----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:55:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.550445573473525 0.000000000000000 0.000000000000000 b -5.275222786736762 9.136953887873151 0.000000000000000 c 0.000000000000000 0.000000000000000 7.733053760000000 Atomic positions (fractional): *1 Ba 0.66666666666667 0.33333333333333 0.49867588471430 137.327 2 Ba 0.33333333333333 0.66666666666667 0.50132411528570 137.327 *3 Ba 0.01090602540787 0.75576893580621 0.75000000000000 137.327 4 Ba 0.33333333333333 0.66666666666667 0.99867588471430 137.327 5 Ba 0.74486291039834 0.98909397459213 0.75000000000000 137.327 6 Ba 0.24423106419379 0.25513708960166 0.75000000000000 137.327 7 Ba 0.75576893580621 0.74486291039834 0.25000000000000 137.327 8 Ba 0.98909397459213 0.24423106419379 0.25000000000000 137.327 9 Ba 0.66666666666667 0.33333333333333 0.00132411528570 137.327 10 Ba 0.25513708960166 0.01090602540787 0.25000000000000 137.327 *11 As 0.96477887295689 0.37094833007554 0.75000000000000 74.922 12 As 0.59383054288136 0.96477887295689 0.25000000000000 74.922 13 As 0.37094833007554 0.40616945711864 0.25000000000000 74.922 14 As 0.40616945711864 0.03522112704311 0.75000000000000 74.922 15 As 0.03522112704311 0.62905166992446 0.25000000000000 74.922 16 As 0.62905166992446 0.59383054288136 0.75000000000000 74.922 *17 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 18 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 *19 O 0.64407320305231 0.90488102797907 0.07296734225241 15.999 *20 O 0.33026994732096 0.85010755746669 0.75000000000000 15.999 21 O 0.35592679694769 0.09511897202093 0.57296734225241 15.999 *22 O 0.40721219249310 0.87808736502603 0.25000000000000 15.999 23 O 0.09511897202093 0.73919217507324 0.42703265774758 15.999 24 O 0.66973005267904 0.14989244253331 0.25000000000000 15.999 25 O 0.85010755746669 0.51983761014572 0.25000000000000 15.999 26 O 0.12191263497398 0.52912482746708 0.25000000000000 15.999 27 O 0.59278780750690 0.12191263497398 0.75000000000000 15.999 28 O 0.73919217507324 0.64407320305231 0.92703265774759 15.999 29 O 0.09511897202093 0.73919217507324 0.07296734225241 15.999 30 O 0.87808736502603 0.47087517253292 0.75000000000000 15.999 31 O 0.47087517253292 0.59278780750690 0.25000000000000 15.999 32 O 0.90488102797907 0.26080782492676 0.92703265774759 15.999 33 O 0.90488102797907 0.26080782492676 0.57296734225241 15.999 34 O 0.48016238985428 0.33026994732096 0.25000000000000 15.999 35 O 0.35592679694769 0.09511897202093 0.92703265774759 15.999 36 O 0.73919217507324 0.64407320305231 0.57296734225241 15.999 37 O 0.14989244253331 0.48016238985428 0.75000000000000 15.999 38 O 0.26080782492676 0.35592679694769 0.07296734225241 15.999 39 O 0.51983761014572 0.66973005267904 0.75000000000000 15.999 40 O 0.26080782492676 0.35592679694769 0.42703265774758 15.999 41 O 0.64407320305231 0.90488102797907 0.42703265774758 15.999 42 O 0.52912482746708 0.40721219249310 0.75000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.550445573473525 0.000000000000000 0.000000000000000 b -5.275222786736762 9.136953887873151 0.000000000000000 c 0.000000000000000 0.000000000000000 7.733053760000000 Atomic positions (fractional): *1 Ba 0.66666666666667 0.33333333333333 0.49867588471430 137.327 > 1 2 Ba 0.33333333333333 0.66666666666667 0.50132411528570 137.327 > 2 *3 Ba 0.01090602540787 0.75576893580621 0.75000000000000 137.327 > 3 4 Ba 0.33333333333333 0.66666666666667 0.99867588471430 137.327 > 4 5 Ba 0.74486291039834 0.98909397459213 0.75000000000000 137.327 > 5 6 Ba 0.24423106419379 0.25513708960166 0.75000000000000 137.327 > 6 7 Ba 0.75576893580621 0.74486291039834 0.25000000000000 137.327 > 7 8 Ba 0.98909397459213 0.24423106419379 0.25000000000000 137.327 > 8 9 Ba 0.66666666666667 0.33333333333333 0.00132411528570 137.327 > 9 10 Ba 0.25513708960166 0.01090602540787 0.25000000000000 137.327 > 10 *11 As 0.96477887295689 0.37094833007554 0.75000000000000 74.922 > 11 12 As 0.59383054288136 0.96477887295689 0.25000000000000 74.922 > 12 13 As 0.37094833007554 0.40616945711864 0.25000000000000 74.922 > 13 14 As 0.40616945711864 0.03522112704311 0.75000000000000 74.922 > 14 15 As 0.03522112704311 0.62905166992446 0.25000000000000 74.922 > 15 16 As 0.62905166992446 0.59383054288136 0.75000000000000 74.922 > 16 *17 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 17 18 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 18 *19 O 0.64407320305231 0.90488102797907 0.07296734225241 15.999 > 19 *20 O 0.33026994732096 0.85010755746669 0.75000000000000 15.999 > 20 21 O 0.35592679694769 0.09511897202093 0.57296734225241 15.999 > 21 *22 O 0.40721219249310 0.87808736502603 0.25000000000000 15.999 > 22 23 O 0.09511897202093 0.73919217507324 0.42703265774758 15.999 > 23 24 O 0.66973005267904 0.14989244253331 0.25000000000000 15.999 > 24 25 O 0.85010755746669 0.51983761014572 0.25000000000000 15.999 > 25 26 O 0.12191263497398 0.52912482746708 0.25000000000000 15.999 > 26 27 O 0.59278780750690 0.12191263497398 0.75000000000000 15.999 > 27 28 O 0.73919217507324 0.64407320305231 0.92703265774759 15.999 > 28 29 O 0.09511897202093 0.73919217507324 0.07296734225241 15.999 > 29 30 O 0.87808736502603 0.47087517253292 0.75000000000000 15.999 > 30 31 O 0.47087517253292 0.59278780750690 0.25000000000000 15.999 > 31 32 O 0.90488102797907 0.26080782492676 0.92703265774759 15.999 > 32 33 O 0.90488102797907 0.26080782492676 0.57296734225241 15.999 > 33 34 O 0.48016238985428 0.33026994732096 0.25000000000000 15.999 > 34 35 O 0.35592679694769 0.09511897202093 0.92703265774759 15.999 > 35 36 O 0.73919217507324 0.64407320305231 0.57296734225241 15.999 > 36 37 O 0.14989244253331 0.48016238985428 0.75000000000000 15.999 > 37 38 O 0.26080782492676 0.35592679694769 0.07296734225241 15.999 > 38 39 O 0.51983761014572 0.66973005267904 0.75000000000000 15.999 > 39 40 O 0.26080782492676 0.35592679694769 0.42703265774758 15.999 > 40 41 O 0.64407320305231 0.90488102797907 0.42703265774758 15.999 > 41 42 O 0.52912482746708 0.40721219249310 0.75000000000000 15.999 > 42 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.550445573473525 0.000000000000000 0.000000000000000 b -5.275222786736762 9.136953887873151 0.000000000000000 c 0.000000000000000 0.000000000000000 15.466107520000000 Atomic positions (fractional): *1 Ba 0.66666666666667 0.33333333333333 0.24933794235715 137.327 > 1 2 Ba 0.66666666666667 0.33333333333333 0.74933794235715 137.327 > 1 3 Ba 0.33333333333333 0.66666666666667 0.25066205764285 137.327 > 2 4 Ba 0.33333333333333 0.66666666666667 0.75066205764285 137.327 > 2 *5 Ba 0.01090602540787 0.75576893580621 0.37500000000000 137.327 > 3 6 Ba 0.01090602540787 0.75576893580621 0.87500000000000 137.327 > 3 7 Ba 0.33333333333333 0.66666666666667 0.49933794235715 137.327 > 4 8 Ba 0.33333333333333 0.66666666666667 0.99933794235715 137.327 > 4 9 Ba 0.74486291039834 0.98909397459213 0.37500000000000 137.327 > 5 10 Ba 0.74486291039834 0.98909397459213 0.87500000000000 137.327 > 5 11 Ba 0.24423106419379 0.25513708960166 0.37500000000000 137.327 > 6 12 Ba 0.24423106419379 0.25513708960166 0.87500000000000 137.327 > 6 13 Ba 0.75576893580621 0.74486291039834 0.12500000000000 137.327 > 7 14 Ba 0.75576893580621 0.74486291039834 0.62500000000000 137.327 > 7 15 Ba 0.98909397459213 0.24423106419379 0.12500000000000 137.327 > 8 16 Ba 0.98909397459213 0.24423106419379 0.62500000000000 137.327 > 8 17 Ba 0.66666666666667 0.33333333333333 0.00066205764285 137.327 > 9 18 Ba 0.66666666666667 0.33333333333333 0.50066205764285 137.327 > 9 19 Ba 0.25513708960166 0.01090602540787 0.12500000000000 137.327 > 10 20 Ba 0.25513708960166 0.01090602540787 0.62500000000000 137.327 > 10 *21 As 0.96477887295689 0.37094833007554 0.37500000000000 74.922 > 11 22 As 0.96477887295689 0.37094833007554 0.87500000000000 74.922 > 11 23 As 0.59383054288136 0.96477887295689 0.12500000000000 74.922 > 12 24 As 0.59383054288136 0.96477887295689 0.62500000000000 74.922 > 12 25 As 0.37094833007554 0.40616945711864 0.12500000000000 74.922 > 13 26 As 0.37094833007554 0.40616945711864 0.62500000000000 74.922 > 13 27 As 0.40616945711864 0.03522112704311 0.37500000000000 74.922 > 14 28 As 0.40616945711864 0.03522112704311 0.87500000000000 74.922 > 14 29 As 0.03522112704311 0.62905166992446 0.12500000000000 74.922 > 15 30 As 0.03522112704311 0.62905166992446 0.62500000000000 74.922 > 15 31 As 0.62905166992446 0.59383054288136 0.37500000000000 74.922 > 16 32 As 0.62905166992446 0.59383054288136 0.87500000000000 74.922 > 16 *33 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 17 34 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 17 35 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 18 36 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 18 *37 O 0.64407320305231 0.90488102797907 0.03648367112621 15.999 > 19 38 O 0.64407320305231 0.90488102797907 0.53648367112621 15.999 > 19 *39 O 0.33026994732096 0.85010755746669 0.37500000000000 15.999 > 20 40 O 0.33026994732096 0.85010755746669 0.87500000000000 15.999 > 20 41 O 0.35592679694769 0.09511897202093 0.28648367112621 15.999 > 21 42 O 0.35592679694769 0.09511897202093 0.78648367112621 15.999 > 21 *43 O 0.40721219249310 0.87808736502603 0.12500000000000 15.999 > 22 44 O 0.40721219249310 0.87808736502603 0.62500000000000 15.999 > 22 45 O 0.09511897202093 0.73919217507324 0.21351632887379 15.999 > 23 46 O 0.09511897202093 0.73919217507324 0.71351632887379 15.999 > 23 47 O 0.66973005267904 0.14989244253331 0.12500000000000 15.999 > 24 48 O 0.66973005267904 0.14989244253331 0.62500000000000 15.999 > 24 49 O 0.85010755746669 0.51983761014572 0.12500000000000 15.999 > 25 50 O 0.85010755746669 0.51983761014572 0.62500000000000 15.999 > 25 51 O 0.12191263497398 0.52912482746708 0.12500000000000 15.999 > 26 52 O 0.12191263497398 0.52912482746708 0.62500000000000 15.999 > 26 53 O 0.59278780750690 0.12191263497398 0.37500000000000 15.999 > 27 54 O 0.59278780750690 0.12191263497398 0.87500000000000 15.999 > 27 55 O 0.73919217507324 0.64407320305231 0.46351632887379 15.999 > 28 56 O 0.73919217507324 0.64407320305231 0.96351632887379 15.999 > 28 57 O 0.09511897202093 0.73919217507324 0.03648367112621 15.999 > 29 58 O 0.09511897202093 0.73919217507324 0.53648367112621 15.999 > 29 59 O 0.87808736502603 0.47087517253292 0.37500000000000 15.999 > 30 60 O 0.87808736502603 0.47087517253292 0.87500000000000 15.999 > 30 61 O 0.47087517253292 0.59278780750690 0.12500000000000 15.999 > 31 62 O 0.47087517253292 0.59278780750690 0.62500000000000 15.999 > 31 63 O 0.90488102797907 0.26080782492676 0.46351632887379 15.999 > 32 64 O 0.90488102797907 0.26080782492676 0.96351632887379 15.999 > 32 65 O 0.90488102797907 0.26080782492676 0.28648367112621 