----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 14:33:04]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.283890469999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.956404330000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.133278149999999 Atomic positions (fractional): *1 La 0.16982176445452 0.75000000000000 0.08766457058478 138.905 *2 La 0.34205944216234 0.75000000000000 0.24633265812138 138.905 3 La 0.65794055783766 0.25000000000000 0.75366734187862 138.905 4 La 0.83017823554548 0.25000000000000 0.91233542941522 138.905 *5 La 0.30622208525800 0.75000000000000 0.92136333508988 138.905 6 La 0.84205944216234 0.75000000000000 0.25366734187862 138.905 7 La 0.69377791474200 0.25000000000000 0.07863666491012 138.905 8 La 0.33017823554548 0.25000000000000 0.58766457058478 138.905 9 La 0.66982176445452 0.75000000000000 0.41233542941522 138.905 10 La 0.80622208525800 0.75000000000000 0.57863666491012 138.905 11 La 0.15794055783766 0.25000000000000 0.74633265812138 138.905 12 La 0.19377791474200 0.25000000000000 0.42136333508988 138.905 *13 Er 0.09617756573537 0.25000000000000 0.25011162813906 167.259 *14 Er 0.55654054309901 0.75000000000000 0.93109508389115 167.259 *15 Er 0.56656507029498 0.25000000000000 0.57872674947850 167.259 16 Er 0.06656507029498 0.25000000000000 0.92127325052150 167.259 17 Er 0.59617756573537 0.25000000000000 0.24988837186094 167.259 18 Er 0.94345945690099 0.25000000000000 0.43109508389115 167.259 19 Er 0.05654054309901 0.75000000000000 0.56890491610885 167.259 20 Er 0.90382243426463 0.75000000000000 0.74988837186094 167.259 21 Er 0.44345945690099 0.25000000000000 0.06890491610885 167.259 22 Er 0.93343492970502 0.75000000000000 0.07872674947850 167.259 23 Er 0.43343492970502 0.75000000000000 0.42127325052150 167.259 24 Er 0.40382243426463 0.75000000000000 0.75011162813906 167.259 *25 S 0.15903677792610 0.25000000000000 0.56236062523071 32.065 *26 S 0.70937650024109 0.25000000000000 0.51570064440336 32.065 27 S 0.20937650024109 0.25000000000000 0.98429935559664 32.065 *28 S 0.94030691955048 0.25000000000000 0.55890366947185 32.065 *29 S 0.14612463860729 0.75000000000000 0.85192900924633 32.065 *30 S 0.55093894435907 0.75000000000000 0.80657645516376 32.065 31 S 0.55969308044952 0.75000000000000 0.05890366947185 32.065 *32 S 0.82234738420404 0.25000000000000 0.68411885774969 32.065 *33 S 0.03523788948282 0.75000000000000 0.18248948285473 32.065 *34 S 0.95691877358651 0.75000000000000 0.94727399461362 32.065 35 S 0.67765261579596 0.75000000000000 0.18411885774969 32.065 36 S 0.05093894435907 0.75000000000000 0.69342354483624 32.065 37 S 0.46476211051718 0.25000000000000 0.68248948285473 32.065 *38 S 0.76807606393479 0.75000000000000 0.82162475999653 32.065 39 S 0.17765261579596 0.75000000000000 0.31588114225031 32.065 40 S 0.96476211051718 0.25000000000000 0.81751051714527 32.065 41 S 0.26807606393479 0.75000000000000 0.67837524000347 32.065 42 S 0.23192393606521 0.25000000000000 0.17837524000347 32.065 43 S 0.84096322207390 0.75000000000000 0.43763937476929 32.065 44 S 0.54308122641349 0.25000000000000 0.44727399461362 32.065 45 S 0.64612463860728 0.75000000000000 0.64807099075367 32.065 46 S 0.45691877358651 0.75000000000000 0.55272600538638 32.065 47 S 0.73192393606521 0.25000000000000 0.32162475999653 32.065 48 S 0.94906105564093 0.25000000000000 0.30657645516377 32.065 49 S 0.44030691955048 0.25000000000000 0.94109633052815 32.065 50 S 0.53523788948282 0.75000000000000 0.31751051714527 32.065 51 S 0.32234738420404 0.25000000000000 0.81588114225031 32.065 52 S 0.29062349975891 0.75000000000000 0.48429935559664 32.065 53 S 0.04308122641349 0.25000000000000 0.05272600538638 32.065 54 S 0.65903677792610 0.25000000000000 0.93763937476929 32.065 55 S 0.34096322207390 0.75000000000000 0.06236062523070 32.065 56 S 0.79062349975891 0.75000000000000 0.01570064440336 32.065 57 S 0.44906105564093 0.25000000000000 0.19342354483624 32.065 58 S 0.05969308044952 0.75000000000000 0.44109633052815 32.065 59 S 0.85387536139272 0.25000000000000 0.14807099075367 32.065 60 S 0.35387536139272 0.25000000000000 0.35192900924633 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 16.283890469999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.956404330000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.133278149999999 Atomic positions (fractional): *1 La 0.16982176445452 0.75000000000000 0.08766457058478 138.905 > 1 *2 La 0.34205944216234 0.75000000000000 0.24633265812138 138.905 > 2 3 La 0.65794055783766 0.25000000000000 0.75366734187862 138.905 > 3 4 La 0.83017823554548 0.25000000000000 0.91233542941522 138.905 > 4 *5 La 0.30622208525800 0.75000000000000 0.92136333508988 138.905 > 5 6 La 0.84205944216234 0.75000000000000 0.25366734187862 138.905 > 6 7 La 0.69377791474200 0.25000000000000 0.07863666491012 138.905 > 7 8 La 0.33017823554548 0.25000000000000 0.58766457058478 138.905 > 8 9 La 0.66982176445452 0.75000000000000 0.41233542941522 138.905 > 9 10 La 0.80622208525800 0.75000000000000 0.57863666491012 138.905 > 10 11 La 0.15794055783766 0.25000000000000 0.74633265812138 138.905 > 11 12 La 0.19377791474200 0.25000000000000 0.42136333508988 138.905 > 12 *13 Er 0.09617756573537 0.25000000000000 0.25011162813906 167.259 > 13 *14 Er 0.55654054309901 0.75000000000000 0.93109508389115 167.259 > 14 *15 Er 0.56656507029498 0.25000000000000 0.57872674947850 167.259 > 15 16 Er 0.06656507029498 0.25000000000000 0.92127325052150 167.259 > 16 17 Er 0.59617756573537 0.25000000000000 0.24988837186094 167.259 > 17 18 Er 0.94345945690099 0.25000000000000 0.43109508389115 167.259 > 18 19 Er 0.05654054309901 0.75000000000000 0.56890491610885 167.259 > 19 20 Er 0.90382243426463 0.75000000000000 0.74988837186094 167.259 > 20 21 Er 0.44345945690099 0.25000000000000 0.06890491610885 167.259 > 21 22 Er 0.93343492970502 0.75000000000000 0.07872674947850 167.259 > 22 23 Er 0.43343492970502 0.75000000000000 0.42127325052150 167.259 > 23 24 Er 0.40382243426463 0.75000000000000 0.75011162813906 167.259 > 24 *25 S 0.15903677792610 0.25000000000000 0.56236062523071 32.065 > 25 *26 S 0.70937650024109 0.25000000000000 0.51570064440336 32.065 > 26 27 S 0.20937650024109 0.25000000000000 0.98429935559664 32.065 > 27 *28 S 0.94030691955048 0.25000000000000 0.55890366947185 32.065 > 28 *29 S 0.14612463860729 0.75000000000000 0.85192900924633 32.065 > 29 *30 S 0.55093894435907 0.75000000000000 0.80657645516376 32.065 > 30 31 S 0.55969308044952 0.75000000000000 0.05890366947185 32.065 > 31 *32 S 0.82234738420404 0.25000000000000 0.68411885774969 32.065 > 32 *33 S 0.03523788948282 0.75000000000000 0.18248948285473 32.065 > 33 *34 S 0.95691877358651 0.75000000000000 0.94727399461362 32.065 > 34 35 S 0.67765261579596 0.75000000000000 0.18411885774969 32.065 > 35 36 S 0.05093894435907 0.75000000000000 0.69342354483624 32.065 > 36 37 S 0.46476211051718 0.25000000000000 0.68248948285473 32.065 > 37 *38 S 0.76807606393479 0.75000000000000 0.82162475999653 32.065 > 38 39 S 0.17765261579596 0.75000000000000 0.31588114225031 32.065 > 39 40 S 0.96476211051718 0.25000000000000 0.81751051714527 32.065 > 40 41 S 0.26807606393479 0.75000000000000 0.67837524000347 32.065 > 41 42 S 0.23192393606521 0.25000000000000 0.17837524000347 32.065 > 42 43 S 0.84096322207390 0.75000000000000 0.43763937476929 32.065 > 43 44 S 0.54308122641349 0.25000000000000 0.44727399461362 32.065 > 44 45 S 0.64612463860728 0.75000000000000 0.64807099075367 32.065 > 45 46 S 0.45691877358651 0.75000000000000 0.55272600538638 32.065 > 46 47 S 0.73192393606521 0.25000000000000 0.32162475999653 32.065 > 47 48 S 0.94906105564093 0.25000000000000 0.30657645516377 32.065 > 48 49 S 0.44030691955048 0.25000000000000 0.94109633052815 32.065 > 49 50 S 0.53523788948282 0.75000000000000 0.31751051714527 32.065 > 50 51 S 0.32234738420404 0.25000000000000 0.81588114225031 32.065 > 51 52 S 0.29062349975891 0.75000000000000 0.48429935559664 32.065 > 52 53 S 0.04308122641349 0.25000000000000 0.05272600538638 32.065 > 53 54 S 0.65903677792610 0.25000000000000 0.93763937476929 32.065 > 54 55 S 0.34096322207390 0.75000000000000 0.06236062523070 32.065 > 55 56 S 0.79062349975891 0.75000000000000 0.01570064440336 32.065 > 56 57 S 0.44906105564093 0.25000000000000 0.19342354483624 32.065 > 57 58 S 0.05969308044952 0.75000000000000 0.44109633052815 32.065 > 58 59 S 0.85387536139272 0.25000000000000 0.14807099075367 32.065 > 59 60 S 0.35387536139272 0.25000000000000 0.35192900924633 32.065 > 60 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.283890469999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.912808660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.133278149999999 Atomic positions (fractional): *1 La 0.16982176445452 0.37500000000000 0.08766457058478 138.905 > 1 2 La 0.16982176445452 0.87500000000000 0.08766457058478 138.905 > 1 *3 La 0.34205944216234 0.37500000000000 0.24633265812138 138.905 > 2 4 La 0.34205944216234 0.87500000000000 0.24633265812138 138.905 > 2 5 La 0.65794055783766 0.12500000000000 0.75366734187862 138.905 > 3 6 La 0.65794055783766 0.62500000000000 0.75366734187862 138.905 > 3 7 La 0.83017823554548 0.12500000000000 0.91233542941522 138.905 > 4 8 La 0.83017823554548 0.62500000000000 0.91233542941522 138.905 > 4 *9 La 0.30622208525800 0.37500000000000 0.92136333508988 138.905 > 5 10 La 0.30622208525800 0.87500000000000 0.92136333508988 138.905 > 5 11 La 0.84205944216234 0.37500000000000 0.25366734187862 138.905 > 6 12 La 0.84205944216234 0.87500000000000 0.25366734187862 138.905 > 6 13 La 0.69377791474200 0.12500000000000 0.07863666491012 138.905 > 7 14 La 0.69377791474200 0.62500000000000 0.07863666491012 138.905 > 7 15 La 0.33017823554548 0.12500000000000 0.58766457058478 138.905 > 8 16 La 0.33017823554548 0.62500000000000 0.58766457058478 138.905 > 8 17 La 0.66982176445452 0.37500000000000 0.41233542941522 138.905 > 9 18 La 0.66982176445452 0.87500000000000 0.41233542941522 138.905 > 9 19 La 0.80622208525800 0.37500000000000 0.57863666491012 138.905 > 10 20 La 0.80622208525800 0.87500000000000 0.57863666491012 138.905 > 10 21 La 0.15794055783766 0.12500000000000 0.74633265812138 138.905 > 11 22 La 0.15794055783766 0.62500000000000 0.74633265812138 138.905 > 11 23 La 0.19377791474200 0.12500000000000 0.42136333508988 138.905 > 12 24 La 0.19377791474200 0.62500000000000 0.42136333508988 138.905 > 12 *25 Er 0.09617756573537 0.12500000000000 0.25011162813906 167.259 > 13 26 Er 0.09617756573537 0.62500000000000 0.25011162813906 167.259 > 13 *27 Er 0.55654054309901 0.37500000000000 0.93109508389115 167.259 > 14 28 Er 0.55654054309901 0.87500000000000 0.93109508389115 167.259 > 14 *29 Er 0.56656507029498 0.12500000000000 0.57872674947850 167.259 > 15 30 Er 0.56656507029498 0.62500000000000 0.57872674947850 167.259 > 15 31 Er 0.06656507029498 0.12500000000000 0.92127325052150 167.259 > 16 32 Er 0.06656507029498 0.62500000000000 0.92127325052150 167.259 > 16 33 Er 0.59617756573537 0.12500000000000 0.24988837186094 167.259 > 17 34 Er 0.59617756573537 0.62500000000000 0.24988837186094 167.259 > 17 35 Er 0.94345945690099 0.12500000000000 0.43109508389115 167.259 > 18 36 Er 0.94345945690099 0.62500000000000 0.43109508389115 167.259 > 18 37 Er 0.05654054309901 0.37500000000000 0.56890491610885 167.259 > 19 38 Er 0.05654054309901 0.87500000000000 0.56890491610885 167.259 > 19 39 Er 0.90382243426463 0.37500000000000 0.74988837186094 167.259 > 20 40 Er 0.90382243426463 0.87500000000000 0.74988837186094 167.259 > 20 41 Er 0.44345945690099 0.12500000000000 0.06890491610885 167.259 > 21 42 Er 0.44345945690099 0.62500000000000 0.06890491610885 167.259 > 21 43 Er 0.93343492970502 0.37500000000000 0.07872674947850 167.259 > 22 44 Er 0.93343492970502 0.87500000000000 0.07872674947850 167.259 > 22 45 Er 0.43343492970502 0.37500000000000 0.42127325052150 167.259 > 23 46 Er 0.43343492970502 0.87500000000000 0.42127325052150 167.259 > 23 47 Er 0.40382243426463 0.37500000000000 0.75011162813906 167.259 > 24 48 Er 0.40382243426463 0.87500000000000 0.75011162813906 167.259 > 24 *49 S 0.15903677792610 0.12500000000000 0.56236062523071 32.065 > 25 50 S 0.15903677792610 0.62500000000000 0.56236062523071 32.065 > 25 *51 S 0.70937650024109 0.12500000000000 0.51570064440336 32.065 > 26 52 S 0.70937650024109 0.62500000000000 0.51570064440336 32.065 > 26 53 S 0.20937650024109 0.12500000000000 0.98429935559664 32.065 > 27 54 S 0.20937650024109 0.62500000000000 0.98429935559664 32.065 > 27 *55 S 0.94030691955048 0.12500000000000 0.55890366947185 32.065 > 28 56 S 0.94030691955048 0.62500000000000 0.55890366947185 32.065 > 28 *57 S 0.14612463860729 0.37500000000000 0.85192900924633 32.065 > 29 58 S 0.14612463860729 0.87500000000000 0.85192900924633 32.065 > 29 *59 S 0.55093894435907 0.37500000000000 0.80657645516376 32.065 > 30 60 S 0.55093894435907 0.87500000000000 0.80657645516376 32.065 > 30 61 S 0.55969308044952 0.37500000000000 0.05890366947185 32.065 > 31 62 S 0.55969308044952 0.87500000000000 0.05890366947185 32.065 > 31 *63 S 0.82234738420404 0.12500000000000 0.68411885774969 32.065 > 32 64 S 0.82234738420404 0.62500000000000 0.68411885774969 32.065 > 32 *65 S 0.03523788948282 0.37500000000000 0.18248948285473 32.065 > 33 66 S 0.03523788948282 0.87500000000000 0.18248948285473 32.065 > 33 *67 S 0.95691877358651 0.37500000000000 0.94727399461362 32.065 > 34 68 S 0.95691877358651 0.87500000000000 0.94727399461362 32.065 > 34 69 S 0.67765261579596 0.37500000000000 0.18411885774969 32.065 > 35 70 S 0.67765261579596 0.87500000000000 0.18411885774969 32.065 > 35 71 S 0.05093894435907 0.37500000000000 0.69342354483624 32.065 > 36 72 S 0.05093894435907 0.87500000000000 0.69342354483624 32.065 > 36 73 S 0.46476211051718 0.12500000000000 0.68248948285473 32.065 > 37 74 S 0.46476211051718 0.62500000000000 0.68248948285473 32.065 > 37 *75 S 0.76807606393479 0.37500000000000 0.82162475999653 32.065 > 38 76 S 0.76807606393479 0.87500000000000 0.82162475999653 32.065 > 38 77 S 0.17765261579596 0.37500000000000 0.31588114225031 32.065 > 39 78 S 0.17765261579596 0.87500000000000 0.31588114225031 32.065 > 39 79 S 0.96476211051718 0.12500000000000 0.81751051714527 32.065 > 40 80 S 0.96476211051718 0.62500000000000 0.81751051714527 32.065 > 40 81 S 0.26807606393479 0.37500000000000 0.67837524000347 32.065 > 41 82 S 0.26807606393479 0.87500000000000 0.67837524000347 32.065 > 41 83 S 0.23192393606521 0.12500000000000 0.17837524000347 32.065 > 42 84 S 0.23192393606521 0.62500000000000 0.17837524000347 32.065 > 42 85 S 0.84096322207390 0.37500000000000 0.43763937476929 32.065 > 43 86 S 0.84096322207390 0.87500000000000 0.43763937476929 32.065 > 43 87 S 0.54308122641349 0.12500000000000 0.44727399461362 32.065 > 44 88 S 0.54308122641349 0.62500000000000 0.44727399461362 32.065 > 44 89 S 0.64612463860728 0.37500000000000 0.64807099075367 32.065 > 45 90 S 0.64612463860728 0.87500000000000 0.64807099075367 32.065 > 45 91 S 0.45691877358651 0.37500000000000 0.55272600538638 32.065 > 46 92 S 0.45691877358651 0.87500000000000 0.55272600538638 32.065 > 46 93 S 0.73192393606521 0.12500000000000 0.32162475999653 32.065 > 47 94 S 0.73192393606521 0.62500000000000 0.32162475999653 32.065 > 47 95 S 0.94906105564093 0.12500000000000 0.30657645516377 32.065 > 48 96 S 0.94906105564093 0.62500000000000 0.30657645516377 32.065 > 48 97 S 0.44030691955048 0.12500000000000 0.94109633052815 32.065 > 49 98 S 0.44030691955048 0.62500000000000 0.94109633052815 32.065 > 49 99 S 0.53523788948282 0.37500000000000 0.31751051714527 32.065 > 50 100 S 0.53523788948282 0.87500000000000 0.31751051714527 32.065 > 50 101 S 0.32234738420404 0.12500000000000 0.81588114225031 32.065 > 51 102 S 0.32234738420404 0.62500000000000 0.81588114225031 32.065 > 51 103 S 0.29062349975891 0.37500000000000 0.48429935559664 32.065 > 52 104 S 0.29062349975891 0.87500000000000 0.48429935559664 32.065 > 52 105 S 0.04308122641349 0.12500000000000 0.05272600538638 32.065 > 53 106 S 0.04308122641349 0.62500000000000 0.05272600538638 32.065 > 53 107 S 0.65903677792610 0.12500000000000 0.93763937476929 32.065 > 54 108 S 0.65903677792610 0.62500000000000 0.93763937476929 32.065 > 54 109 S 0.34096322207390 0.37500000000000 0.06236062523070 32.065 > 55 110 S 0.34096322207390 0.87500000000000 0.06236062523070 32.065 > 55 111 S 0.79062349975891 0.37500000000000 0.01570064440336 32.065 > 56 112 S 0.79062349975891 0.87500000000000 0.01570064440336 32.065 > 56 113 S 0.44906105564093 0.12500000000000 0.19342354483624 32.065 > 57 114 S 0.44906105564093 0.62500000000000 0.19342354483624 32.065 > 57 115 S 0.05969308044952 0.37500000000000 0.44109633052815 32.065 > 58 116 S 0.05969308044952 0.87500000000000 0.44109633052815 32.065 > 58 117 S 0.85387536139272 0.12500000000000 0.14807099075367 32.065 > 59 118 S 0.85387536139272 0.62500000000000 0.14807099075367 32.065 > 59 119 S 0.35387536139272 0.12500000000000 0.35192900924633 32.065 > 60 120 S 0.35387536139272 0.62500000000000 0.35192900924633 32.065 > 60 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0153790 0.0000000 0.0000000 0.0000000 7.8909615 0.0000000 0.0000000 0.0000000 7.6475872 -------------------------- Born effective charges -------------------------- 1 La 4.5569663 0.0000000 -0.2815556 0.0000000 4.2139873 0.0000000 -0.2898118 0.0000000 3.8405530 2 La 4.4057385 0.0000000 0.4637185 0.0000000 4.5197838 0.0000000 0.0111324 0.0000000 4.1836282 3 La 4.4057385 0.0000000 0.4637185 0.0000000 4.5197838 0.0000000 0.0111324 0.0000000 4.1836282 4 La 4.5569663 0.0000000 -0.2815556 0.0000000 4.2139873 0.0000000 -0.2898118 0.0000000 3.8405530 5 La 4.3722985 0.0000000 0.0099935 0.0000000 4.4350205 0.0000000 0.0659501 0.0000000 4.0727314 6 La 4.4057385 0.0000000 -0.4637185 0.0000000 4.5197838 0.0000000 -0.0111324 0.0000000 4.1836282 7 La 4.3722985 0.0000000 0.0099935 0.0000000 4.4350205 0.0000000 0.0659501 0.0000000 4.0727314 8 La 4.5569663 0.0000000 0.2815556 0.0000000 4.2139873 0.0000000 0.2898118 0.0000000 3.8405530 9 La 4.5569663 0.0000000 0.2815556 0.0000000 4.2139873 0.0000000 0.2898118 0.0000000 3.8405530 10 La 4.3722985 0.0000000 -0.0099935 0.0000000 4.4350205 0.0000000 -0.0659501 0.0000000 4.0727314 11 La 4.4057385 0.0000000 -0.4637185 0.0000000 4.5197838 0.0000000 -0.0111324 0.0000000 4.1836282 12 La 4.3722985 0.0000000 -0.0099935 0.0000000 4.4350205 0.0000000 -0.0659501 0.0000000 4.0727314 13 Er 4.0599359 0.0000000 -0.0685676 0.0000000 4.3991566 0.0000000 0.1979073 0.0000000 3.3991658 14 Er 3.7260621 0.0000000 -0.1677152 0.0000000 4.4677916 0.0000000 -0.0686404 0.0000000 3.7928676 15 Er 4.0329008 0.0000000 -0.1754070 0.0000000 3.6649598 0.0000000 -0.0055382 0.0000000 3.5032025 16 Er 4.0329008 0.0000000 0.1754070 0.0000000 3.6649598 0.0000000 0.0055382 0.0000000 3.5032025 17 Er 4.0599359 0.0000000 0.0685676 0.0000000 4.3991566 0.0000000 -0.1979073 0.0000000 3.3991658 18 Er 3.7260621 0.0000000 0.1677152 0.0000000 4.4677916 0.0000000 0.0686404 0.0000000 3.7928676 19 Er 3.7260621 0.0000000 0.1677152 0.0000000 4.4677916 0.0000000 0.0686404 0.0000000 3.7928676 20 Er 4.0599359 0.0000000 -0.0685676 0.0000000 4.3991566 0.0000000 0.1979073 0.0000000 3.3991658 21 Er 3.7260621 0.0000000 -0.1677152 0.0000000 4.4677916 0.0000000 -0.0686404 0.0000000 3.7928676 22 Er 4.0329008 0.0000000 0.1754070 0.0000000 3.6649598 0.0000000 0.0055382 0.0000000 3.5032025 23 Er 4.0329008 0.0000000 -0.1754070 0.0000000 3.6649598 0.0000000 -0.0055382 0.0000000 3.5032025 24 Er 4.0599359 0.0000000 0.0685676 0.0000000 4.3991566 0.0000000 -0.1979073 0.0000000 3.3991658 25 S -3.4256684 0.0000000 0.0816218 0.0000000 -2.7537129 0.0000000 -0.0157042 0.0000000 -2.0808552 26 S -2.5194623 0.0000000 -0.4295159 0.0000000 -2.9275789 0.0000000 -0.4160488 0.0000000 -2.3752626 27 S -2.5194623 0.0000000 0.4295159 0.0000000 -2.9275789 0.0000000 0.4160488 0.0000000 -2.3752626 28 S -2.9767621 0.0000000 -0.0649877 0.0000000 -3.1602962 0.0000000 0.1433470 0.0000000 -1.9590618 29 S -2.3174128 0.0000000 0.5265816 0.0000000 -3.0886798 0.0000000 0.2480241 0.0000000 -2.8645250 30 S -3.0897564 0.0000000 -0.0842438 0.0000000 -2.1250998 0.0000000 -0.0069452 0.0000000 -3.0937710 31 S -2.9767621 0.0000000 0.0649877 0.0000000 -3.1602962 0.0000000 -0.1433470 0.0000000 -1.9590618 32 S -2.2562006 0.0000000 -0.3576717 0.0000000 -3.1958693 0.0000000 -0.4694898 0.0000000 -2.8987056 33 S -2.9036123 0.0000000 -0.3593213 0.0000000 -2.6244467 0.0000000 -0.4002719 0.0000000 -2.8542064 34 S -2.8652334 0.0000000 -0.0676186 0.0000000 -2.9364647 0.0000000 0.1824594 0.0000000 -1.8993332 35 S -2.2562006 0.0000000 0.3576717 0.0000000 -3.1958693 0.0000000 0.4694898 0.0000000 -2.8987056 36 S -3.0897564 0.0000000 0.0842438 0.0000000 -2.1250998 0.0000000 0.0069452 0.0000000 -3.0937710 37 S -2.9036123 0.0000000 0.3593213 0.0000000 -2.6244467 0.0000000 0.4002719 0.0000000 -2.8542064 38 S -2.7997938 0.0000000 -0.5298516 0.0000000 -2.8885513 0.0000000 -0.5437087 0.0000000 -2.7664277 39 S -2.2562006 0.0000000 -0.3576717 0.0000000 -3.1958693 0.0000000 -0.4694898 0.0000000 -2.8987056 40 S -2.9036123 0.0000000 -0.3593213 0.0000000 -2.6244467 0.0000000 -0.4002719 0.0000000 -2.8542064 41 S -2.7997938 0.0000000 0.5298516 0.0000000 -2.8885513 0.0000000 0.5437087 0.0000000 -2.7664277 42 S -2.7997938 0.0000000 -0.5298516 0.0000000 -2.8885513 0.0000000 -0.5437087 0.0000000 -2.7664277 43 S -3.4256684 0.0000000 0.0816218 0.0000000 -2.7537129 0.0000000 -0.0157042 0.0000000 -2.0808552 44 S -2.8652334 0.0000000 0.0676186 0.0000000 -2.9364647 0.0000000 -0.1824594 0.0000000 -1.8993332 45 S -2.3174128 0.0000000 -0.5265816 0.0000000 -3.0886798 0.0000000 -0.2480241 0.0000000 -2.8645250 46 S -2.8652334 0.0000000 0.0676186 0.0000000 -2.9364647 0.0000000 -0.1824594 0.0000000 -1.8993332 47 S -2.7997938 0.0000000 0.5298516 0.0000000 -2.8885513 0.0000000 0.5437087 0.0000000 -2.7664277 48 S -3.0897564 0.0000000 0.0842438 0.0000000 -2.1250998 0.0000000 0.0069452 0.0000000 -3.0937710 49 S -2.9767621 0.0000000 0.0649877 0.0000000 -3.1602962 0.0000000 -0.1433470 0.0000000 -1.9590618 50 S -2.9036123 0.0000000 0.3593213 0.0000000 -2.6244467 0.0000000 0.4002719 0.0000000 -2.8542064 51 S -2.2562006 0.0000000 0.3576717 0.0000000 -3.1958693 0.0000000 0.4694898 0.0000000 -2.8987056 52 S -2.5194623 0.0000000 -0.4295159 0.0000000 -2.9275789 0.0000000 -0.4160488 0.0000000 -2.3752626 53 S -2.8652334 0.0000000 -0.0676186 0.0000000 -2.9364647 0.0000000 0.1824594 0.0000000 -1.8993332 54 S -3.4256684 0.0000000 -0.0816218 0.0000000 -2.7537129 0.0000000 0.0157042 0.0000000 -2.0808552 55 S -3.4256684 0.0000000 -0.0816218 0.0000000 -2.7537129 0.0000000 0.0157042 0.0000000 -2.0808552 56 S -2.5194623 0.0000000 0.4295159 0.0000000 -2.9275789 0.0000000 0.4160488 0.0000000 -2.3752626 57 S -3.0897564 0.0000000 -0.0842438 0.0000000 -2.1250998 0.0000000 -0.0069452 0.0000000 -3.0937710 58 S -2.9767621 0.0000000 -0.0649877 0.0000000 -3.1602962 0.0000000 0.1433470 0.0000000 -1.9590618 59 S -2.3174128 0.0000000 0.5265816 0.0000000 -3.0886798 0.0000000 0.2480241 0.0000000 -2.8645250 60 S -2.3174128 0.0000000 -0.5265816 0.0000000 -3.0886798 0.0000000 -0.2480241 0.0000000 -2.8645250 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 32580/32580 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4410 Number of blocks in projector: 4410 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1350 Use submatrix version of eigh solver. (1) Block: 500 / 1350 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1000 / 1350 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1350 / 1350 (1) 323 eigenvectors found. (1) Complementary block size: 85 (1) Compute compressed projector. (1) Use standard solver. (1) 55 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 720 / 720 (1) 205 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 720 / 720 (1) 205 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 720 / 720 (1) 205 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 450 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 450 Use standard eigh solver. Tree of FC basis block matrices: - (4410, 4335), data: False |-- (450, 450), data: True |-- (450, 450), data: True |-- (720, 705), data: False |-- (720, 15), data: (720, 30) @ (30, 15) |-- (220, 205), data: True |-- (500, 485), data: False |-- (500, 15), data: (500, 30) @ (30, 15) |-- (250, 235), data: True |-- (250, 235), data: True |-- (720, 705), data: False |-- (720, 15), data: (720, 30) @ (30, 15) |-- (220, 205), data: True |-- (500, 485), data: False |-- (500, 15), data: (500, 30) @ (30, 15) |-- (250, 235), data: True |-- (250, 235), data: True |-- (720, 705), data: False |-- (720, 15), data: (720, 30) @ (30, 15) |-- (220, 205), data: True |-- (500, 485), data: False |-- (500, 15), data: (500, 30) @ (30, 15) |-- (250, 235), data: True |-- (250, 235), data: True |-- (1350, 1320), data: False |-- (1350, 55), data: (1350, 85) @ (85, 55) |-- (350, 323), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 470), data: False |-- (500, 30), data: (500, 60) @ (60, 30) |-- (250, 220), data: True |-- (250, 220), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 960 - Time: 1.362 Solver_block: 200 / 960 - Time: 1.282 Solver_block: 300 / 960 - Time: 1.402 Solver_block: 400 / 960 - Time: 1.840 Solver_block: 500 / 960 - Time: 1.984 Solver_block: 600 / 960 - Time: 2.129 Solver_block: 700 / 960 - Time: 2.503 Solver_block: 800 / 960 - Time: 2.192 Solver_block: 900 / 960 - Time: 2.246 Solver_block: 960 / 960 - Time: 1.117 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 19.186 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 32580/32580 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4410 Number of blocks in projector: 4410 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1350 Use submatrix version of eigh solver. (1) Block: 500 / 1350 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1000 / 1350 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1350 / 1350 (1) 323 eigenvectors found. (1) Complementary block size: 85 (1) Compute compressed projector. (1) Use standard solver. (1) 55 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 720 / 720 (1) 205 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 720 / 720 (1) 205 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 720 / 720 (1) 205 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 450 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 450 Use standard eigh solver. Tree of FC basis block matrices: - (4410, 4335), data: False |-- (450, 450), data: True |-- (450, 450), data: True |-- (720, 705), data: False |-- (720, 15), data: (720, 30) @ (30, 15) |-- (220, 205), data: True |-- (500, 485), data: False |-- (500, 15), data: (500, 30) @ (30, 15) |-- (250, 235), data: True |-- (250, 235), data: True |-- (720, 705), data: False |-- (720, 15), data: (720, 30) @ (30, 15) |-- (220, 205), data: True |-- (500, 485), data: False |-- (500, 15), data: (500, 30) @ (30, 15) |-- (250, 235), data: True |-- (250, 235), data: True |-- (720, 705), data: False |-- (720, 15), data: (720, 30) @ (30, 15) |-- (220, 205), data: True |-- (500, 485), data: False |-- (500, 15), data: (500, 30) @ (30, 15) |-- (250, 235), data: True |-- (250, 235), data: True |-- (1350, 1320), data: False |-- (1350, 55), data: (1350, 85) @ (85, 55) |-- (350, 323), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 470), data: False |-- (500, 30), data: (500, 60) @ (60, 30) |-- (250, 220), data: True |-- (250, 220), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 14:34:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:34:32]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.283890469999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.956404330000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.133278149999999 Atomic positions (fractional): 1 La 0.16982176445452 0.75000000000000 0.08766457058478 138.905 2 La 0.34205944216234 0.75000000000000 0.24633265812138 138.905 3 La 0.65794055783766 0.25000000000000 0.75366734187862 138.905 4 La 0.83017823554548 0.25000000000000 0.91233542941522 138.905 5 La 0.30622208525800 0.75000000000000 0.92136333508988 138.905 6 La 0.84205944216234 0.75000000000000 0.25366734187862 138.905 7 La 0.69377791474200 0.25000000000000 0.07863666491012 138.905 8 La 0.33017823554548 0.25000000000000 0.58766457058478 138.905 9 La 0.66982176445452 0.75000000000000 0.41233542941522 138.905 10 La 0.80622208525800 0.75000000000000 0.57863666491012 138.905 11 La 0.15794055783766 0.25000000000000 0.74633265812138 138.905 12 La 0.19377791474200 0.25000000000000 0.42136333508988 138.905 13 Er 0.09617756573537 0.25000000000000 0.25011162813906 167.259 14 Er 0.55654054309901 0.75000000000000 0.93109508389115 167.259 15 Er 0.56656507029498 0.25000000000000 0.57872674947850 167.259 16 Er 0.06656507029498 0.25000000000000 0.92127325052150 167.259 17 Er 0.59617756573537 0.25000000000000 0.24988837186094 167.259 18 Er 0.94345945690099 0.25000000000000 0.43109508389115 167.259 19 Er 0.05654054309901 0.75000000000000 0.56890491610885 167.259 20 Er 0.90382243426463 0.75000000000000 0.74988837186094 167.259 21 Er 0.44345945690099 0.25000000000000 0.06890491610885 167.259 22 Er 0.93343492970502 0.75000000000000 0.07872674947850 167.259 23 Er 0.43343492970502 0.75000000000000 0.42127325052150 167.259 24 Er 0.40382243426463 0.75000000000000 0.75011162813906 167.259 25 S 0.15903677792610 0.25000000000000 0.56236062523071 32.065 26 S 0.70937650024109 0.25000000000000 0.51570064440336 32.065 27 S 0.20937650024109 0.25000000000000 0.98429935559664 32.065 28 S 0.94030691955048 0.25000000000000 0.55890366947185 32.065 29 S 0.14612463860729 0.75000000000000 0.85192900924633 32.065 30 S 0.55093894435907 0.75000000000000 0.80657645516376 32.065 31 S 0.55969308044952 0.75000000000000 0.05890366947185 32.065 32 S 0.82234738420404 0.25000000000000 0.68411885774969 32.065 33 S 0.03523788948282 0.75000000000000 0.18248948285473 32.065 34 S 0.95691877358651 0.75000000000000 0.94727399461362 32.065 35 S 0.67765261579596 0.75000000000000 0.18411885774969 32.065 36 S 0.05093894435907 0.75000000000000 0.69342354483624 32.065 37 S 0.46476211051718 0.25000000000000 0.68248948285473 32.065 38 S 0.76807606393479 0.75000000000000 0.82162475999653 32.065 39 S 0.17765261579596 0.75000000000000 0.31588114225031 32.065 40 S 0.96476211051718 0.25000000000000 0.81751051714527 32.065 41 S 0.26807606393479 0.75000000000000 0.67837524000347 32.065 42 S 0.23192393606521 0.25000000000000 0.17837524000347 32.065 