0000000 0.0000000 -0.0000000 -2.8797985 2 O -2.7767492 0.2413057 0.0000000 -0.2413057 -2.7767492 0.0000000 0.0000000 -0.0000000 -2.8797985 3 O -2.7126793 0.2124162 0.0000000 -0.2124162 -2.7126793 0.0000000 0.0000000 -0.0000000 -2.9352152 4 O -2.7126793 0.2124162 0.0000000 -0.2124162 -2.7126793 0.0000000 0.0000000 -0.0000000 -2.9352152 5 O -2.1646107 -0.4722158 -0.5176730 -0.9315681 -2.2884079 -1.3711843 -0.0922850 -0.8900498 -2.8562875 6 O -2.2884079 0.9315681 1.3711843 0.4722158 -2.1646107 -0.5176730 0.8900498 -0.0922850 -2.8562875 7 O -2.2884079 0.9315681 -1.3711843 0.4722158 -2.1646107 0.5176730 -0.8900498 0.0922850 -2.8562875 8 O -2.1646107 -0.4722158 0.5176730 -0.9315681 -2.2884079 1.3711843 0.0922850 0.8900498 -2.8562875 9 O -2.1646107 -0.4722158 -0.5176730 -0.9315681 -2.2884079 -1.3711843 -0.0922850 -0.8900498 -2.8562875 10 O -2.2884079 0.9315681 1.3711843 0.4722158 -2.1646107 -0.5176730 0.8900498 -0.0922850 -2.8562875 11 O -2.2884079 0.9315681 -1.3711843 0.4722158 -2.1646107 0.5176730 -0.8900498 0.0922850 -2.8562875 12 O -2.1646107 -0.4722158 0.5176730 -0.9315681 -2.2884079 1.3711843 0.0922850 0.8900498 -2.8562875 13 O -2.9601064 0.3425437 0.1959142 0.9203312 -2.9182164 0.1907548 0.1465983 0.4371096 -2.1243863 14 O -2.9182164 -0.9203312 -0.1907548 -0.3425437 -2.9601064 0.1959142 -0.4371096 0.1465983 -2.1243863 15 O -2.9182164 -0.9203312 0.1907548 -0.3425437 -2.9601064 -0.1959142 0.4371096 -0.1465983 -2.1243863 16 O -2.9601064 0.3425437 -0.1959142 0.9203312 -2.9182164 -0.1907548 -0.1465983 -0.4371096 -2.1243863 17 O -1.2188182 -0.1758577 0.2030819 0.5777458 -3.1374817 1.1190382 -0.5222170 1.4057546 -2.6764067 18 O -2.9601064 0.3425437 0.1959142 0.9203312 -2.9182164 0.1907548 0.1465983 0.4371096 -2.1243863 19 O -2.9182164 -0.9203312 0.1907548 -0.3425437 -2.9601064 -0.1959142 0.4371096 -0.1465983 -2.1243863 20 O -2.9601064 0.3425437 -0.1959142 0.9203312 -2.9182164 -0.1907548 -0.1465983 -0.4371096 -2.1243863 21 O -1.2188182 -0.1758577 0.2030819 0.5777458 -3.1374817 1.1190382 -0.5222170 1.4057546 -2.6764067 22 O -3.1374817 -0.5777458 -1.1190382 0.1758577 -1.2188182 0.2030819 -1.4057546 -0.5222170 -2.6764067 23 O -3.1374817 -0.5777458 1.1190382 0.1758577 -1.2188182 -0.2030819 1.4057546 0.5222170 -2.6764067 24 O -1.2188182 -0.1758577 -0.2030819 0.5777458 -3.1374817 -1.1190382 0.5222170 -1.4057546 -2.6764067 25 O -1.9896469 -0.3202005 -0.0956900 -0.8522399 -2.7617388 1.1639283 0.1816261 0.7469065 -2.7340839 26 O -2.7617388 0.8522399 -1.1639283 0.3202005 -1.9896469 -0.0956900 -0.7469065 0.1816261 -2.7340839 27 O -2.7617388 0.8522399 1.1639283 0.3202005 -1.9896469 0.0956900 0.7469065 -0.1816261 -2.7340839 28 O -1.9896469 -0.3202005 0.0956900 -0.8522399 -2.7617388 -1.1639283 -0.1816261 -0.7469065 -2.7340839 29 O -1.9896469 -0.3202005 -0.0956900 -0.8522399 -2.7617388 1.1639283 0.1816261 0.7469065 -2.7340839 30 O -2.7617388 0.8522399 -1.1639283 0.3202005 -1.9896469 -0.0956900 -0.7469065 0.1816261 -2.7340839 31 O -2.7617388 0.8522399 1.1639283 0.3202005 -1.9896469 0.0956900 0.7469065 -0.1816261 -2.7340839 32 O -1.9896469 -0.3202005 0.0956900 -0.8522399 -2.7617388 -1.1639283 -0.1816261 -0.7469065 -2.7340839 33 O -1.7064102 -0.3303408 -0.0170326 -0.3414604 -2.1308581 0.8983866 -0.2217993 1.2064120 -1.9219235 34 O -2.1308581 0.3414604 -0.8983866 0.3303408 -1.7064102 -0.0170326 -1.2064120 -0.2217993 -1.9219235 35 O -2.1308581 0.3414604 0.8983866 0.3303408 -1.7064102 0.0170326 1.2064120 0.2217993 -1.9219235 36 O -1.7064102 -0.3303408 0.0170326 -0.3414604 -2.1308581 -0.8983866 0.2217993 -1.2064120 -1.9219235 37 O -1.7064102 -0.3303408 -0.0170326 -0.3414604 -2.1308581 0.8983866 -0.2217993 1.2064120 -1.9219235 38 O -2.1308581 0.3414604 -0.8983866 0.3303408 -1.7064102 -0.0170326 -1.2064120 -0.2217993 -1.9219235 39 O -2.1308581 0.3414604 0.8983866 0.3303408 -1.7064102 0.0170326 1.2064120 0.2217993 -1.9219235 40 O -1.7064102 -0.3303408 0.0170326 -0.3414604 -2.1308581 -0.8983866 0.2217993 -1.2064120 -1.9219235 41 O -1.2188182 -0.1758577 -0.2030819 0.5777458 -3.1374817 -1.1190382 0.5222170 -1.4057546 -2.6764067 42 O -3.1374817 -0.5777458 1.1190382 0.1758577 -1.2188182 -0.2030819 1.4057546 0.5222170 -2.6764067 43 O -3.1374817 -0.5777458 -1.1190382 0.1758577 -1.2188182 0.2030819 -1.4057546 -0.5222170 -2.6764067 44 O -2.9182164 -0.9203312 -0.1907548 -0.3425437 -2.9601064 0.1959142 -0.4371096 0.1465983 -2.1243863 45 Nd 5.2078631 0.2997928 0.0960631 0.7300071 3.8850160 0.2009227 -0.0326596 0.3118105 4.5960658 46 Nd 3.8850160 -0.7300071 -0.2009227 -0.2997928 5.2078631 0.0960631 -0.3118105 -0.0326596 4.5960658 47 Nd 3.8850160 -0.7300071 0.2009227 -0.2997928 5.2078631 -0.0960631 0.3118105 0.0326596 4.5960658 48 Nd 5.2078631 0.2997928 -0.0960631 0.7300071 3.8850160 -0.2009227 0.0326596 -0.3118105 4.5960658 49 Nd 5.2078631 0.2997928 0.0960631 0.7300071 3.8850160 0.2009227 -0.0326596 0.3118105 4.5960658 50 Nd 3.8850160 -0.7300071 -0.2009227 -0.2997928 5.2078631 0.0960631 -0.3118105 -0.0326596 4.5960658 51 Nd 3.8850160 -0.7300071 0.2009227 -0.2997928 5.2078631 -0.0960631 0.3118105 0.0326596 4.5960658 52 Nd 5.2078631 0.2997928 -0.0960631 0.7300071 3.8850160 -0.2009227 0.0326596 -0.3118105 4.5960658 53 Nd 3.9424703 -0.3969888 -0.1811448 -0.8585987 4.6488202 0.4277446 0.3121429 0.0819750 4.7578544 54 Nd 4.6488202 0.8585987 -0.4277446 0.3969888 3.9424703 -0.1811448 -0.0819750 0.3121429 4.7578544 55 Nd 4.6488202 0.8585987 0.4277446 0.3969888 3.9424703 0.1811448 0.0819750 -0.3121429 4.7578544 56 Nd 3.9424703 -0.3969888 0.1811448 -0.8585987 4.6488202 -0.4277446 -0.3121429 -0.0819750 4.7578544 57 Nd 3.9424703 -0.3969888 -0.1811448 -0.8585987 4.6488202 0.4277446 0.3121429 0.0819750 4.7578544 58 Nd 4.6488202 0.8585987 -0.4277446 0.3969888 3.9424703 -0.1811448 -0.0819750 0.3121429 4.7578544 59 Nd 4.6488202 0.8585987 0.4277446 0.3969888 3.9424703 0.1811448 0.0819750 -0.3121429 4.7578544 60 Nd 3.9424703 -0.3969888 0.1811448 -0.8585987 4.6488202 -0.4277446 -0.3121429 -0.0819750 4.7578544 61 Re 4.6151630 0.1565941 0.7143335 0.0859708 3.7216770 0.3285371 0.2097974 0.8029478 4.4129212 62 Re 3.7216770 -0.0859708 -0.3285371 -0.1565941 4.6151630 0.7143335 -0.8029478 0.2097974 4.4129212 63 Re 3.7216770 -0.0859708 0.3285371 -0.1565941 4.6151630 -0.7143335 0.8029478 -0.2097974 4.4129212 64 Re 4.6151630 0.1565941 -0.7143335 0.0859708 3.7216770 -0.3285371 -0.2097974 -0.8029478 4.4129212 65 Re 4.6151630 0.1565941 0.7143335 0.0859708 3.7216770 0.3285371 0.2097974 0.8029478 4.4129212 66 Re 3.7216770 -0.0859708 -0.3285371 -0.1565941 4.6151630 0.7143335 -0.8029478 0.2097974 4.4129212 67 Re 3.7216770 -0.0859708 0.3285371 -0.1565941 4.6151630 -0.7143335 0.8029478 -0.2097974 4.4129212 68 Re 4.6151630 0.1565941 -0.7143335 0.0859708 3.7216770 -0.3285371 -0.2097974 -0.8029478 4.4129212 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 9 ] 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: 0.43, Number of G-points: 293, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.825 ( -0.000 0.000 -0.000) 0.000 1.825 ( 0.000 0.000 -0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.906 ( 0.000 0.000 0.000) 0.000 1.906 ( 0.000 0.000 -0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 -0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 -0.000 -0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.889 ( 0.000 -0.000 0.000) 0.000 2.889 ( 0.000 -0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 3.050 ( -0.000 0.000 0.000) 0.000 3.074 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 -0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 -0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.241 ( -0.000 0.000 0.000) 0.000 3.289 ( 0.000 0.000 -0.000) 0.000 3.451 ( 0.000 0.000 0.000) 0.000 3.451 ( 0.000 0.000 0.000) 0.000 3.456 ( 0.000 -0.000 0.000) 0.000 3.485 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 -0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.706 ( -0.000 0.000 0.000) 0.000 3.706 ( 0.000 0.000 -0.000) 0.000 3.875 ( 0.000 0.000 -0.000) 0.000 3.875 ( 0.000 -0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 4.024 ( -0.000 -0.000 0.000) 0.000 4.040 ( -0.000 0.000 0.000) 0.000 4.102 ( 0.000 0.000 0.000) 0.000 4.102 ( 0.000 0.000 -0.000) 0.000 4.143 ( 0.000 0.000 -0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.145 ( 0.000 0.000 -0.000) 0.000 4.428 ( -0.000 0.000 -0.000) 0.000 4.525 ( 0.000 0.000 0.000) 0.000 4.574 ( 0.000 0.000 0.000) 0.000 4.574 ( -0.000 0.000 -0.000) 0.000 4.616 ( -0.000 0.000 0.000) 0.000 4.709 ( 0.000 0.000 0.000) 0.000 4.760 ( -0.000 0.000 0.000) 0.000 4.760 ( 0.000 0.000 -0.000) 0.000 4.802 ( -0.000 0.000 0.000) 0.000 4.843 ( 0.000 -0.000 0.000) 0.000 5.018 ( 0.000 0.000 -0.000) 0.000 5.036 ( -0.000 0.000 0.000) 0.000 5.152 ( 0.000 0.000 0.000) 0.000 5.189 ( -0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 5.428 ( 0.000 0.000 -0.000) 0.000 5.428 ( 0.000 0.000 0.000) 0.000 5.530 ( 0.000 0.000 -0.000) 0.000 5.539 ( -0.000 0.000 0.000) 0.000 5.774 ( 0.000 0.000 -0.000) 0.000 5.863 ( 0.000 0.000 0.000) 0.000 5.905 ( 0.000 0.000 0.000) 0.000 5.905 ( 0.000 0.000 -0.000) 0.000 5.919 ( 0.000 0.000 -0.000) 0.000 6.205 ( 0.000 0.000 0.000) 0.000 6.257 ( 0.000 -0.000 -0.000) 0.000 6.984 ( 0.000 0.000 -0.000) 0.000 6.984 ( 0.000 0.000 0.000) 0.000 7.245 ( -0.000 0.000 0.000) 0.000 7.255 ( 0.000 0.000 0.000) 0.000 7.744 ( -0.000 0.000 -0.000) 0.000 7.744 ( -0.000 0.000 -0.000) 0.000 7.800 ( -0.000 0.000 0.000) 0.000 7.995 ( -0.000 0.000 0.000) 0.000 8.193 ( 0.000 0.000 0.000) 0.000 8.193 ( -0.000 0.000 0.000) 0.000 8.244 ( 0.000 0.000 0.000) 0.000 8.263 ( -0.000 0.000 0.000) 0.000 8.263 ( -0.000 0.000 0.000) 0.000 8.291 ( 0.000 0.000 -0.000) 0.000 8.350 ( 0.000 0.000 0.000) 0.000 8.353 ( 0.000 0.000 0.000) 0.000 8.845 ( -0.000 0.000 -0.000) 0.000 8.845 ( 0.000 0.000 0.000) 0.000 8.872 ( 0.000 0.000 0.000) 0.000 8.963 ( 0.000 -0.000 0.000) 0.000 8.991 ( -0.000 0.000 -0.000) 0.000 8.991 ( 0.000 0.000 0.000) 0.000 9.549 ( -0.000 0.000 -0.000) 0.000 9.549 ( 0.000 0.000 0.000) 0.000 9.566 ( 0.000 0.000 0.000) 0.000 9.599 ( 0.000 0.000 0.000) 0.000 9.687 ( 0.000 0.000 0.000) 0.000 9.687 ( 0.000 0.000 0.000) 0.000 9.760 ( -0.000 0.000 0.000) 0.000 9.762 ( 0.000 0.000 -0.000) 0.000 9.847 ( 0.000 0.000 0.000) 0.000 9.857 ( 0.000 0.000 -0.000) 0.000 10.003 ( 0.000 0.000 -0.000) 0.000 10.063 ( 0.000 0.000 -0.000) 0.000 10.063 ( 0.000 0.000 0.000) 0.000 10.167 ( 0.000 0.000 0.000) 0.000 10.281 ( 0.000 0.000 0.000) 0.000 10.281 ( 0.000 0.000 0.000) 0.000 10.316 ( 0.000 0.000 -0.000) 0.000 10.372 ( 0.000 0.000 0.000) 0.000 10.383 ( 0.000 0.000 0.000) 0.000 10.383 ( 0.000 0.000 0.000) 0.000 10.611 ( 0.000 -0.000 0.000) 0.000 10.762 ( 0.000 0.000 0.000) 0.000 10.773 ( 0.000 0.000 0.000) 0.000 10.781 ( 0.000 -0.000 -0.000) 0.000 10.781 ( -0.000 -0.000 0.000) 0.000 10.999 ( 0.000 0.000 0.000) 0.000 10.999 ( 0.000 0.000 -0.000) 0.000 11.100 ( 0.000 0.000 0.000) 0.000 11.125 ( 0.000 -0.000 0.000) 0.000 11.125 ( 0.000 0.000 0.000) 0.000 11.163 ( -0.000 0.000 -0.000) 0.000 11.505 ( 0.000 0.000 0.000) 0.000 11.511 ( 0.000 0.000 0.000) 0.000 11.638 ( 0.000 0.000 0.000) 0.000 11.638 ( 0.000 0.000 0.000) 0.000 11.820 ( -0.000 0.000 0.000) 0.000 11.820 ( 0.000 0.000 0.000) 0.000 11.866 ( 0.000 0.000 -0.000) 0.000 11.866 ( 0.000 0.000 0.000) 0.000 11.894 ( 0.000 -0.000 -0.000) 0.000 12.129 ( 0.000 0.000 -0.000) 0.000 12.202 ( 0.000 0.000 0.000) 0.000 12.246 ( 0.000 0.000 0.000) 0.000 12.246 ( 0.000 0.000 -0.000) 0.000 12.478 ( 0.000 0.000 -0.000) 0.000 12.478 ( 0.000 0.000 0.000) 0.000 12.594 ( 0.000 0.000 -0.000) 0.000 12.624 ( -0.000 0.000 0.000) 0.000 12.624 ( 0.000 -0.000 0.000) 0.000 12.774 ( 0.000 0.000 -0.000) 0.000 12.969 ( -0.000 0.000 -0.000) 0.000 13.007 ( -0.000 0.000 -0.000) 0.000 13.404 ( 0.000 0.000 0.000) 0.000 13.411 ( 0.000 0.000 0.000) 0.000 13.574 ( 0.000 0.000 0.000) 0.000 13.574 ( -0.000 0.000 -0.000) 0.000 13.577 ( -0.000 0.000 0.000) 0.000 13.662 ( 0.000 -0.000 0.000) 0.000 13.662 ( -0.000 0.000 0.000) 0.000 14.165 ( 0.000 0.000 0.000) 0.000 14.180 ( 0.000 0.000 0.000) 0.000 14.380 ( -0.000 -0.000 0.000) 0.000 14.434 ( -0.000 0.000 0.000) 0.000 14.434 ( -0.000 0.000 0.000) 0.000 14.541 ( 0.000 -0.000 0.000) 0.000 14.749 ( 0.000 0.000 0.000) 0.000 14.759 ( 0.000 -0.000 0.000) 0.000 15.334 ( -0.000 0.000 0.000) 0.000 15.371 ( 0.000 -0.000 0.000) 0.000 15.371 ( 0.000 0.000 0.000) 0.000 15.382 ( 0.000 0.000 0.000) 0.000 15.382 ( 0.000 0.000 -0.000) 0.000 15.405 ( 0.000 0.000 -0.000) 0.000 15.539 ( 0.000 0.000 -0.000) 0.000 15.539 ( 0.000 0.000 0.000) 0.000 15.600 ( 0.000 -0.000 -0.000) 0.000 16.127 ( 0.000 0.000 0.000) 0.000 16.371 ( -0.000 0.000 -0.000) 0.000 16.382 ( 0.000 0.000 -0.000) 0.000 16.699 ( 0.000 0.000 0.000) 0.000 16.725 ( 0.000 0.000 -0.000) 0.000 16.725 ( -0.000 0.000 0.000) 0.000 16.889 ( 0.000 0.000 -0.000) 0.000 17.149 ( 0.000 0.000 0.000) 0.000 17.149 ( 0.000 0.000 -0.000) 0.000 17.299 ( -0.000 0.000 0.000) 0.000 18.291 ( 0.000 -0.000 0.000) 0.000 18.481 ( 0.000 0.000 -0.000) 0.000 18.573 ( 0.000 0.000 0.000) 0.000 18.573 ( 0.000 0.000 0.000) 0.000 18.932 ( 0.000 0.000 -0.000) 0.000 18.957 ( 0.000 -0.000 0.000) 0.000 18.957 ( -0.000 0.000 -0.000) 0.000 18.971 ( 0.000 -0.000 0.000) 0.000 19.283 ( -0.000 0.000 -0.000) 0.000 19.343 ( 0.000 0.000 0.000) 0.000 19.377 ( 0.000 0.000 -0.000) 0.000 19.377 ( 0.000 -0.000 0.000) 0.000 19.847 ( -0.000 0.000 0.000) 0.000 19.923 ( 0.000 0.000 0.000) 0.000 19.923 ( -0.000 0.000 -0.000) 0.000 20.020 ( -0.000 0.000 0.000) 0.000 20.925 ( 0.000 0.000 -0.000) 0.000 20.925 ( 0.000 -0.000 -0.000) 0.000 21.134 ( 0.000 0.000 -0.000) 0.000 21.656 ( 0.000 -0.000 -0.000) 0.000 22.049 ( 0.000 0.000 0.000) 0.000 22.240 ( 0.000 0.000 0.000) 0.000 22.240 ( 0.000 0.000 -0.000) 0.000 22.491 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 25.201 3.702 0.000) 25.471 0.544 ( 27.375 -0.224 0.000) 27.376 1.070 ( 52.791 -1.493 0.000) 52.812 1.476 ( -23.244 -4.649 0.000) 23.704 1.557 ( -21.487 1.200 0.000) 21.520 1.882 ( 5.833 -2.133 0.000) 6.211 1.930 ( 7.000 16.975 0.000) 18.362 2.053 ( 9.427 -12.801 0.000) 15.898 2.140 ( 7.746 0.807 0.000) 7.788 2.200 ( 8.593 -0.382 0.000) 8.601 2.261 ( -1.207 0.754 0.000) 1.423 2.345 ( -6.847 1.198 0.000) 6.951 2.485 ( -7.466 -1.745 0.000) 7.667 2.509 ( -13.104 -2.893 0.000) 13.419 2.642 ( 1.561 -1.309 0.000) 2.037 2.825 ( -3.309 9.819 0.000) 10.361 2.873 ( -5.261 -1.149 0.000) 5.385 2.889 ( -11.531 1.574 0.000) 11.638 2.954 ( -1.864 -8.701 0.000) 8.898 2.987 ( -4.518 1.552 0.000) 4.777 3.005 ( -3.788 1.480 0.000) 4.067 3.042 ( -16.951 3.568 0.000) 17.323 3.134 ( 4.534 0.612 0.000) 4.575 3.144 ( 1.263 -6.168 0.000) 6.296 3.190 ( 1.249 1.700 0.000) 2.110 3.271 ( 7.973 3.796 0.000) 8.830 3.314 ( -0.737 -1.340 0.000) 1.529 3.415 ( 1.317 1.485 0.000) 1.985 3.445 ( 1.860 0.018 0.000) 1.860 3.479 ( 2.703 -1.733 0.000) 3.211 3.529 ( 4.618 -2.461 0.000) 5.233 3.571 ( 1.036 -0.850 0.000) 1.340 3.605 ( -0.752 0.122 0.000) 0.761 3.659 ( 0.414 1.443 0.000) 1.502 3.691 ( 3.412 -0.907 0.000) 3.530 3.718 ( -1.088 -2.623 0.000) 2.840 3.796 ( -5.745 1.871 0.000) 6.043 3.815 ( 1.325 -0.406 0.000) 1.386 3.904 ( -2.033 -0.209 0.000) 2.044 3.988 ( -2.611 -1.243 0.000) 2.892 4.045 ( -7.349 1.851 0.000) 7.579 4.087 ( -3.198 0.177 0.000) 3.203 4.110 ( 1.138 6.322 0.000) 6.424 4.147 ( 3.384 2.248 0.000) 4.063 4.191 ( 1.522 -4.218 0.000) 4.485 4.329 ( 9.911 -3.863 0.000) 10.638 4.489 ( 4.641 0.211 0.000) 4.645 4.522 ( -5.809 0.827 0.000) 5.868 4.533 ( -1.805 -0.984 0.000) 2.056 4.563 ( 2.923 0.882 0.000) 3.053 4.708 ( -0.324 0.104 0.000) 0.340 4.744 ( -1.798 0.098 0.000) 1.801 4.817 ( 3.739 -1.709 0.000) 4.111 4.854 ( 2.349 -1.917 0.000) 3.032 4.889 ( 6.071 2.949 0.000) 6.749 4.951 ( -4.536 0.567 0.000) 4.571 5.019 ( -2.119 0.844 0.000) 2.281 5.083 ( -0.705 -1.131 0.000) 1.333 5.116 ( -1.309 0.034 0.000) 1.310 5.197 ( -4.188 1.105 0.000) 4.331 5.278 ( 4.813 -0.927 0.000) 4.901 5.438 ( -0.948 1.286 0.000) 1.598 5.501 ( 4.931 -1.558 0.000) 5.172 5.560 ( 4.996 -0.146 0.000) 4.999 5.585 ( 2.723 0.690 0.000) 2.809 5.755 ( -1.917 1.362 0.000) 2.351 5.859 ( -0.697 -0.623 0.000) 0.935 5.883 ( -2.067 0.727 0.000) 2.192 5.902 ( -0.353 -0.693 0.000) 0.778 5.902 ( -1.248 0.374 0.000) 1.303 6.199 ( -0.117 0.057 0.000) 0.131 6.246 ( -1.198 -0.022 0.000) 1.198 7.026 ( 3.845 0.220 0.000) 3.852 7.161 ( -1.548 0.760 0.000) 1.725 7.182 ( -4.234 -0.551 0.000) 4.270 7.213 ( -3.724 0.104 0.000) 3.725 7.745 ( -0.013 -0.558 0.000) 0.558 7.775 ( -1.953 1.187 0.000) 2.285 7.865 ( 9.356 0.933 0.000) 9.402 7.988 ( -0.171 0.055 0.000) 0.180 8.169 ( -2.945 -1.752 0.000) 3.426 8.199 ( 0.265 -2.994 0.000) 3.006 8.232 ( -1.077 5.642 0.000) 5.744 8.308 ( 2.326 -4.652 0.000) 5.201 8.323 ( 1.092 1.205 0.000) 1.626 8.335 ( -1.692 3.204 0.000) 3.623 8.355 ( 1.575 -2.996 0.000) 3.385 8.369 ( 3.452 1.008 0.000) 3.596 8.695 ( -7.305 0.179 0.000) 7.307 8.790 ( -9.003 -1.119 0.000) 9.072 8.944 ( 5.396 2.069 0.000) 5.779 9.002 ( 1.031 2.118 0.000) 2.355 9.046 ( 6.401 -3.067 0.000) 7.098 9.123 ( 4.736 -1.253 0.000) 4.899 9.448 ( -4.102 -2.896 0.000) 5.021 9.552 ( -6.471 0.849 0.000) 6.527 9.610 ( -1.423 -0.148 0.000) 1.431 9.680 ( 4.370 8.691 0.000) 9.728 9.687 ( -0.115 -0.362 0.000) 0.380 9.705 ( -1.818 -4.273 0.000) 4.644 9.755 ( -4.348 0.944 0.000) 4.449 9.810 ( 1.270 0.412 0.000) 1.335 9.865 ( 2.288 -2.876 0.000) 3.675 9.865 ( 2.257 -2.275 0.000) 3.205 9.998 ( -0.446 0.856 0.000) 0.965 10.083 ( -6.108 0.816 0.000) 6.162 10.131 ( 3.123 4.732 0.000) 5.669 10.181 ( -4.085 -4.009 0.000) 5.724 10.258 ( 0.866 -7.656 0.000) 7.705 10.325 ( 2.185 3.209 0.000) 3.882 10.350 ( -1.705 3.866 0.000) 4.225 10.360 ( -0.972 -0.977 0.000) 1.378 10.452 ( 8.172 -0.842 0.000) 8.215 10.627 ( 1.190 0.411 0.000) 1.259 10.699 ( -1.352 -1.641 0.000) 2.126 10.752 ( 0.040 2.181 0.000) 2.182 10.812 ( 1.818 0.052 0.000) 1.819 10.842 ( -4.721 -0.201 0.000) 4.725 10.924 ( -0.288 1.265 0.000) 1.297 10.941 ( 7.767 -1.788 0.000) 7.971 11.056 ( -4.968 1.682 0.000) 5.245 11.088 ( -1.884 -3.606 0.000) 4.068 11.135 ( 1.732 0.153 0.000) 1.739 11.185 ( 4.874 0.220 0.000) 4.879 11.214 ( 3.722 3.329 0.000) 4.994 11.466 ( -4.598 -1.117 0.000) 4.731 11.551 ( 2.220 1.201 0.000) 2.524 11.687 ( -4.920 -0.280 0.000) 4.928 11.689 ( -5.145 -2.005 0.000) 5.522 11.701 ( 1.919 -4.017 0.000) 4.452 11.808 ( -1.036 0.937 0.000) 1.397 11.863 ( -0.629 2.573 0.000) 2.649 12.048 ( 5.511 -1.269 0.000) 5.655 12.152 ( 1.412 0.032 0.000) 1.412 12.184 ( -1.754 -0.903 0.000) 1.973 12.223 ( -1.965 3.051 0.000) 3.629 12.306 ( 4.568 -1.411 0.000) 4.781 12.382 ( -1.766 -3.301 0.000) 3.743 12.490 ( 1.625 3.622 0.000) 3.970 12.589 ( -2.235 -1.614 0.000) 2.757 12.614 ( -0.426 0.919 0.000) 1.013 12.624 ( 1.722 0.465 0.000) 1.783 12.820 ( 3.392 0.222 0.000) 3.399 12.965 ( -3.627 -1.984 0.000) 4.134 13.058 ( 7.942 -1.237 0.000) 8.037 13.287 ( -0.683 4.662 0.000) 4.711 13.364 ( -4.037 0.570 0.000) 4.077 13.366 ( -3.884 2.449 0.000) 4.591 13.557 ( -0.961 -1.314 0.000) 1.628 13.558 ( -1.157 -3.325 0.000) 3.521 13.570 ( 0.004 0.652 0.000) 0.652 13.638 ( -2.374 1.098 0.000) 2.615 14.032 ( 5.558 3.378 0.000) 6.504 14.234 ( 4.330 0.172 0.000) 4.333 14.257 ( 8.186 0.108 0.000) 8.186 14.318 ( -5.855 -0.111 0.000) 5.856 14.418 ( -1.361 0.329 0.000) 1.400 14.582 ( 4.833 -7.550 0.000) 8.964 14.673 ( -6.902 0.000 0.000) 6.902 14.734 ( 5.287 3.200 0.000) 6.180 14.751 ( -1.052 0.503 0.000) 1.166 15.221 ( -15.032 0.949 0.000) 15.062 15.317 ( 0.509 -2.176 0.000) 2.235 15.366 ( 0.102 1.956 0.000) 1.959 15.418 ( 0.142 -1.180 0.000) 1.188 15.475 ( -0.744 1.050 0.000) 1.286 15.482 ( 2.578 -0.433 0.000) 2.614 15.546 ( 1.825 0.383 0.000) 1.865 15.549 ( -2.973 0.042 0.000) 2.973 15.688 ( -0.097 -0.301 0.000) 0.316 16.212 ( 6.044 -0.055 0.000) 6.044 16.362 ( -1.902 -0.108 0.000) 1.905 16.404 ( 3.113 0.009 0.000) 3.113 16.592 ( -5.773 0.156 0.000) 5.775 16.816 ( 3.444 0.541 0.000) 3.486 16.876 ( 5.243 -0.151 0.000) 5.245 16.889 ( -0.278 -0.104 0.000) 0.297 17.107 ( -4.059 -0.465 0.000) 4.086 17.153 ( 0.832 0.603 0.000) 1.028 17.265 ( -3.142 -0.489 0.000) 3.180 18.239 ( -2.950 -0.220 0.000) 2.958 18.366 ( -7.518 1.510 0.000) 7.668 18.654 ( 4.682 5.495 0.000) 7.219 18.807 ( -4.820 -5.343 0.000) 7.195 18.924 ( -0.483 -5.271 0.000) 5.293 18.945 ( -1.078 5.571 0.000) 5.675 19.164 ( 4.736 0.442 0.000) 4.757 19.181 ( 0.692 -0.024 0.000) 0.692 19.342 ( 2.419 3.185 0.000) 4.000 19.384 ( 0.325 -3.637 0.000) 3.652 19.414 ( 12.077 -3.448 0.000) 12.559 19.841 ( -1.498 0.367 0.000) 1.542 19.915 ( -0.806 -0.160 0.000) 0.822 19.936 ( 1.266 0.123 0.000) 1.272 19.939 ( -4.845 0.655 0.000) 4.890 20.007 ( -1.523 -0.229 0.000) 1.540 20.976 ( 4.516 1.872 0.000) 4.888 21.118 ( -1.622 -0.333 0.000) 1.656 21.445 ( 0.624 -0.673 0.000) 0.918 21.600 ( -5.074 0.153 0.000) 5.076 22.083 ( 3.112 0.073 0.000) 3.113 22.216 ( -2.317 0.033 0.000) 2.317 22.284 ( 4.016 -0.052 0.000) 4.017 22.459 ( -3.103 0.010 0.000) 3.103 ======================= Grid point 2 (3/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -24.843 -4.410 0.000) 25.231 0.994 ( 24.843 4.410 0.000) 25.231 1.075 ( -25.866 0.571 0.000) 25.873 1.075 ( 25.866 -0.571 0.000) 25.873 2.029 ( -24.090 1.344 0.000) 24.127 2.029 ( 24.090 -1.344 0.000) 24.127 2.066 ( -21.459 1.733 0.000) 21.529 2.066 ( 21.459 -1.733 0.000) 21.529 2.172 ( -1.043 -10.577 0.000) 10.628 2.172 ( 1.043 10.577 0.000) 10.628 2.208 ( -6.829 3.227 0.000) 7.553 2.208 ( 6.829 -3.227 0.000) 7.553 2.350 ( -9.193 -2.986 0.000) 9.666 2.350 ( 9.193 2.986 0.000) 9.666 2.545 ( 12.956 -6.916 0.000) 14.686 2.545 ( -12.956 6.916 0.000) 14.686 2.827 ( 4.537 -3.612 0.000) 5.799 2.827 ( -4.537 3.612 0.000) 5.799 2.937 ( -0.865 -1.006 0.000) 1.327 2.937 ( 0.865 1.006 0.000) 1.327 2.972 ( 1.454 -0.896 0.000) 1.708 2.972 ( -1.454 0.896 0.000) 1.708 3.181 ( 2.187 -3.648 0.000) 4.253 3.181 ( -2.187 3.648 0.000) 4.253 3.260 ( -5.143 0.932 0.000) 5.227 3.260 ( 5.143 -0.932 0.000) 5.227 3.375 ( -3.103 -1.974 0.000) 3.678 3.375 ( 3.103 1.974 0.000) 3.678 3.523 ( 1.610 -2.820 0.000) 3.247 3.523 ( -1.610 2.820 0.000) 3.247 3.592 ( -1.434 -2.279 0.000) 2.693 3.592 ( 1.434 2.279 0.000) 2.693 3.604 ( 0.810 -2.404 0.000) 2.537 3.604 ( -0.810 2.404 0.000) 2.537 3.722 ( -0.980 -0.499 0.000) 1.100 3.722 ( 0.980 0.499 0.000) 1.100 3.807 ( -7.749 3.269 0.000) 8.410 3.807 ( 7.749 -3.269 0.000) 8.410 3.894 ( 5.730 -5.880 0.000) 8.210 3.894 ( -5.730 5.880 0.000) 8.210 3.993 ( -3.890 -0.321 0.000) 3.904 3.993 ( 3.890 0.321 0.000) 3.904 4.142 ( -1.766 -4.955 0.000) 5.260 4.142 ( 1.766 4.955 0.000) 5.260 4.313 ( -7.231 0.103 0.000) 7.232 4.313 ( 7.231 -0.103 0.000) 7.232 4.497 ( -0.719 -0.572 0.000) 0.919 4.497 ( 0.719 0.572 0.000) 0.919 4.597 ( -1.977 0.142 0.000) 1.982 4.597 ( 1.977 -0.142 0.000) 1.982 4.700 ( -0.873 -0.476 0.000) 0.994 4.700 ( 0.873 0.476 0.000) 0.994 4.878 ( -3.020 -0.105 0.000) 3.022 4.878 ( 3.020 0.105 0.000) 3.022 4.928 ( -5.376 2.503 0.000) 5.930 4.928 ( 5.376 -2.503 0.000) 5.930 5.020 ( -5.869 -2.821 0.000) 6.512 5.020 ( 5.869 2.821 0.000) 6.512 5.134 ( -2.096 0.993 0.000) 2.320 5.134 ( 2.096 -0.993 0.000) 2.320 5.377 ( -4.485 1.001 0.000) 4.595 5.377 ( 4.485 -1.001 0.000) 4.595 5.585 ( -2.992 1.350 0.000) 3.282 5.585 ( 2.992 -1.350 0.000) 3.282 5.688 ( -5.599 1.297 0.000) 5.747 5.688 ( 5.599 -1.297 0.000) 5.747 5.846 ( 0.712 -1.551 0.000) 1.707 5.846 ( -0.712 1.551 0.000) 1.707 5.894 ( -0.312 -1.195 0.000) 1.235 5.894 ( 0.312 1.195 0.000) 1.235 6.215 ( -1.564 -0.095 0.000) 1.567 6.215 ( 1.564 0.095 0.000) 1.567 7.114 ( -4.164 -0.423 0.000) 4.185 7.114 ( 4.164 0.423 0.000) 4.185 7.145 ( -1.085 -0.830 0.000) 1.366 7.145 ( 1.085 0.830 0.000) 1.366 7.748 ( 0.607 -1.034 0.000) 1.199 7.748 ( -0.607 1.034 0.000) 1.199 7.984 ( -1.387 -0.069 0.000) 1.389 7.984 ( 1.387 0.069 0.000) 1.389 8.188 ( -2.459 -1.884 0.000) 3.098 8.188 ( 2.459 1.884 0.000) 3.098 8.242 ( -4.306 -4.752 0.000) 6.413 8.242 ( 4.306 4.752 0.000) 6.413 8.334 ( 0.195 -4.075 0.000) 4.080 8.334 ( -0.195 4.075 0.000) 4.080 8.397 ( -0.821 0.303 0.000) 0.875 8.397 ( 0.821 -0.303 0.000) 0.875 8.653 ( -3.547 -1.775 0.000) 3.966 8.653 ( 3.547 1.775 0.000) 3.966 9.015 ( 0.747 -0.706 0.000) 1.028 9.015 ( -0.747 0.706 0.000) 1.028 9.142 ( -2.830 0.963 0.000) 2.989 9.142 ( 2.830 -0.963 0.000) 2.989 9.434 ( -3.307 1.165 0.000) 3.506 9.434 ( 3.307 -1.165 0.000) 3.506 9.632 ( -2.849 1.236 0.000) 3.105 9.632 ( 2.849 -1.236 0.000) 3.105 9.695 ( 1.343 -1.237 0.000) 1.826 9.695 ( -1.343 1.237 0.000) 1.826 9.787 ( -3.432 1.142 0.000) 3.617 9.787 ( 3.432 -1.142 0.000) 3.617 9.903 ( -0.322 -1.451 0.000) 1.486 9.903 ( 0.322 1.451 0.000) 1.486 9.993 ( 1.335 -1.196 0.000) 1.793 9.993 ( -1.335 1.196 0.000) 1.793 10.144 ( 0.027 -7.558 0.000) 7.558 10.144 ( -0.027 7.558 0.000) 7.558 10.297 ( 2.876 -7.560 0.000) 8.089 10.297 ( -2.876 7.560 0.000) 8.089 10.355 ( -0.549 -7.159 0.000) 7.180 10.355 ( 0.549 7.159 0.000) 7.180 10.607 ( -5.380 1.415 0.000) 5.563 10.607 ( 5.380 -1.415 0.000) 5.563 10.708 ( 3.362 -3.146 0.000) 4.604 10.708 ( -3.362 3.146 0.000) 4.604 10.800 ( -3.066 -0.453 0.000) 3.099 10.800 ( 3.066 0.453 0.000) 3.099 10.957 ( -1.693 -1.359 0.000) 2.171 10.957 ( 1.693 1.359 0.000) 2.171 11.055 ( -1.429 0.373 0.000) 1.477 11.055 ( 1.429 -0.373 0.000) 1.477 11.208 ( -3.467 -3.504 0.000) 4.929 11.208 ( 3.467 3.504 0.000) 4.929 11.335 ( -7.772 -2.859 0.000) 8.281 11.335 ( 7.772 2.859 0.000) 8.281 11.564 ( -2.976 -0.061 0.000) 2.977 11.564 ( 2.976 0.061 0.000) 2.977 11.716 ( -3.413 0.689 0.000) 3.481 11.716 ( 3.413 -0.689 0.000) 3.481 11.827 ( 2.886 -3.853 0.000) 4.815 11.827 ( -2.886 3.853 0.000) 4.815 12.127 ( 3.148 -3.617 0.000) 4.795 12.127 ( -3.148 3.617 0.000) 4.795 12.186 ( 1.562 -4.197 0.000) 4.479 12.186 ( -1.562 4.197 0.000) 4.479 12.361 ( -0.966 -3.939 0.000) 4.056 12.361 ( 0.966 3.939 0.000) 4.056 12.538 ( -2.885 -3.771 0.000) 4.748 12.538 ( 2.885 3.771 0.000) 4.748 12.629 ( 1.169 -0.785 0.000) 1.408 12.629 ( -1.169 0.785 0.000) 1.408 12.890 ( -3.662 -1.348 0.000) 3.903 12.890 ( 3.662 1.348 0.000) 3.903 13.227 ( 7.591 -5.759 0.000) 9.528 13.227 ( -7.591 5.759 0.000) 9.528 13.304 ( 0.819 -0.562 0.000) 0.993 13.304 ( -0.819 0.562 0.000) 0.993 13.547 ( -0.007 -1.325 0.000) 1.325 13.547 ( 0.007 1.325 0.000) 1.325 13.589 ( -1.992 -1.494 0.000) 2.490 13.589 ( 1.992 1.494 0.000) 2.490 14.170 ( -7.914 -1.984 0.000) 8.159 14.170 ( 7.914 1.984 0.000) 8.159 14.317 ( -3.005 -1.316 0.000) 3.281 14.317 ( 3.005 1.316 0.000) 3.281 14.504 ( -9.521 0.311 0.000) 9.526 14.504 ( 9.521 -0.311 0.000) 9.526 14.697 ( -4.926 2.199 0.000) 5.395 14.697 ( 4.926 -2.199 0.000) 5.395 14.908 ( -13.455 -0.395 0.000) 13.461 14.908 ( 13.455 0.395 0.000) 13.461 15.356 ( 2.292 -1.489 0.000) 2.733 15.356 ( -2.292 1.489 0.000) 2.733 15.418 ( -1.731 0.298 0.000) 1.756 15.418 ( 1.731 -0.298 0.000) 1.756 15.519 ( 0.507 -0.652 0.000) 0.826 15.519 ( -0.507 0.652 0.000) 0.826 15.638 ( -4.839 -1.185 0.000) 4.982 15.638 ( 4.839 1.185 0.000) 4.982 16.309 ( -3.619 -0.013 0.000) 3.619 16.309 ( 3.619 0.013 0.000) 3.619 16.485 ( -4.905 0.090 0.000) 4.906 16.485 ( 4.905 -0.090 0.000) 4.906 16.867 ( -1.977 -0.415 0.000) 2.020 16.867 ( 1.977 0.415 0.000) 2.020 17.000 ( -6.386 -0.291 0.000) 6.393 17.000 ( 6.386 0.291 0.000) 6.393 17.195 ( -3.310 -0.823 0.000) 3.411 17.195 ( 3.310 0.823 0.000) 3.411 18.244 ( -3.784 1.329 0.000) 4.011 18.244 ( 3.784 -1.329 0.000) 4.011 18.733 ( -3.429 -8.109 0.000) 8.805 18.733 ( 3.429 8.109 0.000) 8.805 18.925 ( 0.656 -7.753 0.000) 7.780 18.925 ( -0.656 7.753 0.000) 7.780 19.192 ( 0.209 -0.160 0.000) 0.263 19.192 ( -0.209 0.160 0.000) 0.263 19.376 ( -1.206 -4.715 0.000) 4.867 19.376 ( 1.206 4.715 0.000) 4.867 19.695 ( -12.829 2.174 0.000) 13.012 19.695 ( 12.829 -2.174 0.000) 13.012 19.898 ( -0.480 -0.437 0.000) 0.649 19.898 ( 0.480 0.437 0.000) 0.649 19.970 ( -1.963 -0.250 0.000) 1.979 19.970 ( 1.963 0.250 0.000) 1.979 21.066 ( -3.760 -1.672 0.000) 4.115 21.066 ( 3.760 1.672 0.000) 4.115 21.494 ( -4.541 0.736 0.000) 4.600 21.494 ( 4.541 -0.736 0.000) 4.600 22.155 ( -3.693 -0.023 0.000) 3.693 22.155 ( 3.693 0.023 0.000) 3.693 22.377 ( -4.888 0.049 0.000) 4.889 22.377 ( 4.888 -0.049 0.000) 4.889 ======================= Grid point 6 (4/30) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 18.577 19.174 0.000) 26.697 0.852 ( 23.825 17.933 0.000) 29.820 1.413 ( 32.588 35.288 0.000) 48.034 1.566 ( -18.968 12.429 0.000) 22.677 1.574 ( -2.289 -10.353 0.000) 10.603 1.685 ( -10.506 -1.455 0.000) 10.606 1.710 ( 16.209 -19.753 0.000) 25.553 2.111 ( -10.710 -11.081 0.000) 15.411 2.186 ( -5.111 -2.673 0.000) 5.768 2.198 ( 3.481 5.262 0.000) 6.309 2.275 ( 5.846 2.662 0.000) 6.424 2.351 ( 4.273 8.724 0.000) 9.714 2.432 ( -13.295 -3.955 0.000) 13.871 2.451 ( -4.496 -1.424 0.000) 4.716 2.587 ( 3.629 -5.637 0.000) 6.704 2.851 ( 6.489 2.529 0.000) 6.964 2.860 ( -0.020 -7.690 0.000) 7.690 2.891 ( -8.891 -2.831 0.000) 9.331 2.919 ( -5.249 -2.838 0.000) 5.967 2.928 ( -3.035 -12.446 0.000) 12.810 3.054 ( -3.708 1.169 0.000) 3.888 3.103 ( 1.087 -0.751 0.000) 1.321 3.119 ( -1.058 1.484 0.000) 1.823 3.174 ( 1.018 -1.478 0.000) 1.795 3.195 ( -6.144 4.127 0.000) 7.402 3.229 ( 3.734 -0.890 0.000) 3.839 3.294 ( 0.187 -1.072 0.000) 1.088 3.356 ( 4.861 2.696 0.000) 5.559 3.411 ( 0.347 -0.980 0.000) 1.039 3.471 ( 0.086 -0.376 0.000) 0.386 3.509 ( -5.532 -1.343 0.000) 5.692 3.514 ( -2.243 3.858 0.000) 4.462 3.591 ( -3.436 -1.789 0.000) 3.874 3.628 ( 0.536 0.998 0.000) 1.133 3.721 ( -2.471 -4.045 0.000) 4.740 3.730 ( 2.576 1.685 0.000) 3.079 3.744 ( -4.768 -8.470 0.000) 9.719 3.823 ( 3.927 6.193 0.000) 7.333 3.834 ( -4.457 -0.393 0.000) 4.475 3.922 ( -3.094 -13.379 0.000) 13.732 4.023 ( -3.220 0.621 0.000) 3.279 4.044 ( -2.920 -0.688 0.000) 3.000 4.137 ( 5.527 -2.311 0.000) 5.991 4.184 ( 4.541 2.610 0.000) 5.238 4.231 ( -0.339 4.791 0.000) 4.803 4.443 ( 4.919 10.621 0.000) 11.704 4.469 ( -2.323 -5.818 0.000) 6.264 4.532 ( 3.515 3.331 0.000) 4.842 4.596 ( 3.551 1.102 0.000) 3.718 4.640 ( 1.519 4.140 0.000) 4.410 4.699 ( -0.098 -1.035 0.000) 1.039 4.740 ( -1.571 0.723 0.000) 1.729 4.849 ( 0.721 1.961 0.000) 2.089 4.872 ( 1.421 6.111 0.000) 6.274 4.907 ( -3.751 -3.732 0.000) 5.292 4.911 ( 4.019 -2.378 0.000) 4.669 5.004 ( -0.576 -3.807 0.000) 3.850 5.067 ( -3.171 -0.326 0.000) 3.188 5.094 ( 0.023 0.046 0.000) 0.052 5.132 ( -0.821 -2.572 0.000) 2.699 5.321 ( 2.864 3.976 0.000) 4.900 5.440 ( -0.435 -1.704 0.000) 1.758 5.573 ( 4.253 6.041 0.000) 7.388 5.592 ( 4.078 4.870 0.000) 6.352 5.623 ( 3.358 1.938 0.000) 3.877 5.767 ( 0.492 -1.801 0.000) 1.867 5.847 ( -1.926 -0.098 0.000) 1.928 5.865 ( -0.962 -2.681 0.000) 2.848 5.890 ( -0.357 -1.423 0.000) 1.467 5.893 ( -1.352 0.209 0.000) 1.368 6.194 ( -0.120 -0.282 0.000) 0.307 6.235 ( -1.186 -1.108 0.000) 1.623 7.018 ( 1.561 0.919 0.000) 1.811 7.119 ( -4.567 -3.419 0.000) 5.705 7.127 ( -1.982 -2.757 0.000) 3.395 7.179 ( -3.405 -3.554 0.000) 4.922 7.790 ( 1.407 -0.547 0.000) 1.509 7.817 ( -0.605 3.575 0.000) 3.626 7.879 ( 7.010 2.470 0.000) 7.433 7.977 ( -0.585 -0.545 0.000) 0.799 8.142 ( -2.360 -1.407 0.000) 2.747 8.228 ( 4.132 -1.650 0.000) 4.449 8.233 ( -4.924 -2.572 0.000) 5.555 8.281 ( -0.329 3.761 0.000) 3.776 8.350 ( 0.546 5.002 0.000) 5.032 8.354 ( 5.014 0.591 0.000) 5.049 8.407 ( 1.536 2.665 0.000) 3.076 8.408 ( 2.995 2.104 0.000) 3.660 8.681 ( -1.699 -2.969 0.000) 3.420 8.740 ( -5.911 -3.264 0.000) 6.752 8.961 ( 4.744 0.590 0.000) 4.781 8.974 ( 1.004 -2.340 0.000) 2.546 9.040 ( -2.183 4.315 0.000) 4.836 9.162 ( 0.462 1.846 0.000) 1.903 9.438 ( -5.974 0.428 0.000) 5.990 9.492 ( -3.940 -5.753 0.000) 6.973 9.554 ( 4.485 -3.212 0.000) 5.517 9.614 ( -1.603 0.341 0.000) 1.639 9.639 ( -0.552 -1.621 0.000) 1.713 9.712 ( -3.774 -2.968 0.000) 4.801 9.804 ( 3.021 0.629 0.000) 3.086 9.831 ( 0.046 0.546 0.000) 0.548 9.908 ( 2.022 4.686 0.000) 5.103 9.916 ( -0.160 5.718 0.000) 5.720 9.980 ( 1.078 -2.548 0.000) 2.767 10.027 ( -3.992 -6.242 0.000) 7.409 10.079 ( -2.793 -6.345 0.000) 6.933 10.114 ( -6.415 -1.406 0.000) 6.568 10.287 ( 0.082 -4.088 0.000) 4.089 10.298 ( -0.763 0.899 0.000) 1.179 10.363 ( -0.771 10.118 0.000) 10.147 10.426 ( 8.233 -1.397 0.000) 8.351 10.482 ( 2.914 4.724 0.000) 5.551 10.666 ( 3.431 -2.204 0.000) 4.078 10.699 ( -1.415 3.970 0.000) 4.214 10.748 ( -3.866 -5.789 0.000) 6.961 10.810 ( 0.431 3.884 0.000) 3.908 10.901 ( 3.761 -1.292 0.000) 3.977 10.935 ( -1.515 7.522 0.000) 7.673 10.989 ( 5.469 -3.634 0.000) 6.567 11.094 ( -4.072 9.338 0.000) 10.187 11.096 ( 4.156 -2.742 0.000) 4.979 11.116 ( 1.237 3.035 0.000) 3.278 11.224 ( 5.682 -0.251 0.000) 5.687 11.238 ( 3.208 0.691 0.000) 3.282 11.426 ( -5.340 -2.321 0.000) 5.823 11.543 ( -1.364 -3.350 0.000) 3.617 11.590 ( -7.628 -6.604 0.000) 10.090 11.682 ( -0.214 3.187 0.000) 3.194 11.685 ( -1.798 4.722 0.000) 5.052 11.810 ( 0.577 -1.122 0.000) 1.262 11.824 ( 0.251 -4.993 0.000) 4.999 12.067 ( -2.078 0.219 0.000) 2.090 12.072 ( -4.438 -4.249 0.000) 6.144 12.182 ( 1.824 -1.097 0.000) 2.129 12.197 ( 2.016 1.505 0.000) 2.515 12.369 ( 2.822 1.117 0.000) 3.035 12.398 ( -4.273 1.534 0.000) 4.540 12.541 ( 5.326 1.199 0.000) 5.459 12.586 ( -1.137 1.044 0.000) 1.544 12.629 ( 1.550 1.853 0.000) 2.416 12.645 ( 1.712 0.642 0.000) 1.828 12.874 ( 4.503 3.281 0.000) 5.572 12.977 ( -2.911 0.959 0.000) 3.065 13.125 ( 4.592 9.006 0.000) 10.109 13.286 ( -1.487 -2.381 0.000) 2.807 13.320 ( -3.230 -4.309 0.000) 5.385 13.344 ( 6.799 -6.128 0.000) 9.153 13.510 ( -2.633 1.980 0.000) 3.294 13.514 ( -1.529 -0.635 0.000) 1.656 13.620 ( 2.469 2.544 0.000) 3.545 13.832 ( 0.048 7.492 0.000) 7.492 13.915 ( 4.256 -8.197 0.000) 9.236 14.244 ( -4.762 -3.430 0.000) 5.869 14.269 ( 1.512 3.854 0.000) 4.140 14.299 ( 3.453 2.125 0.000) 4.054 14.481 ( 6.800 -3.012 0.000) 7.437 14.534 ( -6.562 9.143 0.000) 11.254 14.589 ( -7.502 -8.020 0.000) 10.981 14.746 ( -0.733 -1.574 0.000) 1.736 14.811 ( 5.397 3.947 0.000) 6.686 15.111 ( -8.315 -8.807 0.000) 12.111 15.325 ( -0.548 -3.129 0.000) 3.176 15.382 ( -1.734 2.858 0.000) 3.343 15.407 ( -3.767 -5.724 0.000) 6.852 15.412 ( -0.143 0.685 0.000) 0.700 15.493 ( -0.637 0.704 0.000) 0.949 15.513 ( -2.455 -2.477 0.000) 3.488 15.536 ( 5.367 2.405 0.000) 5.881 15.687 ( -0.817 -0.156 0.000) 0.832 16.270 ( 4.175 4.250 0.000) 5.958 16.368 ( -0.682 -0.483 0.000) 0.836 16.429 ( 2.447 2.457 0.000) 3.468 16.559 ( -2.812 -3.068 0.000) 4.162 16.824 ( 1.374 0.659 0.000) 1.524 16.884 ( -0.882 -0.578 0.000) 1.055 16.919 ( 4.333 4.283 0.000) 6.092 17.106 ( -3.421 0.134 0.000) 3.424 17.127 ( 1.333 -2.627 0.000) 2.946 17.237 ( -3.308 -2.369 0.000) 4.069 18.198 ( -3.027 -2.110 0.000) 3.690 18.279 ( -4.051 -7.316 0.000) 8.363 18.528 ( -2.193 -4.018 0.000) 4.578 18.632 ( -9.181 -6.510 0.000) 11.255 19.075 ( 3.656 4.890 0.000) 6.105 19.097 ( 3.735 2.706 0.000) 4.612 19.195 ( 1.103 0.893 0.000) 1.419 19.203 ( 2.973 2.179 0.000) 3.686 19.378 ( 9.386 -0.072 0.000) 9.386 19.427 ( -0.727 6.492 0.000) 6.533 19.509 ( 6.191 13.256 0.000) 14.631 19.871 ( 0.698 1.286 0.000) 1.463 19.912 ( -2.331 -4.965 0.000) 5.484 19.917 ( -0.580 0.099 0.000) 0.589 19.938 ( 0.859 0.297 0.000) 0.909 19.996 ( -1.661 -0.881 0.000) 1.880 20.996 ( 4.530 1.096 0.000) 4.661 21.102 ( -1.978 -0.849 0.000) 2.153 21.410 ( -2.150 -0.756 0.000) 2.279 21.540 ( -5.092 -5.614 0.000) 7.580 22.118 ( 3.267 3.187 0.000) 4.564 22.251 ( 0.719 0.171 0.000) 0.739 22.266 ( 0.691 1.288 0.000) 1.462 22.429 ( -2.966 -3.001 0.000) 4.219 ======================= Grid point 7 (5/30) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 8.022 14.255 0.000) 16.357 1.192 ( -20.304 11.123 0.000) 23.151 1.212 ( -3.849 17.200 0.000) 17.626 1.296 ( 18.492 19.579 0.000) 26.931 1.830 ( 13.438 -15.955 0.000) 20.860 1.856 ( -12.214 -16.506 0.000) 20.534 1.903 ( -17.890 -12.538 0.000) 21.846 2.016 ( 11.901 -15.369 0.000) 19.438 2.171 ( -28.439 10.239 0.000) 30.226 2.188 ( 36.534 11.987 0.000) 38.450 2.273 ( 0.246 4.395 0.000) 4.402 2.330 ( 4.028 1.970 0.000) 4.484 2.391 ( -7.538 3.822 0.000) 8.452 2.411 ( 4.139 0.244 0.000) 4.147 2.490 ( -2.508 6.634 0.000) 7.092 2.581 ( -7.293 -1.560 0.000) 7.458 2.839 ( 0.602 1.176 0.000) 1.322 2.874 ( -0.070 -6.088 0.000) 6.088 2.885 ( -2.377 -3.766 0.000) 4.454 2.939 ( 5.585 -4.812 0.000) 7.372 2.995 ( -6.151 7.281 0.000) 9.531 3.038 ( 3.940 6.888 0.000) 7.935 3.158 ( 3.041 1.277 0.000) 3.298 3.179 ( -0.375 -3.468 0.000) 3.489 3.264 ( 2.879 2.157 0.000) 3.597 3.280 ( -4.519 -2.086 0.000) 4.977 3.359 ( -6.615 0.665 0.000) 6.648 3.387 ( 2.286 -2.742 0.000) 3.570 3.442 ( 6.228 -9.024 0.000) 10.965 3.443 ( -2.567 -3.429 0.000) 4.283 3.488 ( 3.000 -9.781 0.000) 10.231 3.513 ( 0.756 -5.043 0.000) 5.099 3.553 ( -3.075 -9.839 0.000) 10.308 3.609 ( 5.077 -2.348 0.000) 5.594 3.682 ( -0.722 -1.202 0.000) 1.402 3.686 ( -0.002 -0.768 0.000) 0.768 3.722 ( -0.232 3.935 0.000) 3.942 3.761 ( -2.649 2.009 0.000) 3.325 3.855 ( -1.293 -0.073 0.000) 1.295 3.930 ( -2.092 -3.165 0.000) 3.794 3.992 ( 0.643 -1.088 0.000) 1.264 4.011 ( 2.195 0.181 0.000) 2.203 4.161 ( -3.532 5.243 0.000) 6.322 4.197 ( 1.317 1.267 0.000) 1.827 4.331 ( 7.385 1.604 0.000) 7.557 4.347 ( -6.473 1.245 0.000) 6.592 4.558 ( -0.963 3.126 0.000) 3.271 4.564 ( 2.126 2.805 0.000) 3.520 4.628 ( -2.646 1.836 0.000) 3.221 4.658 ( 2.207 2.459 0.000) 3.304 4.693 ( -2.015 1.375 0.000) 2.440 4.729 ( 3.261 2.100 0.000) 3.879 4.847 ( -0.997 -1.837 0.000) 2.090 4.860 ( 0.587 -1.606 0.000) 1.709 4.895 ( 4.236 0.097 0.000) 4.237 4.931 ( -4.488 -2.684 0.000) 5.229 5.008 ( -5.360 2.156 0.000) 5.777 5.027 ( 4.713 -1.256 0.000) 4.877 5.117 ( -1.243 -0.317 0.000) 1.283 5.117 ( 0.941 0.936 0.000) 1.327 5.388 ( 3.378 1.121 0.000) 3.559 5.397 ( -3.383 0.292 0.000) 3.396 5.633 ( 1.419 4.498 0.000) 4.716 5.652 ( -1.835 3.607 0.000) 4.047 5.698 ( 4.951 2.377 0.000) 5.492 5.722 ( -5.273 1.427 0.000) 5.462 5.819 ( 0.791 -0.839 0.000) 1.153 5.851 ( -0.308 -2.736 0.000) 2.753 5.869 ( -0.276 0.690 0.000) 0.743 5.892 ( 0.262 -1.145 0.000) 1.175 6.205 ( -1.412 -0.797 0.000) 1.621 6.207 ( 1.368 -0.852 0.000) 1.611 7.056 ( -1.998 -2.778 0.000) 3.422 7.079 ( 2.517 -2.775 0.000) 3.747 7.104 ( 1.594 -3.596 0.000) 3.933 7.111 ( -2.222 -2.583 0.000) 3.407 7.790 ( -0.886 3.372 0.000) 3.487 7.816 ( 1.253 2.676 0.000) 2.954 7.959 ( -2.279 -0.793 0.000) 2.413 7.967 ( 1.117 -0.864 0.000) 1.412 8.147 ( -2.977 -4.011 0.000) 4.995 8.159 ( 3.209 -4.483 0.000) 5.513 8.240 ( -2.270 6.691 0.000) 7.066 8.322 ( 3.432 1.504 0.000) 3.747 8.358 ( -0.288 6.370 0.000) 6.376 8.409 ( -0.602 2.106 0.000) 2.190 8.427 ( 0.500 2.793 0.000) 2.838 8.435 ( -0.095 2.393 0.000) 2.395 8.639 ( -1.920 0.380 0.000) 1.957 8.679 ( 2.153 -0.422 0.000) 2.194 8.970 ( -1.901 -2.162 0.000) 2.879 8.993 ( -0.571 -2.255 0.000) 2.326 9.114 ( 6.431 -0.988 0.000) 6.507 9.126 ( -3.601 -1.861 0.000) 4.054 9.407 ( 1.868 -1.311 0.000) 2.282 9.436 ( -0.920 -2.537 0.000) 2.699 9.562 ( -2.227 -0.317 0.000) 2.249 9.610 ( 0.805 -1.246 0.000) 1.484 9.649 ( -1.971 -1.762 0.000) 2.643 9.670 ( 1.399 -0.733 0.000) 1.579 9.825 ( 0.051 -1.043 0.000) 1.044 9.864 ( -1.998 1.747 0.000) 2.654 9.893 ( 4.867 -2.706 0.000) 5.569 9.920 ( 0.490 1.977 0.000) 2.036 9.976 ( -0.989 -2.110 0.000) 2.330 9.980 ( -1.960 0.457 0.000) 2.012 10.035 ( -1.628 -2.488 0.000) 2.973 10.087 ( 3.026 -7.149 0.000) 7.763 10.247 ( -2.579 0.624 0.000) 2.653 10.299 ( 0.737 -2.062 0.000) 2.189 10.383 ( 2.794 8.980 0.000) 9.405 10.533 ( -1.960 -3.161 0.000) 3.720 10.575 ( 4.775 4.493 0.000) 6.557 10.589 ( -6.637 -2.528 0.000) 7.102 10.656 ( 1.661 3.403 0.000) 3.787 10.777 ( -1.079 3.941 0.000) 4.086 10.844 ( 4.466 -0.355 0.000) 4.480 10.864 ( -2.232 1.197 0.000) 2.533 10.960 ( -0.061 2.334 0.000) 2.335 10.993 ( -1.104 0.958 0.000) 1.462 11.111 ( 1.217 4.591 0.000) 4.750 11.134 ( 3.687 6.611 0.000) 7.570 11.171 ( -5.256 1.115 0.000) 5.373 11.241 ( 4.750 -1.138 0.000) 4.884 11.283 ( -8.289 -0.695 0.000) 8.318 11.373 ( 4.720 0.502 0.000) 4.747 11.487 ( -0.905 -6.337 0.000) 6.402 11.500 ( 0.107 -4.869 0.000) 4.870 11.718 ( 4.449 -1.775 0.000) 4.790 11.751 ( 4.668 3.292 0.000) 5.712 11.775 ( -4.185 2.208 0.000) 4.732 11.799 ( -4.028 -5.211 0.000) 6.586 12.025 ( -0.340 -5.936 0.000) 5.946 12.038 ( 1.036 -6.927 0.000) 7.004 12.213 ( -1.500 3.750 0.000) 4.039 12.213 ( 0.278 2.170 0.000) 2.188 12.349 ( 0.416 0.142 0.000) 0.440 12.412 ( 1.051 -3.896 0.000) 4.035 12.561 ( -1.481 6.699 0.000) 6.860 12.589 ( 0.619 2.312 0.000) 2.393 12.646 ( 0.418 0.827 0.000) 0.927 12.668 ( -0.326 0.620 0.000) 0.701 12.923 ( -2.205 3.196 0.000) 3.883 12.958 ( 3.093 1.884 0.000) 3.622 13.224 ( 5.517 8.048 0.000) 9.757 13.256 ( 0.284 -2.721 0.000) 2.736 13.268 ( -1.119 -2.200 0.000) 2.468 13.360 ( -10.123 5.989 0.000) 11.762 13.493 ( 2.577 -2.169 0.000) 3.369 13.514 ( 0.986 -0.438 0.000) 1.079 13.690 ( -5.708 6.832 0.000) 8.902 13.699 ( 6.500 7.012 0.000) 9.561 14.077 ( -10.571 -7.078 0.000) 12.722 14.118 ( 8.588 -8.049 0.000) 11.770 14.342 ( 2.684 -0.188 0.000) 2.690 14.401 ( 4.888 4.147 0.000) 6.410 14.413 ( -9.183 -5.142 0.000) 10.525 14.438 ( 1.272 0.569 0.000) 1.394 14.661 ( 7.973 -2.427 0.000) 8.335 14.689 ( -5.587 -3.796 0.000) 6.755 14.921 ( 7.723 0.475 0.000) 7.738 14.925 ( -8.325 0.985 0.000) 8.383 15.316 ( -1.832 -3.593 0.000) 4.033 15.342 ( 1.473 -5.229 0.000) 5.432 15.400 ( 1.114 0.701 0.000) 1.316 15.403 ( -0.553 1.624 0.000) 1.715 15.488 ( 0.154 -1.937 0.000) 1.943 15.492 ( 0.253 -2.543 0.000) 2.556 15.631 ( -4.854 1.530 0.000) 5.089 15.649 ( 4.172 0.560 0.000) 4.209 16.336 ( -2.355 1.653 0.000) 2.878 16.338 ( 2.473 1.664 0.000) 2.980 16.490 ( 3.526 0.540 0.000) 3.567 16.492 ( -3.627 0.486 0.000) 3.659 16.853 ( -1.950 -0.714 0.000) 2.076 16.860 ( 1.832 -1.039 0.000) 2.106 17.017 ( -5.081 2.134 0.000) 5.511 17.025 ( 5.731 2.232 0.000) 6.151 17.160 ( -3.764 -2.388 0.000) 4.457 17.177 ( 3.255 -2.702 0.000) 4.230 18.179 ( 2.023 -3.057 0.000) 3.666 18.207 ( -2.899 -3.960 0.000) 4.908 18.520 ( -2.545 -7.360 0.000) 7.788 18.540 ( 2.997 -10.324 0.000) 10.750 19.110 ( 0.557 6.621 0.000) 6.645 19.114 ( -0.481 4.789 0.000) 4.813 19.210 ( -0.699 1.198 0.000) 1.387 19.214 ( 0.596 1.721 0.000) 1.822 19.398 ( -1.638 8.939 0.000) 9.088 19.504 ( 0.221 5.110 0.000) 5.115 19.723 ( 13.091 4.579 0.000) 13.869 19.761 ( -10.382 2.904 0.000) 10.780 19.896 ( -1.168 0.479 0.000) 1.263 19.909 ( 0.729 0.616 0.000) 0.955 19.958 ( -1.678 -0.825 0.000) 1.869 19.967 ( 1.804 -0.606 0.000) 1.903 21.046 ( -3.341 0.556 0.000) 3.387 21.079 ( 2.354 -0.432 0.000) 2.394 21.425 ( 4.292 -4.704 0.000) 6.368 21.441 ( -3.854 -5.058 0.000) 6.359 22.192 ( 3.837 3.465 0.000) 5.170 22.193 ( -3.919 3.520 0.000) 5.267 22.349 ( 4.728 -2.662 0.000) 5.426 22.350 ( -4.667 -2.667 0.000) 5.375 ======================= Grid point 14 (6/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.538 ( -0.000 -0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.604 ( -0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.585 ( -0.000 -0.000 0.000) 0.000 2.585 ( -0.000 0.000 0.000) 0.000 2.639 ( 0.000 -0.000 0.000) 0.000 2.639 ( 0.000 -0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 -0.000 0.000) 0.000 3.316 ( 0.000 -0.000 0.000) 0.000 3.392 ( -0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 -0.000 0.000) 0.000 3.399 ( 0.000 -0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 3.830 ( -0.000 -0.000 0.000) 0.000 3.830 ( 0.000 -0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.348 ( 0.000 0.000 0.000) 0.000 4.348 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.740 ( -0.000 0.000 0.000) 0.000 4.740 ( -0.000 0.000 0.000) 0.000 4.840 ( 0.000 -0.000 0.000) 0.000 4.840 ( 0.000 0.000 0.000) 0.000 4.878 ( -0.000 0.000 0.000) 0.000 4.878 ( -0.000 0.000 0.000) 0.000 5.048 ( 0.000 0.000 0.000) 0.000 5.048 ( 0.000 0.000 0.000) 0.000 5.129 ( 0.000 0.000 0.000) 0.000 5.129 ( 0.000 0.000 0.000) 0.000 5.398 ( 0.000 0.000 0.000) 0.000 5.398 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.741 ( 0.000 -0.000 0.000) 0.000 5.741 ( 0.000 0.000 0.000) 0.000 5.811 ( 0.000 0.000 0.000) 0.000 5.811 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 7.042 ( 0.000 0.000 0.000) 0.000 7.042 ( 0.000 0.000 0.000) 0.000 7.066 ( -0.000 0.000 0.000) 0.000 7.066 ( -0.000 0.000 0.000) 0.000 7.829 ( 0.000 0.000 0.000) 0.000 7.829 ( 0.000 0.000 0.000) 0.000 7.961 ( 0.000 0.000 0.000) 0.000 7.961 ( 0.000 0.000 0.000) 0.000 8.103 ( 0.000 0.000 0.000) 0.000 8.103 ( 0.000 0.000 0.000) 0.000 8.340 ( 0.000 0.000 0.000) 0.000 8.340 ( 0.000 0.000 0.000) 0.000 8.432 ( 0.000 0.000 0.000) 0.000 8.432 ( 0.000 0.000 0.000) 0.000 8.456 ( 0.000 0.000 0.000) 0.000 8.456 ( 0.000 0.000 0.000) 0.000 8.650 ( 0.000 0.000 0.000) 0.000 8.650 ( 0.000 0.000 0.000) 0.000 8.958 ( 0.000 0.000 0.000) 0.000 8.958 ( 0.000 0.000 0.000) 0.000 9.109 ( 0.000 0.000 0.000) 0.000 9.109 ( 0.000 0.000 0.000) 0.000 9.391 ( 0.000 0.000 0.000) 0.000 9.391 ( 0.000 0.000 0.000) 0.000 9.588 ( 0.000 -0.000 0.000) 0.000 9.588 ( 0.000 0.000 0.000) 0.000 9.662 ( 0.000 0.000 0.000) 0.000 9.662 ( 0.000 0.000 0.000) 0.000 9.826 ( 0.000 0.000 0.000) 0.000 9.826 ( -0.000 0.000 0.000) 0.000 9.856 ( 0.000 0.000 0.000) 0.000 9.856 ( 0.000 0.000 0.000) 0.000 9.987 ( 0.000 0.000 0.000) 0.000 9.987 ( 0.000 0.000 0.000) 0.000 10.041 ( 0.000 0.000 0.000) 0.000 10.041 ( 0.000 0.000 0.000) 0.000 10.264 ( 0.000 0.000 0.000) 0.000 10.264 ( 0.000 0.000 0.000) 0.000 10.514 ( 0.000 -0.000 0.000) 0.000 10.514 ( 0.000 -0.000 0.000) 0.000 10.545 ( 0.000 -0.000 0.000) 0.000 10.545 ( -0.000 0.000 0.000) 0.000 10.818 ( -0.000 0.000 0.000) 0.000 10.818 ( -0.000 0.000 0.000) 0.000 10.821 ( 0.000 -0.000 0.000) 0.000 10.821 ( 0.000 0.000 0.000) 0.000 10.990 ( -0.000 0.000 0.000) 0.000 10.990 ( 0.000 0.000 0.000) 0.000 11.180 ( 0.000 0.000 0.000) 0.000 11.180 ( 0.000 0.000 0.000) 0.000 11.199 ( 0.000 0.000 0.000) 0.000 11.199 ( 0.000 0.000 0.000) 0.000 11.365 ( -0.000 0.000 0.000) 0.000 11.365 ( -0.000 0.000 0.000) 0.000 11.402 ( 0.000 0.000 0.000) 0.000 11.402 ( 0.000 0.000 0.000) 0.000 11.726 ( 0.000 0.000 0.000) 0.000 11.726 ( 0.000 0.000 0.000) 0.000 11.809 ( 0.000 0.000 0.000) 0.000 11.809 ( 0.000 0.000 0.000) 0.000 11.947 ( 0.000 0.000 0.000) 0.000 11.947 ( 0.000 0.000 0.000) 0.000 12.257 ( -0.000 0.000 0.000) 0.000 12.257 ( -0.000 0.000 0.000) 0.000 12.351 ( 0.000 0.000 0.000) 0.000 12.351 ( 0.000 0.000 0.000) 0.000 12.632 ( -0.000 -0.000 0.000) 0.000 12.632 ( -0.000 -0.000 0.000) 0.000 12.648 ( 0.000 0.000 0.000) 0.000 12.648 ( 0.000 0.000 0.000) 0.000 12.960 ( 0.000 0.000 0.000) 0.000 12.960 ( 0.000 0.000 0.000) 0.000 13.223 ( 0.000 0.000 0.000) 0.000 13.223 ( 0.000 0.000 0.000) 0.000 13.425 ( 0.000 0.000 0.000) 0.000 13.425 ( 0.000 0.000 0.000) 0.000 13.476 ( 0.000 0.000 0.000) 0.000 13.476 ( 0.000 0.000 0.000) 0.000 13.845 ( 0.000 0.000 0.000) 0.000 13.845 ( -0.000 0.000 0.000) 0.000 13.919 ( 0.000 -0.000 0.000) 0.000 13.919 ( 0.000 -0.000 0.000) 0.000 14.321 ( -0.000 0.000 0.000) 0.000 14.321 ( 0.000 0.000 0.000) 0.000 14.514 ( -0.000 -0.000 0.000) 0.000 14.514 ( -0.000 0.000 0.000) 0.000 14.600 ( 0.000 0.000 0.000) 0.000 14.600 ( 0.000 0.000 0.000) 0.000 14.925 ( -0.000 0.000 0.000) 0.000 14.925 ( 0.000 0.000 0.000) 0.000 15.277 ( 0.000 0.000 0.000) 0.000 15.277 ( 0.000 0.000 0.000) 0.000 15.422 ( 0.000 0.000 0.000) 0.000 15.422 ( 0.000 0.000 0.000) 0.000 15.463 ( 0.000 0.000 0.000) 0.000 15.463 ( 0.000 0.000 0.000) 0.000 15.657 ( 0.000 0.000 0.000) 0.000 15.657 ( 0.000 0.000 0.000) 0.000 16.353 ( 0.000 0.000 0.000) 0.000 16.353 ( 0.000 0.000 0.000) 0.000 16.498 ( 0.000 0.000 0.000) 0.000 16.498 ( 0.000 0.000 0.000) 0.000 16.845 ( 0.000 0.000 0.000) 0.000 16.845 ( 0.000 0.000 0.000) 0.000 17.064 ( 0.000 -0.000 0.000) 0.000 17.064 ( 0.000 0.000 0.000) 0.000 17.121 ( 0.000 0.000 0.000) 0.000 17.121 ( 0.000 0.000 0.000) 0.000 18.155 ( 0.000 0.000 0.000) 0.000 18.155 ( 0.000 0.000 0.000) 0.000 18.445 ( 0.000 0.000 0.000) 0.000 18.445 ( 0.000 0.000 0.000) 0.000 19.152 ( 0.000 0.000 0.000) 0.000 19.152 ( 0.000 0.000 0.000) 0.000 19.224 ( 0.000 0.000 0.000) 0.000 19.224 ( 0.000 0.000 0.000) 0.000 19.549 ( 0.000 0.000 0.000) 0.000 19.549 ( 0.000 0.000 0.000) 0.000 19.779 ( 0.000 0.000 0.000) 0.000 19.779 ( 0.000 0.000 0.000) 0.000 19.918 ( 0.000 0.000 0.000) 0.000 19.918 ( 0.000 0.000 0.000) 0.000 19.947 ( 0.000 0.000 0.000) 0.000 19.947 ( 0.000 0.000 0.000) 0.000 21.069 ( 0.000 0.000 0.000) 0.000 21.069 ( 0.000 0.000 0.000) 0.000 21.369 ( -0.000 0.000 0.000) 0.000 21.369 ( -0.000 0.000 0.000) 0.000 22.262 ( 0.000 0.000 0.000) 0.000 22.262 ( -0.000 0.000 0.000) 0.000 22.290 ( 0.000 -0.000 0.000) 0.000 22.290 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 25 (7/30) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 0.000 0.000 25.995) 25.995 0.509 ( 0.000 0.000 25.995) 25.995 1.090 ( 0.000 0.000 52.732) 52.732 1.828 ( 0.000 -0.000 4.137) 4.137 1.828 ( 0.000 0.000 4.137) 4.137 1.904 ( -0.000 -0.000 3.457) 3.457 1.929 ( -0.000 0.000 1.911) 1.911 2.080 ( 0.000 0.000 11.940) 11.940 2.080 ( -0.000 0.000 11.940) 11.940 2.105 ( 0.000 0.000 9.833) 9.833 2.289 ( -0.000 0.000 1.830) 1.830 2.381 ( -0.000 0.000 -5.843) 5.843 2.531 ( 0.000 0.000 5.167) 5.167 2.696 ( 0.000 0.000 -7.762) 7.762 2.696 ( 0.000 0.000 -7.762) 7.762 2.879 ( 0.000 0.000 9.811) 9.811 2.914 ( 0.000 0.000 -2.296) 2.296 2.914 ( 0.000 0.000 -2.296) 2.296 2.957 ( 0.000 0.000 5.041) 5.041 3.044 ( 0.000 0.000 -0.560) 0.560 3.068 ( 0.000 0.000 -1.699) 1.699 3.068 ( 0.000 0.000 -1.699) 1.699 3.085 ( 0.000 0.000 1.100) 1.100 3.098 ( -0.000 0.000 -0.297) 0.297 3.254 ( 0.000 0.000 -0.302) 0.302 3.254 ( 0.000 0.000 -0.302) 0.302 3.295 ( 0.000 0.000 0.624) 0.624 3.377 ( 0.000 -0.000 -5.320) 5.320 3.377 ( 0.000 0.000 -5.320) 5.320 3.442 ( 0.000 -0.000 -1.916) 1.916 3.514 ( -0.000 0.000 4.986) 4.986 3.562 ( 0.000 0.000 -1.510) 1.510 3.562 ( 0.000 -0.000 -1.510) 1.510 3.611 ( 0.000 0.000 -3.077) 3.077 3.711 ( 0.000 0.000 -1.095) 1.095 3.711 ( 0.000 0.000 -1.095) 1.095 3.867 ( 0.000 0.000 -7.766) 7.766 3.880 ( 0.000 -0.000 -1.626) 1.626 3.880 ( 0.000 0.000 1.532) 1.532 3.880 ( -0.000 0.000 1.532) 1.532 4.033 ( 0.000 0.000 -2.827) 2.827 4.033 ( -0.000 0.000 -2.827) 2.827 4.041 ( 0.000 0.000 -6.432) 6.432 4.167 ( -0.000 -0.000 5.598) 5.598 4.214 ( -0.000 0.000 4.474) 4.474 4.214 ( 0.000 0.000 4.474) 4.474 4.442 ( 0.000 -0.000 -1.742) 1.742 4.488 ( 0.000 0.000 -3.258) 3.258 4.554 ( 0.000 0.000 -0.027) 0.027 4.554 ( -0.000 0.000 -0.027) 0.027 4.573 ( 0.000 0.000 1.767) 1.767 4.851 ( 0.000 0.000 6.526) 6.526 4.851 ( 0.000 0.000 6.526) 6.526 4.859 ( 0.000 0.000 6.132) 6.132 4.938 ( -0.000 0.000 12.252) 12.252 4.946 ( 0.000 0.000 -7.687) 7.687 5.058 ( -0.000 -0.000 4.954) 4.954 5.092 ( 0.000 0.000 -1.358) 1.358 5.214 ( 0.000 0.000 2.573) 2.573 5.214 ( 0.000 0.000 2.573) 2.573 5.436 ( 0.000 0.000 -3.531) 3.531 5.439 ( 0.000 0.000 -7.074) 7.074 5.454 ( 0.000 0.000 2.788) 2.788 5.454 ( 0.000 -0.000 2.788) 2.788 5.620 ( 0.000 0.000 4.746) 4.746 5.741 ( 0.000 0.000 -2.923) 2.923 5.876 ( 0.000 0.000 0.437) 0.437 5.914 ( -0.000 0.000 0.775) 0.775 5.914 ( 0.000 0.000 0.775) 0.775 5.974 ( 0.000 0.000 4.413) 4.413 6.176 ( 0.000 0.000 -2.242) 2.242 6.222 ( 0.000 0.000 -3.063) 3.063 6.991 ( 0.000 0.000 0.328) 0.328 6.991 ( 0.000 0.000 0.328) 0.328 7.226 ( 0.000 0.000 -2.718) 2.718 7.260 ( 0.000 -0.000 0.928) 0.928 7.741 ( 0.000 -0.000 -0.022) 0.022 7.741 ( -0.000 0.000 -0.022) 0.022 7.811 ( 0.000 -0.000 0.321) 0.321 8.008 ( 0.000 0.000 1.144) 1.144 8.158 ( 0.000 0.000 -4.091) 4.091 8.159 ( -0.000 -0.000 -2.089) 2.089 8.159 ( 0.000 -0.000 -2.089) 2.089 8.331 ( 0.000 0.000 4.817) 4.817 8.331 ( 0.000 0.000 4.817) 4.817 8.335 ( 0.000 0.000 -1.449) 1.449 8.455 ( 0.000 -0.000 0.730) 0.730 8.494 ( -0.000 0.000 9.733) 9.733 8.770 ( -0.000 0.000 -8.814) 8.814 8.844 ( 0.000 0.000 -1.295) 1.295 8.844 ( 0.000 0.000 -1.295) 1.295 8.952 ( -0.000 0.000 -1.909) 1.909 8.952 ( 0.000 0.000 -1.909) 1.909 9.058 ( 0.000 0.000 1.505) 1.505 9.441 ( 0.000 0.000 -5.765) 5.765 9.508 ( -0.000 0.000 -3.632) 3.632 9.508 ( 0.000 0.000 -3.632) 3.632 9.648 ( 0.000 0.000 -8.641) 8.641 9.715 ( -0.000 0.000 1.710) 1.710 9.715 ( 0.000 -0.000 1.710) 1.710 9.720 ( -0.000 0.000 4.720) 4.720 9.801 ( 0.000 -0.000 2.695) 2.695 9.906 ( 0.000 -0.000 5.224) 5.224 10.061 ( 0.000 0.000 16.372) 16.372 10.062 ( 0.000 -0.000 0.652) 0.652 10.062 ( -0.000 0.000 0.652) 0.652 10.188 ( 0.000 0.000 12.407) 12.407 10.311 ( 0.000 0.000 2.066) 2.066 10.311 ( 0.000 0.000 2.066) 2.066 10.347 ( 0.000 -0.000 2.334) 2.334 10.438 ( 0.000 0.000 5.644) 5.644 10.438 ( -0.000 0.000 5.644) 5.644 10.504 ( 0.000 0.000 15.911) 15.911 10.574 ( 0.000 0.000 -1.138) 1.138 10.803 ( 0.000 0.000 4.469) 4.469 10.808 ( 0.000 0.000 2.205) 2.205 10.808 ( 0.000 0.000 2.205) 2.205 10.858 ( 0.000 0.000 7.938) 7.938 10.981 ( 0.000 0.000 -0.685) 0.685 10.981 ( 0.000 0.000 -0.685) 0.685 10.991 ( 0.000 0.000 -8.159) 8.159 11.167 ( 0.000 0.000 3.866) 3.866 11.167 ( -0.000 0.000 3.866) 3.866 11.184 ( -0.000 0.000 1.936) 1.936 11.451 ( 0.000 0.000 -4.332) 4.332 11.516 ( 0.000 0.000 8.253) 8.253 11.533 ( 0.000 0.000 2.323) 2.323 11.638 ( 0.000 0.000 -0.648) 0.648 11.638 ( -0.000 0.000 -0.648) 0.648 11.755 ( 0.000 0.000 -6.967) 6.967 11.805 ( 0.000 0.000 1.928) 1.928 11.805 ( -0.000 0.000 1.928) 1.928 11.967 ( -0.000 0.000 6.358) 6.358 11.967 ( -0.000 0.000 6.358) 6.358 12.244 ( 0.000 0.000 3.727) 3.727 12.253 ( 0.000 0.000 0.840) 0.840 12.253 ( 0.000 0.000 0.840) 0.840 12.254 ( 0.000 0.000 7.582) 7.582 12.480 ( 0.000 0.000 0.112) 0.112 12.480 ( 0.000 0.000 0.112) 0.112 12.565 ( 0.000 0.000 -2.729) 2.729 12.635 ( -0.000 0.000 1.500) 1.500 12.635 ( 0.000 0.000 1.500) 1.500 12.919 ( 0.000 0.000 -8.127) 8.127 12.964 ( 0.000 -0.000 -0.851) 0.851 13.131 ( 0.000 0.000 -7.022) 7.022 13.515 ( 0.000 0.000 -4.936) 4.936 13.515 ( -0.000 0.000 -4.936) 4.936 13.546 ( 0.000 -0.000 7.725) 7.725 13.570 ( 0.000 0.000 -0.461) 0.461 13.669 ( -0.000 0.000 -0.250) 0.250 13.669 ( -0.000 0.000 -0.250) 0.250 13.963 ( -0.000 0.000 -1.767) 1.767 14.140 ( 0.000 0.000 -3.642) 3.642 14.201 ( 0.000 0.000 3.169) 3.169 14.349 ( 0.000 0.000 -2.845) 2.845 14.377 ( 0.000 0.000 -6.075) 6.075 14.377 ( 0.000 0.000 -6.075) 6.075 14.479 ( 0.000 -0.000 -5.000) 5.000 14.764 ( 0.000 0.000 -0.690) 0.690 14.885 ( 0.000 0.000 6.518) 6.518 15.073 ( 0.000 0.000 -20.842) 20.842 15.073 ( 0.000 0.000 -20.842) 20.842 15.314 ( -0.000 0.000 -6.945) 6.945 15.314 ( 0.000 0.000 -6.945) 6.945 15.356 ( 0.000 0.000 2.606) 2.606 15.453 ( 0.000 0.000 4.060) 4.060 15.598 ( -0.000 0.000 -0.360) 0.360 15.668 ( -0.000 0.000 7.593) 7.593 15.668 ( 0.000 0.000 7.593) 7.593 16.047 ( 0.000 0.000 -7.501) 7.501 16.152 ( 0.000 0.000 -13.655) 13.655 16.534 ( -0.000 0.000 6.949) 6.949 16.805 ( 0.000 0.000 6.952) 6.952 16.805 ( 0.000 -0.000 6.952) 6.952 16.820 ( -0.000 0.000 10.891) 10.891 17.216 ( 0.000 -0.000 6.408) 6.408 17.216 ( 0.000 0.000 6.408) 6.408 17.329 ( 0.000 -0.000 3.192) 3.192 17.705 ( -0.000 0.000 -1.101) 1.101 18.214 ( 0.000 -0.000 -8.584) 8.584 18.443 ( 0.000 0.000 -3.906) 3.906 18.494 ( 0.000 -0.000 -7.409) 7.409 18.494 ( 0.000 -0.000 -7.409) 7.409 18.818 ( -0.000 0.000 -9.544) 9.544 18.818 ( 0.000 0.000 -9.544) 9.544 18.827 ( 0.000 0.000 -8.138) 8.138 18.965 ( 0.000 0.000 -1.923) 1.923 19.523 ( 0.000 0.000 14.842) 14.842 19.624 ( 0.000 0.000 18.613) 18.613 19.624 ( 0.000 0.000 18.613) 18.613 19.814 ( 0.000 0.000 -1.775) 1.775 19.890 ( 0.000 0.000 -2.560) 2.560 19.890 ( 0.000 -0.000 -2.560) 2.560 20.012 ( -0.000 0.000 -1.029) 1.029 20.668 ( 0.000 0.000 1.315) 1.315 20.926 ( 0.000 0.000 -0.022) 0.022 20.926 ( -0.000 0.000 -0.022) 0.022 21.117 ( -0.000 0.000 -4.282) 4.282 21.575 ( 0.000 0.000 -7.683) 7.683 21.969 ( 0.000 0.000 -7.868) 7.868 22.165 ( 0.000 -0.000 -7.320) 7.320 22.165 ( 0.000 0.000 -7.320) 7.320 22.429 ( 0.000 0.000 -6.327) 6.327 ======================= Grid point 26 (8/30) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 17.398 4.437 18.637) 25.879 0.848 ( 22.365 -2.352 19.283) 29.623 1.450 ( 33.296 -0.413 34.350) 47.840 1.535 ( -19.984 -6.373 6.745) 22.033 1.672 ( -16.045 3.071 10.347) 19.337 1.923 ( 4.024 5.862 4.047) 8.181 2.032 ( 5.835 7.881 7.469) 12.326 2.078 ( 6.951 -9.217 3.060) 11.943 2.187 ( 5.965 -4.580 5.068) 9.069 2.255 ( -1.955 -1.349 1.186) 2.655 2.283 ( 5.411 4.012 6.144) 9.117 2.405 ( -4.024 1.930 5.101) 6.778 2.458 ( -0.733 -2.292 2.190) 3.254 2.558 ( -8.666 -2.681 -2.661) 9.454 2.637 ( -5.124 -0.134 -0.988) 5.221 2.790 ( -3.995 5.044 0.498) 6.454 2.899 ( -2.030 3.847 0.204) 4.355 2.909 ( -3.360 -4.553 2.039) 6.014 2.972 ( -3.192 1.215 0.608) 3.469 2.982 ( -5.307 -0.742 -1.048) 5.460 3.008 ( -3.782 -2.904 1.407) 4.972 3.068 ( -10.837 0.579 0.893) 10.890 3.119 ( 0.009 -1.245 -1.250) 1.765 3.146 ( -3.503 1.108 0.936) 3.791 3.179 ( -0.312 0.086 -3.073) 3.090 3.195 ( 3.001 0.375 -0.485) 3.063 3.333 ( 1.385 1.040 -0.210) 1.745 3.366 ( 1.935 3.951 -3.812) 5.821 3.395 ( 3.640 -1.642 -4.412) 5.951 3.452 ( 2.256 -2.040 -2.461) 3.912 3.504 ( 2.111 0.648 -1.961) 2.953 3.574 ( -2.040 -0.419 -3.065) 3.706 3.577 ( 1.014 -2.556 0.062) 2.750 3.631 ( -2.631 0.445 -2.896) 3.938 3.688 ( 5.207 4.220 -0.727) 6.742 3.730 ( 0.405 -1.931 0.237) 1.987 3.779 ( 0.033 0.223 -3.057) 3.065 3.813 ( -1.742 -3.311 1.413) 3.999 3.902 ( -1.049 0.680 -2.340) 2.653 3.946 ( -1.911 0.415 -4.866) 5.244 3.985 ( 1.996 -0.177 -5.248) 5.618 4.061 ( 1.018 1.181 1.443) 2.125 4.103 ( -2.100 0.792 1.967) 