15.999 > 33 66 O 0.90488102797907 0.26080782492676 0.78648367112621 15.999 > 33 67 O 0.48016238985428 0.33026994732096 0.12500000000000 15.999 > 34 68 O 0.48016238985428 0.33026994732096 0.62500000000000 15.999 > 34 69 O 0.35592679694769 0.09511897202093 0.46351632887379 15.999 > 35 70 O 0.35592679694769 0.09511897202093 0.96351632887379 15.999 > 35 71 O 0.73919217507324 0.64407320305231 0.28648367112621 15.999 > 36 72 O 0.73919217507324 0.64407320305231 0.78648367112621 15.999 > 36 73 O 0.14989244253331 0.48016238985428 0.37500000000000 15.999 > 37 74 O 0.14989244253331 0.48016238985428 0.87500000000000 15.999 > 37 75 O 0.26080782492676 0.35592679694769 0.03648367112621 15.999 > 38 76 O 0.26080782492676 0.35592679694769 0.53648367112621 15.999 > 38 77 O 0.51983761014572 0.66973005267904 0.37500000000000 15.999 > 39 78 O 0.51983761014572 0.66973005267904 0.87500000000000 15.999 > 39 79 O 0.26080782492676 0.35592679694769 0.21351632887379 15.999 > 40 80 O 0.26080782492676 0.35592679694769 0.71351632887379 15.999 > 40 81 O 0.64407320305231 0.90488102797907 0.21351632887379 15.999 > 41 82 O 0.64407320305231 0.90488102797907 0.71351632887379 15.999 > 41 83 O 0.52912482746708 0.40721219249310 0.37500000000000 15.999 > 42 84 O 0.52912482746708 0.40721219249310 0.87500000000000 15.999 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3028781 -0.0000361 0.0000000 0.0000361 3.3028781 0.0000000 0.0000000 0.0000000 3.3025615 -------------------------- Born effective charges -------------------------- 1 Ba 2.6602145 0.0885596 0.0000000 -0.0885596 2.6602145 -0.0000000 0.0000000 0.0000000 2.8059585 2 Ba 2.6602145 0.0885596 0.0000000 -0.0885596 2.6602145 -0.0000000 0.0000000 0.0000000 2.8059585 3 Ba 2.6197650 0.0608232 0.0000000 0.1222127 2.7204427 -0.0000000 0.0000000 0.0000000 2.9211801 4 Ba 2.6602145 0.0885596 0.0000000 -0.0885596 2.6602145 -0.0000000 0.0000000 0.0000000 2.8059585 5 Ba 2.6160164 -0.1200485 0.0000000 -0.0586589 2.7241913 -0.0000000 0.0000000 0.0000000 2.9211801 6 Ba 2.7745302 -0.0328590 0.0000000 0.0285305 2.5656775 -0.0000000 0.0000000 0.0000000 2.9211801 7 Ba 2.7745302 -0.0328590 0.0000000 0.0285305 2.5656775 -0.0000000 0.0000000 0.0000000 2.9211801 8 Ba 2.6197650 0.0608232 0.0000000 0.1222127 2.7204427 -0.0000000 0.0000000 0.0000000 2.9211801 9 Ba 2.6602145 0.0885596 0.0000000 -0.0885596 2.6602145 -0.0000000 0.0000000 0.0000000 2.8059585 10 Ba 2.6160164 -0.1200485 0.0000000 -0.0586589 2.7241913 -0.0000000 0.0000000 0.0000000 2.9211801 11 As 3.4705457 0.1264553 0.0000000 0.2243922 3.1656777 -0.0000000 0.0000000 0.0000000 2.9937996 12 As 3.0899732 -0.0046686 0.0000000 0.0932682 3.5462501 -0.0000000 0.0000000 0.0000000 2.9937996 13 As 3.3938161 -0.2686920 0.0000000 -0.1707552 3.2424072 -0.0000000 0.0000000 0.0000000 2.9937996 14 As 3.0899732 -0.0046686 0.0000000 0.0932682 3.5462501 -0.0000000 0.0000000 0.0000000 2.9937996 15 As 3.4705457 0.1264553 0.0000000 0.2243922 3.1656777 -0.0000000 0.0000000 0.0000000 2.9937996 16 As 3.3938161 -0.2686920 0.0000000 -0.1707552 3.2424072 -0.0000000 0.0000000 0.0000000 2.9937996 17 Cl -1.2460414 -0.0469006 0.0000000 0.0469006 -1.2460414 -0.0000000 0.0000000 0.0000000 -1.4943731 18 Cl -1.2460414 -0.0469006 0.0000000 0.0469006 -1.2460414 -0.0000000 0.0000000 0.0000000 -1.4943731 19 O -1.6863666 0.1117425 0.3761051 0.0836557 -1.5021395 -0.0835072 0.3565271 -0.0952433 -2.2295871 20 O -1.4590756 0.2216897 0.0000000 0.2228046 -2.6998316 -0.0000000 0.0000000 0.0000000 -1.4630562 21 O -1.6863666 0.1117425 -0.3761051 0.0836557 -1.5021395 0.0835072 -0.3565271 0.0952433 -2.2295871 22 O -2.3433893 -0.2368707 0.0000000 -0.2543260 -1.8133808 -0.0000000 0.0000000 0.0000000 -1.3652640 23 O -1.4635863 0.0449665 0.1157332 0.0168797 -1.7249198 -0.3674702 0.0957804 -0.3563832 -2.2295871 24 O -1.4590756 0.2216897 0.0000000 0.2228046 -2.6998316 -0.0000000 0.0000000 0.0000000 -1.4630562 25 O -2.1971709 -0.6489441 0.0000000 -0.6478292 -1.9617363 -0.0000000 0.0000000 0.0000000 -1.4630562 26 O -2.1585773 0.3610272 0.0000000 0.3435720 -1.9981928 -0.0000000 0.0000000 0.0000000 -1.3652640 27 O -2.3433893 -0.2368707 0.0000000 -0.2543260 -1.8133808 -0.0000000 0.0000000 0.0000000 -1.3652640 28 O -1.6328062 -0.1145789 -0.2603719 -0.1426657 -1.5556999 -0.2839630 -0.2607467 -0.2611399 -2.2295871 29 O -1.4635863 0.0449665 -0.1157332 0.0168797 -1.7249198 0.3674702 -0.0957804 0.3563832 -2.2295871 30 O -2.1585773 0.3610272 0.0000000 0.3435720 -1.9981928 -0.0000000 0.0000000 0.0000000 -1.3652640 31 O -1.7331885 -0.0979736 0.0000000 -0.1154289 -2.4235816 -0.0000000 0.0000000 0.0000000 -1.3652640 32 O -1.4635863 0.0449665 -0.1157332 0.0168797 -1.7249198 0.3674702 -0.0957804 0.3563832 -2.2295871 33 O -1.4635863 0.0449665 0.1157332 0.0168797 -1.7249198 -0.3674702 0.0957804 -0.3563832 -2.2295871 34 O -2.5821143 0.4255821 0.0000000 0.4266970 -1.5767929 -0.0000000 0.0000000 0.0000000 -1.4630562 35 O -1.6863666 0.1117425 0.3761051 0.0836557 -1.5021395 -0.0835072 0.3565271 -0.0952433 -2.2295871 36 O -1.6328062 -0.1145789 0.2603719 -0.1426657 -1.5556999 0.2839630 0.2607467 0.2611399 -2.2295871 37 O -2.1971709 -0.6489441 0.0000000 -0.6478292 -1.9617363 -0.0000000 0.0000000 0.0000000 -1.4630562 38 O -1.6328062 -0.1145789 -0.2603719 -0.1426657 -1.5556999 -0.2839630 -0.2607467 -0.2611399 -2.2295871 39 O -2.5821143 0.4255821 0.0000000 0.4266970 -1.5767929 -0.0000000 0.0000000 0.0000000 -1.4630562 40 O -1.6328062 -0.1145789 0.2603719 -0.1426657 -1.5556999 0.2839630 0.2607467 0.2611399 -2.2295871 41 O -1.6863666 0.1117425 -0.3761051 0.0836557 -1.5021395 0.0835072 -0.3565271 0.0952433 -2.2295871 42 O -1.7331885 -0.0979736 0.0000000 -0.1154289 -2.4235816 -0.0000000 0.0000000 0.0000000 -1.3652640 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 16002/16002 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1380 Number of blocks in projector: 630 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 709 Use submatrix version of eigh solver. (1) Block: 500 / 709 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 709 / 709 (1) 198 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 191 Use standard eigh solver. Tree of FC basis block matrices: - (1380, 1346), data: False |-- (191, 184), data: True |-- (480, 476), data: True |-- (709, 686), data: False |-- (709, 11), data: (709, 34) @ (34, 11) |-- (209, 198), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 480 - Time: 1.289 Solver_block: 200 / 480 - Time: 1.291 Solver_block: 300 / 480 - Time: 1.294 Solver_block: 400 / 480 - Time: 1.291 Solver_block: 480 / 480 - Time: 1.064 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.263 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 252/252 Permutation basis: 16002/16002 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1380 Number of blocks in projector: 630 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 709 Use submatrix version of eigh solver. (1) Block: 500 / 709 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 709 / 709 (1) 198 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 191 Use standard eigh solver. Tree of FC basis block matrices: - (1380, 1346), data: False |-- (191, 184), data: True |-- (480, 476), data: True |-- (709, 686), data: False |-- (709, 11), data: (709, 34) @ (34, 11) |-- (209, 198), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:55:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:55:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.550445573473525 0.000000000000000 0.000000000000000 b -5.275222786736762 9.136953887873151 0.000000000000000 c 0.000000000000000 0.000000000000000 7.733053760000000 Atomic positions (fractional): 1 Ba 0.66666666666667 0.33333333333333 0.49867588471430 137.327 2 Ba 0.33333333333333 0.66666666666667 0.50132411528570 137.327 3 Ba 0.01090602540787 0.75576893580621 0.75000000000000 137.327 4 Ba 0.33333333333333 0.66666666666667 0.99867588471430 137.327 5 Ba 0.74486291039834 0.98909397459213 0.75000000000000 137.327 6 Ba 0.24423106419379 0.25513708960166 0.75000000000000 137.327 7 Ba 0.75576893580621 0.74486291039834 0.25000000000000 137.327 8 Ba 0.98909397459213 0.24423106419379 0.25000000000000 137.327 9 Ba 0.66666666666667 0.33333333333333 0.00132411528570 137.327 10 Ba 0.25513708960166 0.01090602540787 0.25000000000000 137.327 11 As 0.96477887295689 0.37094833007554 0.75000000000000 74.922 12 As 0.59383054288136 0.96477887295689 0.25000000000000 74.922 13 As 0.37094833007554 0.40616945711864 0.25000000000000 74.922 14 As 0.40616945711864 0.03522112704311 0.75000000000000 74.922 15 As 0.03522112704311 0.62905166992446 0.25000000000000 74.922 16 As 0.62905166992446 0.59383054288136 0.75000000000000 74.922 17 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 18 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 19 O 0.64407320305231 0.90488102797907 0.07296734225241 15.999 20 O 0.33026994732096 0.85010755746669 0.75000000000000 15.999 21 O 0.35592679694769 0.09511897202093 0.57296734225241 15.999 22 O 0.40721219249310 0.87808736502603 0.25000000000000 15.999 23 O 0.09511897202093 0.73919217507324 0.42703265774758 15.999 24 O 0.66973005267904 0.14989244253331 0.25000000000000 15.999 25 O 0.85010755746669 0.51983761014572 0.25000000000000 15.999 26 O 0.12191263497398 0.52912482746708 0.25000000000000 15.999 27 O 0.59278780750690 0.12191263497398 0.75000000000000 15.999 28 O 0.73919217507324 0.64407320305231 0.92703265774759 15.999 29 O 0.09511897202093 0.73919217507324 0.07296734225241 15.999 30 O 0.87808736502603 0.47087517253292 0.75000000000000 15.999 31 O 0.47087517253292 0.59278780750690 0.25000000000000 15.999 32 O 0.90488102797907 0.26080782492676 0.92703265774759 15.999 33 O 0.90488102797907 0.26080782492676 0.57296734225241 15.999 34 O 0.48016238985428 0.33026994732096 0.25000000000000 15.999 35 O 0.35592679694769 0.09511897202093 0.92703265774759 15.999 36 O 0.73919217507324 0.64407320305231 0.57296734225241 15.999 37 O 0.14989244253331 0.48016238985428 0.75000000000000 15.999 38 O 0.26080782492676 0.35592679694769 0.07296734225241 15.999 39 O 0.51983761014572 0.66973005267904 0.75000000000000 15.999 40 O 0.26080782492676 0.35592679694769 0.42703265774758 15.999 41 O 0.64407320305231 0.90488102797907 0.42703265774758 15.999 42 O 0.52912482746708 0.40721219249310 0.75000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.550445573473525 0.000000000000000 0.000000000000000 b -5.275222786736762 9.136953887873151 0.000000000000000 c 0.000000000000000 0.000000000000000 15.466107520000000 Atomic positions (fractional): 1 Ba 0.66666666666667 0.33333333333333 0.24933794235715 137.327 > 1 2 Ba 0.66666666666667 0.33333333333333 0.74933794235715 137.327 > 1 3 Ba 0.33333333333333 0.66666666666667 0.25066205764285 