43 S 0.84096322207390 0.75000000000000 0.43763937476929 32.065 44 S 0.54308122641349 0.25000000000000 0.44727399461362 32.065 45 S 0.64612463860728 0.75000000000000 0.64807099075367 32.065 46 S 0.45691877358651 0.75000000000000 0.55272600538638 32.065 47 S 0.73192393606521 0.25000000000000 0.32162475999653 32.065 48 S 0.94906105564093 0.25000000000000 0.30657645516377 32.065 49 S 0.44030691955048 0.25000000000000 0.94109633052815 32.065 50 S 0.53523788948282 0.75000000000000 0.31751051714527 32.065 51 S 0.32234738420404 0.25000000000000 0.81588114225031 32.065 52 S 0.29062349975891 0.75000000000000 0.48429935559664 32.065 53 S 0.04308122641349 0.25000000000000 0.05272600538638 32.065 54 S 0.65903677792610 0.25000000000000 0.93763937476929 32.065 55 S 0.34096322207390 0.75000000000000 0.06236062523070 32.065 56 S 0.79062349975891 0.75000000000000 0.01570064440336 32.065 57 S 0.44906105564093 0.25000000000000 0.19342354483624 32.065 58 S 0.05969308044952 0.75000000000000 0.44109633052815 32.065 59 S 0.85387536139272 0.25000000000000 0.14807099075367 32.065 60 S 0.35387536139272 0.25000000000000 0.35192900924633 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.283890469999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.912808660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.133278149999999 Atomic positions (fractional): 1 La 0.16982176445452 0.37500000000000 0.08766457058478 138.905 > 1 2 La 0.16982176445452 0.87500000000000 0.08766457058478 138.905 > 1 3 La 0.34205944216234 0.37500000000000 0.24633265812138 138.905 > 3 4 La 0.34205944216234 0.87500000000000 0.24633265812138 138.905 > 3 5 La 0.65794055783766 0.12500000000000 0.75366734187862 138.905 > 5 6 La 0.65794055783766 0.62500000000000 0.75366734187862 138.905 > 5 7 La 0.83017823554548 0.12500000000000 0.91233542941522 138.905 > 7 8 La 0.83017823554548 0.62500000000000 0.91233542941522 138.905 > 7 9 La 0.30622208525800 0.37500000000000 0.92136333508988 138.905 > 9 10 La 0.30622208525800 0.87500000000000 0.92136333508988 138.905 > 9 11 La 0.84205944216234 0.37500000000000 0.25366734187862 138.905 > 11 12 La 0.84205944216234 0.87500000000000 0.25366734187862 138.905 > 11 13 La 0.69377791474200 0.12500000000000 0.07863666491012 138.905 > 13 14 La 0.69377791474200 0.62500000000000 0.07863666491012 138.905 > 13 15 La 0.33017823554548 0.12500000000000 0.58766457058478 138.905 > 15 16 La 0.33017823554548 0.62500000000000 0.58766457058478 138.905 > 15 17 La 0.66982176445452 0.37500000000000 0.41233542941522 138.905 > 17 18 La 0.66982176445452 0.87500000000000 0.41233542941522 138.905 > 17 19 La 0.80622208525800 0.37500000000000 0.57863666491012 138.905 > 19 20 La 0.80622208525800 0.87500000000000 0.57863666491012 138.905 > 19 21 La 0.15794055783766 0.12500000000000 0.74633265812138 138.905 > 21 22 La 0.15794055783766 0.62500000000000 0.74633265812138 138.905 > 21 23 La 0.19377791474200 0.12500000000000 0.42136333508988 138.905 > 23 24 La 0.19377791474200 0.62500000000000 0.42136333508988 138.905 > 23 25 Er 0.09617756573537 0.12500000000000 0.25011162813906 167.259 > 25 26 Er 0.09617756573537 0.62500000000000 0.25011162813906 167.259 > 25 27 Er 0.55654054309901 0.37500000000000 0.93109508389115 167.259 > 27 28 Er 0.55654054309901 0.87500000000000 0.93109508389115 167.259 > 27 29 Er 0.56656507029498 0.12500000000000 0.57872674947850 167.259 > 29 30 Er 0.56656507029498 0.62500000000000 0.57872674947850 167.259 > 29 31 Er 0.06656507029498 0.12500000000000 0.92127325052150 167.259 > 31 32 Er 0.06656507029498 0.62500000000000 0.92127325052150 167.259 > 31 33 Er 0.59617756573537 0.12500000000000 0.24988837186094 167.259 > 33 34 Er 0.59617756573537 0.62500000000000 0.24988837186094 167.259 > 33 35 Er 0.94345945690099 0.12500000000000 0.43109508389115 167.259 > 35 36 Er 0.94345945690099 0.62500000000000 0.43109508389115 167.259 > 35 37 Er 0.05654054309901 0.37500000000000 0.56890491610885 167.259 > 37 38 Er 0.05654054309901 0.87500000000000 0.56890491610885 167.259 > 37 39 Er 0.90382243426463 0.37500000000000 0.74988837186094 167.259 > 39 40 Er 0.90382243426463 0.87500000000000 0.74988837186094 167.259 > 39 41 Er 0.44345945690099 0.12500000000000 0.06890491610885 167.259 > 41 42 Er 0.44345945690099 0.62500000000000 0.06890491610885 167.259 > 41 43 Er 0.93343492970502 0.37500000000000 0.07872674947850 167.259 > 43 44 Er 0.93343492970502 0.87500000000000 0.07872674947850 167.259 > 43 45 Er 0.43343492970502 0.37500000000000 0.42127325052150 167.259 > 45 46 Er 0.43343492970502 0.87500000000000 0.42127325052150 167.259 > 45 47 Er 0.40382243426463 0.37500000000000 0.75011162813906 167.259 > 47 48 Er 0.40382243426463 0.87500000000000 0.75011162813906 167.259 > 47 49 S 0.15903677792610 0.12500000000000 0.56236062523071 32.065 > 49 50 S 0.15903677792610 0.62500000000000 0.56236062523071 32.065 > 49 51 S 0.70937650024109 0.12500000000000 0.51570064440336 32.065 > 51 52 S 0.70937650024109 0.62500000000000 0.51570064440336 32.065 > 51 53 S 0.20937650024109 0.12500000000000 0.98429935559664 32.065 > 53 54 S 0.20937650024109 0.62500000000000 0.98429935559664 32.065 > 53 55 S 0.94030691955048 0.12500000000000 0.55890366947185 32.065 > 55 56 S 0.94030691955048 0.62500000000000 0.55890366947185 32.065 > 55 57 S 0.14612463860729 0.37500000000000 0.85192900924633 32.065 > 57 58 S 0.14612463860729 0.87500000000000 0.85192900924633 32.065 > 57 59 S 0.55093894435907 0.37500000000000 0.80657645516376 32.065 > 59 60 S 0.55093894435907 0.87500000000000 0.80657645516376 32.065 > 59 61 S 0.55969308044952 0.37500000000000 0.05890366947185 32.065 > 61 62 S 0.55969308044952 0.87500000000000 0.05890366947185 32.065 > 61 63 S 0.82234738420404 0.12500000000000 0.68411885774969 32.065 > 63 64 S 0.82234738420404 0.62500000000000 0.68411885774969 32.065 > 63 65 S 0.03523788948282 0.37500000000000 0.18248948285473 32.065 > 65 66 S 0.03523788948282 0.87500000000000 0.18248948285473 32.065 > 65 67 S 0.95691877358651 0.37500000000000 0.94727399461362 32.065 > 67 68 S 0.95691877358651 0.87500000000000 0.94727399461362 32.065 > 67 69 S 0.67765261579596 0.37500000000000 0.18411885774969 32.065 > 69 70 S 0.67765261579596 0.87500000000000 0.18411885774969 32.065 > 69 71 S 0.05093894435907 0.37500000000000 0.69342354483624 32.065 > 71 72 S 0.05093894435907 0.87500000000000 0.69342354483624 32.065 > 71 73 S 0.46476211051718 0.12500000000000 0.68248948285473 32.065 > 73 74 S 0.46476211051718 0.62500000000000 0.68248948285473 32.065 > 73 75 S 0.76807606393479 0.37500000000000 0.82162475999653 32.065 > 75 76 S 0.76807606393479 0.87500000000000 0.82162475999653 32.065 > 75 77 S 0.17765261579596 0.37500000000000 0.31588114225031 32.065 > 77 78 S 0.17765261579596 0.87500000000000 0.31588114225031 32.065 > 77 79 S 0.96476211051718 0.12500000000000 0.81751051714527 32.065 > 79 80 S 0.96476211051718 0.62500000000000 0.81751051714527 32.065 > 79 81 S 0.26807606393479 0.37500000000000 0.67837524000347 32.065 > 81 82 S 0.26807606393479 0.87500000000000 0.67837524000347 32.065 > 81 83 S 0.23192393606521 0.12500000000000 0.17837524000347 32.065 > 83 84 S 0.23192393606521 0.62500000000000 0.17837524000347 32.065 > 83 85 S 0.84096322207390 0.37500000000000 0.43763937476929 32.065 > 85 86 S 0.84096322207390 0.87500000000000 0.43763937476929 32.065 > 85 87 S 0.54308122641349 0.12500000000000 0.44727399461362 32.065 > 87 88 S 0.54308122641349 0.62500000000000 0.44727399461362 32.065 > 87 89 S 0.64612463860728 0.37500000000000 0.64807099075367 32.065 > 89 90 S 0.64612463860728 0.87500000000000 0.64807099075367 32.065 > 89 91 S 0.45691877358651 0.37500000000000 0.55272600538638 32.065 > 91 92 S 0.45691877358651 0.87500000000000 0.55272600538638 32.065 > 91 93 S 0.73192393606521 0.12500000000000 0.32162475999653 32.065 > 93 94 S 0.73192393606521 0.62500000000000 0.32162475999653 32.065 > 93 95 S 0.94906105564093 0.12500000000000 0.30657645516377 32.065 > 95 96 S 0.94906105564093 0.62500000000000 0.30657645516377 32.065 > 95 97 S 0.44030691955048 0.12500000000000 0.94109633052815 32.065 > 97 98 S 0.44030691955048 0.62500000000000 0.94109633052815 32.065 > 97 99 S 0.53523788948282 0.37500000000000 0.31751051714527 32.065 > 99 100 S 0.53523788948282 0.87500000000000 0.31751051714527 32.065 > 99 101 S 0.32234738420404 0.12500000000000 0.81588114225031 32.065 > 101 102 S 0.32234738420404 0.62500000000000 0.81588114225031 32.065 > 101 103 S 0.29062349975891 0.37500000000000 0.48429935559664 32.065 > 103 104 S 0.29062349975891 0.87500000000000 0.48429935559664 32.065 > 103 105 S 0.04308122641349 0.12500000000000 0.05272600538638 32.065 > 105 106 S 0.04308122641349 0.62500000000000 0.05272600538638 32.065 > 105 107 S 0.65903677792610 0.12500000000000 0.93763937476929 32.065 > 107 108 S 0.65903677792610 0.62500000000000 0.93763937476929 32.065 > 107 109 S 0.34096322207390 0.37500000000000 0.06236062523070 32.065 > 109 110 S 0.34096322207390 0.87500000000000 0.06236062523070 32.065 > 109 111 S 0.79062349975891 0.37500000000000 0.01570064440336 32.065 > 111 112 S 0.79062349975891 0.87500000000000 0.01570064440336 32.065 > 111 113 S 0.44906105564093 0.12500000000000 0.19342354483624 32.065 > 113 114 S 0.44906105564093 0.62500000000000 0.19342354483624 32.065 > 113 115 S 0.05969308044952 0.37500000000000 0.44109633052815 32.065 > 115 116 S 0.05969308044952 0.87500000000000 0.44109633052815 32.065 > 115 117 S 0.85387536139272 0.12500000000000 0.14807099075367 32.065 > 117 118 S 0.85387536139272 0.62500000000000 0.14807099075367 32.065 > 117 119 S 0.35387536139272 0.12500000000000 0.35192900924633 32.065 > 119 120 S 0.35387536139272 0.62500000000000 0.35192900924633 32.065 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0153790 0.0000000 0.0000000 0.0000000 7.8909615 0.0000000 0.0000000 0.0000000 7.6475872 -------------------------- Born effective charges -------------------------- 1 La 4.5569663 0.0000000 -0.2815556 0.0000000 4.2139873 0.0000000 -0.2898118 0.0000000 3.8405530 2 La 4.4057385 0.0000000 0.4637185 0.0000000 4.5197838 0.0000000 0.0111324 0.0000000 4.1836282 3 La 4.4057385 0.0000000 0.4637185 0.0000000 4.5197838 0.0000000 0.0111324 0.0000000 4.1836282 4 La 4.5569663 0.0000000 -0.2815556 0.0000000 4.2139873 0.0000000 -0.2898118 0.0000000 3.8405530 5 La 4.3722985 0.0000000 0.0099935 0.0000000 4.4350205 0.0000000 0.0659501 0.0000000 4.0727314 6 La 4.4057385 0.0000000 -0.4637185 0.0000000 4.5197838 0.0000000 -0.0111324 0.0000000 4.1836282 7 La 4.3722985 0.0000000 0.0099935 0.0000000 4.4350205 0.0000000 0.0659501 0.0000000 4.0727314 8 La 4.5569663 0.0000000 0.2815556 0.0000000 4.2139873 0.0000000 0.2898118 0.0000000 3.8405530 9 La 4.5569663 0.0000000 0.2815556 0.0000000 4.2139873 0.0000000 0.2898118 0.0000000 3.8405530 10 La 4.3722985 0.0000000 -0.0099935 0.0000000 4.4350205 0.0000000 -0.0659501 0.0000000 4.0727314 11 La 4.4057385 0.0000000 -0.4637185 0.0000000 4.5197838 0.0000000 -0.0111324 0.0000000 4.1836282 12 La 4.3722985 0.0000000 -0.0099935 0.0000000 4.4350205 0.0000000 -0.0659501 0.0000000 4.0727314 13 Er 4.0599359 0.0000000 -0.0685676 0.0000000 4.3991566 0.0000000 0.1979073 0.0000000 3.3991658 14 Er 3.7260621 0.0000000 -0.1677152 0.0000000 4.4677916 0.0000000 -0.0686404 0.0000000 3.7928676 15 Er 4.0329008 0.0000000 -0.1754070 0.0000000 3.6649598 0.0000000 -0.0055382 0.0000000 3.5032025 16 Er 4.0329008 0.0000000 0.1754070 0.0000000 3.6649598 0.0000000 0.0055382 0.0000000 3.5032025 17 Er 4.0599359 0.0000000 0.0685676 0.0000000 4.3991566 0.0000000 -0.1979073 0.0000000 3.3991658 18 Er 3.7260621 0.0000000 0.1677152 0.0000000 4.4677916 0.0000000 0.0686404 0.0000000 3.7928676 19 Er 3.7260621 0.0000000 0.1677152 0.0000000 4.4677916 0.0000000 0.0686404 0.0000000 3.7928676 20 Er 4.0599359 0.0000000 -0.0685676 0.0000000 4.3991566 0.0000000 0.1979073 0.0000000 3.3991658 21 Er 3.7260621 0.0000000 -0.1677152 0.0000000 4.4677916 0.0000000 -0.0686404 0.0000000 3.7928676 22 Er 4.0329008 0.0000000 0.1754070 0.0000000 3.6649598 0.0000000 0.0055382 0.0000000 3.5032025 23 Er 4.0329008 0.0000000 -0.1754070 0.0000000 3.6649598 0.0000000 -0.0055382 0.0000000 3.5032025 24 Er 4.0599359 0.0000000 0.0685676 0.0000000 4.3991566 0.0000000 -0.1979073 0.0000000 3.3991658 25 S -3.4256684 0.0000000 0.0816218 0.0000000 -2.7537129 0.0000000 -0.0157042 0.0000000 -2.0808552 26 S -2.5194623 0.0000000 -0.4295159 0.0000000 -2.9275789 0.0000000 -0.4160488 0.0000000 -2.3752626 27 S -2.5194623 0.0000000 0.4295159 0.0000000 -2.9275789 0.0000000 0.4160488 0.0000000 -2.3752626 28 S -2.9767621 0.0000000 -0.0649877 0.0000000 -3.1602962 0.0000000 0.1433470 0.0000000 -1.9590618 29 S -2.3174128 0.0000000 0.5265816 0.0000000 -3.0886798 0.0000000 0.2480241 0.0000000 -2.8645250 30 S -3.0897564 0.0000000 -0.0842438 0.0000000 -2.1250998 0.0000000 -0.0069452 0.0000000 -3.0937710 31 S -2.9767621 0.0000000 0.0649877 0.0000000 -3.1602962 0.0000000 -0.1433470 0.0000000 -1.9590618 32 S -2.2562006 0.0000000 -0.3576717 0.0000000 -3.1958693 0.0000000 -0.4694898 0.0000000 -2.8987056 33 S -2.9036123 0.0000000 -0.3593213 0.0000000 -2.6244467 0.0000000 -0.4002719 0.0000000 -2.8542064 34 S -2.8652334 0.0000000 -0.0676186 0.0000000 -2.9364647 0.0000000 0.1824594 0.0000000 -1.8993332 35 S -2.2562006 0.0000000 0.3576717 0.0000000 -3.1958693 0.0000000 0.4694898 0.0000000 -2.8987056 36 S -3.0897564 0.0000000 0.0842438 0.0000000 -2.1250998 0.0000000 0.0069452 0.0000000 -3.0937710 37 S -2.9036123 0.0000000 0.3593213 0.0000000 -2.6244467 0.0000000 0.4002719 0.0000000 -2.8542064 38 S -2.7997938 0.0000000 -0.5298516 0.0000000 -2.8885513 0.0000000 -0.5437087 0.0000000 -2.7664277 39 S -2.2562006 0.0000000 -0.3576717 0.0000000 -3.1958693 0.0000000 -0.4694898 0.0000000 -2.8987056 40 S -2.9036123 0.0000000 -0.3593213 0.0000000 -2.6244467 0.0000000 -0.4002719 0.0000000 -2.8542064 41 S -2.7997938 0.0000000 0.5298516 0.0000000 -2.8885513 0.0000000 0.5437087 0.0000000 -2.7664277 42 S -2.7997938 0.0000000 -0.5298516 0.0000000 -2.8885513 0.0000000 -0.5437087 0.0000000 -2.7664277 43 S -3.4256684 0.0000000 0.0816218 0.0000000 -2.7537129 0.0000000 -0.0157042 0.0000000 -2.0808552 44 S -2.8652334 0.0000000 0.0676186 0.0000000 -2.9364647 0.0000000 -0.1824594 0.0000000 -1.8993332 45 S -2.3174128 0.0000000 -0.5265816 0.0000000 -3.0886798 0.0000000 -0.2480241 0.0000000 -2.8645250 46 S -2.8652334 0.0000000 0.0676186 0.0000000 -2.9364647 0.0000000 -0.1824594 0.0000000 -1.8993332 47 S -2.7997938 0.0000000 0.5298516 0.0000000 -2.8885513 0.0000000 0.5437087 0.0000000 -2.7664277 48 S -3.0897564 0.0000000 0.0842438 0.0000000 -2.1250998 0.0000000 0.0069452 0.0000000 -3.0937710 49 S -2.9767621 0.0000000 0.0649877 0.0000000 -3.1602962 0.0000000 -0.1433470 0.0000000 -1.9590618 50 S -2.9036123 0.0000000 0.3593213 0.0000000 -2.6244467 0.0000000 0.4002719 0.0000000 -2.8542064 51 S -2.2562006 0.0000000 0.3576717 0.0000000 -3.1958693 0.0000000 0.4694898 0.0000000 -2.8987056 52 S -2.5194623 0.0000000 -0.4295159 0.0000000 -2.9275789 0.0000000 -0.4160488 0.0000000 -2.3752626 53 S -2.8652334 0.0000000 -0.0676186 0.0000000 -2.9364647 0.0000000 0.1824594 0.0000000 -1.8993332 54 S -3.4256684 0.0000000 -0.0816218 0.0000000 -2.7537129 0.0000000 0.0157042 0.0000000 -2.0808552 55 S -3.4256684 0.0000000 -0.0816218 0.0000000 -2.7537129 0.0000000 0.0157042 0.0000000 -2.0808552 56 S -2.5194623 0.0000000 0.4295159 0.0000000 -2.9275789 0.0000000 0.4160488 0.0000000 -2.3752626 57 S -3.0897564 0.0000000 -0.0842438 0.0000000 -2.1250998 0.0000000 -0.0069452 0.0000000 -3.0937710 58 S -2.9767621 0.0000000 -0.0649877 0.0000000 -3.1602962 0.0000000 0.1433470 0.0000000 -1.9590618 59 S -2.3174128 0.0000000 0.5265816 0.0000000 -3.0886798 0.0000000 0.2480241 0.0000000 -2.8645250 60 S -2.3174128 0.0000000 -0.5265816 0.0000000 -3.0886798 0.0000000 -0.2480241 0.0000000 -2.8645250 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 27, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 59, 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[ 63, 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[ 67, 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[ 75, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (yxy) 0.00000003 (yxy) 0.00000003 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 14:35:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:35:37]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.283890469999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.956404330000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.133278149999999 Atomic positions (fractional): 1 La 0.16982176445452 0.75000000000000 0.08766457058478 138.905 2 La 0.34205944216234 0.75000000000000 0.24633265812138 138.905 3 La 0.65794055783766 0.25000000000000 0.75366734187862 138.905 4 La 0.83017823554548 0.25000000000000 0.91233542941522 138.905 5 La 0.30622208525800 0.75000000000000 0.92136333508988 138.905 6 La 0.84205944216234 0.75000000000000 0.25366734187862 138.905 7 La 0.69377791474200 0.25000000000000 0.07863666491012 138.905 8 La 0.33017823554548 0.25000000000000 0.58766457058478 138.905 9 La 0.66982176445452 0.75000000000000 0.41233542941522 138.905 10 La 0.80622208525800 0.75000000000000 0.57863666491012 138.905 11 La 0.15794055783766 0.25000000000000 0.74633265812138 138.905 12 La 0.19377791474200 0.25000000000000 0.42136333508988 138.905 13 Er 0.09617756573537 0.25000000000000 0.25011162813906 167.259 14 Er 0.55654054309901 0.75000000000000 0.93109508389115 167.259 15 Er 0.56656507029498 0.25000000000000 0.57872674947850 167.259 16 Er 0.06656507029498 0.25000000000000 0.92127325052150 167.259 17 Er 0.59617756573537 0.25000000000000 0.24988837186094 167.259 18 Er 0.94345945690099 0.25000000000000 0.43109508389115 167.259 19 Er 0.05654054309901 0.75000000000000 0.56890491610885 167.259 20 Er 0.90382243426463 0.75000000000000 0.74988837186094 167.259 21 Er 0.44345945690099 0.25000000000000 0.06890491610885 167.259 22 Er 0.93343492970502 0.75000000000000 0.07872674947850 167.259 23 Er 0.43343492970502 0.75000000000000 0.42127325052150 167.259 24 Er 0.40382243426463 0.75000000000000 0.75011162813906 167.259 25 S 0.15903677792610 0.25000000000000 0.56236062523071 32.065 26 S 0.70937650024109 0.25000000000000 0.51570064440336 32.065 27 S 0.20937650024109 0.25000000000000 0.98429935559664 32.065 28 S 0.94030691955048 0.25000000000000 0.55890366947185 32.065 29 S 0.14612463860729 0.75000000000000 0.85192900924633 32.065 30 S 0.55093894435907 0.75000000000000 0.80657645516376 32.065 31 S 0.55969308044952 0.75000000000000 0.05890366947185 32.065 32 S 0.82234738420404 0.25000000000000 0.68411885774969 32.065 33 S 0.03523788948282 0.75000000000000 0.18248948285473 32.065 34 S 0.95691877358651 0.75000000000000 0.94727399461362 32.065 35 S 0.67765261579596 0.75000000000000 0.18411885774969 32.065 36 S 0.05093894435907 0.75000000000000 0.69342354483624 32.065 37 S 0.46476211051718 0.25000000000000 0.68248948285473 32.065 38 S 0.76807606393479 0.75000000000000 0.82162475999653 32.065 39 S 0.17765261579596 0.75000000000000 0.31588114225031 32.065 40 S 0.96476211051718 0.25000000000000 0.81751051714527 32.065 41 S 0.26807606393479 0.75000000000000 0.67837524000347 32.065 42 S 0.23192393606521 0.25000000000000 0.17837524000347 32.065 43 S 0.84096322207390 0.75000000000000 0.43763937476929 32.065 44 S 0.54308122641349 0.25000000000000 0.44727399461362 32.065 45 S 0.64612463860728 0.75000000000000 0.64807099075367 32.065 46 S 0.45691877358651 0.75000000000000 0.55272600538638 32.065 47 S 0.73192393606521 0.25000000000000 0.32162475999653 32.065 48 S 0.94906105564093 0.25000000000000 0.30657645516377 32.065 49 S 0.44030691955048 0.25000000000000 0.94109633052815 32.065 50 S 0.53523788948282 0.75000000000000 0.31751051714527 32.065 51 S 0.32234738420404 0.25000000000000 0.81588114225031 32.065 52 S 0.29062349975891 0.75000000000000 0.48429935559664 32.065 53 S 0.04308122641349 0.25000000000000 0.05272600538638 32.065 54 S 0.65903677792610 0.25000000000000 0.93763937476929 32.065 55 S 0.34096322207390 0.75000000000000 0.06236062523070 32.065 56 S 0.79062349975891 0.75000000000000 0.01570064440336 32.065 57 S 0.44906105564093 0.25000000000000 0.19342354483624 32.065 58 S 0.05969308044952 0.75000000000000 0.44109633052815 32.065 59 S 0.85387536139272 0.25000000000000 0.14807099075367 32.065 60 S 0.35387536139272 0.25000000000000 0.35192900924633 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.283890469999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.912808660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.133278149999999 Atomic positions (fractional): 1 La 0.16982176445452 0.37500000000000 0.08766457058478 138.905 > 1 2 La 0.16982176445452 0.87500000000000 0.08766457058478 138.905 > 1 3 La 0.34205944216234 0.37500000000000 0.24633265812138 138.905 > 3 4 La 0.34205944216234 0.87500000000000 0.24633265812138 138.905 > 3 5 La 0.65794055783766 0.12500000000000 0.75366734187862 138.905 > 5 6 La 0.65794055783766 0.62500000000000 0.75366734187862 138.905 > 5 7 La 0.83017823554548 0.12500000000000 0.91233542941522 138.905 > 7 8 La 0.83017823554548 0.62500000000000 0.91233542941522 138.905 > 7 9 La 0.30622208525800 0.37500000000000 0.92136333508988 138.905 > 9 10 La 0.30622208525800 0.87500000000000 0.92136333508988 138.905 > 9 11 La 0.84205944216234 0.37500000000000 0.25366734187862 138.905 > 11 12 La 0.84205944216234 0.87500000000000 0.25366734187862 138.905 > 11 13 La 0.69377791474200 0.12500000000000 0.07863666491012 138.905 > 13 14 La 0.69377791474200 0.62500000000000 0.07863666491012 138.905 > 13 15 La 0.33017823554548 0.12500000000000 0.58766457058478 138.905 > 15 16 La 0.33017823554548 0.62500000000000 0.58766457058478 138.905 > 15 17 La 0.66982176445452 0.37500000000000 0.41233542941522 138.905 > 17 18 La 0.66982176445452 0.87500000000000 0.41233542941522 138.905 > 17 19 La 0.80622208525800 0.37500000000000 0.57863666491012 138.905 > 19 20 La 0.80622208525800 0.87500000000000 0.57863666491012 138.905 > 19 21 La 0.15794055783766 0.12500000000000 0.74633265812138 138.905 > 21 22 La 0.15794055783766 0.62500000000000 0.74633265812138 138.905 > 21 23 La 0.19377791474200 0.12500000000000 0.42136333508988 138.905 > 23 24 La 0.19377791474200 0.62500000000000 0.42136333508988 138.905 > 23 25 Er 0.09617756573537 0.12500000000000 0.25011162813906 167.259 > 25 26 Er 0.09617756573537 0.62500000000000 0.25011162813906 167.259 > 25 27 Er 0.55654054309901 0.37500000000000 0.93109508389115 167.259 > 27 28 Er 0.55654054309901 0.87500000000000 0.93109508389115 167.259 > 27 29 Er 0.56656507029498 0.12500000000000 0.57872674947850 167.259 > 29 30 Er 0.56656507029498 0.62500000000000 0.57872674947850 167.259 > 29 31 Er 0.06656507029498 0.12500000000000 0.92127325052150 167.259 > 31 32 Er 0.06656507029498 0.62500000000000 0.92127325052150 167.259 > 31 33 Er 0.59617756573537 0.12500000000000 0.24988837186094 167.259 > 33 34 Er 0.59617756573537 0.62500000000000 0.24988837186094 167.259 > 33 35 Er 0.94345945690099 0.12500000000000 0.43109508389115 167.259 > 35 36 Er 0.94345945690099 0.62500000000000 0.43109508389115 167.259 > 35 37 Er 0.05654054309901 0.37500000000000 0.56890491610885 167.259 > 37 38 Er 0.05654054309901 0.87500000000000 0.56890491610885 167.259 > 37 39 Er 0.90382243426463 0.37500000000000 0.74988837186094 167.259 > 39 40 Er 0.90382243426463 0.87500000000000 0.74988837186094 167.259 > 39 41 Er 0.44345945690099 0.12500000000000 0.06890491610885 167.259 > 41 42 Er 0.44345945690099 0.62500000000000 0.06890491610885 167.259 > 41 43 Er 0.93343492970502 0.37500000000000 0.07872674947850 167.259 > 43 44 Er 0.93343492970502 0.87500000000000 0.07872674947850 167.259 > 43 45 Er 0.43343492970502 0.37500000000000 0.42127325052150 167.259 > 45 46 Er 0.43343492970502 0.87500000000000 0.42127325052150 167.259 > 45 47 Er 0.40382243426463 0.37500000000000 0.75011162813906 167.259 > 47 48 Er 0.40382243426463 0.87500000000000 0.75011162813906 167.259 > 47 49 S 0.15903677792610 0.12500000000000 0.56236062523071 32.065 > 49 50 S 0.15903677792610 0.62500000000000 0.56236062523071 32.065 > 49 51 S 0.70937650024109 0.12500000000000 0.51570064440336 32.065 > 51 52 S 0.70937650024109 0.62500000000000 0.51570064440336 32.065 > 51 53 S 0.20937650024109 0.12500000000000 0.98429935559664 32.065 > 53 54 S 0.20937650024109 0.62500000000000 0.98429935559664 32.065 > 53 55 S 0.94030691955048 0.12500000000000 0.55890366947185 32.065 > 55 56 S 0.94030691955048 0.62500000000000 0.55890366947185 32.065 > 55 57 S 0.14612463860729 0.37500000000000 0.85192900924633 32.065 > 57 58 S 0.14612463860729 0.87500000000000 0.85192900924633 32.065 > 57 59 S 0.55093894435907 0.37500000000000 0.80657645516376 32.065 > 59 60 S 0.55093894435907 0.87500000000000 0.80657645516376 32.065 > 59 61 S 0.55969308044952 0.37500000000000 0.05890366947185 32.065 > 61 62 S 0.55969308044952 0.87500000000000 0.05890366947185 32.065 > 61 63 S 0.82234738420404 0.12500000000000 0.68411885774969 32.065 > 63 64 S 0.82234738420404 0.62500000000000 0.68411885774969 32.065 > 63 65 S 0.03523788948282 0.37500000000000 0.18248948285473 32.065 > 65 66 S 0.03523788948282 0.87500000000000 0.18248948285473 32.065 > 65 67 S 0.95691877358651 0.37500000000000 0.94727399461362 32.065 > 67 68 S 0.95691877358651 0.87500000000000 0.94727399461362 32.065 > 67 69 S 0.67765261579596 0.37500000000000 0.18411885774969 32.065 > 69 70 S 0.67765261579596 0.87500000000000 0.18411885774969 32.065 > 69 71 S 0.05093894435907 0.37500000000000 0.69342354483624 32.065 > 71 72 S 0.05093894435907 0.87500000000000 0.69342354483624 32.065 > 71 73 S 0.46476211051718 0.12500000000000 0.68248948285473 32.065 > 73 74 S 0.46476211051718 0.62500000000000 0.68248948285473 32.065 > 73 75 S 0.76807606393479 0.37500000000000 0.82162475999653 32.065 > 75 76 S 0.76807606393479 0.87500000000000 0.82162475999653 32.065 > 75 77 S 0.17765261579596 0.37500000000000 0.31588114225031 32.065 > 77 78 S 0.17765261579596 0.87500000000000 0.31588114225031 32.065 > 77 79 S 0.96476211051718 0.12500000000000 0.81751051714527 32.065 > 79 80 S 0.96476211051718 0.62500000000000 0.81751051714527 32.065 > 79 81 S 0.26807606393479 0.37500000000000 0.67837524000347 32.065 > 81 82 S 0.26807606393479 0.87500000000000 0.67837524000347 32.065 > 81 83 S 0.23192393606521 0.12500000000000 0.17837524000347 32.065 > 83 84 S 0.23192393606521 0.62500000000000 0.17837524000347 32.065 > 83 85 S 0.84096322207390 0.37500000000000 0.43763937476929 32.065 > 85 86 S 0.84096322207390 0.87500000000000 0.43763937476929 32.065 > 85 87 S 0.54308122641349 0.12500000000000 0.44727399461362 32.065 > 87 88 S 0.54308122641349 0.62500000000000 0.44727399461362 32.065 > 87 89 S 0.64612463860728 0.37500000000000 0.64807099075367 32.065 > 89 90 S 0.64612463860728 0.87500000000000 0.64807099075367 32.065 > 89 91 S 0.45691877358651 0.37500000000000 0.55272600538638 32.065 > 91 92 S 0.45691877358651 0.87500000000000 0.55272600538638 32.065 > 91 93 S 0.73192393606521 0.12500000000000 0.32162475999653 32.065 > 93 94 S 0.73192393606521 0.62500000000000 0.32162475999653 32.065 > 93 95 S 0.94906105564093 0.12500000000000 0.30657645516377 32.065 > 95 96 S 0.94906105564093 0.62500000000000 0.30657645516377 32.065 > 95 97 S 0.44030691955048 0.12500000000000 0.94109633052815 32.065 > 97 98 S 0.44030691955048 0.62500000000000 0.94109633052815 32.065 > 97 99 S 0.53523788948282 0.37500000000000 0.31751051714527 32.065 > 99 100 S 0.53523788948282 0.87500000000000 0.31751051714527 32.065 > 99 101 S 0.32234738420404 0.12500000000000 0.81588114225031 32.065 > 101 102 S 0.32234738420404 0.62500000000000 0.81588114225031 32.065 > 101 103 S 0.29062349975891 0.37500000000000 0.48429935559664 32.065 > 103 104 S 0.29062349975891 0.87500000000000 0.48429935559664 32.065 > 103 105 S 0.04308122641349 0.12500000000000 0.05272600538638 32.065 > 105 106 S 0.04308122641349 0.62500000000000 0.05272600538638 32.065 > 105 107 S 0.65903677792610 0.12500000000000 0.93763937476929 32.065 > 107 108 S 0.65903677792610 0.62500000000000 0.93763937476929 32.065 > 107 109 S 0.34096322207390 0.37500000000000 0.06236062523070 32.065 > 109 110 S 0.34096322207390 0.87500000000000 0.06236062523070 32.065 > 109 111 S 0.79062349975891 0.37500000000000 0.01570064440336 32.065 > 111 112 S 0.79062349975891 0.87500000000000 0.01570064440336 32.065 > 111 113 S 0.44906105564093 0.12500000000000 0.19342354483624 32.065 > 113 114 S 0.44906105564093 0.62500000000000 0.19342354483624 32.065 > 113 115 S 0.05969308044952 0.37500000000000 0.44109633052815 32.065 > 115 116 S 0.05969308044952 0.87500000000000 0.44109633052815 32.065 > 115 117 S 0.85387536139272 0.12500000000000 0.14807099075367 32.065 > 117 118 S 0.85387536139272 0.62500000000000 0.14807099075367 32.065 > 117 119 S 0.35387536139272 0.12500000000000 0.35192900924633 32.065 > 119 120 S 0.35387536139272 0.62500000000000 0.35192900924633 32.065 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.0153790 0.0000000 0.0000000 0.0000000 7.8909615 0.0000000 0.0000000 0.0000000 7.6475872 -------------------------- Born effective charges -------------------------- 1 La 4.5569663 0.0000000 -0.2815556 0.0000000 4.2139873 0.0000000 -0.2898118 0.0000000 3.8405530 2 La 4.4057385 0.0000000 0.4637185 0.0000000 4.5197838 0.0000000 0.0111324 0.0000000 4.1836282 3 La 4.4057385 0.0000000 0.4637185 0.0000000 4.5197838 0.0000000 0.0111324 0.0000000 4.1836282 4 La 4.5569663 0.0000000 -0.2815556 0.0000000 4.2139873 0.0000000 -0.2898118 0.0000000 3.8405530 5 La 4.3722985 0.0000000 0.0099935 0.0000000 4.4350205 0.0000000 0.0659501 0.0000000 4.0727314 6 La 4.4057385 0.0000000 -0.4637185 0.0000000 4.5197838 0.0000000 -0.0111324 0.0000000 4.1836282 7 La 4.3722985 0.0000000 0.0099935 0.0000000 4.4350205 0.0000000 0.0659501 0.0000000 4.0727314 8 La 4.5569663 0.0000000 0.2815556 0.0000000 4.2139873 0.0000000 0.2898118 0.0000000 3.8405530 9 La 4.5569663 0.0000000 0.2815556 0.0000000 4.2139873 0.0000000 0.2898118 0.0000000 3.8405530 10 La 4.3722985 0.0000000 -0.0099935 0.0000000 4.4350205 0.0000000 -0.0659501 0.0000000 4.0727314 11 La 4.4057385 0.0000000 -0.4637185 0.0000000 4.5197838 0.0000000 -0.0111324 0.0000000 4.1836282 12 La 4.3722985 0.0000000 -0.0099935 0.0000000 4.4350205 0.0000000 -0.0659501 0.0000000 4.0727314 13 Er 4.0599359 0.0000000 -0.0685676 0.0000000 4.3991566 0.0000000 0.1979073 0.0000000 3.3991658 14 Er 3.7260621 0.0000000 -0.1677152 0.0000000 4.4677916 0.0000000 -0.0686404 0.0000000 3.7928676 15 Er 4.0329008 0.0000000 -0.1754070 0.0000000 3.6649598 0.0000000 -0.0055382 0.0000000 