2.985 4.133 ( 0.089 -3.916 -3.496) 5.250 4.243 ( 1.201 6.141 6.015) 8.680 4.383 ( 5.811 -5.533 4.809) 9.354 4.422 ( 2.433 2.761 -5.790) 6.861 4.463 ( -5.280 -0.200 -6.792) 8.605 4.475 ( 2.873 -1.217 -3.375) 4.596 4.524 ( -2.122 -1.166 -0.688) 2.517 4.692 ( 4.772 0.531 4.500) 6.581 4.751 ( -2.822 0.842 1.277) 3.210 4.810 ( -2.511 2.407 4.355) 5.574 4.861 ( -1.533 -1.169 6.484) 6.764 4.956 ( -0.978 1.355 3.983) 4.319 5.025 ( 1.648 -2.128 -2.319) 3.553 5.077 ( 1.725 -1.765 7.442) 7.840 5.110 ( 2.254 1.655 3.546) 4.516 5.189 ( -0.391 0.287 3.962) 3.991 5.276 ( 4.769 -0.419 0.040) 4.787 5.387 ( -5.937 1.490 5.726) 8.381 5.405 ( -1.028 -1.590 -3.297) 3.802 5.499 ( 3.617 1.868 1.447) 4.321 5.533 ( 5.652 0.291 -1.687) 5.905 5.615 ( 1.623 -2.587 4.540) 5.472 5.735 ( -0.617 1.572 -0.588) 1.788 5.834 ( -2.461 -0.075 -1.621) 2.948 5.904 ( -0.767 -1.683 0.630) 1.954 5.916 ( 0.001 1.406 1.364) 1.959 5.968 ( -1.461 0.305 5.556) 5.753 6.168 ( -0.058 -0.111 -2.744) 2.747 6.213 ( -0.955 0.005 -2.707) 2.870 7.014 ( 2.102 0.305 -1.238) 2.459 7.062 ( 2.829 0.000 -4.552) 5.360 7.195 ( -2.501 1.276 -1.475) 3.171 7.209 ( -3.253 -1.461 2.267) 4.226 7.760 ( 0.838 -0.716 0.318) 1.147 7.793 ( -1.078 0.687 0.908) 1.568 7.848 ( 8.180 0.168 -1.275) 8.281 7.992 ( -0.736 -0.239 0.332) 0.842 8.125 ( -0.398 1.042 -3.728) 3.891 8.162 ( -0.046 -1.547 -2.199) 2.689 8.238 ( -2.238 3.051 0.312) 3.796 8.299 ( 4.554 -1.736 -0.544) 4.904 8.317 ( -1.510 -0.644 1.303) 2.096 8.373 ( 2.525 -1.328 4.618) 5.428 8.447 ( -0.232 1.421 3.047) 3.370 8.469 ( -2.005 -0.200 8.431) 8.668 8.657 ( -5.601 0.148 -4.048) 6.912 8.776 ( -7.788 -0.521 -2.167) 8.101 8.917 ( 4.184 2.626 -3.204) 5.888 8.963 ( 2.911 -0.798 -1.376) 3.317 9.026 ( 5.931 -1.631 -1.586) 6.352 9.110 ( 2.027 -0.632 -1.410) 2.548 9.388 ( -1.985 0.641 -4.212) 4.700 9.536 ( -2.919 -2.656 -2.502) 4.673 9.565 ( -1.257 -0.829 -3.172) 3.511 9.583 ( 2.334 3.092 -5.385) 6.634 9.700 ( -0.380 0.864 1.686) 1.933 9.732 ( 1.075 1.862 1.041) 2.388 9.790 ( -3.387 -0.151 3.343) 4.762 9.808 ( 3.492 -1.505 -0.619) 3.853 9.842 ( 1.021 -0.992 -0.169) 1.434 10.028 ( -0.722 -2.061 9.905) 10.143 10.062 ( -2.948 0.185 1.646) 3.382 10.143 ( -0.498 2.313 8.312) 8.642 10.171 ( 2.089 0.007 5.542) 5.923 10.300 ( -1.351 -2.947 2.132) 3.880 10.314 ( -5.458 2.900 0.608) 6.210 10.321 ( 1.493 -2.034 7.367) 7.788 10.367 ( 3.862 1.641 5.112) 6.614 10.504 ( 1.415 -0.853 11.619) 11.736 10.537 ( 5.765 -0.176 11.193) 12.591 10.627 ( 0.276 -0.259 2.294) 2.325 10.755 ( -1.695 1.532 3.896) 4.517 10.779 ( -1.508 1.205 3.724) 4.195 10.821 ( -0.728 -2.281 2.504) 3.465 10.887 ( -1.530 -0.316 -0.794) 1.753 10.919 ( -1.910 0.046 2.855) 3.436 10.993 ( 2.240 1.695 -0.259) 2.821 11.062 ( 2.898 2.686 -2.000) 4.428 11.139 ( -5.265 -4.033 8.240) 10.578 11.161 ( 3.092 -2.851 0.401) 4.225 11.186 ( 0.709 1.601 2.877) 3.368 11.302 ( -0.841 2.834 10.461) 10.871 11.484 ( -3.850 -2.188 1.049) 4.551 11.524 ( 2.152 2.838 -1.929) 4.050 11.655 ( 1.625 -2.588 -2.329) 3.842 11.702 ( -0.605 -1.484 0.300) 1.630 11.761 ( -1.471 -2.256 4.475) 5.223 11.815 ( -0.680 1.094 1.723) 2.152 11.924 ( -1.194 4.975 1.344) 5.289 11.982 ( 4.148 -0.009 -3.255) 5.272 12.054 ( 4.479 -0.749 -7.595) 8.849 12.190 ( -1.127 -6.354 0.949) 6.522 12.239 ( -0.823 1.944 4.500) 4.970 12.322 ( 2.874 3.220 -0.524) 4.348 12.370 ( 4.240 -0.105 3.776) 5.679 12.472 ( 0.964 2.835 -1.349) 3.284 12.515 ( 5.046 -1.998 -2.282) 5.887 12.574 ( -0.939 -3.055 -3.187) 4.514 12.641 ( 3.118 0.462 -0.365) 3.173 12.669 ( 3.139 3.661 -0.285) 4.831 12.929 ( -1.552 -2.138 -4.780) 5.462 13.045 ( 6.966 -0.827 -1.072) 7.097 13.113 ( 0.491 2.046 -8.101) 8.370 13.414 ( -7.332 -0.249 0.475) 7.352 13.452 ( -7.169 1.136 -0.048) 7.259 13.530 ( 1.368 0.005 -3.841) 4.078 13.574 ( 1.017 -0.142 2.652) 2.844 13.641 ( -2.329 -2.171 0.100) 3.185 13.688 ( -2.304 0.676 4.986) 5.534 13.972 ( 4.613 1.987 -4.060) 6.458 14.180 ( 3.278 -0.500 -5.101) 6.083 14.237 ( -0.936 0.388 -2.394) 2.600 14.306 ( 0.802 -1.028 -1.298) 1.840 14.353 ( -1.336 1.142 -6.213) 6.456 14.505 ( 7.961 -6.480 -8.283) 13.190 14.567 ( 7.285 4.896 -7.585) 11.600 14.715 ( -9.910 -0.748 -0.124) 9.939 14.762 ( -2.286 1.162 1.002) 2.753 14.989 ( -9.002 0.462 -19.119) 21.137 15.141 ( 2.817 -1.706 -16.432) 16.759 15.258 ( -3.953 1.193 -8.075) 9.069 15.327 ( 2.158 -0.622 -0.339) 2.271 15.413 ( 2.793 1.105 -0.969) 3.156 15.464 ( 1.689 -1.076 2.220) 2.989 15.580 ( -1.347 0.547 -0.787) 1.653 15.664 ( -0.221 1.672 6.889) 7.092 15.672 ( -0.023 -1.928 4.875) 5.243 16.101 ( 3.829 0.179 -9.304) 10.063 16.159 ( 0.473 -0.104 -12.874) 12.883 16.553 ( 1.931 -0.099 7.596) 7.838 16.702 ( -5.206 0.330 9.048) 10.444 16.854 ( 4.562 -0.697 6.598) 8.052 16.933 ( 6.088 0.435 8.224) 10.242 17.154 ( -6.749 1.775 6.645) 9.636 17.180 ( -3.858 -1.853 6.843) 8.071 17.316 ( -1.038 0.076 4.910) 5.019 17.403 ( -12.588 -0.147 14.337) 19.080 18.165 ( -2.326 -0.375 -7.117) 7.497 18.303 ( -7.360 1.916 -5.620) 9.456 18.581 ( 5.249 4.540 -7.650) 10.329 18.652 ( 2.937 -7.691 -12.879) 15.285 18.754 ( -1.231 -5.958 -8.309) 10.298 18.790 ( -1.623 9.146 -8.880) 12.850 19.021 ( 10.412 -2.647 -7.505) 13.105 19.105 ( 8.442 1.390 -6.923) 11.006 19.535 ( 1.819 -0.236 13.436) 13.561 19.619 ( -0.728 -0.190 18.429) 18.444 19.669 ( 4.726 0.302 17.340) 17.975 19.815 ( -0.025 -0.010 -3.031) 3.031 19.883 ( -0.417 0.309 -1.520) 1.606 19.902 ( 0.989 -0.203 -2.176) 2.399 20.001 ( -1.010 -0.058 -0.503) 1.130 20.262 ( -19.904 -0.805 17.271) 26.365 20.962 ( 3.121 1.840 -1.321) 3.856 21.052 ( -0.127 -0.439 -5.561) 5.580 21.253 ( 9.239 -0.886 -10.083) 13.704 21.520 ( -5.070 0.253 -7.435) 9.003 22.004 ( 3.290 0.046 -7.699) 8.373 22.143 ( -2.277 -0.243 -7.319) 7.669 22.214 ( 4.326 0.179 -7.058) 8.280 22.396 ( -3.201 -0.000 -6.369) 7.128 ======================= Grid point 27 (9/30) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -21.639 -5.754 11.281) 25.073 1.108 ( 21.639 5.754 11.281) 25.073 1.281 ( -21.416 1.538 16.474) 27.063 1.281 ( 21.416 -1.538 16.474) 27.063 2.075 ( -9.551 -4.747 1.240) 10.738 2.075 ( 9.551 4.747 1.240) 10.738 2.156 ( -10.624 0.341 3.535) 11.202 2.156 ( 10.624 -0.341 3.535) 11.202 2.212 ( -6.722 -4.693 5.854) 10.073 2.212 ( 6.722 4.693 5.854) 10.073 2.273 ( -20.097 -2.306 13.142) 24.123 2.273 ( 20.097 2.306 13.142) 24.123 2.413 ( -9.828 -0.377 5.633) 11.335 2.413 ( 9.828 0.377 5.633) 11.335 2.605 ( -6.885 -2.745 4.278) 8.558 2.605 ( 6.885 2.745 4.278) 8.558 2.811 ( -0.962 -3.455 -1.072) 3.743 2.811 ( 0.962 3.455 -1.072) 3.743 2.916 ( -1.639 -1.901 -0.109) 2.513 2.916 ( 1.639 1.901 -0.109) 2.513 2.986 ( -0.496 -2.258 0.293) 2.330 2.986 ( 0.496 2.258 0.293) 2.330 3.147 ( 0.112 -3.188 -3.767) 4.936 3.147 ( -0.112 3.188 -3.767) 4.936 3.219 ( -2.222 -1.405 -3.042) 4.020 3.219 ( 2.222 1.405 -3.042) 4.020 3.369 ( -0.365 -1.220 -1.435) 1.918 3.369 ( 0.365 1.220 -1.435) 1.918 3.473 ( 1.042 -1.722 -4.784) 5.190 3.473 ( -1.042 1.722 -4.784) 5.190 3.526 ( -0.117 -5.174 -5.108) 7.272 3.526 ( 0.117 5.174 -5.108) 7.272 3.591 ( -0.844 -4.101 -1.077) 4.324 3.591 ( 0.844 4.101 -1.077) 4.324 3.754 ( 0.819 -2.786 2.123) 3.597 3.754 ( -0.819 2.786 2.123) 3.597 3.818 ( -1.074 -0.356 -3.158) 3.354 3.818 ( 1.074 0.356 -3.158) 3.354 3.879 ( -1.583 -3.018 0.448) 3.437 3.879 ( 1.583 3.018 0.448) 3.437 4.016 ( 1.462 -5.666 1.504) 6.042 4.016 ( -1.462 5.666 1.504) 6.042 4.110 ( -2.453 -3.934 -0.530) 4.667 4.110 ( 2.453 3.934 -0.530) 4.667 4.330 ( -6.307 -4.410 -0.607) 7.720 4.330 ( 6.307 4.410 -0.607) 7.720 4.424 ( -1.903 -1.802 -3.340) 4.245 4.424 ( 1.903 1.802 -3.340) 4.245 4.536 ( -2.628 -1.319 -5.759) 6.467 4.536 ( 2.628 1.319 -5.759) 6.467 4.751 ( -0.416 -1.520 1.781) 2.378 4.751 ( 0.416 1.520 1.781) 2.378 4.790 ( -1.737 -0.446 5.262) 5.559 4.790 ( 1.737 0.446 5.262) 5.559 4.985 ( -2.285 -3.334 0.811) 4.123 4.985 ( 2.285 3.334 0.811) 4.123 5.115 ( 0.010 -1.502 6.769) 6.933 5.115 ( -0.010 1.502 6.769) 6.933 5.250 ( -1.050 -1.874 5.112) 5.545 5.250 ( 1.050 1.874 5.112) 5.545 5.375 ( -0.753 -1.666 0.863) 2.022 5.375 ( 0.753 1.666 0.863) 2.022 5.578 ( -2.643 -1.858 -0.050) 3.231 5.578 ( 2.643 1.858 -0.050) 3.231 5.668 ( -3.655 0.884 -0.682) 3.821 5.668 ( 3.655 -0.884 -0.682) 3.821 5.866 ( -2.517 -1.051 0.600) 2.793 5.866 ( 2.517 1.051 0.600) 2.793 5.925 ( -0.020 -2.476 3.555) 4.332 5.925 ( 0.020 2.476 3.555) 4.332 6.186 ( -0.741 -0.777 -2.415) 2.643 6.186 ( 0.741 0.777 -2.415) 2.643 7.060 ( -0.588 -3.047 -3.883) 4.970 7.060 ( 0.588 3.047 -3.883) 4.970 7.172 ( -0.569 -2.821 1.939) 3.470 7.172 ( 0.569 2.821 1.939) 3.470 7.772 ( 0.584 -2.571 1.303) 2.941 7.772 ( -0.584 2.571 1.303) 2.941 7.972 ( -2.582 -0.474 -1.205) 2.888 7.972 ( 2.582 0.474 -1.205) 2.888 8.143 ( -1.684 -3.683 -3.132) 5.120 8.143 ( 1.684 3.683 -3.132) 5.120 8.236 ( -3.008 -3.527 0.242) 4.642 8.236 ( 3.008 3.527 0.242) 4.642 8.405 ( -2.899 0.295 2.015) 3.543 8.405 ( 2.899 -0.295 2.015) 3.543 8.429 ( -0.233 -2.651 5.611) 6.210 8.429 ( 0.233 2.651 5.611) 6.210 8.643 ( -4.219 -1.176 -1.323) 4.575 8.643 ( 4.219 1.176 -1.323) 4.575 8.981 ( -1.457 -4.695 -3.341) 5.944 8.981 ( 1.457 4.695 -3.341) 5.944 9.111 ( -0.225 -1.214 -2.402) 2.700 9.111 ( 0.225 1.214 -2.402) 2.700 9.417 ( -4.830 -1.520 -1.352) 5.241 9.417 ( 4.830 1.520 -1.352) 5.241 9.590 ( 0.436 -3.320 -2.250) 4.034 9.590 ( -0.436 3.320 -2.250) 4.034 9.709 ( 1.190 -3.267 1.663) 3.854 9.709 ( -1.190 3.267 1.663) 3.854 9.794 ( -0.929 -2.063 0.066) 2.264 9.794 ( 0.929 2.063 0.066) 2.264 9.941 ( -5.216 -1.869 -1.097) 5.648 9.941 ( 5.216 1.869 -1.097) 5.648 10.077 ( 3.949 -4.450 8.960) 10.756 10.077 ( -3.949 4.450 8.960) 10.756 10.221 ( -1.913 -1.813 4.966) 5.622 10.221 ( 1.913 1.813 4.966) 5.622 10.330 ( 0.165 -7.577 3.135) 8.201 10.330 ( -0.165 7.577 3.135) 8.201 10.468 ( -3.697 0.388 11.597) 12.178 10.468 ( 3.697 -0.388 11.597) 12.178 10.626 ( -0.944 -2.347 2.559) 3.598 10.626 ( 0.944 2.347 2.559) 3.598 10.760 ( -4.351 -1.296 4.632) 6.486 10.760 ( 4.351 1.296 4.632) 6.486 10.788 ( -2.782 -1.571 1.564) 3.557 10.788 ( 2.782 1.571 1.564) 3.557 10.986 ( -4.216 -2.901 2.635) 5.756 10.986 ( 4.216 2.901 2.635) 5.756 11.082 ( 0.317 -1.810 2.714) 3.278 11.082 ( -0.317 1.810 2.714) 3.278 11.209 ( -0.433 -3.639 0.566) 3.708 11.209 ( 0.433 3.639 0.566) 3.708 11.373 ( -5.868 -2.924 3.869) 7.613 11.373 ( 5.868 2.924 3.869) 7.613 11.581 ( -5.311 -2.078 2.016) 6.049 11.581 ( 5.311 2.078 2.016) 6.049 11.755 ( -3.056 0.613 2.723) 4.139 11.755 ( 3.056 -0.613 2.723) 4.139 11.846 ( 3.920 -5.249 1.809) 6.796 11.846 ( -3.920 5.249 1.809) 6.796 12.055 ( -2.408 -1.387 -7.080) 7.606 12.055 ( 2.408 1.387 -7.080) 7.606 12.205 ( 0.368 -7.041 3.616) 7.924 12.205 ( -0.368 7.041 3.616) 7.924 12.359 ( -1.578 -5.342 0.277) 5.577 12.359 ( 1.578 5.342 0.277) 5.577 12.518 ( -3.135 -4.792 -2.083) 6.093 12.518 ( 3.135 4.792 -2.083) 6.093 12.634 ( 1.396 -1.994 0.426) 2.471 12.634 ( -1.396 1.994 0.426) 2.471 12.816 ( -7.999 -5.930 -4.850) 11.075 12.816 ( 7.999 5.930 -4.850) 11.075 13.154 ( -1.091 -5.028 -4.206) 6.645 13.154 ( 1.091 5.028 -4.206) 6.645 13.329 ( -1.798 -1.252 -0.676) 2.293 13.329 ( 1.798 1.252 -0.676) 2.293 13.572 ( -1.915 -1.891 -1.362) 3.016 13.572 ( 1.915 1.891 -1.362) 3.016 13.626 ( -0.859 -5.864 4.850) 7.658 13.626 ( 0.859 5.864 4.850) 7.658 14.113 ( -7.805 -2.121 -5.237) 9.635 14.113 ( 7.805 2.121 -5.237) 9.635 14.261 ( -3.032 -2.263 -6.133) 7.206 14.261 ( 3.032 2.263 -6.133) 7.206 14.491 ( -10.339 -0.239 -1.565) 10.460 14.491 ( 10.339 0.239 -1.565) 10.460 14.646 ( 3.300 -7.524 -7.420) 11.071 14.646 ( -3.300 7.524 -7.420) 11.071 14.786 ( -6.902 -2.725 -7.790) 10.759 14.786 ( 6.902 2.725 -7.790) 10.759 15.190 ( 0.244 -3.676 -12.690) 13.214 15.190 ( -0.244 3.676 -12.690) 13.214 15.388 ( -1.711 -1.814 2.306) 3.396 15.388 ( 1.711 1.814 2.306) 3.396 15.539 ( -1.827 -0.725 -2.533) 3.206 15.539 ( 1.827 0.725 -2.533) 3.206 15.664 ( -0.063 -5.981 5.068) 7.840 15.664 ( 0.063 5.981 5.068) 7.840 16.155 ( -1.077 -0.623 -11.353) 11.421 16.155 ( 1.077 0.623 -11.353) 11.421 16.611 ( -3.832 0.299 8.611) 9.430 16.611 ( 3.832 -0.299 8.611) 9.430 16.969 ( -5.618 0.598 7.454) 9.353 16.969 ( 5.618 -0.598 7.454) 9.353 17.081 ( -4.691 -1.616 7.489) 8.983 17.081 ( 4.691 1.616 7.489) 8.983 17.306 ( -0.238 -2.199 8.712) 8.989 17.306 ( 0.238 2.199 8.712) 8.989 18.181 ( -4.066 1.590 -5.850) 7.300 18.181 ( 4.066 -1.590 -5.850) 7.300 18.653 ( -1.730 -13.223 -8.510) 15.820 18.653 ( 1.730 13.223 -8.510) 15.820 18.759 ( 0.824 -17.473 -9.393) 19.855 18.759 ( -0.824 17.473 -9.393) 19.855 19.157 ( 1.579 -1.856 -5.189) 5.732 19.157 ( -1.579 1.856 -5.189) 5.732 19.588 ( -2.472 0.271 15.067) 15.271 19.588 ( 2.472 -0.271 15.067) 15.271 19.789 ( -4.142 -0.527 1.899) 4.587 19.789 ( 4.142 0.527 1.899) 4.587 19.899 ( -1.708 -1.528 2.448) 3.353 19.899 ( 1.708 1.528 2.448) 3.353 20.004 ( -3.946 -0.536 7.254) 8.276 20.004 ( 3.946 0.536 7.254) 8.276 21.022 ( -2.452 -1.611 -3.784) 4.788 21.022 ( 2.452 1.611 -3.784) 4.788 21.399 ( -3.817 -2.246 -7.892) 9.049 21.399 ( 3.817 2.246 -7.892) 9.049 22.080 ( -3.844 -0.170 -7.397) 8.338 22.080 ( 3.844 0.170 -7.397) 8.338 22.311 ( -4.999 -0.043 -6.596) 8.276 22.311 ( 4.999 0.043 -6.596) 8.276 ======================= Grid point 31 (10/30) ======================= q-point: ( 0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 20.723 11.370 14.307) 27.630 1.027 ( 14.636 19.541 15.219) 28.769 1.558 ( -12.145 5.969 5.236) 14.510 1.686 ( 18.192 12.491 18.335) 28.691 1.774 ( -7.353 3.408 9.402) 12.413 1.781 ( 3.796 -3.445 16.121) 16.917 1.801 ( 8.720 -8.747 10.898) 16.472 2.142 ( -8.775 -7.572 2.480) 11.853 2.203 ( -1.454 0.759 2.304) 2.828 2.253 ( -0.836 -0.048 4.407) 4.486 2.324 ( 1.359 1.750 -1.986) 2.976 2.348 ( 3.065 4.609 6.841) 8.800 2.405 ( -7.955 -2.993 1.921) 8.714 2.578 ( 5.723 -0.269 4.732) 7.431 2.615 ( -8.373 -2.192 3.192) 9.225 2.745 ( 7.150 -3.936 -4.398) 9.272 2.895 ( -4.983 -3.312 0.307) 5.991 2.904 ( -5.762 -1.265 0.424) 5.914 2.922 ( 0.439 -2.858 1.736) 3.372 2.978 ( -0.496 -4.451 1.236) 4.646 3.022 ( -7.096 0.311 -0.349) 7.112 3.080 ( -1.196 3.110 -2.132) 3.956 3.127 ( 0.842 -4.650 -3.298) 5.763 3.165 ( 1.857 -0.665 -1.300) 2.363 3.184 ( 0.839 0.411 -1.807) 2.034 3.207 ( -3.524 0.072 -0.068) 3.526 3.272 ( 2.077 -3.124 2.892) 4.737 3.361 ( 1.278 -0.439 -3.444) 3.699 3.433 ( -1.392 1.371 3.018) 3.596 3.439 ( 1.160 2.597 -3.009) 4.141 3.488 ( -1.924 -1.668 0.367) 2.572 3.526 ( -1.315 0.906 -2.173) 2.697 3.547 ( -3.498 -4.463 -3.298) 6.560 3.605 ( 1.618 1.779 -2.576) 3.524 3.680 ( -1.679 2.610 -2.344) 3.889 3.697 ( -1.540 -3.525 -0.804) 3.930 3.767 ( -3.111 -3.356 -1.728) 4.891 3.775 ( 0.742 0.010 -1.596) 1.760 3.874 ( -1.426 -2.093 0.897) 2.687 3.938 ( -2.970 -1.533 -3.599) 4.911 4.006 ( 0.515 1.469 0.908) 1.802 4.027 ( 1.794 -3.376 -1.807) 4.229 4.127 ( 0.353 2.371 -1.839) 3.021 4.156 ( -1.532 1.446 -0.605) 2.191 4.241 ( 2.896 -3.000 2.584) 4.905 4.389 ( -0.427 5.534 -9.588) 11.078 4.409 ( -0.272 -3.512 -5.636) 6.646 4.482 ( 2.448 1.053 -1.453) 3.035 4.531 ( 4.354 6.705 0.323) 8.001 4.637 ( 0.604 6.210 -0.559) 6.264 4.727 ( 2.911 1.938 6.643) 7.508 4.741 ( 2.975 -3.305 -2.236) 4.977 4.778 ( -1.362 -3.589 3.804) 5.404 4.878 ( -1.947 2.840 3.495) 4.906 4.962 ( 0.869 -5.597 0.198) 5.667 4.987 ( -1.887 2.025 4.193) 5.024 5.024 ( -1.588 0.668 1.304) 2.161 5.115 ( 0.014 -2.057 9.044) 9.275 5.199 ( -0.347 1.248 5.629) 5.777 5.296 ( -0.719 -2.409 0.730) 2.618 5.334 ( -0.038 0.866 6.004) 6.067 5.424 ( 1.180 1.189 -0.602) 1.780 5.546 ( 5.137 2.392 -2.630) 6.247 5.574 ( 3.109 3.915 -1.197) 5.141 5.667 ( 1.836 5.289 4.977) 7.491 5.761 ( 2.240 -0.930 0.252) 2.438 5.814 ( -1.734 -1.206 -2.261) 3.094 5.854 ( -3.018 -1.772 -0.101) 3.501 5.925 ( 0.443 -0.340 1.819) 1.903 5.969 ( -0.417 -0.868 5.642) 5.723 6.164 ( -0.352 -0.075 -2.843) 2.866 6.210 ( -0.346 -0.402 -1.666) 1.749 6.987 ( -0.395 -0.715 -2.442) 2.575 7.087 ( 0.202 0.256 -2.574) 2.595 7.130 ( -3.420 -3.960 -0.052) 5.232 7.206 ( -1.532 -0.860 2.996) 3.473 7.793 ( -0.655 1.465 0.139) 1.611 7.812 ( 2.289 0.000 -0.291) 2.308 7.871 ( 4.181 4.102 -1.080) 5.956 7.975 ( -1.545 -1.001 -0.525) 1.914 8.110 ( 1.950 0.005 -3.483) 3.991 8.181 ( -2.954 -1.668 0.685) 3.461 8.259 ( 0.588 -2.310 -1.577) 2.858 8.300 ( 1.826 1.867 -1.669) 3.100 8.338 ( 1.388 5.474 0.714) 5.692 8.376 ( 1.352 2.109 5.547) 6.086 8.472 ( 1.269 -0.057 5.243) 5.395 8.480 ( 1.228 1.045 4.205) 4.504 8.643 ( -1.190 -2.049 -3.642) 4.345 8.750 ( -5.088 -2.908 0.137) 5.863 8.872 ( 0.880 -2.849 -5.660) 6.397 8.999 ( 3.473 3.037 0.291) 4.623 9.044 ( -0.151 3.680 0.173) 3.688 9.144 ( 1.196 1.740 -2.111) 2.986 9.373 ( -0.332 -2.522 -4.637) 5.289 9.480 ( -5.012 -0.910 -1.977) 5.464 9.537 ( -0.683 -1.917 -1.498) 2.527 9.589 ( 1.450 -0.837 -2.127) 2.707 9.659 ( -1.620 -1.525 2.675) 3.479 9.735 ( -2.632 -4.325 1.764) 5.361 9.805 ( 1.298 -1.305 -0.064) 1.842 9.821 ( 1.024 0.484 -1.366) 1.774 9.845 ( -0.081 5.465 -2.666) 6.081 10.022 ( -3.770 1.106 2.931) 4.902 10.029 ( -4.500 -2.970 3.941) 6.679 10.090 ( -0.452 -5.300 5.852) 7.909 10.152 ( -0.536 -2.338 5.918) 6.385 10.219 ( -1.325 -4.483 7.505) 8.841 10.285 ( -3.831 -1.173 4.016) 5.672 10.411 ( 3.194 6.647 7.728) 10.682 10.468 ( 4.515 3.326 6.677) 8.720 10.494 ( 2.601 3.507 3.322) 5.487 10.538 ( 2.300 1.558 14.386) 14.652 10.684 ( 3.248 1.489 2.147) 4.168 10.741 ( -0.955 -2.475 6.720) 7.225 10.809 ( 0.386 0.905 3.506) 3.642 10.862 ( -3.284 3.309 4.706) 6.625 10.896 ( 4.527 0.294 0.111) 4.538 10.909 ( -1.262 -0.113 -0.417) 1.333 11.006 ( 4.713 0.655 0.958) 4.854 11.100 ( 5.739 0.575 0.933) 5.843 11.149 ( -0.634 1.085 2.800) 3.069 11.156 ( -2.265 3.771 1.984) 4.825 11.220 ( -1.002 4.012 1.748) 4.489 11.297 ( 5.109 -3.319 8.827) 10.725 11.436 ( -5.164 -1.928 0.603) 5.545 11.526 ( 0.584 -3.444 -0.739) 3.570 11.617 ( -2.369 3.808 -2.457) 5.114 11.632 ( -7.198 -6.019 3.157) 9.900 11.747 ( 0.975 3.325 2.433) 4.234 11.831 ( 0.622 0.070 2.272) 2.357 11.873 ( -0.296 -7.790 4.057) 8.788 12.046 ( 0.361 -0.866 -3.809) 3.923 12.066 ( -4.598 1.192 0.131) 4.752 12.118 ( 3.423 2.584 -6.156) 7.502 12.247 ( -1.918 -1.015 7.490) 7.799 12.355 ( 2.492 -0.750 -1.727) 3.124 12.394 ( -4.000 -0.736 -0.734) 4.133 12.509 ( 8.616 3.514 -2.327) 9.592 12.555 ( 2.187 2.674 -1.459) 3.750 12.574 ( -1.647 2.870 -1.830) 3.781 12.655 ( 1.577 1.527 0.656) 2.291 12.760 ( 7.910 2.390 -6.113) 10.279 12.953 ( -1.390 4.209 -1.793) 4.782 13.107 ( 3.622 7.924 -1.713) 8.880 13.114 ( 5.837 -1.396 -8.153) 10.123 13.367 ( -5.272 -4.360 2.459) 7.270 13.443 ( 0.017 -5.915 -0.945) 5.990 13.501 ( 0.268 -1.509 -0.934) 1.795 13.531 ( -5.849 1.113 -0.110) 5.955 13.620 ( 1.645 1.494 1.024) 2.447 13.813 ( 1.258 5.647 -1.703) 6.031 13.913 ( 2.434 -5.018 -0.293) 5.585 14.174 ( -3.308 -1.499 -6.208) 7.193 14.233 ( 0.390 -0.585 -6.375) 6.413 14.296 ( 0.354 2.391 0.845) 2.561 14.411 ( 6.482 -2.742 -6.845) 9.818 14.437 ( -5.476 5.793 -8.588) 11.717 14.611 ( -7.731 -7.545 -0.112) 10.803 14.691 ( 6.333 4.243 -7.432) 10.646 14.733 ( -1.083 -1.585 -2.407) 3.079 14.975 ( -4.388 -5.091 -12.350) 14.061 15.081 ( -3.251 -1.143 -14.632) 15.032 15.211 ( -1.585 -2.366 -9.201) 9.632 15.401 ( -0.187 3.300 0.799) 3.400 15.424 ( 5.117 -1.098 -2.012) 5.607 15.479 ( -0.118 3.527 1.818) 3.970 15.572 ( -0.233 -2.534 3.103) 4.013 15.586 ( -1.443 -0.383 2.791) 3.165 15.727 ( 0.777 1.062 4.847) 5.022 16.128 ( 1.947 1.584 -11.041) 11.323 16.164 ( 0.311 0.561 -12.362) 12.378 16.575 ( 1.989 2.267 7.850) 8.410 16.688 ( -1.586 -2.276 9.836) 10.220 16.859 ( 1.401 2.557 5.526) 6.247 16.984 ( 3.477 2.813 7.793) 8.985 17.084 ( -4.106 -5.581 8.141) 10.690 17.177 ( -2.459 -0.447 6.478) 6.944 17.277 ( -2.869 -3.309 8.170) 9.270 17.341 ( -3.485 -3.463 10.605) 11.688 18.134 ( -2.229 -1.035 -6.023) 6.505 18.238 ( -3.412 -7.100 -4.062) 8.863 18.452 ( -3.039 -2.681 -7.355) 8.397 18.543 ( -7.447 -5.719 -7.278) 11.880 18.868 ( 6.463 7.453 -10.370) 14.313 19.012 ( 9.328 1.874 -7.551) 12.147 19.082 ( -0.237 10.178 -7.873) 12.869 19.158 ( 8.547 4.387 -9.767) 13.700 19.556 ( 2.136 2.816 12.253) 12.753 19.633 ( 0.588 0.781 20.071) 20.095 19.697 ( 3.804 3.211 13.482) 14.371 19.820 ( 0.462 0.530 -4.134) 4.194 19.873 ( -0.644 -1.184 -2.546) 2.881 19.913 ( 0.970 1.177 -0.761) 1.705 19.990 ( -1.049 -0.950 -0.123) 1.420 20.145 ( -10.465 -9.047 14.983) 20.392 20.978 ( 3.635 0.315 -1.703) 4.026 21.044 ( -1.427 -0.254 -4.993) 5.199 21.275 ( 0.595 2.232 -9.018) 9.309 21.477 ( -3.554 -4.178 -6.408) 8.435 22.041 ( 3.479 3.361 -7.490) 8.916 22.183 ( -0.843 2.142 -6.874) 7.249 22.193 ( 2.393 -0.459 -7.206) 7.606 22.364 ( -3.059 -3.050 -6.442) 7.756 ======================= Grid point 32 (11/30) ======================= q-point: (-0.50 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -14.593 15.338 8.050) 22.649 1.336 ( 13.867 9.367 12.520) 20.899 1.393 ( 13.899 15.227 11.757) 23.734 1.419 ( -10.162 12.728 13.408) 21.096 1.877 ( -8.577 -12.707 1.864) 15.443 1.915 ( 4.967 -14.103 7.128) 16.565 1.991 ( -13.218 -13.081 7.368) 20.003 2.065 ( 12.016 -13.898 5.557) 19.194 2.265 ( -1.187 3.672 1.517) 4.146 2.304 ( 9.307 3.544 5.006) 11.146 2.322 ( -4.472 7.035 7.118) 10.961 2.372 ( 14.647 7.743 10.561) 19.648 2.389 ( -2.892 2.972 4.572) 6.172 2.468 ( -13.637 5.368 5.915) 15.804 2.559 ( 3.331 1.123 6.993) 7.827 2.642 ( -8.118 0.040 4.148) 9.117 2.837 ( 2.917 2.607 -1.443) 4.170 2.848 ( 1.269 -2.660 0.022) 2.947 2.893 ( -0.354 -5.190 1.218) 5.343 2.956 ( 0.656 2.896 -4.267) 5.199 2.980 ( -2.590 5.870 -1.703) 6.639 3.010 ( 3.211 -1.205 3.204) 4.693 3.140 ( 0.902 2.209 -4.385) 4.992 3.160 ( -2.918 -4.128 -3.197) 5.981 3.172 ( 0.098 -2.338 -2.128) 3.163 3.263 ( 3.879 2.133 -4.059) 6.006 3.331 ( -4.508 -3.032 -2.170) 5.850 3.382 ( -4.030 -0.890 -0.544) 4.163 3.412 ( 5.786 -4.762 -2.696) 7.964 3.451 ( -1.366 -2.870 -0.305) 3.193 3.490 ( 0.501 -2.113 -1.787) 2.812 3.505 ( 2.405 -2.971 -1.661) 4.167 3.558 ( -6.577 -7.883 1.924) 10.445 3.609 ( 7.698 -10.048 1.356) 12.730 3.638 ( -1.615 3.827 -5.532) 6.917 3.674 ( 1.506 0.302 -1.377) 2.062 3.722 ( 0.088 -2.489 2.632) 3.623 3.791 ( -0.878 -0.313 -0.549) 1.082 3.861 ( -2.904 -0.804 1.019) 3.181 3.905 ( 2.097 -0.915 -1.813) 2.919 4.001 ( -1.488 2.035 -0.396) 2.552 4.045 ( -0.025 -0.856 -0.804) 1.174 4.132 ( -0.011 1.932 0.482) 1.991 4.156 ( 1.084 0.253 -2.817) 3.029 4.284 ( -2.455 1.431 -5.594) 6.274 4.317 ( 1.518 -1.432 -5.207) 5.609 4.466 ( 1.468 2.536 -4.668) 5.512 4.501 ( -1.639 2.976 -2.705) 4.342 4.602 ( 2.643 2.827 -4.078) 5.622 4.612 ( 0.170 4.479 -0.932) 4.578 4.737 ( -2.810 0.240 3.796) 4.729 4.764 ( -0.299 0.641 1.558) 1.711 4.802 ( -1.323 2.753 4.437) 5.387 4.859 ( 3.050 0.325 4.973) 5.843 4.885 ( 0.270 -1.807 -2.875) 3.406 5.014 ( -1.251 -0.466 1.433) 1.959 5.039 ( 0.519 -3.451 3.266) 4.779 5.102 ( -0.700 -1.534 10.892) 11.021 5.217 ( 2.281 0.452 4.701) 5.244 5.258 ( -2.365 -1.863 6.679) 7.326 5.355 ( 0.663 0.136 1.523) 1.666 5.441 ( -0.192 3.624 0.709) 3.697 5.596 ( -1.327 2.462 -4.546) 5.338 5.631 ( 0.676 1.902 0.295) 2.040 5.695 ( 1.931 3.765 0.406) 4.250 5.730 ( -1.570 2.608 1.139) 3.250 5.826 ( -0.191 -2.536 -0.888) 2.694 5.838 ( 1.024 -2.023 0.148) 2.272 5.919 ( -0.943 1.447 4.458) 4.781 5.953 ( 0.014 -0.107 4.341) 4.342 6.164 ( 0.187 -1.079 -3.335) 3.510 6.203 ( -0.071 0.611 -0.153) 0.634 6.988 ( -0.108 -2.866 -4.126) 5.025 7.075 ( 0.035 -1.576 -1.350) 2.075 7.095 ( -0.201 -4.004 0.519) 4.043 7.191 ( 0.236 -0.231 4.781) 4.792 7.783 ( 0.245 2.989 -0.051) 2.999 7.828 ( -0.288 1.040 0.311) 1.124 7.936 ( -0.298 -2.297 -1.693) 2.869 7.959 ( 0.607 0.304 -1.340) 1.502 8.128 ( -1.710 0.329 -1.296) 2.171 8.164 ( -0.029 -3.223 0.630) 3.284 8.210 ( 0.908 1.567 -2.946) 3.458 8.323 ( -0.251 5.525 -0.747) 5.580 8.394 ( 1.963 1.438 2.250) 3.314 8.440 ( 3.089 3.044 3.447) 5.540 8.445 ( -3.771 1.827 2.498) 4.878 8.489 ( -0.228 2.033 4.267) 4.732 8.638 ( -2.975 0.566 -0.432) 3.059 8.668 ( 3.209 0.323 -1.297) 3.476 8.872 ( -1.369 -5.485 -5.610) 7.964 9.046 ( -0.521 1.816 1.347) 2.321 9.088 ( 3.114 -0.070 -1.037) 3.282 9.133 ( -0.917 1.019 -1.466) 2.007 9.381 ( -3.731 -1.782 -2.728) 4.953 9.410 ( 3.840 -3.289 -1.657) 5.321 9.542 ( 0.577 0.826 -1.597) 1.889 9.606 ( -3.538 -2.163 0.585) 4.188 9.637 ( 2.316 -0.976 -1.456) 2.904 9.691 ( -0.619 -3.841 2.837) 4.815 9.792 ( -0.181 -0.465 -1.380) 1.468 9.827 ( -1.324 1.715 -2.715) 3.473 9.892 ( 2.982 -2.294 -0.505) 3.797 9.946 ( 0.213 -4.983 -1.614) 5.242 10.001 ( 1.153 0.477 3.868) 4.065 10.097 ( 0.677 -6.539 3.798) 7.592 10.146 ( -5.828 -3.996 1.735) 7.277 10.157 ( 0.770 0.736 12.776) 12.820 10.255 ( 1.999 -1.814 8.498) 8.916 10.465 ( 1.887 6.886 7.584) 10.416 10.506 ( -0.632 3.417 12.578) 13.049 10.557 ( 2.160 1.455 2.081) 3.334 10.580 ( -2.147 0.525 5.071) 5.532 10.691 ( -1.624 5.743 4.460) 7.450 10.710 ( -0.968 -1.969 12.986) 13.170 10.820 ( 2.510 3.533 4.419) 6.189 10.841 ( -0.707 2.248 -1.114) 2.607 10.870 ( 0.902 1.956 1.552) 2.655 10.963 ( -0.187 1.662 0.825) 1.865 11.057 ( -2.612 1.671 4.212) 5.230 11.133 ( 2.376 0.219 0.061) 2.387 11.139 ( -0.220 6.041 2.042) 6.380 11.158 ( -1.300 3.295 1.746) 3.949 11.252 ( 3.521 1.124 0.980) 3.824 11.319 ( -5.232 -1.329 3.812) 6.608 11.409 ( 4.539 0.293 3.592) 5.796 11.485 ( -4.448 -5.849 0.274) 7.353 11.528 ( 1.998 -5.926 2.732) 6.825 11.687 ( 5.383 -3.178 -0.487) 6.270 11.794 ( -2.646 0.752 2.544) 3.747 11.806 ( -0.300 0.053 2.251) 2.271 11.824 ( -3.390 -2.689 1.667) 4.637 11.969 ( 1.942 -10.337 -0.523) 10.531 12.122 ( 1.237 5.397 -5.869) 8.069 12.142 ( -1.212 2.746 -2.605) 3.974 12.228 ( 0.319 -1.997 7.630) 7.893 12.336 ( -0.719 0.410 -0.977) 1.280 12.395 ( 0.784 -4.112 -1.221) 4.361 12.530 ( -0.699 4.960 -2.431) 5.568 12.576 ( 0.434 1.451 -2.144) 2.625 12.644 ( -2.973 -1.692 -1.146) 3.608 12.651 ( 3.312 2.612 0.366) 4.234 12.804 ( -2.145 4.352 -6.959) 8.483 12.979 ( 3.158 6.673 0.073) 7.383 13.124 ( -3.476 5.168 -3.926) 7.362 13.243 ( 5.402 1.652 -3.880) 6.853 13.317 ( -0.254 1.102 0.397) 1.199 13.355 ( -7.082 1.061 -1.117) 7.248 13.477 ( 1.926 -4.520 -1.108) 5.037 13.526 ( 1.451 -2.920 -0.208) 3.267 13.659 ( -0.137 4.711 -1.810) 5.049 13.762 ( 1.005 6.671 3.515) 7.607 14.017 ( -6.176 -7.198 -4.880) 10.666 14.077 ( 4.710 -5.939 -3.464) 8.334 14.259 ( -0.559 2.009 -11.819) 12.002 14.334 ( 1.179 1.835 -5.655) 6.061 14.398 ( 4.092 -5.733 -2.415) 7.446 14.440 ( -6.294 -1.541 0.625) 6.510 14.542 ( 3.652 -4.174 -9.677) 11.154 14.682 ( -1.602 -3.296 -1.833) 4.097 14.817 ( -1.045 4.959 -9.025) 10.351 14.848 ( 1.010 2.213 -5.275) 5.809 15.073 ( 0.417 -5.870 -12.942) 14.217 15.190 ( -0.244 -2.173 -10.672) 10.894 15.407 ( 0.635 2.565 0.640) 2.719 15.443 ( -1.465 0.839 3.192) 3.611 15.503 ( 1.278 -4.744 2.160) 5.367 15.556 ( -0.184 3.482 -0.499) 3.522 15.601 ( -0.400 1.408 0.406) 1.519 15.727 ( 0.143 0.226 5.568) 5.574 16.147 ( -0.185 -0.218 -12.647) 12.650 16.170 ( 0.140 0.574 -11.438) 11.454 16.624 ( 1.352 1.271 7.738) 7.957 16.638 ( -1.505 1.995 10.291) 10.590 16.927 ( 3.704 -2.024 6.146) 7.455 16.945 ( -3.609 -3.048 6.723) 8.216 17.096 ( -3.399 2.912 7.315) 8.576 17.121 ( 3.948 1.875 8.077) 9.183 17.244 ( -0.436 -3.362 8.013) 8.701 17.306 ( 0.005 -2.287 8.787) 9.080 18.131 ( 2.706 -1.832 -4.521) 5.579 18.162 ( -3.594 -2.911 -4.435) 6.408 18.451 ( -0.748 -6.618 -7.923) 10.351 18.462 ( 1.480 -9.897 -5.502) 11.419 18.926 ( 0.278 10.912 -8.885) 14.075 19.058 ( -1.973 9.086 -6.855) 11.551 19.134 ( 2.536 -0.495 -4.040) 4.796 19.239 ( -1.005 6.218 -10.541) 12.280 19.610 ( 1.474 2.124 20.535) 20.697 19.623 ( -1.122 4.062 9.655) 10.535 19.784 ( -0.272 -0.092 0.792) 0.842 19.826 ( 0.167 2.693 -1.214) 2.959 19.856 ( -0.650 -3.053 1.691) 3.551 19.929 ( 0.112 1.291 2.055) 2.430 19.976 ( -0.336 -1.488 5.508) 5.715 19.996 ( 1.325 -1.992 6.240) 6.683 21.004 ( -2.140 0.616 -3.514) 4.160 21.036 ( 1.204 -0.320 -3.707) 3.911 21.296 ( 1.059 -5.848 -8.486) 10.361 21.418 ( -0.569 -1.066 -4.681) 4.834 22.118 ( -2.633 3.777 -7.282) 8.616 22.122 ( 2.764 3.699 -7.011) 8.395 22.282 ( -3.644 -2.774 -6.750) 8.157 22.284 ( 3.522 -2.785 -6.578) 7.964 ======================= Grid point 39 (12/30) ======================= q-point: (-0.50 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 0.000 0.000 8.038) 8.038 1.535 ( 0.000 0.000 8.857) 8.857 1.638 ( -0.000 -0.000 7.365) 7.365 1.638 ( 0.000 -0.000 7.365) 7.365 1.680 ( 0.000 -0.000 8.343) 8.343 1.680 ( 0.000 0.000 8.343) 8.343 1.748 ( 0.000 0.000 7.452) 7.452 1.783 ( 0.000 0.000 9.723) 9.723 2.305 ( 0.000 0.000 1.971) 1.971 2.305 ( 0.000 0.000 1.971) 1.971 2.383 ( 0.000 0.000 -4.252) 4.252 2.434 ( 0.000 0.000 6.043) 6.043 2.582 ( 0.000 0.000 8.147) 8.147 2.626 ( 0.000 0.000 1.739) 1.739 2.668 ( 0.000 -0.000 6.935) 6.935 2.668 ( 0.000 0.000 6.935) 6.935 2.721 ( 0.000 0.000 7.718) 7.718 2.757 ( -0.000 0.000 11.104) 11.104 2.879 ( 0.000 -0.000 2.771) 2.771 2.879 ( 