137.327 > 3 4 Ba 0.33333333333333 0.66666666666667 0.75066205764285 137.327 > 3 5 Ba 0.01090602540787 0.75576893580621 0.37500000000000 137.327 > 5 6 Ba 0.01090602540787 0.75576893580621 0.87500000000000 137.327 > 5 7 Ba 0.33333333333333 0.66666666666667 0.49933794235715 137.327 > 7 8 Ba 0.33333333333333 0.66666666666667 0.99933794235715 137.327 > 7 9 Ba 0.74486291039834 0.98909397459213 0.37500000000000 137.327 > 9 10 Ba 0.74486291039834 0.98909397459213 0.87500000000000 137.327 > 9 11 Ba 0.24423106419379 0.25513708960166 0.37500000000000 137.327 > 11 12 Ba 0.24423106419379 0.25513708960166 0.87500000000000 137.327 > 11 13 Ba 0.75576893580621 0.74486291039834 0.12500000000000 137.327 > 13 14 Ba 0.75576893580621 0.74486291039834 0.62500000000000 137.327 > 13 15 Ba 0.98909397459213 0.24423106419379 0.12500000000000 137.327 > 15 16 Ba 0.98909397459213 0.24423106419379 0.62500000000000 137.327 > 15 17 Ba 0.66666666666667 0.33333333333333 0.00066205764285 137.327 > 17 18 Ba 0.66666666666667 0.33333333333333 0.50066205764285 137.327 > 17 19 Ba 0.25513708960166 0.01090602540787 0.12500000000000 137.327 > 19 20 Ba 0.25513708960166 0.01090602540787 0.62500000000000 137.327 > 19 21 As 0.96477887295689 0.37094833007554 0.37500000000000 74.922 > 21 22 As 0.96477887295689 0.37094833007554 0.87500000000000 74.922 > 21 23 As 0.59383054288136 0.96477887295689 0.12500000000000 74.922 > 23 24 As 0.59383054288136 0.96477887295689 0.62500000000000 74.922 > 23 25 As 0.37094833007554 0.40616945711864 0.12500000000000 74.922 > 25 26 As 0.37094833007554 0.40616945711864 0.62500000000000 74.922 > 25 27 As 0.40616945711864 0.03522112704311 0.37500000000000 74.922 > 27 28 As 0.40616945711864 0.03522112704311 0.87500000000000 74.922 > 27 29 As 0.03522112704311 0.62905166992446 0.12500000000000 74.922 > 29 30 As 0.03522112704311 0.62905166992446 0.62500000000000 74.922 > 29 31 As 0.62905166992446 0.59383054288136 0.37500000000000 74.922 > 31 32 As 0.62905166992446 0.59383054288136 0.87500000000000 74.922 > 31 33 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 33 34 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 33 35 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 35 36 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 35 37 O 0.64407320305231 0.90488102797907 0.03648367112621 15.999 > 37 38 O 0.64407320305231 0.90488102797907 0.53648367112621 15.999 > 37 39 O 0.33026994732096 0.85010755746669 0.37500000000000 15.999 > 39 40 O 0.33026994732096 0.85010755746669 0.87500000000000 15.999 > 39 41 O 0.35592679694769 0.09511897202093 0.28648367112621 15.999 > 41 42 O 0.35592679694769 0.09511897202093 0.78648367112621 15.999 > 41 43 O 0.40721219249310 0.87808736502603 0.12500000000000 15.999 > 43 44 O 0.40721219249310 0.87808736502603 0.62500000000000 15.999 > 43 45 O 0.09511897202093 0.73919217507324 0.21351632887379 15.999 > 45 46 O 0.09511897202093 0.73919217507324 0.71351632887379 15.999 > 45 47 O 0.66973005267904 0.14989244253331 0.12500000000000 15.999 > 47 48 O 0.66973005267904 0.14989244253331 0.62500000000000 15.999 > 47 49 O 0.85010755746669 0.51983761014572 0.12500000000000 15.999 > 49 50 O 0.85010755746669 0.51983761014572 0.62500000000000 15.999 > 49 51 O 0.12191263497398 0.52912482746708 0.12500000000000 15.999 > 51 52 O 0.12191263497398 0.52912482746708 0.62500000000000 15.999 > 51 53 O 0.59278780750690 0.12191263497398 0.37500000000000 15.999 > 53 54 O 0.59278780750690 0.12191263497398 0.87500000000000 15.999 > 53 55 O 0.73919217507324 0.64407320305231 0.46351632887379 15.999 > 55 56 O 0.73919217507324 0.64407320305231 0.96351632887379 15.999 > 55 57 O 0.09511897202093 0.73919217507324 0.03648367112621 15.999 > 57 58 O 0.09511897202093 0.73919217507324 0.53648367112621 15.999 > 57 59 O 0.87808736502603 0.47087517253292 0.37500000000000 15.999 > 59 60 O 0.87808736502603 0.47087517253292 0.87500000000000 15.999 > 59 61 O 0.47087517253292 0.59278780750690 0.12500000000000 15.999 > 61 62 O 0.47087517253292 0.59278780750690 0.62500000000000 15.999 > 61 63 O 0.90488102797907 0.26080782492676 0.46351632887379 15.999 > 63 64 O 0.90488102797907 0.26080782492676 0.96351632887379 15.999 > 63 65 O 0.90488102797907 0.26080782492676 0.28648367112621 15.999 > 65 66 O 0.90488102797907 0.26080782492676 0.78648367112621 15.999 > 65 67 O 0.48016238985428 0.33026994732096 0.12500000000000 15.999 > 67 68 O 0.48016238985428 0.33026994732096 0.62500000000000 15.999 > 67 69 O 0.35592679694769 0.09511897202093 0.46351632887379 15.999 > 69 70 O 0.35592679694769 0.09511897202093 0.96351632887379 15.999 > 69 71 O 0.73919217507324 0.64407320305231 0.28648367112621 15.999 > 71 72 O 0.73919217507324 0.64407320305231 0.78648367112621 15.999 > 71 73 O 0.14989244253331 0.48016238985428 0.37500000000000 15.999 > 73 74 O 0.14989244253331 0.48016238985428 0.87500000000000 15.999 > 73 75 O 0.26080782492676 0.35592679694769 0.03648367112621 15.999 > 75 76 O 0.26080782492676 0.35592679694769 0.53648367112621 15.999 > 75 77 O 0.51983761014572 0.66973005267904 0.37500000000000 15.999 > 77 78 O 0.51983761014572 0.66973005267904 0.87500000000000 15.999 > 77 79 O 0.26080782492676 0.35592679694769 0.21351632887379 15.999 > 79 80 O 0.26080782492676 0.35592679694769 0.71351632887379 15.999 > 79 81 O 0.64407320305231 0.90488102797907 0.21351632887379 15.999 > 81 82 O 0.64407320305231 0.90488102797907 0.71351632887379 15.999 > 81 83 O 0.52912482746708 0.40721219249310 0.37500000000000 15.999 > 83 84 O 0.52912482746708 0.40721219249310 0.87500000000000 15.999 > 83 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3028781 -0.0000361 0.0000000 0.0000361 3.3028781 0.0000000 0.0000000 0.0000000 3.3025615 -------------------------- Born effective charges -------------------------- 1 Ba 2.6602145 0.0885596 0.0000000 -0.0885596 2.6602145 -0.0000000 0.0000000 0.0000000 2.8059585 2 Ba 2.6602145 0.0885596 0.0000000 -0.0885596 2.6602145 -0.0000000 0.0000000 0.0000000 2.8059585 3 Ba 2.6197650 0.0608232 0.0000000 0.1222127 2.7204427 -0.0000000 0.0000000 0.0000000 2.9211801 4 Ba 2.6602145 0.0885596 0.0000000 -0.0885596 2.6602145 -0.0000000 0.0000000 0.0000000 2.8059585 5 Ba 2.6160164 -0.1200485 0.0000000 -0.0586589 2.7241913 -0.0000000 0.0000000 0.0000000 2.9211801 6 Ba 2.7745302 -0.0328590 0.0000000 0.0285305 2.5656775 -0.0000000 0.0000000 0.0000000 2.9211801 7 Ba 2.7745302 -0.0328590 0.0000000 0.0285305 2.5656775 -0.0000000 0.0000000 0.0000000 2.9211801 8 Ba 2.6197650 0.0608232 0.0000000 0.1222127 2.7204427 -0.0000000 0.0000000 0.0000000 2.9211801 9 Ba 2.6602145 0.0885596 0.0000000 -0.0885596 2.6602145 -0.0000000 0.0000000 0.0000000 2.8059585 10 Ba 2.6160164 -0.1200485 0.0000000 -0.0586589 2.7241913 -0.0000000 0.0000000 0.0000000 2.9211801 11 As 3.4705457 0.1264553 0.0000000 0.2243922 3.1656777 -0.0000000 0.0000000 0.0000000 2.9937996 12 As 3.0899732 -0.0046686 0.0000000 0.0932682 3.5462501 -0.0000000 0.0000000 0.0000000 2.9937996 13 As 3.3938161 -0.2686920 0.0000000 -0.1707552 3.2424072 -0.0000000 0.0000000 0.0000000 2.9937996 14 As 3.0899732 -0.0046686 0.0000000 0.0932682 3.5462501 -0.0000000 0.0000000 0.0000000 2.9937996 15 As 3.4705457 0.1264553 0.0000000 0.2243922 3.1656777 -0.0000000 0.0000000 0.0000000 2.9937996 16 As 3.3938161 -0.2686920 0.0000000 -0.1707552 3.2424072 -0.0000000 0.0000000 0.0000000 2.9937996 17 Cl -1.2460414 -0.0469006 0.0000000 0.0469006 -1.2460414 -0.0000000 0.0000000 0.0000000 -1.4943731 18 Cl -1.2460414 -0.0469006 0.0000000 0.0469006 -1.2460414 -0.0000000 0.0000000 0.0000000 -1.4943731 19 O -1.6863666 0.1117425 0.3761051 0.0836557 -1.5021395 -0.0835072 0.3565271 -0.0952433 -2.2295871 20 O -1.4590756 0.2216897 0.0000000 0.2228046 -2.6998316 -0.0000000 0.0000000 0.0000000 -1.4630562 21 O -1.6863666 0.1117425 -0.3761051 0.0836557 -1.5021395 0.0835072 -0.3565271 0.0952433 -2.2295871 22 O -2.3433893 -0.2368707 0.0000000 -0.2543260 -1.8133808 -0.0000000 0.0000000 0.0000000 -1.3652640 23 O -1.4635863 0.0449665 0.1157332 0.0168797 -1.7249198 -0.3674702 0.0957804 -0.3563832 -2.2295871 24 O -1.4590756 0.2216897 0.0000000 0.2228046 -2.6998316 -0.0000000 0.0000000 0.0000000 -1.4630562 25 O -2.1971709 -0.6489441 0.0000000 -0.6478292 -1.9617363 -0.0000000 0.0000000 0.0000000 -1.4630562 26 O -2.1585773 0.3610272 0.0000000 0.3435720 -1.9981928 -0.0000000 0.0000000 0.0000000 -1.3652640 27 O -2.3433893 -0.2368707 0.0000000 -0.2543260 -1.8133808 -0.0000000 0.0000000 0.0000000 -1.3652640 28 O -1.6328062 -0.1145789 -0.2603719 -0.1426657 -1.5556999 -0.2839630 -0.2607467 -0.2611399 -2.2295871 29 O -1.4635863 0.0449665 -0.1157332 0.0168797 -1.7249198 0.3674702 -0.0957804 0.3563832 -2.2295871 30 O -2.1585773 0.3610272 0.0000000 0.3435720 -1.9981928 -0.0000000 0.0000000 0.0000000 -1.3652640 31 O -1.7331885 -0.0979736 0.0000000 -0.1154289 -2.4235816 -0.0000000 0.0000000 0.0000000 -1.3652640 32 O -1.4635863 0.0449665 -0.1157332 0.0168797 -1.7249198 0.3674702 -0.0957804 0.3563832 -2.2295871 33 O -1.4635863 0.0449665 0.1157332 0.0168797 -1.7249198 -0.3674702 0.0957804 -0.3563832 -2.2295871 34 O -2.5821143 0.4255821 0.0000000 0.4266970 -1.5767929 -0.0000000 0.0000000 0.0000000 -1.4630562 35 O -1.6863666 0.1117425 0.3761051 0.0836557 -1.5021395 -0.0835072 0.3565271 -0.0952433 -2.2295871 36 O -1.6328062 -0.1145789 0.2603719 -0.1426657 -1.5556999 0.2839630 0.2607467 0.2611399 -2.2295871 37 O -2.1971709 -0.6489441 0.0000000 -0.6478292 -1.9617363 -0.0000000 0.0000000 0.0000000 -1.4630562 38 O -1.6328062 -0.1145789 -0.2603719 -0.1426657 -1.5556999 -0.2839630 -0.2607467 -0.2611399 -2.2295871 39 O -2.5821143 0.4255821 0.0000000 0.4266970 -1.5767929 -0.0000000 0.0000000 0.0000000 -1.4630562 40 O -1.6328062 -0.1145789 0.2603719 -0.1426657 -1.5556999 0.2839630 0.2607467 0.2611399 -2.2295871 41 O -1.6863666 0.1117425 -0.3761051 0.0836557 -1.5021395 0.0835072 -0.3565271 0.0952433 -2.2295871 42 O -1.7331885 -0.0979736 0.0000000 -0.1154289 -2.4235816 -0.0000000 0.0000000 0.0000000 -1.3652640 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 (yyz) -0.00000003 (yyz) -0.00000003 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 12:55:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:55:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.550445573473525 0.000000000000000 0.000000000000000 b -5.275222786736762 9.136953887873151 0.000000000000000 c 0.000000000000000 0.000000000000000 7.733053760000000 Atomic positions (fractional): 1 Ba 0.66666666666667 0.33333333333333 0.49867588471430 137.327 2 Ba 0.33333333333333 0.66666666666667 0.50132411528570 137.327 3 Ba 0.01090602540787 0.75576893580621 0.75000000000000 137.327 4 Ba 0.33333333333333 0.66666666666667 0.99867588471430 137.327 5 Ba 0.74486291039834 0.98909397459213 0.75000000000000 137.327 6 Ba 0.24423106419379 