3.5032025 16 Er 4.0329008 0.0000000 0.1754070 0.0000000 3.6649598 0.0000000 0.0055382 0.0000000 3.5032025 17 Er 4.0599359 0.0000000 0.0685676 0.0000000 4.3991566 0.0000000 -0.1979073 0.0000000 3.3991658 18 Er 3.7260621 0.0000000 0.1677152 0.0000000 4.4677916 0.0000000 0.0686404 0.0000000 3.7928676 19 Er 3.7260621 0.0000000 0.1677152 0.0000000 4.4677916 0.0000000 0.0686404 0.0000000 3.7928676 20 Er 4.0599359 0.0000000 -0.0685676 0.0000000 4.3991566 0.0000000 0.1979073 0.0000000 3.3991658 21 Er 3.7260621 0.0000000 -0.1677152 0.0000000 4.4677916 0.0000000 -0.0686404 0.0000000 3.7928676 22 Er 4.0329008 0.0000000 0.1754070 0.0000000 3.6649598 0.0000000 0.0055382 0.0000000 3.5032025 23 Er 4.0329008 0.0000000 -0.1754070 0.0000000 3.6649598 0.0000000 -0.0055382 0.0000000 3.5032025 24 Er 4.0599359 0.0000000 0.0685676 0.0000000 4.3991566 0.0000000 -0.1979073 0.0000000 3.3991658 25 S -3.4256684 0.0000000 0.0816218 0.0000000 -2.7537129 0.0000000 -0.0157042 0.0000000 -2.0808552 26 S -2.5194623 0.0000000 -0.4295159 0.0000000 -2.9275789 0.0000000 -0.4160488 0.0000000 -2.3752626 27 S -2.5194623 0.0000000 0.4295159 0.0000000 -2.9275789 0.0000000 0.4160488 0.0000000 -2.3752626 28 S -2.9767621 0.0000000 -0.0649877 0.0000000 -3.1602962 0.0000000 0.1433470 0.0000000 -1.9590618 29 S -2.3174128 0.0000000 0.5265816 0.0000000 -3.0886798 0.0000000 0.2480241 0.0000000 -2.8645250 30 S -3.0897564 0.0000000 -0.0842438 0.0000000 -2.1250998 0.0000000 -0.0069452 0.0000000 -3.0937710 31 S -2.9767621 0.0000000 0.0649877 0.0000000 -3.1602962 0.0000000 -0.1433470 0.0000000 -1.9590618 32 S -2.2562006 0.0000000 -0.3576717 0.0000000 -3.1958693 0.0000000 -0.4694898 0.0000000 -2.8987056 33 S -2.9036123 0.0000000 -0.3593213 0.0000000 -2.6244467 0.0000000 -0.4002719 0.0000000 -2.8542064 34 S -2.8652334 0.0000000 -0.0676186 0.0000000 -2.9364647 0.0000000 0.1824594 0.0000000 -1.8993332 35 S -2.2562006 0.0000000 0.3576717 0.0000000 -3.1958693 0.0000000 0.4694898 0.0000000 -2.8987056 36 S -3.0897564 0.0000000 0.0842438 0.0000000 -2.1250998 0.0000000 0.0069452 0.0000000 -3.0937710 37 S -2.9036123 0.0000000 0.3593213 0.0000000 -2.6244467 0.0000000 0.4002719 0.0000000 -2.8542064 38 S -2.7997938 0.0000000 -0.5298516 0.0000000 -2.8885513 0.0000000 -0.5437087 0.0000000 -2.7664277 39 S -2.2562006 0.0000000 -0.3576717 0.0000000 -3.1958693 0.0000000 -0.4694898 0.0000000 -2.8987056 40 S -2.9036123 0.0000000 -0.3593213 0.0000000 -2.6244467 0.0000000 -0.4002719 0.0000000 -2.8542064 41 S -2.7997938 0.0000000 0.5298516 0.0000000 -2.8885513 0.0000000 0.5437087 0.0000000 -2.7664277 42 S -2.7997938 0.0000000 -0.5298516 0.0000000 -2.8885513 0.0000000 -0.5437087 0.0000000 -2.7664277 43 S -3.4256684 0.0000000 0.0816218 0.0000000 -2.7537129 0.0000000 -0.0157042 0.0000000 -2.0808552 44 S -2.8652334 0.0000000 0.0676186 0.0000000 -2.9364647 0.0000000 -0.1824594 0.0000000 -1.8993332 45 S -2.3174128 0.0000000 -0.5265816 0.0000000 -3.0886798 0.0000000 -0.2480241 0.0000000 -2.8645250 46 S -2.8652334 0.0000000 0.0676186 0.0000000 -2.9364647 0.0000000 -0.1824594 0.0000000 -1.8993332 47 S -2.7997938 0.0000000 0.5298516 0.0000000 -2.8885513 0.0000000 0.5437087 0.0000000 -2.7664277 48 S -3.0897564 0.0000000 0.0842438 0.0000000 -2.1250998 0.0000000 0.0069452 0.0000000 -3.0937710 49 S -2.9767621 0.0000000 0.0649877 0.0000000 -3.1602962 0.0000000 -0.1433470 0.0000000 -1.9590618 50 S -2.9036123 0.0000000 0.3593213 0.0000000 -2.6244467 0.0000000 0.4002719 0.0000000 -2.8542064 51 S -2.2562006 0.0000000 0.3576717 0.0000000 -3.1958693 0.0000000 0.4694898 0.0000000 -2.8987056 52 S -2.5194623 0.0000000 -0.4295159 0.0000000 -2.9275789 0.0000000 -0.4160488 0.0000000 -2.3752626 53 S -2.8652334 0.0000000 -0.0676186 0.0000000 -2.9364647 0.0000000 0.1824594 0.0000000 -1.8993332 54 S -3.4256684 0.0000000 -0.0816218 0.0000000 -2.7537129 0.0000000 0.0157042 0.0000000 -2.0808552 55 S -3.4256684 0.0000000 -0.0816218 0.0000000 -2.7537129 0.0000000 0.0157042 0.0000000 -2.0808552 56 S -2.5194623 0.0000000 0.4295159 0.0000000 -2.9275789 0.0000000 0.4160488 0.0000000 -2.3752626 57 S -3.0897564 0.0000000 -0.0842438 0.0000000 -2.1250998 0.0000000 -0.0069452 0.0000000 -3.0937710 58 S -2.9767621 0.0000000 -0.0649877 0.0000000 -3.1602962 0.0000000 0.1433470 0.0000000 -1.9590618 59 S -2.3174128 0.0000000 0.5265816 0.0000000 -3.0886798 0.0000000 0.2480241 0.0000000 -2.8645250 60 S -2.3174128 0.0000000 -0.5265816 0.0000000 -3.0886798 0.0000000 -0.2480241 0.0000000 -2.8645250 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (yxy) 0.00000003 (yxy) 0.00000003 (yyx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 13 2 ] 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: 0.37, Number of G-points: 313, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.990 ( 0.000 0.000 0.000) 0.000 1.090 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.950 ( 0.000 0.000 0.000) 0.000 1.985 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.571 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.677 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.809 ( 0.000 0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.158 ( 0.000 0.000 0.000) 0.000 4.231 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.509 ( 0.000 0.000 0.000) 0.000 4.571 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 4.733 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.173 ( 0.000 0.000 0.000) 0.000 5.185 ( 0.000 0.000 0.000) 0.000 5.246 ( 0.000 0.000 0.000) 0.000 5.253 ( 0.000 0.000 0.000) 0.000 5.308 ( 0.000 0.000 0.000) 0.000 5.340 ( 0.000 0.000 0.000) 0.000 5.359 ( 0.000 0.000 0.000) 0.000 5.492 ( 0.000 0.000 0.000) 0.000 5.537 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.594 ( 0.000 0.000 0.000) 0.000 5.595 ( 0.000 0.000 0.000) 0.000 5.656 ( 0.000 0.000 0.000) 0.000 5.821 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 5.833 ( 0.000 0.000 0.000) 0.000 5.860 ( 0.000 0.000 0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 5.985 ( 0.000 0.000 0.000) 0.000 5.987 ( 0.000 0.000 0.000) 0.000 5.996 ( 0.000 0.000 0.000) 0.000 6.012 ( 0.000 0.000 0.000) 0.000 6.031 ( 0.000 0.000 0.000) 0.000 6.083 ( 0.000 0.000 0.000) 0.000 6.131 ( 0.000 0.000 0.000) 0.000 6.142 ( 0.000 0.000 0.000) 0.000 6.200 ( 0.000 0.000 0.000) 0.000 6.217 ( 0.000 0.000 0.000) 0.000 6.224 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.286 ( 0.000 0.000 0.000) 0.000 6.298 ( 0.000 0.000 0.000) 0.000 6.366 ( 0.000 0.000 0.000) 0.000 6.432 ( 0.000 0.000 0.000) 0.000 6.459 ( 0.000 0.000 0.000) 0.000 6.461 ( 0.000 0.000 0.000) 0.000 6.478 ( 0.000 0.000 0.000) 0.000 6.541 ( 0.000 0.000 0.000) 0.000 6.592 ( 0.000 0.000 0.000) 0.000 6.625 ( 0.000 0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 6.663 ( 0.000 0.000 0.000) 0.000 6.689 ( 0.000 0.000 0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 6.836 ( 0.000 0.000 0.000) 0.000 6.848 ( 0.000 0.000 0.000) 0.000 6.858 ( 0.000 0.000 0.000) 0.000 6.861 ( 0.000 0.000 0.000) 0.000 6.887 ( 0.000 0.000 0.000) 0.000 6.903 ( 0.000 0.000 0.000) 0.000 7.018 ( 0.000 0.000 0.000) 0.000 7.075 ( 0.000 0.000 0.000) 0.000 7.118 ( 0.000 0.000 0.000) 0.000 7.177 ( 0.000 0.000 0.000) 0.000 7.204 ( 0.000 0.000 0.000) 0.000 7.216 ( 0.000 0.000 0.000) 0.000 7.221 ( 0.000 0.000 0.000) 0.000 7.291 ( 0.000 0.000 0.000) 0.000 7.313 ( 0.000 0.000 0.000) 0.000 7.419 ( 0.000 0.000 0.000) 0.000 7.438 ( 0.000 0.000 0.000) 0.000 7.443 ( 0.000 0.000 0.000) 0.000 7.508 ( 0.000 0.000 0.000) 0.000 7.584 ( 0.000 0.000 0.000) 0.000 7.586 ( 0.000 0.000 0.000) 0.000 7.609 ( 0.000 0.000 0.000) 0.000 7.778 ( 0.000 0.000 0.000) 0.000 7.803 ( 0.000 0.000 0.000) 0.000 7.850 ( 0.000 0.000 0.000) 0.000 7.979 ( 0.000 0.000 0.000) 0.000 7.980 ( 0.000 0.000 0.000) 0.000 8.010 ( 0.000 0.000 0.000) 0.000 8.029 ( 0.000 0.000 0.000) 0.000 8.029 ( 0.000 0.000 0.000) 0.000 8.083 ( 0.000 0.000 0.000) 0.000 8.243 ( 0.000 0.000 0.000) 0.000 8.291 ( 0.000 0.000 0.000) 0.000 8.292 ( 0.000 0.000 0.000) 0.000 8.394 ( 0.000 0.000 0.000) 0.000 8.423 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 0.000 0.000) 0.000 8.478 ( 0.000 0.000 0.000) 0.000 8.572 ( 0.000 0.000 0.000) 0.000 8.743 ( 0.000 0.000 0.000) 0.000 8.863 ( 0.000 0.000 0.000) 0.000 8.934 ( 0.000 0.000 0.000) 0.000 8.972 ( 0.000 0.000 0.000) 0.000 9.198 ( 0.000 0.000 0.000) 0.000 9.275 ( 0.000 0.000 0.000) 0.000 9.279 ( 0.000 0.000 0.000) 0.000 9.289 ( 0.000 0.000 0.000) 0.000 9.327 ( 0.000 0.000 0.000) 0.000 9.666 ( 0.000 0.000 0.000) 0.000 9.800 ( 0.000 0.000 0.000) 0.000 9.839 ( 0.000 0.000 0.000) 0.000 9.855 ( 0.000 0.000 0.000) 0.000 9.869 ( 0.000 0.000 0.000) 0.000 9.923 ( 0.000 0.000 0.000) 0.000 10.171 ( 0.000 0.000 0.000) 0.000 10.202 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 24.632 0.000 0.000) 24.632 0.528 ( 25.073 0.000 0.000) 25.073 0.931 ( 42.024 0.000 0.000) 42.024 0.984 ( -19.395 0.000 0.000) 19.395 1.002 ( -19.421 0.000 0.000) 19.421 1.140 ( -2.082 0.000 0.000) 2.082 1.167 ( -8.413 0.000 0.000) 8.413 1.181 ( 10.186 0.000 0.000) 10.186 1.187 ( 3.583 0.000 0.000) 3.583 1.312 ( 5.579 0.000 0.000) 5.579 1.325 ( -5.461 0.000 0.000) 5.461 1.490 ( -10.544 0.000 0.000) 10.544 1.493 ( -8.927 0.000 0.000) 8.927 1.579 ( 2.162 0.000 0.000) 2.162 1.729 ( 3.982 0.000 0.000) 3.982 1.771 ( 7.703 0.000 0.000) 7.703 1.838 ( 10.525 0.000 0.000) 10.525 1.858 ( -21.839 0.000 0.000) 21.839 1.867 ( -2.288 0.000 0.000) 2.288 1.882 ( 5.453 0.000 0.000) 5.453 1.956 ( -3.347 0.000 0.000) 3.347 1.962 ( 8.820 0.000 0.000) 8.820 1.967 ( -2.604 0.000 0.000) 2.604 2.013 ( 1.179 0.000 0.000) 1.179 2.044 ( -0.679 0.000 0.000) 0.679 2.059 ( 0.170 0.000 0.000) 0.170 2.060 ( -0.276 0.000 0.000) 0.276 2.143 ( 9.397 0.000 0.000) 9.397 2.157 ( 9.164 0.000 0.000) 9.164 2.167 ( 9.520 0.000 0.000) 9.520 2.188 ( 1.043 0.000 0.000) 1.043 2.209 ( -0.393 0.000 0.000) 0.393 2.214 ( -14.894 0.000 0.000) 14.894 2.267 ( 4.671 0.000 0.000) 4.671 2.307 ( -7.333 0.000 0.000) 7.333 2.346 ( 3.313 0.000 0.000) 3.313 2.350 ( 1.151 0.000 0.000) 1.151 2.357 ( 4.048 0.000 0.000) 4.048 2.393 ( -3.232 0.000 0.000) 3.232 2.436 ( -3.513 0.000 0.000) 3.513 2.468 ( 4.917 0.000 0.000) 4.917 2.504 ( 12.460 0.000 0.000) 12.460 2.596 ( -14.364 0.000 0.000) 14.364 2.604 ( -17.917 0.000 0.000) 17.917 2.682 ( 0.309 0.000 0.000) 0.309 2.690 ( -0.465 0.000 0.000) 0.465 2.728 ( 0.493 0.000 0.000) 0.493 2.731 ( 0.212 0.000 0.000) 0.212 2.736 ( -16.178 0.000 0.000) 16.178 2.866 ( -9.479 0.000 0.000) 9.479 2.923 ( -6.057 0.000 0.000) 6.057 2.978 ( -14.474 0.000 0.000) 14.474 3.250 ( 9.994 0.000 0.000) 9.994 3.339 ( 17.709 0.000 0.000) 17.709 3.413 ( -6.034 0.000 0.000) 6.034 3.503 ( 8.836 0.000 0.000) 8.836 3.528 ( -0.465 0.000 0.000) 0.465 3.622 ( 1.919 0.000 0.000) 1.919 3.630 ( -1.166 0.000 0.000) 1.166 3.725 ( -5.972 0.000 0.000) 5.972 3.741 ( -0.066 0.000 0.000) 0.066 3.761 ( -2.381 0.000 0.000) 2.381 4.020 ( 13.038 0.000 0.000) 13.038 4.023 ( 15.689 0.000 0.000) 15.689 4.139 ( 5.908 0.000 0.000) 5.908 4.247 ( -0.112 0.000 0.000) 0.112 4.282 ( -2.543 0.000 0.000) 2.543 4.309 ( 3.129 0.000 0.000) 3.129 4.406 ( -6.485 0.000 0.000) 6.485 4.433 ( 4.766 0.000 0.000) 4.766 4.520 ( -5.510 0.000 0.000) 5.510 4.584 ( -3.686 0.000 0.000) 3.686 4.637 ( -2.179 0.000 0.000) 2.179 4.657 ( -2.921 0.000 0.000) 2.921 4.688 ( 1.138 0.000 0.000) 1.138 4.723 ( -1.568 0.000 0.000) 1.568 4.961 ( 3.010 0.000 0.000) 3.010 4.981 ( 4.437 0.000 0.000) 4.437 5.012 ( -3.181 0.000 0.000) 3.181 5.085 ( -2.548 0.000 0.000) 2.548 5.201 ( 1.743 0.000 0.000) 1.743 5.256 ( -3.251 0.000 0.000) 3.251 5.269 ( 2.116 0.000 0.000) 2.116 5.273 ( 1.811 0.000 0.000) 1.811 5.316 ( -2.048 0.000 0.000) 2.048 5.323 ( -2.805 0.000 0.000) 2.805 5.370 ( 3.363 0.000 0.000) 3.363 5.452 ( -3.702 0.000 0.000) 3.702 5.550 ( 1.222 0.000 0.000) 1.222 5.579 ( -1.362 0.000 0.000) 1.362 5.583 ( 2.643 0.000 0.000) 2.643 5.634 ( -2.009 0.000 0.000) 2.009 5.819 ( 0.061 0.000 0.000) 0.061 5.824 ( -0.413 0.000 0.000) 0.413 5.858 ( 2.175 0.000 0.000) 2.175 5.879 ( 0.349 0.000 0.000) 0.349 5.882 ( 0.727 0.000 0.000) 0.727 5.894 ( 2.042 0.000 0.000) 2.042 5.979 ( -1.786 0.000 0.000) 1.786 5.980 ( -0.497 0.000 0.000) 0.497 5.980 ( -1.191 0.000 0.000) 1.191 5.999 ( 0.097 0.000 0.000) 0.097 6.055 ( -1.491 0.000 0.000) 1.491 6.077 ( -0.647 0.000 0.000) 0.647 6.096 ( 0.989 0.000 0.000) 0.989 6.148 ( 1.214 0.000 0.000) 1.214 6.175 ( -1.443 0.000 0.000) 1.443 6.220 ( -6.795 0.000 0.000) 6.795 6.236 ( 0.841 0.000 0.000) 0.841 6.244 ( 0.103 0.000 0.000) 0.103 6.303 ( 1.676 0.000 0.000) 1.676 6.331 ( 8.811 0.000 0.000) 8.811 6.344 ( -1.914 0.000 0.000) 1.914 6.465 ( 0.371 0.000 0.000) 0.371 6.467 ( 0.267 0.000 0.000) 0.267 6.483 ( -1.944 0.000 0.000) 1.944 6.529 ( -0.844 0.000 0.000) 0.844 6.550 ( -3.197 0.000 0.000) 3.197 6.610 ( -4.986 0.000 0.000) 4.986 6.612 ( -1.014 0.000 0.000) 1.014 6.623 ( -0.049 0.000 0.000) 0.049 6.625 ( -0.221 0.000 0.000) 0.221 6.671 ( -0.831 0.000 0.000) 0.831 6.681 ( -3.080 0.000 0.000) 3.080 6.852 ( 0.306 0.000 0.000) 0.306 6.858 ( -0.244 0.000 0.000) 0.244 6.878 ( 3.379 0.000 0.000) 3.379 6.930 ( 0.327 0.000 0.000) 0.327 7.021 ( 4.111 0.000 0.000) 4.111 7.021 ( -1.600 0.000 0.000) 1.600 7.066 ( 3.655 0.000 0.000) 3.655 7.101 ( 0.124 0.000 0.000) 0.124 7.110 ( -2.514 0.000 0.000) 2.514 7.169 ( -3.944 0.000 0.000) 3.944 7.208 ( 0.368 0.000 0.000) 0.368 7.217 ( -0.390 0.000 0.000) 0.390 7.323 ( 1.370 0.000 0.000) 1.370 7.324 ( 0.789 0.000 0.000) 0.789 7.440 ( 0.110 0.000 0.000) 0.110 7.442 ( -0.104 0.000 0.000) 0.104 7.448 ( 5.185 0.000 0.000) 5.185 7.518 ( 7.776 0.000 0.000) 7.776 7.576 ( -5.210 0.000 0.000) 5.210 7.584 ( 0.042 0.000 0.000) 0.042 7.586 ( -0.079 0.000 0.000) 0.079 7.686 ( -7.408 0.000 0.000) 7.408 7.842 ( 2.334 0.000 0.000) 2.334 7.911 ( 5.616 0.000 0.000) 5.616 7.915 ( -5.988 0.000 0.000) 5.988 7.979 ( 0.017 0.000 0.000) 0.017 7.979 ( -0.024 0.000 0.000) 0.024 7.999 ( -2.634 0.000 0.000) 2.634 8.030 ( 0.013 0.000 0.000) 0.013 8.030 ( 0.013 0.000 0.000) 0.013 8.240 ( 0.551 0.000 0.000) 0.551 8.264 ( -0.985 0.000 0.000) 0.985 8.395 ( 0.165 0.000 0.000) 0.165 8.411 ( -1.414 0.000 0.000) 1.414 8.432 ( 4.539 0.000 0.000) 4.539 8.449 ( 1.556 0.000 0.000) 1.556 8.504 ( 1.784 0.000 0.000) 1.784 8.543 ( -2.023 0.000 0.000) 2.023 8.786 ( 2.440 0.000 0.000) 2.440 8.810 ( -0.985 0.000 0.000) 0.985 8.940 ( 0.813 0.000 0.000) 0.813 8.941 ( 0.443 0.000 0.000) 0.443 9.035 ( 4.615 0.000 0.000) 4.615 9.142 ( -5.083 0.000 0.000) 5.083 9.286 ( -0.057 0.000 0.000) 0.057 9.291 ( 0.562 0.000 0.000) 0.562 9.302 ( -1.081 0.000 0.000) 1.081 9.309 ( -0.452 0.000 0.000) 0.452 9.678 ( 0.913 0.000 0.000) 0.913 9.709 ( -2.908 0.000 0.000) 2.908 9.847 ( -0.525 0.000 0.000) 0.525 9.847 ( -0.332 0.000 0.000) 0.332 10.059 ( 7.270 0.000 0.000) 7.270 10.153 ( -2.190 0.000 0.000) 2.190 10.232 ( 2.651 0.000 0.000) 2.651 10.293 ( -2.729 0.000 0.000) 2.729 ======================= Grid point 3 (3/28) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 0.000 24.224 0.000) 24.224 0.476 ( 0.000 24.533 0.000) 24.533 1.053 ( 0.000 51.004 0.000) 51.004 1.089 ( 0.000 9.640 0.000) 9.640 1.256 ( 0.000 5.033 0.000) 5.033 1.335 ( 0.000 19.119 0.000) 19.119 1.351 ( 0.000 9.272 0.000) 9.272 1.371 ( 0.000 3.103 0.000) 3.103 1.388 ( 0.000 5.674 0.000) 5.674 1.458 ( 0.000 2.089 0.000) 2.089 1.538 ( 0.000 7.002 0.000) 7.002 1.559 ( 0.000 15.407 0.000) 15.407 1.623 ( 0.000 16.670 0.000) 16.670 1.650 ( 0.000 5.905 0.000) 5.905 1.694 ( 0.000 14.034 0.000) 14.034 1.766 ( 0.000 0.432 0.000) 0.432 1.830 ( 0.000 2.307 0.000) 2.307 1.882 ( 0.000 9.956 0.000) 9.956 1.890 ( 0.000 14.627 0.000) 14.627 2.023 ( 0.000 2.470 0.000) 2.470 2.023 ( 0.000 9.403 0.000) 9.403 2.037 ( 0.000 8.214 0.000) 8.214 2.043 ( 0.000 10.142 0.000) 10.142 2.124 ( 0.000 6.403 0.000) 6.403 2.140 ( 0.000 4.455 0.000) 4.455 2.160 ( 0.000 10.158 0.000) 10.158 2.195 ( 0.000 15.243 0.000) 15.243 2.210 ( 0.000 13.777 0.000) 13.777 2.233 ( 0.000 14.226 0.000) 14.226 2.242 ( 0.000 6.927 0.000) 6.927 2.279 ( 0.000 8.911 0.000) 8.911 2.280 ( 0.000 5.564 0.000) 5.564 2.318 ( 0.000 0.357 0.000) 0.357 2.336 ( 0.000 10.808 0.000) 10.808 2.370 ( 0.000 11.308 0.000) 11.308 2.421 ( 0.000 4.036 0.000) 4.036 2.433 ( 0.000 -0.098 0.000) 0.098 2.453 ( 0.000 20.249 0.000) 20.249 2.493 ( 0.000 15.095 0.000) 15.095 2.591 ( 0.000 10.920 0.000) 10.920 2.601 ( 0.000 15.142 0.000) 15.142 2.681 ( 0.000 0.793 0.000) 0.793 2.721 ( 0.000 9.504 0.000) 9.504 2.788 ( 0.000 9.310 0.000) 9.310 2.789 ( 0.000 8.839 0.000) 8.839 2.796 ( 0.000 7.603 0.000) 7.603 2.811 ( 0.000 8.270 0.000) 8.270 2.850 ( 0.000 1.697 0.000) 1.697 2.933 ( 0.000 2.715 0.000) 2.715 3.024 ( 0.000 2.242 0.000) 2.242 3.027 ( 0.000 -1.182 0.000) 1.182 3.082 ( 0.000 1.362 0.000) 1.362 3.214 ( 0.000 3.128 0.000) 3.128 3.307 ( 0.000 0.739 0.000) 0.739 3.316 ( 0.000 -0.764 0.000) 0.764 3.332 ( 0.000 1.066 0.000) 1.066 3.511 ( 0.000 -2.390 0.000) 2.390 3.587 ( 0.000 1.918 0.000) 1.918 3.605 ( 0.000 -0.514 0.000) 0.514 3.651 ( 0.000 -2.522 0.000) 2.522 3.682 ( 0.000 -2.071 0.000) 2.071 3.788 ( 0.000 -2.118 0.000) 2.118 3.815 ( 0.000 -3.398 0.000) 3.398 3.823 ( 0.000 -2.155 0.000) 2.155 4.021 ( 0.000 -4.409 0.000) 4.409 4.126 ( 0.000 -3.205 0.000) 3.205 4.194 ( 0.000 -3.448 0.000) 3.448 4.248 ( 0.000 -5.284 0.000) 5.284 4.356 ( 0.000 -6.553 0.000) 6.553 4.455 ( 0.000 -5.465 0.000) 5.465 4.513 ( 0.000 -5.768 0.000) 5.768 4.552 ( 0.000 -4.780 0.000) 4.780 4.621 ( 0.000 -2.572 0.000) 2.572 4.653 ( 0.000 -5.735 0.000) 5.735 4.667 ( 0.000 -5.145 0.000) 5.145 4.671 ( 0.000 -3.828 0.000) 3.828 4.879 ( 0.000 -0.589 0.000) 0.589 4.940 ( 0.000 -2.109 0.000) 2.109 5.033 ( 0.000 -1.554 0.000) 1.554 5.047 ( 0.000 -3.088 0.000) 3.088 5.137 ( 0.000 -3.255 0.000) 3.255 5.148 ( 0.000 -1.860 0.000) 1.860 5.273 ( 0.000 -2.832 0.000) 2.832 5.298 ( 0.000 0.044 0.000) 0.044 5.334 ( 0.000 7.375 0.000) 7.375 5.364 ( 0.000 -0.744 0.000) 0.744 5.429 ( 0.000 5.950 0.000) 5.950 5.441 ( 0.000 6.319 0.000) 6.319 5.587 ( 0.000 -0.575 0.000) 0.575 5.714 ( 0.000 2.661 0.000) 2.661 5.721 ( 0.000 13.368 0.000) 13.368 5.799 ( 0.000 11.764 0.000) 11.764 5.840 ( 0.000 3.374 0.000) 3.374 5.847 ( 0.000 1.191 0.000) 1.191 5.887 ( 0.000 4.651 0.000) 4.651 5.892 ( 0.000 4.588 0.000) 4.588 5.932 ( 0.000 7.396 0.000) 7.396 5.947 ( 0.000 5.158 0.000) 5.158 5.950 ( 0.000 -1.317 0.000) 1.317 5.994 ( 0.000 2.362 0.000) 2.362 6.022 ( 0.000 0.443 0.000) 0.443 6.111 ( 0.000 -1.194 0.000) 1.194 6.121 ( 0.000 4.511 0.000) 4.511 6.150 ( 0.000 11.186 0.000) 11.186 6.169 ( 0.000 0.290 0.000) 0.290 6.176 ( 0.000 3.927 0.000) 3.927 6.266 ( 0.000 4.813 0.000) 4.813 6.273 ( 0.000 5.153 0.000) 5.153 6.276 ( 0.000 0.172 0.000) 0.172 6.304 ( 0.000 3.003 0.000) 3.003 6.340 ( 0.000 7.134 0.000) 7.134 6.427 ( 0.000 0.516 0.000) 0.516 6.466 ( 0.000 -1.310 0.000) 1.310 6.473 ( 0.000 9.395 0.000) 9.395 6.495 ( 0.000 -2.423 0.000) 2.423 6.525 ( 0.000 4.589 0.000) 4.589 6.541 ( 0.000 5.171 0.000) 5.171 6.547 ( 0.000 -3.188 0.000) 3.188 6.594 ( 0.000 -2.935 0.000) 2.935 6.695 ( 0.000 0.990 0.000) 0.990 6.706 ( 0.000 6.922 0.000) 6.922 6.708 ( 0.000 7.350 0.000) 7.350 6.753 ( 0.000 2.616 0.000) 2.616 6.760 ( 0.000 -3.521 0.000) 3.521 6.815 ( 0.000 -1.391 0.000) 1.391 6.837 ( 0.000 0.801 0.000) 0.801 6.865 ( 0.000 0.914 0.000) 0.914 6.924 ( 0.000 3.181 0.000) 3.181 7.014 ( 0.000 6.261 0.000) 6.261 7.024 ( 0.000 0.674 0.000) 0.674 7.041 ( 0.000 -2.939 0.000) 2.939 7.111 ( 0.000 -0.713 0.000) 0.713 7.173 ( 0.000 -0.450 0.000) 0.450 7.191 ( 0.000 -2.180 0.000) 2.180 7.237 ( 0.000 3.335 0.000) 3.335 7.245 ( 0.000 1.665 0.000) 1.665 7.306 ( 0.000 2.109 0.000) 2.109 7.335 ( 0.000 1.706 0.000) 1.706 7.390 ( 0.000 -1.732 0.000) 1.732 7.412 ( 0.000 -1.584 0.000) 1.584 7.488 ( 0.000 3.088 0.000) 3.088 7.488 ( 0.000 -1.993 0.000) 1.993 7.594 ( 0.000 -0.078 0.000) 0.078 7.596 ( 0.000 0.885 0.000) 0.885 7.733 ( 0.000 7.635 0.000) 7.635 7.746 ( 0.000 -4.143 0.000) 4.143 7.776 ( 0.000 1.989 0.000) 1.989 7.862 ( 0.000 1.208 0.000) 1.208 7.876 ( 0.000 -5.443 0.000) 5.443 7.943 ( 0.000 -0.458 0.000) 0.458 7.983 ( 0.000 -4.532 0.000) 4.532 8.022 ( 0.000 1.363 0.000) 1.363 8.037 ( 0.000 4.518 0.000) 4.518 8.211 ( 0.000 7.733 0.000) 7.733 8.224 ( 0.000 -1.911 0.000) 1.911 8.269 ( 0.000 -2.269 0.000) 2.269 8.276 ( 0.000 -2.086 0.000) 2.086 8.332 ( 0.000 -5.970 0.000) 5.970 8.409 ( 0.000 -6.786 0.000) 6.786 8.411 ( 0.000 -4.720 0.000) 4.720 8.422 ( 0.000 -0.818 0.000) 0.818 8.496 ( 0.000 -6.951 0.000) 6.951 8.696 ( 0.000 -5.583 0.000) 5.583 8.840 ( 0.000 -2.130 0.000) 2.130 8.859 ( 0.000 -6.262 0.000) 6.262 8.891 ( 0.000 -7.707 0.000) 7.707 9.151 ( 0.000 -4.662 0.000) 4.662 9.221 ( 0.000 -7.104 0.000) 7.104 9.228 ( 0.000 -4.432 0.000) 4.432 9.234 ( 0.000 -4.311 0.000) 4.311 9.258 ( 0.000 -6.145 0.000) 6.145 9.272 ( 0.000 -4.984 0.000) 4.984 9.618 ( 0.000 -4.774 0.000) 4.774 9.712 ( 0.000 -8.572 0.000) 8.572 9.782 ( 0.000 -6.968 0.000) 6.968 9.783 ( 0.000 -6.270 0.000) 6.270 9.829 ( 0.000 -3.899 0.000) 3.899 9.855 ( 0.000 -5.647 0.000) 5.647 10.092 ( 0.000 -7.687 0.000) 7.687 10.111 ( 0.000 -8.700 0.000) 8.700 ======================= Grid point 4 (4/28) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 17.242 15.416 0.000) 23.129 0.793 ( 20.644 15.679 0.000) 25.923 1.054 ( -16.011 7.326 0.000) 17.608 1.164 ( -7.935 9.104 0.000) 12.077 1.213 ( -6.534 6.797 0.000) 9.428 1.221 ( -9.132 9.867 0.000) 13.444 1.271 ( 6.922 10.044 0.000) 12.198 1.331 ( 21.071 35.465 0.000) 41.253 1.427 ( 4.621 19.367 0.000) 19.911 1.470 ( 5.781 11.432 0.000) 12.811 1.522 ( -2.658 13.956 0.000) 14.207 1.569 ( -7.703 12.184 0.000) 14.414 1.645 ( 6.894 6.302 0.000) 9.341 1.659 ( -7.902 13.355 0.000) 15.518 1.740 ( 3.542 2.501 0.000) 4.336 1.845 ( 9.237 1.318 0.000) 9.331 1.899 ( 2.834 8.243 0.000) 8.716 1.935 ( 6.324 2.110 0.000) 6.667 1.966 ( -13.760 11.587 0.000) 17.989 1.985 ( -3.052 7.101 0.000) 7.729 1.991 ( 1.037 8.295 0.000) 8.360 2.017 ( -0.278 8.296 0.000) 8.301 2.099 ( 0.123 10.471 0.000) 10.472 2.118 ( 3.617 9.838 0.000) 10.481 2.152 ( 1.108 5.932 0.000) 6.035 2.180 ( -4.037 9.448 0.000) 10.275 2.189 ( 1.682 12.331 0.000) 12.446 2.220 ( 2.531 8.967 0.000) 9.317 2.257 ( -10.193 6.596 0.000) 12.141 2.259 ( 4.977 10.632 0.000) 11.739 2.275 ( 2.909 9.981 0.000) 10.396 2.316 ( 2.095 11.166 0.000) 11.361 2.322 ( -4.960 2.009 0.000) 5.351 2.324 ( -0.273 9.986 0.000) 9.990 2.379 ( -1.557 5.929 0.000) 6.130 2.397 ( 7.055 4.830 0.000) 8.550 2.419 ( 0.990 13.865 0.000) 13.901 2.445 ( 5.929 1.592 0.000) 6.139 2.526 ( 0.876 14.344 0.000) 14.371 2.551 ( 4.510 10.776 0.000) 11.682 2.569 ( -1.365 16.309 0.000) 16.366 2.569 ( 3.144 9.249 0.000) 9.769 2.640 ( -5.492 6.173 0.000) 8.262 2.656 ( -14.713 5.763 0.000) 15.801 2.748 ( -9.663 4.983 0.000) 10.872 2.780 ( -1.297 8.439 0.000) 8.538 2.788 ( -6.058 8.684 0.000) 10.589 2.813 ( 0.248 8.000 0.000) 8.004 2.827 ( -2.890 7.339 0.000) 7.888 2.878 ( -6.601 1.180 0.000) 6.706 2.923 ( -5.730 2.202 0.000) 6.138 2.998 ( -16.266 3.839 0.000) 16.713 3.228 ( 9.383 -1.931 0.000) 9.580 3.351 ( 16.440 1.704 0.000) 16.528 3.383 ( -5.928 -2.108 0.000) 6.291 3.494 ( 9.180 -0.788 0.000) 9.214 3.530 ( -0.008 0.310 0.000) 0.311 3.614 ( -0.436 -0.437 0.000) 0.617 3.616 ( 0.952 -0.080 0.000) 0.955 3.685 ( -4.508 -3.368 0.000) 5.628 3.711 ( 0.054 -2.774 0.000) 2.775 3.736 ( -2.801 -2.207 0.000) 3.566 3.984 ( 11.878 -3.523 0.000) 12.390 3.986 ( 15.125 -3.652 0.000) 15.560 4.084 ( 5.982 -5.108 0.000) 7.866 4.196 ( -1.114 -5.086 0.000) 5.207 4.223 ( -1.592 -4.947 0.000) 5.196 4.273 ( 5.253 -3.661 0.000) 6.403 4.346 ( -8.013 -5.935 0.000) 9.971 4.374 ( 4.363 -5.797 0.000) 7.255 4.465 ( -4.830 -5.443 0.000) 7.277 4.533 ( -4.783 -5.178 0.000) 7.049 4.593 ( -1.434 -4.105 0.000) 4.348 4.618 ( -2.603 -3.531 0.000) 4.386 4.649 ( 1.433 -3.520 0.000) 3.801 4.675 ( -0.770 -4.168 0.000) 4.238 4.930 ( 4.141 -2.347 0.000) 4.760 4.949 ( 1.264 -1.828 0.000) 2.223 4.994 ( -2.962 -1.523 0.000) 3.331 5.013 ( -3.065 -3.858 0.000) 4.928 5.156 ( 1.853 -3.080 0.000) 3.594 5.190 ( 0.139 -4.310 0.000) 4.312 5.276 ( 1.272 -3.543 0.000) 3.764 5.302 ( -0.308 -3.578 0.000) 3.591 5.356 ( 2.005 7.244 0.000) 7.517 5.370 ( 1.029 4.164 0.000) 4.290 5.402 ( -2.141 6.723 0.000) 7.056 5.413 ( -2.514 6.682 0.000) 7.139 5.624 ( 3.326 0.547 0.000) 3.371 5.689 ( -2.392 2.264 0.000) 3.294 5.730 ( 1.053 12.289 0.000) 12.334 5.766 ( -2.269 11.095 0.000) 11.325 5.832 ( -0.108 2.778 0.000) 2.780 5.844 ( -0.768 1.421 0.000) 1.615 5.882 ( 0.033 3.896 0.000) 3.897 5.888 ( -0.368 3.462 0.000) 3.481 5.949 ( 1.499 -1.278 0.000) 1.970 5.966 ( 1.982 3.796 0.000) 4.282 6.002 ( 0.694 4.518 0.000) 4.571 6.023 ( 4.280 5.861 0.000) 7.257 6.069 ( 4.110 0.935 0.000) 4.215 6.069 ( -3.548 5.436 0.000) 6.492 6.089 ( -1.665 0.446 0.000) 1.724 6.128 ( -0.630 9.423 0.000) 9.444 6.179 ( -2.884 1.921 0.000) 3.465 6.182 ( 1.532 0.482 0.000) 1.606 6.194 ( -5.484 9.211 0.000) 10.720 6.221 ( -3.439 2.696 0.000) 4.370 6.294 ( 1.402 5.358 0.000) 5.539 6.322 ( -1.357 6.100 0.000) 6.249 6.343 ( 3.301 3.842 0.000) 5.065 6.413 ( -1.610 4.595 0.000) 4.869 6.441 ( -1.280 6.953 0.000) 7.070 6.467 ( -0.385 -0.336 0.000) 0.511 6.502 ( 0.917 -2.305 0.000) 2.480 6.506 ( 0.632 3.768 0.000) 3.820 6.535 ( -0.588 5.020 0.000) 5.054 6.551 ( -1.168 -0.204 0.000) 1.186 6.603 ( 1.080 -2.263 0.000) 2.507 6.646 ( -1.938 4.974 0.000) 5.338 6.650 ( -1.796 4.444 0.000) 4.793 6.656 ( -2.831 -1.241 0.000) 3.091 6.687 ( -1.894 5.082 0.000) 5.424 6.698 ( -2.058 5.217 0.000) 5.609 6.876 ( 3.908 0.776 0.000) 3.985 6.893 ( 1.347 4.849 0.000) 5.033 6.937 ( 0.696 5.113 0.000) 5.160 6.993 ( -2.267 1.492 0.000) 2.714 7.006 ( 1.445 -0.532 0.000) 1.540 7.015 ( 4.372 -0.401 0.000) 4.390 7.078 ( 2.032 1.266 0.000) 2.394 7.122 ( -0.275 1.292 0.000) 1.321 7.123 ( -1.460 1.725 0.000) 2.260 7.161 ( -3.107 -0.108 0.000) 3.109 7.238 ( 0.632 2.494 0.000) 2.573 7.251 ( -0.427 2.942 0.000) 2.973 7.320 ( 0.508 -0.117 0.000) 0.522 7.327 ( -0.481 0.126 0.000) 0.497 7.397 ( 1.177 -2.040 0.000) 2.355 7.414 ( -0.006 -1.702 0.000) 1.702 7.498 ( 2.159 2.162 0.000) 3.055 7.534 ( 6.043 1.393 0.000) 6.201 7.571 ( -2.679 -1.489 0.000) 3.065 7.595 ( 0.402 0.627 0.000) 0.745 7.634 ( -4.850 3.202 0.000) 5.812 7.685 ( -6.782 -0.233 0.000) 6.786 7.801 ( 1.106 -1.462 0.000) 1.834 7.833 ( -2.396 -3.710 0.000) 4.416 7.923 ( 4.052 1.249 0.000) 4.240 7.959 ( 0.157 -2.001 0.000) 2.007 8.001 ( 1.357 -2.100 0.000) 2.500 8.024 ( -0.434 0.674 0.000) 0.801 8.048 ( 1.411 4.809 0.000) 5.012 8.101 ( -3.978 6.467 0.000) 7.592 8.231 ( 0.979 -0.747 0.000) 1.231 8.256 ( -0.776 -1.110 0.000) 1.355 8.339 ( 0.476 -6.216 0.000) 6.234 8.360 ( -1.342 -5.738 0.000) 5.893 8.437 ( 1.558 -6.499 0.000) 6.683 8.446 ( 1.920 -1.174 0.000) 2.250 8.448 ( 3.807 -1.354 0.000) 4.040 8.472 ( -1.660 -6.262 0.000) 6.479 8.735 ( 2.384 -5.498 0.000) 5.993 8.779 ( -3.050 -3.081 0.000) 4.335 8.864 ( 0.773 -6.577 0.000) 6.622 8.928 ( -7.409 -2.849 0.000) 7.937 8.980 ( 4.507 -4.010 0.000) 6.033 9.091 ( -5.220 -4.718 0.000) 7.036 9.234 ( 0.040 -4.985 0.000) 4.985 9.242 ( -0.436 -4.947 0.000) 4.966 9.250 ( 0.534 -4.647 0.000) 4.678 9.264 ( -0.518 -4.326 0.000) 4.357 9.609 ( 0.485 -6.483 0.000) 6.501 9.638 ( -2.921 -7.042 0.000) 7.623 9.779 ( -0.227 -6.633 0.000) 6.637 9.780 ( -0.246 -6.489 0.000) 6.494 9.975 ( 6.605 -7.801 0.000) 10.221 10.059 ( 1.606 -11.898 0.000) 12.006 10.081 ( 2.501 -11.072 0.000) 11.351 10.117 ( 0.168 -10.313 0.000) 10.314 ======================= Grid point 6 (5/28) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.000 22.856 0.000) 22.856 0.942 ( 0.000 23.014 0.000) 23.014 1.334 ( 0.000 14.584 0.000) 14.584 1.366 ( 0.000 7.556 0.000) 7.556 1.478 ( 0.000 7.792 0.000) 7.792 1.521 ( 0.000 8.514 0.000) 8.514 1.521 ( 0.000 7.782 0.000) 7.782 1.551 ( 0.000 7.717 0.000) 7.717 1.669 ( 0.000 12.213 0.000) 12.213 1.671 ( 0.000 9.757 0.000) 9.757 1.766 ( 0.000 3.755 0.000) 3.755 1.826 ( 0.000 7.358 0.000) 7.358 1.835 ( 0.000 10.734 0.000) 10.734 1.874 ( 0.000 8.421 0.000) 8.421 1.880 ( 0.000 4.369 0.000) 4.369 1.963 ( 0.000 12.433 0.000) 12.433 2.002 ( 0.000 28.703 0.000) 28.703 2.074 ( 0.000 6.714 0.000) 6.714 2.134 ( 0.000 9.978 0.000) 9.978 2.198 ( 0.000 16.008 0.000) 16.008 2.201 ( 0.000 5.882 0.000) 5.882 2.202 ( 0.000 15.522 0.000) 15.522 2.218 ( 0.000 4.858 0.000) 4.858 2.276 ( 0.000 10.746 0.000) 10.746 2.300 ( 0.000 4.605 0.000) 4.605 2.351 ( 0.000 8.454 0.000) 8.454 2.351 ( 0.000 1.315 0.000) 1.315 2.355 ( 0.000 8.458 0.000) 8.458 2.396 ( 0.000 11.494 0.000) 11.494 2.432 ( 0.000 3.056 0.000) 3.056 2.451 ( 0.000 13.227 0.000) 13.227 2.512 ( 0.000 9.139 0.000) 9.139 2.513 ( 0.000 12.203 0.000) 12.203 2.535 ( 0.000 13.908 0.000) 13.908 2.603 ( 0.000 15.720 0.000) 15.720 2.641 ( 0.000 16.581 0.000) 16.581 2.752 ( 0.000 23.157 0.000) 23.157 2.753 ( 0.000 10.508 0.000) 10.508 2.814 ( 0.000 15.049 0.000) 15.049 2.847 ( 0.000 -1.272 0.000) 1.272 2.883 ( 0.000 16.500 0.000) 16.500 2.925 ( 0.000 12.835 0.000) 12.835 2.948 ( 0.000 7.499 0.000) 7.499 2.954 ( 0.000 6.673 0.000) 6.673 2.989 ( 0.000 16.926 0.000) 16.926 3.006 ( 0.000 11.106 0.000) 11.106 3.006 ( 0.000 12.204 0.000) 12.204 3.034 ( 0.000 17.587 0.000) 17.587 3.086 ( 0.000 4.546 0.000) 4.546 3.104 ( 0.000 18.769 0.000) 18.769 3.110 ( 0.000 21.377 0.000) 21.377 3.180 ( 0.000 11.354 0.000) 11.354 3.315 ( 0.000 1.072 0.000) 1.072 3.360 ( 0.000 5.712 0.000) 5.712 3.361 ( 0.000 11.814 0.000) 11.814 3.424 ( 0.000 10.210 0.000) 10.210 3.467 ( 0.000 -0.727 0.000) 0.727 3.588 ( 0.000 0.099 0.000) 0.099 3.601 ( 0.000 -0.821 0.000) 0.821 3.657 ( 0.000 5.396 0.000) 5.396 3.711 ( 0.000 7.485 0.000) 7.485 3.731 ( 0.000 -3.429 0.000) 3.429 3.740 ( 0.000 -3.512 0.000) 3.512 3.787 ( 0.000 -0.493 0.000) 0.493 3.917 ( 0.000 -5.167 0.000) 5.167 4.036 ( 0.000 -5.992 0.000) 5.992 4.108 ( 0.000 -8.906 0.000) 8.906 4.116 ( 0.000 -4.095 0.000) 4.095 4.182 ( 0.000 -11.019 0.000) 11.019 4.311 ( 0.000 -8.642 0.000) 8.642 4.359 ( 0.000 -9.590 0.000) 9.590 4.428 ( 0.000 -8.233 0.000) 8.233 4.510 ( 0.000 -7.665 0.000) 7.665 4.553 ( 0.000 -4.214 0.000) 4.214 4.568 ( 0.000 -4.857 0.000) 4.857 4.585 ( 0.000 -4.626 0.000) 4.626 4.892 ( 0.000 2.181 0.000) 2.181 4.913 ( 0.000 -0.292 0.000) 0.292 4.978 ( 0.000 -3.682 0.000) 3.682 5.010 ( 0.000 -0.835 0.000) 0.835 5.088 ( 0.000 -1.747 0.000) 1.747 5.112 ( 0.000 -1.640 0.000) 1.640 5.214 ( 0.000 -4.052 0.000) 4.052 5.216 ( 0.000 -2.723 0.000) 2.723 5.495 ( 0.000 8.577 0.000) 8.577 5.505 ( 0.000 9.491 0.000) 9.491 5.563 ( 0.000 7.168 0.000) 7.168 5.574 ( 0.000 4.229 0.000) 4.229 5.581 ( 0.000 2.752 0.000) 2.752 5.700 ( 0.000 -3.061 0.000) 3.061 5.885 ( 0.000 -2.087 0.000) 2.087 5.898 ( 0.000 2.787 0.000) 2.787 5.900 ( 0.000 1.997 0.000) 1.997 5.901 ( 0.000 1.807 