0.000 0.000 2.771) 2.771 3.035 ( -0.000 -0.000 -6.075) 6.075 3.042 ( 0.000 -0.000 -7.177) 7.177 3.042 ( 0.000 0.000 -7.177) 7.177 3.096 ( -0.000 0.000 -1.655) 1.655 3.241 ( 0.000 0.000 -6.887) 6.887 3.261 ( 0.000 0.000 -1.826) 1.826 3.302 ( -0.000 -0.000 0.970) 0.970 3.302 ( -0.000 0.000 0.970) 0.970 3.420 ( -0.000 0.000 1.750) 1.750 3.420 ( 0.000 0.000 1.750) 1.750 3.426 ( 0.000 -0.000 -1.023) 1.023 3.438 ( -0.000 -0.000 1.286) 1.286 3.515 ( 0.000 0.000 -2.437) 2.437 3.515 ( 0.000 0.000 -2.437) 2.437 3.661 ( 0.000 0.000 -3.846) 3.846 3.715 ( 0.000 0.000 -1.147) 1.147 3.744 ( 0.000 0.000 5.175) 5.175 3.807 ( -0.000 -0.000 -2.748) 2.748 3.807 ( 0.000 0.000 -2.748) 2.748 3.870 ( 0.000 -0.000 1.871) 1.871 4.028 ( 0.000 0.000 0.194) 0.194 4.028 ( 0.000 0.000 0.194) 0.194 4.156 ( 0.000 0.000 -9.142) 9.142 4.180 ( 0.000 0.000 -1.285) 1.285 4.296 ( 0.000 0.000 -5.450) 5.450 4.296 ( 0.000 0.000 -5.450) 5.450 4.518 ( 0.000 0.000 -2.584) 2.584 4.539 ( 0.000 0.000 -2.150) 2.150 4.614 ( -0.000 0.000 -3.170) 3.170 4.614 ( 0.000 0.000 -3.170) 3.170 4.751 ( 0.000 0.000 5.776) 5.776 4.781 ( 0.000 0.000 4.941) 4.941 4.832 ( 0.000 -0.000 1.091) 1.091 4.832 ( 0.000 0.000 1.091) 1.091 4.867 ( -0.000 -0.000 -2.821) 2.821 5.025 ( 0.000 0.000 2.583) 2.583 5.025 ( 0.000 0.000 2.583) 2.583 5.084 ( 0.000 0.000 11.915) 11.915 5.237 ( 0.000 0.000 5.677) 5.677 5.237 ( 0.000 0.000 5.677) 5.677 5.359 ( 0.000 0.000 0.336) 0.336 5.478 ( 0.000 0.000 2.483) 2.483 5.628 ( 0.000 0.000 -4.756) 4.756 5.654 ( 0.000 0.000 -0.911) 0.911 5.731 ( 0.000 -0.000 -0.637) 0.637 5.731 ( 0.000 0.000 -0.637) 0.637 5.792 ( 0.000 0.000 -1.065) 1.065 5.859 ( 0.000 0.000 1.815) 1.815 5.936 ( 0.000 0.000 5.121) 5.121 5.936 ( 0.000 0.000 5.121) 5.121 6.151 ( 0.000 0.000 -3.373) 3.373 6.209 ( 0.000 0.000 1.368) 1.368 6.962 ( 0.000 0.000 -4.819) 4.819 7.048 ( 0.000 0.000 0.524) 0.524 7.048 ( 0.000 0.000 0.524) 0.524 7.186 ( 0.000 0.000 5.894) 5.894 7.827 ( 0.000 0.000 -0.235) 0.235 7.827 ( 0.000 0.000 -0.235) 0.235 7.906 ( 0.000 0.000 -1.930) 1.930 7.978 ( 0.000 0.000 -1.048) 1.048 8.124 ( 0.000 0.000 1.568) 1.568 8.124 ( 0.000 0.000 1.568) 1.568 8.227 ( 0.000 0.000 -7.035) 7.035 8.394 ( -0.000 0.000 1.188) 1.188 8.451 ( -0.000 -0.000 2.320) 2.320 8.457 ( 0.000 0.000 0.311) 0.311 8.457 ( 0.000 0.000 0.311) 0.311 8.517 ( -0.000 -0.000 6.367) 6.367 8.650 ( 0.000 0.000 -0.218) 0.218 8.650 ( 0.000 0.000 -0.218) 0.218 8.810 ( 0.000 0.000 -7.317) 7.317 9.063 ( 0.000 0.000 1.232) 1.232 9.099 ( 0.000 0.000 3.078) 3.078 9.153 ( 0.000 0.000 0.627) 0.627 9.355 ( 0.000 0.000 -3.300) 3.300 9.355 ( 0.000 0.000 -3.300) 3.300 9.596 ( 0.000 -0.000 -3.708) 3.708 9.605 ( 0.000 0.000 -4.103) 4.103 9.615 ( -0.000 -0.000 2.136) 2.136 9.615 ( -0.000 0.000 2.136) 2.136 9.791 ( -0.000 0.000 -2.647) 2.647 9.834 ( 0.000 0.000 0.752) 0.752 9.834 ( 0.000 0.000 0.752) 0.752 9.893 ( 0.000 0.000 -0.238) 0.238 10.041 ( 0.000 -0.000 0.489) 0.489 10.041 ( 0.000 0.000 0.489) 0.489 10.065 ( 0.000 0.000 -3.469) 3.469 10.160 ( 0.000 0.000 17.271) 17.271 10.240 ( 0.000 0.000 11.900) 11.900 10.560 ( 0.000 -0.000 5.869) 5.869 10.561 ( 0.000 -0.000 1.494) 1.494 10.561 ( 0.000 0.000 1.494) 1.494 10.572 ( -0.000 0.000 11.670) 11.670 10.661 ( 0.000 0.000 23.621) 23.621 10.840 ( -0.000 0.000 1.803) 1.803 10.840 ( -0.000 0.000 1.803) 1.803 10.861 ( 0.000 0.000 4.644) 4.644 10.876 ( 0.000 -0.000 2.512) 2.512 10.994 ( 0.000 0.000 0.540) 0.540 10.994 ( 0.000 0.000 0.540) 0.540 11.180 ( 0.000 0.000 0.157) 0.157 11.180 ( 0.000 0.000 0.157) 0.157 11.213 ( 0.000 0.000 5.322) 5.322 11.282 ( 0.000 -0.000 6.124) 6.124 11.354 ( -0.000 0.000 2.077) 2.077 11.406 ( -0.000 -0.000 0.242) 0.242 11.406 ( 0.000 0.000 0.242) 0.242 11.422 ( 0.000 0.000 3.518) 3.518 11.737 ( -0.000 0.000 1.172) 1.172 11.737 ( 0.000 0.000 1.172) 1.172 11.764 ( 0.000 -0.000 -6.302) 6.302 11.839 ( 0.000 0.000 2.537) 2.537 11.839 ( 0.000 0.000 2.537) 2.537 12.187 ( -0.000 0.000 -5.346) 5.346 12.187 ( 0.000 0.000 -5.346) 5.346 12.196 ( 0.000 0.000 10.928) 10.928 12.337 ( 0.000 0.000 -1.771) 1.771 12.342 ( 0.000 0.000 0.703) 0.703 12.594 ( -0.000 -0.000 -4.261) 4.261 12.594 ( -0.000 0.000 -4.261) 4.261 12.602 ( 0.000 0.000 -0.679) 0.679 12.674 ( 0.000 0.000 1.684) 1.684 12.860 ( 0.000 0.000 -6.018) 6.018 13.045 ( 0.000 0.000 4.448) 4.448 13.228 ( 0.000 0.000 -0.348) 0.348 13.228 ( 0.000 0.000 -0.348) 0.348 13.366 ( -0.000 0.000 -6.595) 6.595 13.388 ( 0.000 0.000 -2.912) 2.912 13.447 ( 0.000 0.000 -2.519) 2.519 13.447 ( 0.000 0.000 -2.519) 2.519 13.769 ( 0.000 0.000 -9.986) 9.986 13.868 ( 0.000 -0.000 1.740) 1.740 13.868 ( 0.000 0.000 1.740) 1.740 13.959 ( 0.000 0.000 0.273) 0.273 14.316 ( -0.000 -0.000 -2.092) 2.092 14.316 ( -0.000 0.000 -2.092) 2.092 14.318 ( 0.000 0.000 -22.082) 22.082 14.477 ( 0.000 0.000 -2.843) 2.843 14.477 ( 0.000 0.000 -2.843) 2.843 14.634 ( 0.000 0.000 -1.709) 1.709 14.869 ( -0.000 0.000 -4.322) 4.322 14.869 ( 0.000 0.000 -4.322) 4.322 15.009 ( 0.000 0.000 -14.823) 14.823 15.163 ( 0.000 0.000 -10.487) 10.487 15.439 ( 0.000 0.000 5.724) 5.724 15.445 ( -0.000 -0.000 1.808) 1.808 15.445 ( 0.000 0.000 1.808) 1.808 15.622 ( 0.000 0.000 -2.245) 2.245 15.622 ( 0.000 0.000 -2.245) 2.245 15.709 ( 0.000 0.000 8.500) 8.500 16.144 ( 0.000 0.000 -13.361) 13.361 16.175 ( 0.000 0.000 -11.535) 11.535 16.639 ( 0.000 0.000 7.750) 7.750 16.665 ( 0.000 0.000 11.739) 11.739 16.905 ( 0.000 0.000 5.229) 5.229 16.905 ( 0.000 0.000 5.229) 5.229 17.146 ( 0.000 -0.000 7.529) 7.529 17.146 ( 0.000 0.000 7.529) 7.529 17.199 ( -0.000 0.000 8.173) 8.173 17.261 ( 0.000 0.000 8.436) 8.436 18.121 ( 0.000 0.000 -3.345) 3.345 18.121 ( 0.000 0.000 -3.345) 3.345 18.367 ( 0.000 0.000 -5.264) 5.264 18.385 ( 0.000 0.000 -7.442) 7.442 19.040 ( 0.000 0.000 -5.470) 5.470 19.128 ( 0.000 0.000 -3.785) 3.785 19.128 ( 0.000 0.000 -3.785) 3.785 19.320 ( 0.000 0.000 -13.204) 13.204 19.640 ( 0.000 0.000 24.123) 24.123 19.727 ( -0.000 0.000 8.185) 8.185 19.779 ( 0.000 -0.000 -1.253) 1.253 19.779 ( 0.000 0.000 -1.253) 1.253 19.869 ( 0.000 0.000 -5.494) 5.494 19.950 ( -0.000 0.000 0.244) 0.244 19.954 ( 0.000 0.000 5.640) 5.640 19.954 ( 0.000 0.000 5.640) 5.640 21.028 ( 0.000 0.000 -3.519) 3.519 21.028 ( 0.000 0.000 -3.519) 3.519 21.221 ( -0.000 0.000 -8.269) 8.269 21.399 ( 0.000 0.000 -2.452) 2.452 22.199 ( -0.000 -0.000 -6.363) 6.363 22.199 ( 0.000 0.000 -6.363) 6.363 22.216 ( -0.000 0.000 -7.292) 7.292 22.217 ( 0.000 -0.000 -7.255) 7.255 ======================= Grid point 50 (13/30) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -0.000 0.000 26.620) 26.620 1.033 ( 0.000 0.000 26.620) 26.620 1.957 ( 0.000 -0.000 13.848) 13.848 1.982 ( 0.000 0.000 10.043) 10.043 1.982 ( -0.000 0.000 10.043) 10.043 1.997 ( 0.000 0.000 5.094) 5.094 2.020 ( 0.000 0.000 21.088) 21.088 2.273 ( 0.000 0.000 5.388) 5.388 2.273 ( -0.000 -0.000 5.388) 5.388 2.318 ( 0.000 0.000 10.558) 10.558 2.344 ( 0.000 -0.000 3.874) 3.874 2.435 ( 0.000 0.000 16.823) 16.823 2.562 ( 0.000 0.000 -4.700) 4.700 2.562 ( 0.000 -0.000 -4.700) 4.700 2.690 ( 0.000 0.000 10.389) 10.389 2.812 ( 0.000 0.000 -5.520) 5.520 2.812 ( 0.000 0.000 -5.520) 5.520 2.982 ( -0.000 0.000 1.514) 1.514 3.006 ( 0.000 0.000 -1.938) 1.938 3.052 ( 0.000 0.000 -1.113) 1.113 3.052 ( 0.000 0.000 -1.113) 1.113 3.058 ( 0.000 0.000 -2.075) 2.075 3.088 ( 0.000 0.000 3.940) 3.940 3.109 ( 0.000 0.000 0.620) 0.620 3.192 ( 0.000 0.000 -6.060) 6.060 3.192 ( -0.000 0.000 -6.060) 6.060 3.290 ( 0.000 0.000 -2.325) 2.325 3.292 ( 0.000 0.000 -2.776) 2.776 3.292 ( 0.000 0.000 -2.776) 2.776 3.460 ( 0.000 -0.000 1.125) 1.125 3.461 ( 0.000 -0.000 -8.233) 8.233 3.461 ( 0.000 0.000 -8.233) 8.233 3.474 ( 0.000 0.000 -6.144) 6.144 3.620 ( 0.000 0.000 -7.804) 7.804 3.620 ( -0.000 0.000 -7.804) 7.804 3.647 ( 0.000 0.000 7.319) 7.319 3.718 ( 0.000 0.000 -11.475) 11.475 3.762 ( 0.000 0.000 -2.267) 2.267 3.882 ( 0.000 0.000 -1.476) 1.476 3.882 ( 0.000 0.000 -1.476) 1.476 4.041 ( 0.000 0.000 3.524) 3.524 4.098 ( -0.000 -0.000 8.601) 8.601 4.098 ( 0.000 0.000 8.601) 8.601 4.279 ( 0.000 -0.000 4.768) 4.768 4.299 ( 0.000 0.000 -9.534) 9.534 4.323 ( 0.000 0.000 6.884) 6.884 4.323 ( 0.000 0.000 6.884) 6.884 4.498 ( 0.000 0.000 5.832) 5.832 4.538 ( 0.000 0.000 -9.899) 9.899 4.596 ( 0.000 0.000 3.599) 3.599 4.596 ( 0.000 -0.000 3.599) 3.599 4.872 ( 0.000 0.000 -1.571) 1.571 4.893 ( 0.000 0.000 -3.310) 3.310 4.958 ( 0.000 0.000 4.055) 4.055 4.958 ( -0.000 0.000 4.055) 4.055 5.069 ( -0.000 0.000 1.912) 1.912 5.117 ( 0.000 0.000 5.421) 5.421 5.243 ( 0.000 0.000 7.629) 7.629 5.271 ( 0.000 0.000 1.948) 1.948 5.271 ( 0.000 0.000 1.948) 1.948 5.357 ( 0.000 0.000 1.934) 1.934 5.391 ( 0.000 0.000 0.508) 0.508 5.555 ( 0.000 0.000 7.316) 7.316 5.555 ( 0.000 -0.000 7.316) 7.316 5.692 ( -0.000 0.000 -1.481) 1.481 5.701 ( 0.000 -0.000 3.221) 3.221 5.868 ( -0.000 0.000 -0.275) 0.275 5.937 ( -0.000 0.000 1.793) 1.793 5.937 ( -0.000 0.000 1.793) 1.793 6.040 ( 0.000 0.000 0.583) 0.583 6.155 ( 0.000 0.000 1.290) 1.290 6.166 ( 0.000 0.000 -1.666) 1.666 6.990 ( 0.000 0.000 -0.213) 0.213 6.990 ( 0.000 0.000 -0.213) 0.213 7.165 ( 0.000 0.000 -2.570) 2.570 7.300 ( -0.000 0.000 3.051) 3.051 7.747 ( -0.000 0.000 0.180) 0.180 7.747 ( 0.000 0.000 0.180) 0.180 7.781 ( 0.000 0.000 -3.658) 3.658 8.029 ( -0.000 0.000 0.583) 0.583 8.121 ( -0.000 0.000 0.176) 0.176 8.122 ( 0.000 0.000 -1.415) 1.415 8.122 ( 0.000 0.000 -1.415) 1.415 8.301 ( 0.000 0.000 -2.498) 2.498 8.403 ( -0.000 0.000 1.754) 1.754 8.403 ( 0.000 0.000 1.754) 1.754 8.455 ( 0.000 0.000 -1.586) 1.586 8.577 ( -0.000 0.000 -7.785) 7.785 8.673 ( -0.000 0.000 7.186) 7.186 8.767 ( 0.000 0.000 -5.075) 5.075 8.767 ( 0.000 0.000 -5.075) 5.075 8.980 ( 0.000 0.000 3.795) 3.795 8.980 ( -0.000 0.000 3.795) 3.795 9.069 ( 0.000 0.000 -0.278) 0.278 9.326 ( 0.000 0.000 -6.887) 6.887 9.433 ( 0.000 0.000 -3.221) 3.221 9.433 ( -0.000 0.000 -3.221) 3.221 9.443 ( 0.000 -0.000 -10.826) 10.826 9.720 ( 0.000 0.000 -1.465) 1.465 9.720 ( 0.000 0.000 -1.465) 1.465 9.793 ( 0.000 0.000 4.331) 4.331 9.878 ( 0.000 0.000 4.010) 4.010 10.028 ( -0.000 0.000 5.460) 5.460 10.106 ( 0.000 0.000 3.382) 3.382 10.106 ( 0.000 -0.000 3.382) 3.382 10.357 ( 0.000 -0.000 3.032) 3.032 10.357 ( -0.000 0.000 3.032) 3.032 10.385 ( 0.000 0.000 2.511) 2.511 10.386 ( 0.000 0.000 8.139) 8.139 10.467 ( -0.000 0.000 21.440) 21.440 10.558 ( 0.000 0.000 3.284) 3.284 10.579 ( 0.000 0.000 7.360) 7.360 10.579 ( 0.000 -0.000 7.360) 7.360 10.836 ( 0.000 0.000 -5.735) 5.735 10.845 ( 0.000 0.000 7.996) 7.996 10.847 ( 0.000 -0.000 2.090) 2.090 10.847 ( 0.000 -0.000 2.090) 2.090 10.934 ( 0.000 -0.000 6.527) 6.527 11.003 ( -0.000 0.000 2.648) 2.648 11.003 ( 0.000 0.000 2.648) 2.648 11.191 ( 0.000 -0.000 11.820) 11.820 11.267 ( 0.000 -0.000 5.590) 5.590 11.267 ( -0.000 0.000 5.590) 5.590 11.272 ( 0.000 0.000 -10.901) 10.901 11.297 ( 0.000 0.000 24.285) 24.285 11.564 ( -0.000 0.000 -2.411) 2.411 11.615 ( 0.000 0.000 7.166) 7.166 11.623 ( 0.000 0.000 0.145) 0.145 11.623 ( 0.000 0.000 0.145) 0.145 11.880 ( -0.000 0.000 3.886) 3.886 11.880 ( 0.000 0.000 3.886) 3.886 11.906 ( 0.000 0.000 20.326) 20.326 12.055 ( 0.000 0.000 1.991) 1.991 12.055 ( 0.000 0.000 1.991) 1.991 12.294 ( 0.000 0.000 3.392) 3.392 12.294 ( 0.000 0.000 3.392) 3.392 12.325 ( 0.000 0.000 3.890) 3.890 12.368 ( 0.000 0.000 2.997) 2.997 12.481 ( -0.000 0.000 0.180) 0.180 12.481 ( 0.000 0.000 0.180) 0.180 12.493 ( 0.000 0.000 -4.033) 4.033 12.694 ( 0.000 0.000 -13.301) 13.301 12.699 ( 0.000 0.000 5.000) 5.000 12.699 ( 0.000 0.000 5.000) 5.000 12.963 ( -0.000 0.000 1.175) 1.175 13.028 ( -0.000 -0.000 -3.178) 3.178 13.400 ( -0.000 0.000 -6.321) 6.321 13.400 ( 0.000 0.000 -6.321) 6.321 13.567 ( 0.000 0.000 0.276) 0.276 13.629 ( -0.000 0.000 -4.258) 4.258 13.629 ( 0.000 -0.000 -4.258) 4.258 13.633 ( 0.000 0.000 1.034) 1.034 13.943 ( -0.000 0.000 -0.180) 0.180 14.055 ( 0.000 0.000 -4.554) 4.554 14.169 ( -0.000 0.000 -14.579) 14.579 14.169 ( 0.000 0.000 -14.579) 14.579 14.255 ( 0.000 0.000 -0.505) 0.505 14.305 ( 0.000 0.000 1.343) 1.343 14.378 ( 0.000 0.000 -4.819) 4.819 14.703 ( 0.000 0.000 -13.639) 13.639 14.703 ( 0.000 0.000 -13.639) 13.639 14.705 ( 0.000 0.000 -5.277) 5.277 15.051 ( 0.000 0.000 9.177) 9.177 15.159 ( 0.000 0.000 -8.024) 8.024 15.159 ( 0.000 0.000 -8.024) 8.024 15.423 ( 0.000 -0.000 2.875) 2.875 15.540 ( 0.000 -0.000 4.113) 4.113 15.572 ( 0.000 0.000 -2.853) 2.853 15.813 ( -0.000 0.000 6.976) 6.976 15.813 ( 0.000 0.000 6.976) 6.976 15.838 ( 0.000 0.000 -17.062) 17.062 15.856 ( 0.000 0.000 -10.991) 10.991 16.671 ( 0.000 -0.000 7.377) 7.377 16.961 ( 0.000 -0.000 8.231) 8.231 16.961 ( 0.000 0.000 8.231) 8.231 17.076 ( 0.000 -0.000 13.646) 13.646 17.375 ( 0.000 0.000 8.725) 8.725 17.375 ( -0.000 0.000 8.725) 8.725 17.418 ( 0.000 -0.000 5.100) 5.100 17.672 ( 0.000 0.000 -2.061) 2.061 18.017 ( 0.000 -0.000 -10.581) 10.581 18.308 ( 0.000 -0.000 -10.739) 10.739 18.308 ( 0.000 0.000 -10.739) 10.739 18.342 ( 0.000 0.000 -5.156) 5.156 18.630 ( 0.000 0.000 -11.591) 11.591 18.633 ( 0.000 0.000 -8.797) 8.797 18.633 ( 0.000 0.000 -8.797) 8.797 18.893 ( 0.000 0.000 -5.303) 5.303 19.639 ( 0.000 0.000 -3.225) 3.225 19.769 ( 0.000 0.000 -4.113) 4.113 19.769 ( -0.000 0.000 -4.113) 4.113 19.967 ( -0.000 0.000 -3.696) 3.696 20.026 ( 0.000 0.000 22.717) 22.717 20.074 ( -0.000 0.000 20.614) 20.614 20.074 ( -0.000 0.000 20.614) 20.614 20.712 ( 0.000 0.000 3.218) 3.218 20.919 ( 0.000 0.000 -0.685) 0.685 20.919 ( 0.000 0.000 -0.685) 0.685 21.020 ( 0.000 0.000 -4.804) 4.804 21.381 ( 0.000 0.000 -11.020) 11.020 21.754 ( 0.000 0.000 -13.110) 13.110 21.963 ( 0.000 -0.000 -12.675) 12.675 21.963 ( 0.000 0.000 -12.675) 12.675 22.238 ( 0.000 0.000 -12.801) 12.801 ======================= Grid point 51 (14/30) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 10.191 2.838 23.450) 25.726 1.242 ( 17.590 -1.891 20.742) 27.262 1.721 ( -15.713 -6.236 11.355) 20.364 1.902 ( -7.864 3.285 11.355) 14.198 1.985 ( -0.196 9.372 6.214) 11.247 2.077 ( 3.546 -7.352 9.460) 12.494 2.146 ( 7.054 0.485 10.270) 12.469 2.236 ( 1.765 2.419 6.213) 6.896 2.304 ( 2.963 -5.694 3.772) 7.445 2.382 ( 3.126 4.665 10.999) 12.349 2.421 ( 1.665 -4.823 10.444) 11.624 2.482 ( 7.363 4.368 2.398) 8.890 2.508 ( -0.925 -1.952 7.158) 7.477 2.589 ( 0.185 0.371 6.502) 6.515 2.630 ( -2.228 1.916 4.334) 5.237 2.777 ( -4.084 -5.107 -1.610) 6.735 2.864 ( 1.820 5.295 -2.668) 6.202 2.924 ( -5.368 1.405 -2.016) 5.904 2.937 ( -3.382 2.548 -3.440) 5.456 2.967 ( -3.116 -2.474 -1.064) 4.118 2.997 ( -2.864 -3.212 -0.579) 4.342 3.080 ( -0.444 -1.508 -1.526) 2.191 3.087 ( -0.266 1.484 -2.328) 2.774 3.128 ( -2.858 -3.127 -1.219) 4.408 3.176 ( 1.957 1.654 2.090) 3.307 3.218 ( -2.244 -0.017 -3.583) 4.228 3.264 ( 2.679 0.038 -4.212) 4.992 3.294 ( 2.267 -1.207 -4.793) 5.438 3.361 ( -4.692 2.867 -0.629) 5.534 3.380 ( 0.838 -0.692 -5.164) 5.277 3.439 ( -3.664 0.827 -6.591) 7.586 3.476 ( -4.950 -1.386 -0.409) 5.156 3.542 ( 3.309 0.278 -4.324) 5.451 3.570 ( -3.299 0.925 -3.307) 4.762 3.667 ( 7.380 0.837 -2.271) 7.767 3.692 ( -1.283 1.276 -2.556) 3.132 3.704 ( 0.151 -1.185 -6.545) 6.653 3.761 ( 0.665 2.003 -3.811) 4.356 3.845 ( -1.156 -1.081 -1.180) 1.974 3.862 ( -0.041 -0.070 -2.893) 2.894 3.917 ( 0.071 -0.500 -1.111) 1.220 4.093 ( -3.544 2.295 2.872) 5.106 4.173 ( -0.190 -9.854 5.850) 11.461 4.193 ( 3.117 0.954 7.289) 7.985 4.271 ( -1.804 2.207 -7.110) 7.660 4.347 ( -6.673 -1.776 -2.942) 7.505 4.407 ( 4.215 7.469 6.627) 10.838 4.478 ( -1.399 1.013 4.821) 5.121 4.521 ( 5.213 -4.656 5.668) 8.999 4.548 ( -4.029 -0.393 3.524) 5.367 4.710 ( 4.610 1.570 0.170) 4.873 4.848 ( -2.580 0.137 -2.294) 3.456 4.869 ( -2.111 0.260 -0.124) 2.130 4.918 ( -3.294 -2.077 1.433) 4.149 4.969 ( 1.944 0.885 5.819) 6.199 5.063 ( -0.652 0.826 1.749) 2.041 5.189 ( 5.287 1.934 4.543) 7.234 5.234 ( 0.661 -2.737 5.192) 5.906 5.282 ( 1.500 0.552 0.912) 1.841 5.297 ( 2.160 2.330 4.631) 5.616 5.374 ( 1.278 -3.723 1.565) 4.236 5.417 ( -2.985 -0.120 0.391) 3.013 5.521 ( 3.718 -0.984 2.375) 4.521 5.580 ( 2.101 4.626 6.282) 8.079 5.684 ( -0.990 -1.858 0.847) 2.269 5.794 ( 4.370 -1.752 3.463) 5.844 5.820 ( -4.856 0.729 4.042) 6.360 5.905 ( -1.844 1.761 -0.672) 2.637 5.936 ( 1.507 -1.215 1.023) 2.189 6.075 ( 2.541 0.767 2.442) 3.607 6.118 ( -2.978 -0.637 0.156) 3.049 6.174 ( -0.021 0.088 -0.315) 0.328 6.985 ( -0.143 -0.053 -1.061) 1.072 7.009 ( 0.744 -0.284 -1.153) 1.402 7.161 ( 0.577 1.023 -1.414) 1.838 7.270 ( -2.521 -0.605 3.311) 4.206 7.751 ( 0.450 -1.563 -1.462) 2.187 7.786 ( -0.029 1.540 -2.004) 2.528 7.819 ( 6.171 0.066 -1.696) 6.400 7.996 ( -1.981 -1.403 -0.042) 2.428 8.080 ( -0.899 3.195 -0.761) 3.405 8.128 ( 0.060 -2.605 -1.188) 2.864 8.224 ( 3.191 2.045 -1.004) 3.921 8.256 ( -1.993 -1.483 -3.374) 4.190 8.376 ( -0.826 0.055 2.579) 2.709 8.450 ( 3.969 -1.527 1.946) 4.676 8.476 ( 1.070 1.723 -0.648) 2.129 8.553 ( -1.312 -0.515 -3.937) 4.182 8.622 ( -3.862 0.350 5.875) 7.040 8.710 ( -5.241 0.344 -3.783) 6.473 8.817 ( 3.821 -0.084 -5.579) 6.762 8.967 ( -1.968 0.298 0.404) 2.031 9.018 ( 3.154 -1.554 0.977) 3.650 9.084 ( 0.558 0.557 -0.570) 0.973 9.311 ( 1.092 2.099 -4.548) 5.127 9.417 ( -1.336 -2.343 -7.695) 8.154 9.484 ( 3.668 -2.433 -3.529) 5.642 9.541 ( 7.516 3.293 -1.185) 8.291 9.731 ( 0.231 1.607 0.067) 1.625 9.745 ( 0.748 1.054 -0.902) 1.576 9.774 ( 0.517 -1.821 1.842) 2.641 9.838 ( -2.790 -0.482 0.362) 2.855 9.903 ( -6.566 -0.001 5.316) 8.448 10.065 ( -6.486 -1.982 1.628) 6.974 10.179 ( 0.598 0.356 4.658) 4.710 10.270 ( 1.827 -0.865 2.012) 2.852 10.318 ( -6.360 -3.316 -0.091) 7.173 10.375 ( -0.065 7.802 7.843) 11.063 10.402 ( -1.007 -0.603 13.061) 13.114 10.448 ( -0.416 -0.257 6.474) 6.492 10.524 ( 2.971 -2.193 9.773) 10.447 10.653 ( 4.208 0.724 5.325) 6.825 10.682 ( -0.486 -1.605 2.634) 3.122 10.765 ( -2.834 -0.236 1.752) 3.340 10.807 ( -3.993 1.302 3.986) 5.790 10.860 ( 5.365 1.895 3.648) 6.759 10.888 ( -2.008 1.489 4.450) 5.104 10.974 ( 5.922 -1.622 3.399) 7.018 11.012 ( -0.316 -2.484 5.397) 5.950 11.046 ( 3.940 1.108 0.626) 4.140 11.164 ( -0.367 -0.496 4.182) 4.227 11.181 ( -0.272 0.033 10.645) 10.648 11.294 ( -0.299 0.385 7.039) 7.056 11.305 ( 0.119 -0.976 18.581) 18.607 11.449 ( 7.334 2.203 0.071) 7.658 11.547 ( -2.592 -2.205 5.275) 6.278 11.576 ( -1.620 0.761 5.397) 5.686 11.631 ( 4.241 0.517 4.804) 6.429 11.688 ( 4.362 -1.671 1.493) 4.904 11.833 ( -1.787 1.653 1.042) 2.648 11.865 ( -1.730 -0.730 4.679) 5.041 11.949 ( 0.759 0.389 8.473) 8.516 12.007 ( -3.241 2.060 2.744) 4.720 12.052 ( -2.051 -0.340 2.976) 3.630 12.237 ( -1.368 -7.712 3.201) 8.461 12.312 ( 1.138 5.033 2.646) 5.799 12.357 ( 0.381 0.548 2.734) 2.814 12.415 ( -3.566 0.167 -1.330) 3.810 12.436 ( 1.595 3.877 -1.939) 4.619 12.501 ( 4.890 -2.364 0.174) 5.434 12.530 ( 0.704 -2.982 0.050) 3.064 12.611 ( 0.449 -1.583 -4.605) 4.890 12.694 ( -0.014 6.759 2.850) 7.335 12.840 ( 3.699 -4.151 -1.826) 5.852 12.992 ( -0.814 0.833 -3.807) 3.981 13.036 ( 6.260 -0.116 0.705) 6.301 13.339 ( -5.840 0.190 -5.356) 7.927 13.418 ( -1.228 1.375 -5.437) 5.741 13.460 ( -4.139 -1.934 -1.548) 4.824 13.586 ( -2.987 -3.038 -3.146) 5.296 13.631 ( 1.044 6.576 -1.172) 6.760 13.710 ( 1.934 -3.525 -1.725) 4.375 13.909 ( -0.871 0.218 -2.686) 2.832 14.048 ( 0.050 -1.110 -7.524) 7.605 14.110 ( -4.626 -1.440 -14.255) 15.056 14.144 ( -2.812 3.756 -7.741) 9.052 14.306 ( 4.150 -0.361 -3.042) 5.158 14.365 ( 4.240 -2.412 -2.771) 5.610 14.420 ( 3.342 2.094 -6.587) 7.677 14.624 ( -5.381 -1.107 -6.945) 8.855 14.687 ( -0.913 0.596 -9.596) 9.657 14.732 ( -0.134 0.263 -5.117) 5.126 14.974 ( -2.457 -0.966 -1.445) 3.009 15.102 ( -4.978 1.210 -7.762) 9.300 15.278 ( 7.539 -0.094 -1.995) 7.799 15.444 ( 1.380 -0.659 2.201) 2.680 15.535 ( -1.062 -0.357 2.814) 3.028 15.564 ( -0.525 0.917 -0.351) 1.113 15.743 ( -2.755 -0.029 -2.444) 3.683 15.773 ( -2.414 -0.696 1.356) 2.855 15.899 ( 2.877 2.987 -7.178) 8.290 15.911 ( 2.917 -2.455 -7.462) 8.380 16.702 ( 3.053 -0.067 7.874) 8.446 16.892 ( -5.235 0.531 9.544) 10.899 17.006 ( 4.384 -0.933 8.025) 9.192 17.137 ( 4.286 0.441 11.324) 12.117 17.300 ( -6.411 1.905 7.538) 10.077 17.346 ( -3.097 -1.942 9.068) 9.777 17.428 ( 0.798 -0.422 5.650) 5.722 17.560 ( -7.597 0.403 3.853) 8.528 17.993 ( -0.488 -0.453 -9.336) 9.360 18.155 ( -7.369 1.551 -9.122) 11.829 18.374 ( 4.918 0.273 -11.374) 12.395 18.451 ( 2.573 -1.285 -8.492) 8.965 18.575 ( -0.697 -8.318 -9.134) 12.373 18.617 ( -1.377 9.419 -8.614) 12.838 18.835 ( 12.218 -1.476 -10.717) 16.319 18.966 ( 5.456 0.363 -7.625) 9.383 19.633 ( -0.289 0.014 -3.627) 3.638 19.729 ( -3.675 -0.076 -5.205) 6.372 19.787 ( 1.816 0.164 -3.729) 4.151 19.919 ( -3.915 -0.250 -1.721) 4.284 20.036 ( 0.924 0.212 21.374) 21.395 20.070 ( -0.492 0.073 20.025) 20.031 20.132 ( 5.287 0.011 18.491) 19.232 20.519 ( -13.313 -0.503 10.123) 16.732 20.931 ( 0.910 1.376 -1.660) 2.340 20.952 ( 0.311 -0.383 -3.877) 3.909 21.105 ( 6.703 -0.843 -5.746) 8.868 21.337 ( -4.100 0.236 -10.176) 10.974 21.794 ( 3.614 0.063 -12.943) 13.439 21.940 ( -2.308 -0.266 -12.685) 12.896 22.015 ( 4.661 0.197 -12.672) 13.504 22.206 ( -3.222 -0.011 -12.706) 13.109 ======================= Grid point 52 (15/30) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -15.264 -5.432 17.221) 23.645 1.403 ( 15.264 5.432 17.221) 23.645 1.608 ( -17.661 1.116 15.453) 23.494 1.608 ( 17.661 -1.116 15.453) 23.494 2.078 ( -4.445 -7.916 1.599) 9.218 2.078 ( 4.445 7.916 1.599) 9.218 2.263 ( 2.317 -5.490 3.311) 6.817 2.263 ( -2.317 5.490 3.311) 6.817 2.300 ( -7.805 -5.787 5.781) 11.306 2.300 ( 7.805 5.787 5.781) 11.306 2.510 ( -2.708 -0.814 4.544) 5.352 2.510 ( 2.708 0.814 4.544) 5.352 2.628 ( -2.776 -1.562 8.624) 9.193 2.628 ( 2.776 1.562 8.624) 9.193 2.687 ( -5.955 -1.391 5.900) 8.497 2.687 ( 5.955 1.391 5.900) 8.497 2.842 ( -0.308 -1.917 3.968) 4.417 2.842 ( 0.308 1.917 3.968) 4.417 2.947 ( -1.340 -3.494 3.579) 5.178 2.947 ( 1.340 3.494 3.579) 5.178 2.972 ( -4.033 -4.796 0.707) 6.307 2.972 ( 4.033 4.796 0.707) 6.307 3.071 ( -0.923 -5.305 -1.125) 5.501 3.071 ( 0.923 5.305 -1.125) 5.501 3.172 ( -1.904 -1.555 -1.402) 2.830 3.172 ( 1.904 1.555 -1.402) 2.830 3.306 ( 0.066 -2.890 -4.442) 5.300 3.306 ( -0.066 2.890 -4.442) 5.300 3.350 ( -2.280 -0.270 -6.762) 7.141 3.350 ( 2.280 0.270 -6.762) 7.141 3.409 ( -1.844 -1.163 -6.203) 6.575 3.409 ( 1.844 1.163 -6.203) 6.575 3.561 ( -0.601 -4.381 -3.660) 5.740 3.561 ( 0.601 4.381 -3.660) 5.740 3.674 ( -1.855 -1.574 -6.827) 7.248 3.674 ( 1.855 1.574 -6.827) 7.248 3.801 ( -2.805 -2.202 -0.741) 3.642 3.801 ( 2.805 2.202 -0.741) 3.642 3.852 ( -2.957 -2.173 -3.745) 5.243 3.852 ( 2.957 2.173 -3.745) 5.243 3.984 ( -3.932 -5.935 -2.092) 7.421 3.984 ( 3.932 5.935 -2.092) 7.421 4.204 ( 1.365 -5.772 7.248) 9.365 4.204 ( -1.365 5.772 7.248) 9.365 4.269 ( -1.703 -4.194 -1.571) 4.792 4.269 ( 1.703 4.194 -1.571) 4.792 4.432 ( -0.362 -6.378 2.787) 6.969 4.432 ( 0.362 6.378 2.787) 6.969 4.544 ( -2.549 -3.745 5.188) 6.888 4.544 ( 2.549 3.745 5.188) 6.888 4.792 ( -3.006 -1.140 1.076) 3.390 4.792 ( 3.006 1.140 1.076) 3.390 4.855 ( -1.659 -2.680 0.785) 3.248 4.855 ( 1.659 2.680 0.785) 3.248 5.028 ( -1.504 -2.080 3.387) 4.250 5.028 ( 1.504 2.080 3.387) 4.250 5.253 ( -1.498 -8.518 3.033) 9.165 5.253 ( 1.498 8.518 3.033) 9.165 5.312 ( 0.597 -0.951 4.963) 5.089 5.312 ( -0.597 0.951 4.963) 5.089 5.379 ( -0.242 -2.546 -0.013) 2.558 5.379 ( 0.242 2.546 -0.013) 2.558 5.605 ( 1.655 -4.829 1.927) 5.456 5.605 ( -1.655 4.829 1.927) 5.456 5.695 ( -0.651 -0.495 3.645) 3.736 5.695 ( 0.651 0.495 3.645) 3.736 5.860 ( 1.781 -3.918 -0.200) 4.308 5.860 ( -1.781 3.918 -0.200) 4.308 6.020 ( -4.212 -0.908 4.721) 6.392 6.020 ( 4.212 0.908 4.721) 6.392 6.146 ( -0.618 -3.475 -0.579) 3.577 6.146 ( 0.618 3.475 -0.579) 3.577 6.996 ( -0.147 -3.935 -1.808) 4.333 6.996 ( 0.147 3.935 -1.808) 4.333 7.209 ( -2.161 -4.444 1.579) 5.187 7.209 ( 2.161 4.444 1.579) 5.187 7.769 ( 1.279 -2.992 -1.709) 3.676 7.769 ( -1.279 2.992 -1.709) 3.676 7.942 ( -4.458 -1.127 -2.143) 5.073 7.942 ( 4.458 1.127 -2.143) 5.073 8.087 ( -1.992 -2.235 -2.155) 3.689 8.087 ( 1.992 2.235 -2.155) 3.689 8.241 ( 0.786 -3.498 -0.140) 3.588 8.241 ( -0.786 3.498 -0.140) 3.588 8.435 ( 0.284 -1.788 1.435) 2.310 8.435 ( -0.284 1.788 1.435) 2.310 8.532 ( -3.027 -0.295 2.696) 4.064 8.532 ( 3.027 0.295 2.696) 4.064 8.602 ( -4.292 -0.772 -1.839) 4.733 8.602 ( 4.292 0.772 -1.839) 4.733 8.897 ( -1.713 -6.165 -4.447) 7.792 8.897 ( 1.713 6.165 -4.447) 7.792 9.073 ( 0.172 -0.840 -1.121) 1.412 9.073 ( -0.172 0.840 -1.121) 1.412 9.370 ( -3.433 -2.901 -4.184) 6.141 9.370 ( 3.433 2.901 -4.184) 6.141 9.572 ( -2.441 -0.933 0.878) 2.757 9.572 ( 2.441 0.933 0.878) 2.757 9.749 ( -2.255 -5.736 0.500) 6.184 9.749 ( 2.255 5.736 0.500) 6.184 9.803 ( -3.032 -1.071 1.802) 3.686 9.803 ( 3.032 1.071 1.802) 3.686 9.892 ( -8.086 -1.090 -1.722) 8.339 9.892 ( 8.086 1.090 -1.722) 8.339 10.206 ( 2.414 -2.498 3.584) 4.991 10.206 ( -2.414 2.498 3.584) 4.991 10.351 ( -2.234 -6.590 4.664) 8.377 10.351 ( 2.234 6.590 4.664) 8.377 10.417 ( -1.920 -5.936 7.866) 10.040 10.417 ( 1.920 5.936 7.866) 10.040 10.596 ( 1.083 -1.368 1.477) 2.286 10.596 ( -1.083 1.368 1.477) 2.286 10.711 ( -0.027 -3.108 4.927) 5.825 10.711 ( 0.027 3.108 4.927) 5.825 10.816 ( 3.195 -5.216 5.416) 8.170 10.816 ( -3.195 5.216 5.416) 8.170 10.979 ( -3.820 -1.264 6.755) 7.863 10.979 ( 3.820 1.264 6.755) 7.863 11.075 ( -0.952 -1.325 3.443) 3.810 11.075 ( 0.952 1.325 3.443) 3.810 11.191 ( -2.215 -4.484 7.717) 9.196 11.191 ( 2.215 4.484 7.717) 9.196 11.271 ( -2.275 -1.405 9.269) 9.647 11.271 ( 2.275 1.405 9.269) 9.647 11.510 ( -0.742 -1.005 11.529) 11.597 11.510 ( 0.742 1.005 11.529) 11.597 11.640 ( -5.579 -4.838 3.405) 8.131 11.640 ( 5.579 4.838 3.405) 8.131 11.777 ( 1.368 -4.278 0.064) 4.492 11.777 ( -1.368 4.278 0.064) 4.492 11.907 ( -5.905 0.961 4.599) 7.546 11.907 ( 5.905 -0.961 4.599) 7.546 11.983 ( -2.719 -2.601 1.947) 4.237 11.983 ( 2.719 2.601 1.947) 4.237 12.273 ( 3.854 -8.014 2.478) 9.231 12.273 ( -3.854 8.014 2.478) 9.231 12.366 ( -1.425 -4.433 -0.389) 4.673 12.366 ( 1.425 4.433 -0.389) 4.673 12.474 ( -2.835 -6.651 -1.782) 7.446 12.474 ( 2.835 6.651 -1.782) 7.446 12.630 ( 3.005 -2.805 -1.640) 4.425 12.630 ( -3.005 2.805 -1.640) 4.425 12.756 ( -6.737 -6.941 -0.427) 9.682 12.756 ( 6.737 6.941 -0.427) 9.682 13.086 ( -5.076 -1.546 -1.977) 5.663 13.086 ( 5.076 1.546 -1.977) 5.663 13.287 ( -4.566 -0.107 -3.016) 5.473 13.287 ( 4.566 0.107 -3.016) 5.473 13.511 ( -3.495 -0.149 -4.647) 5.817 13.511 ( 3.495 0.149 -4.647) 5.817 13.679 ( -2.793 -6.993 0.004) 7.530 13.679 ( 2.793 6.993 0.004) 7.530 13.976 ( -5.484 -0.708 -8.837) 10.425 13.976 ( 5.484 0.708 -8.837) 10.425 14.090 ( 1.600 -5.203 -8.756) 10.311 14.090 ( -1.600 5.203 -8.756) 10.311 14.384 ( -1.577 -5.042 -7.815) 9.433 14.384 ( 1.577 5.042 -7.815) 9.433 14.509 ( -5.644 -5.036 -2.983) 8.131 14.509 ( 5.644 5.036 -2.983) 8.131 14.701 ( -0.958 -3.460 -3.224) 4.826 14.701 ( 0.958 3.460 -3.224) 4.826 15.000 ( -0.336 -3.696 -7.212) 8.111 15.000 ( 0.336 3.696 -7.212) 8.111 15.410 ( -4.499 -2.412 -0.635) 5.144 15.410 ( 4.499 2.412 -0.635) 5.144 15.539 ( -0.709 -2.193 2.419) 3.341 15.539 ( 0.709 2.193 2.419) 3.341 15.732 ( -0.007 -5.180 -1.170) 5.310 15.732 ( 0.007 5.180 -1.170) 5.310 15.936 ( -0.483 -2.497 -7.275) 7.707 15.936 ( 0.483 2.497 -7.275) 7.707 16.786 ( -4.171 -0.638 8.981) 9.923 16.786 ( 4.171 0.638 8.981) 9.923 17.124 ( -6.144 0.983 7.816) 9.990 17.124 ( 6.144 -0.983 7.816) 9.990 17.261 ( -4.469 -2.020 9.696) 10.865 17.261 ( 4.469 2.020 9.696) 10.865 17.459 ( -0.295 -2.092 6.061) 6.419 17.459 ( 0.295 2.092 6.061) 6.419 18.034 ( -4.470 1.599 -8.533) 9.764 18.034 ( 4.470 -1.599 -8.533) 9.764 18.450 ( -0.341 -13.853 -10.479) 17.373 18.450 ( 0.341 13.853 -10.479) 17.373 18.587 ( 1.432 -13.693 -8.482) 16.170 18.587 ( -1.432 13.693 -8.482) 16.170 19.006 ( -3.345 0.825 -9.491) 10.097 19.006 ( 3.345 -0.825 -9.491) 10.097 19.653 ( -2.877 -0.057 -5.563) 6.264 19.653 ( 2.877 0.057 -5.563) 6.264 19.840 ( -2.955 -1.035 -2.572) 4.052 19.840 ( 2.955 1.035 -2.572) 4.052 20.055 ( -0.774 -0.406 19.954) 19.973 20.055 ( 0.774 0.406 19.954) 19.973 20.282 ( -9.946 -0.562 16.083) 18.919 20.282 ( 9.946 0.562 16.083) 18.919 20.947 ( -0.536 -1.237 -3.263) 3.531 20.947 ( 0.536 1.237 -3.263) 3.531 21.233 ( -2.764 -3.271 -8.193) 9.245 21.233 ( 2.764 3.271 -8.193) 9.245 21.875 ( -4.014 -0.294 -12.732) 13.353 21.875 ( 4.014 0.294 -12.732) 13.353 22.119 ( -5.259 -0.094 -12.628) 13.680 22.119 ( 5.259 0.094 -12.628) 13.680 ======================= Grid point 56 (16/30) ======================= q-point: ( 0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 15.539 6.335 19.644) 25.835 1.361 ( 9.816 16.268 17.829) 26.055 1.725 ( -12.085 6.610 10.272) 17.182 1.876 ( 5.235 -10.649 7.747) 14.171 1.974 ( 2.683 -6.348 10.541) 12.594 