0.25513708960166 0.75000000000000 137.327 7 Ba 0.75576893580621 0.74486291039834 0.25000000000000 137.327 8 Ba 0.98909397459213 0.24423106419379 0.25000000000000 137.327 9 Ba 0.66666666666667 0.33333333333333 0.00132411528570 137.327 10 Ba 0.25513708960166 0.01090602540787 0.25000000000000 137.327 11 As 0.96477887295689 0.37094833007554 0.75000000000000 74.922 12 As 0.59383054288136 0.96477887295689 0.25000000000000 74.922 13 As 0.37094833007554 0.40616945711864 0.25000000000000 74.922 14 As 0.40616945711864 0.03522112704311 0.75000000000000 74.922 15 As 0.03522112704311 0.62905166992446 0.25000000000000 74.922 16 As 0.62905166992446 0.59383054288136 0.75000000000000 74.922 17 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 18 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 19 O 0.64407320305231 0.90488102797907 0.07296734225241 15.999 20 O 0.33026994732096 0.85010755746669 0.75000000000000 15.999 21 O 0.35592679694769 0.09511897202093 0.57296734225241 15.999 22 O 0.40721219249310 0.87808736502603 0.25000000000000 15.999 23 O 0.09511897202093 0.73919217507324 0.42703265774758 15.999 24 O 0.66973005267904 0.14989244253331 0.25000000000000 15.999 25 O 0.85010755746669 0.51983761014572 0.25000000000000 15.999 26 O 0.12191263497398 0.52912482746708 0.25000000000000 15.999 27 O 0.59278780750690 0.12191263497398 0.75000000000000 15.999 28 O 0.73919217507324 0.64407320305231 0.92703265774759 15.999 29 O 0.09511897202093 0.73919217507324 0.07296734225241 15.999 30 O 0.87808736502603 0.47087517253292 0.75000000000000 15.999 31 O 0.47087517253292 0.59278780750690 0.25000000000000 15.999 32 O 0.90488102797907 0.26080782492676 0.92703265774759 15.999 33 O 0.90488102797907 0.26080782492676 0.57296734225241 15.999 34 O 0.48016238985428 0.33026994732096 0.25000000000000 15.999 35 O 0.35592679694769 0.09511897202093 0.92703265774759 15.999 36 O 0.73919217507324 0.64407320305231 0.57296734225241 15.999 37 O 0.14989244253331 0.48016238985428 0.75000000000000 15.999 38 O 0.26080782492676 0.35592679694769 0.07296734225241 15.999 39 O 0.51983761014572 0.66973005267904 0.75000000000000 15.999 40 O 0.26080782492676 0.35592679694769 0.42703265774758 15.999 41 O 0.64407320305231 0.90488102797907 0.42703265774758 15.999 42 O 0.52912482746708 0.40721219249310 0.75000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.550445573473525 0.000000000000000 0.000000000000000 b -5.275222786736762 9.136953887873151 0.000000000000000 c 0.000000000000000 0.000000000000000 15.466107520000000 Atomic positions (fractional): 1 Ba 0.66666666666667 0.33333333333333 0.24933794235715 137.327 > 1 2 Ba 0.66666666666667 0.33333333333333 0.74933794235715 137.327 > 1 3 Ba 0.33333333333333 0.66666666666667 0.25066205764285 137.327 > 3 4 Ba 0.33333333333333 0.66666666666667 0.75066205764285 137.327 > 3 5 Ba 0.01090602540787 0.75576893580621 0.37500000000000 137.327 > 5 6 Ba 0.01090602540787 0.75576893580621 0.87500000000000 137.327 > 5 7 Ba 0.33333333333333 0.66666666666667 0.49933794235715 137.327 > 7 8 Ba 0.33333333333333 0.66666666666667 0.99933794235715 137.327 > 7 9 Ba 0.74486291039834 0.98909397459213 0.37500000000000 137.327 > 9 10 Ba 0.74486291039834 0.98909397459213 0.87500000000000 137.327 > 9 11 Ba 0.24423106419379 0.25513708960166 0.37500000000000 137.327 > 11 12 Ba 0.24423106419379 0.25513708960166 0.87500000000000 137.327 > 11 13 Ba 0.75576893580621 0.74486291039834 0.12500000000000 137.327 > 13 14 Ba 0.75576893580621 0.74486291039834 0.62500000000000 137.327 > 13 15 Ba 0.98909397459213 0.24423106419379 0.12500000000000 137.327 > 15 16 Ba 0.98909397459213 0.24423106419379 0.62500000000000 137.327 > 15 17 Ba 0.66666666666667 0.33333333333333 0.00066205764285 137.327 > 17 18 Ba 0.66666666666667 0.33333333333333 0.50066205764285 137.327 > 17 19 Ba 0.25513708960166 0.01090602540787 0.12500000000000 137.327 > 19 20 Ba 0.25513708960166 0.01090602540787 0.62500000000000 137.327 > 19 21 As 0.96477887295689 0.37094833007554 0.37500000000000 74.922 > 21 22 As 0.96477887295689 0.37094833007554 0.87500000000000 74.922 > 21 23 As 0.59383054288136 0.96477887295689 0.12500000000000 74.922 > 23 24 As 0.59383054288136 0.96477887295689 0.62500000000000 74.922 > 23 25 As 0.37094833007554 0.40616945711864 0.12500000000000 74.922 > 25 26 As 0.37094833007554 0.40616945711864 0.62500000000000 74.922 > 25 27 As 0.40616945711864 0.03522112704311 0.37500000000000 74.922 > 27 28 As 0.40616945711864 0.03522112704311 0.87500000000000 74.922 > 27 29 As 0.03522112704311 0.62905166992446 0.12500000000000 74.922 > 29 30 As 0.03522112704311 0.62905166992446 0.62500000000000 74.922 > 29 31 As 0.62905166992446 0.59383054288136 0.37500000000000 74.922 > 31 32 As 0.62905166992446 0.59383054288136 0.87500000000000 74.922 > 31 33 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 33 34 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 33 35 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 35 36 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 35 37 O 0.64407320305231 0.90488102797907 0.03648367112621 15.999 > 37 38 O 0.64407320305231 0.90488102797907 0.53648367112621 15.999 > 37 39 O 0.33026994732096 0.85010755746669 0.37500000000000 15.999 > 39 40 O 0.33026994732096 0.85010755746669 0.87500000000000 15.999 > 39 41 O 0.35592679694769 0.09511897202093 0.28648367112621 15.999 > 41 42 O 0.35592679694769 0.09511897202093 0.78648367112621 15.999 > 41 43 O 0.40721219249310 0.87808736502603 0.12500000000000 15.999 > 43 44 O 0.40721219249310 0.87808736502603 0.62500000000000 15.999 > 43 45 O 0.09511897202093 0.73919217507324 0.21351632887379 15.999 > 45 46 O 0.09511897202093 0.73919217507324 0.71351632887379 15.999 > 45 47 O 0.66973005267904 0.14989244253331 0.12500000000000 15.999 > 47 48 O 0.66973005267904 0.14989244253331 0.62500000000000 15.999 > 47 49 O 0.85010755746669 0.51983761014572 0.12500000000000 15.999 > 49 50 O 0.85010755746669 0.51983761014572 0.62500000000000 15.999 > 49 51 O 0.12191263497398 0.52912482746708 0.12500000000000 15.999 > 51 52 O 0.12191263497398 0.52912482746708 0.62500000000000 15.999 > 51 53 O 0.59278780750690 0.12191263497398 0.37500000000000 15.999 > 53 54 O 0.59278780750690 0.12191263497398 0.87500000000000 15.999 > 53 55 O 0.73919217507324 0.64407320305231 0.46351632887379 15.999 > 55 56 O 0.73919217507324 0.64407320305231 0.96351632887379 15.999 > 55 57 O 0.09511897202093 0.73919217507324 0.03648367112621 15.999 > 57 58 O 0.09511897202093 0.73919217507324 0.53648367112621 15.999 > 57 59 O 0.87808736502603 0.47087517253292 0.37500000000000 15.999 > 59 60 O 0.87808736502603 0.47087517253292 0.87500000000000 15.999 > 59 61 O 0.47087517253292 0.59278780750690 0.12500000000000 15.999 > 61 62 O 0.47087517253292 0.59278780750690 0.62500000000000 15.999 > 61 63 O 0.90488102797907 0.26080782492676 0.46351632887379 15.999 > 63 64 O 0.90488102797907 0.26080782492676 0.96351632887379 15.999 > 63 65 O 0.90488102797907 0.26080782492676 0.28648367112621 15.999 > 65 66 O 0.90488102797907 0.26080782492676 0.78648367112621 15.999 > 65 67 O 0.48016238985428 0.33026994732096 0.12500000000000 15.999 > 67 68 O 0.48016238985428 0.33026994732096 0.62500000000000 15.999 > 67 69 O 0.35592679694769 0.09511897202093 0.46351632887379 15.999 > 69 70 O 0.35592679694769 0.09511897202093 0.96351632887379 15.999 > 69 71 O 0.73919217507324 0.64407320305231 0.28648367112621 15.999 > 71 72 O 0.73919217507324 0.64407320305231 0.78648367112621 15.999 > 71 73 O 0.14989244253331 0.48016238985428 0.37500000000000 15.999 > 73 74 O 0.14989244253331 0.48016238985428 0.87500000000000 15.999 > 73 75 O 0.26080782492676 0.35592679694769 0.03648367112621 15.999 > 75 76 O 0.26080782492676 0.35592679694769 0.53648367112621 15.999 > 75 77 O 0.51983761014572 0.66973005267904 0.37500000000000 15.999 > 77 78 O 0.51983761014572 0.66973005267904 0.87500000000000 15.999 > 77 79 O 0.26080782492676 0.35592679694769 0.21351632887379 15.999 > 79 80 O 0.26080782492676 0.35592679694769 0.71351632887379 15.999 > 79 81 O 0.64407320305231 0.90488102797907 0.21351632887379 15.999 > 81 82 O 0.64407320305231 0.90488102797907 0.71351632887379 15.999 > 81 83 O 0.52912482746708 0.40721219249310 0.37500000000000 15.999 > 83 84 O 0.52912482746708 0.40721219249310 0.87500000000000 15.999 > 83 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3028781 -0.0000361 0.0000000 0.0000361 3.3028781 0.0000000 0.0000000 0.0000000 3.3025615 -------------------------- Born effective charges -------------------------- 1 Ba 2.6602145 0.0885596 0.0000000 -0.0885596 2.6602145 -0.0000000 0.0000000 0.0000000 2.8059585 2 Ba 2.6602145 0.0885596 0.0000000 -0.0885596 2.6602145 -0.0000000 0.0000000 0.0000000 2.8059585 3 Ba 2.6197650 0.0608232 0.0000000 0.1222127 2.7204427 -0.0000000 0.0000000 0.0000000 2.9211801 4 Ba 2.6602145 0.0885596 0.0000000 -0.0885596 2.6602145 -0.0000000 0.0000000 0.0000000 2.8059585 5 Ba 2.6160164 -0.1200485 0.0000000 -0.0586589 2.7241913 -0.0000000 0.0000000 0.0000000 2.9211801 6 Ba 2.7745302 -0.0328590 0.0000000 0.0285305 2.5656775 -0.0000000 0.0000000 0.0000000 2.9211801 7 Ba 2.7745302 -0.0328590 0.0000000 0.0285305 2.5656775 -0.0000000 0.0000000 0.0000000 2.9211801 8 Ba 2.6197650 0.0608232 0.0000000 0.1222127 2.7204427 -0.0000000 0.0000000 0.0000000 2.9211801 9 Ba 2.6602145 0.0885596 0.0000000 -0.0885596 2.6602145 -0.0000000 0.0000000 0.0000000 2.8059585 10 Ba 2.6160164 -0.1200485 0.0000000 -0.0586589 2.7241913 -0.0000000 0.0000000 0.0000000 2.9211801 11 As 3.4705457 0.1264553 0.0000000 0.2243922 3.1656777 -0.0000000 0.0000000 0.0000000 2.9937996 12 As 3.0899732 -0.0046686 0.0000000 0.0932682 3.5462501 -0.0000000 0.0000000 0.0000000 2.9937996 13 As 3.3938161 -0.2686920 0.0000000 -0.1707552 3.2424072 -0.0000000 0.0000000 0.0000000 2.9937996 14 As 3.0899732 -0.0046686 0.0000000 0.0932682 3.5462501 -0.0000000 0.0000000 0.0000000 2.9937996 15 As 3.4705457 0.1264553 0.0000000 0.2243922 3.1656777 -0.0000000 0.0000000 0.0000000 2.9937996 16 As 3.3938161 -0.2686920 0.0000000 -0.1707552 3.2424072 -0.0000000 0.0000000 0.0000000 2.9937996 17 Cl -1.2460414 -0.0469006 0.0000000 0.0469006 -1.2460414 -0.0000000 0.0000000 0.0000000 -1.4943731 18 Cl -1.2460414 -0.0469006 0.0000000 0.0469006 -1.2460414 -0.0000000 0.0000000 0.0000000 -1.4943731 19 O -1.6863666 0.1117425 0.3761051 0.0836557 -1.5021395 -0.0835072 0.3565271 -0.0952433 -2.2295871 20 O -1.4590756 0.2216897 0.0000000 0.2228046 -2.6998316 -0.0000000 0.0000000 0.0000000 -1.4630562 21 O -1.6863666 0.1117425 -0.3761051 0.0836557 -1.5021395 0.0835072 -0.3565271 0.0952433 -2.2295871 22 O -2.3433893 -0.2368707 0.0000000 -0.2543260 -1.8133808 -0.0000000 0.0000000 0.0000000 -1.3652640 23 O -1.4635863 0.0449665 0.1157332 0.0168797 -1.7249198 -0.3674702 0.0957804 -0.3563832 -2.2295871 24 O -1.4590756 0.2216897 0.0000000 0.2228046 -2.6998316 -0.0000000 0.0000000 0.0000000 -1.4630562 25 O -2.1971709 -0.6489441 0.0000000 -0.6478292 -1.9617363 -0.0000000 0.0000000 0.0000000 -1.4630562 26 O -2.1585773 0.3610272 0.0000000 0.3435720 -1.9981928 -0.0000000 0.0000000 0.0000000 -1.3652640 27 O -2.3433893 -0.2368707 0.0000000 -0.2543260 -1.8133808 -0.0000000 0.0000000 0.0000000 -1.3652640 28 O -1.6328062 -0.1145789 -0.2603719 -0.1426657 -1.5556999 -0.2839630 -0.2607467 -0.2611399 -2.2295871 29 O -1.4635863 0.0449665 -0.1157332 0.0168797 -1.7249198 0.3674702 -0.0957804 0.3563832 -2.2295871 30 O -2.1585773 0.3610272 0.0000000 0.3435720 -1.9981928 -0.0000000 0.0000000 0.0000000 -1.3652640 31 O -1.7331885 -0.0979736 0.0000000 -0.1154289 -2.4235816 -0.0000000 0.0000000 0.0000000 -1.3652640 32 O -1.4635863 0.0449665 -0.1157332 0.0168797 -1.7249198 0.3674702 -0.0957804 0.3563832 -2.2295871 33 O -1.4635863 0.0449665 0.1157332 0.0168797 -1.7249198 -0.3674702 0.0957804 -0.3563832 -2.2295871 34 O -2.5821143 0.4255821 0.0000000 0.4266970 -1.5767929 -0.0000000 0.0000000 0.0000000 -1.4630562 35 O -1.6863666 0.1117425 0.3761051 0.0836557 -1.5021395 -0.0835072 0.3565271 -0.0952433 -2.2295871 36 O -1.6328062 -0.1145789 0.2603719 -0.1426657 -1.5556999 0.2839630 0.2607467 0.2611399 -2.2295871 37 O -2.1971709 -0.6489441 0.0000000 -0.6478292 -1.9617363 -0.0000000 0.0000000 0.0000000 -1.4630562 38 O -1.6328062 -0.1145789 -0.2603719 -0.1426657 -1.5556999 -0.2839630 -0.2607467 -0.2611399 -2.2295871 39 O -2.5821143 0.4255821 0.0000000 0.4266970 -1.5767929 -0.0000000 0.0000000 0.0000000 -1.4630562 40 O -1.6328062 -0.1145789 0.2603719 -0.1426657 -1.5556999 0.2839630 0.2607467 0.2611399 -2.2295871 41 O -1.6863666 0.1117425 -0.3761051 0.0836557 -1.5021395 0.0835072 -0.3565271 0.0952433 -2.2295871 42 O -1.7331885 -0.0979736 0.0000000 -0.1154289 -2.4235816 -0.0000000 0.0000000 0.0000000 -1.3652640 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yyz) -0.00000003 (yyz) -0.00000003 (yzy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 6 ] 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: 0.46, Number of G-points: 295, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.676 ( 0.000 0.000 0.000) 0.000 3.676 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 4.078 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.292 ( 0.000 0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 4.506 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.762 ( 0.000 0.000 0.000) 0.000 4.789 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 5.125 ( 0.000 0.000 0.000) 0.000 5.125 ( 0.000 0.000 0.000) 0.000 5.344 ( 0.000 0.000 0.000) 0.000 5.384 ( 0.000 0.000 0.000) 0.000 5.436 ( 0.000 0.000 0.000) 0.000 5.436 ( 0.000 0.000 0.000) 0.000 5.748 ( 0.000 0.000 0.000) 0.000 5.748 ( 0.000 0.000 0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 5.840 ( 0.000 0.000 0.000) 0.000 5.843 ( 0.000 0.000 0.000) 0.000 5.906 ( 0.000 0.000 0.000) 0.000 5.906 ( 0.000 0.000 0.000) 0.000 9.159 ( 0.000 0.000 0.000) 0.000 9.246 ( 0.000 0.000 0.000) 0.000 9.246 ( 0.000 0.000 0.000) 0.000 9.351 ( 0.000 0.000 0.000) 0.000 9.351 ( 0.000 0.000 0.000) 0.000 9.694 ( 0.000 0.000 0.000) 0.000 9.847 ( 0.000 0.000 0.000) 0.000 9.847 ( 0.000 0.000 0.000) 0.000 10.217 ( 0.000 0.000 0.000) 0.000 10.217 ( 0.000 0.000 0.000) 0.000 10.334 ( 0.000 0.000 0.000) 0.000 10.492 ( 0.000 0.000 0.000) 0.000 10.902 ( 0.000 0.000 0.000) 0.000 10.959 ( 0.000 0.000 0.000) 0.000 10.959 ( 0.000 0.000 0.000) 0.000 10.966 ( 0.000 0.000 0.000) 0.000 10.966 ( 0.000 0.000 0.000) 0.000 11.059 ( 0.000 0.000 0.000) 0.000 11.059 ( 0.000 0.000 0.000) 0.000 11.216 ( 0.000 0.000 0.000) 0.000 11.669 ( 0.000 0.000 0.000) 0.000 11.745 ( 0.000 0.000 0.000) 0.000 11.745 ( 0.000 0.000 0.000) 0.000 11.976 ( 0.000 0.000 0.000) 0.000 11.976 ( 0.000 0.000 0.000) 0.000 12.313 ( 0.000 0.000 0.000) 0.000 12.519 ( 0.000 0.000 0.000) 0.000 12.519 ( 0.000 0.000 0.000) 0.000 12.533 ( 0.000 0.000 0.000) 0.000 12.697 ( 0.000 0.000 0.000) 0.000 22.362 ( 0.000 0.000 0.000) 0.000 22.362 ( 0.000 0.000 0.000) 0.000 22.427 ( 0.000 0.000 0.000) 0.000 22.427 ( 0.000 0.000 0.000) 0.000 22.446 ( 0.000 0.000 0.000) 0.000 22.476 ( 0.000 0.000 0.000) 0.000 22.663 ( 0.000 0.000 0.000) 0.000 22.725 ( 0.000 0.000 0.000) 0.000 22.725 ( 0.000 0.000 0.000) 0.000 22.740 ( 0.000 0.000 0.000) 0.000 22.740 ( 0.000 0.000 0.000) 0.000 22.762 ( 0.000 0.000 0.000) 0.000 22.762 ( 0.000 0.000 0.000) 0.000 22.971 ( 0.000 0.000 0.000) 0.000 23.014 ( 0.000 0.000 0.000) 0.000 23.222 ( 0.000 0.000 0.000) 0.000 23.222 ( 0.000 0.000 0.000) 0.000 23.444 ( 0.000 0.000 0.000) 0.000 23.523 ( 0.000 0.000 0.000) 0.000 23.523 ( 0.000 0.000 0.000) 0.000 23.527 ( 0.000 0.000 0.000) 0.000 23.537 ( 0.000 0.000 0.000) 0.000 23.537 ( 0.000 0.000 0.000) 0.000 24.171 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 17.304 10.730 0.000) 20.360 0.508 ( 19.770 11.410 0.000) 22.827 0.900 ( 34.013 19.294 0.000) 39.104 1.606 ( -10.034 -7.687 0.000) 12.639 1.658 ( -3.333 -1.874 0.000) 3.824 1.705 ( -3.973 0.445 0.000) 3.998 1.715 ( 2.368 1.327 0.000) 2.714 1.900 ( 4.178 1.517 0.000) 4.445 1.908 ( -3.999 -4.576 0.000) 6.077 1.937 ( -6.174 0.593 0.000) 6.203 1.992 ( 6.600 4.006 0.000) 7.721 2.000 ( 0.018 -2.232 0.000) 2.232 2.141 ( 1.009 0.478 0.000) 1.116 2.174 ( -0.118 -0.013 0.000) 0.119 2.196 ( -2.152 -0.440 0.000) 2.196 2.244 ( -0.458 0.562 0.000) 0.725 2.274 ( 0.102 -0.160 0.000) 0.189 2.291 ( 1.759 -0.447 0.000) 1.815 2.326 ( 1.037 -0.462 0.000) 1.135 2.376 ( 5.184 4.768 0.000) 7.043 2.434 ( 6.079 3.284 0.000) 6.909 2.668 ( -2.594 -2.644 0.000) 3.704 2.683 ( 0.252 1.335 0.000) 1.359 2.711 ( -1.932 -1.490 0.000) 2.440 2.880 ( -1.479 -1.267 0.000) 1.948 2.936 ( -3.487 -2.868 0.000) 4.514 2.952 ( -6.628 -2.390 0.000) 7.046 3.094 ( 0.280 1.814 0.000) 1.835 3.241 ( 0.801 0.763 0.000) 1.106 3.246 ( 0.930 -2.227 0.000) 2.413 3.259 ( -4.682 -2.812 0.000) 5.462 3.415 ( 4.463 2.149 0.000) 4.953 3.461 ( -2.664 -0.802 0.000) 2.782 3.531 ( -9.352 -1.283 0.000) 9.439 3.552 ( 3.541 2.020 0.000) 4.077 3.562 ( -5.216 -3.483 0.000) 6.272 3.582 ( 3.951 2.081 0.000) 4.465 3.634 ( -1.933 -6.269 0.000) 6.560 3.717 ( -1.396 -1.338 0.000) 1.933 3.774 ( -0.061 1.815 0.000) 1.816 3.977 ( -5.089 0.914 0.000) 5.170 4.014 ( -2.370 -1.469 0.000) 2.788 4.094 ( 2.484 -3.279 0.000) 4.114 4.171 ( -0.852 4.575 0.000) 4.654 4.213 ( 4.933 -0.701 0.000) 4.983 4.233 ( 3.093 2.285 0.000) 3.846 4.279 ( 4.834 2.470 0.000) 5.428 4.334 ( 0.628 0.094 0.000) 0.635 4.340 ( 2.785 1.676 0.000) 3.250 4.358 ( 1.846 1.241 0.000) 2.224 4.468 ( -1.092 -0.735 0.000) 1.316 4.600 ( -4.365 3.408 0.000) 5.538 4.612 ( -2.265 -1.291 0.000) 2.607 4.646 ( 9.818 -1.082 0.000) 9.878 4.765 ( 0.186 0.074 0.000) 0.200 4.821 ( -2.674 -2.368 0.000) 3.572 4.895 ( 3.261 4.333 0.000) 5.423 5.034 ( -6.936 -3.915 0.000) 7.965 5.094 ( -2.210 -1.342 0.000) 2.585 5.339 ( -0.753 -1.991 0.000) 2.129 5.379 ( 1.081 0.582 0.000) 1.228 5.413 ( -2.002 1.954 0.000) 2.798 5.493 ( 5.412 -2.084 0.000) 5.799 5.539 ( 3.284 5.317 0.000) 6.249 5.727 ( -1.204 -0.801 0.000) 1.447 5.741 ( -1.390 -0.302 0.000) 1.423 5.756 ( -0.121 -0.846 0.000) 0.855 5.775 ( -0.358 0.251 0.000) 0.437 5.854 ( 0.871 0.032 0.000) 0.872 5.860 ( 0.911 0.921 0.000) 1.296 5.903 ( -0.326 -0.182 0.000) 0.373 6.175 ( -4.540 -2.764 0.000) 5.316 9.144 ( -0.375 -0.218 0.000) 0.434 9.232 ( -1.092 -0.617 0.000) 1.254 9.247 ( 0.056 0.021 0.000) 0.060 9.353 ( 0.157 0.090 0.000) 0.181 9.466 ( 7.877 4.548 0.000) 9.096 9.687 ( -0.502 -0.287 0.000) 0.579 9.799 ( -3.835 0.021 0.000) 3.835 9.834 ( 0.223 -2.340 0.000) 2.350 10.199 ( -1.244 -0.855 0.000) 1.510 10.291 ( 3.234 2.258 0.000) 3.944 10.393 ( 3.627 2.295 0.000) 4.292 10.395 ( -7.365 -4.252 0.000) 8.504 10.881 ( -0.813 -0.470 0.000) 0.939 10.949 ( -0.755 -0.433 0.000) 0.871 10.959 ( 0.196 -0.591 0.000) 0.623 10.960 ( 0.037 0.019 0.000) 0.042 11.022 ( -2.806 -1.652 0.000) 3.256 11.087 ( 1.522 1.381 0.000) 2.055 11.198 ( -0.996 -0.705 0.000) 1.221 11.318 ( -1.285 -0.641 0.000) 1.436 11.621 ( -3.750 -2.167 0.000) 4.331 11.746 ( 0.081 0.047 0.000) 0.094 11.850 ( 7.234 4.177 0.000) 8.354 11.981 ( 0.941 0.535 0.000) 1.083 12.331 ( 0.260 0.203 0.000) 0.330 12.486 ( -3.599 -2.078 0.000) 4.156 12.499 ( -1.186 0.917 0.000) 1.499 12.548 ( 2.822 -0.340 0.000) 2.843 12.724 ( 1.548 1.305 0.000) 2.025 12.825 ( 0.256 0.097 0.000) 0.274 22.322 ( -2.034 -1.140 0.000) 2.332 22.415 ( -0.384 -1.570 0.000) 1.616 22.430 ( -0.584 1.427 0.000) 1.542 22.438 ( -0.237 -0.273 0.000) 0.361 22.525 ( 2.925 1.224 0.000) 3.171 22.660 ( -0.156 -0.091 0.000) 0.180 22.705 ( -1.079 -0.616 0.000) 1.243 22.718 ( -0.273 -0.165 0.000) 0.319 22.727 ( -1.008 -0.405 0.000) 1.087 22.780 ( 0.905 0.527 0.000) 1.048 22.784 ( 3.406 1.954 0.000) 3.927 22.795 ( 2.144 1.235 0.000) 2.474 22.847 ( -5.070 -2.930 0.000) 5.856 22.991 ( -1.705 -0.984 0.000) 1.968 23.171 ( 0.617 0.408 0.000) 0.739 23.231 ( 3.968 2.267 0.000) 4.570 23.405 ( -0.824 -0.486 0.000) 0.957 23.435 ( -0.634 -0.392 0.000) 0.745 23.496 ( -0.354 -0.169 0.000) 0.392 23.525 ( 0.203 -0.029 0.000) 0.205 23.531 ( 0.474 0.392 0.000) 0.615 23.625 ( 4.981 2.828 0.000) 5.728 24.135 ( -3.242 -1.706 0.000) 3.663 24.251 ( -2.055 -1.317 0.000) 2.441 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 14.310 10.089 0.000) 17.509 0.987 ( 17.716 10.175 0.000) 20.430 1.275 ( -11.773 -9.069 0.000) 14.861 1.423 ( -13.950 -7.860 0.000) 16.012 1.611 ( 7.716 8.686 0.000) 11.618 1.736 ( 15.323 3.403 0.000) 15.696 1.760 ( 1.547 -0.437 0.000) 1.607 1.852 ( -3.845 1.822 0.000) 4.255 1.904 ( 4.758 -0.727 0.000) 4.813 2.012 ( 1.103 1.534 0.000) 1.890 2.036 ( 5.195 5.504 0.000) 7.568 2.079 ( -4.246 -3.341 0.000) 5.403 2.090 ( -1.432 1.285 0.000) 1.924 2.158 ( -0.097 0.961 0.000) 0.966 2.214 ( 3.364 3.023 0.000) 4.522 2.229 ( -1.175 -1.695 0.000) 2.063 2.261 ( -2.906 -6.178 0.000) 6.827 2.322 ( 1.834 2.237 0.000) 2.893 2.325 ( 0.028 -0.040 0.000) 0.049 2.463 ( -2.200 0.400 0.000) 2.236 2.506 ( -0.877 -1.334 0.000) 1.597 2.652 ( 3.087 1.082 0.000) 3.271 2.684 ( -5.285 -4.799 0.000) 7.139 2.692 ( 0.841 -0.699 0.000) 1.093 2.708 ( -0.064 1.082 0.000) 1.084 2.806 ( -3.729 -2.905 0.000) 4.727 2.902 ( -6.186 2.250 0.000) 6.583 3.035 ( -2.224 -1.060 0.000) 2.464 3.164 ( -2.137 -1.523 0.000) 2.624 3.240 ( 2.227 -3.942 0.000) 4.528 3.333 ( 5.145 2.092 0.000) 5.554 3.380 ( -2.472 -1.708 0.000) 3.005 3.396 ( -1.768 1.361 0.000) 2.231 3.438 ( -3.266 -2.272 0.000) 3.978 3.519 ( 2.319 2.159 0.000) 3.168 3.528 ( -6.608 -2.222 0.000) 6.971 3.604 ( 0.590 0.330 0.000) 0.676 3.670 ( 2.280 0.958 0.000) 2.473 3.687 ( 0.411 -1.857 0.000) 1.902 3.795 ( 3.224 -0.828 0.000) 3.329 3.882 ( -5.948 1.946 0.000) 6.258 3.992 ( 0.278 -0.089 0.000) 0.291 4.100 ( 0.434 -1.660 0.000) 1.716 4.218 ( -0.645 5.219 0.000) 5.258 4.252 ( 1.958 -2.339 0.000) 3.050 4.312 ( 0.298 1.723 0.000) 1.748 4.322 ( 1.653 0.404 0.000) 1.701 4.407 ( 2.440 1.091 0.000) 2.673 4.409 ( 2.601 0.338 0.000) 2.623 4.447 ( 3.438 2.235 0.000) 4.101 4.455 ( 1.140 -2.770 0.000) 2.995 4.534 ( -2.674 1.004 0.000) 2.857 4.578 ( 2.851 2.008 0.000) 3.487 4.737 ( -2.630 -1.355 0.000) 2.958 4.766 ( 0.079 -2.294 0.000) 2.296 4.806 ( -10.522 -3.818 0.000) 11.194 4.875 ( 9.894 0.376 0.000) 9.901 4.971 ( -1.945 5.097 0.000) 5.456 5.035 ( -1.651 -1.111 0.000) 1.990 5.303 ( -0.769 -2.952 0.000) 3.050 5.365 ( -0.575 0.884 0.000) 1.055 5.416 ( -0.414 0.305 0.000) 0.514 5.593 ( 5.208 -0.706 0.000) 5.256 5.649 ( 1.042 4.402 0.000) 4.523 5.701 ( -0.608 -0.379 0.000) 0.717 5.706 ( -0.991 -0.499 0.000) 1.110 5.756 ( 0.292 -0.291 0.000) 0.412 5.771 ( -0.364 0.320 0.000) 0.485 5.868 ( 0.579 -0.202 0.000) 0.614 5.881 ( 0.283 0.586 0.000) 0.651 5.903 ( 1.179 0.618 0.000) 1.331 6.032 ( -5.472 -3.628 0.000) 6.565 9.152 ( 0.816 0.461 0.000) 0.938 9.198 ( -1.320 -0.743 0.000) 1.515 9.248 ( 0.039 0.014 0.000) 0.042 9.357 ( 0.092 0.052 0.000) 0.106 9.674 ( -0.407 -0.190 0.000) 0.449 9.690 ( 8.057 4.652 0.000) 9.304 9.742 ( -1.820 0.260 0.000) 1.838 9.816 ( 0.276 -1.463 0.000) 1.489 10.166 ( -0.888 -0.598 0.000) 1.071 10.171 ( -8.238 -4.756 0.000) 9.512 10.378 ( 2.374 1.768 0.000) 2.961 10.469 ( 1.497 1.307 0.000) 1.987 10.878 ( 0.369 0.211 0.000) 0.425 10.926 ( -0.808 -0.462 0.000) 0.931 10.943 ( -1.962 -1.562 0.000) 2.508 10.960 ( 0.024 0.011 0.000) 0.027 10.970 ( 0.836 -0.517 0.000) 0.983 11.130 ( 0.778 1.707 0.000) 1.876 11.176 ( -0.324 -0.816 0.000) 0.878 11.292 ( -0.803 -0.158 0.000) 0.818 11.519 ( -3.025 -1.796 0.000) 3.518 11.748 ( 0.050 0.029 0.000) 0.058 12.018 ( 1.323 0.729 0.000) 1.510 12.043 ( 6.360 3.672 0.000) 7.344 12.305 ( -1.493 -0.633 0.000) 1.622 12.370 ( -4.564 -2.635 0.000) 5.270 12.514 ( 0.555 1.110 0.000) 1.241 12.593 ( 1.723 -0.400 0.000) 1.769 12.767 ( 1.051 1.298 0.000) 1.670 12.822 ( -0.316 -0.412 0.000) 0.520 22.286 ( -0.743 -0.398 0.000) 0.843 22.388 ( -0.584 -0.758 0.000) 0.957 22.432 ( -0.380 0.645 0.000) 0.749 22.435 ( 0.079 -0.217 0.000) 0.231 22.596 ( 3.039 1.118 0.000) 3.238 22.659 ( 0.064 0.034 0.000) 0.072 22.682 ( -0.603 -0.340 0.000) 0.692 22.690 ( -2.344 -1.018 0.000) 2.555 22.714 ( -0.047 -0.034 0.000) 0.057 22.752 ( -1.853 -0.988 0.000) 2.101 22.797 ( 0.374 0.218 0.000) 0.433 22.859 ( 2.772 1.599 0.000) 3.200 22.889 ( 3.710 2.177 0.000) 4.302 22.934 ( -2.660 -1.535 0.000) 3.071 23.111 ( -2.922 -1.653 0.000) 3.357 23.342 ( 2.969 1.679 0.000) 3.411 23.385 ( -0.877 -0.430 0.000) 0.977 23.418 ( -0.470 -0.366 0.000) 0.596 23.501 ( 0.331 0.261 0.000) 0.422 23.528 ( 0.102 -0.059 0.000) 0.117 23.543 ( 0.259 0.207 0.000) 0.331 23.790 ( 7.878 4.307 0.000) 8.979 24.001 ( -7.292 -3.804 0.000) 8.224 24.209 ( -0.817 -0.656 0.000) 1.048 ======================= Grid point 6 (4/20) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 11.278 16.672 0.000) 20.128 0.866 ( 10.803 18.767 0.000) 21.654 1.399 ( 1.951 9.886 0.000) 10.076 1.530 ( 3.806 -11.662 0.000) 12.268 1.564 ( 0.275 15.776 0.000) 15.779 1.620 ( -0.513 -10.069 0.000) 10.082 1.637 ( -6.997 -1.853 0.000) 7.238 1.825 ( 0.877 -1.588 0.000) 1.814 1.905 ( -1.517 -0.660 0.000) 1.655 2.026 ( 2.060 4.827 0.000) 5.249 2.031 ( 4.320 4.539 0.000) 6.266 2.097 ( -2.475 -5.992 0.000) 6.484 2.103 ( 4.472 6.366 0.000) 7.780 2.199 ( -0.342 2.803 0.000) 2.824 2.215 ( 2.293 -0.218 0.000) 2.304 2.227 ( 0.248 -1.685 0.000) 1.703 2.287 ( -2.632 0.244 0.000) 2.643 2.304 ( 2.249 1.982 0.000) 2.998 2.313 ( -2.199 1.578 0.000) 2.706 2.469 ( 4.104 1.619 0.000) 4.412 2.504 ( -1.138 -0.391 0.000) 1.204 2.625 ( 0.258 1.192 0.000) 1.220 2.667 ( -2.512 -0.889 0.000) 2.665 2.713 ( 1.647 1.336 0.000) 2.120 2.732 ( -7.292 -7.459 0.000) 10.431 2.854 ( -1.275 -7.133 0.000) 7.246 2.932 ( 1.701 -3.544 0.000) 3.932 3.037 ( -2.076 -5.190 0.000) 5.590 3.186 ( -1.750 -2.467 0.000) 3.025 3.219 ( -4.236 2.482 0.000) 4.910 3.298 ( 2.433 4.113 0.000) 4.778 3.369 ( -3.173 -5.083 0.000) 5.992 3.410 ( -1.580 -5.696 0.000) 5.911 3.491 ( -2.694 -2.627 0.000) 3.763 3.527 ( 3.632 4.787 0.000) 6.009 3.605 ( 1.421 -4.463 0.000) 4.684 3.619 ( 2.467 2.128 0.000) 3.258 3.634 ( 0.009 2.893 0.000) 2.893 3.668 ( -5.785 -2.605 0.000) 6.344 3.741 ( -0.967 2.114 0.000) 2.325 3.946 ( 6.506 -6.988 0.000) 9.548 3.985 ( -0.697 -0.730 0.000) 1.009 4.036 ( -7.379 1.421 0.000) 7.514 4.184 ( 3.591 -0.806 0.000) 3.680 4.284 ( 0.567 3.579 0.000) 3.623 4.299 ( 2.397 2.470 0.000) 3.442 4.344 ( 2.556 0.990 0.000) 2.741 4.372 ( -0.330 5.550 0.000) 5.560 4.384 ( 0.577 1.595 0.000) 1.696 4.412 ( 2.773 3.562 0.000) 4.514 4.464 ( -4.144 -2.603 0.000) 4.894 4.567 ( -0.977 -2.059 0.000) 2.279 4.624 ( 7.480 2.582 0.000) 7.913 4.701 ( -2.953 3.880 0.000) 4.876 4.763 ( -1.009 -0.767 0.000) 1.267 4.784 ( -1.774 -0.795 0.000) 1.943 4.898 ( -3.549 -7.363 0.000) 8.174 5.000 ( 6.524 4.901 0.000) 8.159 5.031 ( -2.510 -3.907 0.000) 4.644 5.310 ( -3.165 -0.211 0.000) 3.172 5.360 ( 0.278 -2.422 0.000) 2.438 5.474 ( 4.848 -0.610 0.000) 4.886 5.502 ( -4.143 4.434 0.000) 6.068 5.655 ( 5.500 5.846 0.000) 8.026 5.705 ( -0.595 -0.963 0.000) 1.132 5.717 ( -0.668 -1.474 0.000) 1.618 5.743 ( -0.473 -0.195 0.000) 0.512 5.778 ( 0.309 -0.090 0.000) 0.322 5.865 ( -0.034 1.023 0.000) 1.024 5.879 ( 0.745 0.453 0.000) 0.872 5.893 ( -0.425 -0.560 0.000) 0.703 6.074 ( -3.860 -5.914 0.000) 7.063 9.147 ( 0.370 0.656 0.000) 0.753 9.210 ( -0.739 -1.321 0.000) 1.513 9.244 ( -0.112 -0.169 0.000) 0.203 9.357 ( 0.126 0.221 0.000) 0.254 9.636 ( 5.847 10.127 0.000) 11.694 9.661 ( -1.094 -2.118 0.000) 2.384 9.768 ( 1.588 -1.011 0.000) 1.883 9.820 ( -2.545 0.214 0.000) 2.554 10.146 ( -1.746 -3.013 0.000) 3.483 10.226 ( -5.972 -10.344 0.000) 11.944 10.376 ( 3.117 4.778 0.000) 5.705 10.476 ( 2.692 3.577 0.000) 4.477 10.877 ( 0.179 0.313 0.000) 0.361 10.931 ( -0.636 -1.111 0.000) 1.280 10.947 ( -1.466 0.084 0.000) 1.468 10.959 ( -2.198 -3.580 0.000) 4.201 10.961 ( 0.036 0.067 0.000) 0.076 11.127 ( 2.317 1.756 0.000) 2.908 11.183 ( -0.876 -0.412 0.000) 0.968 11.291 ( -0.632 -1.678 0.000) 1.793 11.541 ( -2.512 -4.281 0.000) 4.964 11.747 ( 0.028 0.048 0.000) 0.055 12.000 ( 4.863 8.423 0.000) 9.726 12.013 ( 1.178 2.107 0.000) 2.414 12.335 ( 0.099 -0.409 0.000) 0.421 12.399 ( -3.219 -5.576 0.000) 6.438 12.447 ( -1.307 -2.763 0.000) 3.057 12.625 ( 1.613 4.825 0.000) 5.087 12.760 ( 1.710 1.379 0.000) 2.197 12.821 ( -0.575 -0.543 0.000) 0.791 22.283 ( -1.083 -1.930 0.000) 2.213 22.381 ( -0.621 -0.292 0.000) 0.686 22.404 ( -0.419 -1.418 0.000) 1.478 22.485 ( 0.733 0.622 0.000) 0.961 22.578 ( 1.382 3.543 0.000) 3.803 22.659 ( 0.013 0.027 0.000) 0.030 22.693 ( -0.347 -0.638 0.000) 0.726 22.704 ( -0.350 -0.571 0.000) 0.670 22.760 ( -2.811 -2.868 0.000) 4.015 22.772 ( 1.968 0.140 0.000) 1.973 22.812 ( 1.623 3.483 0.000) 3.842 22.815 ( 0.995 1.700 0.000) 1.970 22.824 ( 1.061 1.858 0.000) 2.139 22.952 ( -1.459 -2.527 0.000) 2.918 23.118 ( -2.607 -4.590 0.000) 5.278 23.321 ( 2.337 4.080 0.000) 4.702 23.394 ( -0.220 -0.483 0.000) 0.530 23.420 ( -0.555 -0.775 0.000) 0.954 23.501 ( 0.444 0.610 0.000) 0.755 23.526 ( -0.091 0.101 0.000) 0.137 23.542 ( 0.334 0.458 0.000) 0.567 23.739 ( 4.123 7.452 0.000) 8.516 24.081 ( -1.745 -4.080 0.000) 4.438 24.180 ( -2.716 -3.917 0.000) 4.766 ======================= Grid point 7 (5/20) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -11.814 5.187 0.000) 12.902 1.204 ( 5.054 9.087 0.000) 10.398 1.233 ( -3.341 6.478 0.000) 7.289 1.330 ( -3.083 4.247 0.000) 5.248 1.483 ( 5.252 -13.483 0.000) 14.470 1.621 ( 7.983 -12.780 0.000) 15.068 1.827 ( -3.757 3.573 0.000) 5.185 1.940 ( 0.090 5.563 0.000) 5.564 1.945 ( 5.761 1.787 0.000) 6.032 1.971 ( -2.285 -5.783 0.000) 6.218 2.080 ( -0.367 3.978 0.000) 3.995 2.126 ( 0.240 -1.243 0.000) 1.266 2.133 ( -5.565 -0.687 0.000) 5.607 2.164 ( -2.830 6.331 0.000) 6.935 2.234 ( 0.061 0.212 0.000) 0.220 2.264 ( -4.342 -1.353 0.000) 4.548 2.292 ( 3.021 4.145 0.000) 5.129 2.312 ( 0.497 1.306 0.000) 1.397 2.355 ( -1.788 1.062 0.000) 2.080 2.427 ( 0.493 -0.908 0.000) 1.033 2.450 ( 2.821 -3.231 0.000) 4.289 2.631 ( 0.462 0.595 0.000) 0.753 2.656 ( 0.373 -0.350 0.000) 0.511 2.688 ( 0.735 0.173 0.000) 0.755 2.743 ( -1.218 1.341 0.000) 1.812 2.766 ( 3.171 -2.850 0.000) 4.264 2.851 ( -4.476 -1.875 0.000) 4.853 2.960 ( 3.495 -4.847 0.000) 5.976 3.167 ( -1.007 2.202 0.000) 2.421 3.241 ( 2.436 1.853 0.000) 3.061 3.287 ( 2.967 -5.220 0.000) 6.005 3.368 ( -0.313 0.483 0.000) 0.575 3.398 ( 0.483 -1.205 0.000) 1.299 3.434 ( -0.141 1.425 0.000) 1.432 3.488 ( -4.001 0.921 0.000) 4.106 3.600 ( -2.471 3.741 0.000) 4.483 3.631 ( -1.161 1.402 0.000) 1.820 3.634 ( 5.224 -5.930 0.000) 7.903 3.672 ( 1.079 -0.949 0.000) 1.437 3.795 ( 1.756 4.382 0.000) 4.721 3.879 ( -5.508 -2.816 0.000) 6.186 3.977 ( 0.670 -0.914 0.000) 1.134 4.020 ( 4.844 -3.540 0.000) 6.000 4.214 ( -2.941 1.401 0.000) 3.258 4.319 ( -1.023 2.667 0.000) 2.856 4.325 ( -0.379 0.534 0.000) 0.654 4.355 ( 3.923 -4.913 0.000) 6.287 4.378 ( -2.805 2.277 0.000) 3.613 4.428 ( 1.911 0.812 0.000) 2.077 4.457 ( 0.112 0.969 0.000) 0.976 4.465 ( -1.696 1.532 0.000) 2.286 4.595 ( 1.952 -4.887 0.000) 5.263 4.647 ( -5.292 6.072 0.000) 8.055 4.675 ( 1.170 0.255 0.000) 1.198 4.703 ( 1.009 -0.222 0.000) 1.034 4.824 ( 3.548 -3.815 0.000) 5.210 4.831 ( -2.996 3.780 0.000) 4.824 4.969 ( 2.817 -4.449 0.000) 5.266 5.102 ( -5.765 5.240 0.000) 7.791 5.257 ( 3.737 -2.197 0.000) 4.335 5.347 ( -0.152 -1.169 0.000) 1.178 5.467 ( -2.450 3.241 0.000) 4.062 5.549 ( 2.804 -2.799 0.000) 3.962 5.694 ( 0.080 -0.147 0.000) 0.167 5.698 ( 0.125 -0.235 0.000) 0.266 5.740 ( 0.447 -0.649 0.000) 0.788 5.758 ( -4.147 4.914 0.000) 6.430 5.779 ( -0.236 0.213 0.000) 0.318 5.877 ( 0.056 0.664 0.000) 0.666 5.885 ( -0.281 -0.178 0.000) 0.332 5.894 ( 1.800 -2.527 0.000) 3.103 5.966 ( 1.093 -1.237 0.000) 1.651 9.165 ( -0.286 0.525 0.000) 0.598 9.185 ( 0.199 -0.383 0.000) 0.431 9.242 ( 0.219 -0.370 0.000) 0.430 9.360 ( -0.088 0.153 0.000) 0.176 9.632 ( 0.991 -1.870 0.000) 2.116 9.777 ( -2.441 1.374 0.000) 2.801 9.805 ( 1.711 0.332 0.000) 1.743 9.818 ( -3.480 6.027 0.000) 6.959 10.040 ( 3.546 -6.141 0.000) 7.091 10.106 ( 1.704 -3.014 0.000) 3.462 10.451 ( -2.343 4.005 0.000) 4.640 10.515 ( -1.004 0.922 0.000) 1.363 10.888 ( -0.331 0.577 0.000) 0.665 10.908 ( 0.580 -0.422 0.000) 0.717 10.912 ( 0.430 -0.751 0.000) 0.865 10.945 ( 1.585 -1.826 0.000) 2.418 10.962 ( -0.030 0.055 0.000) 0.062 11.145 ( 0.078 -1.349 0.000) 1.351 11.190 ( -1.215 2.951 0.000) 3.191 11.264 ( 0.873 -2.034 0.000) 2.213 11.484 ( 0.590 -0.937 0.000) 1.107 11.748 ( 0.014 -0.025 0.000) 0.028 12.044 ( -0.610 1.110 0.000) 1.267 12.141 ( -2.598 4.499 0.000) 5.195 12.293 ( 2.222 -3.848 0.000) 4.444 12.322 ( -1.472 2.145 0.000) 2.601 12.421 ( 3.000 -5.104 0.000) 5.920 12.683 ( -1.825 4.091 0.000) 4.480 12.785 ( -1.231 0.022 0.000) 1.231 12.804 ( 1.303 -0.864 0.000) 1.564 22.260 ( 0.681 -1.195 0.000) 1.375 22.380 ( 0.626 0.038 0.000) 0.628 22.386 ( -0.031 -1.051 0.000) 1.052 22.489 ( -0.673 0.995 0.000) 1.202 22.638 ( -0.707 1.903 0.000) 2.030 22.661 ( -0.042 0.077 0.000) 0.088 22.682 ( -0.199 0.329 0.000) 0.385 22.693 ( 0.152 -0.525 0.000) 0.547 22.699 ( 0.541 -0.924 0.000) 1.071 22.773 ( -2.294 3.735 0.000) 4.383 22.829 ( -1.306 2.258 0.000) 2.609 22.878 ( 0.506 -0.871 0.000) 1.007 22.896 ( 0.521 -0.905 0.000) 1.045 22.906 ( -0.139 0.158 0.000) 0.211 23.027 ( 2.883 -4.970 0.000) 5.746 23.377 ( 0.281 0.631 0.000) 0.691 23.381 ( -1.079 0.572 0.000) 1.222 23.407 ( 0.483 -0.618 0.000) 0.784 23.512 ( -0.420 0.603 0.000) 0.735 23.526 ( 0.199 -0.190 0.000) 0.275 23.548 ( -0.136 0.200 0.000) 0.242 23.904 ( -1.001 3.298 0.000) 3.446 23.957 ( -2.143 1.767 0.000) 2.778 24.134 ( 3.299 -5.311 0.000) 6.252 ======================= Grid point 31 (6/20) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( -0.000 0.000 23.530) 23.530 0.514 ( 0.000 0.000 23.530) 23.530 1.049 ( 0.000 -0.000 47.357) 47.357 1.750 ( -0.000 0.000 4.442) 4.442 1.750 ( 0.000 0.000 4.442) 4.442 1.813 ( -0.000 -0.000 0.262) 0.262 1.813 ( 0.000 0.000 0.262) 0.262 1.877 ( 0.000 0.000 7.424) 7.424 1.877 ( 0.000 0.000 7.424) 7.424 2.045 ( 0.000 0.000 -5.556) 5.556 2.045 ( -0.000 0.000 -5.556) 5.556 2.061 ( 0.000 0.000 3.352) 3.352 2.141 ( -0.000 -0.000 9.889) 9.889 2.141 ( -0.000 0.000 9.889) 9.889 2.256 ( 0.000 0.000 0.454) 0.454 2.280 ( 0.000 -0.000 2.304) 2.304 2.280 ( 0.000 0.000 2.304) 2.304 2.339 ( 0.000 0.000 7.214) 7.214 2.366 ( 0.000 0.000 4.671) 4.671 2.366 ( 0.000 0.000 4.671) 4.671 2.418 ( -0.000 0.000 2.722) 2.722 2.728 ( 0.000 0.000 -1.687) 1.687 2.775 ( 0.000 0.000 9.519) 9.519 2.782 ( 0.000 0.000 2.171) 2.171 2.903 ( 0.000 0.000 -6.367) 6.367 2.903 ( 0.000 -0.000 -6.367) 6.367 2.925 ( -0.000 0.000 5.652) 5.652 3.063 ( 0.000 0.000 1.187) 1.187 3.139 ( 0.000 -0.000 -7.023) 7.023 3.139 ( 0.000 0.000 -7.023) 7.023 3.337 ( 0.000 0.000 -0.711) 0.711 3.337 ( 0.000 0.000 -0.711) 0.711 3.429 ( 0.000 -0.000 -4.342) 4.342 3.429 ( -0.000 0.000 -4.342) 4.342 3.514 ( 0.000 0.000 -5.518) 5.518 3.719 ( 0.000 0.000 3.383) 3.383 3.719 ( 0.000 0.000 3.383) 3.383 3.739 ( -0.000 0.000 -1.280) 1.280 3.791 ( 0.000 0.000 2.376) 2.376 3.791 ( 0.000 0.000 2.376) 2.376 3.963 ( 0.000 0.000 8.536) 8.536 4.062 ( 0.000 -0.000 -2.131) 2.131 4.063 ( 0.000 0.000 -2.459) 2.459 4.063 ( 0.000 0.000 -2.459) 2.459 4.123 ( -0.000 0.000 -0.362) 0.362 4.123 ( 0.000 0.000 -0.362) 0.362 4.205 ( -0.000 0.000 0.666) 0.666 4.205 ( -0.000 0.000 0.666) 0.666 4.205 ( -0.000 0.000 -10.009) 10.009 4.367 ( -0.000 0.000 2.285) 2.285 4.367 ( 0.000 0.000 2.285) 2.285 4.458 ( 0.000 -0.000 -5.337) 5.337 4.482 ( 0.000 0.000 -7.880) 7.880 4.696 ( -0.000 0.000 -0.796) 0.796 4.696 ( 0.000 -0.000 -0.796) 0.796 4.718 ( 0.000 -0.000 -6.296) 6.296 4.959 ( 0.000 -0.000 5.362) 5.362 5.057 ( 0.000 0.000 -5.326) 5.326 5.057 ( 0.000 0.000 -5.326) 5.326 5.321 ( 0.000 -0.000 -1.987) 1.987 5.375 ( 0.000 -0.000 -0.617) 0.617 5.478 ( -0.000 -0.000 3.079) 3.079 5.478 ( -0.000 0.000 3.079) 3.079 5.654 ( 0.000 0.000 0.381) 0.381 5.737 ( 0.000 0.000 -2.725) 2.725 5.737 ( 0.000 -0.000 -2.725) 2.725 5.814 ( 0.000 0.000 5.376) 5.376 5.814 ( 0.000 0.000 5.376) 5.376 5.861 ( -0.000 0.000 1.442) 1.442 5.954 ( 0.000 0.000 3.218) 3.218 5.954 ( 0.000 0.000 3.218) 3.218 6.149 ( 0.000 0.000 -6.233) 6.233 9.263 ( 0.000 0.000 1.481) 1.481 9.263 ( 0.000 -0.000 1.481) 1.481 9.265 ( -0.000 0.000 9.373) 9.373 9.355 ( 0.000 0.000 0.292) 0.292 9.355 ( 0.000 0.000 0.292) 0.292 9.737 ( 0.000 0.000 3.838) 3.838 9.862 ( 0.000 0.000 1.417) 1.417 9.862 ( 0.000 0.000 1.417) 1.417 10.187 ( 0.000 0.000 -2.707) 2.707 10.187 ( 0.000 -0.000 -2.707) 2.707 10.300 ( 0.000 0.000 -3.112) 3.112 10.488 ( 0.000 0.000 -8.323) 8.323 10.905 ( 0.000 0.000 -2.912) 2.912 10.905 ( 0.000 0.000 -2.912) 2.912 10.955 ( 0.000 0.000 -0.984) 0.984 10.955 ( -0.000 -0.000 -0.984) 0.984 11.126 ( -0.000 -0.000 4.364) 4.364 11.126 ( -0.000 -0.000 4.364) 4.364 11.242 ( 0.000 0.000 2.404) 2.404 11.624 ( 0.000 -0.000 -3.854) 3.854 11.661 ( 0.000 -0.000 -6.392) 6.392 11.661 ( 0.000 -0.000 -6.392) 6.392 12.048 ( 0.000 0.000 5.373) 5.373 12.048 ( 0.000 -0.000 5.373) 5.373 12.251 ( 0.000 0.000 2.821) 2.821 12.378 ( -0.000 0.000 4.885) 4.885 12.496 ( 0.000 0.000 -2.141) 2.141 12.496 ( 0.000 -0.000 -2.141) 2.141 12.522 ( 0.000 -0.000 -0.977) 0.977 12.685 ( 0.000 0.000 -1.076) 1.076 22.364 ( -0.000 0.000 0.217) 0.217 22.364 ( 0.000 0.000 0.217) 0.217 22.421 ( 0.000 0.000 -0.494) 0.494 22.421 ( 0.000 0.000 -0.494) 0.494 22.443 ( -0.000 0.000 -2.275) 2.275 22.456 ( 0.000 0.000 0.572) 0.572 22.634 ( 0.000 0.000 -3.751) 3.751 22.634 ( 0.000 0.000 -3.751) 3.751 22.697 ( -0.000 -0.000 -2.350) 2.350 22.697 ( 0.000 0.000 -2.350) 2.350 22.939 ( 0.000 0.000 9.912) 9.912 22.939 ( -0.000 0.000 9.912) 9.912 22.998 ( 0.000 0.000 2.837) 2.837 23.088 ( 0.000 0.000 5.901) 5.901 23.246 ( 0.000 0.000 1.993) 1.993 23.246 ( 0.000 -0.000 1.993) 1.993 23.461 ( -0.000 0.000 1.295) 1.295 23.498 ( 0.000 0.000 -2.494) 2.494 23.517 ( 0.000 0.000 -0.514) 0.514 23.517 ( 0.000 0.000 -0.514) 0.514 23.544 ( 0.000 0.000 0.405) 0.405 23.544 ( 0.000 0.000 0.405) 0.405 24.096 ( -0.000 0.000 -6.301) 6.301 24.189 ( 0.000 0.000 -2.918) 2.918 ======================= Grid point 32 (7/20) ======================= q-point: ( 0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 11.198 6.814 16.131) 20.785 0.701 ( 12.811 7.254 15.650) 21.487 1.380 ( 20.220 11.613 34.260) 41.442 1.612 ( -7.649 -6.760 1.618) 10.336 1.661 ( -5.257 -0.462 0.058) 5.278 1.822 ( -4.181 -0.857 9.225) 10.165 1.839 ( -0.121 -1.154 8.076) 8.159 1.913 ( 3.960 1.797 2.012) 4.792 1.924 ( -3.282 -0.718 -0.186) 3.364 1.979 ( 5.439 2.314 -0.328) 5.919 2.023 ( -2.868 -1.519 3.147) 4.521 2.062 ( -1.394 -1.316 4.773) 5.144 2.086 ( -0.267 -3.455 -1.178) 3.660 2.180 ( 0.168 4.030 2.273) 4.630 2.254 ( -1.578 0.253 3.722) 4.050 2.305 ( 2.235 0.025 4.213) 4.769 2.336 ( 0.885 -0.739 2.291) 2.565 2.346 ( 1.452 0.950 2.423) 2.980 2.363 ( 3.034 2.584 5.546) 6.829 2.376 ( 1.106 0.212 5.706) 5.816 2.467 ( 3.667 1.910 1.285) 4.330 2.665 ( -4.901 -3.903 -1.410) 6.421 2.711 ( -1.811 -0.453 1.544) 2.423 2.780 ( -1.469 0.841 5.165) 5.435 2.860 ( -2.284 -2.592 -2.857) 4.483 2.885 ( -2.030 -0.748 -3.405) 4.034 2.981 ( 1.638 1.171 6.177) 6.497 3.052 ( -1.073 -0.756 -1.847) 2.266 3.150 ( 0.921 0.391 -5.960) 6.044 3.194 ( 2.487 1.072 -3.741) 4.618 3.316 ( -5.767 -2.133 0.610) 6.179 3.387 ( 3.545 -0.133 -2.386) 4.275 3.441 ( -0.824 2.833 -0.401) 2.978 3.464 ( 3.463 -1.554 -3.713) 5.310 3.501 ( 1.093 1.104 -0.279) 1.578 3.615 ( -8.040 1.215 3.842) 8.993 3.651 ( -0.647 -2.605 0.864) 2.820 3.679 ( -2.951 -2.649 0.314) 3.978 3.739 ( 0.172 -5.178 3.308) 6.146 3.828 ( -0.046 2.528 3.022) 3.940 3.949 ( -5.453 0.749 -0.881) 5.575 3.982 ( -2.371 -2.338 -2.477) 4.150 4.075 ( 3.298 -3.886 -2.074) 5.503 4.134 ( -1.653 6.262 -2.404) 6.908 4.185 ( 4.744 -1.286 -2.112) 5.350 4.236 ( 2.433 2.599 -2.160) 4.164 4.253 ( 4.994 1.038 -2.485) 5.674 4.274 ( 3.744 4.860 -3.191) 6.915 4.293 ( 4.041 1.627 -5.216) 6.796 4.357 ( -0.415 -0.506 0.499) 0.823 4.440 ( 5.171 2.419 0.756) 5.759 4.486 ( 0.282 0.149 -5.490) 5.499 4.526 ( 5.846 1.790 -5.177) 8.012 4.570 ( -4.165 0.161 -2.812) 5.028 4.727 ( 3.549 0.514 -2.838) 4.573 4.829 ( 1.866 1.478 -3.293) 4.064 4.897 ( -3.033 -1.472 0.911) 3.492 4.990 ( -5.203 -2.567 -3.405) 6.727 5.043 ( -1.533 -1.141 -3.496) 3.984 5.349 ( -0.625 -1.011 0.370) 1.245 5.379 ( 3.040 2.290 -2.056) 4.326 5.476 ( -7.722 -3.230 3.086) 8.921 5.500 ( 0.731 -1.349 1.104) 1.890 5.530 ( 1.649 1.527 0.103) 2.250 5.713 ( -1.689 -1.003 -2.631) 3.284 5.738 ( -0.237 -0.051 -2.521) 2.533 5.792 ( -0.727 0.141 4.656) 4.714 5.819 ( 0.798 -0.206 5.298) 5.361 5.883 ( 0.803 0.338 2.814) 2.946 5.922 ( -0.417 -0.016 4.106) 4.127 5.957 ( 0.361 0.245 3.528) 3.555 6.152 ( -1.824 -1.137 -3.046) 3.728 9.230 ( -1.019 -0.565 6.957) 7.054 9.259 ( -0.189 -0.424 1.397) 1.472 9.275 ( -0.116 0.316 2.360) 2.383 9.356 ( 0.177 -0.018 0.185) 0.256 9.474 ( 7.334 4.263 1.134) 8.558 9.722 ( -0.876 -0.439 3.215) 3.360 9.813 ( -2.936 -1.332 1.414) 3.521 9.844 ( -0.893 -0.999 1.400) 1.938 10.167 ( -1.380 -0.912 -2.879) 3.320 10.249 ( 3.810 2.387 -2.853) 5.324 10.352 ( -7.962 -4.756 -5.412) 10.738 10.360 ( 3.343 2.123 -3.039) 4.992 10.884 ( -2.132 -1.226 -0.649) 2.543 10.903 ( 0.130 -0.681 -2.331) 2.432 10.910 ( -1.146 0.368 -1.457) 1.890 10.969 ( 1.127 0.181 -0.321) 1.186 11.086 ( -3.183 -1.786 3.983) 5.402 11.148 ( 1.567 0.984 4.261) 4.646 11.228 ( -0.709 -0.435 2.563) 2.694 11.493 ( -7.065 -4.043 4.640) 9.370 11.600 ( -5.112 -2.958 -0.602) 5.936 11.671 ( -0.469 -0.281 -5.132) 5.161 11.824 ( 3.771 2.175 0.321) 4.365 12.060 ( 1.216 0.678 5.854) 6.018 12.363 ( 0.300 0.442 2.516) 2.572 12.426 ( -3.491 -1.960 -3.581) 5.371 12.525 ( 2.250 0.582 -1.865) 2.980 12.532 ( 0.061 0.242 1.040) 1.069 12.673 ( 7.425 4.774 -6.706) 11.086 12.712 ( 2.386 1.118 -1.883) 3.238 22.325 ( -1.966 -1.171 0.327) 2.311 22.384 ( 0.063 -0.282 -2.281) 2.299 22.413 ( -1.283 1.475 -0.837) 2.126 22.428 ( 0.650 -1.449 -0.557) 1.683 22.484 ( 2.492 0.951 -2.855) 3.907 22.549 ( 3.015 2.225 -3.330) 5.013 22.659 ( 2.182 0.674 -1.903) 2.973 22.667 ( 1.708 1.605 -2.853) 3.692 22.697 ( 0.141 0.131 -2.230) 2.238 22.718 ( 1.887 1.010 -2.373) 3.196 22.927 ( -2.403 -1.158 6.443) 6.973 22.935 ( -1.743 -1.523 7.036) 7.407 22.955 ( 1.137 0.917 9.412) 9.525 23.074 ( -1.037 -0.638 6.371) 6.486 23.222 ( -1.919 -1.024 2.993) 3.700 23.272 ( 2.335 1.315 2.489) 3.658 23.441 ( -1.457 -0.818 0.449) 1.730 23.454 ( -3.202 -1.899 2.083) 4.266 23.488 ( -0.274 -0.078 -0.453) 0.535 23.520 ( 0.267 -0.102 -0.473) 0.552 23.530 ( 0.585 0.557 -0.004) 0.808 23.623 ( 5.010 2.833 -0.308) 5.764 24.066 ( -2.580 -1.401 -5.792) 6.493 24.167 ( -1.897 -1.161 -5.357) 5.801 ======================= Grid point 33 (8/20) ======================= q-point: ( 0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 11.947 8.716 9.226) 17.431 1.084 ( 16.655 8.705 6.991) 20.052 1.344 ( -10.722 -7.587 5.139) 14.104 1.484 ( -12.192 -7.766 4.600) 15.170 1.654 ( -1.761 1.707 3.327) 4.133 1.825 ( 2.352 -0.699 6.442) 6.893 1.894 ( 1.699 10.364 5.641) 11.921 1.919 ( 2.488 -2.879 0.452) 3.832 1.971 ( 5.501 2.603 10.158) 11.841 2.007 ( 1.128 -3.769 1.533) 4.222 2.037 ( 2.251 1.724 1.879) 3.402 2.061 ( 1.124 -0.980 0.118) 1.496 2.097 ( 1.560 -1.830 1.845) 3.031 2.171 ( -2.875 4.314 0.091) 5.185 2.242 ( 0.195 -1.499 3.684) 3.982 2.284 ( -2.266 -0.550 2.494) 3.414 2.346 ( 1.948 -0.863 6.742) 