0.000) 1.807 5.970 ( 0.000 6.449 0.000) 6.449 5.981 ( 0.000 8.058 0.000) 8.058 5.984 ( 0.000 1.562 0.000) 1.562 6.034 ( 0.000 4.734 0.000) 4.734 6.047 ( 0.000 6.218 0.000) 6.218 6.080 ( 0.000 3.647 0.000) 3.647 6.108 ( 0.000 1.017 0.000) 1.017 6.135 ( 0.000 3.608 0.000) 3.608 6.153 ( 0.000 -1.138 0.000) 1.138 6.217 ( 0.000 8.622 0.000) 8.622 6.287 ( 0.000 -0.622 0.000) 0.622 6.302 ( 0.000 3.676 0.000) 3.676 6.336 ( 0.000 5.711 0.000) 5.711 6.377 ( 0.000 3.198 0.000) 3.198 6.377 ( 0.000 5.358 0.000) 5.358 6.385 ( 0.000 5.469 0.000) 5.469 6.443 ( 0.000 -5.130 0.000) 5.130 6.456 ( 0.000 1.554 0.000) 1.554 6.469 ( 0.000 7.464 0.000) 7.464 6.473 ( 0.000 3.877 0.000) 3.877 6.513 ( 0.000 7.753 0.000) 7.753 6.517 ( 0.000 -2.874 0.000) 2.874 6.656 ( 0.000 6.688 0.000) 6.688 6.675 ( 0.000 7.824 0.000) 7.824 6.678 ( 0.000 -4.758 0.000) 4.758 6.698 ( 0.000 7.705 0.000) 7.705 6.716 ( 0.000 0.556 0.000) 0.556 6.775 ( 0.000 3.382 0.000) 3.382 6.800 ( 0.000 1.617 0.000) 1.617 6.833 ( 0.000 3.070 0.000) 3.070 6.875 ( 0.000 7.187 0.000) 7.187 6.927 ( 0.000 6.751 0.000) 6.751 6.928 ( 0.000 8.693 0.000) 8.693 6.994 ( 0.000 -0.928 0.000) 0.928 7.028 ( 0.000 6.014 0.000) 6.014 7.036 ( 0.000 0.045 0.000) 0.045 7.097 ( 0.000 -0.578 0.000) 0.578 7.119 ( 0.000 4.500 0.000) 4.500 7.143 ( 0.000 -2.461 0.000) 2.461 7.163 ( 0.000 0.012 0.000) 0.012 7.282 ( 0.000 2.924 0.000) 2.924 7.331 ( 0.000 5.502 0.000) 5.502 7.351 ( 0.000 -2.413 0.000) 2.413 7.353 ( 0.000 0.429 0.000) 0.429 7.379 ( 0.000 4.874 0.000) 4.874 7.392 ( 0.000 -0.911 0.000) 0.911 7.436 ( 0.000 -3.065 0.000) 3.065 7.528 ( 0.000 -6.732 0.000) 6.732 7.532 ( 0.000 1.109 0.000) 1.109 7.603 ( 0.000 -0.231 0.000) 0.231 7.711 ( 0.000 0.649 0.000) 0.649 7.739 ( 0.000 -1.239 0.000) 1.239 7.810 ( 0.000 -2.004 0.000) 2.004 7.839 ( 0.000 -6.347 0.000) 6.347 7.887 ( 0.000 0.675 0.000) 0.675 7.900 ( 0.000 -4.838 0.000) 4.838 7.974 ( 0.000 7.674 0.000) 7.674 8.058 ( 0.000 1.577 0.000) 1.577 8.061 ( 0.000 -6.221 0.000) 6.221 8.154 ( 0.000 -8.902 0.000) 8.902 8.168 ( 0.000 -4.490 0.000) 4.490 8.205 ( 0.000 -4.587 0.000) 4.587 8.248 ( 0.000 2.002 0.000) 2.002 8.251 ( 0.000 -7.045 0.000) 7.045 8.272 ( 0.000 -11.049 0.000) 11.049 8.325 ( 0.000 -3.472 0.000) 3.472 8.359 ( 0.000 5.055 0.000) 5.055 8.449 ( 0.000 0.655 0.000) 0.655 8.494 ( 0.000 -14.028 0.000) 14.028 8.726 ( 0.000 -6.842 0.000) 6.842 8.772 ( 0.000 -2.205 0.000) 2.205 8.800 ( 0.000 -1.498 0.000) 1.498 9.034 ( 0.000 -6.824 0.000) 6.824 9.035 ( 0.000 -11.049 0.000) 11.049 9.124 ( 0.000 -5.676 0.000) 5.676 9.130 ( 0.000 -5.772 0.000) 5.772 9.136 ( 0.000 -5.329 0.000) 5.329 9.159 ( 0.000 -6.109 0.000) 6.109 9.493 ( 0.000 -7.693 0.000) 7.693 9.500 ( 0.000 -12.312 0.000) 12.312 9.603 ( 0.000 -10.886 0.000) 10.886 9.616 ( 0.000 -9.366 0.000) 9.366 9.729 ( 0.000 -5.998 0.000) 5.998 9.742 ( 0.000 -6.068 0.000) 6.068 9.900 ( 0.000 -11.310 0.000) 11.310 9.903 ( 0.000 -11.718 0.000) 11.718 ======================= Grid point 7 (6/28) ======================= q-point: ( 0.33 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 8.765 18.883 0.000) 20.818 1.098 ( 11.506 15.671 0.000) 19.442 1.255 ( -6.979 12.642 0.000) 14.440 1.352 ( -4.704 11.103 0.000) 12.058 1.402 ( -5.688 11.891 0.000) 13.182 1.432 ( -3.361 11.479 0.000) 11.961 1.493 ( 0.785 11.153 0.000) 11.181 1.637 ( -1.481 7.845 0.000) 7.984 1.684 ( 4.327 7.582 0.000) 8.730 1.755 ( 8.898 6.717 0.000) 11.149 1.770 ( 1.568 12.309 0.000) 12.409 1.798 ( 1.128 7.645 0.000) 7.727 1.883 ( 6.260 4.754 0.000) 7.860 1.890 ( -8.167 6.762 0.000) 10.604 1.921 ( -2.019 10.507 0.000) 10.699 1.986 ( 4.841 7.388 0.000) 8.832 1.989 ( -3.926 5.815 0.000) 7.016 2.061 ( 6.415 13.065 0.000) 14.555 2.121 ( -3.954 3.587 0.000) 5.339 2.194 ( -1.998 8.433 0.000) 8.666 2.216 ( 4.067 24.807 0.000) 25.139 2.254 ( 3.080 4.457 0.000) 5.418 2.255 ( 1.336 15.093 0.000) 15.152 2.279 ( -0.863 5.989 0.000) 6.051 2.345 ( 2.229 9.470 0.000) 9.729 2.346 ( 3.622 5.644 0.000) 6.706 2.388 ( 3.224 11.189 0.000) 11.645 2.425 ( 1.328 2.212 0.000) 2.581 2.437 ( 0.461 9.928 0.000) 9.938 2.440 ( -1.531 11.640 0.000) 11.740 2.458 ( 5.766 6.385 0.000) 8.604 2.503 ( 0.323 9.341 0.000) 9.347 2.512 ( -1.883 14.178 0.000) 14.303 2.546 ( 0.337 15.058 0.000) 15.062 2.579 ( -2.094 12.395 0.000) 12.570 2.589 ( -7.812 18.459 0.000) 20.044 2.633 ( -1.018 15.126 0.000) 15.160 2.713 ( -6.630 11.233 0.000) 13.043 2.748 ( -3.116 13.857 0.000) 14.203 2.748 ( -7.713 7.647 0.000) 10.862 2.840 ( -0.726 13.098 0.000) 13.118 2.847 ( -3.887 4.122 0.000) 5.666 2.852 ( -6.457 -0.440 0.000) 6.472 2.928 ( 1.865 21.245 0.000) 21.327 2.930 ( -4.217 20.871 0.000) 21.292 2.969 ( -2.846 14.926 0.000) 15.195 3.002 ( 0.413 13.955 0.000) 13.962 3.017 ( -0.339 13.115 0.000) 13.120 3.074 ( 1.669 23.809 0.000) 23.867 3.096 ( -0.363 23.142 0.000) 23.145 3.178 ( -4.125 21.488 0.000) 21.880 3.199 ( 9.206 1.251 0.000) 9.290 3.231 ( -8.970 19.131 0.000) 21.130 3.361 ( -6.152 1.350 0.000) 6.298 3.426 ( 12.112 6.102 0.000) 13.562 3.472 ( 7.495 -1.470 0.000) 7.638 3.538 ( 1.543 -0.125 0.000) 1.548 3.616 ( -4.983 -2.283 0.000) 5.481 3.651 ( 0.602 4.655 0.000) 4.694 3.653 ( 1.881 2.872 0.000) 3.433 3.680 ( -1.732 3.995 0.000) 4.355 3.695 ( -2.247 -0.717 0.000) 2.359 3.891 ( 11.110 -5.981 0.000) 12.617 3.899 ( 7.653 -4.485 0.000) 8.870 3.966 ( 5.789 -5.802 0.000) 8.196 4.061 ( -1.802 -8.380 0.000) 8.571 4.108 ( -2.503 -6.651 0.000) 7.107 4.152 ( 5.280 -9.524 0.000) 10.890 4.214 ( -7.796 -6.067 0.000) 9.879 4.220 ( 3.701 -9.496 0.000) 10.191 4.328 ( -2.030 -7.945 0.000) 8.200 4.392 ( -4.769 -8.738 0.000) 9.955 4.500 ( 0.793 -4.945 0.000) 5.008 4.538 ( -2.205 -4.385 0.000) 4.908 4.568 ( 1.168 -4.529 0.000) 4.677 4.586 ( -0.378 -4.735 0.000) 4.750 4.913 ( 1.765 0.631 0.000) 1.874 4.922 ( 1.338 -0.478 0.000) 1.421 4.951 ( -2.059 -2.464 0.000) 3.211 4.975 ( -2.929 -0.487 0.000) 2.969 5.102 ( 1.204 -2.318 0.000) 2.612 5.119 ( -0.050 -2.822 0.000) 2.822 5.221 ( 0.450 -3.197 0.000) 3.228 5.222 ( 0.347 -2.288 0.000) 2.314 5.517 ( 1.932 8.520 0.000) 8.736 5.523 ( 1.508 9.197 0.000) 9.320 5.551 ( -1.068 7.952 0.000) 8.023 5.558 ( -1.619 7.790 0.000) 7.957 5.612 ( 2.832 -1.019 0.000) 3.009 5.674 ( -2.541 -2.720 0.000) 3.723 5.864 ( -0.458 0.257 0.000) 0.526 5.875 ( -1.409 1.002 0.000) 1.730 5.916 ( 1.153 3.811 0.000) 3.982 5.930 ( 1.842 0.748 0.000) 1.988 5.949 ( -1.836 5.781 0.000) 6.066 5.967 ( -0.381 5.766 0.000) 5.778 5.973 ( -1.740 1.189 0.000) 2.108 5.982 ( -1.683 5.629 0.000) 5.875 6.074 ( 0.385 1.956 0.000) 1.994 6.103 ( -0.971 0.569 0.000) 1.125 6.126 ( 0.970 3.092 0.000) 3.240 6.129 ( 1.120 2.688 0.000) 2.912 6.168 ( 3.329 2.553 0.000) 4.196 6.242 ( 2.431 8.848 0.000) 9.176 6.243 ( -3.240 0.677 0.000) 3.310 6.291 ( -2.338 3.734 0.000) 4.406 6.318 ( -0.877 8.152 0.000) 8.199 6.336 ( -2.436 4.698 0.000) 5.292 6.396 ( 2.021 2.915 0.000) 3.547 6.407 ( 1.473 5.013 0.000) 5.225 6.450 ( -1.491 3.482 0.000) 3.788 6.453 ( -1.564 -1.400 0.000) 2.099 6.488 ( 2.282 4.349 0.000) 4.912 6.489 ( 0.867 3.562 0.000) 3.666 6.511 ( 0.176 3.791 0.000) 3.795 6.534 ( 0.571 -2.155 0.000) 2.229 6.618 ( -0.084 5.612 0.000) 5.612 6.622 ( -1.074 2.783 0.000) 2.984 6.667 ( -0.800 3.204 0.000) 3.303 6.673 ( -2.193 8.873 0.000) 9.140 6.717 ( -1.025 2.298 0.000) 2.516 6.739 ( 1.244 3.192 0.000) 3.425 6.796 ( -2.110 6.404 0.000) 6.743 6.834 ( -2.572 6.840 0.000) 7.308 6.936 ( 2.805 5.529 0.000) 6.200 6.971 ( -0.565 1.713 0.000) 1.803 7.003 ( 6.158 1.094 0.000) 6.254 7.019 ( 3.747 3.643 0.000) 5.226 7.034 ( 0.646 2.615 0.000) 2.694 7.042 ( 1.450 3.372 0.000) 3.671 7.112 ( -0.017 -0.944 0.000) 0.944 7.118 ( -1.059 3.222 0.000) 3.392 7.163 ( 1.313 1.253 0.000) 1.814 7.171 ( 1.534 0.688 0.000) 1.681 7.294 ( -1.213 1.687 0.000) 2.078 7.305 ( 0.747 2.416 0.000) 2.529 7.321 ( -1.169 -0.173 0.000) 1.182 7.336 ( -3.450 1.417 0.000) 3.730 7.371 ( 0.627 0.066 0.000) 0.631 7.391 ( -0.635 -0.680 0.000) 0.930 7.498 ( 4.364 -1.919 0.000) 4.767 7.514 ( 0.124 -3.743 0.000) 3.745 7.550 ( 1.957 -0.228 0.000) 1.970 7.607 ( 1.123 1.012 0.000) 1.512 7.648 ( -5.406 -0.972 0.000) 5.493 7.681 ( -4.796 0.030 0.000) 4.796 7.788 ( -0.616 -2.050 0.000) 2.140 7.814 ( -3.021 0.407 0.000) 3.048 7.910 ( 3.683 -2.619 0.000) 4.519 7.933 ( 1.572 -1.900 0.000) 2.466 8.017 ( 1.861 2.548 0.000) 3.155 8.049 ( -1.171 1.407 0.000) 1.831 8.085 ( 2.689 -2.372 0.000) 3.586 8.141 ( -1.755 -6.443 0.000) 6.678 8.182 ( 0.715 -7.878 0.000) 7.910 8.196 ( -0.920 -2.803 0.000) 2.951 8.243 ( -0.120 -6.757 0.000) 6.758 8.244 ( -0.293 1.750 0.000) 1.774 8.277 ( 0.277 -10.218 0.000) 10.222 8.296 ( -1.948 -6.177 0.000) 6.477 8.385 ( 1.618 -1.313 0.000) 2.083 8.403 ( -0.883 -5.899 0.000) 5.965 8.599 ( 7.019 -5.608 0.000) 8.984 8.709 ( -0.977 -2.843 0.000) 3.007 8.757 ( -0.953 -3.411 0.000) 3.542 8.812 ( -5.926 -6.585 0.000) 8.859 8.923 ( -0.669 -2.891 0.000) 2.968 8.992 ( -3.700 -4.675 0.000) 5.962 9.114 ( -0.007 -6.712 0.000) 6.712 9.125 ( -0.782 -6.288 0.000) 6.337 9.143 ( 0.878 -5.790 0.000) 5.857 9.159 ( -0.486 -5.903 0.000) 5.923 9.457 ( -1.391 -8.454 0.000) 8.568 9.458 ( -1.700 -10.562 0.000) 10.698 9.617 ( 0.394 -9.727 0.000) 9.735 9.617 ( 0.155 -9.165 0.000) 9.166 9.801 ( 4.095 -9.131 0.000) 10.007 9.821 ( 4.526 -10.612 0.000) 11.537 9.879 ( -1.812 -11.158 0.000) 11.304 9.891 ( -1.292 -11.919 0.000) 11.989 ======================= Grid point 9 (7/28) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 0.000 18.130 0.000) 18.130 1.350 ( 0.000 18.355 0.000) 18.355 1.524 ( 0.000 8.305 0.000) 8.305 1.617 ( 0.000 13.312 0.000) 13.312 1.668 ( 0.000 11.826 0.000) 11.826 1.677 ( 0.000 8.343 0.000) 8.343 1.689 ( 0.000 8.211 0.000) 8.211 1.720 ( 0.000 8.836 0.000) 8.836 1.829 ( 0.000 5.013 0.000) 5.013 1.832 ( 0.000 3.990 0.000) 3.990 1.850 ( 0.000 8.510 0.000) 8.510 1.934 ( 0.000 2.382 0.000) 2.382 1.971 ( 0.000 4.055 0.000) 4.055 1.990 ( 0.000 6.284 0.000) 6.284 2.003 ( 0.000 9.798 0.000) 9.798 2.068 ( 0.000 2.555 0.000) 2.555 2.153 ( 0.000 2.188 0.000) 2.188 2.266 ( 0.000 1.341 0.000) 1.341 2.276 ( 0.000 2.962 0.000) 2.962 2.288 ( 0.000 3.213 0.000) 3.213 2.307 ( 0.000 5.564 0.000) 5.564 2.337 ( 0.000 0.645 0.000) 0.645 2.360 ( 0.000 1.205 0.000) 1.205 2.379 ( 0.000 9.958 0.000) 9.958 2.441 ( 0.000 5.261 0.000) 5.261 2.459 ( 0.000 2.751 0.000) 2.751 2.534 ( 0.000 0.901 0.000) 0.901 2.548 ( 0.000 7.242 0.000) 7.242 2.577 ( 0.000 11.085 0.000) 11.085 2.624 ( 0.000 10.139 0.000) 10.139 2.639 ( 0.000 2.910 0.000) 2.910 2.698 ( 0.000 5.789 0.000) 5.789 2.745 ( 0.000 17.123 0.000) 17.123 2.768 ( 0.000 4.849 0.000) 4.849 2.827 ( 0.000 2.459 0.000) 2.459 2.870 ( 0.000 4.426 0.000) 4.426 2.870 ( 0.000 4.434 0.000) 4.434 2.907 ( 0.000 7.441 0.000) 7.441 2.986 ( 0.000 5.761 0.000) 5.761 3.004 ( 0.000 3.208 0.000) 3.208 3.065 ( 0.000 0.688 0.000) 0.688 3.069 ( 0.000 2.568 0.000) 2.568 3.079 ( 0.000 11.460 0.000) 11.460 3.098 ( 0.000 11.588 0.000) 11.588 3.220 ( 0.000 2.670 0.000) 2.670 3.239 ( 0.000 9.231 0.000) 9.231 3.269 ( 0.000 10.976 0.000) 10.976 3.275 ( 0.000 15.380 0.000) 15.380 3.305 ( 0.000 9.344 0.000) 9.344 3.417 ( 0.000 -0.024 0.000) 0.024 3.419 ( 0.000 18.906 0.000) 18.906 3.450 ( 0.000 0.901 0.000) 0.901 3.574 ( 0.000 19.215 0.000) 19.215 3.582 ( 0.000 19.439 0.000) 19.439 3.583 ( 0.000 21.928 0.000) 21.928 3.598 ( 0.000 6.425 0.000) 6.425 3.649 ( 0.000 6.342 0.000) 6.342 3.711 ( 0.000 4.530 0.000) 4.530 3.718 ( 0.000 7.466 0.000) 7.466 3.738 ( 0.000 10.310 0.000) 10.310 3.750 ( 0.000 7.333 0.000) 7.333 3.850 ( 0.000 16.932 0.000) 16.932 3.883 ( 0.000 9.041 0.000) 9.041 3.919 ( 0.000 0.076 0.000) 0.076 3.951 ( 0.000 1.120 0.000) 1.120 3.951 ( 0.000 11.065 0.000) 11.065 3.955 ( 0.000 -7.454 0.000) 7.454 3.978 ( 0.000 18.051 0.000) 18.051 4.061 ( 0.000 -0.552 0.000) 0.552 4.165 ( 0.000 -4.654 0.000) 4.654 4.179 ( 0.000 -6.852 0.000) 6.852 4.249 ( 0.000 -7.896 0.000) 7.896 4.398 ( 0.000 -3.692 0.000) 3.692 4.469 ( 0.000 -4.189 0.000) 4.189 4.482 ( 0.000 -3.894 0.000) 3.894 4.500 ( 0.000 -3.962 0.000) 3.962 4.915 ( 0.000 -2.540 0.000) 2.540 4.933 ( 0.000 2.174 0.000) 2.174 4.962 ( 0.000 4.715 0.000) 4.715 5.001 ( 0.000 -0.117 0.000) 0.117 5.068 ( 0.000 -0.258 0.000) 0.258 5.089 ( 0.000 -0.632 0.000) 0.632 5.157 ( 0.000 -1.857 0.000) 1.857 5.174 ( 0.000 -1.505 0.000) 1.505 5.582 ( 0.000 0.463 0.000) 0.463 5.625 ( 0.000 -3.420 0.000) 3.420 5.651 ( 0.000 7.008 0.000) 7.008 5.683 ( 0.000 4.496 0.000) 4.496 5.687 ( 0.000 8.241 0.000) 8.241 5.699 ( 0.000 5.107 0.000) 5.107 5.855 ( 0.000 -0.578 0.000) 0.578 5.925 ( 0.000 1.833 0.000) 1.833 5.927 ( 0.000 1.654 0.000) 1.654 5.945 ( 0.000 2.237 0.000) 2.237 6.017 ( 0.000 1.525 0.000) 1.525 6.069 ( 0.000 3.451 0.000) 3.451 6.078 ( 0.000 0.728 0.000) 0.728 6.097 ( 0.000 -0.756 0.000) 0.756 6.112 ( 0.000 -0.284 0.000) 0.284 6.118 ( 0.000 -0.554 0.000) 0.554 6.135 ( 0.000 1.836 0.000) 1.836 6.140 ( 0.000 2.143 0.000) 2.143 6.168 ( 0.000 0.801 0.000) 0.801 6.217 ( 0.000 -4.770 0.000) 4.770 6.235 ( 0.000 -5.432 0.000) 5.432 6.361 ( 0.000 -1.605 0.000) 1.605 6.371 ( 0.000 1.059 0.000) 1.059 6.388 ( 0.000 -2.524 0.000) 2.524 6.443 ( 0.000 4.466 0.000) 4.466 6.483 ( 0.000 6.101 0.000) 6.101 6.491 ( 0.000 4.619 0.000) 4.619 6.507 ( 0.000 2.562 0.000) 2.562 6.541 ( 0.000 2.670 0.000) 2.670 6.544 ( 0.000 5.549 0.000) 5.549 6.579 ( 0.000 -2.229 0.000) 2.229 6.626 ( 0.000 7.045 0.000) 7.045 6.677 ( 0.000 5.485 0.000) 5.485 6.715 ( 0.000 -0.377 0.000) 0.377 6.750 ( 0.000 3.142 0.000) 3.142 6.774 ( 0.000 4.978 0.000) 4.978 6.799 ( 0.000 2.427 0.000) 2.427 6.847 ( 0.000 -0.724 0.000) 0.724 6.852 ( 0.000 5.998 0.000) 5.998 6.935 ( 0.000 6.585 0.000) 6.585 7.008 ( 0.000 5.304 0.000) 5.304 7.010 ( 0.000 -2.484 0.000) 2.484 7.026 ( 0.000 2.428 0.000) 2.428 7.070 ( 0.000 5.905 0.000) 5.905 7.083 ( 0.000 0.716 0.000) 0.716 7.087 ( 0.000 6.406 0.000) 6.406 7.090 ( 0.000 0.054 0.000) 0.054 7.142 ( 0.000 0.321 0.000) 0.321 7.159 ( 0.000 4.709 0.000) 4.709 7.243 ( 0.000 6.039 0.000) 6.039 7.300 ( 0.000 -2.211 0.000) 2.211 7.328 ( 0.000 -1.087 0.000) 1.087 7.353 ( 0.000 -3.552 0.000) 3.552 7.365 ( 0.000 -3.866 0.000) 3.866 7.373 ( 0.000 -2.313 0.000) 2.313 7.377 ( 0.000 2.040 0.000) 2.040 7.480 ( 0.000 7.349 0.000) 7.349 7.489 ( 0.000 5.387 0.000) 5.387 7.531 ( 0.000 -0.884 0.000) 0.884 7.594 ( 0.000 -0.672 0.000) 0.672 7.691 ( 0.000 -5.569 0.000) 5.569 7.728 ( 0.000 -12.143 0.000) 12.143 7.730 ( 0.000 -0.635 0.000) 0.635 7.734 ( 0.000 -6.917 0.000) 6.917 7.735 ( 0.000 -1.221 0.000) 1.221 7.802 ( 0.000 -8.937 0.000) 8.937 7.934 ( 0.000 -11.839 0.000) 11.839 7.939 ( 0.000 -2.688 0.000) 2.688 8.011 ( 0.000 -4.016 0.000) 4.016 8.062 ( 0.000 -4.366 0.000) 4.366 8.065 ( 0.000 -3.535 0.000) 3.535 8.067 ( 0.000 -3.363 0.000) 3.363 8.196 ( 0.000 -12.043 0.000) 12.043 8.198 ( 0.000 -8.203 0.000) 8.203 8.218 ( 0.000 3.707 0.000) 3.707 8.239 ( 0.000 2.893 0.000) 2.893 8.395 ( 0.000 7.994 0.000) 7.994 8.448 ( 0.000 3.985 0.000) 3.985 8.484 ( 0.000 3.247 0.000) 3.247 8.699 ( 0.000 3.625 0.000) 3.625 8.757 ( 0.000 0.254 0.000) 0.254 8.785 ( 0.000 -1.463 0.000) 1.463 8.835 ( 0.000 -7.386 0.000) 7.386 8.908 ( 0.000 -5.553 0.000) 5.553 9.027 ( 0.000 -3.952 0.000) 3.952 9.038 ( 0.000 -3.079 0.000) 3.079 9.058 ( 0.000 -3.682 0.000) 3.682 9.074 ( 0.000 -0.933 0.000) 0.933 9.267 ( 0.000 -10.881 0.000) 10.881 9.339 ( 0.000 -7.565 0.000) 7.565 9.399 ( 0.000 -9.509 0.000) 9.509 9.439 ( 0.000 -8.466 0.000) 8.466 9.610 ( 0.000 -5.918 0.000) 5.918 9.621 ( 0.000 -6.172 0.000) 6.172 9.682 ( 0.000 -10.444 0.000) 10.444 9.684 ( 0.000 -10.288 0.000) 10.288 ======================= Grid point 10 (8/28) ======================= q-point: ( 0.33 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 3.003 15.634 0.000) 15.919 1.385 ( 2.473 13.523 0.000) 13.747 1.510 ( 0.050 12.407 0.000) 12.407 1.579 ( -4.268 11.302 0.000) 12.081 1.637 ( -3.267 11.440 0.000) 11.898 1.640 ( -4.027 9.599 0.000) 10.410 1.711 ( 4.254 11.139 0.000) 11.924 1.780 ( 3.707 6.560 0.000) 7.535 1.813 ( 0.325 6.532 0.000) 6.540 1.881 ( 6.027 7.286 0.000) 9.456 1.933 ( 4.262 5.812 0.000) 7.207 1.943 ( 0.130 2.499 0.000) 2.502 1.953 ( -2.642 5.274 0.000) 5.899 1.978 ( 3.366 5.323 0.000) 6.298 2.025 ( 0.230 4.973 0.000) 4.978 2.133 ( -3.891 5.924 0.000) 7.087 2.140 ( 3.936 4.300 0.000) 5.830 2.170 ( -8.338 3.480 0.000) 9.035 2.189 ( -5.058 6.712 0.000) 8.404 2.279 ( -3.063 2.507 0.000) 3.958 2.315 ( 0.252 2.296 0.000) 2.310 2.320 ( -0.811 0.341 0.000) 0.880 2.390 ( 5.862 -0.705 0.000) 5.904 2.393 ( 7.049 -0.277 0.000) 7.054 2.488 ( 3.545 5.246 0.000) 6.331 2.505 ( 0.194 2.027 0.000) 2.037 2.572 ( -2.378 9.756 0.000) 10.041 2.575 ( -1.357 2.515 0.000) 2.857 2.588 ( 1.215 6.678 0.000) 6.787 2.601 ( 2.043 7.579 0.000) 7.849 2.638 ( -2.237 8.690 0.000) 8.973 2.675 ( -4.839 2.622 0.000) 5.503 2.759 ( 1.620 5.625 0.000) 5.854 2.773 ( 1.598 11.517 0.000) 11.627 2.784 ( -2.796 2.408 0.000) 3.690 2.809 ( 0.726 0.737 0.000) 1.034 2.844 ( -2.274 8.165 0.000) 8.475 2.860 ( -1.633 12.502 0.000) 12.608 2.944 ( -4.445 8.954 0.000) 9.996 2.958 ( -5.429 12.075 0.000) 13.239 2.981 ( 0.880 12.348 0.000) 12.379 3.039 ( -3.316 10.855 0.000) 11.350 3.113 ( 3.519 1.125 0.000) 3.695 3.151 ( 3.084 11.717 0.000) 12.116 3.221 ( -3.371 8.995 0.000) 9.606 3.245 ( -2.229 12.358 0.000) 12.557 3.264 ( 4.055 6.155 0.000) 7.370 3.333 ( 1.612 16.751 0.000) 16.829 3.384 ( -1.920 3.253 0.000) 3.777 3.385 ( 4.808 -0.766 0.000) 4.869 3.405 ( -0.299 18.204 0.000) 18.207 3.456 ( -1.037 3.207 0.000) 3.371 3.520 ( -0.982 16.272 0.000) 16.302 3.547 ( -2.089 5.613 0.000) 5.989 3.595 ( 1.659 14.588 0.000) 14.682 3.653 ( 2.708 13.866 0.000) 14.128 3.669 ( 0.086 15.338 0.000) 15.338 3.716 ( 1.089 0.148 0.000) 1.099 3.734 ( 0.672 2.858 0.000) 2.936 3.769 ( -2.245 16.147 0.000) 16.303 3.803 ( 3.993 11.558 0.000) 12.228 3.837 ( 2.906 7.451 0.000) 7.998 3.860 ( -1.352 6.387 0.000) 6.528 3.902 ( -2.573 9.420 0.000) 9.765 3.953 ( 1.233 6.059 0.000) 6.183 3.961 ( 0.890 3.797 0.000) 3.899 3.978 ( 0.119 -1.989 0.000) 1.993 3.986 ( -0.109 4.282 0.000) 4.284 4.081 ( 1.902 -0.159 0.000) 1.909 4.126 ( -2.836 -1.552 0.000) 3.234 4.190 ( 1.404 -5.272 0.000) 5.456 4.232 ( -1.860 -6.349 0.000) 6.616 4.413 ( 1.557 -3.728 0.000) 4.040 4.456 ( -2.155 -3.854 0.000) 4.415 4.482 ( 1.022 -4.161 0.000) 4.285 4.498 ( -0.437 -4.132 0.000) 4.155 4.915 ( 0.096 -1.206 0.000) 1.210 4.923 ( -0.640 1.012 0.000) 1.197 4.961 ( 0.187 3.443 0.000) 3.448 4.980 ( -1.518 0.964 0.000) 1.798 5.071 ( 0.468 -0.709 0.000) 0.850 5.083 ( -0.493 -0.905 0.000) 1.031 5.176 ( 1.162 -1.580 0.000) 1.961 5.184 ( 0.431 -1.533 0.000) 1.593 5.592 ( 0.908 -0.732 0.000) 1.166 5.614 ( -1.016 -2.870 0.000) 3.045 5.671 ( 1.492 6.606 0.000) 6.772 5.689 ( 0.180 5.101 0.000) 5.104 5.696 ( 0.479 8.054 0.000) 8.068 5.698 ( -0.100 6.411 0.000) 6.412 5.861 ( 0.848 0.606 0.000) 1.043 5.894 ( -2.159 2.101 0.000) 3.013 5.937 ( 0.838 0.672 0.000) 1.074 5.950 ( 0.148 1.212 0.000) 1.221 6.016 ( -0.142 1.682 0.000) 1.688 6.030 ( -2.642 2.327 0.000) 3.520 6.044 ( -1.368 1.236 0.000) 1.844 6.057 ( -1.939 0.638 0.000) 2.041 6.101 ( -0.007 0.474 0.000) 0.474 6.118 ( -1.403 1.991 0.000) 2.436 6.152 ( 1.781 -0.778 0.000) 1.943 6.168 ( 0.745 -0.384 0.000) 0.838 6.185 ( 1.451 -0.728 0.000) 1.623 6.213 ( -0.859 -2.554 0.000) 2.694 6.255 ( 2.410 -2.997 0.000) 3.846 6.318 ( -2.987 -0.231 0.000) 2.996 6.410 ( 2.409 -3.342 0.000) 4.120 6.428 ( 2.058 -3.530 0.000) 4.086 6.441 ( 1.623 5.989 0.000) 6.205 6.490 ( 0.088 5.407 0.000) 5.408 6.501 ( -2.904 4.363 0.000) 5.241 6.504 ( -0.615 3.427 0.000) 3.482 6.518 ( 0.084 3.269 0.000) 3.270 6.521 ( -2.531 2.838 0.000) 3.803 6.587 ( 2.851 4.340 0.000) 5.193 6.621 ( -0.676 5.999 0.000) 6.036 6.690 ( 1.965 2.299 0.000) 3.024 6.705 ( 1.813 3.183 0.000) 3.663 6.743 ( 0.604 5.747 0.000) 5.779 6.760 ( -2.225 2.361 0.000) 3.244 6.799 ( -2.429 1.857 0.000) 3.058 6.832 ( -5.465 6.856 0.000) 8.768 6.907 ( 2.008 5.040 0.000) 5.425 6.913 ( 2.160 0.769 0.000) 2.293 7.013 ( 2.229 1.940 0.000) 2.955 7.033 ( 0.887 -1.035 0.000) 1.363 7.043 ( 3.986 -1.577 0.000) 4.287 7.056 ( -0.281 4.470 0.000) 4.479 7.083 ( -0.899 6.267 0.000) 6.331 7.090 ( 1.472 2.677 0.000) 3.055 7.156 ( 1.007 -1.144 0.000) 1.524 7.161 ( 1.118 4.692 0.000) 4.823 7.183 ( 1.755 0.283 0.000) 1.778 7.210 ( -1.798 5.610 0.000) 5.891 7.264 ( -2.954 -2.708 0.000) 4.008 7.285 ( -4.546 -5.116 0.000) 6.844 7.332 ( 1.512 0.977 0.000) 1.800 7.355 ( -0.581 1.176 0.000) 1.312 7.388 ( 0.931 -1.023 0.000) 1.383 7.433 ( -1.790 4.031 0.000) 4.411 7.446 ( 1.313 -2.534 0.000) 2.854 7.479 ( -0.577 1.023 0.000) 1.175 7.538 ( 2.276 0.112 0.000) 2.279 7.628 ( 2.907 0.453 0.000) 2.942 7.633 ( -5.470 -1.086 0.000) 5.576 7.685 ( -2.217 -0.702 0.000) 2.326 7.703 ( 1.457 -6.662 0.000) 6.820 7.755 ( -2.146 -5.328 0.000) 5.744 7.815 ( 3.024 -9.779 0.000) 10.235 7.819 ( 2.048 -6.695 0.000) 7.001 7.960 ( 4.115 -4.571 0.000) 6.150 8.008 ( 4.429 -7.620 0.000) 8.814 8.010 ( -0.106 -3.781 0.000) 3.782 8.057 ( -0.665 -1.407 0.000) 1.557 8.070 ( -0.502 -2.535 0.000) 2.584 8.079 ( -0.023 -7.641 0.000) 7.641 8.138 ( -3.317 -6.241 0.000) 7.067 8.140 ( -2.944 -10.052 0.000) 10.474 8.204 ( -0.915 2.629 0.000) 2.784 8.219 ( -2.175 1.668 0.000) 2.741 8.414 ( 1.404 6.609 0.000) 6.757 8.438 ( -0.882 4.515 0.000) 4.600 8.554 ( 6.088 0.197 0.000) 6.091 8.701 ( -4.311 -3.301 0.000) 5.430 8.717 ( -2.020 2.080 0.000) 2.899 8.739 ( -1.337 1.060 0.000) 1.706 8.878 ( 4.038 -1.167 0.000) 4.203 8.918 ( 0.386 -3.034 0.000) 3.058 8.997 ( -1.388 -4.791 0.000) 4.988 9.024 ( -3.002 -3.577 0.000) 4.670 9.053 ( 0.075 -2.612 0.000) 2.613 9.062 ( -0.181 -3.427 0.000) 3.432 9.259 ( 0.494 -9.263 0.000) 9.276 9.297 ( -2.794 -7.688 0.000) 8.181 9.427 ( 1.598 -9.230 0.000) 9.368 9.443 ( -0.050 -8.426 0.000) 8.426 9.637 ( 1.302 -7.566 0.000) 7.677 9.640 ( 1.864 -8.028 0.000) 8.242 9.671 ( -0.919 -9.664 0.000) 9.708 9.676 ( -0.785 -9.798 0.000) 9.829 ======================= Grid point 12 (9/28) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 0.000 11.911 0.000) 11.911 1.636 ( 0.000 10.948 0.000) 10.948 1.676 ( 0.000 7.052 0.000) 7.052 1.814 ( 0.000 3.973 0.000) 3.973 1.821 ( 0.000 7.442 0.000) 7.442 1.832 ( 0.000 7.119 0.000) 7.119 1.861 ( 0.000 5.186 0.000) 5.186 1.900 ( 0.000 3.356 0.000) 3.356 1.905 ( 0.000 10.606 0.000) 10.606 1.950 ( 0.000 8.312 0.000) 8.312 1.971 ( 0.000 3.067 0.000) 3.067 2.007 ( 0.000 5.828 0.000) 5.828 2.049 ( 0.000 4.113 0.000) 4.113 2.086 ( 0.000 3.059 0.000) 3.059 2.123 ( 0.000 3.541 0.000) 3.541 2.175 ( 0.000 0.926 0.000) 0.926 2.185 ( 0.000 8.045 0.000) 8.045 2.276 ( 0.000 -0.255 0.000) 0.255 2.302 ( 0.000 -0.976 0.000) 0.976 2.313 ( 0.000 -1.817 0.000) 1.817 2.319 ( 0.000 -1.800 0.000) 1.800 2.338 ( 0.000 3.658 0.000) 3.658 2.451 ( 0.000 5.614 0.000) 5.614 2.475 ( 0.000 -0.777 0.000) 0.777 2.497 ( 0.000 1.030 0.000) 1.030 2.522 ( 0.000 3.263 0.000) 3.263 2.574 ( 0.000 4.248 0.000) 4.248 2.590 ( 0.000 -3.896 0.000) 3.896 2.648 ( 0.000 2.848 0.000) 2.848 2.716 ( 0.000 3.308 0.000) 3.308 2.717 ( 0.000 -2.462 0.000) 2.462 2.747 ( 0.000 3.322 0.000) 3.322 2.765 ( 0.000 -0.468 0.000) 0.468 2.828 ( 0.000 -3.302 0.000) 3.302 2.843 ( 0.000 -4.067 0.000) 4.067 2.883 ( 0.000 -2.570 0.000) 2.570 2.917 ( 0.000 0.311 0.000) 0.311 2.993 ( 0.000 -0.724 0.000) 0.724 3.021 ( 0.000 -2.176 0.000) 2.176 3.034 ( 0.000 1.909 0.000) 1.909 3.069 ( 0.000 -1.373 0.000) 1.373 3.186 ( 0.000 8.951 0.000) 8.951 3.207 ( 0.000 0.923 0.000) 0.923 3.223 ( 0.000 0.655 0.000) 0.655 3.232 ( 0.000 0.062 0.000) 0.062 3.329 ( 0.000 -3.353 0.000) 3.353 3.339 ( 0.000 -2.991 0.000) 2.991 3.354 ( 0.000 0.539 0.000) 0.539 3.421 ( 0.000 -1.499 0.000) 1.499 3.491 ( 0.000 8.584 0.000) 8.584 3.526 ( 0.000 -11.504 0.000) 11.504 3.560 ( 0.000 6.525 0.000) 6.525 3.641 ( 0.000 -3.673 0.000) 3.673 3.688 ( 0.000 -10.960 0.000) 10.960 3.700 ( 0.000 4.024 0.000) 4.024 3.714 ( 0.000 5.750 0.000) 5.750 3.782 ( 0.000 8.464 0.000) 8.464 3.874 ( 0.000 13.809 0.000) 13.809 3.906 ( 0.000 12.860 0.000) 12.860 3.925 ( 0.000 12.959 0.000) 12.959 4.027 ( 0.000 4.886 0.000) 4.886 4.030 ( 0.000 11.819 0.000) 11.819 4.049 ( 0.000 20.394 0.000) 20.394 4.068 ( 0.000 3.402 0.000) 3.402 4.095 ( 0.000 3.805 0.000) 3.805 4.142 ( 0.000 19.241 0.000) 19.241 4.212 ( 0.000 2.068 0.000) 2.068 4.285 ( 0.000 16.694 0.000) 16.694 4.308 ( 0.000 15.891 0.000) 15.891 4.316 ( 0.000 20.245 0.000) 20.245 4.334 ( 0.000 18.043 0.000) 18.043 4.340 ( 0.000 16.162 0.000) 16.162 4.407 ( 0.000 7.630 0.000) 7.630 4.409 ( 0.000 0.896 0.000) 0.896 4.432 ( 0.000 1.333 0.000) 1.333 4.433 ( 0.000 -2.857 0.000) 2.857 4.887 ( 0.000 -0.207 0.000) 0.207 4.984 ( 0.000 2.653 0.000) 2.653 5.001 ( 0.000 -0.109 0.000) 0.109 5.037 ( 0.000 1.744 0.000) 1.744 5.095 ( 0.000 1.454 0.000) 1.454 5.100 ( 0.000 4.421 0.000) 4.421 5.140 ( 0.000 0.153 0.000) 0.153 5.159 ( 0.000 -0.000 0.000) 0.000 5.570 ( 0.000 -1.571 0.000) 1.571 5.596 ( 0.000 1.164 0.000) 1.164 5.728 ( 0.000 0.559 0.000) 0.559 5.747 ( 0.000 2.813 0.000) 2.813 5.773 ( 0.000 2.497 0.000) 2.497 5.833 ( 0.000 6.342 0.000) 6.342 5.880 ( 0.000 3.047 0.000) 3.047 5.948 ( 0.000 -0.846 0.000) 0.846 5.979 ( 0.000 3.006 0.000) 3.006 5.983 ( 0.000 1.160 0.000) 1.160 6.018 ( 0.000 -6.207 0.000) 6.207 6.033 ( 0.000 -0.442 0.000) 0.442 6.048 ( 0.000 -5.742 0.000) 5.742 6.067 ( 0.000 -0.101 0.000) 0.101 6.084 ( 0.000 -2.788 0.000) 2.788 6.105 ( 0.000 -3.096 0.000) 3.096 6.109 ( 0.000 -1.888 0.000) 1.888 6.131 ( 0.000 -2.034 0.000) 2.034 6.139 ( 0.000 -2.809 0.000) 2.809 6.150 ( 0.000 0.250 0.000) 0.250 6.221 ( 0.000 2.255 0.000) 2.255 6.305 ( 0.000 -4.356 0.000) 4.356 6.355 ( 0.000 -0.042 0.000) 0.042 6.363 ( 0.000 0.345 0.000) 0.345 6.504 ( 0.000 0.846 0.000) 0.846 6.545 ( 0.000 0.859 0.000) 0.859 6.557 ( 0.000 1.689 0.000) 1.689 6.561 ( 0.000 -0.198 0.000) 0.198 6.571 ( 0.000 3.005 0.000) 3.005 6.589 ( 0.000 2.565 0.000) 2.565 6.661 ( 0.000 5.992 0.000) 5.992 6.719 ( 0.000 2.595 0.000) 2.595 6.732 ( 0.000 1.765 0.000) 1.765 6.746 ( 0.000 1.983 0.000) 1.983 6.813 ( 0.000 -1.795 0.000) 1.795 6.814 ( 0.000 -0.383 0.000) 0.383 6.818 ( 0.000 2.880 0.000) 2.880 6.838 ( 0.000 1.151 0.000) 1.151 6.931 ( 0.000 -1.637 0.000) 1.637 6.977 ( 0.000 2.047 0.000) 2.047 6.999 ( 0.000 -1.572 0.000) 1.572 7.018 ( 0.000 0.234 0.000) 0.234 7.055 ( 0.000 -3.874 0.000) 3.874 7.080 ( 0.000 2.009 0.000) 2.009 7.084 ( 0.000 -2.165 0.000) 2.165 7.147 ( 0.000 2.485 0.000) 2.485 7.154 ( 0.000 0.491 0.000) 0.491 7.154 ( 0.000 -0.772 0.000) 0.772 7.254 ( 0.000 -1.555 0.000) 1.555 7.257 ( 0.000 3.167 0.000) 3.167 7.262 ( 0.000 -4.412 0.000) 4.412 7.323 ( 0.000 -3.738 0.000) 3.738 7.324 ( 0.000 4.931 0.000) 4.931 7.350 ( 0.000 3.417 0.000) 3.417 7.352 ( 0.000 3.491 0.000) 3.491 7.491 ( 0.000 4.967 0.000) 4.967 7.491 ( 0.000 -7.394 0.000) 7.394 7.527 ( 0.000 -1.385 0.000) 1.385 7.541 ( 0.000 -7.065 0.000) 7.065 7.553 ( 0.000 -3.660 0.000) 3.660 7.568 ( 0.000 -5.573 0.000) 5.573 7.601 ( 0.000 1.020 0.000) 1.020 7.608 ( 0.000 3.231 0.000) 3.231 7.623 ( 0.000 0.310 0.000) 0.310 7.736 ( 0.000 -0.072 0.000) 0.072 7.766 ( 0.000 -3.950 0.000) 3.950 7.788 ( 0.000 1.846 0.000) 1.846 7.874 ( 0.000 -3.696 0.000) 3.696 7.923 ( 0.000 -6.533 0.000) 6.533 7.974 ( 0.000 -1.533 0.000) 1.533 7.994 ( 0.000 -3.089 0.000) 3.089 8.039 ( 0.000 -3.501 0.000) 3.501 8.078 ( 0.000 0.977 0.000) 0.977 8.080 ( 0.000 -2.321 0.000) 2.321 8.267 ( 0.000 0.436 0.000) 0.436 8.287 ( 0.000 0.997 0.000) 0.997 8.525 ( 0.000 3.984 0.000) 3.984 8.566 ( 0.000 8.668 0.000) 8.668 8.579 ( 0.000 6.182 0.000) 6.182 8.681 ( 0.000 -4.415 0.000) 4.415 8.769 ( 0.000 0.800 0.000) 0.800 8.808 ( 0.000 6.264 0.000) 6.264 8.823 ( 0.000 1.493 0.000) 1.493 8.829 ( 0.000 -2.651 0.000) 2.651 8.980 ( 0.000 -0.736 0.000) 0.736 9.021 ( 0.000 1.008 0.000) 1.008 9.032 ( 0.000 1.078 0.000) 1.078 9.090 ( 0.000 0.617 0.000) 0.617 9.100 ( 0.000 -4.357 0.000) 4.357 9.215 ( 0.000 -4.871 0.000) 4.871 9.249 ( 0.000 -5.543 0.000) 5.543 9.297 ( 0.000 -5.810 0.000) 5.810 9.508 ( 0.000 -4.409 0.000) 4.409 9.510 ( 0.000 -6.929 0.000) 6.929 9.510 ( 0.000 -5.095 0.000) 5.095 9.514 ( 0.000 -6.971 0.000) 6.971 ======================= Grid point 13 (10/28) ======================= q-point: ( 0.33 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( -0.131 10.162 0.000) 10.163 1.627 ( -0.180 10.710 0.000) 10.712 1.705 ( 1.432 7.503 0.000) 7.638 1.746 ( -3.490 5.855 0.000) 6.816 1.814 ( -0.466 7.555 0.000) 7.569 1.821 ( -1.091 6.967 0.000) 7.052 1.893 ( 3.242 5.354 0.000) 6.259 1.901 ( 1.483 7.887 0.000) 8.025 1.937 ( -0.993 5.614 0.000) 5.701 1.970 ( -1.169 2.144 0.000) 2.442 2.010 ( 2.005 2.937 0.000) 3.556 2.024 ( 2.147 3.142 0.000) 3.806 2.058 ( 0.772 7.681 0.000) 7.720 2.079 ( 2.702 3.621 0.000) 4.517 2.150 ( 2.902 7.737 0.000) 8.264 2.180 ( -0.326 1.639 0.000) 1.672 2.215 ( 0.901 3.871 0.000) 3.974 2.274 ( -5.053 3.487 0.000) 6.140 2.306 ( -5.285 4.236 0.000) 6.773 2.307 ( -1.806 -0.871 0.000) 2.005 2.321 ( 2.501 -0.123 0.000) 2.504 2.341 ( 0.308 1.143 0.000) 1.183 2.363 ( 2.350 -2.151 0.000) 3.186 2.368 ( -0.069 1.420 0.000) 1.422 2.506 ( 0.995 -0.128 0.000) 1.004 2.544 ( -0.570 2.244 0.000) 2.315 2.568 ( -1.359 -1.547 0.000) 2.059 2.631 ( -8.378 -2.756 0.000) 8.820 2.685 ( 0.613 2.383 0.000) 2.461 2.707 ( 2.983 2.850 0.000) 4.126 2.720 ( 0.027 3.444 0.000) 3.444 2.744 ( -4.767 1.009 0.000) 4.872 2.774 ( 3.378 -0.986 0.000) 3.519 2.795 ( 6.159 1.208 0.000) 6.277 2.824 ( 7.017 -0.734 0.000) 7.056 2.857 ( -4.219 -0.457 0.000) 4.244 2.965 ( -2.737 3.384 0.000) 4.352 2.993 ( -3.158 1.479 0.000) 3.487 3.050 ( 1.367 -3.874 0.000) 4.108 3.058 ( -1.030 -0.521 0.000) 1.155 3.091 ( 3.591 0.922 0.000) 3.707 3.148 ( -0.622 1.289 0.000) 1.432 3.194 ( 3.638 3.533 0.000) 5.071 3.244 ( 2.691 0.927 0.000) 2.846 3.265 ( -1.676 1.022 0.000) 1.963 3.318 ( -3.338 1.286 0.000) 3.577 3.337 ( 0.032 -4.768 0.000) 4.768 3.344 ( -0.739 -2.356 0.000) 2.469 3.407 ( 1.993 -10.806 0.000) 10.989 3.470 ( -3.863 -5.082 0.000) 6.383 3.488 ( -0.491 8.650 0.000) 8.664 3.524 ( -2.962 -0.814 0.000) 3.072 3.647 ( 0.424 -0.367 0.000) 0.560 3.663 ( -1.482 0.076 0.000) 1.484 3.706 ( 0.959 -3.329 0.000) 3.464 3.718 ( 0.118 2.520 0.000) 2.523 3.791 ( 0.789 10.260 0.000) 10.290 3.826 ( -2.833 12.980 0.000) 13.285 3.908 ( 0.059 13.341 0.000) 13.341 3.910 ( 0.026 13.517 0.000) 13.517 4.013 ( -0.458 8.995 0.000) 9.006 4.017 ( -0.818 7.303 0.000) 7.349 4.120 ( 4.739 7.871 0.000) 9.187 4.142 ( 2.172 2.968 0.000) 3.678 4.156 ( 4.053 9.525 0.000) 10.351 4.190 ( 4.751 20.966 0.000) 21.497 4.222 ( -0.296 8.442 0.000) 8.447 4.261 ( -2.288 17.613 0.000) 17.761 4.299 ( -1.609 19.571 0.000) 19.637 4.301 ( -1.054 17.837 0.000) 17.868 4.321 ( -0.579 16.076 0.000) 16.086 4.322 ( -0.569 16.240 0.000) 16.250 4.398 ( -0.373 6.133 0.000) 6.144 4.413 ( -1.496 2.853 0.000) 3.222 4.419 ( 0.708 -0.333 0.000) 0.782 4.429 ( -0.323 -2.458 0.000) 2.479 4.906 ( 1.771 0.341 0.000) 1.804 4.951 ( -2.399 1.721 0.000) 2.952 5.001 ( 0.428 0.843 0.000) 0.946 5.028 ( -1.638 2.561 0.000) 3.040 5.078 ( -0.271 1.566 0.000) 1.589 5.085 ( -0.641 1.125 0.000) 1.295 5.164 ( 1.038 0.587 0.000) 1.192 5.169 ( 0.449 0.125 0.000) 0.466 5.573 ( 0.389 -0.933 0.000) 1.011 5.586 ( -0.788 0.324 0.000) 0.852 5.745 ( 0.979 1.246 0.000) 1.584 5.753 ( 0.199 2.206 0.000) 2.215 5.794 ( 2.043 3.214 0.000) 3.808 5.830 ( -0.717 5.468 0.000) 5.515 5.912 ( 2.496 4.051 0.000) 4.758 5.953 ( -0.449 1.341 0.000) 1.414 5.968 ( -0.352 2.458 0.000) 2.483 5.974 ( -0.570 1.209 0.000) 1.336 6.001 ( -1.148 -5.541 0.000) 5.659 6.006 ( -1.820 -0.852 0.000) 2.010 6.032 ( -0.654 -2.495 0.000) 2.580 6.037 ( -0.988 -2.276 0.000) 2.481 6.079 ( -0.469 -5.650 0.000) 5.669 6.087 ( -1.034 -4.682 0.000) 4.795 6.121 ( 1.068 0.963 0.000) 1.438 6.147 ( -0.893 1.306 0.000) 1.582 6.157 ( 1.571 -1.173 0.000) 1.961 6.166 ( 0.987 -1.984 0.000) 2.216 6.256 ( 3.397 0.691 0.000) 3.467 6.328 ( 1.328 -4.366 0.000) 4.564 6.329 ( -1.746 -2.457 0.000) 3.014 6.350 ( -2.353 0.938 0.000) 2.533 6.486 ( 1.033 -0.150 0.000) 1.044 6.517 ( -1.676 0.118 0.000) 1.680 6.561 ( -0.366 1.554 0.000) 1.596 6.561 ( -0.230 2.226 0.000) 2.238 6.604 ( 2.121 4.075 0.000) 4.594 6.642 ( -1.559 6.103 0.000) 6.299 6.645 ( 3.729 1.301 0.000) 3.950 6.705 ( -1.663 2.240 0.000) 2.790 6.735 ( 1.116 2.041 0.000) 2.326 6.748 ( 0.648 1.237 0.000) 1.396 6.802 ( -2.144 0.223 0.000) 2.156 6.803 ( -1.587 2.318 0.000) 2.809 6.842 ( 2.277 2.742 0.000) 3.564 6.880 ( 2.388 -2.890 0.000) 3.749 6.923 ( -2.811 1.404 0.000) 3.142 6.966 ( -0.736 -0.881 0.000) 1.148 6.993 ( 4.183 -1.755 0.000) 4.536 7.007 ( 0.051 -1.931 0.000) 1.931 7.039 ( -1.746 0.168 0.000) 1.754 7.075 ( 0.189 -0.587 0.000) 0.617 7.098 ( 1.684 -4.209 0.000) 4.533 7.117 ( -2.062 -0.608 0.000) 2.150 7.157 ( -2.789 -0.885 0.000) 2.926 7.175 ( -2.809 -4.108 0.000) 4.977 7.202 ( 1.614 2.598 0.000) 3.058 7.248 ( -2.166 0.700 0.000) 2.276 7.280 ( 1.166 4.371 0.000) 4.524 7.302 ( 1.262 -3.223 0.000) 3.461 7.324 ( -0.851 -2.231 0.000) 2.388 7.324 ( -2.058 3.911 0.000) 4.420 7.391 ( 3.191 3.720 0.000) 4.901 7.469 ( -4.293 1.830 0.000) 4.667 7.491 ( 0.319 -1.089 0.000) 1.134 7.495 ( -0.102 1.414 0.000) 1.418 7.537 ( 1.117 -0.862 0.000) 1.411 7.564 ( -0.893 -4.144 0.000) 4.239 7.573 ( 1.173 -4.837 0.000) 4.978 7.590 ( -0.724 -4.416 0.000) 4.475 7.636 ( 2.100 1.260 0.000) 2.449 7.691 ( 5.713 -1.283 0.000) 5.855 7.696 ( -3.208 -0.518 0.000) 3.250 7.786 ( -2.074 1.159 0.000) 2.376 7.858 ( 4.969 -5.150 0.000) 7.156 7.898 ( 3.285 -3.695 0.000) 4.945 7.912 ( -1.132 -7.004 0.000) 7.095 7.965 ( -1.310 -2.200 0.000) 2.560 8.004 ( -1.515 -2.485 0.000) 2.911 8.024 ( -3.757 -1.049 0.000) 3.901 8.054 ( 4.644 -0.241 0.000) 4.650 8.104 ( 1.187 1.284 0.000) 1.748 8.246 ( -1.804 0.388 0.000) 1.845 8.252 ( -2.913 0.234 0.000) 2.922 8.530 ( 0.734 4.740 0.000) 4.796 8.553 ( -1.159 6.975 0.000) 7.071 8.597 ( 1.827 3.886 0.000) 4.294 8.648 ( -2.641 -0.935 0.000) 2.801 8.770 ( 0.967 1.716 0.000) 1.970 8.795 ( -1.035 3.775 0.000) 3.914 8.876 ( 3.224 -1.196 0.000) 3.439 8.883 ( 4.918 1.514 0.000) 5.146 8.942 ( -3.001 -0.700 0.000) 3.082 8.989 ( -4.133 -0.383 0.000) 4.151 9.043 ( 0.557 1.514 0.000) 1.613 9.056 ( -1.230 2.631 0.000) 2.905 9.118 ( 1.854 -4.954 0.000) 5.289 9.173 ( -3.116 -4.790 0.000) 5.715 9.278 ( 1.785 -5.699 0.000) 5.972 9.301 ( -0.323 -5.883 0.000) 5.892 9.505 ( -0.014 -6.043 0.000) 6.043 9.506 ( -0.129 -5.950 0.000) 5.952 9.520 ( 0.431 -5.555 0.000) 5.571 9.522 ( 0.276 -5.914 0.000) 5.921 ======================= Grid point 15 (11/28) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 0.000 6.173 0.000) 6.173 1.797 ( 0.000 5.475 0.000) 5.475 1.800 ( 0.000 6.246 0.000) 6.246 1.853 ( 0.000 0.947 0.000) 0.947 1.911 ( 0.000 2.824 0.000) 2.824 1.914 ( 0.000 2.328 0.000) 2.328 1.966 ( 0.000 2.856 0.000) 2.856 1.974 ( 0.000 5.375 0.000) 5.375 1.991 ( 0.000 -0.187 0.000) 0.187 2.045 ( 0.000 2.361 0.000) 2.361 2.091 ( 0.000 -2.339 0.000) 2.339 2.094 ( 0.000 5.124 0.000) 5.124 2.096 ( 0.000 3.903 0.000) 3.903 2.100 ( 0.000 1.086 0.000) 1.086 2.194 ( 0.000 1.778 0.000) 1.778 2.246 ( 0.000 0.811 0.000) 0.811 2.249 ( 0.000 -3.534 0.000) 3.534 2.264 ( 0.000 -0.479 0.000) 0.479 2.268 ( 0.000 -1.242 0.000) 1.242 2.277 ( 0.000 -1.720 0.000) 1.720 2.294 ( 0.000 5.634 0.000) 5.634 2.411 ( 0.000 2.132 0.000) 2.132 2.473 ( 0.000 4.387 0.000) 4.387 2.520 ( 0.000 2.408 0.000) 2.408 2.559 ( 0.000 5.003 0.000) 5.003 2.560 ( 0.000 -0.320 0.000) 0.320 2.588 ( 0.000 3.368 0.000) 3.368 2.629 ( 0.000 1.315 0.000) 1.315 2.643 ( 0.000 -1.171 0.000) 1.171 2.661 ( 0.000 -2.225 0.000) 2.225 2.751 ( 0.000 1.418 0.000) 1.418 2.755 ( 0.000 -4.071 0.000) 4.071 2.765 ( 0.000 -0.173 0.000) 0.173 2.773 ( 0.000 -0.308 0.000) 0.308 2.796 ( 0.000 -4.411 0.000) 4.411 2.808 ( 0.000 0.817 0.000) 0.817 2.863 ( 0.000 -4.269 0.000) 4.269 2.949 ( 0.000 -3.652 0.000) 3.652 2.968 ( 0.000 -3.564 0.000) 3.564 3.011 ( 0.000 -3.651 0.000) 3.651 3.044 ( 0.000 -0.574 0.000) 0.574 3.126 ( 0.000 -6.466 0.000) 6.466 3.133 ( 0.000 -5.435 0.000) 5.435 3.170 ( 0.000 -5.461 0.000) 5.461 3.212 ( 0.000 -9.851 0.000) 9.851 3.216 ( 0.000 -7.434 0.000) 7.434 3.275 ( 0.000 -6.673 0.000) 6.673 3.291 ( 0.000 -7.979 0.000) 7.979 3.367 ( 0.000 3.218 0.000) 3.218 3.479 ( 0.000 5.127 0.000) 5.127 3.487 ( 0.000 -2.026 0.000) 2.026 3.567 ( 0.000 -0.920 0.000) 0.920 3.647 ( 0.000 6.308 0.000) 6.308 3.746 ( 0.000 1.314 0.000) 1.314 3.782 ( 0.000 6.637 0.000) 6.637 3.793 ( 0.000 4.125 0.000) 4.125 3.944 ( 0.000 6.701 0.000) 6.701 4.045 ( 0.000 3.194 0.000) 3.194 4.110 ( 0.000 4.796 0.000) 4.796 4.114 ( 0.000 9.208 0.000) 9.208 4.118 ( 0.000 5.745 0.000) 5.745 4.157 ( 0.000 5.842 0.000) 5.842 4.212 ( 0.000 5.581 0.000) 5.581 4.221 ( 0.000 0.918 0.000) 0.918 4.261 ( 0.000 9.212 0.000) 9.212 4.304 ( 0.000 3.885 0.000) 3.885 4.344 ( 0.000 0.469 0.000) 0.469 4.380 ( 0.000 -1.423 0.000) 1.423 4.474 ( 0.000 9.630 0.000) 9.630 4.532 ( 0.000 16.123 0.000) 16.123 4.571 ( 0.000 9.856 0.000) 9.856 4.584 ( 0.000 10.515 0.000) 10.515 4.618 ( 0.000 11.759 0.000) 11.759 4.647 ( 0.000 12.182 0.000) 12.182 4.683 ( 0.000 12.168 0.000) 12.168 4.684 ( 0.000 13.469 0.000) 13.469 4.911 ( 0.000 2.632 0.000) 2.632 4.995 ( 0.000 -0.442 0.000) 0.442 5.020 ( 0.000 1.043 0.000) 1.043 5.057 ( 0.000 0.758 0.000) 0.758 5.137 ( 0.000 2.400 0.000) 2.400 5.166 ( 0.000 2.369 0.000) 2.369 5.170 ( 0.000 0.863 0.000) 0.863 5.188 ( 0.000 3.550 0.000) 3.550 5.582 ( 0.000 3.107 0.000) 3.107 5.635 ( 0.000 3.018 0.000) 3.018 5.724 ( 0.000 -0.763 0.000) 0.763 5.780 ( 0.000 -2.117 0.000) 2.117 5.790 ( 0.000 2.186 0.000) 2.186 5.868 ( 0.000 -6.751 0.000) 6.751 5.878 ( 0.000 -5.226 0.000) 5.226 5.917 ( 0.000 -0.666 0.000) 0.666 5.944 ( 0.000 -5.422 0.000) 5.422 5.947 ( 0.000 0.584 0.000) 0.584 5.953 ( 0.000 1.801 0.000) 1.801 5.987 ( 0.000 -4.158 0.000) 4.158 5.996 ( 0.000 -1.303 0.000) 1.303 6.027 ( 0.000 -3.570 0.000) 3.570 6.078 ( 0.000 0.227 0.000) 0.227 6.084 ( 0.000 1.107 0.000) 1.107 6.086 ( 0.000 2.852 0.000) 2.852 6.122 ( 0.000 0.954 0.000) 0.954 6.124 ( 0.000 -0.554 0.000) 0.554 6.170 ( 0.000 1.541 0.000) 1.541 6.246 ( 0.000 -1.672 0.000) 1.672 6.253 ( 0.000 0.821 0.000) 0.821 6.357 ( 0.000 -0.524 0.000) 0.524 6.366 ( 0.000 0.730 0.000) 0.730 6.499 ( 0.000 -1.033 0.000) 1.033 6.537 ( 0.000 -1.129 0.000) 1.129 6.549 ( 0.000 -2.144 0.000) 2.144 6.551 ( 0.000 -0.937 0.000) 0.937 6.616 ( 0.000 1.682 0.000) 1.682 6.635 ( 0.000 1.697 0.000) 1.697 6.742 ( 0.000 -0.160 0.000) 0.160 6.754 ( 0.000 0.408 0.000) 0.408 6.755 ( 0.000 2.768 0.000) 2.768 6.772 ( 0.000 -1.925 0.000) 1.925 6.777 ( 0.000 1.941 0.000) 1.941 6.786 ( 0.000 -1.526 0.000) 1.526 6.852 ( 0.000 0.834 0.000) 0.834 6.854 ( 0.000 0.189 0.000) 0.189 6.895 ( 0.000 -0.592 0.000) 0.592 6.917 ( 0.000 -6.674 0.000) 6.674 6.965 ( 0.000 -3.879 0.000) 3.879 6.974 ( 0.000 -1.601 0.000) 1.601 6.999 ( 0.000 -0.478 0.000) 0.478 7.062 ( 0.000 -2.850 0.000) 2.850 7.103 ( 0.000 -2.399 0.000) 2.399 7.108 ( 0.000 2.616 0.000) 2.616 7.152 ( 0.000 -2.975 0.000) 2.975 7.191 ( 0.000 1.767 0.000) 1.767 7.216 ( 0.000 1.578 0.000) 1.578 7.224 ( 0.000 -5.261 0.000) 5.261 7.239 ( 0.000 -3.587 0.000) 3.587 7.284 ( 0.000 2.132 0.000) 2.132 7.365 ( 0.000 -0.627 0.000) 0.627 7.388 ( 0.000 2.156 0.000) 2.156 7.391 ( 0.000 -5.339 0.000) 5.339 7.420 ( 0.000 2.767 0.000) 2.767 7.449 ( 0.000 1.546 0.000) 1.546 7.507 ( 0.000 -1.174 0.000) 1.174 7.534 ( 0.000 0.593 0.000) 0.593 7.552 ( 0.000 0.404 0.000) 0.404 7.567 ( 0.000 4.183 0.000) 4.183 7.622 ( 0.000 1.371 0.000) 1.371 7.655 ( 0.000 2.949 0.000) 2.949 7.691 ( 0.000 2.482 0.000) 2.482 7.703 ( 0.000 -1.084 0.000) 1.084 7.768 ( 0.000 1.506 0.000) 1.506 7.815 ( 0.000 0.990 0.000) 0.990 7.816 ( 0.000 -4.379 0.000) 4.379 7.845 ( 0.000 0.572 0.000) 0.572 7.951 ( 0.000 -1.652 0.000) 1.652 7.955 ( 0.000 0.624 0.000) 0.624 8.024 ( 0.000 1.225 0.000) 1.225 8.088 ( 0.000 -0.286 0.000) 0.286 8.092 ( 0.000 2.093 0.000) 2.093 8.237 ( 0.000 -3.140 0.000) 3.140 8.263 ( 0.000 -3.062 0.000) 3.062 8.597 ( 0.000 3.164 0.000) 3.164 8.642 ( 0.000 -0.153 0.000) 0.153 8.701 ( 0.000 5.839 0.000) 5.839 8.714 ( 0.000 6.195 0.000) 6.195 8.785 ( 0.000 0.787 0.000) 0.787 8.798 ( 0.000 -0.730 0.000) 0.730 8.859 ( 0.000 2.092 0.000) 2.092 8.900 ( 0.000 2.548 0.000) 2.548 9.001 ( 0.000 2.715 0.000) 2.715 9.030 ( 0.000 -1.257 0.000) 1.257 9.044 ( 0.000 0.521 0.000) 0.521 9.076 ( 0.000 2.211 0.000) 2.211 9.150 ( 0.000 3.172 0.000) 3.172 9.158 ( 0.000 -0.780 0.000) 0.780 9.193 ( 0.000 -0.350 0.000) 0.350 9.219 ( 0.000 -2.184 0.000) 2.184 9.413 ( 0.000 -3.123 0.000) 3.123 9.414 ( 0.000 -3.403 0.000) 3.403 9.430 ( 0.000 -3.188 0.000) 3.188 9.439 ( 0.000 -2.754 0.000) 2.754 ======================= Grid point 16 (12/28) ======================= q-point: ( 0.33 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -0.374 6.519 0.000) 6.530 1.787 ( -1.058 5.864 0.000) 5.959 1.817 ( 0.861 4.471 0.000) 4.553 1.832 ( -0.862 3.358 0.000) 3.467 1.910 ( -0.117 2.871 0.000) 2.873 1.914 ( -0.253 3.081 0.000) 3.091 1.980 ( 0.790 1.616 0.000) 1.799 1.986 ( 0.341 2.192 0.000) 2.219 2.001 ( 1.393 2.700 0.000) 3.038 2.040 ( -1.709 0.439 0.000) 1.765 2.062 ( -0.034 4.380 0.000) 4.380 2.074 ( -0.868 2.859 0.000) 2.988 2.117 ( 0.763 0.668 0.000) 1.014 2.121 ( 0.665 -1.201 0.000) 1.373 2.229 ( 2.019 -0.809 0.000) 2.175 2.244 ( 0.177 -0.754 0.000) 0.774 2.260 ( 0.661 -2.848 0.000) 2.924 2.265 ( 0.023 -1.698 0.000) 1.698 2.274 ( 0.165 -0.525 0.000) 0.551 2.277 ( 0.797 -1.745 0.000) 1.918 2.335 ( 2.635 5.531 0.000) 6.126 2.375 ( -2.346 5.736 0.000) 6.197 2.452 ( -0.494 6.668 0.000) 6.687 2.481 ( -3.585 6.586 0.000) 7.498 2.523 ( 0.519 2.131 0.000) 2.194 2.558 ( -2.182 -1.402 0.000) 2.593 2.569 ( 0.142 2.361 0.000) 2.365 2.605 ( -3.525 2.074 0.000) 4.090 2.690 ( 1.974 -1.160 0.000) 2.289 2.710 ( 1.245 -1.235 0.000) 1.754 2.742 ( 0.680 -0.481 0.000) 0.833 2.755 ( 2.702 -0.704 0.000) 2.792 2.767 ( -0.768 0.746 0.000) 1.071 2.794 ( 1.771 -1.968 0.000) 2.647 2.797 ( 3.367 -0.813 0.000) 3.464 2.837 ( -0.945 -1.638 0.000) 1.891 2.940 ( 5.600 -5.571 0.000) 7.899 2.951 ( -1.652 -3.927 0.000) 4.261 2.989 ( -0.799 -4.154 0.000) 4.230 2.990 ( -1.334 -0.765 0.000) 1.538 3.068 ( 2.979 -1.869 0.000) 3.517 3.107 ( -0.344 -7.844 0.000) 7.852 3.126 ( 1.573 -2.716 0.000) 3.138 3.160 ( -0.528 -8.007 0.000) 8.025 3.186 ( -1.998 -9.105 0.000) 9.321 3.213 ( -0.732 -8.684 0.000) 8.715 3.226 ( -3.437 -7.255 0.000) 8.028 3.249 ( -4.877 -9.474 0.000) 10.655 3.377 ( 2.141 5.078 0.000) 5.511 3.426 ( -2.845 5.519 0.000) 6.209 3.495 ( 0.748 -1.135 0.000) 1.360 3.536 ( -3.082 -0.524 0.000) 3.126 3.703 ( 4.192 5.484 0.000) 6.903 3.745 ( 0.347 2.592 0.000) 2.615 3.754 ( -1.593 5.803 0.000) 6.018 3.781 ( -1.896 4.020 0.000) 4.444 3.957 ( 1.395 6.302 0.000) 6.454 4.009 ( -3.971 6.327 0.000) 7.470 4.065 ( 1.521 2.703 0.000) 3.102 4.093 ( -1.178 4.481 0.000) 4.633 4.182 ( 1.118 8.197 0.000) 8.273 4.196 ( -0.656 8.028 0.000) 8.055 4.200 ( 2.823 5.858 0.000) 6.502 4.231 ( -0.056 4.406 0.000) 4.406 4.293 ( 1.921 3.490 0.000) 3.983 4.316 ( -0.014 1.146 0.000) 1.146 4.353 ( 0.857 -0.336 0.000) 0.921 4.370 ( -0.707 -1.072 0.000) 1.284 4.502 ( 3.013 11.997 0.000) 12.370 4.568 ( 1.653 13.109 0.000) 13.212 4.570 ( -2.305 11.747 0.000) 11.971 4.592 ( -1.357 11.667 0.000) 11.746 4.601 ( 3.041 13.115 0.000) 13.463 4.644 ( -0.564 13.118 0.000) 13.130 4.679 ( -0.291 13.676 0.000) 13.679 4.683 ( -0.234 12.988 0.000) 12.990 4.928 ( 1.862 1.834 0.000) 2.613 4.983 ( -2.935 1.442 0.000) 3.270 5.006 ( 1.367 -0.415 0.000) 1.429 5.048 ( -1.736 0.009 0.000) 1.736 5.120 ( -0.729 2.245 0.000) 2.361 5.126 ( -1.706 2.954 0.000) 3.411 5.184 ( 0.738 1.028 0.000) 1.265 5.194 ( -0.182 1.779 0.000) 1.788 5.590 ( 0.766 2.835 0.000) 2.937 5.613 ( -1.426 2.580 0.000) 2.947 5.757 ( 1.982 0.018 0.000) 1.982 5.784 ( -0.759 0.946 0.000) 1.213 5.804 ( 2.357 -2.856 0.000) 3.703 5.854 ( -1.643 -5.759 0.000) 5.989 5.904 ( 2.148 -3.595 0.000) 4.188 5.911 ( -0.278 -1.569 0.000) 1.593 5.920 ( -1.068 -1.279 0.000) 1.667 5.945 ( -0.554 -4.894 0.000) 4.925 5.970 ( -0.956 -3.352 0.000) 3.486 5.977 ( -0.992 -3.051 0.000) 3.208 6.001 ( 2.896 2.703 0.000) 3.961 6.037 ( 0.982 1.520 0.000) 1.809 6.053 ( -2.142 1.471 0.000) 2.599 6.065 ( -1.571 3.654 0.000) 3.978 6.131 ( 1.211 -0.348 0.000) 1.260 6.135 ( 3.374 -1.047 0.000) 3.533 6.139 ( 0.541 -0.224 0.000) 0.585 6.177 ( -0.191 1.184 0.000) 1.199 6.241 ( 0.845 -1.039 0.000) 1.340 6.290 ( -3.189 -1.103 0.000) 3.375 6.290 ( 2.339 -0.680 0.000) 2.436 6.361 ( -3.757 -0.360 0.000) 3.774 6.475 ( 1.027 -0.398 0.000) 1.101 6.508 ( -1.749 -0.601 0.000) 1.849 6.566 ( 0.587 -1.121 0.000) 1.265 6.571 ( 0.277 -1.632 0.000) 1.656 6.651 ( 3.145 1.458 0.000) 3.466 6.672 ( 3.491 1.843 0.000) 3.948 6.716 ( -2.470 0.808 0.000) 2.599 6.745 ( -2.093 2.879 0.000) 3.560 6.751 ( -0.254 -0.246 0.000) 0.353 6.755 ( -1.119 -0.170 0.000) 1.131 6.793 ( 0.851 -0.593 0.000) 1.037 6.813 ( 1.353 -3.027 0.000) 3.315 6.851 ( 1.346 1.538 0.000) 2.044 6.880 ( 1.932 1.020 0.000) 2.185 6.901 ( -0.338 -3.419 0.000) 3.436 6.904 ( -0.124 -2.604 0.000) 2.606 6.948 ( -0.779 -2.280 0.000) 2.409 6.972 ( -2.320 -1.422 0.000) 2.721 6.991 ( 0.563 -4.647 0.000) 4.681 7.006 ( -3.169 -3.380 0.000) 4.633 7.094 ( -0.474 1.375 0.000) 1.454 7.094 ( -0.776 -1.129 0.000) 1.370 7.137 ( -1.082 -1.686 0.000) 2.003 7.145 ( -2.882 -1.163 0.000) 3.108 7.200 ( 0.101 -0.083 0.000) 0.131 7.215 ( -0.708 -2.196 0.000) 2.308 7.253 ( 0.748 -2.386 0.000) 2.501 7.268 ( -1.051 -1.833 0.000) 2.113 7.359 ( 0.753 1.216 0.000) 1.431 7.378 ( -1.012 2.613 0.000) 2.802 7.446 ( 2.366 -2.518 0.000) 3.455 7.462 ( 1.846 -0.168 0.000) 1.854 7.464 ( 1.886 3.261 0.000) 3.767 7.514 ( -1.772 1.696 0.000) 2.453 7.519 ( 1.479 -0.510 0.000) 1.565 7.561 ( -0.189 2.468 0.000) 2.475 7.572 ( 1.298 2.379 0.000) 2.711 7.593 ( -2.746 1.268 0.000) 3.025 7.666 ( -1.371 0.719 0.000) 1.548 7.679 ( -2.152 -1.313 0.000) 2.521 7.702 ( 5.594 1.844 0.000) 5.890 7.799 ( -0.834 0.181 0.000) 0.854 7.804 ( -1.413 0.137 0.000) 1.419 7.813 ( -0.346 -3.095 0.000) 3.114 7.883 ( 4.655 1.626 0.000) 4.930 7.948 ( -1.119 1.035 0.000) 1.524 7.998 ( 0.956 0.949 0.000) 1.347 8.043 ( -3.691 1.994 0.000) 4.195 8.049 ( 5.630 -0.499 0.000) 5.652 8.121 ( 1.796 0.008 0.000) 1.796 8.215 ( -3.880 -3.649 0.000) 5.327 8.216 ( -2.048 -3.117 0.000) 3.730 8.613 ( 1.820 3.548 0.000) 3.987 8.658 ( 1.027 1.266 0.000) 1.630 8.667 ( -3.203 4.447 0.000) 5.481 8.679 ( -1.245 3.778 0.000) 3.978 8.807 ( 2.549 2.246 0.000) 3.398 8.849 ( -1.196 2.280 0.000) 2.574 8.868 ( 3.672 0.220 0.000) 3.679 8.908 ( 0.308 0.649 0.000) 0.718 8.974 ( -1.449 3.161 0.000) 3.478 8.995 ( -2.511 0.872 0.000) 2.658 9.059 ( 1.147 -1.644 0.000) 2.005 9.081 ( -0.272 -0.054 0.000) 0.277 9.130 ( -0.916 4.165 0.000) 4.264 9.131 ( -1.339 1.868 0.000) 2.298 9.213 ( 1.078 -1.064 0.000) 1.515 9.225 ( -0.001 -1.935 0.000) 1.935 9.415 ( 0.169 -3.021 0.000) 3.026 9.416 ( 0.111 -3.149 0.000) 3.151 9.436 ( 0.432 -3.158 0.000) 3.187 9.441 ( 0.023 -2.932 0.000) 2.932 ======================= Grid point 18 (13/28) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 0.000 0.911 0.000) 0.911 1.872 ( 0.000 1.422 0.000) 1.422 1.883 ( 0.000 2.885 0.000) 2.885 1.886 ( 0.000 2.721 0.000) 2.721 1.951 ( 0.000 1.825 0.000) 1.825 1.953 ( 0.000 2.029 0.000) 2.029 1.980 ( 0.000 -0.757 0.000) 0.757 1.992 ( 0.000 -1.099 0.000) 1.099 2.039 ( 0.000 -1.096 0.000) 1.096 2.040 ( 0.000 1.877 0.000) 1.877 2.044 ( 0.000 -0.555 0.000) 0.555 2.091 ( 0.000 -2.652 0.000) 2.652 2.149 ( 0.000 -1.593 0.000) 1.593 2.149 ( 0.000 0.987 0.000) 0.987 2.182 ( 0.000 3.329 0.000) 3.329 2.214 ( 0.000 -0.249 0.000) 0.249 2.215 ( 0.000 -2.108 0.000) 2.108 2.217 ( 0.000 -2.364 0.000) 2.364 2.225 ( 0.000 -1.253 0.000) 1.253 2.256 ( 0.000 -1.983 0.000) 1.983 2.465 ( 0.000 7.588 0.000) 7.588 2.491 ( 0.000 6.053 0.000) 6.053 2.527 ( 0.000 -1.442 0.000) 1.442 2.573 ( 0.000 0.434 0.000) 0.434 2.583 ( 0.000 4.917 0.000) 4.917 2.591 ( 0.000 0.635 0.000) 0.635 2.641 ( 0.000 -0.569 0.000) 0.569 2.650 ( 0.000 -0.279 0.000) 0.279 2.666 ( 0.000 3.167 0.000) 3.167 2.678 ( 0.000 1.381 0.000) 1.381 2.684 ( 0.000 -1.777 0.000) 1.777 2.704 ( 0.000 -4.446 0.000) 4.446 2.753 ( 0.000 -0.953 0.000) 0.953 2.764 ( 0.000 2.107 0.000) 2.107 2.784 ( 0.000 -3.803 0.000) 3.803 2.800 ( 0.000 2.660 0.000) 2.660 2.822 ( 0.000 -0.267 0.000) 0.267 2.880 ( 0.000 -1.509 0.000) 1.509 2.885 ( 0.000 -4.600 0.000) 4.600 2.920 ( 0.000 -4.639 0.000) 4.639 3.045 ( 0.000 -0.512 0.000) 0.512 3.051 ( 0.000 -4.367 0.000) 4.367 3.058 ( 0.000 -0.014 0.000) 0.014 3.072 ( 0.000 -1.541 0.000) 1.541 3.075 ( 0.000 -0.684 0.000) 0.684 3.103 ( 0.000 -3.619 0.000) 3.619 3.126 ( 0.000 -6.636 0.000) 6.636 3.136 ( 0.000 -6.230 0.000) 6.230 3.440 ( 0.000 2.778 0.000) 2.778 3.472 ( 0.000 -0.695 0.000) 0.695 3.557 ( 0.000 2.503 0.000) 2.503 3.576 ( 0.000 0.328 0.000) 0.328 3.731 ( 0.000 2.585 0.000) 2.585 3.757 ( 0.000 -0.253 0.000) 0.253 3.855 ( 0.000 1.874 0.000) 1.874 3.859 ( 0.000 1.600 0.000) 1.600 4.040 ( 0.000 3.291 0.000) 3.291 4.074 ( 0.000 -0.184 0.000) 0.184 4.176 ( 0.000 1.937 0.000) 1.937 4.181 ( 0.000 1.389 0.000) 1.389 4.230 ( 0.000 2.565 0.000) 2.565 4.234 ( 0.000 0.844 0.000) 0.844 4.235 ( 0.000 1.686 0.000) 1.686 4.247 ( 0.000 -0.341 0.000) 0.341 4.344 ( 0.000 1.557 0.000) 1.557 4.362 ( 0.000 -0.492 0.000) 0.492 4.388 ( 0.000 3.215 0.000) 3.215 4.392 ( 0.000 2.403 0.000) 2.403 4.639 ( 0.000 5.640 0.000) 5.640 4.680 ( 0.000 1.511 0.000) 1.511 4.735 ( 0.000 4.739 0.000) 4.739 4.758 ( 0.000 2.695 0.000) 2.695 4.759 ( 0.000 7.342 0.000) 7.342 4.816 ( 0.000 5.304 0.000) 5.304 4.820 ( 0.000 1.602 0.000) 1.602 4.846 ( 0.000 2.903 0.000) 2.903 4.969 ( 0.000 2.414 0.000) 2.414 4.988 ( 0.000 -0.139 0.000) 0.139 5.041 ( 0.000 1.446 0.000) 1.446 5.064 ( 0.000 -0.378 0.000) 0.378 5.175 ( 0.000 1.234 0.000) 1.234 5.183 ( 0.000 0.271 0.000) 0.271 5.213 ( 0.000 1.916 0.000) 1.916 5.228 ( 0.000 0.560 0.000) 0.560 5.677 ( 0.000 5.625 0.000) 5.625 5.706 ( 0.000 -0.515 0.000) 0.515 5.715 ( 0.000 4.527 0.000) 4.527 5.726 ( 0.000 -1.689 0.000) 1.689 5.757 ( 0.000 -3.909 0.000) 3.909 5.785 ( 0.000 -2.192 0.000) 2.192 5.815 ( 0.000 -1.697 0.000) 1.697 5.831 ( 0.000 -6.149 0.000) 6.149 5.903 ( 0.000 -1.080 0.000) 1.080 5.920 ( 0.000 0.352 0.000) 0.352 5.930 ( 0.000 -1.226 0.000) 1.226 5.939 ( 0.000 -2.790 0.000) 2.790 6.007 ( 0.000 1.378 0.000) 1.378 6.016 ( 0.000 0.406 0.000) 0.406 6.094 ( 0.000 0.968 0.000) 0.968 6.100 ( 0.000 0.531 0.000) 0.531 6.107 ( 0.000 -0.066 0.000) 0.066 6.110 ( 0.000 -0.760 0.000) 0.760 6.169 ( 0.000 2.510 0.000) 2.510 6.191 ( 0.000 0.249 0.000) 0.249 6.236 ( 0.000 0.414 0.000) 0.414 6.251 ( 0.000 -0.783 0.000) 0.783 6.360 ( 0.000 0.863 0.000) 0.863 6.374 ( 0.000 -0.100 0.000) 0.100 6.477 ( 0.000 -0.617 0.000) 0.617 6.497 ( 0.000 -2.504 0.000) 2.504 6.522 ( 0.000 -0.153 0.000) 0.153 6.531 ( 0.000 -0.924 0.000) 0.924 6.639 ( 0.000 0.776 0.000) 0.776 6.648 ( 0.000 -0.111 0.000) 0.111 6.733 ( 0.000 -0.333 0.000) 0.333 6.740 ( 0.000 -1.160 0.000) 1.160 6.751 ( 0.000 -0.096 0.000) 0.096 6.760 ( 0.000 -0.020 0.000) 0.020 6.803 ( 0.000 0.770 0.000) 0.770 6.806 ( 0.000 0.552 0.000) 0.552 6.815 ( 0.000 -2.499 0.000) 2.499 6.827 ( 0.000 -2.260 0.000) 2.260 6.873 ( 0.000 1.809 0.000) 1.809 6.900 ( 0.000 -0.026 0.000) 0.026 6.939 ( 0.000 0.488 0.000) 0.488 6.953 ( 0.000 -0.780 0.000) 0.780 6.981 ( 0.000 -0.367 0.000) 0.367 7.007 ( 0.000 -2.484 0.000) 2.484 7.076 ( 0.000 -0.316 0.000) 0.316 7.093 ( 0.000 -2.081 0.000) 2.081 7.137 ( 0.000 0.146 0.000) 0.146 7.150 ( 0.000 -2.002 0.000) 2.002 7.201 ( 0.000 0.195 0.000) 0.195 7.210 ( 0.000 0.034 0.000) 0.034 7.259 ( 0.000 1.814 0.000) 1.814 7.287 ( 0.000 -1.324 0.000) 1.324 7.354 ( 0.000 0.373 0.000) 0.373 7.358 ( 0.000 -0.053 0.000) 0.053 7.427 ( 0.000 1.691 0.000) 1.691 7.448 ( 0.000 -0.064 0.000) 0.064 7.474 ( 0.000 0.921 0.000) 0.921 7.488 ( 0.000 -0.767 0.000) 0.767 7.535 ( 0.000 -0.388 0.000) 0.388 7.538 ( 0.000 -0.855 0.000) 0.855 7.644 ( 0.000 2.729 0.000) 2.729 7.654 ( 0.000 1.355 0.000) 1.355 7.700 ( 0.000 1.321 0.000) 1.321 7.704 ( 0.000 0.585 0.000) 0.585 7.720 ( 0.000 0.874 0.000) 0.874 7.750 ( 0.000 -2.528 0.000) 2.528 7.800 ( 0.000 1.552 0.000) 1.552 7.822 ( 0.000 -0.515 0.000) 0.515 7.876 ( 0.000 2.226 0.000) 2.226 7.918 ( 0.000 -1.920 0.000) 1.920 7.998 ( 0.000 3.288 0.000) 3.288 8.060 ( 0.000 -2.564 0.000) 2.564 8.074 ( 0.000 3.761 0.000) 3.761 8.137 ( 0.000 2.482 0.000) 2.482 8.159 ( 0.000 -4.572 0.000) 4.572 8.194 ( 0.000 -3.460 0.000) 3.460 8.641 ( 0.000 1.237 0.000) 1.237 8.648 ( 0.000 0.283 0.000) 0.283 8.786 ( 0.000 2.002 0.000) 2.002 8.790 ( 0.000 0.887 0.000) 0.887 8.795 ( 0.000 0.758 0.000) 0.758 8.800 ( 0.000 1.214 0.000) 1.214 8.898 ( 0.000 1.714 0.000) 1.714 8.918 ( 0.000 -0.262 0.000) 0.262 9.028 ( 0.000 0.552 0.000) 0.552 9.040 ( 0.000 -0.561 0.000) 0.561 9.054 ( 0.000 2.178 0.000) 2.178 9.084 ( 0.000 -0.909 0.000) 0.909 9.181 ( 0.000 1.869 0.000) 1.869 9.199 ( 0.000 1.538 0.000) 1.538 9.201 ( 0.000 -0.357 0.000) 0.357 9.206 ( 0.000 0.706 0.000) 0.706 9.377 ( 0.000 -0.579 0.000) 0.579 9.382 ( 0.000 -0.193 0.000) 0.193 9.386 ( 0.000 -1.378 0.000) 1.378 9.398 ( 0.000 -1.566 0.000) 1.566 ======================= Grid point 19 (14/28) ======================= q-point: ( 0.33 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( -0.041 2.243 0.000) 2.243 1.872 ( -0.722 3.004 0.000) 3.089 1.877 ( 0.140 0.966 0.000) 0.976 1.882 ( -0.379 1.906 0.000) 1.943 1.955 ( 0.168 1.966 0.000) 1.973 1.955 ( 0.158 2.000 0.000) 2.006 1.986 ( 0.455 -0.921 0.000) 1.027 1.993 ( -0.078 -0.924 0.000) 0.928 2.039 ( 0.134 -0.058 0.000) 0.146 2.042 ( -0.006 1.096 0.000) 1.096 2.053 ( 0.777 -1.624 0.000) 1.800 2.076 ( -1.294 -2.057 0.000) 2.430 2.140 ( 0.412 1.234 0.000) 1.301 2.163 ( -1.429 2.597 0.000) 2.964 2.167 ( 1.021 -2.287 0.000) 2.504 2.192 ( -1.297 -2.108 0.000) 2.475 2.219 ( 0.500 -1.000 0.000) 1.118 2.226 ( 0.042 -0.688 0.000) 0.689 2.243 ( 1.058 -1.930 0.000) 2.201 2.256 ( -0.212 -2.148 0.000) 2.158 2.477 ( 0.972 6.342 0.000) 6.416 2.492 ( -0.257 6.010 0.000) 6.016 2.533 ( 0.998 0.872 0.000) 1.325 2.567 ( -1.632 1.470 0.000) 2.196 2.584 ( 1.313 4.315 0.000) 4.510 2.608 ( 1.142 0.661 0.000) 1.320 2.624 ( -2.356 1.677 0.000) 2.892 2.626 ( -0.673 1.877 0.000) 1.994 2.682 ( 2.166 0.994 0.000) 2.383 2.697 ( 1.047 -0.027 0.000) 1.047 2.710 ( 2.466 -1.735 0.000) 3.015 2.749 ( -0.949 -0.564 0.000) 1.104 2.756 ( 0.884 -0.433 0.000) 0.985 2.759 ( 0.460 -1.267 0.000) 1.348 2.779 ( -0.253 -2.934 0.000) 2.945 2.795 ( -1.316 -1.034 0.000) 1.674 2.855 ( 3.531 -0.945 0.000) 3.655 2.886 ( 0.630 -1.411 0.000) 1.545 2.927 ( 2.962 -5.657 0.000) 6.385 2.927 ( 1.548 -4.124 0.000) 4.405 2.999 ( -3.235 -0.123 0.000) 3.238 3.032 ( -2.457 -2.386 0.000) 3.425 3.053 ( -0.835 -4.998 0.000) 5.067 3.061 ( 0.757 0.288 0.000) 0.810 3.068 ( -2.673 -3.957 0.000) 4.775 3.085 ( -0.481 -1.811 0.000) 1.874 3.099 ( -1.059 -3.539 0.000) 3.694 3.116 ( -1.715 -4.834 0.000) 5.129 3.453 ( 1.663 2.720 0.000) 3.188 3.485 ( 1.358 -0.701 0.000) 1.529 3.507 ( -3.302 2.720 0.000) 4.278 3.535 ( -3.214 -0.343 0.000) 3.232 3.775 ( 3.329 1.827 0.000) 3.797 3.782 ( 2.049 0.915 0.000) 2.245 3.829 ( -2.221 2.116 0.000) 3.067 3.838 ( -2.289 1.251 0.000) 2.608 4.046 ( 1.126 3.022 0.000) 3.225 4.081 ( 1.163 -0.616 0.000) 1.317 4.096 ( -3.808 2.879 0.000) 4.774 4.126 ( -3.113 -0.185 0.000) 3.119 4.264 ( 2.087 1.019 0.000) 2.323 4.273 ( 1.695 0.333 0.000) 1.728 4.283 ( 1.487 1.921 0.000) 2.430 4.284 ( 1.253 1.947 0.000) 2.315 4.343 ( 0.824 1.807 0.000) 1.986 4.360 ( 0.448 -0.040 0.000) 0.450 4.375 ( -1.320 2.894 0.000) 3.181 4.383 ( -1.052 1.924 0.000) 2.193 4.680 ( 3.121 5.560 0.000) 6.376 4.711 ( 1.931 2.498 0.000) 3.157 4.731 ( -1.030 4.608 0.000) 4.722 4.743 ( -1.441 3.597 0.000) 3.875 4.802 ( 3.153 6.562 0.000) 7.280 4.821 ( 0.616 5.307 0.000) 5.342 4.843 ( 1.280 3.030 0.000) 3.290 4.848 ( 0.254 3.286 0.000) 3.296 4.967 ( 0.494 1.739 0.000) 1.808 4.990 ( 0.959 -0.965 0.000) 1.361 5.010 ( -2.763 1.633 0.000) 3.210 5.039 ( -2.568 -0.955 0.000) 2.740 5.165 ( -0.165 2.132 0.000) 2.138 5.182 ( -1.883 2.486 0.000) 3.118 5.192 ( 0.551 -0.484 0.000) 0.733 5.211 ( -1.256 -0.277 0.000) 1.286 5.669 ( -0.364 4.326 0.000) 4.341 5.675 ( -1.019 2.871 0.000) 3.046 5.726 ( 0.221 -3.288 0.000) 3.295 5.739 ( -1.121 -3.974 0.000) 4.129 5.764 ( 2.229 1.678 0.000) 2.790 5.786 ( -0.020 -0.300 0.000) 0.300 5.837 ( 1.365 -3.475 0.000) 3.734 5.844 ( 0.778 -5.112 0.000) 5.171 5.909 ( 0.124 -0.480 0.000) 0.496 5.914 ( -0.245 -0.131 0.000) 0.278 5.917 ( -0.933 -0.818 0.000) 1.241 5.925 ( -1.205 -1.003 0.000) 1.568 6.048 ( 2.709 1.636 0.000) 3.165 6.062 ( 3.362 0.341 0.000) 3.379 6.085 ( -1.164 1.382 0.000) 1.807 6.102 ( -0.722 -0.064 0.000) 0.725 6.120 ( 1.862 -0.405 0.000) 1.906 6.122 ( 2.407 -0.310 0.000) 2.427 6.156 ( -1.477 1.836 0.000) 2.357 6.184 ( -1.452 -0.635 0.000) 1.585 6.243 ( 0.977 1.007 0.000) 1.403 6.270 ( 1.866 -1.430 0.000) 2.351 6.293 ( -3.969 1.528 0.000) 4.252 6.335 ( -4.076 -2.178 0.000) 4.622 6.483 ( 1.256 1.260 0.000) 1.779 6.507 ( -1.067 0.661 0.000) 1.255 6.523 ( 1.016 -2.676 0.000) 2.862 6.533 ( -0.097 -1.809 0.000) 1.812 6.676 ( 2.654 0.905 0.000) 2.804 6.689 ( 3.886 -0.240 0.000) 3.893 6.721 ( -1.272 0.130 0.000) 1.279 6.733 ( -0.600 -1.164 0.000) 1.309 6.750 ( 0.254 0.802 0.000) 0.841 6.776 ( 1.036 -1.272 0.000) 1.641 6.786 ( -1.765 1.276 0.000) 2.178 6.803 ( -1.218 0.181 0.000) 1.231 6.827 ( 1.587 -1.185 0.000) 1.981 6.851 ( 2.643 -2.604 0.000) 3.710 6.868 ( -1.267 0.918 0.000) 1.565 6.908 ( 0.790 -0.380 0.000) 0.877 6.932 ( -0.727 0.670 0.000) 0.989 6.936 ( -3.400 -1.816 0.000) 3.855 6.948 ( -0.878 -0.860 0.000) 1.229 6.949 ( -3.526 -1.401 0.000) 3.794 7.082 ( 0.649 -0.140 0.000) 0.664 7.095 ( 0.323 -1.627 0.000) 1.658 7.104 ( -1.532 -0.077 0.000) 1.534 7.113 ( -2.031 -1.299 0.000) 2.410 7.206 ( 0.118 0.680 0.000) 0.690 7.219 ( -1.774 1.149 0.000) 2.113 7.222 ( 0.341 -0.966 0.000) 1.024 7.238 ( -1.844 -1.029 0.000) 2.112 7.382 ( 1.619 1.212 0.000) 2.022 7.409 ( 2.491 -1.533 0.000) 2.925 7.414 ( -1.438 1.569 0.000) 2.128 7.446 ( -1.085 -1.543 0.000) 1.887 7.514 ( 2.997 1.616 0.000) 3.405 7.525 ( 4.058 0.357 0.000) 4.074 7.540 ( 0.292 1.398 0.000) 1.429 7.571 ( 2.049 -1.354 0.000) 2.456 7.616 ( -0.715 2.122 0.000) 2.240 7.632 ( -4.153 2.333 0.000) 4.763 7.654 ( -1.995 -1.593 0.000) 2.553 7.661 ( -2.760 -0.733 0.000) 2.856 7.748 ( 3.655 2.279 0.000) 4.307 7.779 ( 1.881 -1.128 0.000) 2.193 7.811 ( -0.849 0.736 0.000) 1.123 7.816 ( -2.163 0.335 0.000) 2.188 7.935 ( 5.491 3.337 0.000) 6.426 7.994 ( 6.141 -2.168 0.000) 6.512 8.002 ( -0.179 4.156 0.000) 4.160 8.065 ( -0.125 2.895 0.000) 2.897 8.080 ( -1.952 -0.676 0.000) 2.065 8.097 ( 0.273 -0.565 0.000) 0.628 8.140 ( -4.594 -3.336 0.000) 5.677 8.140 ( -2.221 -4.172 0.000) 4.727 8.663 ( 2.235 1.607 0.000) 2.753 8.676 ( 2.190 0.267 0.000) 2.206 8.722 ( -3.352 1.405 0.000) 3.634 8.727 ( -2.719 1.018 0.000) 2.904 8.853 ( 2.747 2.021 0.000) 3.410 8.873 ( 3.100 -0.102 0.000) 3.102 8.890 ( -0.911 1.774 0.000) 1.994 8.912 ( -0.788 -0.386 0.000) 0.877 9.016 ( -0.651 1.110 0.000) 1.287 9.028 ( -1.721 2.131 0.000) 2.739 9.036 ( 0.198 -0.962 0.000) 0.982 9.060 ( -1.837 -1.319 0.000) 2.261 9.187 ( 0.481 2.331 0.000) 2.380 9.195 ( -0.270 2.138 0.000) 2.155 9.210 ( 0.424 -0.339 0.000) 0.543 9.212 ( 0.225 0.103 0.000) 0.248 9.382 ( 0.343 -0.448 0.000) 0.564 9.385 ( 0.107 -0.265 0.000) 0.285 9.393 ( 0.486 -1.414 0.000) 1.495 9.399 ( -0.031 -1.504 0.000) 1.504 ======================= Grid point 39 (15/28) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 0.000 0.000 -23.351) 23.351 0.587 ( 0.000 0.000 23.351) 23.351 0.627 ( 0.000 0.000 -25.101) 25.101 0.627 ( 0.000 0.000 25.101) 25.101 1.025 ( 0.000 0.000 -38.985) 38.985 1.025 ( 0.000 0.000 38.985) 38.985 1.253 ( 0.000 0.000 -3.838) 3.838 1.253 ( 0.000 0.000 3.838) 3.838 1.351 ( 0.000 0.000 -3.661) 3.661 1.351 ( 0.000 0.000 3.661) 3.661 1.516 ( 0.000 0.000 -2.055) 2.055 1.516 ( 0.000 0.000 2.055) 2.055 1.552 ( 0.000 0.000 -3.070) 3.070 1.552 ( 0.000 0.000 3.070) 3.070 1.590 ( 0.000 0.000 -10.646) 10.646 1.590 ( 0.000 0.000 10.646) 10.646 1.669 ( 0.000 0.000 -2.473) 2.473 1.669 ( 0.000 0.000 2.473) 2.473 1.850 ( 0.000 0.000 -9.774) 9.774 1.850 ( 0.000 0.000 9.774) 9.774 1.937 ( 0.000 0.000 -2.960) 2.960 1.937 ( 0.000 0.000 2.960) 2.960 2.003 ( 0.000 0.000 -9.596) 9.596 2.003 ( 0.000 0.000 9.596) 9.596 2.008 ( 0.000 0.000 -1.312) 1.312 2.008 ( 0.000 0.000 1.312) 1.312 2.096 ( 0.000 0.000 -1.605) 1.605 2.096 ( 0.000 0.000 1.605) 1.605 2.189 ( 0.000 0.000 -1.150) 1.150 2.189 ( 0.000 0.000 1.150) 1.150 2.209 ( 0.000 0.000 -3.537) 3.537 2.209 ( 0.000 0.000 3.537) 3.537 2.243 ( 0.000 0.000 -3.384) 3.384 2.243 ( 0.000 0.000 3.384) 3.384 2.269 ( 0.000 0.000 -3.429) 3.429 2.269 ( 0.000 0.000 3.429) 3.429 2.314 ( 0.000 0.000 -4.815) 4.815 2.314 ( 0.000 0.000 4.815) 4.815 2.459 ( 0.000 0.000 -1.164) 1.164 2.459 ( 0.000 0.000 1.164) 1.164 2.700 ( 0.000 0.000 -1.320) 1.320 2.700 ( 0.000 0.000 1.320) 1.320 2.714 ( 0.000 0.000 -0.977) 0.977 2.714 ( 0.000 0.000 0.977) 0.977 2.812 ( 0.000 0.000 -10.143) 10.143 2.812 ( 0.000 0.000 10.143) 10.143 2.841 ( 0.000 0.000 -0.781) 0.781 2.841 ( 0.000 0.000 0.781) 0.781 2.902 ( 0.000 0.000 -0.824) 0.824 2.902 ( 0.000 0.000 0.824) 0.824 3.000 ( 0.000 0.000 -19.777) 19.777 3.000 ( 0.000 0.000 19.777) 19.777 3.114 ( 0.000 0.000 -5.343) 5.343 3.114 ( 0.000 0.000 5.343) 5.343 3.357 ( 0.000 0.000 -13.335) 13.335 3.357 ( 0.000 0.000 13.335) 13.335 3.483 ( 0.000 0.000 -3.718) 3.718 3.483 ( 0.000 0.000 3.718) 3.718 3.707 ( 