2.033 ( -5.898 -2.880 11.081) 12.879 2.187 ( -2.394 -3.357 3.972) 5.725 2.215 ( 1.617 9.854 5.346) 11.327 2.269 ( -0.717 0.359 3.007) 3.112 2.316 ( -3.825 -5.451 2.273) 7.037 2.468 ( 0.918 -1.368 7.587) 7.764 2.498 ( -0.448 4.932 4.864) 6.941 2.513 ( 2.794 5.082 22.322) 23.063 2.583 ( 2.932 -4.288 4.075) 6.602 2.700 ( 7.354 6.020 4.716) 10.610 2.750 ( -1.853 -0.523 1.239) 2.290 2.868 ( -3.031 -3.122 -2.588) 5.063 2.884 ( -3.349 -1.076 -1.202) 3.717 2.926 ( 1.921 -4.682 -1.806) 5.373 2.951 ( -0.563 -0.113 -2.858) 2.915 3.010 ( -3.950 -3.797 -3.415) 6.456 3.031 ( -1.811 2.366 -1.711) 3.436 3.080 ( -3.216 3.297 -0.668) 4.654 3.108 ( 0.400 -1.351 -2.423) 2.803 3.170 ( 1.971 0.307 -0.176) 2.002 3.223 ( -0.502 -1.746 -2.502) 3.092 3.278 ( 0.692 1.974 -4.749) 5.189 3.316 ( -1.135 -0.716 -0.701) 1.515 3.362 ( 1.303 1.172 -3.893) 4.269 3.399 ( -0.780 -2.501 -7.905) 8.327 3.446 ( -3.695 -2.096 -4.187) 5.964 3.463 ( 0.495 -1.838 -1.382) 2.352 3.545 ( 3.464 -1.532 -0.805) 3.872 3.569 ( -5.167 0.738 0.184) 5.223 3.638 ( 1.910 -5.045 -0.312) 5.404 3.705 ( 0.576 -2.644 -1.464) 3.077 3.708 ( -2.654 1.482 -2.205) 3.755 3.740 ( 4.005 3.208 -2.671) 5.785 3.818 ( 0.008 2.828 -7.838) 8.333 3.863 ( -4.218 -0.267 0.702) 4.284 3.882 ( 1.042 -2.471 -4.603) 5.327 4.033 ( -4.338 -1.780 -0.399) 4.706 4.143 ( -0.574 0.982 5.354) 5.474 4.214 ( -3.464 -2.780 -6.673) 8.016 4.249 ( -2.210 -2.444 4.808) 5.829 4.323 ( -1.572 -0.196 4.554) 4.821 4.358 ( 1.288 -0.877 3.080) 3.452 4.502 ( 4.260 1.444 3.342) 5.604 4.580 ( 0.183 2.366 3.601) 4.312 4.660 ( -0.701 7.538 2.772) 8.062 4.698 ( 7.109 -4.381 -1.382) 8.464 4.823 ( -2.232 -2.211 1.048) 3.312 4.857 ( -1.181 0.385 -1.607) 2.031 4.946 ( -0.785 3.808 1.540) 4.182 4.969 ( 0.929 -1.021 6.887) 7.024 5.076 ( 1.823 -0.473 4.267) 4.664 5.110 ( -1.579 -2.714 6.214) 6.962 5.269 ( -0.205 -0.956 2.250) 2.453 5.279 ( 1.238 1.599 1.633) 2.599 5.342 ( 1.540 2.225 5.240) 5.897 5.374 ( 1.656 2.451 0.272) 2.971 5.430 ( -2.757 0.788 0.270) 2.880 5.550 ( 5.189 3.422 0.900) 6.281 5.562 ( 1.748 -1.510 5.771) 6.216 5.736 ( 1.162 1.166 -4.253) 4.560 5.783 ( -3.796 0.137 2.775) 4.704 5.822 ( 0.557 -2.135 5.487) 5.914 5.871 ( -3.354 -1.119 2.903) 4.575 5.945 ( 3.921 2.134 1.082) 4.594 6.077 ( 1.355 -0.137 1.188) 1.808 6.105 ( -2.357 -0.799 0.728) 2.593 6.205 ( 1.977 1.884 1.729) 3.232 6.940 ( -2.084 -1.914 -1.484) 3.195 7.053 ( 0.858 2.052 -0.633) 2.312 7.122 ( -1.007 -3.405 -0.206) 3.557 7.272 ( -0.651 0.268 2.943) 3.026 7.768 ( -0.774 2.321 -3.163) 3.999 7.796 ( 2.475 -1.031 -1.976) 3.331 7.855 ( 3.767 3.924 -0.351) 5.451 7.960 ( -3.292 -1.444 -0.355) 3.612 8.069 ( 1.376 -0.950 -1.159) 2.035 8.176 ( -2.546 1.934 -1.058) 3.368 8.195 ( -0.383 -4.103 -4.645) 6.210 8.272 ( 3.308 2.861 -0.830) 4.452 8.393 ( 0.323 2.547 3.119) 4.040 8.441 ( 1.859 0.856 1.135) 2.341 8.520 ( 3.135 2.118 -1.233) 3.979 8.558 ( -0.098 1.188 0.156) 1.202 8.606 ( -1.592 -2.652 3.834) 4.927 8.727 ( -2.250 -2.050 -2.368) 3.857 8.757 ( -1.050 -1.712 -5.623) 5.970 8.997 ( 2.056 2.117 -0.787) 3.054 9.045 ( -0.634 2.945 -0.107) 3.015 9.100 ( 2.609 0.521 -0.876) 2.801 9.274 ( 0.339 -2.454 -5.673) 6.190 9.405 ( -3.055 -1.124 -5.862) 6.705 9.496 ( 0.329 3.787 -1.729) 4.176 9.590 ( 5.180 1.920 0.792) 5.580 9.710 ( -1.019 -3.583 2.634) 4.562 9.725 ( -0.523 -2.229 -1.499) 2.736 9.797 ( -1.203 -1.548 -1.110) 2.253 9.814 ( -0.210 1.493 0.570) 1.611 9.861 ( -3.412 -1.918 4.170) 5.720 10.000 ( -7.537 -3.922 -0.134) 8.498 10.129 ( -3.775 -3.944 1.083) 5.566 10.182 ( -7.114 -3.393 3.031) 8.444 10.217 ( -2.974 -7.273 5.731) 9.725 10.381 ( 4.354 1.421 5.299) 7.004 10.486 ( 3.181 3.820 11.463) 12.494 10.526 ( 3.487 1.072 6.608) 7.548 10.575 ( 0.182 4.363 6.792) 8.075 10.621 ( 0.128 1.845 8.204) 8.410 10.724 ( 1.644 2.271 1.605) 3.231 10.782 ( 2.316 -1.622 4.734) 5.514 10.855 ( 0.658 4.089 -1.036) 4.269 10.883 ( 2.155 -1.903 2.670) 3.924 10.911 ( 5.451 1.026 3.779) 6.712 10.991 ( 2.485 4.891 7.347) 9.169 11.024 ( 0.369 3.887 5.883) 7.061 11.096 ( 2.825 2.863 2.238) 4.603 11.166 ( 0.274 -0.693 3.324) 3.407 11.193 ( 0.056 -0.533 9.916) 9.930 11.266 ( 0.873 0.251 10.379) 10.418 11.337 ( -1.285 5.161 13.764) 14.755 11.431 ( 2.737 -3.318 2.257) 4.857 11.565 ( -2.924 -0.608 9.576) 10.031 11.590 ( -2.647 0.459 0.517) 2.736 11.605 ( 1.784 -1.578 13.032) 13.248 11.679 ( 1.888 3.130 2.793) 4.601 11.797 ( -2.494 -3.385 4.390) 6.078 11.866 ( 0.164 -0.137 0.020) 0.214 11.974 ( -0.883 -1.727 2.826) 3.428 11.990 ( 2.046 -4.586 3.921) 6.371 12.038 ( -1.926 1.498 1.983) 3.144 12.138 ( -7.963 -1.392 2.874) 8.580 12.308 ( -0.608 -1.908 -0.930) 2.208 12.358 ( -3.050 -4.778 -2.662) 6.262 12.383 ( 2.270 1.730 1.588) 3.266 12.498 ( 5.232 1.889 -0.216) 5.567 12.531 ( -2.198 3.341 1.953) 4.451 12.579 ( 1.696 3.490 0.808) 3.964 12.614 ( 3.421 2.917 -5.891) 7.411 12.695 ( 3.194 -3.194 0.570) 4.553 12.930 ( 0.955 9.120 -0.393) 9.178 12.986 ( 4.603 -1.140 -4.332) 6.423 13.082 ( 4.336 5.247 -0.727) 6.846 13.333 ( -3.669 -3.231 -4.308) 6.516 13.381 ( 0.063 -3.271 -4.528) 5.586 13.460 ( -4.156 -0.005 -2.587) 4.895 13.505 ( -2.966 -2.597 -2.395) 4.613 13.608 ( -0.685 -4.222 -3.485) 5.517 13.772 ( 2.518 5.484 -2.575) 6.561 13.901 ( -0.495 -0.880 -1.494) 1.803 13.979 ( -3.790 -4.057 -12.113) 13.324 14.076 ( -4.476 -2.808 -8.341) 9.874 14.179 ( 3.958 -2.867 -11.703) 12.682 14.250 ( -4.009 1.053 -5.123) 6.589 14.378 ( 2.100 2.593 0.900) 3.456 14.496 ( 3.122 -0.152 -7.992) 8.581 14.598 ( -3.827 1.295 -4.142) 5.786 14.648 ( 0.919 -1.600 -5.152) 5.472 14.776 ( 1.623 0.856 -7.149) 7.381 14.914 ( -4.445 -2.740 -3.598) 6.341 15.070 ( -2.009 -3.528 -6.368) 7.552 15.345 ( 5.260 4.677 -2.450) 7.453 15.458 ( -0.121 1.970 2.150) 2.919 15.546 ( -0.899 0.990 3.093) 3.370 15.567 ( 2.730 -1.346 -0.315) 3.060 15.659 ( -4.381 -3.198 -0.770) 5.479 15.828 ( -0.355 1.199 4.423) 4.596 15.868 ( 1.229 -0.809 -13.797) 13.875 15.955 ( 1.843 2.202 -5.995) 6.647 16.731 ( 2.613 2.829 8.168) 9.031 16.894 ( -0.799 -2.304 10.302) 10.587 16.994 ( 0.206 2.485 7.535) 7.937 17.165 ( 1.219 0.246 9.741) 9.820 17.249 ( -1.932 -4.530 8.196) 9.562 17.333 ( -2.685 0.443 8.319) 8.753 17.413 ( -1.724 -0.904 5.869) 6.184 17.506 ( -3.657 -4.939 5.589) 8.307 17.986 ( -0.377 0.962 -8.118) 8.183 18.122 ( -2.272 -6.234 -7.249) 9.827 18.251 ( -3.540 -1.494 -11.899) 12.504 18.413 ( -5.213 -4.595 -5.471) 8.845 18.673 ( 6.857 9.175 -9.374) 14.801 18.810 ( 11.954 2.542 -11.775) 16.971 18.871 ( 2.009 10.134 -11.600) 15.533 18.997 ( 3.408 2.281 -8.303) 9.260 19.633 ( 0.340 0.300 -4.079) 4.104 19.736 ( -1.789 -0.920 -4.824) 5.227 19.755 ( -0.211 -1.297 -5.057) 5.225 19.881 ( -3.550 -3.125 -2.345) 5.279 20.054 ( 1.532 1.291 20.779) 20.875 20.100 ( 1.106 1.036 20.247) 20.304 20.131 ( 2.098 1.794 17.272) 17.491 20.417 ( -9.130 -8.174 12.511) 17.513 20.938 ( 1.794 -0.583 -2.220) 2.913 20.950 ( -0.462 0.332 -3.656) 3.700 21.122 ( 0.385 1.944 -6.385) 6.685 21.315 ( -1.658 -2.199 -9.101) 9.509 21.835 ( 3.853 3.668 -12.799) 13.860 21.986 ( -2.517 4.430 -12.674) 13.660 21.993 ( 4.415 -2.366 -12.574) 13.535 22.174 ( -3.122 -3.076 -12.631) 13.370 ======================= Grid point 57 (17/30) ======================= q-point: (-0.50 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -10.015 11.074 14.731) 20.974 1.600 ( 10.918 8.670 13.368) 19.315 1.657 ( 14.379 9.311 14.097) 22.185 1.714 ( -10.748 8.296 14.407) 19.797 1.925 ( -8.277 -7.930 4.007) 12.143 2.071 ( 4.044 -11.360 7.496) 14.199 2.148 ( -6.745 -9.532 7.811) 14.049 2.211 ( 5.066 -10.692 7.607) 14.066 2.242 ( 1.078 5.783 -1.144) 5.993 2.375 ( 3.554 -0.722 4.503) 5.782 2.406 ( -1.307 -5.607 3.407) 6.690 2.468 ( -1.097 5.182 -1.145) 5.419 2.628 ( 1.099 0.013 10.038) 10.098 2.679 ( -1.269 1.763 5.241) 5.673 2.752 ( -1.903 3.137 6.691) 7.631 2.792 ( -4.965 3.266 7.750) 9.766 2.817 ( 4.654 2.807 0.967) 5.520 2.856 ( 0.370 -1.341 0.400) 1.447 2.882 ( 4.772 0.493 0.978) 4.896 2.912 ( -5.924 0.126 4.014) 7.157 2.984 ( -0.423 -2.632 -3.363) 4.291 3.018 ( 3.242 1.309 5.316) 6.363 3.053 ( 2.040 0.336 -3.319) 3.910 3.133 ( -0.405 1.322 0.703) 1.551 3.152 ( -4.365 -0.078 -1.408) 4.587 3.195 ( 3.628 2.926 0.502) 4.688 3.276 ( -0.049 -0.451 -3.634) 3.662 3.325 ( -2.968 -0.346 -4.472) 5.378 3.335 ( 2.465 -0.039 -5.164) 5.723 3.385 ( 0.225 -1.159 -6.008) 6.123 3.409 ( 1.266 -2.671 -4.902) 5.724 3.417 ( -2.692 -0.121 -5.350) 5.990 3.526 ( 0.964 3.702 -4.205) 5.685 3.596 ( -3.388 -1.724 -0.479) 3.831 3.651 ( -0.922 -1.585 -3.524) 3.973 3.679 ( -0.252 1.224 -7.568) 7.671 3.720 ( 5.421 -6.748 7.738) 11.610 3.786 ( -4.174 -4.718 0.827) 6.354 3.847 ( 1.286 -1.584 -5.739) 6.091 3.851 ( 2.016 1.103 -6.504) 6.898 3.879 ( -2.557 0.424 -3.656) 4.482 3.991 ( 2.779 -4.077 -0.318) 4.944 4.134 ( -0.418 -0.342 -1.276) 1.386 4.182 ( 2.217 -2.506 2.741) 4.326 4.239 ( -4.181 -6.262 3.405) 8.263 4.268 ( 1.089 -0.313 3.835) 3.999 4.414 ( 1.950 6.698 0.665) 7.007 4.544 ( -3.005 3.709 4.377) 6.476 4.555 ( 2.075 1.601 0.601) 2.689 4.631 ( 0.016 2.362 2.065) 3.137 4.773 ( -2.634 -3.520 -0.854) 4.479 4.812 ( -1.369 1.387 1.057) 2.217 4.857 ( 4.354 2.729 0.931) 5.222 4.904 ( -1.260 3.085 4.854) 5.888 4.998 ( 1.814 -1.340 5.667) 6.099 5.076 ( -0.504 0.894 6.810) 6.887 5.108 ( -1.665 -2.575 2.437) 3.917 5.267 ( -0.357 -2.203 3.481) 4.135 5.314 ( -1.767 0.795 4.976) 5.340 5.331 ( 2.882 1.004 0.718) 3.135 5.417 ( 0.291 -1.299 3.080) 3.355 5.426 ( 0.538 4.215 -0.993) 4.363 5.549 ( -1.121 1.261 2.508) 3.022 5.655 ( -2.902 -0.169 1.507) 3.275 5.689 ( 2.845 1.297 0.047) 3.127 5.754 ( 0.043 -1.673 -1.645) 2.347 5.800 ( -0.220 1.789 -0.848) 1.992 5.864 ( 1.048 -3.128 4.372) 5.477 6.020 ( -2.090 2.477 4.434) 5.492 6.047 ( 0.903 0.956 4.847) 5.022 6.099 ( 0.451 -1.323 -1.889) 2.350 6.224 ( -0.038 3.405 2.801) 4.409 6.920 ( 0.090 -3.129 -1.888) 3.656 7.053 ( 0.646 1.408 -0.331) 1.584 7.110 ( -1.196 -4.467 1.028) 4.737 7.267 ( 0.419 1.242 2.629) 2.938 7.764 ( 0.648 2.647 -2.700) 3.836 7.819 ( -0.960 0.345 -1.542) 1.848 7.916 ( -1.609 -0.955 -0.439) 1.922 7.932 ( 2.764 0.283 -0.619) 2.846 8.070 ( -1.227 -0.859 -6.017) 6.201 8.140 ( -0.042 1.329 -2.074) 2.463 8.173 ( 0.788 -2.966 -0.384) 3.093 8.322 ( -1.385 4.906 0.114) 5.099 8.415 ( 3.289 1.794 1.085) 3.900 8.493 ( -5.760 1.380 2.109) 6.287 8.521 ( 4.580 0.574 2.940) 5.472 8.558 ( -0.635 1.489 1.283) 2.065 8.613 ( -1.454 1.489 -2.064) 2.931 8.634 ( 1.105 1.199 -1.110) 1.972 8.772 ( -0.374 -6.200 -4.300) 7.554 9.024 ( 0.620 5.777 -4.468) 7.329 9.057 ( 1.490 0.035 -1.087) 1.844 9.106 ( -1.435 2.611 0.212) 2.987 9.302 ( -2.143 -2.957 -5.222) 6.373 9.354 ( 1.668 -4.477 -4.249) 6.393 9.567 ( 6.041 -1.504 1.039) 6.311 9.607 ( -3.728 -1.181 2.176) 4.475 9.640 ( -4.135 1.236 1.117) 4.458 9.732 ( 0.912 -5.178 -0.048) 5.258 9.765 ( -0.832 -2.076 -1.260) 2.567 9.807 ( -0.988 0.338 1.350) 1.707 9.889 ( 3.497 0.028 2.018) 4.038 9.900 ( 0.735 -1.736 -2.173) 2.877 10.071 ( -0.784 -8.782 -2.189) 9.084 10.109 ( 0.777 -3.983 4.685) 6.198 10.197 ( -0.927 -8.362 5.065) 9.820 10.415 ( -0.945 4.208 11.070) 11.880 10.516 ( -1.782 6.223 1.967) 6.766 10.525 ( 1.563 4.013 13.524) 14.193 10.613 ( 3.142 -0.271 2.304) 3.905 10.659 ( -0.414 -1.178 5.920) 6.050 10.718 ( -1.185 5.975 2.948) 6.768 10.799 ( -3.431 6.189 2.343) 7.454 10.820 ( 2.734 4.863 2.927) 6.300 10.906 ( -0.312 1.358 1.734) 2.224 11.000 ( -2.977 1.420 3.427) 4.757 11.028 ( 2.047 2.853 8.346) 9.054 11.069 ( 1.759 2.438 13.503) 13.834 11.114 ( 1.765 -0.563 2.569) 3.168 11.151 ( -2.891 3.381 3.776) 5.835 11.214 ( -2.154 -2.187 4.860) 5.748 11.277 ( -0.599 2.014 8.033) 8.303 11.320 ( 4.958 5.090 9.372) 11.761 11.502 ( -0.978 0.413 11.238) 11.288 11.514 ( -0.552 -1.571 8.560) 8.721 11.536 ( -0.591 -3.256 7.749) 8.426 11.626 ( 1.353 -5.641 11.102) 12.526 11.723 ( 1.124 -1.617 3.558) 4.066 11.825 ( -1.769 -1.842 1.118) 2.787 11.831 ( -1.993 -3.123 -0.192) 3.710 11.878 ( 0.593 0.060 6.052) 6.082 11.981 ( -0.248 -4.960 1.211) 5.112 12.055 ( 0.379 3.746 -0.604) 3.813 12.104 ( 2.115 -3.608 0.889) 4.276 12.290 ( -0.314 -3.725 -1.882) 4.185 12.312 ( -0.503 -2.606 -2.780) 3.844 12.428 ( -1.585 2.408 2.897) 4.087 12.478 ( 1.996 4.703 -1.993) 5.484 12.562 ( 0.999 -1.940 2.116) 3.040 12.625 ( -0.380 1.128 -0.272) 1.221 12.642 ( -1.428 3.524 -3.573) 5.218 12.698 ( -0.838 -0.083 -2.237) 2.390 12.954 ( 1.968 11.467 -2.359) 11.871 13.098 ( -5.560 3.985 -0.602) 6.867 13.132 ( 4.611 2.324 -4.053) 6.565 13.274 ( 3.916 -0.316 -4.490) 5.966 13.320 ( -6.198 1.102 -1.771) 6.539 13.430 ( 2.676 -6.142 -4.073) 7.840 13.494 ( 0.499 -3.178 -2.213) 3.905 13.581 ( -1.475 -2.375 -5.931) 6.557 13.812 ( 1.412 5.871 1.320) 6.181 13.908 ( 0.893 -4.649 -14.576) 15.326 13.944 ( -2.669 -4.284 -6.031) 7.864 14.006 ( 1.514 -2.578 -4.807) 5.661 14.168 ( -2.113 2.241 -9.880) 10.349 14.255 ( 1.838 -6.198 -8.799) 10.919 14.435 ( 2.313 0.974 -2.267) 3.382 14.453 ( -3.635 -0.936 0.141) 3.756 14.596 ( 1.737 -0.840 -6.456) 6.738 14.672 ( -0.577 4.217 -4.269) 6.029 14.765 ( -0.559 2.675 -3.685) 4.588 14.889 ( 0.996 -5.947 -6.377) 8.776 15.031 ( -0.737 -0.821 -6.695) 6.785 15.411 ( -1.356 2.504 -0.894) 2.985 15.478 ( 4.333 0.979 -1.123) 4.582 15.512 ( -2.321 0.887 2.519) 3.538 15.580 ( -1.481 1.693 2.031) 3.030 15.634 ( 1.027 -3.545 -0.143) 3.693 15.813 ( 0.280 2.564 -0.189) 2.586 15.885 ( -0.457 -2.415 -10.223) 10.514 15.976 ( 0.102 1.460 -5.753) 5.937 16.783 ( 0.441 1.035 8.584) 8.658 16.844 ( -0.853 3.924 10.005) 10.781 17.067 ( 4.713 -3.126 7.602) 9.475 17.095 ( -4.513 -4.167 7.973) 10.065 17.266 ( -3.250 2.586 8.775) 9.708 17.302 ( 4.127 1.572 9.171) 10.179 17.391 ( 0.219 -3.468 5.776) 6.740 17.456 ( -0.869 -2.911 6.006) 6.731 18.014 ( 3.563 0.337 -7.007) 7.868 18.045 ( -4.432 -0.671 -6.927) 8.250 18.242 ( 0.723 -6.581 -11.730) 13.470 18.362 ( 0.157 -8.250 -4.305) 9.307 18.746 ( 0.762 14.032 -9.478) 16.951 18.857 ( -1.904 11.737 -12.234) 17.060 18.997 ( 3.700 -0.259 -9.122) 9.848 19.026 ( -2.571 0.819 -11.085) 11.409 19.663 ( -0.861 1.397 -4.611) 4.894 19.667 ( 0.955 1.226 -6.966) 7.137 19.782 ( -0.524 -3.875 -4.030) 5.616 19.823 ( 0.483 -3.042 -3.870) 4.946 20.080 ( -0.530 2.844 21.676) 21.869 20.085 ( 0.483 2.204 17.599) 17.743 20.236 ( -5.808 -3.512 15.720) 17.123 20.250 ( 5.998 -3.553 16.953) 18.330 20.936 ( -0.471 0.671 -2.914) 3.027 20.960 ( -0.227 -0.041 -3.452) 3.460 21.137 ( 0.824 -4.898 -7.182) 8.733 21.288 ( -0.347 1.271 -7.613) 7.726 21.915 ( -2.095 4.130 -12.794) 13.606 21.925 ( 2.314 4.097 -12.444) 13.304 22.089 ( -4.653 -2.820 -12.540) 13.669 22.092 ( 4.446 -2.830 -12.574) 13.634 ======================= Grid point 64 (18/30) ======================= q-point: (-0.50 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 0.000 0.000 9.681) 9.681 1.747 ( 0.000 0.000 11.635) 11.635 1.776 ( -0.000 -0.000 6.959) 6.959 1.776 ( 0.000 -0.000 6.959) 6.959 1.907 ( 0.000 -0.000 13.046) 13.046 1.907 ( 0.000 -0.000 13.046) 13.046 1.941 ( -0.000 0.000 11.348) 11.348 2.009 ( -0.000 0.000 11.421) 11.421 2.306 ( 0.000 0.000 -2.844) 2.844 2.369 ( 0.000 0.000 4.000) 4.000 2.369 ( 0.000 0.000 4.000) 4.000 2.514 ( 0.000 0.000 -4.370) 4.370 2.647 ( 0.000 0.000 7.608) 7.608 2.693 ( 0.000 0.000 0.992) 0.992 2.774 ( 0.000 0.000 2.245) 2.245 2.774 ( 0.000 0.000 2.245) 2.245 2.877 ( 0.000 0.000 4.428) 4.428 2.909 ( 0.000 -0.000 -7.196) 7.196 2.914 ( -0.000 0.000 -3.129) 3.129 2.914 ( -0.000 0.000 -3.129) 3.129 2.997 ( -0.000 0.000 5.865) 5.865 2.997 ( 0.000 0.000 5.865) 5.865 3.025 ( 0.000 -0.000 11.641) 11.641 3.119 ( 0.000 0.000 -1.656) 1.656 3.142 ( 0.000 0.000 2.869) 2.869 3.273 ( 0.000 0.000 0.354) 0.354 3.281 ( -0.000 -0.000 -3.939) 3.939 3.281 ( -0.000 0.000 -3.939) 3.939 3.342 ( -0.000 -0.000 -3.637) 3.637 3.367 ( 0.000 0.000 -4.138) 4.138 3.378 ( -0.000 -0.000 -4.145) 4.145 3.378 ( -0.000 0.000 -4.145) 4.145 3.564 ( 0.000 0.000 6.214) 6.214 3.564 ( 0.000 0.000 6.214) 6.214 3.631 ( 0.000 0.000 1.696) 1.696 3.640 ( -0.000 0.000 -5.357) 5.357 3.710 ( 0.000 0.000 -6.658) 6.658 3.710 ( 0.000 0.000 -6.658) 6.658 3.841 ( 0.000 0.000 -2.651) 2.651 3.867 ( 0.000 0.000 -6.349) 6.349 3.958 ( 0.000 0.000 -6.560) 6.560 3.958 ( 0.000 0.000 -6.560) 6.560 3.993 ( -0.000 -0.000 7.059) 7.059 4.210 ( 0.000 0.000 -1.521) 1.521 4.210 ( 0.000 0.000 -1.521) 1.521 4.248 ( 0.000 0.000 7.288) 7.288 4.558 ( 0.000 0.000 3.418) 3.418 4.559 ( 0.000 0.000 5.084) 5.084 4.569 ( -0.000 -0.000 -0.053) 0.053 4.569 ( -0.000 0.000 -0.053) 0.053 4.756 ( 0.000 0.000 -4.670) 4.670 4.884 ( 0.000 -0.000 2.400) 2.400 4.884 ( 0.000 0.000 2.400) 2.400 4.892 ( -0.000 0.000 3.884) 3.884 4.931 ( 0.000 0.000 9.048) 9.048 5.115 ( 0.000 0.000 5.501) 5.501 5.115 ( 0.000 0.000 5.501) 5.501 5.245 ( 0.000 0.000 2.683) 2.683 5.357 ( -0.000 -0.000 6.282) 6.282 5.357 ( 0.000 0.000 6.282) 6.282 5.361 ( -0.000 0.000 -0.943) 0.943 5.458 ( 0.000 0.000 -3.256) 3.256 5.581 ( 0.000 0.000 -0.339) 0.339 5.659 ( 0.000 0.000 0.674) 0.674 5.706 ( -0.000 -0.000 -1.385) 1.385 5.706 ( 0.000 0.000 -1.385) 1.385 5.780 ( 0.000 0.000 1.526) 1.526 5.872 ( 0.000 0.000 -0.815) 0.815 6.057 ( 0.000 0.000 6.668) 6.668 6.057 ( 0.000 0.000 6.668) 6.668 6.084 ( 0.000 0.000 -2.533) 2.533 6.261 ( 0.000 0.000 4.031) 4.031 6.887 ( 0.000 0.000 -1.819) 1.819 7.061 ( 0.000 0.000 0.991) 0.991 7.061 ( 0.000 0.000 0.991) 0.991 7.277 ( 0.000 0.000 2.898) 2.898 7.812 ( 0.000 0.000 -1.784) 1.784 7.812 ( 0.000 0.000 -1.784) 1.784 7.894 ( 0.000 0.000 0.621) 0.621 7.960 ( 0.000 0.000 0.195) 0.195 8.050 ( 0.000 0.000 -10.901) 10.901 8.140 ( 0.000 0.000 -0.191) 0.191 8.140 ( -0.000 0.000 -0.191) 0.191 8.399 ( 0.000 0.000 -0.747) 0.747 8.483 ( 0.000 -0.000 2.491) 2.491 8.483 ( 0.000 0.000 2.491) 2.491 8.492 ( 0.000 0.000 1.126) 1.126 8.618 ( -0.000 -0.000 2.602) 2.602 8.632 ( 0.000 -0.000 -1.463) 1.463 8.632 ( 0.000 0.000 -1.463) 1.463 8.680 ( -0.000 0.000 -5.635) 5.635 9.060 ( 0.000 0.000 -0.392) 0.392 9.092 ( 0.000 0.000 -5.777) 5.777 9.173 ( 0.000 -0.000 3.348) 3.348 9.267 ( 0.000 0.000 -5.451) 5.451 9.267 ( 0.000 0.000 -5.451) 5.451 9.520 ( 0.000 0.000 -4.550) 4.550 9.632 ( 0.000 0.000 6.744) 6.744 9.659 ( -0.000 -0.000 2.295) 2.295 9.659 ( 0.000 0.000 2.295) 2.295 9.735 ( -0.000 0.000 -2.774) 2.774 9.840 ( 0.000 0.000 -0.381) 0.381 9.840 ( 0.000 0.000 -0.381) 0.381 9.909 ( 0.000 0.000 3.241) 3.241 9.957 ( 0.000 0.000 -6.266) 6.266 10.089 ( 0.000 0.000 4.554) 4.554 10.089 ( 0.000 0.000 4.554) 4.554 10.462 ( 0.000 0.000 11.443) 11.443 10.542 ( 0.000 0.000 18.645) 18.645 10.597 ( 0.000 0.000 1.771) 1.771 10.597 ( 0.000 0.000 1.771) 1.771 10.665 ( 0.000 -0.000 5.044) 5.044 10.843 ( 0.000 0.000 -2.886) 2.886 10.850 ( -0.000 0.000 5.930) 5.930 10.881 ( 0.000 0.000 2.132) 2.132 10.881 ( 0.000 0.000 2.132) 2.132 11.009 ( 0.000 0.000 0.458) 0.458 11.009 ( 0.000 0.000 0.458) 0.458 11.106 ( -0.000 0.000 21.550) 21.550 11.131 ( 0.000 0.000 14.501) 14.501 11.197 ( 0.000 0.000 2.109) 2.109 11.197 ( 0.000 0.000 2.109) 2.109 11.412 ( -0.000 -0.000 0.652) 0.652 11.412 ( -0.000 0.000 0.652) 0.652 11.422 ( 0.000 0.000 12.511) 12.511 11.432 ( 0.000 0.000 8.027) 8.027 11.541 ( 0.000 -0.000 11.925) 11.925 11.582 ( -0.000 0.000 26.631) 26.631 11.704 ( 0.000 0.000 0.602) 0.602 11.775 ( 0.000 -0.000 1.885) 1.885 11.775 ( 0.000 0.000 1.885) 1.885 11.889 ( 0.000 0.000 2.949) 2.949 11.889 ( 0.000 0.000 2.949) 2.949 12.100 ( 0.000 0.000 -3.357) 3.357 12.100 ( 0.000 0.000 -3.357) 3.357 12.242 ( 0.000 0.000 -2.763) 2.763 12.278 ( 0.000 0.000 -3.941) 3.941 12.482 ( -0.000 0.000 9.202) 9.202 12.523 ( 0.000 -0.000 -2.048) 2.048 12.523 ( 0.000 0.000 -2.048) 2.048 12.605 ( 0.000 0.000 0.511) 0.511 12.693 ( 0.000 0.000 0.537) 0.537 12.715 ( 0.000 0.000 -8.435) 8.435 13.130 ( 0.000 0.000 3.198) 3.198 13.187 ( 0.000 0.000 -9.476) 9.476 13.188 ( -0.000 -0.000 -3.873) 3.873 13.188 ( -0.000 0.000 -3.873) 3.873 13.330 ( 0.000 0.000 -2.189) 2.189 13.397 ( -0.000 -0.000 -2.154) 2.154 13.397 ( 0.000 0.000 -2.154) 2.154 13.558 ( 0.000 0.000 -9.828) 9.828 13.853 ( 0.000 0.000 -20.905) 20.905 13.891 ( 0.000 -0.000 0.126) 0.126 13.891 ( 0.000 0.000 0.126) 0.126 13.962 ( -0.000 0.000 0.257) 0.257 14.185 ( 0.000 0.000 -9.765) 9.765 14.185 ( 0.000 0.000 -9.765) 9.765 14.449 ( -0.000 0.000 0.017) 0.017 14.449 ( 0.000 0.000 0.017) 0.017 14.564 ( 0.000 0.000 -5.046) 5.046 14.764 ( 0.000 0.000 -9.532) 9.532 14.796 ( -0.000 -0.000 -3.142) 3.142 14.796 ( -0.000 0.000 -3.142) 3.142 15.012 ( 0.000 0.000 -6.566) 6.566 15.473 ( -0.000 0.000 1.222) 1.222 15.473 ( 0.000 0.000 1.222) 1.222 15.486 ( 0.000 0.000 -2.664) 2.664 15.612 ( 0.000 0.000 1.134) 1.134 15.612 ( 0.000 0.000 1.134) 1.134 15.830 ( 0.000 0.000 3.996) 3.996 15.862 ( 0.000 0.000 -14.932) 14.932 15.991 ( 0.000 0.000 -5.138) 5.138 16.800 ( 0.000 0.000 8.781) 8.781 16.903 ( 0.000 0.000 11.519) 11.519 17.029 ( 0.000 0.000 7.023) 7.023 17.029 ( 0.000 0.000 7.023) 7.023 17.321 ( 0.000 -0.000 8.992) 8.992 17.321 ( 0.000 0.000 8.992) 8.992 17.345 ( -0.000 -0.000 5.287) 5.287 17.397 ( 0.000 0.000 5.002) 5.002 18.030 ( 0.000 0.000 -5.483) 5.483 18.030 ( 0.000 0.000 -5.483) 5.483 18.179 ( 0.000 0.000 -12.641) 12.641 18.276 ( 0.000 0.000 -2.980) 2.980 18.922 ( 0.000 -0.000 -6.847) 6.847 18.981 ( 0.000 -0.000 -10.332) 10.332 18.981 ( 0.000 0.000 -10.332) 10.332 19.033 ( 0.000 0.000 -15.009) 15.009 19.701 ( 0.000 0.000 -5.717) 5.717 19.701 ( 0.000 0.000 -5.717) 5.717 19.716 ( -0.000 -0.000 -8.284) 8.284 19.761 ( 0.000 0.000 -3.811) 3.811 20.122 ( 0.000 0.000 16.570) 16.570 20.141 ( 0.000 0.000 23.823) 23.823 20.180 ( -0.000 -0.000 15.915) 15.915 20.180 ( 0.000 0.000 15.915) 15.915 20.956 ( 0.000 0.000 -3.289) 3.289 20.956 ( 0.000 0.000 -3.289) 3.289 21.075 ( -0.000 0.000 -6.132) 6.132 21.297 ( 0.000 0.000 -6.849) 6.849 22.008 ( 0.000 -0.000 -13.315) 13.315 22.014 ( -0.000 0.000 -12.013) 12.013 22.014 ( 0.000 0.000 -12.013) 12.013 22.015 ( 0.000 -0.000 -12.665) 12.665 ======================= Grid point 75 (19/30) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 0.000 0.000 23.682) 23.682 1.544 ( 0.000 0.000 23.682) 23.682 2.078 ( 0.000 0.000 2.732) 2.732 2.078 ( 0.000 0.000 5.844) 5.844 2.161 ( -0.000 0.000 5.995) 5.995 2.161 ( 0.000 0.000 5.995) 5.995 2.250 ( -0.000 0.000 4.498) 4.498 2.298 ( 0.000 0.000 0.883) 0.883 2.298 ( -0.000 0.000 0.883) 0.883 2.467 ( 0.000 0.000 7.820) 7.820 2.502 ( -0.000 0.000 7.529) 7.529 2.503 ( 0.000 0.000 -2.640) 2.640 2.503 ( 0.000 0.000 -2.640) 2.640 2.779 ( 0.000 0.000 2.915) 2.915 2.779 ( -0.000 0.000 2.915) 2.915 2.850 ( 0.000 -0.000 -0.734) 0.734 2.887 ( -0.000 0.000 7.635) 7.635 2.951 ( 0.000 0.000 -6.258) 6.258 2.982 ( 0.000 0.000 -7.922) 7.922 2.982 ( -0.000 0.000 -7.922) 7.922 3.001 ( 0.000 0.000 5.677) 5.677 3.061 ( -0.000 0.000 -4.930) 4.930 3.061 ( -0.000 0.000 -4.930) 4.930 3.065 ( -0.000 0.000 -4.364) 4.364 3.154 ( 0.000 -0.000 25.296) 25.296 3.184 ( 0.000 0.000 4.699) 4.699 3.226 ( 0.000 0.000 -2.282) 2.282 3.235 ( 0.000 0.000 -4.379) 4.379 3.235 ( -0.000 0.000 -4.379) 4.379 3.274 ( -0.000 0.000 -8.909) 8.909 3.274 ( 0.000 0.000 -8.909) 8.909 3.310 ( 0.000 0.000 -5.299) 5.299 3.436 ( 0.000 0.000 -9.210) 9.210 3.436 ( 0.000 0.000 -9.210) 9.210 3.501 ( -0.000 0.000 -8.242) 8.242 3.617 ( 0.000 0.000 9.163) 9.163 3.704 ( -0.000 0.000 -4.659) 4.659 3.780 ( -0.000 0.000 4.026) 4.026 3.856 ( 0.000 0.000 -1.160) 1.160 3.856 ( 0.000 0.000 -1.160) 1.160 4.091 ( -0.000 0.000 0.406) 0.406 4.126 ( -0.000 0.000 -8.641) 8.641 4.260 ( 0.000 0.000 -3.479) 3.479 4.302 ( 0.000 0.000 11.057) 11.057 4.302 ( 0.000 0.000 11.057) 11.057 4.475 ( 0.000 0.000 7.606) 7.606 4.475 ( 0.000 0.000 7.606) 7.606 4.507 ( 0.000 -0.000 8.158) 8.158 4.592 ( 0.000 0.000 1.891) 1.891 4.660 ( -0.000 0.000 2.184) 2.184 4.660 ( 0.000 0.000 2.184) 2.184 4.764 ( 0.000 0.000 -7.823) 7.823 4.793 ( -0.000 0.000 -5.222) 5.222 5.001 ( -0.000 0.000 -7.802) 7.802 5.020 ( 0.000 0.000 2.094) 2.094 5.020 ( 0.000 0.000 2.094) 2.094 5.217 ( 0.000 0.000 3.562) 3.562 5.281 ( 0.000 0.000 -0.325) 0.325 5.281 ( -0.000 0.000 -0.325) 0.325 5.352 ( 0.000 0.000 5.723) 5.723 5.451 ( -0.000 0.000 3.938) 3.938 5.490 ( 0.000 0.000 6.423) 6.423 5.642 ( 0.000 0.000 -3.293) 3.293 5.690 ( 0.000 -0.000 4.807) 4.807 5.690 ( 0.000 0.000 4.807) 4.807 5.770 ( 0.000 0.000 4.161) 4.161 5.915 ( 0.000 0.000 3.880) 3.880 5.997 ( -0.000 0.000 3.972) 3.972 5.997 ( 0.000 0.000 3.972) 3.972 6.002 ( 0.000 0.000 -2.543) 2.543 6.180 ( 0.000 0.000 2.806) 2.806 6.198 ( 0.000 0.000 1.136) 1.136 7.010 ( 0.000 0.000 3.186) 3.186 7.010 ( -0.000 0.000 3.186) 3.186 7.172 ( 0.000 -0.000 4.625) 4.625 7.369 ( 0.000 0.000 3.639) 3.639 7.679 ( -0.000 0.000 -6.065) 6.065 7.715 ( -0.000 -0.000 -4.063) 4.063 7.715 ( -0.000 0.000 -4.063) 4.063 7.993 ( 0.000 0.000 -7.099) 7.099 8.114 ( 0.000 0.000 0.515) 0.515 8.114 ( 0.000 0.000 0.515) 0.515 8.142 ( -0.000 0.000 1.311) 1.311 8.186 ( 0.000 0.000 -6.465) 6.465 8.404 ( 0.000 0.000 0.080) 0.080 8.415 ( -0.000 0.000 0.347) 0.347 8.415 ( 0.000 0.000 0.347) 0.347 8.591 ( 0.000 -0.000 6.979) 6.979 8.670 ( 0.000 0.000 -4.644) 4.644 8.670 ( -0.000 0.000 -4.644) 4.644 8.738 ( 0.000 0.000 -1.506) 1.506 9.054 ( 0.000 0.000 -0.965) 0.965 9.055 ( 0.000 0.000 2.802) 2.802 9.055 ( 0.000 0.000 2.802) 2.802 9.162 ( -0.000 0.000 -7.946) 7.946 9.246 ( 0.000 -0.000 -9.512) 9.512 9.402 ( 0.000 0.000 0.240) 0.240 9.402 ( 0.000 -0.000 0.240) 0.240 9.672 ( 0.000 0.000 -2.668) 2.668 9.672 ( 0.000 0.000 -2.668) 2.668 9.898 ( 0.000 0.000 4.663) 4.663 9.973 ( -0.000 0.000 7.300) 7.300 10.073 ( 0.000 0.000 -0.834) 0.834 10.155 ( 0.000 0.000 0.713) 0.713 10.155 ( -0.000 0.000 0.713) 0.713 10.436 ( 0.000 -0.000 1.235) 1.235 10.448 ( 0.000 -0.000 6.233) 6.233 10.448 ( 0.000 0.000 6.233) 6.233 10.477 ( 0.000 0.000 2.668) 2.668 10.675 ( 0.000 -0.000 1.842) 1.842 10.675 ( -0.000 0.000 1.842) 1.842 10.715 ( 0.000 0.000 -1.363) 1.363 10.739 ( 0.000 0.000 11.645) 11.645 10.890 ( 0.000 0.000 13.102) 13.102 10.934 ( -0.000 0.000 6.392) 6.392 10.934 ( -0.000 0.000 6.392) 6.392 10.946 ( -0.000 -0.000 4.649) 4.649 10.966 ( 0.000 0.000 -3.861) 3.861 11.059 ( -0.000 0.000 2.597) 2.597 11.059 ( 0.000 0.000 2.597) 2.597 11.151 ( 0.000 0.000 1.338) 1.338 11.256 ( -0.000 -0.000 0.695) 0.695 11.359 ( 0.000 0.000 3.560) 3.560 11.359 ( -0.000 0.000 3.560) 3.560 11.551 ( 0.000 0.000 2.094) 2.094 11.667 ( 0.000 0.000 3.682) 3.682 11.667 ( -0.000 0.000 3.682) 3.682 11.682 ( 0.000 0.000 9.920) 9.920 11.874 ( -0.000 0.000 -4.795) 4.795 11.874 ( 0.000 0.000 -4.795) 4.795 11.993 ( 0.000 0.000 19.854) 19.854 12.113 ( 0.000 0.000 4.942) 4.942 12.113 ( -0.000 0.000 4.942) 4.942 12.293 ( -0.000 0.000 -1.971) 1.971 12.300 ( 0.000 0.000 -11.643) 11.643 12.360 ( 0.000 0.000 2.493) 2.493 12.360 ( 0.000 0.000 2.493) 2.493 12.391 ( 0.000 -0.000 5.472) 5.472 12.474 ( -0.000 0.000 12.889) 12.889 12.498 ( -0.000 0.000 1.590) 1.590 12.498 ( 0.000 0.000 1.590) 1.590 12.577 ( 0.000 -0.000 10.184) 10.184 12.811 ( -0.000 0.000 5.270) 5.270 12.811 ( 0.000 0.000 5.270) 5.270 13.025 ( 0.000 0.000 4.271) 4.271 13.048 ( 0.000 -0.000 9.598) 9.598 13.274 ( -0.000 0.000 -6.135) 6.135 13.274 ( 0.000 0.000 -6.135) 6.135 13.492 ( 0.000 0.000 -8.725) 8.725 13.492 ( -0.000 0.000 -8.725) 8.725 13.584 ( -0.000 0.000 1.375) 1.375 13.627 ( 0.000 0.000 -0.554) 0.554 13.902 ( -0.000 0.000 -9.700) 9.700 13.902 ( -0.000 0.000 -9.700) 9.700 13.941 ( -0.000 0.000 -0.293) 0.293 13.972 ( 0.000 0.000 -3.433) 3.433 14.213 ( 0.000 0.000 -1.980) 1.980 14.287 ( 0.000 0.000 -4.711) 4.711 14.366 ( 0.000 0.000 2.339) 2.339 14.529 ( -0.000 0.000 -5.305) 5.305 14.529 ( 0.000 0.000 -5.305) 5.305 14.553 ( 0.000 0.000 -10.133) 10.133 15.013 ( 0.000 0.000 -6.236) 6.236 15.013 ( 0.000 0.000 -6.236) 6.236 15.180 ( 0.000 0.000 -0.154) 0.154 15.341 ( 0.000 0.000 -13.954) 13.954 15.464 ( -0.000 0.000 -5.234) 5.234 15.589 ( 0.000 0.000 -0.514) 0.514 15.619 ( 0.000 0.000 -0.335) 0.335 15.683 ( 0.000 0.000 -4.800) 4.800 15.939 ( 0.000 0.000 5.442) 5.442 15.939 ( 0.000 0.000 5.442) 5.442 16.844 ( -0.000 0.000 10.291) 10.291 17.123 ( -0.000 0.000 7.915) 7.915 17.123 ( 0.000 0.000 7.915) 7.915 17.308 ( 0.000 0.000 7.784) 7.784 17.505 ( 0.000 0.000 3.238) 3.238 17.531 ( -0.000 0.000 6.420) 6.420 17.531 ( -0.000 0.000 6.420) 6.420 17.659 ( 0.000 0.000 2.587) 2.587 17.794 ( -0.000 0.000 -11.847) 11.847 18.084 ( -0.000 0.000 -11.335) 11.335 18.084 ( 0.000 0.000 -11.335) 11.335 18.293 ( -0.000 0.000 1.075) 1.075 18.372 ( 0.000 -0.000 -14.131) 14.131 18.486 ( 0.000 0.000 -5.513) 5.513 18.486 ( 0.000 0.000 -5.513) 5.513 18.754 ( 0.000 0.000 -8.609) 8.609 19.588 ( -0.000 0.000 -0.596) 0.596 19.679 ( 0.000 0.000 -4.219) 4.219 19.679 ( 0.000 0.000 -4.219) 4.219 19.867 ( 0.000 0.000 -6.099) 6.099 20.487 ( 0.000 0.000 20.282) 20.282 20.487 ( 0.000 0.000 20.282) 20.282 20.521 ( -0.000 0.000 25.794) 25.794 20.800 ( 0.000 0.000 5.703) 5.703 20.901 ( 0.000 -0.000 -1.067) 1.067 20.901 ( 0.000 0.000 -1.067) 1.067 20.948 ( 0.000 0.000 -2.016) 2.016 21.167 ( -0.000 -0.000 -9.909) 9.909 21.475 ( -0.000 0.000 -14.299) 14.299 21.676 ( 0.000 0.000 -15.877) 15.877 21.676 ( -0.000 0.000 -15.877) 15.877 21.926 ( 0.000 0.000 -18.370) 18.370 ======================= Grid point 76 (20/30) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 5.195 0.795 21.169) 21.812 1.658 ( 10.331 -0.217 20.224) 22.711 1.928 ( -9.546 -3.611 8.097) 13.028 2.074 ( 0.480 3.945 4.630) 6.102 2.117 ( -6.598 -0.360 10.292) 12.231 2.193 ( -0.859 0.624 3.939) 4.079 2.265 ( 2.702 -1.553 0.727) 3.200 2.295 ( -0.675 -1.146 3.041) 3.319 2.342 ( 3.365 0.711 1.672) 3.824 2.440 ( 0.378 2.700 2.534) 3.722 2.502 ( 0.640 -2.518 0.765) 2.708 2.541 ( 3.419 1.554 4.001) 5.487 2.601 ( 4.799 -0.441 -1.370) 5.010 2.732 ( -4.313 1.931 3.734) 6.023 2.772 ( -4.333 -1.494 -2.390) 5.168 2.808 ( -1.462 -0.450 0.404) 1.583 2.865 ( -0.605 -2.099 0.022) 2.185 2.891 ( -3.888 -0.294 -1.303) 4.111 2.914 ( -3.520 -1.052 -0.876) 3.777 2.942 ( -1.492 1.601 -2.058) 3.004 3.007 ( -2.239 3.698 -2.912) 5.212 3.022 ( -3.282 3.353 -3.799) 6.037 3.063 ( 0.850 -3.435 -6.349) 7.269 3.120 ( 2.072 -0.077 -1.874) 2.795 3.149 ( 1.177 -2.476 10.158) 10.521 3.168 ( 3.170 0.001 -3.819) 4.963 3.213 ( 0.663 -6.285 -0.334) 6.328 3.230 ( -0.211 2.803 -3.654) 4.610 3.244 ( -0.249 2.615 -1.781) 3.174 3.295 ( 3.474 -1.296 4.754) 6.029 3.304 ( -0.764 1.328 -5.795) 5.994 3.403 ( 0.840 -1.679 -6.541) 6.806 3.445 ( 0.879 1.335 -6.008) 6.217 3.452 ( 5.183 0.648 -9.645) 10.968 3.512 ( 0.743 -0.587 -7.967) 8.023 3.636 ( -4.111 -0.152 -5.701) 7.030 3.697 ( 3.495 4.834 5.346) 8.010 3.756 ( -0.158 -4.275 -0.190) 4.282 3.879 ( 0.815 0.821 2.078) 2.379 3.888 ( -5.594 5.974 5.389) 9.800 3.935 ( -3.807 -3.921 3.744) 6.625 4.083 ( -2.926 -0.671 -4.924) 5.767 4.207 ( -2.857 2.506 2.062) 4.323 4.272 ( -4.024 -0.907 1.802) 4.502 4.350 ( -0.058 -7.676 8.417) 11.392 4.378 ( 3.748 -0.121 10.075) 10.750 4.540 ( 2.555 2.845 5.571) 6.757 4.580 ( -0.186 -1.227 2.093) 2.433 4.598 ( -4.126 3.091 2.567) 5.759 4.658 ( 2.451 1.739 5.917) 6.636 4.719 ( 5.219 -0.392 -1.227) 5.375 4.770 ( 1.822 1.152 -2.491) 3.294 4.844 ( 1.725 -0.394 -0.080) 1.771 4.940 ( 1.941 0.590 -5.926) 6.263 4.958 ( -5.211 -4.459 1.434) 7.007 5.122 ( 2.796 3.519 1.134) 4.635 5.238 ( -1.453 -1.211 -2.195) 2.898 5.273 ( 3.239 -1.441 2.192) 4.168 5.325 ( 1.159 1.660 -0.341) 2.053 5.352 ( 2.233 -0.238 4.391) 4.932 5.401 ( -4.663 1.837 1.835) 5.337 5.469 ( -1.044 -2.624 3.704) 4.657 5.627 ( 0.010 -0.016 1.690) 1.690 5.668 ( 0.903 -2.063 3.684) 4.318 5.709 ( 1.595 3.408 5.019) 6.273 5.870 ( 0.224 -1.655 3.202) 3.612 5.905 ( -2.587 0.197 1.873) 3.200 5.930 ( -1.895 2.033 -1.255) 3.050 5.954 ( 1.448 -0.605 5.406) 5.629 6.061 ( 2.541 -1.468 -0.225) 2.943 6.187 ( -0.322 2.111 3.416) 4.028 6.217 ( 1.481 -1.386 4.036) 4.517 7.007 ( 0.004 -0.694 3.937) 3.998 7.036 ( 1.324 0.387 4.569) 4.773 7.167 ( 0.702 0.790 3.108) 3.283 7.329 ( -3.660 -0.186 2.650) 4.523 7.668 ( 0.846 0.241 -7.118) 7.172 7.713 ( -0.254 -2.720 -4.531) 5.291 7.785 ( 4.032 2.434 -2.881) 5.521 7.950 ( -3.640 -0.486 -7.316) 8.186 8.082 ( -1.261 0.726 0.559) 1.559 8.095 ( -2.276 -0.211 -1.994) 3.033 8.192 ( 1.759 -2.590 -0.904) 3.259 8.208 ( 3.601 2.467 -0.389) 4.382 8.399 ( 0.824 -0.902 0.583) 1.353 8.448 ( 2.625 1.948 -0.391) 3.292 8.457 ( 3.487 -1.008 -0.225) 3.637 8.574 ( -2.136 -0.495 4.228) 4.763 8.629 ( -3.226 0.076 -3.096) 4.472 8.683 ( -3.922 0.631 -1.233) 4.159 8.720 ( 3.646 -0.500 -3.286) 4.934 8.963 ( -6.255 0.768 -0.446) 6.318 9.043 ( -0.336 -1.851 0.793) 2.041 9.085 ( -0.376 1.300 -0.300) 1.386 9.180 ( 3.188 0.149 -7.155) 7.835 9.267 ( 1.113 -0.111 -7.589) 7.671 9.470 ( 6.484 -3.596 1.953) 7.668 9.526 ( 9.902 4.306 0.005) 10.798 9.686 ( 1.422 -1.222 -2.889) 3.443 9.706 ( 3.294 1.044 -2.617) 4.335 9.857 ( -7.094 -0.320 1.514) 7.261 9.886 ( -3.207 -0.375 7.047) 7.751 9.982 ( -5.320 1.063 2.679) 6.050 10.101 ( -6.617 -1.882 1.156) 6.975 10.251 ( 3.179 1.511 1.588) 3.861 10.291 ( -5.430 -2.752 0.553) 6.112 10.337 ( -3.532 -0.203 3.332) 4.860 10.499 ( -2.314 6.339 3.152) 7.448 10.550 ( 2.460 -6.124 1.899) 6.867 10.608 ( -7.092 -0.005 8.276) 10.899 10.664 ( -2.037 1.796 3.972) 4.812 10.714 ( -0.372 2.809 2.423) 3.728 10.740 ( 2.873 -1.015 4.326) 5.291 10.845 ( -0.713 -1.630 3.093) 3.569 10.890 ( -2.744 3.562 2.959) 5.383 10.942 ( 1.124 -2.684 0.786) 3.014 10.978 ( 4.247 1.063 7.511) 8.694 11.056 ( 0.274 1.302 2.858) 3.153 11.068 ( 6.154 -2.050 7.553) 9.956 11.116 ( 4.494 -1.654 3.871) 6.158 11.206 ( 2.852 -0.537 4.141) 5.057 11.295 ( 2.470 -0.639 3.547) 4.369 11.395 ( 1.312 1.735 3.173) 3.847 11.444 ( 5.643 0.752 1.765) 5.960 11.573 ( 2.449 -1.375 3.037) 4.137 11.626 ( -0.399 -2.366 3.644) 4.363 11.699 ( 1.896 4.919 3.564) 6.364 11.728 ( 2.122 -2.005 5.270) 6.025 11.819 ( -3.014 0.571 1.021) 3.234 11.889 ( 1.992 0.361 -2.009) 2.852 11.997 ( -1.575 -0.978 12.980) 13.112 12.076 ( -3.018 2.172 4.140) 5.565 12.128 ( 1.714 -2.575 10.503) 10.949 12.258 ( -3.190 0.635 1.456) 3.563 12.310 ( -0.498 0.683 -5.626) 5.689 12.315 ( -0.906 -4.692 1.385) 4.976 12.358 ( -0.823 4.000 2.644) 4.865 12.409 ( -2.520 -1.410 9.553) 9.980 12.426 ( -0.204 2.243 -0.343) 2.278 12.476 ( -2.579 1.430 -0.004) 2.949 12.524 ( 2.695 -0.769 1.456) 3.159 12.575 ( -0.159 -2.536 4.673) 5.319 12.804 ( -0.129 4.864 7.882) 9.263 12.861 ( 1.459 -4.838 2.224) 5.521 12.997 ( 0.470 1.577 6.510) 6.715 13.097 ( 4.619 -0.822 6.005) 7.620 13.238 ( -3.945 0.425 -3.851) 5.529 13.308 ( 1.498 -0.267 -4.906) 5.137 13.403 ( -5.401 -1.059 -4.624) 7.189 13.475 ( -2.705 -0.135 -7.057) 7.559 13.576 ( 0.067 5.582 -2.876) 6.280 13.666 ( 2.018 -5.803 -2.007) 6.463 13.831 ( -3.767 0.222 -5.473) 6.648 13.851 ( -1.776 0.374 -7.891) 8.097 13.940 ( -0.668 -0.049 -2.795) 2.874 14.013 ( -0.317 2.047 -5.095) 5.501 14.239 ( 2.140 -3.343 -2.076) 4.480 14.290 ( 0.159 2.256 -4.324) 4.880 14.389 ( 2.632 0.259 -0.442) 2.681 14.500 ( -1.812 -1.447 -6.144) 6.567 14.567 ( 3.376 1.555 -3.601) 5.175 14.598 ( 2.897 -0.349 -7.583) 8.125 14.926 ( -5.824 -0.522 -4.179) 7.187 14.954 ( -4.989 0.351 -7.102) 8.686 15.249 ( 4.714 0.422 -4.740) 6.698 15.356 ( 0.368 -0.750 -12.715) 12.742 15.497 ( 3.053 0.935 -2.896) 4.311 15.601 ( 1.252 -0.646 -0.925) 1.685 15.610 ( -1.021 -0.460 0.747) 1.347 15.670 ( -1.229 0.568 -3.987) 4.211 15.937 ( -0.092 0.781 4.421) 4.490 15.938 ( -0.055 -0.789 4.285) 4.358 16.880 ( 3.494 -0.072 10.223) 10.804 17.076 ( -4.356 0.603 8.960) 9.981 17.161 ( 3.732 -0.758 7.337) 8.267 17.340 ( 2.741 0.169 7.461) 7.950 17.421 ( -7.309 1.615 4.454) 8.710 17.507 ( -2.529 -0.881 6.153) 6.711 17.519 ( 0.364 -2.011 3.520) 4.070 17.619 ( -4.293 1.290 2.869) 5.322 17.801 ( 1.269 -0.680 -10.032) 10.135 17.960 ( -6.925 1.468 -9.802) 12.091 18.160 ( 6.030 0.259 -9.596) 11.336 18.317 ( -1.034 -2.004 -5.556) 5.996 18.407 ( 2.136 -2.616 -6.546) 7.366 18.473 ( -1.155 4.809 -5.152) 7.142 18.626 ( 11.663 -1.321 -9.281) 14.964 18.792 ( 2.915 0.123 -9.764) 10.190 19.567 ( -1.801 -0.035 -1.701) 2.477 19.625 ( -4.665 0.118 -4.577) 6.536 19.698 ( 1.880 -0.094 -4.348) 4.738 19.826 ( -3.637 0.020 -5.965) 6.986 20.490 ( 0.319 -0.374 21.302) 21.308 20.500 ( 0.652 0.475 21.432) 21.448 20.530 ( 1.543 -0.039 22.542) 22.595 20.708 ( -6.375 -0.222 9.476) 11.423 20.900 ( -0.060 -0.147 -1.287) 1.296 20.902 ( 0.002 0.675 -1.309) 1.473 21.012 ( 4.103 -0.578 -3.536) 5.447 21.143 ( -2.235 0.217 -8.836) 9.117 21.514 ( 3.572 0.075 -14.585) 15.016 21.654 ( -2.135 -0.261 -15.656) 15.803 21.723 ( 4.287 0.194 -16.340) 16.895 21.897 ( -2.869 -0.016 -18.064) 18.291 ======================= Grid point 77 (21/30) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -8.591 -2.954 15.125) 17.643 1.740 ( 8.591 2.954 15.125) 17.643 1.892 ( -11.452 -0.972 13.246) 17.538 1.892 ( 11.453 0.972 13.246) 17.538 2.162 ( -1.091 -5.068 6.598) 8.391 2.162 ( 1.091 5.068 6.598) 8.391 2.301 ( -0.143 -3.756 0.946) 3.876 2.301 ( 0.143 3.756 0.946) 3.876 2.376 ( -5.036 -1.315 1.770) 5.498 2.376 ( 5.036 1.315 1.770) 5.498 2.557 ( -2.984 -5.613 -0.841) 6.412 2.557 ( 2.984 5.613 -0.841) 6.412 2.664 ( 0.001 -1.836 -1.141) 2.161 2.664 ( -0.001 1.836 -1.141) 2.161 2.752 ( -4.777 -2.420 3.146) 6.211 2.752 ( 4.777 2.420 3.146) 6.211 2.859 ( 1.098 -1.527 -2.670) 3.266 2.859 ( -1.098 1.527 -2.670) 3.266 2.909 ( -3.097 -2.922 0.392) 4.276 2.909 ( 3.097 2.922 0.392) 4.276 2.976 ( 1.685 -5.638 -5.687) 8.183 2.976 ( -1.685 5.638 -5.687) 8.183 3.123 ( -2.821 -2.830 -1.792) 4.379 3.123 ( 2.821 2.830 -1.792) 4.379 3.184 ( 0.634 -3.741 -2.896) 4.773 3.184 ( -0.634 3.741 -2.896) 4.773 3.216 ( 0.975 -5.299 -3.257) 6.296 3.216 ( -0.975 5.299 -3.257) 6.296 3.261 ( 0.603 -0.366 -4.782) 4.834 3.261 ( -0.603 0.366 -4.782) 4.834 3.383 ( -2.778 -3.457 -1.331) 4.630 3.383 ( 2.778 3.457 -1.331) 4.630 3.496 ( 1.663 -2.077 1.974) 3.313 3.496 ( -1.663 2.077 1.974) 3.313 3.558 ( -5.429 0.599 0.140) 5.464 3.558 ( 5.429 -0.599 0.140) 5.464 3.692 ( 5.473 -3.612 -4.739) 8.090 3.692 ( -5.473 3.612 -4.739) 8.090 3.843 ( -4.588 -1.157 3.038) 5.623 3.843 ( 4.588 1.157 3.038) 5.623 4.013 ( -3.408 -0.585 2.885) 4.503 4.013 ( 3.408 0.585 2.885) 4.503 4.203 ( -2.280 -3.332 -0.940) 4.145 4.203 ( 2.280 3.332 -0.940) 4.145 4.406 ( 1.115 -3.858 8.606) 9.497 4.406 ( -1.115 3.858 8.606) 9.497 4.516 ( -0.127 -5.595 4.836) 7.396 4.516 ( 0.127 5.595 4.836) 7.396 4.644 ( -2.289 -1.763 2.301) 3.693 4.644 ( 2.289 1.763 2.301) 3.693 4.807 ( -0.909 -1.435 1.892) 2.543 4.807 ( 0.909 1.435 1.892) 2.543 4.852 ( -3.926 -4.561 -0.711) 6.060 4.852 ( 3.926 4.561 -0.711) 6.060 5.058 ( -0.180 -1.035 -0.153) 1.061 5.058 ( 0.180 1.035 -0.153) 1.061 5.281 ( 0.910 -1.972 -2.457) 3.280 5.281 ( -0.910 1.972 -2.457) 3.280 5.327 ( 0.959 -3.136 1.122) 3.466 5.327 ( -0.959 3.136 1.122) 3.466 5.435 ( -2.841 -2.192 2.689) 4.484 5.435 ( 2.841 2.192 2.689) 4.484 5.658 ( -1.699 0.383 2.488) 3.037 5.658 ( 1.699 -0.383 2.488) 3.037 5.776 ( -4.853 -0.717 4.752) 6.830 5.776 ( 4.853 0.717 4.752) 6.830 5.889 ( 0.602 -6.712 2.031) 7.038 5.889 ( -0.602 6.712 2.031) 7.038 6.051 ( -3.181 -3.255 -0.955) 4.650 6.051 ( 3.181 3.255 -0.955) 4.650 6.209 ( -1.276 -5.111 5.746) 7.796 6.209 ( 1.276 5.111 5.746) 7.796 7.024 ( -0.024 -3.692 5.385) 6.529 7.024 ( 0.024 3.692 5.385) 6.529 7.236 ( -3.501 -4.121 1.606) 5.640 7.236 ( 3.501 4.121 1.606) 5.640 7.699 ( -0.874 -4.249 -5.854) 7.286 7.699 ( 0.874 4.249 -5.854) 7.286 7.862 ( -4.374 -1.441 -5.769) 7.381 7.862 ( 4.374 1.441 -5.769) 7.381 8.070 ( 0.191 -4.632 0.049) 4.636 8.070 ( -0.191 4.632 0.049) 4.636 8.232 ( 1.252 -3.693 -0.295) 3.911 8.232 ( -1.252 3.693 -0.295) 3.911 8.456 ( 2.578 -2.516 -0.251) 3.611 8.456 ( -2.578 2.516 -0.251) 3.611 8.525 ( -1.794 -2.010 0.029) 2.694 8.525 ( 1.794 2.010 0.029) 2.694 8.597 ( 2.109 -1.394 -0.685) 2.619 8.597 ( -2.109 1.394 -0.685) 2.619 8.830 ( -2.530 -5.497 -1.617) 6.264 8.830 ( 2.530 5.497 -1.617) 6.264 9.058 ( 0.507 -0.719 -0.874) 1.240 9.058 ( -0.507 0.719 -0.874) 1.240 9.253 ( -1.709 -1.924 -6.845) 7.313 9.253 ( 1.709 1.924 -6.845) 7.313 9.616 ( -4.815 -1.064 2.776) 5.659 9.616 ( 4.815 1.064 2.776) 5.659 9.723 ( -3.300 -4.827 -1.947) 6.163 9.723 ( 3.300 4.827 -1.947) 6.163 9.815 ( -6.815 -3.533 0.156) 7.678 9.815 ( 6.815 3.533 0.156) 7.678 9.946 ( -5.388 -1.327 5.000) 7.470 9.946 ( 5.388 1.327 5.000) 7.470 10.237 ( 1.191 -8.843 -0.659) 8.947 10.237 ( -1.191 8.843 -0.659) 8.947 10.389 ( -3.506 -5.228 1.671) 6.513 10.389 ( 3.506 5.228 1.671) 6.513 10.580 ( -3.790 -6.530 6.380) 9.884 10.580 ( 3.790 6.530 6.380) 9.884 10.647 ( 4.813 -4.179 3.271) 7.164 10.647 ( -4.813 4.179 3.271) 7.164 10.796 ( -1.306 -2.849 3.217) 4.492 10.796 ( 1.306 2.849 3.217) 4.492 10.926 ( -1.755 -1.074 4.083) 4.572 10.926 ( 1.755 1.074 4.083) 4.572 11.057 ( 1.291 -2.734 2.786) 4.111 11.057 ( -1.291 2.734 2.786) 4.111 11.160 ( -2.290 -1.782 6.028) 6.690 11.160 ( 2.290 1.782 6.028) 6.690 11.274 ( -4.286 -0.850 4.017) 5.935 11.274 ( 4.286 0.850 4.017) 5.935 11.436 ( -4.168 -0.996 5.065) 6.635 11.436 ( 4.168 0.996 5.065) 6.635 11.656 ( -5.461 0.752 0.714) 5.558 11.656 ( 5.461 -0.752 0.714) 5.558 11.703 ( 2.865 -5.139 0.818) 5.941 11.703 ( -2.865 5.139 0.818) 5.941 11.869 ( -5.634 -1.071 8.248) 10.046 11.869 ( 5.634 1.071 8.248) 10.046 12.002 ( -4.864 -0.848 4.144) 6.446 12.002 ( 4.864 0.848 4.144) 6.446 12.184 ( 0.708 -0.767 8.827) 8.889 12.184 ( -0.708 0.767 8.827) 8.889 12.304 ( 0.934 -3.181 3.743) 5.000 12.304 ( -0.934 3.181 3.743) 5.000 12.364 ( 1.720 -4.613 2.344) 5.453 12.364 ( -1.720 4.613 2.344) 5.453 12.427 ( -0.842 -5.499 -2.806) 6.230 12.427 ( 0.842 5.499 -2.806) 6.230 12.571 ( -0.799 -1.472 -2.558) 3.057 12.571 ( 0.799 1.472 -2.558) 3.057 12.823 ( -2.314 -4.450 7.145) 8.730 12.823 ( 2.314 4.450 7.145) 8.730 13.103 ( -4.311 -1.687 4.251) 6.285 13.103 ( 4.311 1.687 4.251) 6.285 13.228 ( -2.809 -1.105 -1.945) 3.591 13.228 ( 2.809 1.105 -1.945) 3.591 13.404 ( -0.537 -2.429 -5.353) 5.903 13.404 ( 0.537 2.429 -5.353) 5.903 13.630 ( -4.125 -7.922 -4.249) 9.890 13.630 ( 4.125 7.922 -4.249) 9.890 13.823 ( -0.909 -3.871 -4.228) 5.804 13.823 ( 0.909 3.871 -4.228) 5.804 13.960 ( 3.094 -2.737 -4.955) 6.451 13.960 ( -3.094 2.737 -4.955) 6.451 14.279 ( 0.835 -6.903 -3.058) 7.596 14.279 ( -0.835 6.903 -3.058) 7.596 14.453 ( -2.874 -2.083 -3.768) 5.176 14.453 ( 2.874 2.083 -3.768) 5.176 14.627 ( -0.947 -2.189 -4.032) 4.684 14.627 ( 0.947 2.189 -4.032) 4.684 14.870 ( -0.103 -3.011 -6.564) 7.222 14.870 ( 0.103 3.011 -6.564) 7.222 15.329 ( -1.765 -3.734 -8.910) 9.821 15.329 ( 1.765 3.734 -8.910) 9.821 15.565 ( -3.207 -2.130 -1.238) 4.044 15.565 ( 3.207 2.130 -1.238) 4.044 15.638 ( 1.257 -1.772 -0.957) 2.374 15.638 ( -1.257 1.772 -0.957) 2.374 15.937 ( -0.032 -1.639 3.199) 3.595 15.937 ( 0.032 1.639 3.199) 3.595 16.973 ( -4.460 -0.670 9.931) 10.907 16.973 ( 4.460 0.670 9.931) 10.907 17.267 ( -6.496 0.943 6.301) 9.099 17.267 ( 6.496 -0.943 6.301) 9.099 17.426 ( -4.664 -1.588 5.887) 7.677 17.426 ( 4.664 1.588 5.887) 7.677 17.546 ( 0.881 -2.668 2.824) 3.984 17.546 ( -0.881 2.668 2.824) 3.984 17.853 ( 0.547 -0.519 -9.215) 9.246 17.853 ( -0.547 0.519 -9.215) 9.246 18.265 ( -1.106 -14.382 -7.718) 16.359 18.265 ( 1.106 14.382 -7.718) 16.359 18.444 ( 1.106 -8.220 -4.862) 9.614 18.444 ( -1.106 8.220 -4.862) 9.614 18.801 ( -3.846 0.227 -10.586) 11.265 18.801 ( 3.846 -0.227 -10.586) 11.265 19.551 ( -0.810 -0.587 -3.936) 4.061 19.551 ( 0.810 0.587 -3.936) 4.061 19.751 ( -2.519 -0.985 -5.071) 5.748 19.751 ( 2.519 0.985 -5.071) 5.748 20.498 ( 0.246 -0.521 22.814) 22.822 20.498 ( -0.246 0.521 22.814) 22.822 20.595 ( -4.356 -0.649 15.648) 16.256 20.595 ( 4.356 0.649 15.648) 16.256 20.900 ( 0.087 -0.640 -1.399) 1.540 20.900 ( -0.087 0.640 -1.399) 1.540 21.086 ( -0.864 -3.213 -6.332) 7.153 21.086 ( 0.864 3.213 -6.332) 7.153 21.593 ( -3.689 -0.478 -15.129) 15.579 21.593 ( 3.689 0.478 -15.129) 15.579 21.819 ( -4.807 -0.109 -17.275) 17.932 21.819 ( 4.807 0.109 -17.275) 17.932 ======================= Grid point 81 (22/30) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 8.418 4.010 19.543) 21.653 1.713 ( 5.833 8.545 16.418) 19.406 1.913 ( -5.315 2.004 7.974) 9.790 2.052 ( 1.894 -3.992 8.708) 9.765 2.137 ( -2.715 -4.346 6.313) 8.131 2.196 ( -4.012 0.981 5.594) 6.953 2.248 ( 2.961 -0.295 0.444) 3.008 2.268 ( -0.462 1.206 1.734) 2.162 2.322 ( -0.534 -1.229 5.680) 5.836 2.379 ( -1.585 -4.204 3.676) 5.805 2.515 ( -1.224 0.886 2.774) 3.159 2.564 ( 0.512 -2.508 1.225) 2.838 2.619 ( 0.921 2.224 -1.798) 3.004 2.723 ( 0.938 0.751 2.357) 2.645 2.760 ( -1.915 -3.812 -2.952) 5.187 2.804 ( -1.872 -0.041 1.029) 2.137 2.840 ( -3.812 2.887 -4.435) 6.522 2.879 ( -1.127 -4.269 -2.163) 4.917 2.892 ( -1.128 1.210 -1.359) 2.141 2.945 ( -1.288 -1.471 -0.970) 2.182 2.984 ( 0.823 -5.808 0.459) 5.884 3.014 ( 6.112 -1.670 -3.130) 7.067 3.070 ( -5.092 2.846 -0.396) 5.847 3.104 ( -1.371 1.311 -1.360) 2.335 3.127 ( 0.077 -0.621 -2.261) 2.346 3.162 ( 0.422 0.125 -5.062) 5.081 3.198 ( -1.761 0.819 -5.794) 6.111 3.199 ( 0.612 1.677 -0.995) 2.044 3.287 ( 0.590 -0.862 -3.810) 3.950 3.326 ( 1.533 2.678 5.095) 5.957 3.395 ( 0.470 3.788 -4.488) 5.891 3.407 ( 1.242 1.248 1.748) 2.481 3.449 ( 2.682 0.333 -7.573) 8.040 3.457 ( 2.212 0.656 -6.131) 6.551 3.519 ( -0.524 1.006 -9.093) 9.164 3.598 ( -2.433 -2.740 -9.070) 9.782 3.671 ( 0.065 -3.734 -2.490) 4.489 3.775 ( -3.574 -7.276 5.174) 9.617 3.816 ( 0.802 2.664 4.040) 4.905 3.867 ( 1.304 -1.618 5.598) 5.971 3.980 ( 1.334 2.212 4.996) 5.624 4.074 ( -3.915 -0.693 -1.551) 4.268 4.154 ( -0.609 -3.313 7.109) 7.867 4.245 ( -4.833 0.370 4.662) 6.725 4.341 ( 0.882 1.017 8.057) 8.168 4.433 ( 0.285 6.291 5.071) 8.085 4.487 ( -3.574 -4.867 7.385) 9.540 4.595 ( 2.379 1.512 4.992) 5.733 4.662 ( 1.615 -0.512 -2.745) 3.226 4.675 ( 6.679 -2.884 4.702) 8.663 4.707 ( -0.791 4.086 1.615) 4.464 4.788 ( 1.092 0.062 -4.220) 4.359 4.835 ( -0.632 -2.228 0.579) 2.388 4.965 ( 4.013 8.024 0.108) 8.972 5.004 ( -2.856 1.183 -2.106) 3.741 5.141 ( 5.871 -1.097 -0.750) 6.019 5.231 ( -5.104 0.376 3.546) 6.226 5.266 ( 0.347 -1.159 2.662) 2.924 5.319 ( 2.141 -0.662 -2.259) 3.181 5.334 ( -0.410 0.578 0.665) 0.972 5.412 ( 2.246 -0.882 2.520) 3.489 5.446 ( -4.496 0.249 0.053) 4.503 5.636 ( 0.117 -0.312 -2.712) 2.733 5.659 ( 0.518 3.034 7.599) 8.199 5.716 ( 2.618 -1.184 3.965) 4.897 5.800 ( -6.150 -5.775 3.310) 9.062 5.907 ( -3.596 1.629 -0.127) 3.950 5.925 ( 1.357 -4.631 2.243) 5.321 6.017 ( 1.737 0.075 -1.216) 2.121 6.043 ( 2.536 6.742 5.549) 9.092 6.181 ( 0.546 -1.058 3.029) 3.255 6.283 ( 3.443 3.957 5.508) 7.606 6.974 ( -1.781 -1.287 5.640) 6.053 7.079 ( 1.738 2.522 3.870) 4.935 7.150 ( 0.192 -2.205 4.002) 4.573 7.319 ( -1.394 -0.752 2.100) 2.631 7.648 ( 0.439 0.176 -8.099) 8.112 7.726 ( -1.602 1.731 -5.985) 6.433 7.839 ( 5.238 1.774 -2.659) 6.136 7.930 ( -2.114 -0.881 -5.887) 6.317 8.016 ( -3.663 -4.098 -2.393) 5.995 8.132 ( 1.011 -0.519 0.232) 1.160 8.166 ( -1.244 1.171 -0.045) 1.709 8.263 ( 4.332 2.996 -0.167) 5.270 8.406 ( -0.255 1.881 -1.008) 2.150 8.461 ( 3.765 1.129 1.396) 4.171 8.494 ( 2.178 2.864 -0.986) 3.730 8.589 ( -0.810 0.932 2.310) 2.619 8.643 ( -1.303 -4.044 -2.683) 5.025 8.663 ( 0.285 -1.457 -0.055) 1.486 8.676 ( -2.273 0.985 -2.800) 3.739 8.968 ( -0.350 -1.600 -1.238) 2.053 9.047 ( -1.324 1.178 0.277) 1.794 9.103 ( 2.420 -0.119 -0.310) 2.443 9.142 ( -0.798 0.089 -7.213) 7.258 9.273 ( -0.339 -0.237 -6.692) 6.704 9.473 ( 0.496 3.020 -0.809) 3.166 9.595 ( 7.209 2.570 0.899) 7.706 9.688 ( -0.483 1.698 -1.949) 2.630 9.736 ( 2.966 0.523 -1.160) 3.227 9.826 ( -4.799 -4.241 2.920) 7.038 9.869 ( -2.211 -0.854 4.777) 5.333 9.919 ( -2.999 -3.590 2.542) 5.324 10.017 ( -7.856 -5.148 0.319) 9.398 10.118 ( -6.943 -7.925 0.531) 10.550 10.284 ( -3.232 -0.282 4.185) 5.295 10.344 ( -5.100 -3.574 7.326) 9.615 10.410 ( 5.889 -0.961 0.400) 5.980 10.597 ( -3.563 5.579 0.440) 6.634 10.666 ( 2.808 -0.545 3.398) 4.441 10.733 ( 4.047 -1.486 -0.521) 4.343 10.743 ( 0.802 -0.248 6.483) 6.537 10.772 ( 3.244 1.696 6.135) 7.144 10.857 ( 1.981 2.406 3.357) 4.580 10.879 ( 1.712 1.243 5.783) 6.158 10.951 ( -0.265 3.455 4.511) 5.688 10.982 ( 2.100 -1.197 1.994) 3.134 11.076 ( 3.636 3.661 3.295) 6.122 11.106 ( 1.604 3.932 5.842) 7.223 11.162 ( 0.779 4.974 2.301) 5.536 11.216 ( 1.886 -0.095 5.110) 5.448 11.325 ( 1.477 2.857 3.896) 5.052 11.398 ( 1.836 1.712 5.113) 5.696 11.462 ( 0.763 -1.464 2.158) 2.717 11.582 ( -3.436 -0.205 3.556) 4.949 11.632 ( 3.676 3.872 0.911) 5.416 11.688 ( 2.895 -0.902 6.962) 7.594 11.766 ( -0.195 1.234 -1.880) 2.257 11.849 ( 1.528 -2.139 3.523) 4.395 11.871 ( 2.422 3.141 4.979) 6.366 12.005 ( -3.991 0.759 3.800) 5.563 12.041 ( 2.254 -4.982 13.944) 14.978 12.113 ( -5.295 1.540 6.669) 8.654 12.211 ( -3.686 -5.417 5.542) 8.582 12.241 ( -1.924 -3.758 -5.248) 6.735 12.261 ( -4.337 -1.069 4.230) 6.152 12.332 ( -5.737 -5.297 10.947) 13.447 12.397 ( 3.739 1.222 0.332) 3.948 12.482 ( 2.260 -0.496 -5.802) 6.247 12.503 ( 3.404 0.094 1.645) 3.781 12.539 ( -0.212 4.466 -3.772) 5.849 12.613 ( 0.028 3.748 4.693) 6.006 12.766 ( 0.899 -3.398 5.939) 6.901 12.940 ( -1.036 7.257 2.442) 7.727 12.978 ( 4.536 -2.787 3.165) 6.193 13.102 ( 1.550 2.648 5.384) 6.197 13.272 ( 1.898 -1.622 -1.671) 3.004 13.282 ( -3.691 0.020 -3.490) 5.080 13.389 ( -4.776 -0.733 -4.693) 6.735 13.432 ( 0.197 -3.102 -4.757) 5.682 13.528 ( -0.456 -4.861 -2.534) 5.501 13.682 ( -4.470 1.508 -5.199) 7.020 13.800 ( 0.493 -0.408 -3.301) 3.362 13.860 ( 1.014 0.186 -4.706) 4.817 13.939 ( -2.911 -0.470 -4.152) 5.093 14.003 ( 3.022 -2.792 -5.667) 7.003 14.171 ( -5.076 -2.011 -2.939) 6.201 14.371 ( 2.914 3.855 -2.588) 5.482 14.395 ( 3.085 0.293 -3.277) 4.510 14.502 ( -2.869 0.933 -4.324) 5.273 14.575 ( 3.987 1.022 -2.887) 5.028 14.639 ( 2.609 2.825 -6.846) 7.853 14.844 ( -5.717 -5.246 -3.955) 8.710 14.931 ( -3.041 -3.111 -8.261) 9.336 15.272 ( 2.196 1.572 -8.772) 9.178 15.405 ( 2.388 4.261 -8.942) 10.189 15.505 ( 2.546 -0.472 -1.929) 3.229 15.600 ( -1.634 0.256 -0.449) 1.714 15.610 ( -0.252 1.163 1.769) 2.132 15.663 ( 0.099 -1.549 -4.438) 4.701 15.918 ( -0.760 -0.781 4.325) 4.461 15.958 ( 0.784 0.824 2.978) 3.188 16.912 ( 2.901 3.137 10.180) 11.040 17.087 ( 0.047 -2.301 9.019) 9.309 17.148 ( -0.336 2.475 7.672) 8.068 17.347 ( -1.860 -3.117 8.128) 8.902 17.373 ( -0.475 -2.516 3.573) 4.395 17.469 ( -3.149 0.743 4.655) 5.669 17.502 ( -2.321 -1.472 2.802) 3.925 17.588 ( -2.463 -4.559 2.657) 5.823 17.821 ( 1.055 2.874 -8.428) 8.967 17.973 ( 1.212 -6.825 -7.461) 10.184 18.021 ( -5.404 0.337 -9.599) 11.020 18.342 ( -2.440 -2.076 -1.076) 3.380 18.502 ( 4.029 9.732 -8.481) 13.523 18.592 ( 13.178 -0.224 -8.618) 15.747 18.649 ( 1.116 9.227 -9.944) 13.611 18.811 ( 1.696 1.367 -10.123) 10.355 19.552 ( -1.247 -1.145 -2.838) 3.304 19.636 ( -0.677 -2.856 -4.466) 5.345 19.646 ( -2.591 -0.470 -4.986) 5.639 19.785 ( -3.636 -3.700 -5.978) 7.915 20.494 ( -0.024 0.429 21.570) 21.574 20.513 ( 1.376 0.668 19.942) 20.000 20.530 ( 0.469 0.535 22.743) 22.755 20.661 ( -4.107 -3.699 12.305) 13.490 20.897 ( -0.050 -0.064 -1.315) 1.317 20.903 ( 0.371 -0.412 -1.679) 1.768 21.017 ( -0.360 0.597 -4.225) 4.283 21.143 ( 0.198 -0.189 -7.567) 7.571 21.554 ( 3.708 3.498 -14.986) 15.830 21.696 ( -1.317 2.985 -16.108) 16.436 21.706 ( 3.161 -0.979 -16.052) 16.390 21.870 ( -2.787 -2.727 -17.758) 18.181 ======================= Grid point 82 (23/30) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( -3.928 5.682 14.478) 16.042 1.848 ( 6.828 5.386 11.606) 14.503 1.896 ( -1.815 2.400 8.425) 8.946 1.982 ( 1.163 5.884 12.420) 13.793 2.069 ( -2.337 -2.790 10.780) 11.377 2.208 ( 3.314 -4.611 6.234) 8.433 2.247 ( -1.305 2.431 2.078) 3.454 2.285 ( -3.102 -5.688 3.909) 7.567 2.317 ( 0.665 -6.209 2.729) 6.815 2.377 ( -0.456 2.130 -0.120) 2.182 2.465 ( 0.397 -2.073 3.678) 4.241 2.548 ( -0.506 -5.396 4.609) 7.114 2.629 ( -0.466 -1.071 -4.600) 4.746 2.738 ( 1.293 4.447 -2.425) 5.228 2.773 ( -1.197 1.868 0.752) 2.343 2.782 ( 1.811 0.957 -1.643) 2.625 2.792 ( 1.971 -2.272 -3.375) 4.521 2.842 ( -0.151 -1.799 1.045) 2.086 2.915 ( -2.812 -2.736 -3.222) 5.077 2.918 ( 0.558 -0.296 -0.535) 0.828 2.973 ( -2.906 2.887 -1.667) 4.422 3.024 ( 2.575 0.115 -2.157) 3.361 3.059 ( -1.107 1.694 -2.994) 3.614 3.131 ( 0.695 -0.189 -4.311) 4.370 3.137 ( -2.070 -1.058 -4.609) 5.163 3.164 ( 3.358 -0.316 0.257) 3.383 3.179 ( -0.240 -2.709 -5.972) 6.562 3.215 ( 1.710 -2.548 -3.940) 4.994 3.289 ( -0.735 -0.223 -5.398) 5.453 3.342 ( -1.981 -0.744 -3.782) 4.334 3.395 ( 0.003 5.994 -2.806) 6.618 3.424 ( 5.318 -0.453 0.439) 5.355 3.474 ( -1.619 1.119 -8.226) 8.458 3.482 ( 0.340 -5.591 0.691) 5.644 3.528 ( 0.502 -1.545 -6.664) 6.860 3.569 ( -2.645 2.988 3.263) 5.155 3.630 ( -0.621 1.169 -4.871) 5.048 3.711 ( -2.554 0.451 0.257) 2.606 3.852 ( 1.756 -0.796 4.588) 4.976 3.866 ( -3.098 1.864 5.565) 6.636 3.973 ( 1.419 -1.538 8.218) 8.480 4.032 ( 1.896 -0.799 1.100) 2.333 4.167 ( -2.470 -0.565 3.697) 4.482 4.240 ( 3.589 -0.779 5.737) 6.812 4.359 ( 2.535 -4.913 6.196) 8.304 4.397 ( -3.711 -2.083 9.531) 10.438 4.499 ( 3.941 6.028 6.342) 9.596 4.601 ( -2.299 1.500 3.601) 4.529 4.652 ( -0.522 2.194 1.657) 2.798 4.662 ( -0.912 3.595 2.813) 4.655 4.759 ( -1.492 -5.126 -0.502) 5.362 4.806 ( 0.994 -0.185 0.621) 1.187 4.860 ( -2.425 2.720 -1.178) 3.830 4.939 ( 2.272 1.665 -1.495) 3.189 5.074 ( 4.662 4.395 1.910) 6.686 5.125 ( -4.678 2.664 -1.951) 5.727 5.227 ( 1.369 -1.298 5.625) 5.933 5.256 ( -0.369 -3.277 -0.906) 3.420 5.304 ( -0.626 2.047 -2.000) 2.929 5.375 ( -1.553 0.849 1.572) 2.368 5.411 ( 1.110 -0.836 -3.141) 3.434 5.429 ( 0.858 -2.018 0.611) 2.276 5.654 ( -0.234 -1.188 -2.692) 2.952 5.678 ( 1.484 1.113 0.563) 1.938 5.706 ( -0.692 -5.207 6.615) 8.447 5.753 ( -1.708 -0.631 6.193) 6.455 5.834 ( 1.114 0.678 2.732) 3.027 5.934 ( -0.522 -5.171 0.686) 5.242 6.021 ( -0.034 2.494 -1.718) 3.028 6.128 ( 2.403 4.098 3.008) 5.622 6.163 ( -2.177 0.391 5.383) 5.819 6.322 ( 0.194 5.159 6.563) 8.350 6.960 ( 0.203 -2.360 6.645) 7.055 7.090 ( 0.695 2.347 4.861) 5.442 7.150 ( -1.589 -3.606 3.726) 5.423 7.302 ( 0.500 1.648 1.367) 2.199 7.659 ( -0.516 1.655 -7.749) 7.941 7.738 ( 2.153 -0.711 -7.278) 7.623 7.856 ( -2.045 -1.055 -9.930) 10.193 7.916 ( 0.702 4.510 -0.348) 4.577 7.972 ( -0.181 -4.620 -0.228) 4.629 8.134 ( -0.675 1.463 0.795) 1.797 8.166 ( 1.070 -2.690 0.345) 2.916 8.312 ( -0.880 4.292 -0.952) 4.483 8.425 ( 1.852 0.690 -0.798) 2.131 8.506 ( -3.115 1.663 -2.003) 4.059 8.535 ( -0.464 2.466 -0.172) 2.515 8.564 ( 4.502 0.482 0.391) 4.545 8.598 ( -0.767 -1.137 -1.195) 1.819 8.615 ( -2.012 2.554 0.647) 3.315 8.716 ( 0.739 -4.737 -0.329) 4.806 8.939 ( -0.470 4.131 -2.907) 5.073 9.050 ( 0.602 0.277 0.024) 0.663 9.092 ( -0.501 2.641 -2.689) 3.802 9.186 ( 0.184 -3.635 -6.245) 7.229 9.256 ( 0.020 -1.746 -4.964) 5.262 9.527 ( 1.504 -7.814 -2.394) 8.309 9.642 ( -3.327 0.486 -0.422) 3.388 9.703 ( 1.127 6.043 2.661) 6.699 9.733 ( -0.121 -1.370 1.314) 1.902 9.750 ( -1.636 -3.482 0.593) 3.893 9.861 ( 1.913 -1.540 -0.249) 2.468 9.868 ( 1.750 -5.076 2.626) 5.977 9.980 ( -1.867 1.746 4.739) 5.384 10.019 ( 0.979 -9.533 -0.095) 9.583 10.236 ( 1.023 -3.686 6.449) 7.498 10.306 ( -0.807 -7.527 5.365) 9.278 10.503 ( -5.035 6.919 -0.927) 8.607 10.540 ( 6.440 4.581 -0.594) 7.926 10.675 ( -1.373 2.464 1.565) 3.225 10.707 ( 0.549 3.592 5.783) 6.830 10.761 ( -1.337 0.823 2.460) 2.918 10.816 ( -2.393 7.671 6.844) 10.555 10.844 ( 0.634 3.315 4.128) 5.333 10.921 ( 1.520 0.880 5.483) 5.757 10.952 ( -0.838 -0.157 4.065) 4.154 11.033 ( -0.599 -0.849 1.542) 1.860 11.118 ( 1.620 -4.258 3.682) 5.858 11.166 ( -1.924 3.725 3.749) 5.624 11.176 ( 2.855 5.918 3.341) 7.371 11.272 ( -2.001 3.513 4.921) 6.369 11.304 ( 1.612 2.476 4.691) 5.544 11.421 ( 0.447 -0.843 4.144) 4.252 11.461 ( 0.380 -0.211 3.925) 3.949 11.572 ( 1.085 -3.330 3.192) 4.739 11.676 ( -4.525 2.034 4.131) 6.456 11.712 ( 4.047 2.931 -0.951) 5.087 11.773 ( -4.343 -0.423 -1.350) 4.568 11.830 ( 2.958 -2.919 8.521) 9.481 11.912 ( -1.545 3.434 7.252) 8.172 11.983 ( 0.431 -0.327 9.073) 9.089 12.009 ( -0.934 0.003 2.490) 2.660 12.107 ( 3.898 -4.943 8.743) 10.773 12.155 ( -1.048 -7.961 8.323) 11.565 12.198 ( -1.066 -1.318 4.172) 4.504 12.247 ( 0.694 -3.349 3.233) 4.706 12.255 ( -0.001 -6.854 3.993) 7.933 12.449 ( -2.538 4.661 0.203) 5.311 12.473 ( 0.979 4.068 1.279) 4.375 12.493 ( -0.763 0.115 -7.184) 7.226 12.579 ( 1.245 1.098 -4.919) 5.191 12.628 ( 1.366 3.173 1.365) 3.715 12.757 ( -1.692 -2.085 6.856) 7.363 12.933 ( 0.991 6.743 1.724) 7.031 13.063 ( -0.034 0.021 0.410) 0.412 13.151 ( -4.589 1.169 2.614) 5.410 13.192 ( 5.556 -0.894 0.298) 5.635 13.289 ( -1.606 1.033 -0.967) 2.141 13.342 ( 1.536 -1.210 -3.622) 4.116 13.424 ( -1.140 -2.008 -4.858) 5.379 13.504 ( -1.317 -3.048 -0.694) 3.392 13.648 ( 1.805 -7.769 -7.753) 11.124 13.821 ( 0.683 5.558 -0.179) 5.603 13.871 ( -2.339 1.262 -4.336) 5.086 13.907 ( 2.758 -1.670 -4.161) 5.264 13.999 ( -3.099 1.250 -6.360) 7.185 14.136 ( 1.536 -7.320 -3.262) 8.160 14.389 ( 0.630 3.529 -3.108) 4.745 14.438 ( -2.955 1.094 -4.704) 5.662 14.484 ( 3.116 -0.298 -1.609) 3.519 14.614 ( -1.412 1.393 -2.101) 2.889 14.676 ( 0.288 2.804 -5.598) 6.267 14.780 ( 0.257 -4.809 -5.183) 7.074 14.880 ( 0.012 -1.960 -9.323) 9.526 15.297 ( -0.280 0.199 -11.519) 11.524 15.437 ( 1.196 5.959 -5.459) 8.169 15.529 ( -2.773 -1.519 0.562) 3.211 15.592 ( 2.066 -1.752 -2.803) 3.897 15.611 ( 1.075 1.835 0.251) 2.141 15.653 ( -1.333 -0.532 -1.910) 2.389 15.910 ( -0.003 -1.017 3.746) 3.882 15.967 ( 0.014 1.158 2.077) 2.378 16.970 ( 0.533 1.206 10.250) 10.334 17.035 ( -1.100 4.178 9.254) 10.213 17.218 ( 4.805 -3.022 7.292) 9.241 17.245 ( -4.700 -3.540 6.742) 8.949 17.406 ( -2.464 0.015 4.579) 5.200 17.442 ( 4.541 -0.539 3.815) 5.955 17.478 ( -0.275 -2.007 3.557) 4.094 17.539 ( -1.326 -3.351 2.048) 4.146 17.856 ( 2.764 2.112 -9.500) 10.117 17.903 ( -3.866 2.128 -6.348) 7.731 18.031 ( 0.958 -8.677 -8.047) 11.873 18.318 ( 0.105 -4.370 0.409) 4.390 18.564 ( 2.147 14.108 -8.790) 16.760 18.626 ( -2.928 9.087 -9.585) 13.528 18.790 ( 2.505 -0.734 -11.250) 11.549 18.811 ( -1.685 0.220 -9.695) 9.843 19.539 ( 0.170 -0.213 -5.349) 5.356 19.570 ( -0.312 1.155 -3.845) 4.027 19.672 ( 0.242 -5.646 -5.673) 8.008 19.727 ( -0.113 -3.393 -5.096) 6.123 20.496 ( 0.140 0.233 21.801) 21.803 20.518 ( -0.117 1.339 21.794) 21.836 20.561 ( -0.453 -1.893 17.160) 17.270 20.597 ( 0.514 -0.781 17.487) 17.512 20.894 ( -0.004 0.238 -1.355) 1.375 20.906 ( -0.336 -0.163 -2.023) 2.057 21.016 ( 0.425 -3.083 -4.826) 5.742 21.143 ( -0.172 1.897 -6.395) 6.673 21.625 ( -0.931 3.657 -16.003) 16.442 21.646 ( 1.156 4.030 -15.145) 15.714 21.791 ( -2.537 -2.631 -17.189) 17.573 21.797 ( 2.318 -2.346 -16.768) 17.089 ======================= Grid point 89 (24/30) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 0.000 0.000 4.740) 4.740 1.936 ( -0.000 -0.000 9.738) 9.738 1.936 ( 0.000 0.000 9.738) 9.738 1.961 ( 0.000 -0.000 8.976) 8.976 2.171 ( 0.000 -0.008 12.634) 12.634 2.171 ( 0.004 0.000 12.634) 12.634 2.171 ( -0.005 0.008 10.861) 10.861 2.183 ( -0.000 0.000 5.741) 5.741 2.279 ( 0.000 0.000 0.319) 0.319 2.421 ( -0.000 0.000 -2.107) 2.107 2.445 ( 0.000 -0.000 3.524) 3.524 2.445 ( 0.000 0.000 3.524) 3.524 2.635 ( 0.000 0.000 -6.096) 6.096 2.775 ( -0.000 -0.000 -1.177) 1.177 2.775 ( 0.000 0.000 -1.177) 1.177 2.779 ( 0.000 -0.000 -3.238) 3.238 2.815 ( -0.000 0.000 6.921) 6.921 2.840 ( 0.000 0.000 -4.900) 4.900 2.840 ( 0.000 0.000 -4.900) 4.900 2.889 ( 0.000 0.000 -1.119) 1.119 3.040 ( 0.000 0.000 -2.046) 2.046 3.076 ( 0.000 -0.000 -9.797) 9.797 3.094 ( -0.000 0.000 0.338) 0.338 3.094 ( 0.000 0.000 0.338) 0.338 3.137 ( 0.000 -0.000 -6.435) 6.435 3.137 ( 0.000 0.000 -6.435) 6.435 3.148 ( -0.000 -0.000 -0.495) 0.495 3.196 ( 0.000 -0.000 -2.449) 2.449 3.312 ( 0.000 -0.000 -3.460) 3.460 3.312 ( 0.000 0.000 -3.460) 3.460 3.314 ( -0.000 -0.000 -1.478) 1.478 3.437 ( 0.000 0.000 -11.563) 11.563 3.479 ( 0.000 0.000 0.455) 0.455 3.499 ( 0.000 0.000 -10.791) 10.791 3.499 ( 0.000 0.000 -10.791) 10.791 3.654 ( 0.000 0.000 -1.619) 1.619 3.654 ( 0.000 0.000 -1.619) 1.619 3.723 ( 0.000 0.000 7.886) 7.886 3.836 ( 0.000 0.000 5.639) 5.639 3.896 ( 0.000 -0.000 11.131) 11.131 3.962 ( -0.000 0.000 6.521) 6.521 3.962 ( 0.000 0.000 6.521) 6.521 4.214 ( -0.000 0.000 10.707) 10.707 4.233 ( 0.000 -0.000 5.654) 5.654 4.233 ( 0.000 -0.000 5.654) 5.654 4.408 ( 0.000 0.000 8.295) 8.295 4.617 ( 0.000 -0.000 4.112) 4.112 4.617 ( 0.000 0.000 4.112) 4.112 4.633 ( -0.000 0.000 2.690) 2.690 4.653 ( 0.000 0.000 0.659) 0.659 4.730 ( 0.000 0.000 5.534) 5.534 4.887 ( 0.000 -0.000 -2.042) 2.042 4.887 ( 0.000 -0.000 -2.042) 2.042 4.888 ( -0.000 0.000 -3.272) 3.272 5.083 ( 0.000 0.000 4.976) 4.976 5.184 ( 0.000 0.000 -7.792) 7.792 5.234 ( 0.000 0.000 5.457) 5.457 5.234 ( 0.000 0.000 5.457) 5.457 5.328 ( -0.000 -0.000 -1.380) 1.380 5.394 ( -0.000 -0.000 -3.086) 3.086 5.394 ( -0.000 0.000 -3.086) 3.086 5.405 ( 0.000 0.000 -2.139) 2.139 5.601 ( 0.000 0.000 2.928) 2.928 5.636 ( 0.000 0.000 -4.432) 4.432 5.748 ( 0.000 0.000 5.721) 5.721 5.748 ( 0.000 0.000 5.721) 5.721 5.840 ( 0.000 0.000 2.580) 2.580 5.846 ( 0.000 0.000 -0.029) 0.029 6.049 ( 0.000 0.000 -1.901) 1.901 6.176 ( 0.000 0.000 4.693) 4.693 6.176 ( 0.000 0.000 4.693) 4.693 6.379 ( 0.000 0.000 7.598) 7.598 6.937 ( 0.000 0.000 7.544) 7.544 7.111 ( 0.000 0.000 4.823) 4.823 7.111 ( 0.000 0.000 4.823) 4.823 7.314 ( 0.000 0.000 1.525) 1.525 7.724 ( 0.000 0.000 -7.594) 7.594 7.724 ( 0.000 0.000 -7.594) 7.594 7.800 ( -0.000 -0.000 -13.607) 13.607 7.922 ( 0.000 0.000 1.548) 1.548 7.982 ( 0.000 0.000 1.285) 1.285 8.138 ( 0.000 0.000 0.641) 0.641 8.138 ( -0.000 0.000 0.641) 0.641 8.368 ( 0.000 0.000 -2.080) 2.080 8.472 ( 0.000 0.000 -3.434) 3.434 8.510 ( 0.000 0.000 -1.557) 1.557 8.510 ( 0.000 0.000 -1.557) 1.557 8.603 ( 0.000 0.000 -1.606) 1.606 8.615 ( -0.000 -0.000 -2.072) 2.072 8.638 ( 0.000 -0.000 3.730) 3.730 8.638 ( -0.000 0.000 3.730) 3.730 8.981 ( 0.000 0.000 -4.624) 4.624 9.058 ( 0.000 0.000 0.409) 0.409 9.143 ( 0.000 0.000 -6.825) 6.825 9.143 ( 0.000 0.000 -6.825) 6.825 9.217 ( 0.000 0.000 0.282) 0.282 9.435 ( 0.000 0.000 -3.064) 3.064 9.664 ( 0.000 -0.000 -2.726) 2.726 9.708 ( 0.000 0.000 2.595) 2.595 9.708 ( 0.000 0.000 2.595) 2.595 9.789 ( 0.000 0.000 1.721) 1.721 9.828 ( 0.000 0.000 -0.672) 0.672 9.828 ( 0.000 0.000 -0.672) 0.672 9.871 ( 0.000 0.000 2.612) 2.612 10.020 ( 0.000 0.000 6.834) 6.834 10.200 ( 0.000 0.000 5.987) 5.987 10.200 ( 0.000 0.000 5.987) 5.987 10.607 ( -0.000 0.000 -1.425) 1.425 10.607 ( 0.000 0.000 -1.425) 1.425 10.690 ( 0.000 -0.000 -3.462) 3.462 10.707 ( 0.000 0.000 11.630) 11.630 10.772 ( 0.000 0.000 4.034) 4.034 10.901 ( 0.000 0.000 1.512) 1.512 10.934 ( -0.000 0.000 3.258) 3.258 10.934 ( 0.000 0.000 3.258) 3.258 10.939 ( 0.000 -0.000 14.305) 14.305 11.010 ( 0.000 -0.000 0.625) 0.625 11.010 ( -0.000 0.000 0.625) 0.625 11.266 ( 0.000 -0.000 4.031) 4.031 11.266 ( 0.000 0.000 4.031) 4.031 11.286 ( -0.000 -0.000 3.769) 3.769 11.362 ( -0.000 0.000 5.484) 5.484 11.435 ( 0.000 0.000 1.390) 1.390 11.435 ( 0.000 0.000 1.390) 1.390 11.548 ( 0.000 0.000 4.817) 4.817 11.699 ( 0.000 0.000 14.503) 14.503 11.750 ( 0.000 -0.000 -4.794) 4.794 11.750 ( 0.000 0.000 -4.794) 4.794 11.776 ( 0.000 0.000 6.997) 6.997 11.974 ( -0.000 0.000 16.980) 16.980 11.984 ( 0.000 -0.000 5.435) 5.435 11.984 ( -0.000 0.000 5.435) 5.435 12.066 ( 0.000 0.000 1.449) 1.449 12.066 ( 0.000 0.000 1.449) 1.449 12.143 ( 0.000 0.000 18.458) 18.458 12.184 ( 0.000 0.000 -0.484) 0.484 12.219 ( 0.000 0.000 2.768) 2.768 12.486 ( 0.000 0.000 -11.648) 11.648 12.518 ( -0.000 -0.000 0.848) 0.848 12.518 ( -0.000 0.000 0.848) 0.848 12.575 ( 0.000 0.000 -0.976) 0.976 12.649 ( 0.000 0.000 1.185) 1.185 12.743 ( 0.000 0.000 5.144) 5.144 13.071 ( 0.000 -0.000 -7.775) 7.775 13.071 ( 0.000 0.000 -7.775) 7.775 13.100 ( -0.000 -0.000 4.396) 4.396 13.186 ( 0.000 0.000 7.067) 7.067 13.313 ( 0.000 0.000 -1.194) 1.194 13.372 ( 0.000 0.000 -0.154) 0.154 13.372 ( 0.000 0.000 -0.154) 0.154 13.435 ( -0.000 -0.000 -2.292) 2.292 13.564 ( 0.000 0.000 -7.005) 7.005 13.866 ( 0.000 -0.000 -2.557) 2.557 13.866 ( 0.000 0.000 -2.557) 2.557 13.967 ( -0.000 0.000 0.047) 0.047 14.012 ( 0.000 0.000 -6.220) 6.220 14.012 ( 0.000 0.000 -6.220) 6.220 14.423 ( -0.000 -0.000 -10.083) 10.083 14.465 ( -0.000 -0.000 1.458) 1.458 14.465 ( 0.000 0.000 1.458) 1.458 14.629 ( 0.000 0.000 -4.295) 4.295 14.729 ( 0.000 -0.000 -3.719) 3.719 14.729 ( -0.000 0.000 -3.719) 3.719 14.835 ( 0.000 0.000 -12.850) 12.850 15.306 ( 0.000 0.000 -13.159) 13.159 15.510 ( 0.000 -0.000 2.565) 2.565 15.510 ( 0.000 0.000 2.565) 2.565 15.577 ( 0.000 0.000 -12.437) 12.437 15.634 ( 0.000 0.000 0.443) 0.443 15.634 ( 0.000 0.000 0.443) 0.443 15.899 ( 0.000 0.000 3.689) 3.689 15.978 ( 0.000 0.000 1.500) 1.500 16.992 ( 0.000 0.000 10.423) 10.423 17.104 ( 0.000 0.000 8.405) 8.405 17.178 ( 0.000 0.000 7.836) 7.836 17.178 ( 0.000 0.000 7.836) 7.836 17.401 ( 0.000 0.000 0.809) 0.809 17.458 ( -0.000 -0.000 1.155) 1.155 17.468 ( 0.000 0.000 4.957) 4.957 17.468 ( 0.000 0.000 4.957) 4.957 17.903 ( -0.000 0.000 -14.616) 14.616 17.925 ( 0.000 -0.000 -4.336) 4.336 17.925 ( 0.000 0.000 -4.336) 4.336 18.274 ( 0.000 0.000 2.801) 2.801 18.746 ( -0.000 -0.000 -13.415) 13.415 18.757 ( 0.000 -0.000 -11.133) 11.133 18.757 ( 0.000 0.000 -11.133) 11.133 18.790 ( 0.000 -0.000 -5.699) 5.699 19.546 ( 0.000 0.000 -8.175) 8.175 19.589 ( 0.000 0.000 -4.858) 4.858 19.589 ( -0.000 0.000 -4.858) 4.858 19.673 ( 0.000 0.000 -4.123) 4.123 20.501 ( 0.000 0.000 20.292) 20.292 20.539 ( 0.000 0.000 19.395) 19.395 20.539 ( 0.000 0.000 19.395) 19.395 20.581 ( 0.000 0.000 20.465) 20.465 20.902 ( 0.000 0.000 -2.178) 2.178 20.902 ( 0.000 0.000 -2.178) 2.178 20.980 ( 0.000 0.000 -3.369) 3.369 21.161 ( 0.000 0.000 -6.136) 6.136 21.700 ( 0.000 -0.000 -17.386) 17.386 21.731 ( -1.820 -3.640 -15.908) 16.420 21.731 ( -0.000 0.000 -16.208) 16.208 21.731 ( 1.820 3.640 -15.833) 16.348 ======================= Grid point 100 (25/30) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( -0.000 0.000 7.815) 7.815 1.883 ( 0.000 0.000 7.815) 7.815 2.112 ( -0.000 0.000 1.272) 1.272 2.135 ( -0.000 0.000 -0.405) 0.405 2.259 ( -0.000 0.000 6.577) 6.577 2.259 ( 0.000 0.000 6.577) 6.577 2.351 ( -0.000 0.000 2.283) 2.283 2.351 ( 0.000 0.000 2.283) 2.283 2.383 ( 0.000 0.000 9.580) 9.580 2.486 ( 0.000 0.000 2.386) 2.386 2.486 ( 0.000 0.000 2.386) 2.386 2.558 ( 0.000 -0.000 -4.725) 4.725 2.632 ( 0.000 -0.000 8.582) 8.582 2.736 ( 0.000 0.000 -13.440) 13.440 2.736 ( 0.000 0.000 -13.440) 13.440 2.786 ( -0.000 0.000 -0.354) 0.354 2.805 ( 0.000 0.000 -6.596) 6.596 2.887 ( 0.000 0.000 4.859) 4.859 2.887 ( -0.000 0.000 4.859) 4.859 2.890 ( 0.000 0.000 -5.914) 5.914 3.008 ( -0.000 0.000 -0.328) 0.328 3.008 ( 0.000 0.000 -0.328) 0.328 3.016 ( 0.000 0.000 4.356) 4.356 3.090 ( 0.000 -0.000 -6.643) 6.643 3.090 ( 0.000 0.000 -6.643) 6.643 3.119 ( -0.000 0.000 0.630) 0.630 3.165 ( 0.000 0.000 -4.104) 4.104 3.165 ( 0.000 0.000 -4.104) 4.104 3.175 ( 0.000 -0.000 -4.049) 4.049 3.192 ( 0.000 0.000 -1.640) 1.640 3.314 ( 0.000 0.000 -2.649) 2.649 3.314 ( 0.000 0.000 -2.649) 2.649 3.370 ( -0.000 0.000 9.728) 9.728 3.451 ( 0.000 0.000 5.472) 5.472 3.517 ( 0.000 0.000 -3.952) 3.952 3.647 ( 0.000 0.000 -1.405) 1.405 3.740 ( 0.000 0.000 1.970) 1.970 3.797 ( 0.000 -0.000 6.118) 6.118 3.837 ( 0.000 0.000 -0.586) 0.586 3.837 ( 0.000 0.000 -0.586) 0.586 4.032 ( 0.000 0.000 -0.165) 0.165 4.049 ( 0.000 0.000 -3.359) 3.359 4.342 ( 0.000 0.000 9.720) 9.720 4.493 ( 0.000 0.000 6.539) 6.539 4.493 ( -0.000 0.000 6.539) 6.539 4.548 ( 0.000 0.000 -7.179) 7.179 4.596 ( 0.000 0.000 4.036) 4.036 4.596 ( -0.000 0.000 4.036) 4.036 4.628 ( 0.000 0.000 -1.171) 1.171 4.669 ( 0.000 -0.000 -1.218) 1.218 4.669 ( 0.000 0.000 -1.218) 1.218 4.675 ( -0.000 0.000 -5.901) 5.901 4.688 ( 0.000 0.000 6.323) 6.323 4.832 ( 0.000 -0.000 -8.041) 8.041 5.034 ( -0.000 0.000 -0.281) 0.281 5.034 ( -0.000 0.000 -0.281) 0.281 5.279 ( -0.000 0.000 0.168) 0.168 5.279 ( -0.000 0.000 0.168) 0.168 5.298 ( 0.000 0.000 5.045) 5.045 5.399 ( 0.000 0.000 -3.384) 3.384 5.500 ( 0.000 0.000 2.868) 2.868 5.544 ( 0.000 0.000 -0.601) 0.601 5.659 ( 0.000 0.000 5.454) 5.454 5.743 ( 0.000 0.000 1.043) 1.043 5.743 ( 0.000 0.000 1.043) 1.043 5.778 ( 0.000 0.000 -4.644) 4.644 5.989 ( 0.000 0.000 3.822) 3.822 6.020 ( 0.000 0.000 2.606) 2.606 6.056 ( 0.000 0.000 1.426) 1.426 6.056 ( 0.000 0.000 1.426) 1.426 6.188 ( 0.000 -0.000 -0.449) 0.449 6.214 ( 0.000 0.000 -0.687) 0.687 7.112 ( 0.000 -0.000 5.155) 5.155 7.112 ( 0.000 0.000 5.155) 5.155 7.368 ( 0.000 -0.000 14.070) 14.070 7.445 ( 0.000 -0.000 4.075) 4.075 7.560 ( 0.000 0.000 -5.135) 5.135 7.606 ( 0.000 0.000 -5.083) 5.083 7.606 ( 0.000 0.000 -5.083) 5.083 7.717 ( 0.000 0.000 -17.195) 17.195 8.126 ( 0.000 0.000 0.355) 0.355 8.126 ( 0.000 0.000 0.355) 0.355 8.150 ( 0.000 0.000 0.564) 0.564 8.158 ( 0.000 0.000 0.166) 0.166 8.436 ( 0.000 -0.000 1.395) 1.395 8.436 ( 0.000 0.000 1.395) 1.395 8.465 ( 0.000 0.000 5.857) 5.857 8.592 ( 0.000 0.000 -2.635) 2.635 8.592 ( 0.000 -0.000 -2.635) 2.635 8.620 ( 0.000 0.000 -8.670) 8.670 8.790 ( 0.000 0.000 12.006) 12.006 9.025 ( 0.000 0.000 -10.106) 10.106 9.043 ( 0.000 0.000 0.171) 0.171 9.074 ( 0.000 -0.000 -4.044) 4.044 9.082 ( 0.000 0.000 0.335) 0.335 9.082 ( 0.000 -0.000 0.335) 0.335 9.420 ( 0.000 0.000 0.740) 0.740 9.420 ( 0.000 0.000 0.740) 0.740 9.638 ( 0.000 -0.000 -0.585) 0.585 9.638 ( 0.000 0.000 -0.585) 0.585 9.967 ( 0.000 0.000 3.053) 3.053 10.028 ( 0.000 0.000 -3.007) 3.007 10.143 ( 0.000 0.000 -0.970) 0.970 10.143 ( 0.000 -0.000 -0.970) 0.970 10.170 ( 0.000 0.000 11.192) 11.192 10.372 ( 0.000 0.000 -7.762) 7.762 10.538 ( 0.000 0.000 3.766) 3.766 10.578 ( 0.000 -0.000 5.553) 5.553 10.578 ( 0.000 -0.000 5.553) 5.553 10.631 ( 0.000 0.000 -5.561) 5.561 10.674 ( 0.000 0.000 -1.594) 1.594 10.674 ( 0.000 0.000 -1.594) 1.594 10.887 ( 0.000 -0.000 3.419) 3.419 10.921 ( 0.000 0.000 -0.306) 0.306 11.025 ( 0.000 -0.000 1.718) 1.718 11.025 ( 0.000 -0.000 1.718) 1.718 11.055 ( 0.000 -0.000 3.987) 3.987 11.071 ( 0.000 0.000 4.884) 4.884 11.107 ( 0.000 -0.000 1.987) 1.987 11.107 ( 0.000 0.000 1.987) 1.987 11.240 ( 0.000 -0.000 3.569) 3.569 11.247 ( 0.000 0.000 -0.236) 0.236 11.440 ( 0.000 0.000 4.810) 4.810 11.440 ( 0.000 -0.000 4.810) 4.810 11.666 ( 0.000 -0.000 -5.136) 5.136 11.666 ( 0.000 0.000 -5.136) 5.136 11.667 ( 0.000 -0.000 9.933) 9.933 11.806 ( 0.000 0.000 0.276) 0.276 11.806 ( 0.000 0.000 0.276) 0.276 11.849 ( 0.000 -0.000 1.556) 1.556 12.023 ( 0.000 0.000 -5.674) 5.674 12.142 ( 0.000 0.000 -9.079) 9.079 12.197 ( 0.000 0.000 3.850) 3.850 12.212 ( 0.000 0.000 3.682) 3.682 12.212 ( 0.000 0.000 3.682) 3.682 12.304 ( 0.000 0.000 -6.778) 6.778 12.388 ( 0.000 -0.000 0.481) 0.481 12.388 ( 0.000 0.000 0.481) 0.481 12.530 ( 0.000 0.000 1.123) 1.123 12.530 ( 0.000 0.000 1.123) 1.123 12.783 ( 0.000 0.000 6.140) 6.140 12.789 ( 0.000 0.000 4.855) 4.855 12.866 ( -0.000 0.000 0.120) 0.120 12.866 ( 0.000 0.000 0.120) 0.120 13.183 ( 0.000 0.000 -2.128) 2.128 13.183 ( 0.000 0.000 -2.128) 2.128 13.291 ( 0.000 -0.000 19.698) 19.698 13.358 ( 0.000 0.000 -3.550) 3.550 13.358 ( 0.000 0.000 -3.550) 3.550 13.386 ( 0.000 0.000 15.885) 15.885 13.613 ( 0.000 0.000 1.239) 1.239 13.625 ( 0.000 0.000 0.029) 0.029 13.790 ( 0.000 0.000 -2.423) 2.423 13.790 ( 0.000 0.000 -2.423) 2.423 13.951 ( -0.000 0.000 2.794) 2.794 13.955 ( 0.000 0.000 4.271) 4.271 14.138 ( 0.000 0.000 -11.713) 11.713 14.158 ( 0.000 0.000 -6.207) 6.207 14.343 ( 0.000 -0.000 -4.070) 4.070 14.354 ( 0.000 -0.000 -6.328) 6.328 14.461 ( 0.000 0.000 -1.726) 1.726 14.461 ( 0.000 0.000 -1.726) 1.726 14.925 ( 0.000 0.000 -2.390) 2.390 14.925 ( 0.000 -0.000 -2.390) 2.390 15.027 ( -0.000 0.000 -6.694) 6.694 15.068 ( 0.000 0.000 -9.784) 9.784 15.499 ( -0.000 0.000 4.980) 4.980 15.573 ( 0.000 0.000 -1.903) 1.903 15.628 ( 0.000 -0.000 0.117) 0.117 15.636 ( 0.000 0.000 -0.945) 0.945 16.016 ( 0.000 -0.000 2.089) 2.089 16.016 ( 0.000 0.000 2.089) 2.089 17.079 ( 0.000 -0.000 12.893) 12.893 17.257 ( 0.000 0.000 4.471) 4.471 17.257 ( 0.000 0.000 4.471) 4.471 17.309 ( 0.000 -0.000 -7.878) 7.878 17.546 ( 0.000 0.000 1.370) 1.370 17.599 ( 0.000 0.000 -5.751) 5.751 17.620 ( 0.000 0.000 2.515) 2.515 17.620 ( 0.000 0.000 2.515) 2.515 17.816 ( -0.000 0.000 11.951) 11.951 17.891 ( 0.000 0.000 -6.613) 6.613 17.891 ( 0.000 0.000 -6.613) 6.613 18.084 ( 0.000 0.000 -14.454) 14.454 18.384 ( 0.000 0.000 7.534) 7.534 18.420 ( -0.000 0.000 -1.413) 1.413 18.420 ( 0.000 0.000 -1.413) 1.413 18.565 ( 0.000 0.000 -9.937) 9.937 19.617 ( 0.000 0.000 -1.720) 1.720 19.617 ( 0.000 0.000 -1.720) 1.720 19.626 ( -0.000 0.000 4.237) 4.237 19.738 ( -0.000 0.000 -6.522) 6.522 20.858 ( 0.000 0.000 14.245) 14.245 20.858 ( -0.000 0.000 14.245) 14.245 20.886 ( 0.000 0.000 1.074) 1.074 20.886 ( 0.000 0.000 1.074) 1.074 20.914 ( 0.000 0.000 3.907) 3.907 20.977 ( 0.000 0.000 6.801) 6.801 21.002 ( 0.000 0.000 -0.988) 0.988 21.014 ( -0.000 0.000 15.260) 15.260 21.221 ( 0.000 0.000 -8.135) 8.135 21.357 ( -0.000 0.000 -14.555) 14.555 21.357 ( 0.000 0.000 -14.555) 14.555 21.521 ( 0.000 0.000 -22.044) 22.044 ======================= Grid point 101 (26/30) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 1.398 -1.059 5.956) 6.209 1.959 ( 6.797 1.373 7.051) 9.890 2.051 ( -4.990 -0.419 4.590) 6.793 2.147 ( 0.714 -0.005 2.915) 3.002 2.259 ( -0.113 0.550 5.028) 5.059 2.296 ( 2.028 -0.188 3.154) 3.754 2.326 ( -1.223 0.040 6.399) 6.515 2.364 ( -0.510 -2.200 3.969) 4.567 2.379 ( 0.436 1.259 3.695) 3.927 2.472 ( -0.822 3.727 1.101) 3.972 2.496 ( -0.134 -3.892 -1.553) 4.192 2.585 ( 0.293 2.406 0.075) 2.425 2.606 ( -0.985 -1.561 0.558) 1.929 2.685 ( -4.551 -1.212 -5.934) 7.576 2.740 ( -0.678 -0.608 -6.415) 6.479 2.765 ( -0.409 3.324 -1.972) 3.886 2.791 ( -0.408 0.645 -5.359) 5.413 2.851 ( -2.575 -0.529 -0.675) 2.714 2.867 ( -1.538 -3.184 -4.050) 5.376 2.891 ( -0.280 2.630 0.413) 2.677 2.947 ( -0.145 -0.207 2.741) 2.753 3.002 ( -2.625 -2.383 1.623) 3.899 3.026 ( -1.953 1.596 1.840) 3.122 3.069 ( -0.111 0.100 -4.707) 4.710 3.097 ( -0.028 -0.013 -5.594) 5.594 3.128 ( -0.528 -1.266 -5.009) 5.194 3.151 ( 1.201 -0.175 -1.982) 2.324 3.187 ( 2.089 1.362 -1.625) 2.977 3.200 ( 1.251 -0.144 0.975) 1.592 3.248 ( -2.748 2.414 0.989) 3.789 3.271 ( 5.075 -0.324 -4.741) 6.953 3.297 ( -0.008 -3.639 -3.835) 5.287 3.379 ( -2.846 0.413 0.674) 2.954 3.442 ( -0.376 0.187 2.601) 2.634 3.493 ( -0.835 0.759 -4.477) 4.617 3.586 ( -5.011 0.659 -4.999) 7.109 3.765 ( 2.946 -1.235 10.782) 11.245 3.838 ( 3.109 0.805 3.316) 4.616 3.898 ( 2.714 2.367 -0.590) 3.649 3.923 ( 7.005 -1.918 0.126) 7.264 3.994 ( -4.461 -1.423 1.420) 4.893 4.042 ( 1.338 1.058 -0.378) 1.747 4.275 ( -3.636 0.478 7.323) 8.190 4.410 ( -8.138 2.489 2.742) 8.941 4.487 ( 0.083 -0.843 4.812) 4.886 4.540 ( -1.568 -6.414 2.988) 7.248 4.573 ( 1.018 0.147 1.935) 2.192 4.598 ( 0.974 -0.797 1.074) 1.655 4.610 ( -0.746 3.546 -0.447) 3.651 4.659 ( 0.397 -3.135 -0.214) 3.167 4.747 ( 5.096 2.487 -1.047) 5.766 4.771 ( 5.824 6.924 0.726) 9.077 4.810 ( 3.261 -1.951 -5.036) 6.309 4.849 ( 5.921 -2.422 -0.352) 6.407 4.983 ( -3.505 -1.506 0.996) 3.943 5.085 ( 4.395 1.675 -2.672) 5.409 5.204 ( -6.433 0.399 -0.572) 6.471 5.276 ( -0.170 -0.601 -0.684) 0.926 5.350 ( 2.075 -1.978 2.752) 3.974 5.425 ( -4.511 -0.190 -0.538) 4.547 5.431 ( 0.780 -0.111 2.001) 2.150 5.509 ( -1.454 3.381 0.753) 3.757 5.635 ( 0.040 -2.964 3.248) 4.397 5.720 ( -2.256 0.238 -1.791) 2.890 5.803 ( 3.017 0.056 2.621) 3.997 5.830 ( 4.321 1.117 -2.194) 4.974 5.948 ( -3.614 -0.198 1.519) 3.926 5.973 ( -3.289 2.362 2.538) 4.779 6.030 ( -1.158 2.352 2.389) 3.547 6.044 ( -1.060 -5.346 -1.589) 5.677 6.243 ( 4.054 2.388 2.470) 5.314 6.275 ( 3.673 -1.720 0.572) 4.096 7.130 ( 2.041 -1.220 6.529) 6.949 7.154 ( 3.775 1.368 4.904) 6.338 7.325 ( -4.041 0.271 12.362) 13.009 7.380 ( -5.117 -0.179 2.208) 5.576 7.514 ( -0.569 1.990 -6.832) 7.139 7.595 ( -1.855 -5.005 -8.289) 9.859 7.702 ( 4.555 4.631 -4.157) 7.712 7.725 ( 1.124 -1.733 -10.099) 10.308 8.081 ( -1.769 3.792 -0.030) 4.184 8.094 ( -1.584 -4.309 0.363) 4.606 8.202 ( 2.927 1.302 0.632) 3.265 8.211 ( 2.857 -0.908 0.455) 3.032 8.426 ( -0.535 0.119 1.606) 1.697 8.451 ( 0.514 0.340 -0.011) 0.616 8.477 ( 1.793 -0.708 3.346) 3.862 8.568 ( -1.882 0.611 -3.502) 4.022 8.594 ( -0.961 -0.865 -1.776) 2.196 8.606 ( -0.789 0.432 -4.246) 4.340 8.796 ( 0.963 0.301 9.416) 9.470 8.950 ( -5.591 0.369 -2.701) 6.220 9.028 ( -0.349 -1.214 -2.414) 2.725 9.044 ( -0.786 -0.557 -2.353) 2.543 9.096 ( 0.829 2.696 -1.165) 3.052 9.132 ( 1.940 -1.607 -4.342) 5.020 9.519 ( 8.681 -5.387 1.816) 10.377 9.537 ( 9.846 6.513 0.601) 11.820 9.643 ( 0.974 0.158 -1.133) 1.502 9.665 ( 2.329 -0.832 -1.047) 2.686 9.881 ( -7.175 -0.152 0.739) 7.215 9.965 ( -3.848 -0.303 0.814) 3.945 10.063 ( -5.331 1.814 3.561) 6.663 10.106 ( -4.714 -3.913 0.851) 6.185 10.255 ( 2.728 3.794 0.376) 4.688 10.290 ( -7.460 -1.326 -1.183) 7.669 10.418 ( -3.654 5.228 2.936) 7.021 10.486 ( -4.978 -5.146 -1.978) 7.428 10.575 ( 0.715 -8.083 0.396) 8.124 10.703 ( 1.062 4.589 -0.417) 4.729 10.733 ( -1.605 1.400 4.769) 5.223 10.754 ( 0.811 4.646 3.323) 5.770 10.804 ( 3.742 0.224 0.358) 3.765 10.832 ( -4.294 0.657 -3.762) 5.747 10.931 ( -5.059 1.509 3.236) 6.192 11.010 ( 1.483 -2.078 3.100) 4.016 11.057 ( 2.836 -0.590 0.097) 2.898 11.095 ( 0.053 -1.894 1.347) 2.325 11.184 ( 3.683 -2.467 3.789) 5.831 11.255 ( 3.047 -1.332 5.633) 6.541 11.305 ( 4.578 0.075 4.280) 6.267 11.323 ( 9.643 1.503 -0.126) 9.760 11.450 ( -1.212 1.186 2.765) 3.243 11.489 ( 4.307 0.122 2.862) 5.172 11.628 ( -1.062 -0.496 -0.933) 1.498 11.664 ( -0.006 0.034 -4.205) 4.205 11.705 ( 0.155 -2.479 5.886) 6.389 11.771 ( -2.199 4.656 -0.549) 5.178 11.864 ( 6.360 0.768 2.140) 6.754 11.915 ( 5.878 -1.716 5.403) 8.166 12.062 ( 3.065 -0.511 -6.930) 7.594 12.117 ( -3.372 -0.595 -5.255) 6.272 12.150 ( -1.599 0.467 0.749) 1.826 12.173 ( -1.705 -1.048 0.729) 2.130 12.275 ( 2.195 1.967 3.212) 4.359 12.319 ( 0.788 0.222 -1.811) 1.988 12.365 ( -2.935 -1.560 -2.132) 3.949 12.386 ( -0.661 -0.373 -0.679) 1.018 12.489 ( -2.137 -3.358 1.086) 4.126 12.508 ( -0.423 4.343 0.530) 4.396 12.665 ( -9.108 3.461 3.940) 10.510 12.715 ( -5.625 -3.789 4.049) 7.899 12.892 ( 1.851 -1.534 0.579) 2.473 12.916 ( 2.962 2.780 1.333) 4.276 13.153 ( -2.178 -5.805 -0.387) 6.212 13.195 ( -0.793 5.830 0.578) 5.912 13.299 ( -0.215 -2.752 3.740) 4.649 13.323 ( -2.358 0.816 -1.978) 3.184 13.359 ( 3.053 0.066 12.956) 13.310 13.446 ( 2.459 0.304 10.303) 10.596 13.555 ( -3.531 3.995 0.595) 5.365 13.633 ( -1.722 -6.924 -1.461) 7.282 13.727 ( -0.428 2.805 -2.901) 4.058 13.821 ( 2.014 1.501 2.333) 3.428 13.927 ( -2.420 -0.025 1.753) 2.989 13.959 ( -2.147 -0.066 1.190) 2.456 14.173 ( 3.593 -3.076 -8.828) 10.015 14.204 ( 2.999 2.237 -4.851) 6.127 14.314 ( -1.096 -2.185 -6.375) 6.828 14.327 ( -1.680 2.499 -6.650) 7.300 14.497 ( 3.040 -2.776 -2.256) 4.694 14.531 ( 4.735 2.656 -0.800) 5.488 14.814 ( -7.319 -0.821 -4.863) 8.825 14.848 ( -5.780 1.075 -3.153) 6.671 15.097 ( 4.297 -3.077 -5.245) 7.446 15.127 ( 3.588 2.661 -6.948) 8.260 15.527 ( 1.930 0.325 3.612) 4.108 15.582 ( -0.105 -0.443 -1.511) 1.579 15.629 ( 0.546 0.215 0.355) 0.686 15.640 ( 0.822 -0.079 -0.485) 0.957 16.002 ( -1.141 -0.585 1.800) 2.210 16.003 ( -1.098 0.587 1.805) 2.193 17.105 ( 2.504 -0.065 11.812) 12.074 17.226 ( -2.392 0.412 4.207) 4.857 17.280 ( 2.535 -0.397 3.945) 4.706 17.351 ( 3.479 0.150 -5.479) 6.492 17.493 ( -5.962 1.384 1.547) 6.313 17.555 ( -1.655 -0.649 -0.405) 1.823 17.584 ( -3.063 0.199 2.441) 3.922 17.656 ( -8.450 -2.244 -1.421) 8.858 17.661 ( 2.627 -3.352 -1.074) 4.392 17.805 ( -4.781 7.690 -4.153) 9.961 18.040 ( 7.837 -5.423 -0.795) 9.563 18.158 ( 2.420 2.168 -8.822) 9.401 18.399 ( 1.101 -0.469 3.903) 4.083 18.421 ( 0.082 1.063 -0.464) 1.163 18.502 ( 7.434 -0.483 -2.437) 7.838 18.594 ( 2.539 0.012 -9.397) 9.734 19.551 ( -4.564 -0.845 -1.303) 4.821 19.583 ( -4.394 1.533 1.285) 4.828 19.636 ( 1.184 -0.796 -1.251) 1.898 19.709 ( -2.128 0.109 -5.094) 5.521 20.854 ( -0.295 0.705 11.058) 11.084 20.867 ( -0.675 -1.019 7.862) 7.956 20.885 ( 0.883 -0.243 4.010) 4.113 20.889 ( 0.917 0.658 7.992) 8.072 20.914 ( 0.370 -0.179 6.737) 6.749 20.994 ( 0.902 0.668 4.754) 4.884 20.997 ( -1.185 -0.285 18.353) 18.393 21.007 ( -0.071 -0.310 -2.637) 2.656 21.246 ( 2.395 0.080 -10.000) 10.283 21.343 ( -1.369 -0.290 -13.883) 13.953 21.388 ( 2.785 0.246 -15.915) 16.158 21.501 ( -1.915 -0.029 -21.255) 21.341 ======================= Grid point 102 (27/30) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( -2.368 -0.475 5.550) 6.053 1.951 ( 2.368 0.475 5.550) 6.053 2.100 ( -5.309 -3.152 5.724) 8.419 2.100 ( 5.309 3.152 5.724) 8.419 2.286 ( -1.952 -1.150 1.699) 2.832 2.286 ( 1.952 1.150 1.699) 2.832 2.351 ( -0.863 -0.530 6.804) 6.879 2.351 ( 0.863 0.530 6.804) 6.879 2.397 ( -4.247 -0.017 2.017) 4.702 2.397 ( 4.247 0.017 2.017) 4.702 2.512 ( -2.735 -2.655 -3.014) 4.859 2.512 ( 2.735 2.655 -3.014) 4.859 2.651 ( -0.605 -0.965 -1.482) 1.870 2.651 ( 0.605 0.965 -1.482) 1.870 2.742 ( 0.736 -4.906 -3.683) 6.179 2.742 ( -0.736 4.906 -3.683) 6.179 2.792 ( -1.052 -0.977 -0.661) 1.580 2.792 ( 1.052 0.977 -0.661) 1.580 2.884 ( -3.183 -0.684 -4.992) 5.960 2.884 ( 3.183 0.684 -4.992) 5.960 2.948 ( 0.376 -2.843 3.602) 4.605 2.948 ( -0.376 2.843 3.602) 4.605 3.043 ( -1.298 -1.646 -2.336) 3.139 3.043 ( 1.298 1.646 -2.336) 3.139 3.108 ( -0.663 -1.749 -5.444) 5.756 3.108 ( 0.663 1.749 -5.444) 5.756 3.180 ( 0.824 -1.419 -0.686) 1.778 3.180 ( -0.824 1.419 -0.686) 1.778 3.220 ( -0.712 -0.228 1.998) 2.133 3.220 ( 0.712 0.228 1.998) 2.133 3.319 ( 1.680 -2.747 -1.739) 3.660 3.319 ( -1.680 2.747 -1.739) 3.660 3.390 ( -4.135 -1.847 -6.290) 7.751 3.390 ( 4.135 1.847 -6.290) 7.751 3.506 ( 1.890 -1.882 -2.707) 3.801 3.506 ( -1.890 1.882 -2.707) 3.801 3.845 ( 1.782 -12.575 5.737) 13.936 3.845 ( -1.782 12.575 5.737) 13.936 3.918 ( -3.081 -3.917 2.979) 5.806 3.918 ( 3.081 3.917 2.979) 5.806 4.045 ( 1.400 -3.503 0.856) 3.868 4.045 ( -1.400 3.503 0.856) 3.868 4.275 ( -4.264 0.043 6.663) 7.911 4.275 ( 4.264 -0.043 6.663) 7.911 4.512 ( -2.064 -0.772 1.257) 2.537 4.512 ( 2.064 0.772 1.257) 2.537 4.561 ( 1.764 -4.221 -0.275) 4.583 4.561 ( -1.764 4.221 -0.275) 4.583 4.666 ( -1.253 -2.338 1.576) 3.086 4.666 ( 1.253 2.338 1.576) 3.086 4.804 ( -0.704 -2.357 -1.741) 3.014 4.804 ( 0.704 2.357 -1.741) 3.014 4.885 ( -3.834 -2.176 2.357) 4.999 4.885 ( 3.834 2.176 2.357) 4.999 5.041 ( -7.665 2.380 -1.156) 8.109 5.041 ( 7.665 -2.380 -1.156) 8.109 5.202 ( -5.679 -1.225 -3.037) 6.556 5.202 ( 5.679 1.225 -3.037) 6.556 5.369 ( 0.743 -2.169 2.342) 3.278 5.369 ( -0.743 2.169 2.342) 3.278 5.476 ( 0.632 -2.708 0.726) 2.874 5.476 ( -0.632 2.708 0.726) 2.874 5.668 ( -0.009 -2.106 -0.335) 2.133 5.668 ( 0.009 2.106 -0.335) 2.133 5.859 ( -2.897 -0.459 1.856) 3.471 5.859 ( 2.897 0.459 1.856) 3.471 5.919 ( -0.455 -2.000 1.127) 2.340 5.919 ( 0.455 2.000 1.127) 2.340 6.024 ( -0.528 -4.934 -0.842) 5.033 6.024 ( 0.528 4.934 -0.842) 5.033 6.303 ( -0.683 -5.567 2.683) 6.217 6.303 ( 0.683 5.567 2.683) 6.217 7.191 ( 0.069 -2.708 8.998) 9.396 7.191 ( -0.069 2.708 8.998) 9.396 7.285 ( -2.774 -1.293 2.860) 4.189 7.285 ( 2.774 1.293 2.860) 4.189 7.541 ( -2.670 -2.425 -8.591) 9.317 7.541 ( 2.670 2.425 -8.591) 9.317 7.745 ( 0.223 -7.785 -4.571) 9.031 7.745 ( -0.223 7.785 -4.571) 9.031 8.072 ( -0.560 -5.031 0.047) 5.062 8.072 ( 0.560 5.031 0.047) 5.062 8.239 ( 0.003 -3.043 0.690) 3.120 8.239 ( -0.003 3.043 0.690) 3.120 8.435 ( -0.876 -0.542 -0.756) 1.278 8.435 ( 0.876 0.542 -0.756) 1.278 8.527 ( -0.630 -0.345 -1.266) 1.456 8.527 ( 0.630 0.345 -1.266) 1.456 8.585 ( 0.574 -3.138 0.484) 3.227 8.585 ( -0.574 3.138 0.484) 3.227 8.846 ( -1.680 -5.094 2.407) 5.879 8.846 ( 1.680 5.094 2.407) 5.879 9.032 ( -0.978 -1.760 -1.552) 2.542 9.032 ( 0.978 1.760 -1.552) 2.542 9.131 ( -1.750 -2.391 -4.273) 5.200 9.131 ( 1.750 2.391 -4.273) 5.200 9.656 ( -1.986 -2.435 0.883) 3.263 9.656 ( 1.986 2.435 0.883) 3.263 9.698 ( 0.725 -7.616 -0.376) 7.659 9.698 ( -0.725 7.616 -0.376) 7.659 9.828 ( -6.722 -1.863 0.759) 7.017 9.828 ( 6.722 1.863 0.759) 7.017 10.019 ( -0.082 -1.924 1.848) 2.669 10.019 ( 0.082 1.924 1.848) 2.669 10.205 ( 0.444 -9.633 -1.406) 9.745 10.205 ( -0.444 9.633 -1.406) 9.745 10.450 ( -2.642 -5.580 3.430) 7.062 10.450 ( 2.642 5.580 3.430) 7.062 10.646 ( 4.453 -8.570 -0.524) 9.672 10.646 ( -4.453 8.570 -0.524) 9.672 10.666 ( -0.000 -6.076 0.118) 6.077 10.666 ( 0.000 6.076 0.118) 6.077 10.857 ( -3.330 -2.466 2.566) 4.874 10.857 ( 3.330 2.466 2.566) 4.874 10.976 ( -5.146 -2.002 1.609) 5.752 10.976 ( 5.146 2.002 1.609) 5.752 11.092 ( -1.042 -1.552 0.167) 1.876 11.092 ( 1.042 1.552 0.167) 1.876 11.272 ( 2.051 -4.017 3.889) 5.956 11.272 ( -2.051 4.017 3.889) 5.956 11.356 ( -3.558 -0.827 2.970) 4.708 11.356 ( 3.558 0.827 2.970) 4.708 11.512 ( -4.896 -1.252 2.682) 5.721 11.512 ( 4.896 1.252 2.682) 5.721 11.645 ( -0.606 -2.410 -0.661) 2.572 11.645 ( 0.606 2.410 -0.661) 2.572 11.714 ( 1.082 -8.962 0.474) 9.039 11.714 ( -1.082 8.962 0.474) 9.039 11.999 ( -6.352 -1.737 3.720) 7.563 11.999 ( 6.352 1.737 3.720) 7.563 12.061 ( -3.607 -4.918 1.091) 6.195 12.061 ( 3.607 4.918 1.091) 6.195 12.170 ( -0.739 -1.519 -0.481) 1.757 12.170 ( 0.739 1.519 -0.481) 1.757 12.274 ( -0.813 -2.726 -5.894) 6.545 12.274 ( 0.813 2.726 -5.894) 6.545 12.351 ( 1.272 -0.979 -0.406) 1.656 12.351 ( -1.272 0.979 -0.406) 1.656 12.511 ( 2.982 -4.647 1.840) 5.820 12.511 ( -2.982 4.647 1.840) 5.820 12.587 ( -6.356 -4.479 2.867) 8.288 12.587 ( 6.356 4.479 2.867) 8.288 12.934 ( 1.547 -1.923 1.819) 3.066 12.934 ( -1.547 1.923 1.819) 3.066 13.145 ( 1.263 -9.872 -1.206) 10.025 13.145 ( -1.263 9.872 -1.206) 10.025 13.301 ( 0.149 -2.252 -0.185) 2.265 13.301 ( -0.149 2.252 -0.185) 2.265 13.425 ( -2.400 0.273 13.972) 14.180 13.425 ( 2.400 -0.273 13.972) 14.180 13.563 ( -2.454 -6.160 -2.109) 6.958 13.563 ( 2.454 6.160 -2.109) 6.958 13.803 ( -4.451 -0.782 1.012) 4.631 13.803 ( 4.451 0.782 1.012) 4.631 13.904 ( -1.791 -2.315 0.966) 3.082 13.904 ( 1.791 2.315 0.966) 3.082 14.229 ( 0.470 -8.819 -4.611) 9.963 14.229 ( -0.470 8.819 -4.611) 9.963 14.309 ( -0.006 -6.110 -8.554) 10.512 14.309 ( 0.006 6.110 -8.554) 10.512 14.567 ( 2.674 -2.653 -1.342) 3.999 14.567 ( -2.674 2.653 -1.342) 3.999 14.746 ( -2.461 -0.294 -4.343) 5.000 14.746 ( 2.461 0.294 -4.343) 5.000 15.157 ( 0.621 -6.546 -5.118) 8.332 15.157 ( -0.621 6.546 -5.118) 8.332 15.559 ( -1.404 -0.902 0.366) 1.709 15.559 ( 1.404 0.902 0.366) 1.709 15.650 ( 0.063 -0.798 