0.000 0.000 -3.306) 3.306 3.707 ( 0.000 0.000 3.306) 3.306 3.761 ( 0.000 0.000 -1.476) 1.476 3.761 ( 0.000 0.000 1.476) 1.476 3.893 ( 0.000 0.000 -1.360) 1.360 3.893 ( 0.000 0.000 1.360) 1.360 4.154 ( 0.000 0.000 -6.482) 6.482 4.154 ( 0.000 0.000 6.482) 6.482 4.273 ( 0.000 0.000 -5.075) 5.075 4.273 ( 0.000 0.000 5.075) 5.075 4.429 ( 0.000 0.000 -2.876) 2.876 4.429 ( 0.000 0.000 2.876) 2.876 4.595 ( 0.000 0.000 -0.682) 0.682 4.595 ( 0.000 0.000 0.682) 0.682 4.687 ( 0.000 0.000 -0.461) 0.461 4.687 ( 0.000 0.000 0.461) 0.461 4.776 ( 0.000 0.000 -1.999) 1.999 4.776 ( 0.000 0.000 1.999) 1.999 4.923 ( 0.000 0.000 -2.558) 2.558 4.923 ( 0.000 0.000 2.558) 2.558 5.083 ( 0.000 0.000 -0.662) 0.662 5.083 ( 0.000 0.000 0.662) 0.662 5.192 ( 0.000 0.000 -0.978) 0.978 5.192 ( 0.000 0.000 0.978) 0.978 5.249 ( 0.000 0.000 -0.225) 0.225 5.249 ( 0.000 0.000 0.225) 0.225 5.349 ( 0.000 0.000 -0.630) 0.630 5.349 ( 0.000 0.000 0.630) 0.630 5.373 ( 0.000 0.000 -5.109) 5.109 5.373 ( 0.000 0.000 5.109) 5.109 5.540 ( 0.000 0.000 -0.328) 0.328 5.540 ( 0.000 0.000 0.328) 0.328 5.628 ( 0.000 0.000 -1.937) 1.937 5.628 ( 0.000 0.000 1.937) 1.937 5.777 ( 0.000 0.000 -10.075) 10.075 5.777 ( 0.000 0.000 10.075) 10.075 5.823 ( 0.000 0.000 -0.187) 0.187 5.823 ( 0.000 0.000 0.187) 0.187 5.850 ( 0.000 0.000 -0.857) 0.857 5.850 ( 0.000 0.000 0.857) 0.857 5.967 ( 0.000 0.000 -1.634) 1.634 5.967 ( 0.000 0.000 1.634) 1.634 6.005 ( 0.000 0.000 -0.569) 0.569 6.005 ( 0.000 0.000 0.569) 0.569 6.124 ( 0.000 0.000 -4.924) 4.924 6.124 ( 0.000 0.000 4.924) 4.924 6.148 ( 0.000 0.000 -2.106) 2.106 6.148 ( 0.000 0.000 2.106) 2.106 6.245 ( 0.000 0.000 -2.565) 2.565 6.245 ( 0.000 0.000 2.565) 2.565 6.310 ( 0.000 0.000 -9.041) 9.041 6.310 ( 0.000 0.000 9.041) 9.041 6.325 ( 0.000 0.000 -3.144) 3.144 6.325 ( 0.000 0.000 3.144) 3.144 6.419 ( 0.000 0.000 -5.491) 5.491 6.419 ( 0.000 0.000 5.491) 5.491 6.461 ( 0.000 0.000 -0.048) 0.048 6.461 ( 0.000 0.000 0.048) 0.048 6.530 ( 0.000 0.000 -0.510) 0.510 6.530 ( 0.000 0.000 0.510) 0.510 6.627 ( 0.000 0.000 -0.124) 0.124 6.627 ( 0.000 0.000 0.124) 0.124 6.701 ( 0.000 0.000 -2.660) 2.660 6.701 ( 0.000 0.000 2.660) 2.660 6.815 ( 0.000 0.000 -1.442) 1.442 6.815 ( 0.000 0.000 1.442) 1.442 6.855 ( 0.000 0.000 -0.413) 0.413 6.855 ( 0.000 0.000 0.413) 0.413 6.893 ( 0.000 0.000 -0.697) 0.697 6.893 ( 0.000 0.000 0.697) 0.697 6.992 ( 0.000 0.000 -6.145) 6.145 6.992 ( 0.000 0.000 6.145) 6.145 7.043 ( 0.000 0.000 -3.559) 3.559 7.043 ( 0.000 0.000 3.559) 3.559 7.207 ( 0.000 0.000 -0.882) 0.882 7.207 ( 0.000 0.000 0.882) 0.882 7.213 ( 0.000 0.000 -0.568) 0.568 7.213 ( 0.000 0.000 0.568) 0.568 7.301 ( 0.000 0.000 -0.884) 0.884 7.301 ( 0.000 0.000 0.884) 0.884 7.441 ( 0.000 0.000 -0.161) 0.161 7.441 ( 0.000 0.000 0.161) 0.161 7.467 ( 0.000 0.000 -2.651) 2.651 7.467 ( 0.000 0.000 2.651) 2.651 7.585 ( 0.000 0.000 -0.091) 0.091 7.585 ( 0.000 0.000 0.091) 0.091 7.675 ( 0.000 0.000 -3.939) 3.939 7.675 ( 0.000 0.000 3.939) 3.939 7.809 ( 0.000 0.000 -2.258) 2.258 7.809 ( 0.000 0.000 2.258) 2.258 7.979 ( 0.000 0.000 -0.031) 0.031 7.979 ( 0.000 0.000 0.031) 0.031 8.029 ( 0.000 0.000 -0.000) 0.000 8.029 ( 0.000 0.000 0.000) 0.000 8.088 ( 0.000 0.000 -0.301) 0.301 8.088 ( 0.000 0.000 0.301) 0.301 8.115 ( 0.000 0.000 -7.624) 7.624 8.115 ( 0.000 0.000 7.624) 7.624 8.261 ( 0.000 0.000 -1.274) 1.274 8.261 ( 0.000 0.000 1.274) 1.274 8.448 ( 0.000 0.000 -0.630) 0.630 8.448 ( 0.000 0.000 0.630) 0.630 8.492 ( 0.000 0.000 -2.549) 2.549 8.492 ( 0.000 0.000 2.549) 2.549 8.679 ( 0.000 0.000 -10.177) 10.177 8.679 ( 0.000 0.000 10.177) 10.177 8.969 ( 0.000 0.000 -0.953) 0.953 8.969 ( 0.000 0.000 0.953) 0.953 9.234 ( 0.000 0.000 -0.269) 0.269 9.234 ( 0.000 0.000 0.269) 0.269 9.249 ( 0.000 0.000 -0.905) 0.905 9.249 ( 0.000 0.000 0.905) 0.905 9.336 ( 0.000 0.000 -0.389) 0.389 9.336 ( 0.000 0.000 0.389) 0.389 9.718 ( 0.000 0.000 -3.801) 3.801 9.718 ( 0.000 0.000 3.801) 3.801 9.873 ( 0.000 0.000 -0.480) 0.480 9.873 ( 0.000 0.000 0.480) 0.480 9.934 ( 0.000 0.000 -3.359) 3.359 9.934 ( 0.000 0.000 3.359) 3.359 10.187 ( 0.000 0.000 -1.015) 1.015 10.187 ( 0.000 0.000 1.015) 1.015 ======================= Grid point 41 (16/28) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 11.429 0.000 -17.596) 20.982 0.700 ( 11.429 0.000 17.596) 20.982 0.802 ( 14.708 0.000 -18.041) 23.276 0.802 ( 14.708 0.000 18.041) 23.276 1.003 ( -15.712 0.000 -4.590) 16.368 1.003 ( -15.712 0.000 4.590) 16.368 1.141 ( -16.071 0.000 -9.258) 18.547 1.141 ( -16.071 0.000 9.258) 18.547 1.389 ( 24.971 0.000 -20.513) 32.316 1.389 ( 24.971 0.000 20.513) 32.316 1.521 ( -0.400 0.000 -3.955) 3.975 1.521 ( -0.400 0.000 3.955) 3.975 1.536 ( 2.148 0.000 -8.861) 9.118 1.536 ( 2.148 0.000 8.861) 9.118 1.739 ( 7.541 0.000 -6.871) 10.202 1.739 ( 7.541 0.000 6.871) 10.202 1.800 ( 5.373 0.000 -2.969) 6.138 1.800 ( 5.373 0.000 2.969) 6.138 1.861 ( 3.665 0.000 -5.268) 6.417 1.861 ( 3.665 0.000 5.268) 6.417 1.936 ( 0.874 0.000 -3.559) 3.665 1.936 ( 0.874 0.000 3.559) 3.665 1.988 ( -2.068 0.000 -1.830) 2.761 1.988 ( -2.068 0.000 1.830) 2.761 2.004 ( -6.072 0.000 -6.097) 8.604 2.004 ( -6.072 0.000 6.097) 8.604 2.099 ( 0.126 0.000 -0.689) 0.700 2.099 ( 0.126 0.000 0.689) 0.700 2.146 ( -12.263 0.000 -6.396) 13.830 2.146 ( -12.263 0.000 6.396) 13.830 2.189 ( -0.034 0.000 -0.920) 0.921 2.189 ( -0.034 0.000 0.920) 0.921 2.234 ( -10.121 0.000 -3.195) 10.613 2.234 ( -10.121 0.000 3.195) 10.613 2.250 ( -3.936 0.000 -3.781) 5.458 2.250 ( -3.936 0.000 3.781) 5.458 2.310 ( 3.666 0.000 -2.804) 4.616 2.310 ( 3.666 0.000 2.804) 4.616 2.412 ( -3.938 0.000 -1.471) 4.204 2.412 ( -3.938 0.000 1.471) 4.204 2.449 ( 7.939 0.000 -2.811) 8.422 2.449 ( 7.939 0.000 2.811) 8.422 2.695 ( -0.176 0.000 -0.381) 0.420 2.695 ( -0.176 0.000 0.381) 0.420 2.720 ( -13.112 0.000 -3.858) 13.667 2.720 ( -13.112 0.000 3.858) 13.667 2.724 ( 0.437 0.000 -0.208) 0.484 2.724 ( 0.437 0.000 0.208) 0.484 3.002 ( 2.111 0.000 -13.411) 13.576 3.002 ( 2.111 0.000 13.411) 13.576 3.118 ( 3.061 0.000 -2.074) 3.698 3.118 ( 3.061 0.000 2.074) 3.698 3.155 ( -3.776 0.000 -6.831) 7.805 3.155 ( -3.776 0.000 6.831) 7.805 3.259 ( -5.167 0.000 -12.381) 13.416 3.259 ( -5.167 0.000 12.381) 13.416 3.489 ( 9.879 0.000 -7.150) 12.195 3.489 ( 9.879 0.000 7.150) 12.195 3.700 ( -2.174 0.000 -0.753) 2.301 3.700 ( -2.174 0.000 0.753) 2.301 3.897 ( 1.068 0.000 -1.653) 1.967 3.897 ( 1.068 0.000 1.653) 1.967 4.036 ( 12.856 0.000 -1.356) 12.927 4.036 ( 12.856 0.000 1.356) 12.927 4.192 ( 1.600 0.000 -4.475) 4.753 4.192 ( 1.600 0.000 4.475) 4.753 4.300 ( -0.054 0.000 -1.627) 1.627 4.300 ( -0.054 0.000 1.627) 1.627 4.380 ( 0.571 0.000 -2.338) 2.406 4.380 ( 0.571 0.000 2.338) 2.406 4.558 ( -6.133 0.000 -1.930) 6.429 4.558 ( -6.133 0.000 1.930) 6.429 4.641 ( -0.964 0.000 -0.690) 1.185 4.641 ( -0.964 0.000 0.690) 1.185 4.720 ( -2.677 0.000 -0.845) 2.807 4.720 ( -2.677 0.000 0.845) 2.807 4.960 ( 3.029 0.000 -0.432) 3.060 4.960 ( 3.029 0.000 0.432) 3.060 5.031 ( -3.316 0.000 -1.650) 3.704 5.031 ( -3.316 0.000 1.650) 3.704 5.271 ( 1.965 0.000 -0.130) 1.969 5.271 ( 1.965 0.000 0.130) 1.969 5.314 ( 5.547 0.000 -4.523) 7.158 5.314 ( 5.547 0.000 4.523) 7.158 5.319 ( -2.420 0.000 -0.236) 2.431 5.319 ( -2.420 0.000 0.236) 2.431 5.376 ( 0.038 0.000 -7.848) 7.848 5.376 ( 0.038 0.000 7.848) 7.848 5.558 ( 1.190 0.000 -0.652) 1.357 5.558 ( 1.190 0.000 0.652) 1.357 5.615 ( -0.903 0.000 -1.386) 1.654 5.615 ( -0.903 0.000 1.386) 1.654 5.732 ( -3.248 0.000 -7.364) 8.048 5.732 ( -3.248 0.000 7.364) 8.048 5.820 ( -0.108 0.000 -0.139) 0.176 5.820 ( -0.108 0.000 0.139) 0.176 5.870 ( 1.235 0.000 -0.745) 1.442 5.870 ( 1.235 0.000 0.745) 1.442 5.959 ( -0.090 0.000 -0.435) 0.445 5.959 ( -0.090 0.000 0.435) 0.445 5.985 ( -1.323 0.000 -0.151) 1.331 5.985 ( -1.323 0.000 0.151) 1.331 6.149 ( 0.035 0.000 -0.914) 0.914 6.149 ( 0.035 0.000 0.914) 0.914 6.152 ( 3.640 0.000 -3.387) 4.972 6.152 ( 3.640 0.000 3.387) 4.972 6.256 ( 0.704 0.000 -1.493) 1.650 6.256 ( 0.704 0.000 1.493) 1.650 6.258 ( -4.534 0.000 -1.246) 4.702 6.258 ( -4.534 0.000 1.246) 4.702 6.317 ( -0.515 0.000 -1.858) 1.928 6.317 ( -0.515 0.000 1.858) 1.928 6.434 ( -3.123 0.000 -7.205) 7.853 6.434 ( -3.123 0.000 7.205) 7.853 6.447 ( -2.526 0.000 -1.062) 2.741 6.447 ( -2.526 0.000 1.062) 2.741 6.466 ( 0.273 0.000 -0.061) 0.279 6.466 ( 0.273 0.000 0.061) 0.279 6.620 ( 0.367 0.000 -2.093) 2.125 6.620 ( 0.367 0.000 2.093) 2.125 6.625 ( -0.140 0.000 -0.068) 0.155 6.625 ( -0.140 0.000 0.068) 0.155 6.693 ( -5.382 0.000 -0.496) 5.405 6.693 ( -5.382 0.000 0.496) 5.405 6.855 ( 0.036 0.000 -0.205) 0.208 6.855 ( 0.036 0.000 0.205) 0.208 6.971 ( 4.875 0.000 -2.378) 5.424 6.971 ( 4.875 0.000 2.378) 5.424 7.002 ( 0.516 0.000 -2.916) 2.961 7.002 ( 0.516 0.000 2.916) 2.961 7.070 ( 0.926 0.000 -1.456) 1.726 7.070 ( 0.926 0.000 1.456) 1.726 7.148 ( -4.727 0.000 -2.187) 5.209 7.148 ( -4.727 0.000 2.187) 5.209 7.213 ( -0.013 0.000 -0.284) 0.284 7.213 ( -0.013 0.000 0.284) 0.284 7.338 ( 1.850 0.000 -1.195) 2.202 7.338 ( 1.850 0.000 1.195) 2.202 7.440 ( -0.001 0.000 -0.081) 0.081 7.440 ( -0.001 0.000 0.081) 0.081 7.456 ( 2.618 0.000 -2.424) 3.568 7.456 ( 2.618 0.000 2.424) 3.568 7.585 ( -0.018 0.000 -0.045) 0.049 7.585 ( -0.018 0.000 0.045) 0.049 7.661 ( -4.253 0.000 -3.572) 5.554 7.661 ( -4.253 0.000 3.572) 5.554 7.836 ( 1.071 0.000 -1.435) 1.791 7.836 ( 1.071 0.000 1.435) 1.791 7.979 ( -0.004 0.000 -0.015) 0.016 7.979 ( -0.004 0.000 0.015) 0.016 8.030 ( 0.013 0.000 -0.000) 0.013 8.030 ( 0.013 0.000 0.000) 0.013 8.052 ( -0.631 0.000 -3.799) 3.851 8.052 ( -0.631 0.000 3.799) 3.851 8.121 ( 0.188 0.000 -2.612) 2.619 8.121 ( 0.188 0.000 2.612) 2.619 8.402 ( 3.254 0.000 -2.112) 3.880 8.402 ( 3.254 0.000 2.112) 3.880 8.476 ( 0.505 0.000 -0.728) 0.886 8.476 ( 0.505 0.000 0.728) 0.886 8.555 ( 5.689 0.000 -3.051) 6.456 8.555 ( 5.689 0.000 3.051) 6.456 8.677 ( -0.035 0.000 -6.146) 6.146 8.677 ( -0.035 0.000 6.146) 6.146 9.006 ( 3.063 0.000 -2.099) 3.713 9.006 ( 3.063 0.000 2.099) 3.713 9.135 ( -6.356 0.000 -4.175) 7.604 9.135 ( -6.356 0.000 4.175) 7.604 9.254 ( 1.360 0.000 -1.343) 1.912 9.254 ( 1.360 0.000 1.343) 1.912 9.307 ( -1.752 0.000 -0.200) 1.764 9.307 ( -1.752 0.000 0.200) 1.764 9.692 ( -0.957 0.000 -0.925) 1.331 9.692 ( -0.957 0.000 0.925) 1.331 9.859 ( 0.286 0.000 -0.977) 1.018 9.859 ( 0.286 0.000 0.977) 1.018 10.109 ( 6.509 0.000 -5.520) 8.534 10.109 ( 6.509 0.000 5.520) 8.534 10.190 ( 0.059 0.000 -1.899) 1.900 10.190 ( 0.059 0.000 1.899) 1.900 ======================= Grid point 45 (17/28) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 0.000 14.343 -15.194) 20.895 0.736 ( 0.000 14.343 15.194) 20.895 0.890 ( 0.000 15.523 -19.964) 25.289 0.890 ( 0.000 15.523 19.964) 25.289 1.262 ( 0.000 8.584 -4.709) 9.791 1.262 ( 0.000 8.584 4.709) 9.791 1.389 ( 0.000 29.034 -19.729) 35.103 1.389 ( 0.000 29.034 19.729) 35.103 1.523 ( 0.000 9.742 -1.666) 9.884 1.523 ( 0.000 9.742 1.666) 9.884 1.543 ( 0.000 5.763 -2.215) 6.174 1.543 ( 0.000 5.763 2.215) 6.174 1.638 ( 0.000 7.033 -5.450) 8.897 1.638 ( 0.000 7.033 5.450) 8.897 1.722 ( 0.000 13.299 -5.706) 14.472 1.722 ( 0.000 13.299 5.706) 14.472 1.787 ( 0.000 8.931 -2.872) 9.382 1.787 ( 0.000 8.931 2.872) 9.382 1.910 ( 0.000 7.957 -6.059) 10.002 1.910 ( 0.000 7.957 6.059) 10.002 2.004 ( 0.000 6.361 -6.350) 8.988 2.004 ( 0.000 6.361 6.350) 8.988 2.070 ( 0.000 6.726 -4.743) 8.230 2.070 ( 0.000 6.726 4.743) 8.230 2.177 ( 0.000 7.337 -1.934) 7.587 2.177 ( 0.000 7.337 1.934) 7.587 2.190 ( 0.000 12.453 -0.651) 12.470 2.190 ( 0.000 12.453 0.651) 12.470 2.246 ( 0.000 2.364 -2.707) 3.594 2.246 ( 0.000 2.364 2.707) 3.594 2.277 ( 0.000 7.791 -4.747) 9.123 2.277 ( 0.000 7.791 4.747) 9.123 2.301 ( 0.000 9.246 -4.396) 10.238 2.301 ( 0.000 9.246 4.396) 10.238 2.340 ( 0.000 5.231 -3.397) 6.237 2.340 ( 0.000 5.231 3.397) 6.237 2.458 ( 0.000 18.856 -1.722) 18.934 2.458 ( 0.000 18.856 1.722) 18.934 2.573 ( 0.000 10.991 -1.358) 11.075 2.573 ( 0.000 10.991 1.358) 11.075 2.775 ( 0.000 6.942 -1.034) 7.018 2.775 ( 0.000 6.942 1.034) 7.018 2.794 ( 0.000 7.806 -0.784) 7.846 2.794 ( 0.000 7.806 0.784) 7.846 2.867 ( 0.000 3.449 -2.261) 4.123 2.867 ( 0.000 3.449 2.261) 4.123 2.887 ( 0.000 6.462 -7.284) 9.737 2.887 ( 0.000 6.462 7.284) 9.737 2.927 ( 0.000 3.782 -1.416) 4.038 2.927 ( 0.000 3.782 1.416) 4.038 3.040 ( 0.000 4.620 -16.136) 16.785 3.040 ( 0.000 4.620 16.136) 16.785 3.098 ( 0.000 -0.086 -9.029) 9.029 3.098 ( 0.000 -0.086 9.029) 9.029 3.342 ( 0.000 -1.209 -12.999) 13.055 3.342 ( 0.000 -1.209 12.999) 13.055 3.471 ( 0.000 -0.912 -2.772) 2.918 3.471 ( 0.000 -0.912 2.772) 2.918 3.694 ( 0.000 -1.080 -2.582) 2.799 3.694 ( 0.000 -1.080 2.582) 2.799 3.737 ( 0.000 -2.186 -1.310) 2.549 3.737 ( 0.000 -2.186 1.310) 2.549 3.866 ( 0.000 -2.521 -0.900) 2.676 3.866 ( 0.000 -2.521 0.900) 2.676 4.091 ( 0.000 -5.424 -7.418) 9.189 4.091 ( 0.000 -5.424 7.418) 9.189 4.219 ( 0.000 -4.477 -4.368) 6.255 4.219 ( 0.000 -4.477 4.368) 6.255 4.375 ( 0.000 -5.423 -3.091) 6.242 4.375 ( 0.000 -5.423 3.091) 6.242 4.547 ( 0.000 -4.769 -0.166) 4.772 4.547 ( 0.000 -4.769 0.166) 4.772 4.621 ( 0.000 -5.245 -0.910) 5.324 4.621 ( 0.000 -5.245 0.910) 5.324 4.693 ( 0.000 -5.513 -0.037) 5.514 4.693 ( 0.000 -5.513 0.037) 5.514 4.908 ( 0.000 -0.998 -2.039) 2.271 4.908 ( 0.000 -0.998 2.039) 2.271 5.045 ( 0.000 -2.580 -0.383) 2.608 5.045 ( 0.000 -2.580 0.383) 2.608 5.152 ( 0.000 -2.900 -0.179) 2.905 5.152 ( 0.000 -2.900 0.179) 2.905 5.289 ( 0.000 -3.553 -1.103) 3.720 5.289 ( 0.000 -3.553 1.103) 3.720 5.337 ( 0.000 5.796 -0.723) 5.840 5.337 ( 0.000 5.796 0.723) 5.840 5.433 ( 0.000 6.232 -0.410) 6.246 5.433 ( 0.000 6.232 0.410) 6.246 5.659 ( 0.000 0.140 -4.174) 4.176 5.659 ( 0.000 0.140 4.174) 4.176 5.746 ( 0.000 12.231 -2.589) 12.502 5.746 ( 0.000 12.231 2.589) 12.502 5.837 ( 0.000 5.263 -1.581) 5.496 5.837 ( 0.000 5.263 1.581) 5.496 5.893 ( 0.000 6.160 -1.873) 6.438 5.893 ( 0.000 6.160 1.873) 6.438 5.930 ( 0.000 5.802 -1.493) 5.991 5.930 ( 0.000 5.802 1.493) 5.991 5.958 ( 0.000 1.631 -3.297) 3.678 5.958 ( 0.000 1.631 3.297) 3.678 6.072 ( 0.000 0.897 -1.492) 1.740 6.072 ( 0.000 0.897 1.492) 1.740 6.126 ( 0.000 4.511 -0.837) 4.588 6.126 ( 0.000 4.511 0.837) 4.588 6.200 ( 0.000 3.397 -3.382) 4.793 6.200 ( 0.000 3.397 3.382) 4.793 6.258 ( 0.000 3.388 -4.083) 5.306 6.258 ( 0.000 3.388 4.083) 5.306 6.332 ( 0.000 3.873 -4.050) 5.603 6.332 ( 0.000 3.873 4.050) 5.603 6.393 ( 0.000 -1.582 -5.172) 5.408 6.393 ( 0.000 -1.582 5.172) 5.408 6.444 ( 0.000 8.112 -1.594) 8.267 6.444 ( 0.000 8.112 1.594) 8.267 6.503 ( 0.000 -0.949 -0.239) 0.979 6.503 ( 0.000 -0.949 0.239) 0.979 6.519 ( 0.000 4.074 -0.163) 4.077 6.519 ( 0.000 4.074 0.163) 4.077 6.672 ( 0.000 -2.978 -4.567) 5.452 6.672 ( 0.000 -2.978 4.567) 5.452 6.698 ( 0.000 5.609 -0.314) 5.617 6.698 ( 0.000 5.609 0.314) 5.617 6.762 ( 0.000 -0.077 -0.718) 0.722 6.762 ( 0.000 -0.077 0.718) 0.722 6.829 ( 0.000 0.510 -1.271) 1.369 6.829 ( 0.000 0.510 1.271) 1.369 6.934 ( 0.000 2.408 -0.912) 2.575 6.934 ( 0.000 2.408 0.912) 2.575 7.006 ( 0.000 -0.792 -0.239) 0.827 7.006 ( 0.000 -0.792 0.239) 0.827 7.061 ( 0.000 1.770 -1.125) 2.097 7.061 ( 0.000 1.770 1.125) 2.097 7.192 ( 0.000 -1.515 -0.179) 1.525 7.192 ( 0.000 -1.515 0.179) 1.525 7.241 ( 0.000 2.191 -0.336) 2.216 7.241 ( 0.000 2.191 0.336) 2.216 7.313 ( 0.000 1.369 -1.361) 1.930 7.313 ( 0.000 1.369 1.361) 1.930 7.405 ( 0.000 -1.563 -0.250) 1.583 7.405 ( 0.000 -1.563 0.250) 1.583 7.507 ( 0.000 1.495 -0.422) 1.553 7.507 ( 0.000 1.495 0.422) 1.553 7.592 ( 0.000 0.254 -0.037) 0.257 7.592 ( 0.000 0.254 0.037) 0.257 7.722 ( 0.000 -0.668 -0.680) 0.953 7.722 ( 0.000 -0.668 0.680) 0.953 7.816 ( 0.000 1.125 -2.683) 2.909 7.816 ( 0.000 1.125 2.683) 2.909 7.925 ( 0.000 0.323 -2.093) 2.118 7.925 ( 0.000 0.323 2.093) 2.118 7.995 ( 0.000 -0.213 -1.546) 1.560 7.995 ( 0.000 -0.213 1.546) 1.560 8.130 ( 0.000 1.100 -6.911) 6.998 8.130 ( 0.000 1.100 6.911) 6.998 8.235 ( 0.000 -1.649 -1.376) 2.148 8.235 ( 0.000 -1.649 1.376) 2.148 8.342 ( 0.000 9.019 -10.001) 13.467 8.342 ( 0.000 9.019 10.001) 13.467 8.399 ( 0.000 -2.480 -2.314) 3.391 8.399 ( 0.000 -2.480 2.314) 3.391 8.421 ( 0.000 -6.847 -2.399) 7.255 8.421 ( 0.000 -6.847 2.399) 7.255 8.643 ( 0.000 -3.673 -9.387) 10.080 8.643 ( 0.000 -3.673 9.387) 10.080 8.890 ( 0.000 -7.119 -0.243) 7.123 8.890 ( 0.000 -7.119 0.243) 7.123 9.182 ( 0.000 -5.790 -2.070) 6.149 9.182 ( 0.000 -5.790 2.070) 6.149 9.206 ( 0.000 -3.497 -3.457) 4.917 9.206 ( 0.000 -3.497 3.457) 4.917 9.272 ( 0.000 -5.718 -0.166) 5.720 9.272 ( 0.000 -5.718 0.166) 5.720 9.655 ( 0.000 -6.120 -2.915) 6.778 9.655 ( 0.000 -6.120 2.915) 6.778 9.812 ( 0.000 -8.033 -0.430) 8.044 9.812 ( 0.000 -8.033 0.430) 8.044 9.843 ( 0.000 -5.624 -1.168) 5.744 9.843 ( 0.000 -5.624 1.168) 5.744 10.101 ( 0.000 -8.218 -0.632) 8.243 10.101 ( 0.000 -8.218 0.632) 8.243 ======================= Grid point 47 (18/28) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 9.235 12.420 -13.452) 20.506 0.828 ( 9.235 12.420 13.452) 20.506 1.045 ( 5.587 13.939 -9.851) 17.960 1.045 ( 5.587 13.939 9.851) 17.960 1.089 ( -6.298 10.682 -3.402) 12.859 1.089 ( -6.298 10.682 3.402) 12.859 1.348 ( -13.205 16.035 -7.673) 22.144 1.348 ( -13.205 16.035 7.673) 22.144 1.543 ( 3.238 9.223 -5.368) 11.152 1.543 ( 3.238 9.223 5.368) 11.152 1.628 ( 13.060 16.462 -12.106) 24.251 1.628 ( 13.060 16.462 12.106) 24.251 1.682 ( 4.118 10.840 -1.755) 11.729 1.682 ( 4.118 10.840 1.755) 11.729 1.778 ( 7.688 8.369 -6.632) 13.157 1.778 ( 7.688 8.369 6.632) 13.157 1.876 ( 2.857 3.581 -2.790) 5.364 1.876 ( 2.857 3.581 2.790) 5.364 1.955 ( 2.692 10.207 -0.488) 10.567 1.955 ( 2.692 10.207 0.488) 10.567 2.030 ( -3.263 4.817 -2.330) 6.267 2.030 ( -3.263 4.817 2.330) 6.267 2.051 ( 3.610 8.609 -1.978) 9.542 2.051 ( 3.610 8.609 1.978) 9.542 2.132 ( -5.509 12.969 -1.615) 14.183 2.132 ( -5.509 12.969 1.615) 14.183 2.202 ( 1.024 4.893 -0.863) 5.073 2.202 ( 1.024 4.893 0.863) 5.073 2.242 ( -3.587 7.419 -1.357) 8.351 2.242 ( -3.587 7.419 1.357) 8.351 2.255 ( -8.126 7.373 -1.656) 11.096 2.255 ( -8.126 7.373 1.656) 11.096 2.295 ( -3.488 10.704 -1.363) 11.340 2.295 ( -3.488 10.704 1.363) 11.340 2.333 ( -2.948 10.151 -2.377) 10.834 2.333 ( -2.948 10.151 2.377) 10.834 2.465 ( 4.817 2.848 -2.787) 6.252 2.465 ( 4.817 2.848 2.787) 6.252 2.497 ( -0.751 18.214 -1.013) 18.258 2.497 ( -0.751 18.214 1.013) 18.258 2.546 ( -2.256 13.129 -1.195) 13.375 2.546 ( -2.256 13.129 1.195) 13.375 2.726 ( -10.745 2.217 -3.293) 11.455 2.726 ( -10.745 2.217 3.293) 11.455 2.776 ( -2.739 6.642 -0.627) 7.212 2.776 ( -2.739 6.642 0.627) 7.212 2.810 ( 0.041 8.162 -0.259) 8.166 2.810 ( 0.041 8.162 0.259) 8.166 3.026 ( 2.438 1.939 -3.102) 4.396 3.026 ( 2.438 1.939 3.102) 4.396 3.119 ( -1.142 0.207 -5.955) 6.067 3.119 ( -1.142 0.207 5.955) 6.067 3.153 ( 1.737 2.018 -4.786) 5.477 3.153 ( 1.737 2.018 4.786) 5.477 3.284 ( -5.550 3.291 -12.386) 13.966 3.284 ( -5.550 3.291 12.386) 13.966 3.481 ( 9.083 -0.512 -6.478) 11.168 3.481 ( 9.083 -0.512 6.478) 11.168 3.671 ( -2.040 -2.703 -0.319) 3.402 3.671 ( -2.040 -2.703 0.319) 3.402 3.868 ( 0.865 -2.699 -1.620) 3.265 3.868 ( 0.865 -2.699 1.620) 3.265 3.991 ( 11.596 -4.208 -1.386) 12.413 3.991 ( 11.596 -4.208 1.386) 12.413 4.129 ( 2.763 -5.622 -4.447) 7.682 4.129 ( 2.763 -5.622 4.447) 7.682 4.261 ( -0.401 -3.769 -2.193) 4.379 4.261 ( -0.401 -3.769 2.193) 4.379 4.322 ( 0.391 -5.758 -2.417) 6.257 4.322 ( 0.391 -5.758 2.417) 6.257 4.503 ( -5.915 -5.401 -2.007) 8.257 4.503 ( -5.915 -5.401 2.007) 8.257 4.601 ( -0.144 -3.484 -0.907) 3.603 4.601 ( -0.144 -3.484 0.907) 3.603 4.669 ( -1.321 -4.352 -0.802) 4.618 4.669 ( -1.321 -4.352 0.802) 4.618 4.936 ( 2.433 -1.672 -0.662) 3.025 4.936 ( 2.433 -1.672 0.662) 3.025 5.003 ( -3.174 -2.258 -0.481) 3.925 5.003 ( -3.174 -2.258 0.481) 3.925 5.200 ( 2.852 -5.690 -1.389) 6.515 5.200 ( 2.852 -5.690 1.389) 6.515 5.283 ( -0.608 -3.759 -1.302) 4.024 5.283 ( -0.608 -3.759 1.302) 4.024 5.359 ( 1.924 6.542 -0.387) 6.829 5.359 ( 1.924 6.542 0.387) 6.829 5.411 ( -1.939 6.411 -0.338) 6.706 5.411 ( -1.939 6.411 0.338) 6.706 5.644 ( -0.903 1.207 -2.541) 2.955 5.644 ( -0.903 1.207 2.541) 2.955 5.759 ( 1.185 9.358 -2.342) 9.719 5.759 ( 1.185 9.358 2.342) 9.719 5.813 ( -2.163 7.222 -2.295) 7.880 5.813 ( -2.163 7.222 2.295) 7.880 5.883 ( -0.103 5.048 -0.347) 5.061 5.883 ( -0.103 5.048 0.347) 5.061 5.922 ( -1.407 1.301 -1.509) 2.439 5.922 ( -1.407 1.301 1.509) 2.439 5.985 ( 2.990 7.473 -1.373) 8.165 5.985 ( 2.990 7.473 1.373) 8.165 6.093 ( -1.109 6.613 -1.403) 6.851 6.093 ( -1.109 6.613 1.403) 6.851 6.122 ( 3.003 -0.319 -2.450) 3.889 6.122 ( 3.003 -0.319 2.450) 3.889 6.196 ( -1.354 1.554 -2.321) 3.104 6.196 ( -1.354 1.554 2.321) 3.104 6.261 ( -0.320 4.418 -2.466) 5.070 6.261 ( -0.320 4.418 2.466) 5.070 6.302 ( -1.448 3.025 -1.593) 3.712 6.302 ( -1.448 3.025 1.593) 3.712 6.357 ( -2.094 2.543 -3.573) 4.860 6.357 ( -2.094 2.543 3.573) 4.860 6.462 ( -2.309 2.887 -0.052) 3.697 6.462 ( -2.309 2.887 0.052) 3.697 6.485 ( 0.958 5.190 -0.187) 5.281 6.485 ( 0.958 5.190 0.187) 5.281 6.540 ( 1.265 2.232 -0.470) 2.608 6.540 ( 1.265 2.232 0.470) 2.608 6.586 ( -0.733 -0.713 -0.824) 1.313 6.586 ( -0.733 -0.713 0.824) 1.313 6.676 ( -2.240 4.877 -0.994) 5.458 6.676 ( -2.240 4.877 0.994) 5.458 6.708 ( -3.000 3.666 -0.800) 4.804 6.708 ( -3.000 3.666 0.800) 4.804 6.917 ( 2.972 3.524 -1.873) 4.975 6.917 ( 2.972 3.524 1.873) 4.975 6.960 ( 3.680 -0.435 -1.988) 4.205 6.960 ( 3.680 -0.435 1.988) 4.205 7.033 ( -0.309 2.540 -3.241) 4.129 7.033 ( -0.309 2.540 3.241) 4.129 7.075 ( 1.271 0.590 -1.769) 2.256 7.075 ( 1.271 0.590 1.769) 2.256 7.135 ( -3.969 -0.633 -1.393) 4.254 7.135 ( -3.969 -0.633 1.393) 4.254 7.244 ( 0.156 2.575 -0.462) 2.621 7.244 ( 0.156 2.575 0.462) 2.621 7.329 ( 1.206 -0.807 -1.114) 1.830 7.329 ( 1.206 -0.807 1.114) 1.830 7.402 ( 0.232 -0.992 -0.833) 1.316 7.402 ( 0.232 -0.992 0.833) 1.316 7.519 ( 1.460 2.702 -1.255) 3.318 7.519 ( 1.460 2.702 1.255) 3.318 7.586 ( -0.485 -0.450 -0.653) 0.929 7.586 ( -0.485 -0.450 0.653) 0.929 7.664 ( -3.964 0.221 -2.311) 4.593 7.664 ( -3.964 0.221 2.311) 4.593 7.803 ( -0.850 -1.751 -1.396) 2.395 7.803 ( -0.850 -1.751 1.396) 2.395 7.956 ( 1.531 -1.975 -1.074) 2.720 7.956 ( 1.531 -1.975 1.074) 2.720 8.007 ( 0.954 1.512 -0.889) 1.997 8.007 ( 0.954 1.512 0.889) 1.997 8.122 ( -0.943 1.956 -4.150) 4.684 8.122 ( -0.943 1.956 4.150) 4.684 8.178 ( -1.738 4.470 -2.499) 5.408 8.178 ( -1.738 4.470 2.499) 5.408 8.359 ( 1.043 -4.378 -2.278) 5.044 8.359 ( 1.043 -4.378 2.278) 5.044 8.406 ( -0.076 -6.921 -0.603) 6.947 8.406 ( -0.076 -6.921 0.603) 6.947 8.537 ( 5.422 -1.922 -5.157) 7.726 8.537 ( 5.422 -1.922 5.157) 7.726 8.629 ( -0.855 -4.781 -5.964) 7.691 8.629 ( -0.855 -4.781 5.964) 7.691 8.941 ( 4.305 -5.879 -3.101) 7.919 8.941 ( 4.305 -5.879 3.101) 7.919 9.076 ( -7.322 -5.432 -4.219) 10.046 9.076 ( -7.322 -5.432 4.219) 10.046 9.213 ( 1.239 -3.850 -1.251) 4.233 9.213 ( 1.239 -3.850 1.251) 4.233 9.254 ( -1.450 -5.047 -0.409) 5.267 9.254 ( -1.450 -5.047 0.409) 5.267 9.627 ( -1.085 -6.275 -0.921) 6.434 9.627 ( -1.085 -6.275 0.921) 6.434 9.785 ( 0.075 -7.099 -0.380) 7.109 9.785 ( 0.075 -7.099 0.380) 7.109 9.999 ( 6.437 -9.413 -2.666) 11.711 9.999 ( 6.437 -9.413 2.666) 11.711 10.093 ( -0.957 -9.022 -1.302) 9.166 10.093 ( -0.957 -9.022 1.302) 9.166 ======================= Grid point 51 (19/28) ======================= q-point: ( 0.00 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 0.000 18.184 -7.171) 19.547 1.067 ( 0.000 18.184 7.171) 19.547 1.196 ( 0.000 16.185 -14.019) 21.412 1.196 ( 0.000 16.185 14.019) 21.412 1.420 ( 0.000 9.852 -2.251) 10.105 1.420 ( 0.000 9.852 2.251) 10.105 1.618 ( 0.000 5.597 -2.313) 6.056 1.618 ( 0.000 5.597 2.313) 6.056 1.678 ( 0.000 5.954 -3.117) 6.721 1.678 ( 0.000 5.954 3.117) 6.721 1.838 ( 0.000 7.036 -5.614) 9.002 1.838 ( 0.000 7.036 5.614) 9.002 1.893 ( 0.000 9.664 -1.012) 9.716 1.893 ( 0.000 9.664 1.012) 9.716 1.919 ( 0.000 10.268 -4.172) 11.084 1.919 ( 0.000 10.268 4.172) 11.084 2.099 ( 0.000 11.463 -6.131) 13.000 2.099 ( 0.000 11.463 6.131) 13.000 2.134 ( 0.000 17.657 -7.790) 19.299 2.134 ( 0.000 17.657 7.790) 19.299 2.173 ( 0.000 11.259 -3.718) 11.857 2.173 ( 0.000 11.259 3.718) 11.857 2.238 ( 0.000 5.246 -1.808) 5.549 2.238 ( 0.000 5.246 1.808) 5.549 2.255 ( 0.000 14.015 -1.617) 14.108 2.255 ( 0.000 14.015 1.617) 14.108 2.299 ( 0.000 5.351 -0.145) 5.353 2.299 ( 0.000 5.351 0.145) 5.353 2.399 ( 0.000 5.851 -1.141) 5.961 2.399 ( 0.000 5.851 1.141) 5.961 2.501 ( 0.000 11.279 -1.410) 11.366 2.501 ( 0.000 11.279 1.410) 11.366 2.554 ( 0.000 18.329 -1.077) 18.361 2.554 ( 0.000 18.329 1.077) 18.361 2.604 ( 0.000 16.751 -0.813) 16.771 2.604 ( 0.000 16.751 0.813) 16.771 2.795 ( 0.000 7.206 -2.810) 7.734 2.795 ( 0.000 7.206 2.810) 7.734 2.870 ( 0.000 16.750 -4.102) 17.245 2.870 ( 0.000 16.750 4.102) 17.245 2.918 ( 0.000 3.251 -3.103) 4.494 2.918 ( 0.000 3.251 3.103) 4.494 2.938 ( 0.000 9.448 -2.947) 9.897 2.938 ( 0.000 9.448 2.947) 9.897 3.006 ( 0.000 11.918 -0.400) 11.924 3.006 ( 0.000 11.918 0.400) 11.924 3.043 ( 0.000 11.577 -4.116) 12.287 3.043 ( 0.000 11.577 4.116) 12.287 3.110 ( 0.000 10.379 -4.931) 11.491 3.110 ( 0.000 10.379 4.931) 11.491 3.182 ( 0.000 19.822 -4.009) 20.223 3.182 ( 0.000 19.822 4.009) 20.223 3.238 ( 0.000 8.210 -13.143) 15.496 3.238 ( 0.000 8.210 13.143) 15.496 3.380 ( 0.000 9.681 -10.284) 14.124 3.380 ( 0.000 9.681 10.284) 14.124 3.473 ( 0.000 2.285 -0.337) 2.310 3.473 ( 0.000 2.285 0.337) 2.310 3.678 ( 0.000 0.156 -2.725) 2.729 3.678 ( 0.000 0.156 2.725) 2.729 3.703 ( 0.000 0.208 -2.902) 2.909 3.703 ( 0.000 0.208 2.902) 2.909 3.820 ( 0.000 -0.889 -1.579) 1.812 3.820 ( 0.000 -0.889 1.579) 1.812 3.969 ( 0.000 -6.583 -6.993) 9.604 3.969 ( 0.000 -6.583 6.993) 9.604 4.107 ( 0.000 -7.153 -3.691) 8.049 4.107 ( 0.000 -7.153 3.691) 8.049 4.233 ( 0.000 -8.351 -3.839) 9.191 4.233 ( 0.000 -8.351 3.839) 9.191 4.408 ( 0.000 -9.373 -1.702) 9.526 4.408 ( 0.000 -9.373 1.702) 9.526 4.516 ( 0.000 -5.159 -1.463) 5.363 4.516 ( 0.000 -5.159 1.463) 5.363 4.587 ( 0.000 -5.168 -0.556) 5.198 4.587 ( 0.000 -5.168 0.556) 5.198 4.905 ( 0.000 1.004 -0.696) 1.221 4.905 ( 0.000 1.004 0.696) 1.221 4.994 ( 0.000 -2.416 -1.064) 2.639 4.994 ( 0.000 -2.416 1.064) 2.639 5.102 ( 0.000 -1.947 -0.796) 2.103 5.102 ( 0.000 -1.947 0.796) 2.103 5.213 ( 0.000 -3.277 -0.072) 3.278 5.213 ( 0.000 -3.277 0.072) 3.278 5.499 ( 0.000 9.138 -0.379) 9.145 5.499 ( 0.000 9.138 0.379) 9.145 5.569 ( 0.000 7.182 -0.429) 7.195 5.569 ( 0.000 7.182 0.429) 7.195 5.640 ( 0.000 -1.595 -3.989) 4.296 5.640 ( 0.000 -1.595 3.989) 4.296 5.876 ( 0.000 0.269 -1.170) 1.200 5.876 ( 0.000 0.269 1.170) 1.200 5.935 ( 0.000 5.916 -2.174) 6.303 5.935 ( 0.000 5.916 2.174) 6.303 5.969 ( 0.000 2.014 -2.207) 2.988 5.969 ( 0.000 2.014 2.207) 2.988 6.009 ( 0.000 4.114 -2.094) 4.617 6.009 ( 0.000 4.114 2.094) 4.617 6.063 ( 0.000 2.997 -0.689) 3.075 6.063 ( 0.000 2.997 0.689) 3.075 6.092 ( 0.000 3.791 -2.022) 4.297 6.092 ( 0.000 3.791 2.022) 4.297 6.210 ( 0.000 2.161 -4.341) 4.849 6.210 ( 0.000 2.161 4.341) 4.849 6.273 ( 0.000 3.442 -4.789) 5.897 6.273 ( 0.000 3.442 4.789) 5.897 6.376 ( 0.000 5.954 -2.491) 6.454 6.376 ( 0.000 5.954 2.491) 6.454 6.405 ( 0.000 2.391 -2.886) 3.747 6.405 ( 0.000 2.391 2.886) 3.747 6.418 ( 0.000 4.000 -3.648) 5.413 6.418 ( 0.000 4.000 3.648) 5.413 6.467 ( 0.000 2.671 -0.680) 2.757 6.467 ( 0.000 2.671 0.680) 2.757 6.577 ( 0.000 1.092 -0.441) 1.177 6.577 ( 0.000 1.092 0.441) 1.177 6.607 ( 0.000 1.641 -0.115) 1.645 6.607 ( 0.000 1.641 0.115) 1.645 6.689 ( 0.000 8.894 -1.605) 9.038 6.689 ( 0.000 8.894 1.605) 9.038 6.739 ( 0.000 0.135 -1.602) 1.608 6.739 ( 0.000 0.135 1.602) 1.608 6.852 ( 0.000 4.621 -1.613) 4.895 6.852 ( 0.000 4.621 1.613) 4.895 6.884 ( 0.000 7.690 -1.857) 7.911 6.884 ( 0.000 7.690 1.857) 7.911 6.950 ( 0.000 -1.444 -1.722) 2.248 6.950 ( 0.000 -1.444 1.722) 2.248 7.050 ( 0.000 4.977 -0.620) 5.016 7.050 ( 0.000 4.977 0.620) 5.016 7.099 ( 0.000 2.618 -2.903) 3.909 7.099 ( 0.000 2.618 2.903) 3.909 7.161 ( 0.000 -1.116 -0.830) 1.391 7.161 ( 0.000 -1.116 0.830) 1.391 7.264 ( 0.000 0.581 -1.897) 1.984 7.264 ( 0.000 0.581 1.897) 1.984 7.372 ( 0.000 3.901 -0.740) 3.971 7.372 ( 0.000 3.901 0.740) 3.971 7.386 ( 0.000 -0.245 -0.685) 0.727 7.386 ( 0.000 -0.245 0.685) 0.727 7.506 ( 0.000 -2.313 -2.518) 3.419 7.506 ( 0.000 -2.313 2.518) 3.419 7.559 ( 0.000 -2.589 -2.361) 3.504 7.559 ( 0.000 -2.589 2.361) 3.504 7.707 ( 0.000 0.607 -0.785) 0.993 7.707 ( 0.000 0.607 0.785) 0.993 7.838 ( 0.000 0.409 -2.758) 2.788 7.838 ( 0.000 0.409 2.758) 2.788 7.863 ( 0.000 -6.540 -1.947) 6.824 7.863 ( 0.000 -6.540 1.947) 6.824 8.052 ( 0.000 1.446 -2.169) 2.607 8.052 ( 0.000 1.446 2.169) 2.607 8.115 ( 0.000 -2.726 -3.166) 4.177 8.115 ( 0.000 -2.726 3.166) 4.177 8.193 ( 0.000 -4.342 -1.854) 4.721 8.193 ( 0.000 -4.342 1.854) 4.721 8.237 ( 0.000 -9.639 -1.732) 9.793 8.237 ( 0.000 -9.639 1.732) 9.793 8.287 ( 0.000 -0.886 -1.712) 1.927 8.287 ( 0.000 -0.886 1.712) 1.927 8.463 ( 0.000 -4.682 -3.942) 6.120 8.463 ( 0.000 -4.682 3.942) 6.120 8.553 ( 0.000 -1.253 -10.329) 10.404 8.553 ( 0.000 -1.253 10.329) 10.404 8.771 ( 0.000 -3.208 -3.721) 4.913 8.771 ( 0.000 -3.208 3.721) 4.913 9.034 ( 0.000 -8.323 -1.463) 8.450 9.034 ( 0.000 -8.323 1.463) 8.450 9.123 ( 0.000 -5.044 -1.649) 5.307 9.123 ( 0.000 -5.044 1.649) 5.307 9.148 ( 0.000 -6.083 -0.277) 6.089 9.148 ( 0.000 -6.083 0.277) 6.089 9.497 ( 0.000 -9.673 -0.321) 9.679 9.497 ( 0.000 -9.673 0.321) 9.679 9.610 ( 0.000 -10.841 -0.343) 10.846 9.610 ( 0.000 -10.841 0.343) 10.846 9.735 ( 0.000 -6.036 -0.430) 6.051 9.735 ( 0.000 -6.036 0.430) 6.051 9.901 ( 0.000 -11.479 -0.106) 11.480 9.901 ( 0.000 -11.479 0.106) 11.480 ======================= Grid point 53 (20/28) ======================= q-point: ( 0.33 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 4.902 15.930 -7.115) 18.123 1.119 ( 4.902 15.930 7.115) 18.123 1.280 ( -4.586 13.155 -2.192) 14.103 1.280 ( -4.586 13.155 2.192) 14.103 1.350 ( 7.422 13.547 -9.104) 17.930 1.350 ( 7.422 13.547 9.104) 17.930 1.603 ( -6.729 9.937 -5.493) 13.198 1.603 ( -6.729 9.937 5.493) 13.198 1.679 ( -3.114 6.554 -5.730) 9.246 1.679 ( -3.114 6.554 5.730) 9.246 1.807 ( 6.262 5.969 -3.469) 9.320 1.807 ( 6.262 5.969 3.469) 9.320 1.926 ( 1.958 4.269 -2.042) 5.121 1.926 ( 1.958 4.269 2.042) 5.121 1.971 ( 2.651 10.410 -3.348) 11.252 1.971 ( 2.651 10.410 3.348) 11.252 2.076 ( -2.222 5.867 -3.934) 7.405 2.076 ( -2.222 5.867 3.934) 7.405 2.134 ( -3.974 6.662 -1.858) 7.977 2.134 ( -3.974 6.662 1.858) 7.977 2.213 ( 4.690 16.430 -1.132) 17.124 2.213 ( 4.690 16.430 1.132) 17.124 2.250 ( 0.375 7.653 -1.230) 7.760 2.250 ( 0.375 7.653 1.230) 7.760 2.293 ( 2.292 11.313 -1.807) 11.684 2.293 ( 2.292 11.313 1.807) 11.684 2.364 ( 5.461 9.836 -2.268) 11.477 2.364 ( 5.461 9.836 2.268) 11.477 2.425 ( 3.743 7.702 -0.592) 8.584 2.425 ( 3.743 7.702 0.592) 8.584 2.509 ( -2.044 17.164 -1.336) 17.337 2.509 ( -2.044 17.164 1.336) 17.337 2.523 ( 1.214 13.056 -1.932) 13.253 2.523 ( 1.214 13.056 1.932) 13.253 2.591 ( -1.304 15.764 -0.949) 15.846 2.591 ( -1.304 15.764 0.949) 15.846 2.669 ( -9.791 13.852 -4.354) 17.513 2.669 ( -9.791 13.852 4.354) 17.513 2.759 ( -10.206 9.900 -1.529) 14.301 2.759 ( -10.206 9.900 1.529) 14.301 2.886 ( -2.116 3.667 -0.512) 4.264 2.886 ( -2.116 3.667 0.512) 4.264 2.925 ( -1.062 18.139 -2.298) 18.315 2.925 ( -1.062 18.139 2.298) 18.315 2.948 ( 1.454 14.610 -4.521) 15.362 2.948 ( 1.454 14.610 4.521) 15.362 3.024 ( -2.295 18.667 -0.993) 18.834 3.024 ( -2.295 18.667 0.993) 18.834 3.081 ( 1.697 7.105 -2.866) 7.847 3.081 ( 1.697 7.105 2.866) 7.847 3.162 ( -2.242 8.574 -6.891) 11.226 3.162 ( -2.242 8.574 6.891) 11.226 3.327 ( 4.321 14.002 -11.438) 18.589 3.327 ( 4.321 14.002 11.438) 18.589 3.429 ( -4.222 12.080 -8.105) 15.148 3.429 ( -4.222 12.080 8.105) 15.148 3.489 ( 6.327 2.093 -3.449) 7.504 3.489 ( 6.327 2.093 3.449) 7.504 3.618 ( -1.107 -1.196 -1.613) 2.292 3.618 ( -1.107 -1.196 1.613) 2.292 3.815 ( 1.681 -1.811 -2.816) 3.747 3.815 ( 1.681 -1.811 2.816) 3.747 3.889 ( 5.990 -5.583 -2.575) 8.584 3.889 ( 5.990 -5.583 2.575) 8.584 4.002 ( 3.841 -6.735 -3.465) 8.492 4.002 ( 3.841 -6.735 3.465) 8.492 4.152 ( -2.165 -8.781 -2.185) 9.305 4.152 ( -2.165 -8.781 2.185) 9.305 4.180 ( 1.087 -6.691 -1.387) 6.919 4.180 ( 1.087 -6.691 1.387) 6.919 4.363 ( -4.096 -8.380 -1.910) 9.521 4.363 ( -4.096 -8.380 1.910) 9.521 4.523 ( 0.684 -4.307 -1.526) 4.621 4.523 ( 0.684 -4.307 1.526) 4.621 4.575 ( -0.775 -5.023 -0.864) 5.156 4.575 ( -0.775 -5.023 0.864) 5.156 4.919 ( 1.424 0.162 -0.274) 1.459 4.919 ( 1.424 0.162 0.274) 1.459 4.962 ( -2.451 -1.533 -0.761) 2.989 4.962 ( -2.451 -1.533 0.761) 2.989 5.116 ( 0.775 -3.080 -0.598) 3.232 5.116 ( 0.775 -3.080 0.598) 3.232 5.220 ( 0.414 -2.643 -0.075) 2.676 5.220 ( 0.414 -2.643 0.075) 2.676 5.519 ( 1.700 8.916 -0.206) 9.079 5.519 ( 1.700 8.916 0.206) 9.079 5.556 ( -1.288 7.833 -0.212) 7.941 5.556 ( -1.288 7.833 0.212) 7.941 5.634 ( -0.362 -1.296 -2.142) 2.530 5.634 ( -0.362 -1.296 2.142) 2.530 5.861 ( -0.917 -0.465 -0.601) 1.191 5.861 ( -0.917 -0.465 0.601) 1.191 5.913 ( -0.942 4.395 -1.219) 4.657 5.913 ( -0.942 4.395 1.219) 4.657 5.972 ( 0.170 4.680 -0.737) 4.741 5.972 ( 0.170 4.680 0.737) 4.741 5.990 ( -1.129 5.119 -0.548) 5.270 5.990 ( -1.129 5.119 0.548) 5.270 6.099 ( 3.187 2.246 -2.093) 4.425 6.099 ( 3.187 2.246 2.093) 4.425 6.119 ( 1.247 0.805 -0.772) 1.673 6.119 ( 1.247 0.805 0.772) 1.673 6.187 ( -2.500 1.594 -3.612) 4.673 6.187 ( -2.500 1.594 3.612) 4.673 6.272 ( 0.087 5.394 -2.816) 6.085 6.272 ( 0.087 5.394 2.816) 6.085 6.367 ( -2.191 4.818 -2.127) 5.704 6.367 ( -2.191 4.818 2.127) 5.704 6.386 ( 1.157 5.270 -1.998) 5.753 6.386 ( 1.157 5.270 1.998) 5.753 6.436 ( 0.449 4.730 -1.062) 4.869 6.436 ( 0.449 4.730 1.062) 4.869 6.478 ( 0.754 1.226 -1.246) 1.904 6.478 ( 0.754 1.226 1.246) 1.904 6.513 ( -2.714 -0.604 -1.236) 3.043 6.513 ( -2.714 -0.604 1.236) 3.043 6.630 ( -0.925 4.746 -2.206) 5.314 6.630 ( -0.925 4.746 2.206) 5.314 6.664 ( 1.532 8.120 -0.802) 8.302 6.664 ( 1.532 8.120 0.802) 8.302 6.772 ( 0.702 2.699 -0.694) 2.873 6.772 ( 0.702 2.699 0.694) 2.873 6.808 ( -2.572 5.923 -1.527) 6.635 6.808 ( -2.572 5.923 1.527) 6.635 6.939 ( 2.965 2.458 -1.110) 4.008 6.939 ( 2.965 2.458 1.110) 4.008 7.007 ( 2.842 1.602 -1.353) 3.532 7.007 ( 2.842 1.602 1.353) 3.532 7.053 ( -1.602 1.306 -1.347) 2.467 7.053 ( -1.602 1.306 1.347) 2.467 7.110 ( 3.207 1.993 -1.351) 4.010 7.110 ( 3.207 1.993 1.351) 4.010 7.153 ( -0.254 2.546 -1.933) 3.207 7.153 ( -0.254 2.546 1.933) 3.207 7.278 ( -0.099 0.152 -1.070) 1.085 7.278 ( -0.099 0.152 1.070) 1.085 7.334 ( -1.902 1.974 -0.718) 2.834 7.334 ( -1.902 1.974 0.718) 2.834 7.399 ( 0.293 0.518 -1.264) 1.397 7.399 ( 0.293 0.518 1.264) 1.397 7.521 ( 1.339 -2.825 -0.600) 3.184 7.521 ( 1.339 -2.825 0.600) 3.184 7.558 ( 0.045 -1.445 -1.822) 2.325 7.558 ( 0.045 -1.445 1.822) 2.325 7.679 ( -1.797 1.382 -1.153) 2.543 7.679 ( -1.797 1.382 1.153) 2.543 7.794 ( -2.644 -0.260 -1.774) 3.195 7.794 ( -2.644 -0.260 1.774) 3.195 7.907 ( 2.546 -3.881 -0.856) 4.719 7.907 ( 2.546 -3.881 0.856) 4.719 8.054 ( -0.110 1.703 -1.022) 1.989 8.054 ( -0.110 1.703 1.022) 1.989 8.112 ( 0.136 -3.233 -1.905) 3.755 8.112 ( 0.136 -3.233 1.905) 3.755 8.199 ( -0.138 -5.596 -1.089) 5.702 8.199 ( -0.138 -5.596 1.089) 5.702 8.241 ( 0.823 -7.040 -2.134) 7.403 8.241 ( 0.823 -7.040 2.134) 7.403 8.269 ( -1.443 -2.986 -1.259) 3.547 8.269 ( -1.443 -2.986 1.259) 3.547 8.478 ( 1.296 -5.049 -3.584) 6.326 8.478 ( 1.296 -5.049 3.584) 6.326 8.525 ( -1.996 -2.444 -7.482) 8.121 8.525 ( -1.996 -2.444 7.482) 8.121 8.833 ( 5.236 -3.891 -4.788) 8.092 8.833 ( 5.236 -3.891 4.788) 8.092 8.959 ( -6.265 -5.737 -3.985) 9.384 8.959 ( -6.265 -5.737 3.985) 9.384 9.121 ( 0.205 -5.154 -1.199) 5.296 9.121 ( 0.205 -5.154 1.199) 5.296 9.134 ( -0.809 -6.481 -0.754) 6.574 9.134 ( -0.809 -6.481 0.754) 6.574 9.469 ( -1.252 -9.426 -0.076) 9.509 9.469 ( -1.252 -9.426 0.076) 9.509 9.614 ( 0.273 -9.715 -0.031) 9.719 9.614 ( 0.273 -9.715 0.031) 9.719 9.807 ( 4.245 -9.564 -0.642) 10.483 9.807 ( 4.245 -9.564 0.642) 10.483 9.884 ( -1.574 -11.463 -0.411) 11.578 9.884 ( -1.574 -11.463 0.411) 11.578 ======================= Grid point 57 (21/28) ======================= q-point: ( 0.00 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 0.000 15.209 -1.959) 15.335 1.399 ( 0.000 15.209 1.959) 15.335 1.495 ( 0.000 13.825 -6.936) 15.467 1.495 ( 0.000 13.825 6.936) 15.467 1.637 ( 0.000 11.783 -2.215) 11.989 1.637 ( 0.000 11.783 2.215) 11.989 1.749 ( 0.000 7.965 -2.476) 8.341 1.749 ( 0.000 7.965 2.476) 8.341 1.793 ( 0.000 5.553 -1.677) 5.800 1.793 ( 0.000 5.553 1.677) 5.800 1.946 ( 0.000 4.558 -3.134) 5.532 1.946 ( 0.000 4.558 3.134) 5.532 1.983 ( 0.000 2.620 -0.577) 2.683 1.983 ( 0.000 2.620 0.577) 2.683 2.077 ( 0.000 6.131 -1.063) 6.223 2.077 ( 0.000 6.131 1.063) 6.223 2.223 ( 0.000 3.245 -0.001) 3.245 2.223 ( 0.000 3.245 0.001) 3.245 2.234 ( 0.000 2.485 -3.665) 4.428 2.234 ( 0.000 2.485 3.665) 4.428 2.301 ( 0.000 2.854 -0.544) 2.905 2.301 ( 0.000 2.854 0.544) 2.905 2.368 ( 0.000 5.680 -3.866) 6.871 2.368 ( 0.000 5.680 3.866) 6.871 2.433 ( 0.000 5.976 -1.062) 6.069 2.433 ( 0.000 5.976 1.062) 6.069 2.502 ( 0.000 5.017 -0.742) 5.072 2.502 ( 0.000 5.017 0.742) 5.072 2.636 ( 0.000 12.622 -1.092) 12.669 2.636 ( 0.000 12.622 1.092) 12.669 2.651 ( 0.000 2.887 -0.398) 2.914 2.651 ( 0.000 2.887 0.398) 2.914 2.793 ( 0.000 0.394 -2.360) 2.392 2.793 ( 0.000 0.394 2.360) 2.392 2.887 ( 0.000 10.106 -0.665) 10.128 2.887 ( 0.000 10.106 0.665) 10.128 2.922 ( 0.000 8.369 -1.585) 8.518 2.922 ( 0.000 8.369 1.585) 8.518 2.942 ( 0.000 7.849 -4.572) 9.084 2.942 ( 0.000 7.849 4.572) 9.084 3.040 ( 0.000 0.524 -1.190) 1.300 3.040 ( 0.000 0.524 1.190) 1.300 3.122 ( 0.000 6.492 -1.499) 6.663 3.122 ( 0.000 6.492 1.499) 6.663 3.219 ( 0.000 11.252 -0.634) 11.270 3.219 ( 0.000 11.252 0.634) 11.270 3.286 ( 0.000 7.822 -0.570) 7.843 3.286 ( 0.000 7.822 0.570) 7.843 3.369 ( 0.000 4.091 -1.906) 4.513 3.369 ( 0.000 4.091 1.906) 4.513 3.411 ( 0.000 15.968 -4.853) 16.689 3.411 ( 0.000 15.968 4.853) 16.689 3.531 ( 0.000 9.972 -1.872) 10.146 3.531 ( 0.000 9.972 1.872) 10.146 3.609 ( 0.000 15.827 -0.691) 15.842 3.609 ( 0.000 15.827 0.691) 15.842 3.654 ( 0.000 8.571 -0.929) 8.622 3.654 ( 0.000 8.571 0.929) 8.622 3.774 ( 0.000 10.978 -1.580) 11.091 3.774 ( 0.000 10.978 1.580) 11.091 3.843 ( 0.000 12.430 -2.356) 12.651 3.843 ( 0.000 12.430 2.356) 12.651 3.863 ( 0.000 2.743 -1.927) 3.352 3.863 ( 0.000 2.743 1.927) 3.352 3.945 ( 0.000 0.735 -0.103) 0.742 3.945 ( 0.000 0.735 0.103) 0.742 3.972 ( 0.000 10.814 -0.986) 10.859 3.972 ( 0.000 10.814 0.986) 10.859 4.106 ( 0.000 -3.268 -2.932) 4.390 4.106 ( 0.000 -3.268 2.932) 4.390 4.225 ( 0.000 -7.133 -1.860) 7.372 4.225 ( 0.000 -7.133 1.860) 7.372 4.428 ( 0.000 -3.722 -2.290) 4.371 4.428 ( 0.000 -3.722 2.290) 4.371 4.495 ( 0.000 -4.235 -0.697) 4.292 4.495 ( 0.000 -4.235 0.697) 4.292 4.931 ( 0.000 0.182 -0.515) 0.546 4.931 ( 0.000 0.182 0.515) 0.546 4.976 ( 0.000 1.919 -1.363) 2.354 4.976 ( 0.000 1.919 1.363) 2.354 5.078 ( 0.000 -0.487 -0.704) 0.856 5.078 ( 0.000 -0.487 0.704) 0.856 5.164 ( 0.000 -1.649 -0.557) 1.740 5.164 ( 0.000 -1.649 0.557) 1.740 5.604 ( 0.000 -1.802 -1.402) 2.283 5.604 ( 0.000 -1.802 1.402) 2.283 5.671 ( 0.000 8.098 -1.194) 8.185 5.671 ( 0.000 8.098 1.194) 8.185 5.690 ( 0.000 4.734 -0.514) 4.762 5.690 ( 0.000 4.734 0.514) 4.762 5.879 ( 0.000 0.823 -2.511) 2.642 5.879 ( 0.000 0.823 2.511) 2.642 5.967 ( 0.000 0.115 -0.957) 0.964 5.967 ( 0.000 0.115 0.957) 0.964 6.027 ( 0.000 2.834 -1.502) 3.207 6.027 ( 0.000 2.834 1.502) 3.207 6.083 ( 0.000 -0.007 -1.161) 1.161 6.083 ( 0.000 -0.007 1.161) 1.161 6.090 ( 0.000 2.274 -1.139) 2.543 6.090 ( 0.000 2.274 1.139) 2.543 6.147 ( 0.000 0.950 -0.878) 1.294 6.147 ( 0.000 0.950 0.878) 1.294 6.182 ( 0.000 -3.405 -1.790) 3.847 6.182 ( 0.000 -3.405 1.790) 3.847 6.299 ( 0.000 -1.556 -3.903) 4.202 6.299 ( 0.000 -1.556 3.903) 4.202 6.416 ( 0.000 -0.033 -1.630) 1.630 6.416 ( 0.000 -0.033 1.630) 1.630 6.475 ( 0.000 3.667 -3.763) 5.254 6.475 ( 0.000 3.667 3.763) 5.254 6.501 ( 0.000 1.030 -3.177) 3.340 6.501 ( 0.000 1.030 3.177) 3.340 6.544 ( 0.000 2.344 -1.671) 2.879 6.544 ( 0.000 2.344 1.671) 2.879 6.574 ( 0.000 6.485 -2.374) 6.906 6.574 ( 0.000 6.485 2.374) 6.906 6.691 ( 0.000 2.235 -1.703) 2.810 6.691 ( 0.000 2.235 1.703) 2.810 6.774 ( 0.000 4.645 -2.815) 5.431 6.774 ( 0.000 4.645 2.815) 5.431 6.811 ( 0.000 3.418 -1.074) 3.582 6.811 ( 0.000 3.418 1.074) 3.582 6.917 ( 0.000 -1.036 -2.489) 2.696 6.917 ( 0.000 -1.036 2.489) 2.696 6.977 ( 0.000 5.935 -0.480) 5.954 6.977 ( 0.000 5.935 0.480) 5.954 7.038 ( 0.000 6.460 -0.955) 6.530 7.038 ( 0.000 6.460 0.955) 6.530 7.088 ( 0.000 1.507 -0.679) 1.653 7.088 ( 0.000 1.507 0.679) 1.653 7.136 ( 0.000 -1.504 -1.933) 2.449 7.136 ( 0.000 -1.504 1.933) 2.449 7.202 ( 0.000 5.326 -2.634) 5.942 7.202 ( 0.000 5.326 2.634) 5.942 7.273 ( 0.000 -0.201 -0.733) 0.760 7.273 ( 0.000 -0.201 0.733) 0.760 7.368 ( 0.000 -2.545 -1.193) 2.811 7.368 ( 0.000 -2.545 1.193) 2.811 7.437 ( 0.000 3.422 -3.456) 4.864 7.437 ( 0.000 3.422 3.456) 4.864 7.469 ( 0.000 -0.458 -2.657) 2.696 7.469 ( 0.000 -0.458 2.657) 2.696 7.540 ( 0.000 1.051 -1.478) 1.814 7.540 ( 0.000 1.051 1.478) 1.814 7.687 ( 0.000 -8.748 -0.423) 8.758 7.687 ( 0.000 -8.748 0.423) 8.758 7.725 ( 0.000 -1.545 -0.860) 1.768 7.725 ( 0.000 -1.545 0.860) 1.768 7.809 ( 0.000 -4.621 -2.247) 5.138 7.809 ( 0.000 -4.621 2.247) 5.138 7.916 ( 0.000 -9.002 -0.699) 9.029 7.916 ( 0.000 -9.002 0.699) 9.029 8.030 ( 0.000 -4.988 -1.918) 5.344 8.030 ( 0.000 -4.988 1.918) 5.344 8.099 ( 0.000 -4.524 -0.265) 4.532 8.099 ( 0.000 -4.524 0.265) 4.532 8.167 ( 0.000 -5.226 -0.523) 5.252 8.167 ( 0.000 -5.226 0.523) 5.252 8.251 ( 0.000 -0.312 -0.218) 0.381 8.251 ( 0.000 -0.312 0.218) 0.381 8.430 ( 0.000 5.828 -2.603) 6.383 8.430 ( 0.000 5.828 2.603) 6.383 8.570 ( 0.000 0.880 -8.770) 8.814 8.570 ( 0.000 0.880 8.770) 8.814 8.762 ( 0.000 1.262 -3.884) 4.084 8.762 ( 0.000 1.262 3.884) 4.084 8.899 ( 0.000 -4.558 -2.425) 5.163 8.899 ( 0.000 -4.558 2.425) 5.163 9.011 ( 0.000 -5.355 -0.283) 5.362 9.011 ( 0.000 -5.355 0.283) 5.362 9.075 ( 0.000 -1.604 -0.157) 1.611 9.075 ( 0.000 -1.604 0.157) 1.611 9.304 ( 0.000 -9.468 -2.328) 9.750 9.304 ( 0.000 -9.468 2.328) 9.750 9.419 ( 0.000 -8.549 -1.308) 8.648 9.419 ( 0.000 -8.549 1.308) 8.648 9.615 ( 0.000 -6.076 -0.368) 6.087 9.615 ( 0.000 -6.076 0.368) 6.087 9.683 ( 0.000 -10.325 -0.061) 10.325 9.683 ( 0.000 -10.325 0.061) 10.325 ======================= Grid point 59 (22/28) ======================= q-point: ( 0.33 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 0.962 13.618 -1.941) 13.790 1.410 ( 0.962 13.618 1.941) 13.790 1.534 ( 0.860 11.837 -3.318) 12.323 1.534 ( 0.860 11.837 3.318) 12.323 1.612 ( 1.552 13.040 -4.374) 13.841 1.612 ( 1.552 13.040 4.374) 13.841 1.765 ( -3.100 6.715 -3.799) 8.315 1.765 ( -3.100 6.715 3.799) 8.315 1.807 ( -0.363 7.114 -4.520) 8.436 1.807 ( -0.363 7.114 4.520) 8.436 1.929 ( 5.355 6.278 -2.196) 8.539 1.929 ( 5.355 6.278 2.196) 8.539 1.997 ( 1.012 3.487 -0.806) 3.720 1.997 ( 1.012 3.487 0.806) 3.720 2.097 ( -1.942 4.350 -3.235) 5.759 2.097 ( -1.942 4.350 3.235) 5.759 2.162 ( -3.261 4.499 -2.474) 6.082 2.162 ( -3.261 4.499 2.474) 6.082 2.222 ( -1.644 2.251 -1.564) 3.197 2.222 ( -1.644 2.251 1.564) 3.197 2.321 ( 2.748 2.498 -3.183) 4.891 2.321 ( 2.748 2.498 3.183) 4.891 2.378 ( -2.148 3.809 -4.119) 6.007 2.378 ( -2.148 3.809 4.119) 6.007 2.454 ( 2.541 2.751 -3.417) 5.070 2.454 ( 2.541 2.751 3.417) 5.070 2.548 ( 6.819 5.435 -2.302) 9.019 2.548 ( 6.819 5.435 2.302) 9.019 2.599 ( -2.593 8.627 -1.420) 9.120 2.599 ( -2.593 8.627 1.420) 9.120 2.690 ( -1.357 6.098 -2.100) 6.591 2.690 ( -1.357 6.098 2.100) 6.591 2.793 ( -1.493 2.250 -2.723) 3.835 2.793 ( -1.493 2.250 2.723) 3.835 2.837 ( -4.239 8.728 -0.376) 9.710 2.837 ( -4.239 8.728 0.376) 9.710 2.870 ( 0.102 1.836 -0.382) 1.878 2.870 ( 0.102 1.836 0.382) 1.878 2.929 ( 0.328 14.179 -1.876) 14.306 2.929 ( 0.328 14.179 1.876) 14.306 3.014 ( -1.501 9.866 -3.657) 10.628 3.014 ( -1.501 9.866 3.657) 10.628 3.093 ( -3.028 7.477 -5.120) 9.555 3.093 ( -3.028 7.477 5.120) 9.555 3.216 ( 1.438 12.222 -2.638) 12.586 3.216 ( 1.438 12.222 2.638) 12.586 3.288 ( -0.570 7.755 -3.672) 8.599 3.288 ( -0.570 7.755 3.672) 8.599 3.417 ( 3.043 8.775 -2.522) 9.624 3.417 ( 3.043 8.775 2.522) 9.624 3.462 ( 1.665 10.809 -2.717) 11.269 3.462 ( 1.665 10.809 2.717) 11.269 3.509 ( -1.595 9.603 -1.087) 9.795 3.509 ( -1.595 9.603 1.087) 9.795 3.592 ( 0.766 11.919 -2.218) 12.148 3.592 ( 0.766 11.919 2.218) 12.148 3.688 ( 1.970 8.041 -2.290) 8.590 3.688 ( 1.970 8.041 2.290) 8.590 3.749 ( -3.208 7.212 -2.192) 8.192 3.749 ( -3.208 7.212 2.192) 8.192 3.839 ( 2.565 10.416 -1.146) 10.789 3.839 ( 2.565 10.416 1.146) 10.789 3.909 ( 0.149 7.579 -1.895) 7.814 3.909 ( 0.149 7.579 1.895) 7.814 3.956 ( 0.548 9.482 -0.783) 9.530 3.956 ( 0.548 9.482 0.783) 9.530 3.975 ( 0.656 -2.148 -0.515) 2.304 3.975 ( 0.656 -2.148 0.515) 2.304 4.091 ( -0.586 -0.889 -1.630) 1.947 4.091 ( -0.586 -0.889 1.630) 1.947 4.214 ( -0.791 -5.737 -1.280) 5.931 4.214 ( -0.791 -5.737 1.280) 5.931 4.442 ( 1.119 -3.787 -1.942) 4.400 4.442 ( 1.119 -3.787 1.942) 4.400 4.482 ( -1.046 -4.325 -1.117) 4.588 4.482 ( -1.046 -4.325 1.117) 4.588 4.927 ( -0.231 0.011 -0.200) 0.306 4.927 ( -0.231 0.011 0.200) 0.306 4.964 ( -0.727 2.082 -0.699) 2.314 4.964 ( -0.727 2.082 0.699) 2.314 5.078 ( -0.000 -0.875 -0.377) 0.953 5.078 ( -0.000 -0.875 0.377) 0.953 5.179 ( 0.805 -1.540 -0.278) 1.759 5.179 ( 0.805 -1.540 0.278) 1.759 5.604 ( 0.026 -1.602 -0.692) 1.746 5.604 ( 0.026 -1.602 0.692) 1.746 5.681 ( 0.568 6.582 -0.795) 6.654 5.681 ( 0.568 6.582 0.795) 6.654 5.694 ( 0.262 6.445 -0.269) 6.456 5.694 ( 0.262 6.445 0.269) 6.456 5.861 ( -1.015 1.277 -1.193) 2.020 5.861 ( -1.015 1.277 1.193) 2.020 5.955 ( -0.550 1.472 -0.988) 1.856 5.955 ( -0.550 1.472 0.988) 1.856 6.034 ( 0.306 1.178 -0.454) 1.299 6.034 ( 0.306 1.178 0.454) 1.299 6.070 ( -0.561 1.662 -0.967) 2.003 6.070 ( -0.561 1.662 0.967) 2.003 6.124 ( 0.822 0.291 -1.498) 1.733 6.124 ( 0.822 0.291 1.498) 1.733 6.136 ( 0.675 0.766 -0.468) 1.123 6.136 ( 0.675 0.766 0.468) 1.123 6.173 ( -0.847 -2.251 -1.799) 3.004 6.173 ( -0.847 -2.251 1.799) 3.004 6.286 ( -1.435 -1.934 -2.014) 3.140 6.286 ( -1.435 -1.934 2.014) 3.140 6.415 ( 0.320 -2.969 -0.950) 3.134 6.415 ( 0.320 -2.969 0.950) 3.134 6.478 ( 0.842 4.594 -1.063) 4.790 6.478 ( 0.842 4.594 1.063) 4.790 6.494 ( -0.181 3.745 -0.722) 3.818 6.494 ( -0.181 3.745 0.722) 3.818 6.544 ( 0.094 4.931 -2.313) 5.447 6.544 ( 0.094 4.931 2.313) 5.447 6.588 ( -0.262 5.702 -2.474) 6.221 6.588 ( -0.262 5.702 2.474) 6.221 6.694 ( -0.226 1.980 -0.270) 2.011 6.694 ( -0.226 1.980 0.270) 2.011 6.777 ( -0.598 1.282 -0.683) 1.571 6.777 ( -0.598 1.282 0.683) 1.571 6.815 ( 3.394 5.063 -3.567) 7.062 6.815 ( 3.394 5.063 3.567) 7.062 6.922 ( -4.085 3.953 -1.183) 5.806 6.922 ( -4.085 3.953 1.183) 5.806 6.990 ( 1.878 0.510 -1.120) 2.246 6.990 ( 1.878 0.510 1.120) 2.246 7.040 ( 1.533 3.374 -1.548) 4.016 7.040 ( 1.533 3.374 1.548) 4.016 7.095 ( 2.157 2.333 -1.112) 3.366 7.095 ( 2.157 2.333 1.112) 3.366 7.160 ( 0.092 1.433 -1.505) 2.080 7.160 ( 0.092 1.433 1.505) 2.080 7.182 ( -0.179 2.366 -1.664) 2.898 7.182 ( -0.179 2.366 1.664) 2.898 7.263 ( -2.735 -1.845 -0.783) 3.390 7.263 ( -2.735 -1.845 0.783) 3.390 7.368 ( -0.131 0.876 -0.599) 1.069 7.368 ( -0.131 0.876 0.599) 1.069 7.428 ( 0.023 1.862 -2.465) 3.089 7.428 ( 0.023 1.862 2.465) 3.089 7.459 ( -0.230 -2.330 -1.149) 2.608 7.459 ( -0.230 -2.330 1.149) 2.608 7.544 ( 0.211 0.730 -2.252) 2.377 7.544 ( 0.211 0.730 2.252) 2.377 7.690 ( 1.274 -3.054 -1.307) 3.558 7.690 ( 1.274 -3.054 1.307) 3.558 7.739 ( -2.563 -5.919 -3.716) 7.444 7.739 ( -2.563 -5.919 3.716) 7.444 7.802 ( 2.575 -4.035 -1.011) 4.892 7.802 ( 2.575 -4.035 1.011) 4.892 7.973 ( 2.874 -6.690 -1.752) 7.489 7.973 ( 2.874 -6.690 1.752) 7.489 8.033 ( 0.996 -5.147 -1.449) 5.439 8.033 ( 0.996 -5.147 1.449) 5.439 8.103 ( -2.226 -4.689 -1.828) 5.503 8.103 ( -2.226 -4.689 1.828) 5.503 8.115 ( -1.122 -6.133 -1.896) 6.516 8.115 ( -1.122 -6.133 1.896) 6.516 8.228 ( -1.857 0.974 -0.403) 2.135 8.228 ( -1.857 0.974 0.403) 2.135 8.464 ( 2.867 4.224 -4.006) 6.489 8.464 ( 2.867 4.224 4.006) 6.489 8.533 ( -3.130 1.677 -7.183) 8.013 8.533 ( -3.130 1.677 7.183) 8.013 8.803 ( 3.249 0.405 -4.687) 5.717 8.803 ( 3.249 0.405 4.687) 5.717 8.872 ( -2.257 -2.767 -4.207) 5.518 8.872 ( -2.257 -2.767 4.207) 5.518 9.015 ( -0.033 -4.662 -1.867) 5.022 9.015 ( -0.033 -4.662 1.867) 5.022 9.048 ( -1.509 -2.467 -1.104) 3.096 9.048 ( -1.509 -2.467 1.104) 3.096 9.286 ( -0.847 -8.715 -1.227) 8.842 9.286 ( -0.847 -8.715 1.227) 8.842 9.431 ( 0.595 -8.651 -0.598) 8.692 9.431 ( 0.595 -8.651 0.598) 8.692 9.638 ( 1.587 -7.764 -0.101) 7.925 9.638 ( 1.587 -7.764 0.101) 7.925 9.674 ( -0.846 -9.694 -0.189) 9.733 9.674 ( -0.846 -9.694 0.189) 9.733 ======================= Grid point 63 (23/28) ======================= q-point: ( 0.00 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 0.000 9.766 -0.001) 9.766 1.642 ( 0.000 9.766 0.001) 9.766 1.712 ( 0.000 8.407 -3.983) 9.302 1.712 ( 0.000 8.407 3.983) 9.302 1.839 ( 0.000 7.926 -1.563) 8.079 1.839 ( 0.000 7.926 1.563) 8.079 1.882 ( 0.000 3.847 -1.839) 4.264 1.882 ( 0.000 3.847 1.839) 4.264 1.929 ( 0.000 9.333 -1.723) 9.491 1.929 ( 0.000 9.333 1.723) 9.491 2.005 ( 0.000 2.566 -3.405) 4.263 2.005 ( 0.000 2.566 3.405) 4.263 2.047 ( 0.000 3.547 -2.524) 4.354 2.047 ( 0.000 3.547 2.524) 4.354 2.179 ( 0.000 4.481 -3.096) 5.447 2.179 ( 0.000 4.481 3.096) 5.447 2.246 ( 0.000 -0.465 -2.065) 2.117 2.246 ( 0.000 -0.465 2.065) 2.117 2.281 ( 0.000 1.717 -2.005) 2.640 2.281 ( 0.000 1.717 2.005) 2.640 2.341 ( 0.000 1.527 -4.789) 5.027 2.341 ( 0.000 1.527 4.789) 5.027 2.445 ( 0.000 2.742 -3.876) 4.747 2.445 ( 0.000 2.742 3.876) 4.747 2.485 ( 0.000 0.744 -5.925) 5.972 2.485 ( 0.000 0.744 5.925) 5.972 2.568 ( 0.000 0.664 -1.559) 1.695 2.568 ( 0.000 0.664 1.559) 1.695 2.665 ( 0.000 0.631 -1.019) 1.198 2.665 ( 0.000 0.631 1.019) 1.198 2.744 ( 0.000 0.722 -0.151) 0.738 2.744 ( 0.000 0.722 0.151) 0.738 2.785 ( 0.000 -0.115 -2.378) 2.380 2.785 ( 0.000 -0.115 2.378) 2.380 2.892 ( 0.000 -3.198 -3.660) 4.861 2.892 ( 0.000 -3.198 3.660) 4.861 3.006 ( 0.000 -0.546 -0.621) 0.827 3.006 ( 0.000 -0.546 0.621) 0.827 3.040 ( 0.000 1.169 -6.440) 6.545 3.040 ( 0.000 1.169 6.440) 6.545 3.152 ( 0.000 -0.157 -5.669) 5.671 3.152 ( 0.000 -0.157 5.669) 5.671 3.193 ( 0.000 2.888 -2.012) 3.520 3.193 ( 0.000 2.888 2.012) 3.520 3.240 ( 0.000 -0.434 -2.110) 2.154 3.240 ( 0.000 -0.434 2.110) 2.154 3.350 ( 0.000 -1.856 -2.502) 3.115 3.350 ( 0.000 -1.856 2.502) 3.115 3.456 ( 0.000 -6.185 -3.160) 6.946 3.456 ( 0.000 -6.185 3.160) 6.946 3.513 ( 0.000 9.026 -3.447) 9.662 3.513 ( 0.000 9.026 3.447) 9.662 3.662 ( 0.000 -5.499 -1.236) 5.636 3.662 ( 0.000 -5.499 1.236) 5.636 3.699 ( 0.000 2.138 -1.423) 2.568 3.699 ( 0.000 2.138 1.423) 2.568 3.847 ( 0.000 11.584 -2.875) 11.935 3.847 ( 0.000 11.584 2.875) 11.935 3.967 ( 0.000 15.256 -2.325) 15.432 3.967 ( 0.000 15.256 2.325) 15.432 4.001 ( 0.000 5.800 -2.590) 6.352 4.001 ( 0.000 5.800 2.590) 6.352 4.065 ( 0.000 6.053 -0.739) 6.098 4.065 ( 0.000 6.053 0.739) 6.098 4.106 ( 0.000 16.210 -2.302) 16.373 4.106 ( 0.000 16.210 2.302) 16.373 4.250 ( 0.000 6.305 -2.569) 6.809 4.250 ( 0.000 6.305 2.569) 6.809 4.307 ( 0.000 20.908 -0.459) 20.913 4.307 ( 0.000 20.908 0.459) 20.913 4.342 ( 0.000 16.894 -0.370) 16.898 4.342 ( 0.000 16.894 0.370) 16.898 4.407 ( 0.000 4.482 -0.079) 4.483 4.407 ( 0.000 4.482 0.079) 4.483 4.430 ( 0.000 -0.396 -0.059) 0.400 4.430 ( 0.000 -0.396 0.059) 0.400 4.926 ( 0.000 0.141 -2.798) 2.802 4.926 ( 0.000 0.141 2.798) 2.802 5.032 ( 0.000 1.965 -0.783) 2.116 5.032 ( 0.000 1.965 0.783) 2.116 5.094 ( 0.000 2.752 -0.176) 2.757 5.094 ( 0.000 2.752 0.176) 2.757 5.150 ( 0.000 0.174 -0.643) 0.666 5.150 ( 0.000 0.174 0.643) 0.666 5.578 ( 0.000 -0.391 -0.828) 0.916 5.578 ( 0.000 -0.391 0.828) 0.916 5.742 ( 0.000 1.043 -0.822) 1.328 5.742 ( 0.000 1.043 0.822) 1.328 5.810 ( 0.000 5.870 -2.238) 6.282 5.810 ( 0.000 5.870 2.238) 6.282 5.908 ( 0.000 1.426 -2.666) 3.023 5.908 ( 0.000 1.426 2.666) 3.023 5.971 ( 0.000 -0.609 -1.570) 1.684 5.971 ( 0.000 -0.609 1.570) 1.684 6.040 ( 0.000 -4.380 -0.826) 4.457 6.040 ( 0.000 -4.380 0.826) 4.457 6.052 ( 0.000 -0.466 -0.984) 1.089 6.052 ( 0.000 -0.466 0.984) 1.089 6.075 ( 0.000 -3.441 -1.668) 3.824 6.075 ( 0.000 -3.441 1.668) 3.825 6.133 ( 0.000 0.903 -1.562) 1.804 6.133 ( 0.000 0.903 1.562) 1.804 6.152 ( 0.000 -0.808 -0.973) 1.264 6.152 ( 0.000 -0.808 0.973) 1.264 6.246 ( 0.000 -3.087 -3.939) 5.005 6.246 ( 0.000 -3.087 3.939) 5.005 6.404 ( 0.000 -0.152 -0.814) 0.828 6.404 ( 0.000 -0.152 0.814) 0.828 6.503 ( 0.000 0.297 -2.884) 2.900 6.503 ( 0.000 0.297 2.884) 2.900 6.542 ( 0.000 1.498 -0.439) 1.561 6.542 ( 0.000 1.498 0.439) 1.561 6.589 ( 0.000 1.938 -0.336) 1.967 6.589 ( 0.000 1.938 0.336) 1.967 6.691 ( 0.000 5.050 -1.934) 5.408 6.691 ( 0.000 5.050 1.934) 5.408 6.727 ( 0.000 1.438 -0.371) 1.485 6.727 ( 0.000 1.438 0.371) 1.485 6.828 ( 0.000 0.545 -0.317) 0.631 6.828 ( 0.000 0.545 0.317) 0.631 6.857 ( 0.000 0.784 -4.593) 4.659 6.857 ( 0.000 0.784 4.593) 4.659 6.900 ( 0.000 -0.746 -2.808) 2.905 6.900 ( 0.000 -0.746 2.808) 2.905 7.009 ( 0.000 -1.468 -1.395) 2.025 7.009 ( 0.000 -1.468 1.395) 2.025 7.088 ( 0.000 -1.665 -0.804) 1.849 7.088 ( 0.000 -1.665 0.804) 1.849 7.112 ( 0.000 0.445 -2.984) 3.017 7.112 ( 0.000 0.445 2.984) 3.017 7.164 ( 0.000 3.361 -2.046) 3.935 7.164 ( 0.000 3.361 2.046) 3.935 7.230 ( 0.000 -2.076 -2.802) 3.487 7.230 ( 0.000 -2.076 2.802) 3.487 7.290 ( 0.000 2.550 -1.754) 3.095 7.290 ( 0.000 2.550 1.754) 3.095 7.372 ( 0.000 2.129 -0.211) 2.140 7.372 ( 0.000 2.129 0.211) 2.140 7.396 ( 0.000 -4.961 -2.782) 5.688 7.396 ( 0.000 -4.961 2.782) 5.688 7.515 ( 0.000 2.318 -2.054) 3.097 7.515 ( 0.000 2.318 2.054) 3.097 7.542 ( 0.000 -3.416 -1.205) 3.622 7.542 ( 0.000 -3.416 1.205) 3.622 7.596 ( 0.000 1.145 -0.273) 1.178 7.596 ( 0.000 1.145 0.273) 1.178 7.608 ( 0.000 -4.921 -1.544) 5.158 7.608 ( 0.000 -4.921 1.544) 5.158 7.769 ( 0.000 0.689 -1.569) 1.713 7.769 ( 0.000 0.689 1.569) 1.713 7.833 ( 0.000 -0.977 -2.317) 2.514 7.833 ( 0.000 -0.977 2.317) 2.514 7.908 ( 0.000 -6.766 -0.332) 6.774 7.908 ( 0.000 -6.766 0.332) 6.774 8.051 ( 0.000 -3.065 -0.416) 3.093 8.051 ( 0.000 -3.065 0.416) 3.093 8.072 ( 0.000 -0.023 -0.591) 0.592 8.072 ( 0.000 -0.023 0.591) 0.592 8.280 ( 0.000 0.378 -0.643) 0.746 8.280 ( 0.000 0.378 0.643) 0.746 8.570 ( 0.000 6.959 -0.255) 6.964 8.570 ( 0.000 6.959 0.255) 6.964 8.589 ( 0.000 1.939 -4.077) 4.514 8.589 ( 0.000 1.939 4.077) 4.514 8.775 ( 0.000 -0.081 -0.569) 0.574 8.775 ( 0.000 -0.081 0.569) 0.574 8.891 ( 0.000 2.902 -1.662) 3.345 8.891 ( 0.000 2.902 1.662) 3.345 8.938 ( 0.000 -1.699 -1.969) 2.601 8.938 ( 0.000 -1.699 1.969) 2.601 9.080 ( 0.000 1.754 -1.243) 2.149 9.080 ( 0.000 1.754 1.243) 2.149 9.155 ( 0.000 -5.283 -3.401) 6.283 9.155 ( 0.000 -5.283 3.401) 6.283 9.282 ( 0.000 -5.484 -1.281) 5.632 9.282 ( 0.000 -5.484 1.281) 5.632 9.507 ( 0.000 -5.274 -0.012) 5.274 9.507 ( 0.000 -5.274 0.012) 5.274 9.515 ( 0.000 -6.423 -0.084) 6.423 9.515 ( 0.000 -6.423 0.084) 6.423 ======================= Grid point 65 (24/28) ======================= q-point: ( 0.33 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 0.015 9.763 -0.733) 9.791 1.639 ( 0.015 9.763 0.733) 9.791 1.719 ( 0.227 7.241 -2.005) 7.517 1.719 ( 0.227 7.241 2.005) 7.517 1.828 ( 0.116 8.337 -2.602) 8.734 1.828 ( 0.116 8.337 2.602) 8.734 1.870 ( -1.774 4.443 -2.670) 5.478 1.870 ( -1.774 4.443 2.670) 5.478 1.942 ( -0.317 5.919 -1.848) 6.208 1.942 ( -0.317 5.919 1.848) 6.208 2.036 ( 4.499 4.716 -0.572) 6.543 2.036 ( 4.499 4.716 0.572) 6.543 2.066 ( 1.389 2.951 -2.073) 3.865 2.066 ( 1.389 2.951 2.073) 3.865 2.184 ( 0.060 5.165 -2.304) 5.656 2.184 ( 0.060 5.165 2.304) 5.656 2.243 ( -1.110 1.136 -2.014) 2.565 2.243 ( -1.110 1.136 2.014) 2.565 2.261 ( -4.261 3.744 -0.551) 5.699 2.261 ( -4.261 3.744 0.551) 5.699 2.331 ( 3.129 -0.606 -1.291) 3.439 2.331 ( 3.129 -0.606 1.291) 3.439 2.422 ( -3.134 1.359 -0.655) 3.478 2.422 ( -3.134 1.359 0.655) 3.478 2.478 ( -0.195 0.493 -2.801) 2.851 2.478 ( -0.195 0.493 2.801) 2.851 2.591 ( 5.012 0.191 -4.037) 6.438 2.591 ( 5.012 0.191 4.037) 6.438 2.678 ( -3.819 0.688 -1.053) 4.021 2.678 ( -3.819 0.688 1.054) 4.021 2.770 ( 2.712 -0.519 -4.401) 5.196 2.770 ( 2.712 -0.519 4.401) 5.196 2.782 ( -0.132 2.056 -2.825) 3.497 2.782 ( -0.132 2.056 2.825) 3.497 2.868 ( -0.068 -0.999 -0.461) 1.102 2.868 ( -0.068 -0.999 0.461) 1.102 2.952 ( -3.304 1.175 -1.004) 3.648 2.952 ( -3.304 1.175 1.004) 3.648 3.088 ( 2.028 3.589 -1.446) 4.369 3.088 ( 2.028 3.589 1.446) 4.369 3.113 ( -1.773 -1.222 -1.642) 2.708 3.113 ( -1.773 -1.222 1.642) 2.708 3.239 ( 1.892 3.798 -2.134) 4.750 3.239 ( 1.892 3.798 2.134) 4.750 3.275 ( 3.357 -3.704 -2.581) 5.626 3.275 ( 3.357 -3.704 2.581) 5.626 3.337 ( -1.561 -1.919 -2.305) 3.381 3.337 ( -1.561 -1.919 2.305) 3.381 3.428 ( -1.629 -9.662 -3.111) 10.280 3.428 ( -1.629 -9.662 3.111) 10.280 3.491 ( -2.021 8.825 -1.899) 9.250 3.491 ( -2.021 8.825 1.899) 9.250 3.648 ( -0.307 -5.403 -0.501) 5.435 3.648 ( -0.307 -5.403 0.501) 5.435 3.687 ( -0.797 2.334 -0.768) 2.583 3.687 ( -0.797 2.334 0.768) 2.583 3.841 ( -0.227 12.477 -1.404) 12.558 3.841 ( -0.227 12.477 1.404) 12.558 3.930 ( -1.077 13.484 -0.515) 13.537 3.930 ( -1.077 13.484 0.515) 13.537 4.024 ( 1.001 6.874 -1.602) 7.129 4.024 ( 1.001 6.874 1.602) 7.129 4.111 ( 1.173 7.053 -1.728) 7.356 4.111 ( 1.173 7.053 1.728) 7.356 4.159 ( 4.220 13.370 -0.476) 14.028 4.159 ( 4.220 13.370 0.476) 14.028 4.263 ( 0.699 11.346 -1.547) 11.472 4.263 ( 0.699 11.346 1.547) 11.472 4.292 ( -0.822 20.184 -0.620) 20.210 4.292 ( -0.822 20.184 0.620) 20.210 4.325 ( -1.311 16.951 -0.267) 17.003 4.325 ( -1.311 16.951 0.267) 17.003 4.402 ( -0.458 2.078 -0.536) 2.195 4.402 ( -0.458 2.078 0.536) 2.195 4.422 ( -0.485 0.682 -0.279) 0.882 4.422 ( -0.485 0.682 0.279) 0.882 4.931 ( 0.386 0.611 -1.557) 1.716 4.931 ( 0.386 0.611 1.557) 1.716 5.013 ( -1.374 2.062 -0.929) 2.646 5.013 ( -1.374 2.062 0.929) 2.646 5.082 ( -0.423 1.349 -0.227) 1.432 5.082 ( -0.423 1.349 0.227) 1.432 5.166 ( 0.756 0.389 -0.176) 0.868 5.166 ( 0.756 0.389 0.176) 0.868 5.582 ( 0.224 -0.316 -0.513) 0.642 5.582 ( 0.224 -0.316 0.513) 0.642 5.745 ( 0.145 1.382 -0.498) 1.476 5.745 ( 0.145 1.382 0.498) 1.476 5.815 ( 0.177 4.860 -1.292) 5.032 5.815 ( 0.177 4.860 1.292) 5.032 5.916 ( 0.716 3.375 -0.877) 3.560 5.916 ( 0.716 3.375 0.877) 3.560 5.979 ( 0.681 -0.135 -0.972) 1.195 5.979 ( 0.681 -0.135 0.972) 1.195 6.016 ( -1.475 -3.073 -0.475) 3.442 6.016 ( -1.475 -3.073 0.475) 3.442 6.046 ( -0.738 -3.196 -0.645) 3.343 6.046 ( -0.738 -3.196 0.645) 3.343 6.086 ( 1.071 -3.186 -1.910) 3.866 6.086 ( 1.071 -3.186 1.910) 3.866 6.128 ( -0.025 -0.175 -0.504) 0.535 6.128 ( -0.025 -0.175 0.504) 0.535 6.147 ( -1.193 -0.555 -1.706) 2.154 6.147 ( -1.193 -0.555 1.706) 2.154 6.268 ( 2.264 -0.563 -1.738) 2.909 6.268 ( 2.264 -0.563 1.738) 2.909 6.363 ( -2.972 -1.301 -1.106) 3.427 6.363 ( -2.972 -1.301 1.106) 3.427 6.525 ( 1.406 0.549 -1.058) 1.843 6.525 ( 1.406 0.549 1.058) 1.843 6.547 ( 0.268 1.311 -0.528) 1.439 6.547 ( 0.268 1.311 0.528) 1.439 6.619 ( 1.981 2.707 -1.254) 3.581 6.619 ( 1.981 2.707 1.254) 3.581 6.685 ( -0.785 3.704 -1.797) 4.191 6.685 ( -0.785 3.704 1.797) 4.191 6.729 ( -0.285 1.689 -0.757) 1.873 6.729 ( -0.285 1.689 0.757) 1.873 6.797 ( -1.564 0.944 -1.319) 2.253 6.797 ( -1.564 0.944 1.319) 2.253 6.877 ( 2.629 0.712 -3.380) 4.341 6.877 ( 2.629 0.712 3.380) 4.341 6.932 ( 0.009 -2.240 -2.260) 3.182 6.932 ( 0.009 -2.240 2.260) 3.182 6.991 ( -0.031 -0.584 -2.370) 2.441 6.991 ( -0.031 -0.584 2.370) 2.441 7.057 ( -2.393 -2.292 -2.497) 4.149 7.057 ( -2.393 -2.292 2.497) 4.149 7.113 ( 0.742 -0.054 -1.602) 1.767 7.113 ( 0.742 -0.054 1.602) 1.767 7.163 ( -1.432 -0.339 -2.318) 2.745 7.163 ( -1.432 -0.339 2.318) 2.745 7.235 ( 1.036 1.166 -1.839) 2.411 7.235 ( 1.036 1.166 1.839) 2.411 7.268 ( -1.095 1.899 -2.288) 3.168 7.268 ( -1.095 1.899 2.288) 3.168 7.372 ( -0.088 -0.516 -0.378) 0.646 7.372 ( -0.088 -0.516 0.378) 0.646 7.396 ( -0.226 -0.469 -1.569) 1.653 7.396 ( -0.226 -0.469 1.569) 1.653 7.500 ( -0.725 2.677 -1.620) 3.212 7.500 ( -0.725 2.677 1.620) 3.212 7.557 ( 1.089 -2.337 -1.020) 2.773 7.557 ( 1.089 -2.337 1.020) 2.773 7.580 ( -1.018 -4.167 -0.711) 4.348 7.580 ( -1.018 -4.167 0.711) 4.348 7.620 ( 0.305 -1.550 -1.365) 2.088 7.620 ( 0.305 -1.550 1.365) 2.088 7.802 ( 3.061 0.967 -3.060) 4.435 7.802 ( 3.061 0.967 3.060) 4.435 7.880 ( 1.288 -2.745 -3.370) 4.533 7.880 ( 1.288 -2.745 3.370) 4.533 7.903 ( 0.479 -6.449 -1.765) 6.703 7.903 ( 0.479 -6.449 1.765) 6.703 8.014 ( -2.908 -1.654 -0.671) 3.412 8.014 ( -2.908 -1.654 0.671) 3.412 8.089 ( 2.105 0.385 -1.327) 2.517 8.089 ( 2.105 0.385 1.327) 2.517 8.252 ( -2.385 -0.088 -0.224) 2.397 8.252 ( -2.385 -0.088 0.224) 2.397 8.570 ( -0.447 5.148 -0.633) 5.206 8.570 ( -0.447 5.148 0.633) 5.206 8.579 ( -0.087 3.592 -2.879) 4.604 8.579 ( -0.087 3.592 2.879) 4.604 8.811 ( 2.899 0.222 -2.678) 3.953 8.811 ( 2.899 0.222 2.678) 3.953 8.867 ( -2.096 1.324 -4.074) 4.769 8.867 ( -2.096 1.324 4.074) 4.769 8.969 ( 2.532 0.163 -3.936) 4.683 8.969 ( 2.532 0.163 3.936) 4.683 9.036 ( -3.443 0.934 -2.057) 4.118 9.036 ( -3.443 0.934 2.057) 4.118 9.154 ( -0.114 -4.281 -1.637) 4.585 9.154 ( -0.114 -4.281 1.637) 4.585 9.289 ( 0.373 -5.711 -0.785) 5.777 9.289 ( 0.373 -5.711 0.785) 5.777 9.505 ( -0.029 -5.952 -0.039) 5.952 9.505 ( -0.029 -5.952 0.039) 5.952 9.521 ( 0.318 -5.777 -0.057) 5.786 