0.503) 0.945 15.650 ( -0.063 0.798 0.503) 0.945 15.988 ( 0.057 -0.760 1.455) 1.643 15.988 ( -0.057 0.760 1.455) 1.643 17.167 ( -3.174 0.091 8.359) 8.942 17.167 ( 3.174 -0.091 8.359) 8.942 17.360 ( -5.217 0.633 2.731) 5.923 17.360 ( 5.217 -0.633 2.731) 5.923 17.455 ( -5.741 -1.239 -3.097) 6.640 17.455 ( 5.741 1.239 -3.097) 6.640 17.571 ( 0.582 -4.985 -0.187) 5.022 17.571 ( -0.582 4.985 -0.187) 5.022 17.723 ( 3.560 -6.569 -2.307) 7.820 17.723 ( -3.560 6.569 -2.307) 7.820 18.148 ( 0.672 -13.087 -3.629) 13.598 18.148 ( -0.672 13.087 -3.629) 13.598 18.418 ( 0.186 -3.140 1.519) 3.493 18.418 ( -0.186 3.140 1.519) 3.493 18.616 ( -1.349 -1.115 -6.848) 7.068 18.616 ( 1.349 1.115 -6.848) 7.068 19.505 ( 1.044 -1.100 -0.851) 1.739 19.505 ( -1.044 1.100 -0.851) 1.739 19.669 ( -0.904 -0.762 -2.577) 2.835 19.669 ( 0.904 0.762 -2.577) 2.835 20.854 ( -0.371 -0.983 8.738) 8.801 20.854 ( 0.371 0.983 8.738) 8.801 20.895 ( 0.160 -0.168 2.493) 2.504 20.895 ( -0.160 0.168 2.493) 2.504 20.954 ( -2.683 0.208 18.640) 18.833 20.954 ( 2.683 -0.208 18.640) 18.833 21.006 ( -0.109 -2.771 0.211) 2.781 21.006 ( 0.109 2.771 0.211) 2.781 21.302 ( -2.079 -1.186 -12.305) 12.535 21.302 ( 2.079 1.186 -12.305) 12.535 21.450 ( -2.999 -0.306 -18.899) 19.138 21.450 ( 2.999 0.306 -18.899) 19.138 ======================= Grid point 106 (28/30) ======================= q-point: ( 0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( -1.641 1.733 2.934) 3.782 1.985 ( 7.753 2.780 5.964) 10.168 2.066 ( -0.836 0.028 8.848) 8.887 2.145 ( -0.077 1.345 2.075) 2.474 2.280 ( 1.673 -1.375 4.338) 4.848 2.286 ( -0.389 0.171 2.643) 2.677 2.300 ( -1.242 0.728 5.222) 5.417 2.346 ( -1.880 -0.494 7.455) 7.704 2.396 ( 0.527 0.509 1.843) 1.983 2.410 ( -1.612 -3.219 0.396) 3.622 2.547 ( -1.595 -0.748 -4.529) 4.859 2.564 ( 1.045 -0.978 1.171) 1.850 2.628 ( -0.886 0.166 2.556) 2.711 2.668 ( -0.374 0.153 -2.575) 2.607 2.703 ( -4.035 0.248 -3.474) 5.330 2.748 ( 2.297 -4.674 -7.485) 9.119 2.778 ( -1.132 -0.948 -0.825) 1.692 2.832 ( 0.617 1.633 -7.105) 7.317 2.886 ( 0.790 -3.723 4.625) 5.989 2.915 ( -1.242 2.043 -4.323) 4.940 2.938 ( -1.552 -0.423 1.680) 2.326 2.976 ( -0.808 -0.217 -0.009) 0.837 3.020 ( -1.273 0.183 0.180) 1.299 3.041 ( -2.396 0.010 -4.031) 4.689 3.087 ( 2.543 -1.998 -2.078) 3.844 3.125 ( -2.908 -0.595 1.232) 3.214 3.163 ( -1.721 1.013 -1.601) 2.559 3.179 ( 2.187 -0.362 -1.597) 2.732 3.190 ( -0.914 -0.569 -2.416) 2.645 3.230 ( 0.532 -2.547 -3.750) 4.564 3.270 ( 0.884 1.656 -4.501) 4.877 3.322 ( -3.139 -0.416 -4.720) 5.684 3.370 ( -0.968 -1.212 -1.722) 2.318 3.423 ( -0.173 0.086 -2.655) 2.662 3.470 ( -0.570 -1.462 -1.707) 2.318 3.595 ( 2.154 -1.789 -3.375) 4.386 3.653 ( -6.363 -2.976 5.044) 8.648 3.860 ( -0.400 -2.475 3.676) 4.449 3.940 ( 3.079 3.031 0.744) 4.384 3.961 ( 1.512 3.723 6.538) 7.674 4.033 ( 4.609 4.839 3.552) 7.568 4.053 ( 0.614 -0.248 -0.558) 0.866 4.302 ( 1.753 0.764 7.195) 7.444 4.404 ( 1.766 -4.371 2.635) 5.401 4.469 ( -4.987 2.722 4.574) 7.294 4.537 ( 1.605 1.213 4.665) 5.080 4.604 ( -0.773 1.282 3.970) 4.242 4.620 ( 1.307 0.731 1.446) 2.082 4.643 ( -1.752 6.973 -0.800) 7.234 4.702 ( -0.447 4.008 -1.620) 4.346 4.718 ( 3.124 -3.390 -1.159) 4.753 4.749 ( 7.582 -3.998 1.442) 8.692 4.838 ( 2.165 1.565 -0.593) 2.737 4.914 ( 3.202 5.415 -5.447) 8.322 4.986 ( -4.252 0.121 0.458) 4.278 5.068 ( 2.991 -0.886 -2.823) 4.207 5.234 ( 1.303 -2.664 -2.346) 3.782 5.262 ( -1.163 2.195 0.616) 2.559 5.360 ( -3.406 2.926 2.307) 5.048 5.385 ( -3.475 -3.040 2.700) 5.349 5.422 ( -2.107 -0.356 -1.205) 2.453 5.465 ( 3.039 -6.058 1.390) 6.918 5.600 ( -4.473 -0.794 0.372) 4.558 5.693 ( -1.628 -1.507 -2.010) 2.993 5.816 ( 1.891 0.849 4.403) 4.866 5.863 ( 1.719 0.815 -1.321) 2.316 5.906 ( -3.505 -1.932 1.984) 4.467 5.929 ( -1.375 -4.671 -0.653) 4.913 6.003 ( -0.886 0.398 0.493) 1.089 6.132 ( 2.021 4.839 2.092) 5.646 6.216 ( 1.902 -0.295 0.784) 2.078 6.375 ( 5.267 5.717 2.622) 8.204 7.128 ( 0.466 1.220 7.335) 7.450 7.202 ( 4.071 3.029 6.478) 8.229 7.311 ( -1.240 -2.094 11.773) 12.022 7.371 ( -2.243 -1.706 3.726) 4.672 7.480 ( 0.102 -2.431 -7.829) 8.199 7.568 ( -5.557 1.883 -8.477) 10.310 7.643 ( -0.189 -4.058 -13.871) 14.453 7.839 ( 6.053 5.292 -2.078) 8.305 8.011 ( -2.729 -3.135 0.282) 4.166 8.146 ( -0.340 1.700 0.364) 1.772 8.176 ( 1.098 -0.148 0.759) 1.343 8.267 ( 2.940 2.870 0.289) 4.119 8.418 ( -0.955 -0.983 2.510) 2.859 8.454 ( 0.796 0.312 -1.569) 1.787 8.498 ( 0.966 2.423 0.826) 2.736 8.535 ( -1.350 -2.403 -3.863) 4.746 8.593 ( -0.990 -0.622 -2.916) 3.142 8.645 ( 2.687 2.722 -0.115) 3.826 8.767 ( -0.762 -1.640 7.104) 7.330 8.972 ( -0.646 -3.013 1.819) 3.578 9.002 ( -2.506 2.922 -5.705) 6.883 9.042 ( 0.745 -1.266 -2.825) 3.184 9.080 ( 0.561 -0.730 -0.149) 0.932 9.155 ( 0.314 1.433 -4.322) 4.564 9.467 ( 0.615 0.586 0.085) 0.854 9.621 ( 2.834 0.245 0.706) 2.931 9.670 ( 1.922 3.380 0.801) 3.969 9.707 ( 4.746 4.224 -1.610) 6.555 9.869 ( -3.930 -3.035 1.557) 5.204 9.893 ( -3.855 -4.103 -0.677) 5.671 10.003 ( -12.668 -7.663 0.333) 14.809 10.033 ( 0.492 -1.141 3.938) 4.130 10.132 ( -3.722 -6.331 0.400) 7.355 10.344 ( 0.140 -0.570 2.040) 2.123 10.412 ( 5.653 2.458 -0.426) 6.179 10.480 ( -7.329 -4.205 5.085) 9.862 10.568 ( -5.287 2.930 -2.452) 6.523 10.652 ( -3.515 -5.322 -1.547) 6.563 10.716 ( 3.438 1.586 -0.965) 3.908 10.819 ( 6.668 3.480 1.046) 7.594 10.841 ( 4.927 -0.902 3.391) 6.049 10.897 ( 4.546 2.129 -1.746) 5.314 10.987 ( 4.274 -1.348 4.184) 6.131 11.014 ( -1.487 5.172 2.088) 5.772 11.055 ( -0.475 0.258 2.514) 2.572 11.140 ( 2.672 6.626 2.806) 7.676 11.203 ( -1.503 2.629 1.826) 3.536 11.245 ( -0.883 3.382 5.077) 6.164 11.316 ( 3.001 0.538 5.004) 5.860 11.366 ( 5.118 2.487 0.226) 5.695 11.480 ( -0.207 1.276 2.362) 2.692 11.484 ( 0.175 -1.398 0.806) 1.624 11.590 ( -1.601 -1.369 -6.014) 6.372 11.656 ( -1.254 -1.367 1.580) 2.436 11.684 ( -0.074 0.801 3.146) 3.247 11.863 ( 4.959 0.970 -1.770) 5.354 11.881 ( 5.864 -1.166 6.776) 9.037 11.941 ( 0.857 7.853 2.974) 8.441 12.066 ( -2.594 -0.831 -5.921) 6.518 12.076 ( -1.197 -0.838 1.578) 2.151 12.167 ( -1.444 0.544 -1.234) 1.976 12.185 ( -0.543 1.093 -2.056) 2.391 12.232 ( 0.253 -4.468 6.379) 7.792 12.334 ( -1.276 -1.289 -1.176) 2.161 12.368 ( 0.270 2.543 0.180) 2.564 12.402 ( 1.689 2.190 -2.225) 3.549 12.405 ( -3.703 -3.226 -4.171) 6.443 12.555 ( 2.120 -0.040 1.810) 2.788 12.577 ( -4.556 -9.290 3.700) 10.989 12.705 ( -5.095 -0.294 2.632) 5.742 12.859 ( -0.829 -0.537 2.736) 2.909 12.919 ( 1.723 -1.207 -3.226) 3.851 13.054 ( -6.469 -3.881 -1.116) 7.627 13.260 ( 1.496 0.933 1.194) 2.129 13.311 ( 0.275 1.131 -0.358) 1.218 13.324 ( -1.228 -0.775 -0.422) 1.512 13.380 ( 2.076 3.289 13.155) 13.718 13.448 ( 1.720 -0.224 11.079) 11.214 13.517 ( -0.259 -2.758 2.786) 3.929 13.656 ( -2.907 3.511 2.661) 5.278 13.783 ( 5.681 -2.982 1.282) 6.543 13.786 ( -0.330 2.669 -1.812) 3.243 13.894 ( -2.574 -3.132 0.218) 4.060 13.955 ( -0.820 -0.666 1.366) 1.726 14.094 ( -3.497 -1.499 -8.033) 8.889 14.224 ( -3.640 -3.479 -8.272) 9.684 14.336 ( 6.675 6.102 -3.788) 9.805 14.395 ( 2.365 1.826 -9.399) 9.862 14.490 ( -0.616 2.257 -0.650) 2.429 14.578 ( 4.521 1.812 -1.051) 4.983 14.759 ( -5.575 -4.876 -3.982) 8.409 14.784 ( -4.615 -5.214 -3.538) 7.810 15.069 ( 0.361 1.304 -6.969) 7.099 15.242 ( 6.358 5.812 -4.622) 9.776 15.544 ( 1.739 0.833 3.349) 3.864 15.599 ( -0.664 1.554 -0.475) 1.755 15.621 ( 0.576 -1.193 -0.968) 1.641 15.630 ( -0.550 -0.118 0.105) 0.572 15.985 ( -1.032 -0.980 1.983) 2.441 16.004 ( -0.400 -0.456 1.172) 1.320 17.129 ( 2.214 2.442 11.004) 11.487 17.231 ( 0.027 -1.189 3.768) 3.951 17.279 ( 0.646 1.694 4.570) 4.916 17.379 ( 2.553 2.125 -3.380) 4.739 17.453 ( -3.155 -6.069 0.533) 6.861 17.514 ( -4.277 0.037 1.482) 4.527 17.522 ( -3.223 -3.274 0.721) 4.650 17.591 ( -4.668 -4.204 -1.071) 6.373 17.689 ( -2.238 1.304 -4.728) 5.391 17.838 ( 7.444 -6.794 -3.745) 10.751 17.935 ( -6.229 3.452 -0.490) 7.138 18.330 ( 7.448 7.529 -5.868) 12.107 18.385 ( 0.141 0.422 4.007) 4.031 18.487 ( 4.583 1.340 -4.083) 6.282 18.520 ( 2.442 4.826 -1.809) 5.703 18.621 ( 2.592 2.669 -7.701) 8.552 19.519 ( -4.392 -2.867 -0.956) 5.331 19.570 ( 1.058 -4.846 -1.888) 5.307 19.596 ( -4.484 0.298 0.452) 4.516 19.672 ( -2.338 -2.745 -4.728) 5.946 20.854 ( 0.246 -0.171 10.210) 10.214 20.877 ( -0.214 -0.299 0.010) 0.368 20.880 ( -0.400 1.029 5.692) 5.798 20.896 ( 1.664 0.066 13.641) 13.743 20.915 ( -0.170 0.702 9.743) 9.770 20.971 ( -0.561 -0.755 4.279) 4.381 20.986 ( -1.098 -1.180 18.069) 18.141 21.044 ( 1.643 1.725 -0.766) 2.502 21.265 ( 2.074 1.881 -12.363) 12.676 21.371 ( -1.339 2.599 -15.126) 15.406 21.378 ( 2.664 -1.197 -15.195) 15.473 21.484 ( -1.779 -1.676 -20.331) 20.478 ======================= Grid point 107 (29/30) ======================= q-point: (-0.50 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 1.042 -3.090 0.560) 3.308 2.043 ( -1.291 6.660 7.126) 9.839 2.075 ( -1.554 1.189 7.072) 7.338 2.158 ( 2.671 1.173 5.587) 6.303 2.275 ( -1.164 0.711 4.852) 5.040 2.291 ( -0.656 -0.267 1.110) 1.316 2.310 ( 1.549 -1.202 2.840) 3.451 2.341 ( -0.058 -0.315 5.707) 5.716 2.373 ( 0.117 -1.611 4.756) 5.023 2.404 ( -0.243 0.432 0.924) 1.049 2.499 ( -1.989 -0.655 -1.954) 2.864 2.550 ( 0.891 -2.133 -0.937) 2.494 2.622 ( 0.586 -2.065 2.669) 3.425 2.649 ( 1.562 1.106 -6.552) 6.825 2.725 ( -0.195 2.825 -1.756) 3.332 2.736 ( -0.251 -5.094 -6.024) 7.893 2.783 ( -4.104 0.601 0.460) 4.173 2.814 ( 1.466 1.718 1.215) 2.565 2.875 ( 0.394 0.143 -1.079) 1.157 2.904 ( -0.176 3.562 -6.550) 7.458 2.921 ( 0.099 -1.166 1.727) 2.086 2.961 ( 2.402 -3.461 -3.168) 5.271 3.020 ( -1.254 0.779 4.394) 4.635 3.052 ( 0.121 -0.957 -1.059) 1.432 3.090 ( -0.643 -3.083 -2.890) 4.274 3.126 ( 3.054 0.523 -4.187) 5.209 3.143 ( 0.820 -2.868 -1.785) 3.476 3.167 ( -2.075 1.391 -1.446) 2.886 3.184 ( -1.294 -3.129 -5.983) 6.874 3.222 ( -0.481 -0.258 1.394) 1.497 3.289 ( 1.224 -4.136 -6.617) 7.899 3.308 ( 1.095 0.279 -3.699) 3.868 3.342 ( -1.903 -2.476 -4.811) 5.736 3.441 ( 2.386 -3.248 -2.227) 4.605 3.456 ( -1.121 -2.224 -1.030) 2.695 3.541 ( -1.537 6.297 -1.430) 6.638 3.657 ( 0.667 -3.309 1.663) 3.763 3.850 ( -0.693 -2.779 4.092) 4.995 3.978 ( 0.227 1.150 3.982) 4.151 3.986 ( 1.265 0.832 2.054) 2.552 4.028 ( -1.416 1.353 0.164) 1.965 4.113 ( 0.631 4.599 7.419) 8.751 4.316 ( -0.498 3.340 8.476) 9.124 4.366 ( -2.269 6.436 5.232) 8.599 4.473 ( 3.448 -2.813 3.458) 5.635 4.557 ( -1.749 2.696 2.770) 4.243 4.602 ( 1.887 7.014 4.621) 8.609 4.637 ( -0.171 -0.301 -1.396) 1.439 4.649 ( 3.291 0.092 1.584) 3.653 4.685 ( -1.360 3.412 0.679) 3.736 4.747 ( -0.150 -1.969 -1.418) 2.431 4.826 ( -5.339 1.096 -1.114) 5.563 4.876 ( -0.403 0.497 3.068) 3.134 4.908 ( 1.368 -1.919 -0.086) 2.358 4.995 ( 3.601 -1.520 -6.786) 7.831 5.073 ( -2.250 1.213 -2.064) 3.286 5.209 ( -2.062 1.380 -3.327) 4.150 5.287 ( 1.131 5.487 0.926) 5.678 5.309 ( 2.453 -3.545 1.427) 4.541 5.366 ( 0.898 -2.941 -2.501) 3.964 5.401 ( 0.197 -1.658 3.538) 3.913 5.467 ( -3.145 -3.417 1.978) 5.048 5.573 ( 1.312 -5.896 -4.101) 7.301 5.676 ( 0.126 -0.689 0.566) 0.900 5.842 ( -2.261 -0.655 3.922) 4.574 5.858 ( 2.515 -0.584 2.247) 3.422 5.869 ( -0.420 -1.518 1.409) 2.114 5.907 ( -1.029 -2.788 -2.227) 3.713 6.000 ( 0.416 1.023 -0.070) 1.107 6.160 ( 0.950 6.710 0.566) 6.801 6.240 ( -0.769 -1.134 1.876) 2.323 6.436 ( 0.163 6.593 3.548) 7.489 7.152 ( 0.336 -0.548 9.987) 10.008 7.249 ( 0.248 2.163 9.998) 10.233 7.278 ( -1.810 0.285 8.243) 8.444 7.332 ( 0.866 2.171 1.312) 2.680 7.481 ( -1.457 -1.766 -8.940) 9.229 7.549 ( 4.012 -1.568 -9.865) 10.765 7.616 ( -2.027 -5.023 -11.991) 13.157 7.900 ( -0.383 7.285 -1.083) 7.375 7.982 ( -0.120 -3.419 0.446) 3.450 8.150 ( 0.664 2.200 0.464) 2.344 8.186 ( -0.265 -2.169 1.032) 2.416 8.301 ( -0.099 2.934 -0.058) 2.937 8.410 ( 0.156 -1.490 0.191) 1.510 8.452 ( -0.351 0.720 -2.077) 2.226 8.498 ( 0.497 -2.414 -3.595) 4.359 8.547 ( -0.481 1.593 -1.227) 2.068 8.573 ( 0.332 1.421 0.493) 1.541 8.677 ( 0.089 5.100 2.605) 5.728 8.760 ( -0.568 -2.484 3.153) 4.054 8.927 ( -0.240 1.431 1.970) 2.447 9.002 ( 1.336 -0.562 -4.565) 4.790 9.060 ( -0.770 -2.524 -4.153) 4.921 9.078 ( -0.279 0.719 1.158) 1.392 9.160 ( 0.482 0.757 -4.636) 4.722 9.503 ( -0.176 -8.740 -0.217) 8.744 9.629 ( -0.969 -0.857 -0.538) 1.401 9.710 ( 1.110 2.513 -0.095) 2.749 9.762 ( -2.856 0.353 0.958) 3.033 9.792 ( 0.321 -1.482 2.341) 2.789 9.838 ( 2.542 -2.620 -1.659) 4.010 9.897 ( 1.193 -7.662 0.196) 7.757 10.052 ( -2.691 -2.684 3.343) 5.062 10.073 ( 1.429 1.665 1.783) 2.828 10.342 ( 0.482 -3.242 3.683) 4.930 10.392 ( -1.398 -0.134 2.963) 3.279 10.461 ( -0.225 -0.600 -3.016) 3.083 10.543 ( 3.073 2.613 2.245) 4.616 10.625 ( -0.311 -0.308 -4.068) 4.091 10.751 ( 1.838 3.516 -0.631) 4.017 10.790 ( -4.302 4.136 -0.014) 5.968 10.914 ( -2.966 5.825 3.846) 7.584 10.942 ( 1.225 5.621 2.985) 6.481 10.994 ( -0.379 1.402 2.907) 3.250 11.026 ( -0.114 1.668 1.141) 2.024 11.074 ( -0.066 -1.487 1.747) 2.295 11.201 ( 1.912 2.203 2.909) 4.120 11.214 ( 2.856 6.053 0.953) 6.760 11.284 ( 0.754 -1.576 6.125) 6.370 11.354 ( -1.686 -0.493 1.251) 2.156 11.374 ( -0.070 2.951 3.444) 4.536 11.462 ( -1.379 -3.040 1.075) 3.507 11.499 ( 1.988 -2.078 0.325) 2.894 11.608 ( 1.861 -0.410 -3.715) 4.175 11.620 ( -2.226 -0.354 -4.900) 5.394 11.692 ( 0.203 1.070 7.735) 7.812 11.895 ( -3.752 3.925 3.825) 6.642 11.924 ( -1.816 -1.544 -3.554) 4.279 11.979 ( 1.309 -0.392 1.904) 2.344 12.024 ( 2.895 -0.240 3.042) 4.206 12.106 ( 0.749 -3.709 1.218) 3.975 12.150 ( 1.318 1.798 6.099) 6.493 12.180 ( -0.034 -0.565 -0.935) 1.093 12.199 ( -1.623 -3.241 -1.024) 3.766 12.311 ( 0.786 1.561 -0.743) 1.899 12.342 ( -0.758 -5.179 -3.878) 6.514 12.417 ( 3.595 2.274 -2.752) 5.067 12.453 ( -1.231 2.438 0.528) 2.782 12.474 ( -2.574 -3.375 0.924) 4.344 12.558 ( -3.081 -0.276 2.468) 3.957 12.652 ( 3.172 2.265 0.609) 3.945 12.867 ( 0.225 -4.053 3.419) 5.307 12.936 ( -2.969 -1.345 -2.888) 4.355 12.979 ( 2.591 -6.052 -4.906) 8.210 13.271 ( 0.625 0.292 -0.096) 0.696 13.299 ( 0.491 -0.057 -0.606) 0.782 13.326 ( -0.824 4.729 0.530) 4.829 13.408 ( 1.725 -1.568 9.562) 9.842 13.456 ( -2.223 0.983 18.605) 18.763 13.506 ( -0.450 1.509 0.175) 1.584 13.651 ( 1.994 0.399 7.706) 7.970 13.799 ( -0.968 2.301 -0.745) 2.606 13.824 ( 0.189 1.053 -0.020) 1.070 13.854 ( -1.930 -1.797 -0.716) 2.732 13.932 ( 0.612 0.720 0.517) 1.077 14.074 ( 0.894 -6.683 -6.623) 9.451 14.191 ( -0.004 -4.866 -10.774) 11.822 14.395 ( -0.614 6.735 -0.383) 6.774 14.421 ( 0.253 5.536 -13.778) 14.851 14.521 ( 1.728 -1.827 -0.466) 2.557 14.616 ( -2.177 1.520 0.000) 2.655 14.688 ( -0.658 -4.307 -2.834) 5.197 14.712 ( 1.254 -3.403 -5.147) 6.296 15.087 ( 0.289 -0.699 -6.422) 6.466 15.312 ( -0.182 7.882 -3.849) 8.774 15.559 ( -1.024 0.734 1.835) 2.226 15.586 ( 1.406 0.955 0.423) 1.752 15.618 ( -0.257 -1.596 0.546) 1.706 15.642 ( -0.132 -1.460 -0.936) 1.739 15.973 ( 0.020 -0.658 2.114) 2.214 15.997 ( -0.021 0.091 0.558) 0.565 17.177 ( 1.009 1.434 9.373) 9.535 17.198 ( -1.346 2.086 6.029) 6.521 17.338 ( 4.299 -1.281 4.267) 6.190 17.345 ( -4.487 -1.865 2.892) 5.654 17.449 ( -1.968 -0.055 -1.269) 2.343 17.463 ( 0.430 -2.463 -1.377) 2.855 17.483 ( 3.191 0.199 -2.611) 4.128 17.543 ( -0.541 -6.053 0.546) 6.102 17.666 ( 0.590 -1.022 -7.257) 7.352 17.838 ( -3.721 4.321 -0.544) 5.728 17.941 ( 2.621 -6.693 -1.618) 7.368 18.371 ( -0.003 0.900 3.090) 3.219 18.416 ( 0.427 9.350 -3.450) 9.975 18.503 ( -0.712 5.081 -3.857) 6.419 18.596 ( 0.039 -0.865 -6.784) 6.839 18.662 ( 0.178 3.412 -4.436) 5.599 19.466 ( 0.526 -2.930 -1.914) 3.539 19.519 ( -1.138 0.350 -1.374) 1.818 19.594 ( 0.916 -5.453 -1.752) 5.801 19.643 ( -0.306 -2.517 -2.748) 3.739 20.854 ( -0.082 0.927 10.295) 10.337 20.873 ( 0.026 0.157 0.777) 0.793 20.883 ( 0.300 -0.736 0.305) 0.852 20.901 ( -0.548 1.093 12.620) 12.679 20.941 ( 1.266 -1.180 17.836) 17.919 20.952 ( -0.961 -0.492 16.838) 16.872 20.971 ( -0.020 -0.574 5.108) 5.140 21.060 ( 0.023 2.155 -0.633) 2.246 21.301 ( -0.247 1.443 -15.429) 15.499 21.348 ( 0.518 2.837 -13.172) 13.484 21.425 ( -0.775 -1.923 -18.613) 18.728 21.445 ( 0.499 -0.993 -17.352) 17.387 ======================= Grid point 114 (30/30) ======================= q-point: (-0.50 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 0.000 0.000 -1.677) 1.677 2.077 ( 0.000 0.000 2.685) 2.685 2.153 ( 0.000 0.000 10.216) 10.216 2.153 ( 0.000 0.000 10.216) 10.216 2.288 ( 0.000 0.000 4.458) 4.458 2.304 ( 0.000 -0.000 1.705) 1.705 2.324 ( 0.000 0.000 3.225) 3.225 2.342 ( -0.000 0.000 2.722) 2.722 2.342 ( -0.000 0.000 2.722) 2.722 2.409 ( 0.000 0.000 -0.266) 0.266 2.520 ( 0.000 0.000 4.110) 4.110 2.520 ( 0.000 0.000 4.110) 4.110 2.525 ( 0.000 -0.000 -3.275) 3.275 2.672 ( 0.000 0.000 -8.231) 8.231 2.672 ( 0.000 0.000 -8.231) 8.231 2.799 ( -0.000 0.000 1.768) 1.768 2.799 ( 0.000 0.000 1.768) 1.768 2.818 ( 0.000 -0.000 6.365) 6.365 2.877 ( 0.000 0.000 -2.674) 2.674 2.895 ( 0.000 -0.000 2.115) 2.115 2.961 ( -0.002 -0.002 -5.441) 5.441 2.961 ( -0.001 0.001 -5.441) 5.441 2.961 ( 0.002 0.001 0.327) 0.327 3.006 ( 0.000 0.000 -1.415) 1.415 3.091 ( 0.000 -0.000 -8.967) 8.967 3.115 ( 0.000 0.000 -2.849) 2.849 3.138 ( 0.000 0.000 -5.553) 5.553 3.140 ( -0.000 -0.000 -1.045) 1.045 3.140 ( 0.000 -0.000 -1.045) 1.045 3.239 ( 0.000 0.000 -1.761) 1.761 3.239 ( 0.000 0.000 -1.761) 1.761 3.319 ( 0.000 0.000 -5.552) 5.552 3.319 ( 0.000 0.000 -5.552) 5.552 3.365 ( -0.000 0.000 -0.925) 0.925 3.453 ( 0.000 0.000 -0.578) 0.578 3.638 ( 0.000 0.000 0.122) 0.122 3.638 ( 0.000 0.000 0.122) 0.122 3.812 ( 0.000 -0.000 1.903) 1.903 3.969 ( 0.000 0.000 4.872) 4.872 4.020 ( 0.000 0.000 0.198) 0.198 4.020 ( 0.000 0.000 0.198) 0.198 4.172 ( 0.000 0.000 10.217) 10.217 4.366 ( -0.000 0.000 3.924) 3.924 4.439 ( 0.000 -0.000 10.027) 10.027 4.439 ( 0.000 0.000 10.027) 10.027 4.583 ( 0.000 0.000 7.399) 7.399 4.620 ( 0.000 -0.000 -1.184) 1.184 4.643 ( 0.000 0.000 -0.303) 0.303 4.701 ( 0.000 0.000 3.693) 3.693 4.701 ( 0.000 0.000 3.693) 3.693 4.818 ( -0.000 -0.000 -4.371) 4.371 4.818 ( 0.000 -0.000 -4.371) 4.371 4.845 ( 0.000 0.000 -0.886) 0.886 4.883 ( 0.000 0.000 6.989) 6.989 4.983 ( 0.000 0.000 -10.088) 10.088 5.094 ( 0.000 0.000 -2.915) 2.915 5.227 ( 0.000 0.000 -4.117) 4.117 5.227 ( 0.000 0.000 -4.117) 4.117 5.362 ( -0.000 -0.000 4.941) 4.941 5.377 ( 0.000 -0.000 -0.671) 0.671 5.390 ( -0.000 0.000 2.396) 2.396 5.390 ( 0.000 0.000 2.396) 2.396 5.498 ( 0.000 0.000 -7.773) 7.773 5.668 ( 0.000 0.000 2.588) 2.588 5.845 ( -0.000 -0.000 2.708) 2.708 5.845 ( 0.000 0.000 2.708) 2.708 5.858 ( 0.000 0.000 -0.220) 0.220 5.863 ( 0.000 0.000 0.385) 0.385 6.014 ( 0.000 0.000 -0.800) 0.800 6.233 ( 0.000 0.000 1.222) 1.222 6.233 ( 0.000 0.000 1.222) 1.222 6.511 ( 0.000 0.000 4.179) 4.179 7.157 ( 0.000 -0.000 12.348) 12.348 7.269 ( 0.000 0.000 10.614) 10.614 7.269 ( 0.000 0.000 10.614) 10.614 7.348 ( 0.000 0.000 1.467) 1.467 7.522 ( 0.000 -0.000 -11.735) 11.735 7.522 ( 0.000 0.000 -11.735) 11.735 7.524 ( -0.000 -0.000 -13.004) 13.004 7.948 ( 0.000 0.000 0.780) 0.780 7.989 ( 0.000 0.000 -0.462) 0.462 8.162 ( 0.000 0.000 1.184) 1.184 8.162 ( 0.000 0.000 1.184) 1.184 8.335 ( 0.000 0.000 -0.834) 0.834 8.397 ( 0.000 0.000 -2.694) 2.694 8.458 ( 0.000 0.000 -2.217) 2.217 8.458 ( 0.000 0.000 -2.217) 2.217 8.574 ( 0.000 0.000 -1.372) 1.372 8.597 ( 0.000 0.000 0.203) 0.203 8.740 ( 0.000 -0.000 4.694) 4.694 8.740 ( 0.000 0.000 4.694) 4.694 8.919 ( 0.000 0.000 -1.594) 1.594 9.014 ( 0.000 0.000 -5.127) 5.127 9.014 ( 0.000 0.000 -5.127) 5.127 9.088 ( 0.000 0.000 2.712) 2.712 9.170 ( 0.000 0.000 -4.037) 4.037 9.414 ( 0.000 0.000 0.132) 0.132 9.621 ( 0.000 0.000 -1.242) 1.242 9.746 ( 0.000 0.000 -1.768) 1.768 9.757 ( -0.000 -0.000 2.027) 2.027 9.757 ( -0.000 0.000 2.027) 2.027 9.812 ( -0.000 -0.000 -0.930) 0.930 9.812 ( 0.000 0.000 -0.930) 0.930 9.994 ( 0.000 0.000 4.417) 4.417 10.132 ( 0.000 0.000 3.495) 3.495 10.306 ( 0.000 0.000 3.825) 3.825 10.306 ( 0.000 0.000 3.825) 3.825 10.551 ( -0.000 0.000 -2.939) 2.939 10.551 ( 0.000 0.000 -2.939) 2.939 10.620 ( 0.000 0.000 -2.359) 2.359 10.816 ( 0.000 0.000 0.370) 0.370 10.823 ( 0.000 0.000 1.275) 1.275 10.982 ( 0.000 -0.000 1.188) 1.188 10.982 ( 0.000 0.000 1.188) 1.188 10.987 ( 0.000 0.000 5.132) 5.132 11.055 ( 0.000 0.000 2.678) 2.678 11.055 ( 0.000 0.000 2.678) 2.678 11.194 ( 0.000 0.000 9.591) 9.591 11.309 ( 0.000 0.000 -1.488) 1.488 11.329 ( -0.000 -0.000 2.043) 2.043 11.329 ( -0.000 0.000 2.043) 2.043 11.418 ( -0.000 0.000 1.023) 1.023 11.451 ( 0.000 0.000 -0.005) 0.005 11.451 ( 0.000 0.000 -0.005) 0.005 11.635 ( 0.000 0.000 -4.531) 4.531 11.635 ( 0.000 0.000 -4.531) 4.531 11.673 ( 0.000 -0.000 8.081) 8.081 11.859 ( 0.000 0.000 -4.615) 4.615 11.927 ( 0.000 0.000 6.481) 6.481 12.018 ( 0.000 -0.000 3.611) 3.611 12.049 ( 0.000 0.000 1.709) 1.709 12.049 ( 0.000 0.000 1.709) 1.709 12.159 ( -0.000 0.000 0.281) 0.281 12.159 ( 0.000 -0.000 4.590) 4.590 12.159 ( 0.000 0.000 4.590) 4.590 12.258 ( 0.000 0.000 -9.878) 9.878 12.331 ( 0.000 0.000 4.578) 4.578 12.390 ( 0.000 0.000 4.332) 4.332 12.474 ( -0.000 0.000 -8.040) 8.040 12.536 ( -0.000 0.000 0.794) 0.794 12.536 ( 0.000 0.000 0.794) 0.794 12.670 ( 0.000 0.000 0.637) 0.637 12.820 ( 0.000 0.000 1.914) 1.914 12.915 ( 0.000 0.000 -6.022) 6.022 12.915 ( 0.000 0.000 -6.022) 6.022 13.271 ( 0.000 0.000 -1.454) 1.454 13.310 ( 0.000 0.000 -0.720) 0.720 13.381 ( 0.000 0.000 0.586) 0.586 13.381 ( 0.000 0.000 0.586) 0.586 13.446 ( 0.000 0.000 25.882) 25.882 13.538 ( 0.000 0.000 1.270) 1.270 13.642 ( 0.000 0.000 21.972) 21.972 13.815 ( 0.000 0.000 -1.646) 1.646 13.815 ( 0.000 0.000 -1.646) 1.646 13.937 ( -0.000 -0.000 -6.026) 6.026 13.942 ( 0.000 -0.000 -1.465) 1.465 13.942 ( 0.000 0.000 -1.465) 1.465 14.141 ( 0.000 0.000 -14.879) 14.879 14.471 ( 0.000 0.000 -18.538) 18.538 14.501 ( -0.000 0.000 1.663) 1.663 14.501 ( 0.000 0.000 1.663) 1.663 14.594 ( 0.000 -0.000 -1.818) 1.818 14.659 ( 0.000 0.000 -2.659) 2.659 14.659 ( 0.000 0.000 -2.659) 2.659 15.089 ( 0.000 0.000 -6.279) 6.279 15.412 ( 0.000 0.000 -3.984) 3.984 15.568 ( 0.000 0.000 3.008) 3.008 15.568 ( 0.000 0.000 3.008) 3.008 15.620 ( 0.000 0.000 -1.802) 1.802 15.620 ( 0.000 0.000 -1.802) 1.802 15.965 ( 0.000 0.000 2.504) 2.504 15.996 ( 0.000 0.000 -0.075) 0.075 17.196 ( 0.000 0.000 8.645) 8.645 17.227 ( 0.000 0.000 3.577) 3.577 17.326 ( -0.000 0.000 6.143) 6.143 17.326 ( 0.000 0.000 6.143) 6.143 17.403 ( -0.000 -0.000 0.185) 0.185 17.459 ( 0.000 0.000 -0.392) 0.392 17.491 ( 0.000 0.000 -2.095) 2.095 17.491 ( 0.000 0.000 -2.095) 2.095 17.631 ( 0.000 0.000 -10.988) 10.988 17.883 ( 0.000 0.000 -0.214) 0.214 17.883 ( 0.000 0.000 -0.214) 0.214 18.367 ( 0.000 0.000 5.988) 5.988 18.519 ( -0.000 0.000 -9.159) 9.159 18.583 ( 0.000 0.000 -5.270) 5.270 18.583 ( 0.000 0.000 -5.270) 5.270 18.713 ( 0.000 -0.000 -1.985) 1.985 19.421 ( 0.000 0.000 -3.659) 3.659 19.522 ( 0.000 0.000 -1.747) 1.747 19.522 ( 0.000 0.000 -1.747) 1.747 19.614 ( 0.000 0.000 -1.598) 1.598 20.870 ( 0.000 -0.000 -0.564) 0.564 20.870 ( 0.000 0.000 -0.563) 0.563 20.875 ( -0.000 0.000 10.867) 10.867 20.922 ( 0.000 0.000 17.424) 17.424 20.922 ( 0.000 0.000 17.424) 17.424 20.940 ( 0.000 0.000 13.597) 13.597 20.968 ( 0.000 0.000 8.133) 8.133 21.081 ( 0.000 0.000 -0.615) 0.615 21.332 ( 0.000 -0.000 -19.155) 19.155 21.392 ( 0.000 0.000 -16.550) 16.550 21.392 ( 0.000 0.000 -16.550) 16.550 21.422 ( 0.000 -0.000 -14.117) 14.117 =================== 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 3/29376 10.0 589.863 589.863 625.332 -0.000 -0.000 0.000 3/29376 20.0 110.857 110.857 127.318 -0.000 -0.000 0.000 3/29376 30.0 41.727 41.727 50.131 -0.000 0.000 0.000 3/29376 40.0 22.501 22.501 27.631 -0.000 0.000 0.000 3/29376 50.0 14.713 14.713 18.359 -0.000 0.000 0.000 3/29376 60.0 10.741 10.741 13.564 -0.000 0.000 0.000 3/29376 70.0 8.390 8.390 10.689 -0.000 0.000 0.000 3/29376 80.0 6.854 6.854 8.789 -0.000 0.000 0.000 3/29376 90.0 5.778 5.778 7.447 -0.000 0.000 0.000 3/29376 100.0 4.986 4.986 6.454 -0.000 0.000 0.000 3/29376 110.0 4.381 4.381 5.693 -0.000 0.000 0.000 3/29376 120.0 3.905 3.905 5.093 -0.000 0.000 0.000 3/29376 130.0 3.522 3.522 4.609 -0.000 0.000 0.000 3/29376 140.0 3.207 3.207 4.212 -0.000 0.000 0.000 3/29376 150.0 2.944 2.944 3.881 -0.000 0.000 0.000 3/29376 160.0 2.722 2.722 3.600 -0.000 0.000 0.000 3/29376 170.0 2.531 2.531 3.361 -0.000 0.000 0.000 3/29376 180.0 2.366 2.366 3.153 -0.000 0.000 0.000 3/29376 190.0 2.221 2.221 2.972 -0.000 0.000 0.000 3/29376 200.0 2.094 2.094 2.812 -0.000 0.000 0.000 3/29376 210.0 1.981 1.981 2.670 -0.000 0.000 0.000 3/29376 220.0 1.880 1.880 2.543 -0.000 0.000 0.000 3/29376 230.0 1.789 1.789 2.428 -0.000 0.000 0.000 3/29376 240.0 1.706 1.706 2.324 -0.000 0.000 0.000 3/29376 250.0 1.631 1.631 2.230 -0.000 0.000 0.000 3/29376 260.0 1.563 1.563 2.143 -0.000 0.000 0.000 3/29376 270.0 1.500 1.500 2.064 -0.000 0.000 0.000 3/29376 280.0 1.442 1.442 1.990 -0.000 0.000 0.000 3/29376 290.0 1.389 1.389 1.922 -0.000 0.000 0.000 3/29376 300.0 1.340 1.340 1.859 -0.000 0.000 0.000 3/29376 310.0 1.294 1.294 1.800 -0.000 0.000 0.000 3/29376 320.0 1.251 1.251 1.745 -0.000 0.000 0.000 3/29376 330.0 1.211 1.211 1.693 -0.000 0.000 0.000 3/29376 340.0 1.174 1.174 1.645 -0.000 0.000 0.000 3/29376 350.0 1.138 1.138 1.599 -0.000 0.000 0.000 3/29376 360.0 1.105 1.105 1.556 -0.000 0.000 0.000 3/29376 370.0 1.074 1.074 1.515 -0.000 0.000 0.000 3/29376 380.0 1.045 1.045 1.476 -0.000 0.000 0.000 3/29376 390.0 1.017 1.017 1.440 -0.000 0.000 0.000 3/29376 400.0 0.991 0.991 1.405 -0.000 0.000 0.000 3/29376 410.0 0.966 0.966 1.371 -0.000 0.000 0.000 3/29376 420.0 0.942 0.942 1.340 -0.000 0.000 0.000 3/29376 430.0 0.919 0.919 1.310 -0.000 0.000 0.000 3/29376 440.0 0.898 0.898 1.281 -0.000 0.000 0.000 3/29376 450.0 0.877 0.877 1.253 -0.000 0.000 0.000 3/29376 460.0 0.858 0.858 1.227 -0.000 0.000 0.000 3/29376 470.0 0.839 0.839 1.202 -0.000 0.000 0.000 3/29376 480.0 0.821 0.821 1.177 -0.000 0.000 0.000 3/29376 490.0 0.804 0.804 1.154 -0.000 0.000 0.000 3/29376 500.0 0.788 0.788 1.132 -0.000 0.000 0.000 3/29376 510.0 0.772 0.772 1.110 -0.000 0.000 0.000 3/29376 520.0 0.757 0.757 1.089 -0.000 0.000 0.000 3/29376 530.0 0.742 0.742 1.069 -0.000 0.000 0.000 3/29376 540.0 0.728 0.728 1.050 -0.000 0.000 0.000 3/29376 550.0 0.715 0.715 1.032 -0.000 0.000 0.000 3/29376 560.0 0.702 0.702 1.014 -0.000 0.000 0.000 3/29376 570.0 0.689 0.689 0.996 -0.000 0.000 0.000 3/29376 580.0 0.677 0.677 0.980 -0.000 0.000 0.000 3/29376 590.0 0.665 0.665 0.964 -0.000 0.000 0.000 3/29376 600.0 0.654 0.654 0.948 -0.000 0.000 0.000 3/29376 610.0 0.643 0.643 0.933 -0.000 0.000 0.000 3/29376 620.0 0.633 0.633 0.918 -0.000 0.000 0.000 3/29376 630.0 0.623 0.623 0.904 -0.000 0.000 0.000 3/29376 640.0 0.613 0.613 0.890 -0.000 0.000 0.000 3/29376 650.0 0.603 0.603 0.877 -0.000 0.000 0.000 3/29376 660.0 0.594 0.594 0.864 -0.000 0.000 0.000 3/29376 670.0 0.585 0.585 0.851 -0.000 0.000 0.000 3/29376 680.0 0.576 0.576 0.839 -0.000 0.000 0.000 3/29376 690.0 0.568 0.568 0.827 -0.000 0.000 0.000 3/29376 700.0 0.560 0.560 0.815 -0.000 0.000 0.000 3/29376 710.0 0.552 0.552 0.804 -0.000 0.000 0.000 3/29376 720.0 0.544 0.544 0.793 -0.000 0.000 0.000 3/29376 730.0 0.536 0.536 0.783 -0.000 0.000 0.000 3/29376 740.0 0.529 0.529 0.772 -0.000 0.000 0.000 3/29376 750.0 0.522 0.522 0.762 -0.000 0.000 0.000 3/29376 760.0 0.515 0.515 0.752 -0.000 0.000 0.000 3/29376 770.0 0.508 0.508 0.743 -0.000 0.000 0.000 3/29376 780.0 0.502 0.502 0.733 -0.000 0.000 0.000 3/29376 790.0 0.495 0.495 0.724 -0.000 0.000 0.000 3/29376 800.0 0.489 0.489 0.715 -0.000 0.000 0.000 3/29376 810.0 0.483 0.483 0.707 -0.000 0.000 0.000 3/29376 820.0 0.477 0.477 0.698 -0.000 0.000 0.000 3/29376 830.0 0.471 0.471 0.690 -0.000 0.000 0.000 3/29376 840.0 0.466 0.466 0.682 -0.000 0.000 0.000 3/29376 850.0 0.460 0.460 0.674 -0.000 0.000 0.000 3/29376 860.0 0.455 0.455 0.666 -0.000 0.000 0.000 3/29376 870.0 0.450 0.450 0.659 -0.000 0.000 0.000 3/29376 880.0 0.444 0.444 0.651 -0.000 0.000 0.000 3/29376 890.0 0.439 0.439 0.644 -0.000 0.000 0.000 3/29376 900.0 0.434 0.434 0.637 -0.000 0.000 0.000 3/29376 910.0 0.430 0.430 0.630 -0.000 0.000 0.000 3/29376 920.0 0.425 0.425 0.624 -0.000 0.000 0.000 3/29376 930.0 0.420 0.420 0.617 -0.000 0.000 0.000 3/29376 940.0 0.416 0.416 0.610 -0.000 0.000 0.000 3/29376 950.0 0.411 0.411 0.604 -0.000 0.000 0.000 3/29376 960.0 0.407 0.407 0.598 -0.000 0.000 0.000 3/29376 970.0 0.403 0.403 0.592 -0.000 0.000 0.000 3/29376 980.0 0.399 0.399 0.586 -0.000 0.000 0.000 3/29376 990.0 0.395 0.395 0.580 -0.000 0.000 0.000 3/29376 1000.0 0.391 0.391 0.574 -0.000 0.000 0.000 3/29376 Thermal conductivity related properties were written into "kappa-m449.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:40:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|