9.521 ( 0.318 -5.777 0.057) 5.786 ======================= Grid point 69 (25/28) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 0.000 5.873 -0.168) 5.876 1.790 ( 0.000 5.873 0.168) 5.876 1.830 ( 0.000 3.859 -1.529) 4.151 1.830 ( 0.000 3.859 1.529) 4.151 1.922 ( 0.000 1.933 -0.155) 1.940 1.922 ( 0.000 1.933 0.155) 1.940 1.953 ( 0.000 3.012 -0.688) 3.089 1.953 ( 0.000 3.012 0.688) 3.089 2.037 ( 0.000 2.507 -3.853) 4.597 2.037 ( 0.000 2.507 3.853) 4.597 2.087 ( 0.000 2.561 -1.037) 2.763 2.087 ( 0.000 2.561 1.037) 2.763 2.095 ( 0.000 1.791 -0.200) 1.803 2.095 ( 0.000 1.791 0.200) 1.803 2.214 ( 0.000 -1.015 -1.300) 1.650 2.214 ( 0.000 -1.015 1.300) 1.650 2.250 ( 0.000 0.196 -2.386) 2.394 2.250 ( 0.000 0.196 2.386) 2.394 2.279 ( 0.000 -1.400 -0.549) 1.504 2.279 ( 0.000 -1.400 0.549) 1.504 2.364 ( 0.000 2.521 -4.259) 4.949 2.364 ( 0.000 2.521 4.259) 4.949 2.503 ( 0.000 2.592 -1.493) 2.991 2.503 ( 0.000 2.592 1.493) 2.991 2.513 ( 0.000 4.211 -1.257) 4.394 2.513 ( 0.000 4.211 1.257) 4.394 2.597 ( 0.000 2.941 -0.784) 3.043 2.597 ( 0.000 2.941 0.784) 3.043 2.659 ( 0.000 -1.427 -0.684) 1.583 2.659 ( 0.000 -1.427 0.684) 1.583 2.751 ( 0.000 0.482 -0.164) 0.509 2.751 ( 0.000 0.482 0.164) 0.509 2.759 ( 0.000 -2.011 -0.643) 2.111 2.759 ( 0.000 -2.011 0.643) 2.111 2.850 ( 0.000 -1.935 -1.289) 2.325 2.850 ( 0.000 -1.935 1.289) 2.325 2.937 ( 0.000 -4.422 -1.593) 4.701 2.937 ( 0.000 -4.422 1.593) 4.701 3.002 ( 0.000 -5.334 -6.508) 8.415 3.002 ( 0.000 -5.334 6.508) 8.415 3.085 ( 0.000 -3.080 -3.107) 4.375 3.085 ( 0.000 -3.080 3.107) 4.375 3.105 ( 0.000 -6.163 -5.989) 8.594 3.105 ( 0.000 -6.163 5.989) 8.594 3.233 ( 0.000 -6.029 -3.127) 6.792 3.233 ( 0.000 -6.029 3.127) 6.792 3.258 ( 0.000 -8.033 -2.983) 8.570 3.258 ( 0.000 -8.033 2.983) 8.570 3.413 ( 0.000 3.471 -2.887) 4.514 3.413 ( 0.000 3.471 2.887) 4.514 3.554 ( 0.000 -1.141 -1.729) 2.071 3.554 ( 0.000 -1.141 1.729) 2.071 3.662 ( 0.000 5.318 -2.761) 5.992 3.662 ( 0.000 5.318 2.761) 5.992 3.797 ( 0.000 4.413 -0.430) 4.434 3.797 ( 0.000 4.413 0.430) 4.434 4.006 ( 0.000 5.314 -3.032) 6.118 4.006 ( 0.000 5.314 3.032) 6.118 4.126 ( 0.000 4.123 -1.290) 4.320 4.126 ( 0.000 4.123 1.290) 4.320 4.134 ( 0.000 6.295 -0.140) 6.296 4.134 ( 0.000 6.295 0.140) 6.296 4.219 ( 0.000 8.402 -0.881) 8.449 4.219 ( 0.000 8.402 0.881) 8.449 4.284 ( 0.000 0.364 -3.672) 3.690 4.284 ( 0.000 0.364 3.672) 3.690 4.357 ( 0.000 1.870 -1.957) 2.706 4.357 ( 0.000 1.870 1.957) 2.706 4.489 ( 0.000 12.715 -1.806) 12.843 4.489 ( 0.000 12.715 1.806) 12.843 4.581 ( 0.000 9.982 -0.309) 9.987 4.581 ( 0.000 9.982 0.309) 9.987 4.648 ( 0.000 13.343 -1.978) 13.489 4.648 ( 0.000 13.343 1.978) 13.489 4.675 ( 0.000 12.031 -1.279) 12.099 4.675 ( 0.000 12.031 1.279) 12.099 4.943 ( 0.000 1.556 -2.435) 2.890 4.943 ( 0.000 1.556 2.435) 2.890 5.048 ( 0.000 0.289 -0.837) 0.885 5.048 ( 0.000 0.289 0.837) 0.885 5.155 ( 0.000 2.083 -1.178) 2.393 5.155 ( 0.000 2.083 1.178) 2.393 5.175 ( 0.000 2.597 -0.656) 2.678 5.175 ( 0.000 2.597 0.656) 2.678 5.602 ( 0.000 2.989 -1.615) 3.397 5.602 ( 0.000 2.989 1.615) 3.397 5.743 ( 0.000 -0.845 -1.340) 1.584 5.743 ( 0.000 -0.845 1.340) 1.585 5.866 ( 0.000 -4.644 -1.800) 4.980 5.866 ( 0.000 -4.644 1.800) 4.980 5.892 ( 0.000 -0.257 -3.120) 3.130 5.892 ( 0.000 -0.257 3.120) 3.130 5.927 ( 0.000 -2.066 -0.882) 2.247 5.927 ( 0.000 -2.066 0.882) 2.247 5.964 ( 0.000 -1.128 -1.269) 1.698 5.964 ( 0.000 -1.128 1.269) 1.698 6.008 ( 0.000 -2.712 -0.948) 2.873 6.008 ( 0.000 -2.712 0.948) 2.873 6.081 ( 0.000 2.054 -0.724) 2.178 6.081 ( 0.000 2.054 0.724) 2.178 6.127 ( 0.000 -0.681 -0.238) 0.721 6.127 ( 0.000 -0.681 0.238) 0.721 6.158 ( 0.000 -0.014 -1.387) 1.387 6.158 ( 0.000 -0.014 1.387) 1.387 6.217 ( 0.000 0.588 -0.688) 0.905 6.217 ( 0.000 0.588 0.688) 0.905 6.398 ( 0.000 -0.654 -1.377) 1.524 6.398 ( 0.000 -0.654 1.377) 1.524 6.496 ( 0.000 -0.839 -2.402) 2.544 6.496 ( 0.000 -0.839 2.402) 2.544 6.547 ( 0.000 -0.639 -0.271) 0.695 6.547 ( 0.000 -0.639 0.271) 0.695 6.624 ( 0.000 1.334 -0.659) 1.488 6.624 ( 0.000 1.334 0.659) 1.488 6.732 ( 0.000 -0.781 -0.272) 0.827 6.732 ( 0.000 -0.781 0.272) 0.827 6.762 ( 0.000 2.116 -0.040) 2.116 6.762 ( 0.000 2.116 0.040) 2.116 6.806 ( 0.000 -2.139 -0.131) 2.143 6.806 ( 0.000 -2.139 0.131) 2.143 6.864 ( 0.000 -1.507 -1.058) 1.842 6.864 ( 0.000 -1.507 1.058) 1.842 6.875 ( 0.000 0.451 -3.098) 3.131 6.875 ( 0.000 0.451 3.098) 3.131 6.970 ( 0.000 -1.734 -1.047) 2.026 6.970 ( 0.000 -1.734 1.047) 2.026 7.031 ( 0.000 -3.715 -0.955) 3.835 7.031 ( 0.000 -3.715 0.955) 3.835 7.122 ( 0.000 0.901 -1.605) 1.841 7.122 ( 0.000 0.901 1.605) 1.841 7.170 ( 0.000 -1.891 -2.717) 3.310 7.170 ( 0.000 -1.891 2.717) 3.310 7.236 ( 0.000 0.822 -2.397) 2.534 7.236 ( 0.000 0.822 2.397) 2.534 7.245 ( 0.000 -3.989 -0.177) 3.993 7.245 ( 0.000 -3.989 0.177) 3.993 7.342 ( 0.000 0.496 -0.008) 0.496 7.342 ( 0.000 0.496 0.008) 0.496 7.461 ( 0.000 3.746 -1.378) 3.991 7.461 ( 0.000 3.746 1.378) 3.991 7.483 ( 0.000 -1.291 -0.671) 1.455 7.483 ( 0.000 -1.291 0.671) 1.455 7.510 ( 0.000 -0.827 -0.488) 0.961 7.510 ( 0.000 -0.827 0.488) 0.961 7.597 ( 0.000 1.756 -0.027) 1.756 7.597 ( 0.000 1.756 0.027) 1.756 7.653 ( 0.000 2.370 -0.221) 2.380 7.653 ( 0.000 2.370 0.221) 2.380 7.788 ( 0.000 -0.695 -3.893) 3.955 7.788 ( 0.000 -0.695 3.893) 3.955 7.818 ( 0.000 -0.483 -4.362) 4.389 7.818 ( 0.000 -0.483 4.362) 4.389 7.839 ( 0.000 0.998 -2.233) 2.445 7.839 ( 0.000 0.998 2.233) 2.445 8.016 ( 0.000 -0.433 -0.410) 0.596 8.016 ( 0.000 -0.433 0.410) 0.596 8.091 ( 0.000 1.174 -0.046) 1.175 8.091 ( 0.000 1.174 0.046) 1.175 8.249 ( 0.000 -3.203 -0.880) 3.322 8.249 ( 0.000 -3.203 0.880) 3.322 8.617 ( 0.000 1.771 -1.476) 2.305 8.617 ( 0.000 1.771 1.476) 2.305 8.711 ( 0.000 6.049 -0.434) 6.064 8.711 ( 0.000 6.049 0.434) 6.064 8.780 ( 0.000 0.603 -0.460) 0.758 8.780 ( 0.000 0.603 0.460) 0.758 8.908 ( 0.000 0.037 -2.319) 2.319 8.908 ( 0.000 0.037 2.319) 2.319 8.983 ( 0.000 3.625 -2.517) 4.414 8.983 ( 0.000 3.625 2.517) 4.414 9.082 ( 0.000 -1.246 -1.682) 2.093 9.082 ( 0.000 -1.246 1.682) 2.093 9.142 ( 0.000 2.831 -0.215) 2.839 9.142 ( 0.000 2.831 0.215) 2.839 9.211 ( 0.000 -1.712 -0.726) 1.860 9.211 ( 0.000 -1.712 0.726) 1.860 9.413 ( 0.000 -3.302 -0.053) 3.302 9.413 ( 0.000 -3.302 0.053) 3.302 9.435 ( 0.000 -2.925 -0.310) 2.941 9.435 ( 0.000 -2.925 0.310) 2.941 ======================= Grid point 71 (26/28) ======================= q-point: ( 0.33 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( -0.133 5.611 -0.547) 5.639 1.787 ( -0.133 5.611 0.547) 5.639 1.826 ( -0.313 3.996 -0.761) 4.080 1.826 ( -0.313 3.996 0.761) 4.080 1.928 ( 0.539 2.677 -1.573) 3.151 1.928 ( 0.539 2.677 1.573) 3.151 1.946 ( -0.718 3.161 -1.805) 3.711 1.946 ( -0.718 3.161 1.805) 3.711 2.030 ( -0.275 2.877 -1.456) 3.236 2.030 ( -0.275 2.877 1.456) 3.236 2.089 ( 1.005 0.813 -1.268) 1.811 2.089 ( 1.005 0.813 1.268) 1.811 2.108 ( -0.198 1.036 -1.305) 1.678 2.108 ( -0.198 1.036 1.305) 1.678 2.223 ( 0.300 -1.426 -0.230) 1.475 2.223 ( 0.300 -1.426 0.230) 1.475 2.249 ( 0.156 -1.043 -0.658) 1.243 2.249 ( 0.156 -1.043 0.658) 1.243 2.286 ( 0.461 -1.600 -0.449) 1.725 2.286 ( 0.461 -1.600 0.449) 1.725 2.369 ( 0.496 5.609 -1.417) 5.807 2.369 ( 0.496 5.609 1.417) 5.807 2.482 ( -2.105 4.435 -0.547) 4.940 2.482 ( -2.105 4.435 0.547) 4.940 2.509 ( 0.047 3.858 -1.180) 4.035 2.509 ( 0.047 3.858 1.180) 4.035 2.600 ( 2.674 1.156 -3.320) 4.416 2.600 ( 2.674 1.156 3.320) 4.416 2.666 ( -2.458 -0.920 -2.696) 3.763 2.666 ( -2.458 -0.920 2.696) 3.763 2.759 ( 0.372 -0.342 -2.361) 2.414 2.759 ( 0.372 -0.342 2.361) 2.414 2.800 ( 3.499 -1.421 -1.186) 3.958 2.800 ( 3.499 -1.421 1.186) 3.958 2.829 ( -1.514 -1.746 -0.154) 2.316 2.829 ( -1.514 -1.746 0.154) 2.316 2.935 ( 0.879 -1.925 -1.298) 2.482 2.935 ( 0.879 -1.925 1.298) 2.482 3.032 ( -1.125 -5.572 -3.455) 6.652 3.032 ( -1.125 -5.572 3.455) 6.652 3.081 ( 3.431 -4.990 -0.899) 6.122 3.081 ( 3.431 -4.990 0.899) 6.122 3.124 ( 0.890 -5.857 -2.675) 6.500 3.124 ( 0.890 -5.857 2.675) 6.500 3.192 ( -2.700 -6.755 -1.618) 7.452 3.192 ( -2.700 -6.755 1.618) 7.452 3.224 ( -3.751 -8.881 -1.816) 9.811 3.224 ( -3.751 -8.881 1.816) 9.811 3.415 ( 0.877 4.672 -1.426) 4.963 3.415 ( 0.877 4.672 1.426) 4.963 3.535 ( -1.678 -1.094 -1.292) 2.384 3.535 ( -1.678 -1.094 1.292) 2.384 3.675 ( 1.392 5.749 -1.271) 6.051 3.675 ( 1.392 5.749 1.271) 6.051 3.766 ( -2.174 4.055 -0.394) 4.617 3.766 ( -2.174 4.055 0.394) 4.617 4.007 ( 0.073 5.472 -1.612) 5.705 4.007 ( 0.073 5.472 1.612) 5.705 4.102 ( -1.083 2.914 -1.008) 3.268 4.102 ( -1.083 2.914 1.008) 3.268 4.171 ( 3.104 7.169 -1.021) 7.879 4.171 ( 3.104 7.169 1.021) 7.879 4.224 ( -1.147 8.416 -1.375) 8.604 4.224 ( -1.147 8.416 1.375) 8.604 4.314 ( 2.178 0.175 -2.271) 3.151 4.314 ( 2.178 0.175 2.271) 3.151 4.345 ( -0.916 0.149 -1.605) 1.854 4.345 ( -0.916 0.149 1.605) 1.854 4.520 ( 2.070 12.917 -1.758) 13.199 4.520 ( 2.070 12.917 1.758) 13.199 4.578 ( -0.692 11.136 -0.258) 11.161 4.578 ( -0.692 11.136 0.258) 11.161 4.649 ( 0.685 13.743 -2.157) 13.928 4.649 ( 0.685 13.743 2.157) 13.928 4.671 ( -0.625 12.932 -1.269) 13.009 4.671 ( -0.625 12.932 1.269) 13.009 4.951 ( 0.829 1.403 -1.685) 2.344 4.951 ( 0.829 1.403 1.685) 2.344 5.030 ( -1.636 -0.006 -1.272) 2.072 5.030 ( -1.636 -0.006 1.272) 2.072 5.123 ( -1.202 2.570 -0.212) 2.845 5.123 ( -1.202 2.570 0.212) 2.845 5.189 ( 0.338 1.420 -0.325) 1.495 5.189 ( 0.338 1.420 0.325) 1.495 5.604 ( 0.120 2.751 -0.836) 2.878 5.604 ( 0.120 2.751 0.836) 2.878 5.758 ( 0.980 -0.214 -0.702) 1.224 5.758 ( 0.980 -0.214 0.702) 1.224 5.851 ( -0.970 -2.636 -1.434) 3.154 5.851 ( -0.970 -2.636 1.434) 3.154 5.894 ( 0.371 -4.231 -0.688) 4.303 5.894 ( 0.371 -4.231 0.688) 4.303 5.930 ( -0.111 -1.694 -0.832) 1.891 5.930 ( -0.111 -1.694 0.832) 1.891 5.972 ( -0.065 -2.229 -0.362) 2.259 5.972 ( -0.065 -2.229 0.362) 2.259 6.023 ( 1.950 0.295 -1.394) 2.415 6.023 ( 1.950 0.295 1.394) 2.415 6.070 ( -1.202 1.703 -0.588) 2.166 6.070 ( -1.202 1.703 0.588) 2.166 6.124 ( 0.006 -0.205 -0.561) 0.598 6.124 ( 0.006 -0.205 0.561) 0.598 6.147 ( -0.762 0.359 -1.862) 2.044 6.147 ( -0.762 0.359 1.862) 2.044 6.261 ( 3.751 0.031 -1.741) 4.135 6.261 ( 3.751 0.031 1.741) 4.135 6.350 ( -4.041 -0.541 -2.128) 4.599 6.350 ( -4.041 -0.541 2.128) 4.599 6.517 ( 1.385 -1.016 -1.905) 2.565 6.517 ( 1.385 -1.016 1.905) 2.565 6.545 ( -0.255 -1.115 -1.580) 1.950 6.545 ( -0.255 -1.115 1.580) 1.950 6.660 ( 3.084 1.639 -0.954) 3.620 6.660 ( 3.084 1.639 0.954) 3.620 6.730 ( -1.248 0.404 -0.896) 1.589 6.730 ( -1.248 0.404 0.896) 1.589 6.749 ( -1.308 0.893 -0.779) 1.765 6.749 ( -1.308 0.893 0.779) 1.765 6.802 ( 0.788 -0.887 -0.601) 1.330 6.802 ( 0.788 -0.887 0.601) 1.330 6.868 ( 0.458 -0.662 -1.381) 1.599 6.868 ( 0.458 -0.662 1.381) 1.599 6.878 ( 0.299 -2.048 -0.403) 2.109 6.878 ( 0.299 -2.048 0.403) 2.109 6.959 ( -0.662 -2.222 -1.380) 2.698 6.959 ( -0.662 -2.222 1.380) 2.698 6.984 ( -3.723 -3.823 -1.577) 5.565 6.984 ( -3.723 -3.823 1.577) 5.565 7.127 ( 0.468 1.013 -1.766) 2.089 7.127 ( 0.468 1.013 1.766) 2.089 7.155 ( -1.005 -1.160 -1.243) 1.975 7.155 ( -1.005 -1.160 1.243) 1.975 7.223 ( 0.032 -2.321 -2.504) 3.414 7.223 ( 0.032 -2.321 2.504) 3.414 7.239 ( -0.417 -1.589 -1.028) 1.938 7.239 ( -0.417 -1.589 1.028) 1.938 7.382 ( 2.737 1.329 -2.230) 3.772 7.382 ( 2.737 1.329 2.230) 3.772 7.442 ( -1.668 2.132 -3.157) 4.159 7.442 ( -1.668 2.132 3.157) 4.159 7.498 ( 0.378 -0.005 -0.841) 0.922 7.498 ( 0.378 -0.005 0.841) 0.922 7.528 ( 1.753 0.231 -1.339) 2.218 7.528 ( 1.753 0.231 1.339) 2.218 7.578 ( -1.791 1.379 -0.670) 2.357 7.578 ( -1.791 1.379 0.670) 2.357 7.629 ( -1.005 0.471 -0.756) 1.343 7.629 ( -1.005 0.471 0.756) 1.343 7.811 ( 1.430 -1.316 -1.370) 2.378 7.811 ( 1.430 -1.316 1.370) 2.378 7.826 ( 0.210 0.845 -1.970) 2.154 7.826 ( 0.210 0.845 1.970) 2.154 7.877 ( 2.431 1.398 -2.440) 3.717 7.877 ( 2.431 1.398 2.440) 3.717 8.012 ( -1.118 0.926 -1.130) 1.839 8.012 ( -1.118 0.926 1.130) 1.839 8.098 ( 1.930 0.110 -1.891) 2.704 8.098 ( 1.930 0.110 1.891) 2.704 8.214 ( -2.922 -3.434 -0.152) 4.512 8.214 ( -2.922 -3.434 0.152) 4.512 8.633 ( 1.356 2.657 -1.431) 3.308 8.633 ( 1.356 2.657 1.431) 3.308 8.674 ( -2.105 4.115 -0.351) 4.635 8.674 ( -2.105 4.115 0.351) 4.635 8.829 ( 3.132 1.622 -1.649) 3.894 8.829 ( 3.132 1.622 1.649) 3.894 8.889 ( -1.807 1.029 -2.199) 3.026 8.889 ( -1.807 1.029 2.199) 3.026 8.998 ( 1.509 1.805 -2.877) 3.717 8.998 ( 1.509 1.805 2.877) 3.717 9.048 ( -2.558 -0.113 -2.419) 3.522 9.048 ( -2.558 -0.113 2.419) 3.522 9.141 ( -0.100 2.418 -0.561) 2.484 9.141 ( -0.100 2.418 0.561) 2.484 9.218 ( 0.351 -1.583 -0.411) 1.673 9.218 ( 0.351 -1.583 0.411) 1.673 9.416 ( 0.152 -3.087 -0.022) 3.091 9.416 ( 0.152 -3.087 0.022) 3.091 9.439 ( 0.213 -3.041 -0.150) 3.052 9.439 ( 0.213 -3.041 0.150) 3.052 ======================= Grid point 75 (27/28) ======================= q-point: ( 0.00 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 0.000 1.545 -0.049) 1.545 1.871 ( 0.000 1.545 0.049) 1.545 1.878 ( 0.000 1.937 -0.034) 1.937 1.878 ( 0.000 1.937 0.034) 1.937 1.957 ( 0.000 1.952 -0.020) 1.952 1.957 ( 0.000 1.952 0.020) 1.952 1.987 ( 0.000 0.476 -0.448) 0.653 1.987 ( 0.000 0.476 0.448) 0.653 2.044 ( 0.000 -0.748 -0.587) 0.950 2.044 ( 0.000 -0.748 0.587) 0.951 2.070 ( 0.000 -2.008 -1.331) 2.409 2.070 ( 0.000 -2.008 1.331) 2.409 2.144 ( 0.000 1.252 -0.113) 1.257 2.144 ( 0.000 1.252 0.113) 1.257 2.188 ( 0.000 0.106 -1.183) 1.188 2.188 ( 0.000 0.106 1.183) 1.188 2.213 ( 0.000 -1.843 -0.141) 1.848 2.213 ( 0.000 -1.843 0.141) 1.848 2.250 ( 0.000 -1.873 -1.075) 2.159 2.250 ( 0.000 -1.873 1.075) 2.159 2.477 ( 0.000 7.056 -0.738) 7.095 2.477 ( 0.000 7.056 0.738) 7.095 2.555 ( 0.000 0.910 -0.970) 1.330 2.555 ( 0.000 0.910 0.970) 1.330 2.586 ( 0.000 2.867 -0.682) 2.947 2.586 ( 0.000 2.867 0.682) 2.947 2.640 ( 0.000 0.189 -0.145) 0.238 2.640 ( 0.000 0.188 0.145) 0.238 2.653 ( 0.000 -0.786 -0.475) 0.918 2.653 ( 0.000 -0.786 0.475) 0.919 2.710 ( 0.000 -0.242 -0.071) 0.253 2.710 ( 0.000 -0.242 0.071) 0.253 2.766 ( 0.000 0.748 -0.537) 0.921 2.766 ( 0.000 0.748 0.537) 0.921 2.797 ( 0.000 -3.017 -2.291) 3.788 2.797 ( 0.000 -3.017 2.291) 3.788 2.867 ( 0.000 -2.627 -2.225) 3.442 2.867 ( 0.000 -2.627 2.225) 3.443 2.895 ( 0.000 -3.812 -1.585) 4.128 2.895 ( 0.000 -3.812 1.585) 4.128 3.032 ( 0.000 0.149 -0.330) 0.362 3.032 ( 0.000 0.149 0.330) 0.362 3.066 ( 0.000 0.017 -0.351) 0.351 3.066 ( 0.000 0.017 0.351) 0.351 3.103 ( 0.000 -5.551 -1.880) 5.861 3.103 ( 0.000 -5.551 1.881) 5.861 3.122 ( 0.000 -4.856 -1.215) 5.006 3.122 ( 0.000 -4.856 1.215) 5.006 3.464 ( 0.000 1.343 -1.162) 1.776 3.464 ( 0.000 1.343 1.162) 1.776 3.567 ( 0.000 0.925 -0.723) 1.174 3.567 ( 0.000 0.925 0.723) 1.174 3.727 ( 0.000 1.555 -0.764) 1.732 3.727 ( 0.000 1.555 0.764) 1.732 3.854 ( 0.000 1.462 -0.292) 1.491 3.854 ( 0.000 1.462 0.292) 1.491 4.072 ( 0.000 1.632 -1.138) 1.990 4.072 ( 0.000 1.632 1.138) 1.990 4.177 ( 0.000 1.411 -0.332) 1.449 4.177 ( 0.000 1.411 0.332) 1.449 4.217 ( 0.000 1.663 -0.101) 1.666 4.217 ( 0.000 1.663 0.101) 1.666 4.288 ( 0.000 1.320 -1.348) 1.887 4.288 ( 0.000 1.320 1.348) 1.887 4.299 ( 0.000 0.201 -2.297) 2.306 4.299 ( 0.000 0.201 2.297) 2.306 4.409 ( 0.000 2.574 -0.026) 2.575 4.409 ( 0.000 2.574 0.026) 2.575 4.674 ( 0.000 5.246 -2.626) 5.867 4.674 ( 0.000 5.246 2.626) 5.867 4.710 ( 0.000 3.036 -1.340) 3.319 4.710 ( 0.000 3.036 1.340) 3.319 4.818 ( 0.000 4.168 -1.377) 4.389 4.818 ( 0.000 4.168 1.377) 4.389 4.824 ( 0.000 3.521 -0.754) 3.601 4.824 ( 0.000 3.521 0.754) 3.601 4.978 ( 0.000 1.476 -0.650) 1.613 4.978 ( 0.000 1.476 0.650) 1.613 5.052 ( 0.000 0.183 -0.775) 0.797 5.052 ( 0.000 0.183 0.775) 0.797 5.181 ( 0.000 0.690 -0.275) 0.742 5.181 ( 0.000 0.690 0.275) 0.742 5.218 ( 0.000 1.271 -0.494) 1.363 5.218 ( 0.000 1.271 0.494) 1.363 5.679 ( 0.000 3.622 -0.772) 3.703 5.679 ( 0.000 3.622 0.772) 3.703 5.716 ( 0.000 -1.280 -0.624) 1.424 5.716 ( 0.000 -1.280 0.624) 1.424 5.778 ( 0.000 -1.442 -0.080) 1.445 5.778 ( 0.000 -1.442 0.080) 1.445 5.839 ( 0.000 -4.674 -0.854) 4.752 5.839 ( 0.000 -4.674 0.854) 4.752 5.923 ( 0.000 -0.717 -0.787) 1.065 5.923 ( 0.000 -0.717 0.787) 1.065 5.927 ( 0.000 -0.137 -0.887) 0.898 5.927 ( 0.000 -0.137 0.887) 0.898 6.005 ( 0.000 0.522 -0.434) 0.678 6.005 ( 0.000 0.522 0.434) 0.678 6.105 ( 0.000 0.561 -0.382) 0.679 6.105 ( 0.000 0.561 0.383) 0.679 6.115 ( 0.000 -0.547 -0.183) 0.577 6.115 ( 0.000 -0.547 0.183) 0.577 6.161 ( 0.000 0.370 -0.689) 0.782 6.161 ( 0.000 0.370 0.689) 0.782 6.244 ( 0.000 1.299 -0.126) 1.305 6.244 ( 0.000 1.299 0.126) 1.305 6.383 ( 0.000 -0.655 -0.941) 1.146 6.383 ( 0.000 -0.655 0.941) 1.146 6.479 ( 0.000 -0.656 -1.158) 1.331 6.479 ( 0.000 -0.656 1.158) 1.331 6.529 ( 0.000 -0.758 -0.016) 0.758 6.529 ( 0.000 -0.758 0.016) 0.758 6.637 ( 0.000 0.235 -0.357) 0.428 6.637 ( 0.000 0.235 0.357) 0.428 6.712 ( 0.000 -0.822 -0.152) 0.836 6.712 ( 0.000 -0.822 0.152) 0.836 6.772 ( 0.000 -0.441 -1.054) 1.143 6.772 ( 0.000 -0.441 1.054) 1.143 6.787 ( 0.000 -0.176 -0.000) 0.176 6.787 ( 0.000 -0.176 0.000) 0.176 6.824 ( 0.000 -0.907 -0.967) 1.326 6.824 ( 0.000 -0.907 0.967) 1.326 6.914 ( 0.000 2.164 -1.069) 2.414 6.914 ( 0.000 2.164 1.069) 2.414 6.943 ( 0.000 -1.050 -0.522) 1.173 6.943 ( 0.000 -1.050 0.522) 1.173 6.974 ( 0.000 -2.111 -1.178) 2.418 6.974 ( 0.000 -2.111 1.178) 2.418 7.118 ( 0.000 -0.819 -0.488) 0.953 7.118 ( 0.000 -0.819 0.488) 0.953 7.130 ( 0.000 -1.375 -1.167) 1.804 7.130 ( 0.000 -1.375 1.167) 1.804 7.218 ( 0.000 0.582 -0.916) 1.085 7.218 ( 0.000 0.582 0.916) 1.085 7.245 ( 0.000 -0.077 -1.142) 1.145 7.245 ( 0.000 -0.077 1.142) 1.145 7.354 ( 0.000 0.448 -0.113) 0.462 7.354 ( 0.000 0.448 0.113) 0.462 7.473 ( 0.000 -0.221 -0.368) 0.430 7.473 ( 0.000 -0.221 0.368) 0.430 7.497 ( 0.000 0.073 -1.713) 1.714 7.497 ( 0.000 0.073 1.713) 1.714 7.510 ( 0.000 0.742 -0.907) 1.172 7.510 ( 0.000 0.742 0.907) 1.172 7.635 ( 0.000 2.016 -0.675) 2.126 7.635 ( 0.000 2.016 0.675) 2.126 7.671 ( 0.000 -0.604 -0.178) 0.630 7.671 ( 0.000 -0.604 0.178) 0.630 7.766 ( 0.000 -0.264 -0.629) 0.682 7.766 ( 0.000 -0.264 0.629) 0.682 7.841 ( 0.000 0.686 -0.527) 0.865 7.841 ( 0.000 0.686 0.527) 0.865 7.864 ( 0.000 1.275 -0.052) 1.276 7.864 ( 0.000 1.275 0.052) 1.276 8.021 ( 0.000 0.489 -1.121) 1.223 8.021 ( 0.000 0.489 1.121) 1.223 8.117 ( 0.000 1.794 -1.573) 2.386 8.117 ( 0.000 1.794 1.573) 2.386 8.176 ( 0.000 -3.758 -1.192) 3.942 8.176 ( 0.000 -3.758 1.192) 3.942 8.644 ( 0.000 0.774 -0.249) 0.813 8.644 ( 0.000 0.774 0.249) 0.813 8.790 ( 0.000 0.374 -0.082) 0.383 8.790 ( 0.000 0.374 0.082) 0.383 8.795 ( 0.000 2.293 -0.383) 2.325 8.795 ( 0.000 2.293 0.383) 2.325 8.913 ( 0.000 0.307 -0.758) 0.818 8.913 ( 0.000 0.307 0.758) 0.818 9.027 ( 0.000 0.957 -0.578) 1.118 9.027 ( 0.000 0.957 0.578) 1.118 9.073 ( 0.000 -0.067 -0.884) 0.886 9.073 ( 0.000 -0.067 0.884) 0.886 9.188 ( 0.000 1.370 -0.517) 1.464 9.188 ( 0.000 1.370 0.517) 1.464 9.205 ( 0.000 0.442 -0.064) 0.447 9.205 ( 0.000 0.442 0.064) 0.447 9.377 ( 0.000 -0.643 -0.087) 0.649 9.377 ( 0.000 -0.643 0.087) 0.649 9.395 ( 0.000 -1.225 -0.301) 1.261 9.395 ( 0.000 -1.225 0.301) 1.261 ======================= Grid point 77 (28/28) ======================= q-point: ( 0.33 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( -0.238 2.326 -0.242) 2.351 1.864 ( -0.238 2.326 0.242) 2.351 1.879 ( -0.113 1.342 -0.135) 1.354 1.879 ( -0.113 1.342 0.135) 1.354 1.966 ( 0.736 1.697 -0.553) 1.931 1.966 ( 0.736 1.697 0.553) 1.931 1.985 ( -0.257 0.832 -0.595) 1.055 1.985 ( -0.257 0.832 0.595) 1.055 2.042 ( -0.084 -0.646 -0.237) 0.694 2.042 ( -0.084 -0.646 0.237) 0.694 2.059 ( -0.692 -2.181 -0.502) 2.342 2.059 ( -0.692 -2.181 0.502) 2.342 2.151 ( 0.764 1.413 -0.726) 1.763 2.151 ( 0.764 1.413 0.726) 1.763 2.184 ( -0.946 -0.871 -0.654) 1.442 2.184 ( -0.946 -0.871 0.654) 1.442 2.213 ( 0.403 -0.830 -0.301) 0.971 2.213 ( 0.403 -0.830 0.301) 0.971 2.252 ( 0.082 -2.312 -0.552) 2.379 2.252 ( 0.082 -2.312 0.552) 2.379 2.485 ( 0.398 5.812 -0.425) 5.841 2.485 ( 0.398 5.812 0.425) 5.841 2.551 ( -0.325 1.031 -1.037) 1.498 2.551 ( -0.325 1.031 1.037) 1.498 2.598 ( 1.363 2.844 -0.954) 3.295 2.598 ( 1.363 2.844 0.954) 3.295 2.625 ( -0.704 1.503 -0.218) 1.675 2.625 ( -0.704 1.503 0.218) 1.675 2.675 ( 0.295 2.268 -0.873) 2.448 2.675 ( 0.295 2.268 0.873) 2.448 2.739 ( 1.794 -2.673 -1.115) 3.407 2.739 ( 1.794 -2.673 1.115) 3.407 2.764 ( 0.289 0.273 -0.743) 0.843 2.764 ( 0.289 0.273 0.743) 0.843 2.796 ( -0.150 -2.490 -1.390) 2.856 2.796 ( -0.150 -2.490 1.390) 2.856 2.883 ( 1.680 -2.794 -1.818) 3.733 2.883 ( 1.680 -2.794 1.818) 3.733 2.912 ( 1.191 -4.594 -1.870) 5.101 2.912 ( 1.191 -4.594 1.870) 5.101 3.011 ( -1.476 -0.296 -1.382) 2.044 3.011 ( -1.476 -0.296 1.382) 2.044 3.054 ( -2.906 -3.934 -0.970) 4.986 3.054 ( -2.906 -3.934 0.970) 4.986 3.078 ( 0.474 -2.089 -1.076) 2.397 3.078 ( 0.474 -2.089 1.076) 2.397 3.104 ( -1.532 -3.472 -0.932) 3.908 3.104 ( -1.532 -3.472 0.932) 3.908 3.478 ( 1.363 1.676 -0.985) 2.375 3.478 ( 1.363 1.676 0.985) 2.375 3.534 ( -2.475 0.241 -0.876) 2.636 3.534 ( -2.475 0.241 0.876) 2.636 3.750 ( 2.360 1.947 -0.262) 3.070 3.750 ( 2.360 1.947 0.262) 3.070 3.820 ( -3.019 1.374 -0.267) 3.328 3.820 ( -3.019 1.374 0.267) 3.328 4.075 ( 0.834 1.604 -0.902) 2.020 4.075 ( 0.834 1.604 0.902) 2.020 4.128 ( -3.031 0.553 -0.737) 3.168 4.128 ( -3.031 0.553 0.737) 3.168 4.262 ( 3.699 1.725 -0.113) 4.083 4.262 ( 3.699 1.725 0.113) 4.083 4.313 ( 0.089 1.155 -0.994) 1.526 4.313 ( 0.089 1.155 0.994) 1.526 4.328 ( 2.175 0.945 -1.096) 2.613 4.328 ( 2.175 0.945 1.096) 2.613 4.374 ( -2.667 2.287 -0.416) 3.538 4.374 ( -2.667 2.287 0.416) 3.538 4.697 ( 1.740 4.709 -1.242) 5.171 4.697 ( 1.740 4.709 1.242) 5.171 4.727 ( 0.022 3.926 -0.281) 3.936 4.727 ( 0.022 3.926 0.281) 3.936 4.826 ( 1.173 4.746 -0.899) 4.971 4.826 ( 1.173 4.746 0.899) 4.971 4.839 ( 0.927 3.948 -0.213) 4.061 4.839 ( 0.927 3.948 0.213) 4.061 4.976 ( 0.588 0.829 -0.691) 1.229 4.976 ( 0.588 0.829 0.691) 1.229 5.026 ( -2.575 -0.112 -0.932) 2.741 5.026 ( -2.575 -0.112 0.932) 2.741 5.171 ( -0.611 2.023 -0.511) 2.174 5.171 ( -0.611 2.023 0.511) 2.174 5.203 ( -0.757 -0.151 -0.540) 0.942 5.203 ( -0.757 -0.151 0.540) 0.942 5.674 ( -0.301 3.390 -0.298) 3.416 5.674 ( -0.301 3.390 0.298) 3.416 5.725 ( 0.307 -2.521 -0.239) 2.550 5.725 ( 0.307 -2.521 0.239) 2.550 5.787 ( 0.976 -0.526 -0.586) 1.253 5.787 ( 0.976 -0.526 0.586) 1.253 5.841 ( 0.070 -3.265 -0.912) 3.391 5.841 ( 0.070 -3.265 0.912) 3.391 5.911 ( -0.649 -1.167 -0.190) 1.348 5.911 ( -0.649 -1.167 0.190) 1.348 5.918 ( -0.699 -0.801 -0.239) 1.090 5.918 ( -0.699 -0.801 0.239) 1.090 6.044 ( 2.746 0.807 -0.421) 2.893 6.044 ( 2.746 0.807 0.421) 2.893 6.092 ( -1.542 0.334 -0.716) 1.733 6.092 ( -1.542 0.334 0.716) 1.733 6.127 ( 1.284 0.257 -0.044) 1.310 6.127 ( 1.284 0.257 0.044) 1.310 6.155 ( -0.587 0.433 -0.938) 1.189 6.155 ( -0.587 0.433 0.938) 1.189 6.268 ( 2.453 0.486 -0.927) 2.667 6.268 ( 2.453 0.486 0.927) 2.667 6.338 ( -3.703 -0.488 -1.289) 3.951 6.338 ( -3.703 -0.488 1.289) 3.951 6.497 ( 1.408 -0.738 -1.222) 2.005 6.497 ( 1.408 -0.738 1.222) 2.005 6.522 ( -0.740 -0.833 -1.027) 1.515 6.522 ( -0.740 -0.833 1.027) 1.515 6.682 ( 3.398 0.587 -0.471) 3.481 6.682 ( 3.398 0.587 0.471) 3.481 6.717 ( 0.208 -0.771 -0.223) 0.829 6.717 ( 0.208 -0.771 0.223) 0.829 6.761 ( -0.768 0.034 -0.691) 1.034 6.761 ( -0.768 0.034 0.691) 1.034 6.781 ( -0.429 -0.572 -0.457) 0.848 6.781 ( -0.429 -0.572 0.457) 0.848 6.843 ( 1.607 -0.317 -1.265) 2.069 6.843 ( 1.607 -0.317 1.265) 2.069 6.890 ( -1.291 1.210 -1.001) 2.033 6.890 ( -1.291 1.210 1.001) 2.033 6.913 ( -2.509 -1.879 -1.268) 3.382 6.913 ( -2.509 -1.879 1.268) 3.382 6.933 ( -2.976 -1.653 -0.191) 3.410 6.933 ( -2.976 -1.653 0.191) 3.410 7.124 ( 0.311 -0.762 -0.752) 1.115 7.124 ( 0.311 -0.762 0.753) 1.115 7.129 ( -0.172 -0.967 -0.462) 1.086 7.129 ( -0.172 -0.967 0.462) 1.086 7.206 ( -0.002 0.637 -0.549) 0.841 7.206 ( -0.002 0.637 0.549) 0.841 7.230 ( -0.782 -0.278 -0.249) 0.866 7.230 ( -0.782 -0.278 0.249) 0.866 7.392 ( 2.943 0.025 -0.942) 3.090 7.392 ( 2.943 0.025 0.942) 3.090 7.458 ( -3.013 0.102 -1.324) 3.292 7.458 ( -3.013 0.102 1.324) 3.292 7.514 ( 2.713 0.524 -0.392) 2.791 7.514 ( 2.713 0.524 0.392) 2.791 7.540 ( 2.218 0.833 -1.121) 2.621 7.540 ( 2.218 0.833 1.121) 2.621 7.604 ( -2.501 0.999 -0.625) 2.765 7.604 ( -2.501 0.999 0.626) 2.765 7.627 ( -2.608 -0.484 -0.710) 2.746 7.627 ( -2.608 -0.484 0.710) 2.746 7.803 ( 2.530 0.182 -0.260) 2.550 7.803 ( 2.530 0.182 0.260) 2.550 7.845 ( -1.339 0.527 -0.387) 1.491 7.845 ( -1.339 0.527 0.387) 1.491 7.925 ( 5.483 2.644 -1.423) 6.252 7.925 ( 5.483 2.644 1.423) 6.252 8.034 ( -0.193 0.653 -1.161) 1.346 8.034 ( -0.193 0.653 1.161) 1.346 8.095 ( -0.611 0.320 -0.491) 0.847 8.095 ( -0.611 0.320 0.491) 0.847 8.139 ( -3.029 -3.655 -0.137) 4.749 8.139 ( -3.029 -3.655 0.137) 4.749 8.669 ( 2.231 0.970 -0.419) 2.468 8.669 ( 2.231 0.970 0.419) 2.468 8.725 ( -3.016 1.200 -0.142) 3.249 8.725 ( -3.016 1.200 0.142) 3.249 8.862 ( 2.894 1.291 -0.650) 3.235 8.862 ( 2.894 1.291 0.650) 3.235 8.905 ( -0.928 0.437 -0.740) 1.265 8.905 ( -0.928 0.437 0.740) 1.265 9.022 ( -0.047 0.629 -0.692) 0.936 9.022 ( -0.047 0.629 0.692) 0.936 9.045 ( -1.879 -0.089 -0.934) 2.101 9.045 ( -1.879 -0.089 0.934) 2.101 9.192 ( 0.187 1.954 -0.279) 1.983 9.192 ( 0.187 1.954 0.279) 1.983 9.210 ( 0.255 0.005 -0.082) 0.268 9.210 ( 0.254 0.005 0.082) 0.268 9.383 ( 0.358 -0.447 -0.077) 0.578 9.383 ( 0.358 -0.447 0.077) 0.578 9.396 ( 0.099 -1.367 -0.177) 1.382 9.396 ( 0.099 -1.367 0.177) 1.382 =================== 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 3/14040 10.0 767.485 952.552 457.849 0.000 0.000 0.000 3/14040 20.0 130.045 212.265 87.525 0.000 0.000 0.000 3/14040 30.0 49.036 96.060 33.046 0.000 0.000 0.000 3/14040 40.0 26.295 56.321 17.626 0.000 0.000 0.000 3/14040 50.0 16.656 37.408 11.137 0.000 0.000 0.000 3/14040 60.0 11.662 26.949 7.788 0.000 0.000 0.000 3/14040 70.0 8.756 20.625 5.842 0.000 0.000 0.000 3/14040 80.0 6.921 16.532 4.612 0.000 0.000 0.000 3/14040 90.0 5.685 13.729 3.786 0.000 0.000 0.000 3/14040 100.0 4.810 11.717 3.200 0.000 0.000 0.000 3/14040 110.0 4.164 10.215 2.768 0.000 0.000 0.000 3/14040 120.0 3.670 9.057 2.438 0.000 0.000 0.000 3/14040 130.0 3.282 8.139 2.179 0.000 0.000 0.000 3/14040 140.0 2.969 7.394 1.970 0.000 0.000 0.000 3/14040 150.0 2.712 6.778 1.799 0.000 0.000 0.000 3/14040 160.0 2.498 6.261 1.655 0.000 0.000 0.000 3/14040 170.0 2.315 5.819 1.534 0.000 0.000 0.000 3/14040 180.0 2.159 5.438 1.430 0.000 0.000 0.000 3/14040 190.0 2.023 5.106 1.339 0.000 0.000 0.000 3/14040 200.0 1.904 4.814 1.260 0.000 0.000 0.000 3/14040 210.0 1.798 4.554 1.190 0.000 0.000 0.000 3/14040 220.0 1.704 4.322 1.127 0.000 0.000 0.000 3/14040 230.0 1.620 4.114 1.072 0.000 0.000 0.000 3/14040 240.0 1.544 3.925 1.021 0.000 0.000 0.000 3/14040 250.0 1.475 3.753 0.975 0.000 0.000 0.000 3/14040 260.0 1.412 3.596 0.933 0.000 0.000 0.000 3/14040 270.0 1.354 3.453 0.895 0.000 0.000 0.000 3/14040 280.0 1.301 3.320 0.860 0.000 0.000 0.000 3/14040 290.0 1.253 3.198 0.828 0.000 0.000 0.000 3/14040 300.0 1.207 3.084 0.798 0.000 0.000 0.000 3/14040 310.0 1.165 2.979 0.770 0.000 0.000 0.000 3/14040 320.0 1.126 2.881 0.744 0.000 0.000 0.000 3/14040 330.0 1.090 2.789 0.720 0.000 0.000 0.000 3/14040 340.0 1.056 2.703 0.697 0.000 0.000 0.000 3/14040 350.0 1.024 2.622 0.676 0.000 0.000 0.000 3/14040 360.0 0.994 2.546 0.656 0.000 0.000 0.000 3/14040 370.0 0.965 2.474 0.638 0.000 0.000 0.000 3/14040 380.0 0.939 2.406 0.620 0.000 0.000 0.000 3/14040 390.0 0.913 2.342 0.603 0.000 0.000 0.000 3/14040 400.0 0.890 2.282 0.587 0.000 0.000 0.000 3/14040 410.0 0.867 2.224 0.572 0.000 0.000 0.000 3/14040 420.0 0.845 2.170 0.558 0.000 0.000 0.000 3/14040 430.0 0.825 2.118 0.545 0.000 0.000 0.000 3/14040 440.0 0.805 2.068 0.532 0.000 0.000 0.000 3/14040 450.0 0.787 2.021 0.520 0.000 0.000 0.000 3/14040 460.0 0.769 1.976 0.508 0.000 0.000 0.000 3/14040 470.0 0.752 1.933 0.497 0.000 0.000 0.000 3/14040 480.0 0.736 1.892 0.486 0.000 0.000 0.000 3/14040 490.0 0.721 1.852 0.476 0.000 0.000 0.000 3/14040 500.0 0.706 1.814 0.466 0.000 0.000 0.000 3/14040 510.0 0.692 1.778 0.457 0.000 0.000 0.000 3/14040 520.0 0.678 1.743 0.448 0.000 0.000 0.000 3/14040 530.0 0.665 1.710 0.439 0.000 0.000 0.000 3/14040 540.0 0.652 1.677 0.431 0.000 0.000 0.000 3/14040 550.0 0.640 1.646 0.423 0.000 0.000 0.000 3/14040 560.0 0.628 1.616 0.415 0.000 0.000 0.000 3/14040 570.0 0.617 1.588 0.407 0.000 0.000 0.000 3/14040 580.0 0.606 1.560 0.400 0.000 0.000 0.000 3/14040 590.0 0.596 1.533 0.393 0.000 0.000 0.000 3/14040 600.0 0.586 1.507 0.387 0.000 0.000 0.000 3/14040 610.0 0.576 1.482 0.380 0.000 0.000 0.000 3/14040 620.0 0.566 1.458 0.374 0.000 0.000 0.000 3/14040 630.0 0.557 1.434 0.368 0.000 0.000 0.000 3/14040 640.0 0.548 1.412 0.362 0.000 0.000 0.000 3/14040 650.0 0.540 1.390 0.356 0.000 0.000 0.000 3/14040 660.0 0.531 1.368 0.351 0.000 0.000 0.000 3/14040 670.0 0.523 1.348 0.345 0.000 0.000 0.000 3/14040 680.0 0.516 1.328 0.340 0.000 0.000 0.000 3/14040 690.0 0.508 1.308 0.335 0.000 0.000 0.000 3/14040 700.0 0.501 1.289 0.330 0.000 0.000 0.000 3/14040 710.0 0.493 1.271 0.326 0.000 0.000 0.000 3/14040 720.0 0.487 1.253 0.321 0.000 0.000 0.000 3/14040 730.0 0.480 1.236 0.317 0.000 0.000 0.000 3/14040 740.0 0.473 1.219 0.312 0.000 0.000 0.000 3/14040 750.0 0.467 1.203 0.308 0.000 0.000 0.000 3/14040 760.0 0.461 1.187 0.304 0.000 0.000 0.000 3/14040 770.0 0.455 1.171 0.300 0.000 0.000 0.000 3/14040 780.0 0.449 1.156 0.296 0.000 0.000 0.000 3/14040 790.0 0.443 1.141 0.292 0.000 0.000 0.000 3/14040 800.0 0.437 1.127 0.289 0.000 0.000 0.000 3/14040 810.0 0.432 1.113 0.285 0.000 0.000 0.000 3/14040 820.0 0.427 1.099 0.281 0.000 0.000 0.000 3/14040 830.0 0.421 1.086 0.278 0.000 0.000 0.000 3/14040 840.0 0.416 1.073 0.275 0.000 0.000 0.000 3/14040 850.0 0.411 1.060 0.271 0.000 0.000 0.000 3/14040 860.0 0.406 1.048 0.268 0.000 0.000 0.000 3/14040 870.0 0.402 1.036 0.265 0.000 0.000 0.000 3/14040 880.0 0.397 1.024 0.262 0.000 0.000 0.000 3/14040 890.0 0.393 1.012 0.259 0.000 0.000 0.000 3/14040 900.0 0.388 1.001 0.256 0.000 0.000 0.000 3/14040 910.0 0.384 0.990 0.253 0.000 0.000 0.000 3/14040 920.0 0.380 0.979 0.251 0.000 0.000 0.000 3/14040 930.0 0.376 0.968 0.248 0.000 0.000 0.000 3/14040 940.0 0.372 0.958 0.245 0.000 0.000 0.000 3/14040 950.0 0.368 0.948 0.243 0.000 0.000 0.000 3/14040 960.0 0.364 0.938 0.240 0.000 0.000 0.000 3/14040 970.0 0.360 0.928 0.238 0.000 0.000 0.000 3/14040 980.0 0.356 0.919 0.235 0.000 0.000 0.000 3/14040 990.0 0.353 0.909 0.233 0.000 0.000 0.000 3/14040 1000.0 0.349 0.900 0.230 0.000 0.000 0.000 3/14040 Thermal conductivity related properties were written into "kappa-m3132.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:47:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|