7.070 2.385 ( 1.512 1.646 7.509) 7.834 2.419 ( 0.951 0.737 2.996) 3.228 2.489 ( 4.122 3.702 6.498) 8.540 2.527 ( 1.199 -1.512 -1.463) 2.422 2.632 ( 3.083 1.960 0.590) 3.701 2.665 ( -1.703 -1.462 1.136) 2.515 2.709 ( -4.153 -1.481 1.696) 4.724 2.800 ( -2.270 -0.201 0.582) 2.352 2.830 ( -4.687 -1.012 2.295) 5.316 2.925 ( -2.862 -1.961 4.680) 5.826 3.044 ( 1.166 -0.757 0.489) 1.474 3.092 ( -4.778 -1.575 -2.181) 5.483 3.212 ( 0.751 -0.967 -1.501) 1.937 3.258 ( -0.395 -0.653 -1.390) 1.586 3.405 ( -1.535 -3.447 -1.312) 3.995 3.431 ( -0.720 2.522 0.901) 2.773 3.452 ( 0.430 -1.454 2.449) 2.881 3.506 ( -1.933 0.896 3.229) 3.869 3.578 ( 2.042 2.411 0.367) 3.181 3.657 ( 1.631 -0.196 1.871) 2.490 3.677 ( 1.765 0.555 0.036) 1.850 3.717 ( 0.169 -0.983 1.765) 2.027 3.793 ( -1.604 -3.234 0.652) 3.669 3.865 ( -3.525 1.483 -0.490) 3.856 3.927 ( -1.713 -0.485 -4.979) 5.288 4.089 ( 1.242 -1.703 -1.336) 2.496 4.182 ( -0.780 5.818 -3.083) 6.630 4.221 ( 1.108 -2.362 -3.030) 3.999 4.279 ( 0.140 -0.324 -3.411) 3.429 4.325 ( 1.324 1.128 -0.125) 1.744 4.354 ( 2.615 -0.736 -5.014) 5.702 4.365 ( 0.514 1.535 -3.485) 3.843 4.402 ( 5.259 3.111 -0.691) 6.149 4.475 ( 0.735 -1.837 -0.568) 2.058 4.506 ( 1.513 1.215 -2.002) 2.788 4.544 ( -0.827 2.363 -1.406) 2.872 4.706 ( 2.953 -0.178 -3.711) 4.746 4.730 ( -2.979 -0.900 -0.971) 3.260 4.812 ( -0.504 -4.847 -1.511) 5.102 4.854 ( 1.764 1.783 -1.518) 2.932 4.929 ( -2.119 3.307 -4.150) 5.714 4.992 ( -0.514 -0.529 -3.781) 3.852 5.245 ( -6.296 -5.080 -5.129) 9.579 5.358 ( 0.222 0.767 0.294) 0.851 5.427 ( -0.016 0.528 0.888) 1.034 5.565 ( 3.597 0.380 -1.035) 3.762 5.587 ( 1.072 1.814 -2.528) 3.291 5.668 ( -1.416 -0.936 -2.954) 3.407 5.723 ( -0.850 -0.201 -2.201) 2.368 5.807 ( 0.930 0.960 4.941) 5.118 5.834 ( 0.603 -0.015 5.381) 5.415 5.891 ( 0.744 -0.342 2.574) 2.701 5.918 ( -0.763 0.217 3.892) 3.972 5.975 ( 0.765 0.699 3.912) 4.047 6.074 ( -2.942 -2.063 2.368) 4.304 9.226 ( 0.500 0.359 5.560) 5.594 9.246 ( -0.516 -0.812 2.720) 2.885 9.264 ( -0.715 0.138 2.561) 2.662 9.359 ( 0.114 -0.044 0.225) 0.256 9.656 ( 4.041 2.455 -1.434) 4.941 9.722 ( 2.460 1.168 2.795) 3.902 9.760 ( -1.355 -0.239 1.458) 2.005 9.822 ( -0.300 -0.619 1.186) 1.371 10.115 ( -4.095 -2.885 -4.001) 6.411 10.152 ( -4.001 -1.931 -2.293) 4.999 10.341 ( 2.336 1.580 -2.914) 4.055 10.438 ( 1.712 1.121 -2.802) 3.470 10.857 ( 0.327 -0.253 -0.464) 0.621 10.885 ( -1.156 -0.134 -2.034) 2.344 10.923 ( 1.384 0.765 -0.514) 1.663 10.984 ( -2.419 -0.918 1.416) 2.950 11.003 ( 0.039 -1.079 1.803) 2.102 11.197 ( 1.618 1.519 4.657) 5.159 11.216 ( -0.118 -0.426 3.237) 3.267 11.378 ( -2.594 -1.227 5.917) 6.576 11.477 ( -3.412 -2.112 -3.505) 5.328 11.661 ( -0.195 -0.117 -6.457) 6.461 11.971 ( 5.424 3.159 -4.866) 7.942 12.094 ( 0.743 0.303 5.358) 5.418 12.296 ( -3.551 -1.551 -4.545) 5.972 12.378 ( -1.043 -0.922 4.181) 4.407 12.541 ( 0.339 0.744 1.963) 2.127 12.572 ( 1.522 0.070 -2.001) 2.515 12.744 ( 1.043 1.095 -1.933) 2.454 12.777 ( 1.056 0.323 -3.455) 3.627 22.289 ( -0.748 -0.409 0.360) 0.925 22.372 ( -0.272 -0.636 -1.308) 1.480 22.411 ( -1.247 2.618 -1.387) 3.214 22.420 ( 0.790 -2.320 -1.067) 2.673 22.544 ( 2.443 0.502 -3.552) 4.340 22.574 ( -0.431 0.464 -4.002) 4.052 22.678 ( -0.125 -0.103 -0.041) 0.167 22.689 ( 0.466 -0.567 0.536) 0.909 22.714 ( -0.192 0.856 -0.366) 0.951 22.768 ( 1.120 0.995 -3.216) 3.547 22.884 ( 0.202 -0.190 6.065) 6.071 22.909 ( -0.780 -0.762 7.684) 7.761 22.995 ( 1.052 1.139 8.504) 8.644 23.047 ( -0.393 -0.627 6.966) 7.005 23.163 ( -2.240 -1.111 4.049) 4.759 23.341 ( 2.365 1.345 -0.100) 2.722 23.395 ( -1.438 -0.742 0.619) 1.732 23.418 ( -0.608 -0.465 -0.079) 0.770 23.492 ( 0.236 0.212 -0.774) 0.836 23.523 ( 0.107 -0.062 -0.470) 0.486 23.544 ( 0.271 0.230 0.145) 0.384 23.778 ( 7.103 3.858 -1.047) 8.151 23.955 ( -6.326 -3.288 -3.653) 8.010 24.122 ( -0.990 -0.729 -6.923) 7.031 ======================= Grid point 37 (9/20) ======================= q-point: ( 0.20 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 9.217 13.481 9.517) 18.901 0.977 ( 8.631 15.929 8.715) 20.104 1.492 ( -9.817 -2.734 1.252) 10.268 1.519 ( 0.257 -10.269 2.169) 10.499 1.689 ( 4.920 2.934 13.302) 14.483 1.712 ( -3.320 -6.757 6.277) 9.802 1.847 ( 2.909 4.205 10.211) 11.419 1.923 ( 0.074 3.245 12.610) 13.021 1.950 ( 0.959 -0.571 0.563) 1.250 1.997 ( 0.884 2.950 1.623) 3.481 2.044 ( -0.275 3.570 1.089) 3.742 2.074 ( -0.041 5.099 -0.075) 5.100 2.088 ( -0.194 -0.283 -2.585) 2.608 2.188 ( 2.245 -2.269 0.275) 3.203 2.270 ( 2.358 0.194 6.113) 6.555 2.302 ( 0.954 0.014 3.740) 3.860 2.324 ( -1.632 -1.619 2.735) 3.573 2.353 ( -1.893 0.857 2.710) 3.415 2.422 ( 1.966 3.140 8.406) 9.186 2.449 ( 2.747 4.224 -1.006) 5.138 2.528 ( -0.994 2.418 3.119) 4.070 2.633 ( 0.951 1.975 0.832) 2.345 2.653 ( -0.228 -0.902 -0.047) 0.932 2.756 ( -0.528 -6.581 0.759) 6.646 2.786 ( -0.762 -2.137 3.506) 4.176 2.847 ( -2.404 -2.854 -0.835) 3.824 2.977 ( 0.088 -3.480 5.015) 6.104 3.026 ( -2.994 -1.607 1.165) 3.592 3.162 ( -3.547 -0.843 -2.362) 4.344 3.170 ( 1.801 -3.082 -2.895) 4.596 3.254 ( -2.637 -0.748 0.414) 2.772 3.375 ( -1.014 -3.102 -2.042) 3.850 3.413 ( -1.060 2.560 1.201) 3.020 3.493 ( 0.749 -2.386 0.512) 2.552 3.531 ( 2.891 2.961 -0.579) 4.178 3.612 ( 3.390 -0.245 1.846) 3.868 3.647 ( -0.793 0.608 0.903) 1.347 3.659 ( -2.267 0.993 1.557) 2.924 3.736 ( -2.478 -5.548 2.362) 6.519 3.744 ( -3.139 3.664 2.274) 5.333 3.920 ( 4.329 -4.652 -1.060) 6.443 3.949 ( 1.423 -4.668 -3.304) 5.893 4.000 ( -7.621 1.644 -2.478) 8.181 4.168 ( 3.834 -0.384 -1.848) 4.274 4.263 ( 0.319 3.413 -2.297) 4.126 4.291 ( 2.738 2.151 -6.071) 6.998 4.315 ( -0.345 1.957 -1.344) 2.399 4.332 ( 0.207 1.747 -2.833) 3.335 4.350 ( 1.578 2.450 -3.563) 4.603 4.365 ( 1.777 2.840 0.894) 3.467 4.492 ( -0.382 0.928 -2.595) 2.783 4.504 ( -0.204 1.727 0.190) 1.749 4.586 ( 7.424 3.699 -2.966) 8.809 4.625 ( 0.002 2.884 -5.139) 5.893 4.720 ( -3.597 -0.583 -0.454) 3.672 4.825 ( -2.751 -0.015 -2.429) 3.670 4.878 ( -2.080 -6.554 -1.082) 6.961 4.933 ( 5.495 2.795 -5.627) 8.347 4.992 ( -2.476 -2.812 -2.818) 4.688 5.294 ( -5.004 -5.227 -2.135) 7.544 5.355 ( -0.158 -2.812 -0.206) 2.824 5.467 ( 3.558 2.972 -1.183) 4.784 5.502 ( -1.407 1.398 1.360) 2.405 5.585 ( 1.911 2.749 -2.417) 4.129 5.681 ( -1.079 -1.681 -2.797) 3.436 5.731 ( -0.106 -0.713 -2.925) 3.013 5.797 ( 1.383 0.450 4.921) 5.132 5.815 ( -0.860 0.658 5.184) 5.296 5.900 ( -0.027 0.737 3.281) 3.362 5.938 ( 0.900 0.570 4.568) 4.691 5.955 ( 0.195 0.080 3.746) 3.752 6.095 ( -2.462 -3.670 0.739) 4.481 9.223 ( 0.113 0.137 5.625) 5.628 9.251 ( -0.718 -0.246 1.644) 1.810 9.267 ( 0.048 -1.115 3.772) 3.934 9.354 ( -0.222 -0.115 -0.385) 0.459 9.630 ( 5.068 8.803 -0.458) 10.168 9.694 ( -0.924 -1.916 2.940) 3.629 9.789 ( 0.694 0.275 1.976) 2.112 9.827 ( -1.173 -0.679 1.043) 1.710 10.110 ( -2.270 -3.463 -3.315) 5.304 10.186 ( -5.046 -9.027 -3.596) 10.949 10.343 ( 2.954 4.689 -2.778) 6.199 10.428 ( 1.850 2.952 -3.718) 5.095 10.873 ( -0.377 0.542 0.196) 0.688 10.888 ( 0.260 -0.503 -1.746) 1.836 10.914 ( 0.697 0.151 -1.240) 1.430 10.977 ( -0.711 0.410 0.745) 1.109 11.016 ( -2.280 -3.703 3.016) 5.292 11.185 ( 1.561 1.808 4.295) 4.914 11.217 ( -0.371 -0.198 2.840) 2.871 11.392 ( -2.186 -4.203 6.259) 7.850 11.503 ( -2.862 -4.762 -2.820) 6.231 11.662 ( -0.228 -0.383 -6.277) 6.293 11.935 ( 4.042 6.971 -4.476) 9.218 12.094 ( 1.073 2.069 5.804) 6.254 12.316 ( -2.963 -6.383 -5.343) 8.836 12.386 ( 0.034 0.971 3.856) 3.976 12.503 ( -1.005 -1.980 2.976) 3.713 12.599 ( 1.793 3.962 -2.521) 5.026 12.741 ( 1.733 1.275 -1.795) 2.801 12.761 ( 0.523 2.118 -4.125) 4.667 22.282 ( -1.152 -2.023 0.112) 2.331 22.372 ( -0.472 0.032 -0.819) 0.946 22.394 ( 0.204 -1.137 -0.416) 1.228 22.453 ( -0.106 0.141 -2.524) 2.530 22.531 ( 1.367 3.609 -3.166) 4.992 22.604 ( 1.472 1.813 -3.531) 4.233 22.665 ( 0.038 0.509 -1.733) 1.806 22.679 ( -0.433 0.092 -0.581) 0.731 22.714 ( 0.680 -0.721 -1.162) 1.528 22.750 ( 1.018 1.660 -1.345) 2.366 22.889 ( -0.530 -0.430 4.804) 4.852 22.922 ( -0.772 -0.572 7.736) 7.795 22.978 ( 1.229 1.129 9.430) 9.576 23.052 ( -0.869 -0.971 7.280) 7.396 23.170 ( -1.836 -3.530 4.071) 5.693 23.325 ( 1.643 2.879 0.395) 3.339 23.410 ( -0.615 -1.438 1.210) 1.978 23.419 ( -0.896 -1.110 -0.399) 1.481 23.494 ( 0.410 0.525 -0.672) 0.947 23.521 ( -0.131 0.072 -0.467) 0.490 23.543 ( 0.381 0.486 0.101) 0.626 23.732 ( 3.699 6.727 -0.688) 7.708 24.017 ( -1.522 -3.434 -5.195) 6.411 24.106 ( -2.441 -3.669 -5.692) 7.198 ======================= Grid point 38 (10/20) ======================= q-point: ( 0.40 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -6.525 3.214 4.456) 8.530 1.249 ( 6.769 6.597 4.238) 10.358 1.323 ( -11.646 -3.423 2.526) 12.399 1.388 ( 5.311 10.402 6.057) 13.157 1.557 ( -0.811 -8.402 6.393) 10.589 1.692 ( 8.196 -11.232 4.869) 14.732 1.890 ( -2.959 2.906 4.689) 6.260 1.991 ( 4.058 0.355 2.632) 4.850 2.002 ( -1.879 -0.124 0.433) 1.933 2.032 ( -3.662 -0.463 1.597) 4.022 2.065 ( 1.661 3.085 0.646) 3.563 2.107 ( -1.740 -1.468 1.005) 2.489 2.129 ( 0.941 0.550 2.665) 2.880 2.200 ( -2.146 8.056 6.276) 10.436 2.260 ( -1.529 0.816 1.840) 2.528 2.293 ( -0.709 2.035 -0.870) 2.324 2.338 ( 3.382 -2.509 2.855) 5.088 2.355 ( 0.019 -3.126 5.571) 6.388 2.464 ( -0.433 4.573 6.002) 7.558 2.505 ( -2.623 -2.068 6.512) 7.318 2.542 ( 0.850 -1.127 9.891) 9.992 2.648 ( -0.071 0.803 -0.901) 1.209 2.671 ( 0.009 3.081 1.950) 3.646 2.711 ( -0.265 1.250 1.072) 1.668 2.771 ( -0.256 -1.574 1.070) 1.920 2.780 ( -1.190 -3.277 1.811) 3.929 2.885 ( 0.764 -0.811 4.808) 4.936 2.970 ( 4.360 -5.216 4.020) 7.898 3.103 ( -2.403 2.957 -2.428) 4.518 3.191 ( 1.453 -3.556 -2.894) 4.810 3.240 ( 1.617 2.154 -1.051) 2.892 3.358 ( -0.883 -0.826 -1.819) 2.184 3.437 ( 1.955 -2.835 -0.394) 3.466 3.472 ( 0.098 3.267 3.330) 4.666 3.526 ( -3.828 0.945 3.971) 5.596 3.608 ( -0.309 0.929 0.307) 1.026 3.668 ( 2.791 -5.309 1.305) 6.139 3.678 ( 0.226 0.928 3.222) 3.360 3.689 ( 0.749 -0.580 1.292) 1.602 3.787 ( 1.190 5.863 0.056) 5.983 3.862 ( -4.924 -1.712 -1.101) 5.328 3.897 ( 0.387 -1.568 -5.845) 6.064 3.997 ( 5.327 -4.959 -2.112) 7.579 4.196 ( -3.150 1.422 -1.576) 3.799 4.277 ( 1.633 -0.710 -4.602) 4.934 4.292 ( -1.337 2.374 -2.974) 4.033 4.336 ( -0.098 0.204 -0.522) 0.569 4.374 ( -1.234 2.180 -1.649) 2.999 4.392 ( -0.411 0.593 -2.482) 2.585 4.440 ( 0.569 0.837 -0.613) 1.183 4.504 ( 1.505 1.010 1.163) 2.154 4.518 ( -0.991 -3.129 -5.510) 6.414 4.584 ( -4.654 4.698 -3.468) 7.467 4.677 ( 0.562 -2.033 -1.562) 2.625 4.707 ( 5.541 0.996 0.038) 5.630 4.782 ( -3.197 -1.300 -1.105) 3.624 4.846 ( 1.344 -0.217 -1.433) 1.977 4.919 ( 1.789 -2.514 -4.589) 5.530 5.041 ( -4.298 3.096 -5.118) 7.366 5.167 ( 2.886 -2.043 -7.540) 8.328 5.349 ( 0.117 -0.710 0.620) 0.950 5.480 ( -2.389 3.072 1.130) 4.052 5.543 ( 1.854 -1.742 -0.094) 2.546 5.625 ( -0.835 0.963 -3.251) 3.492 5.652 ( 0.460 -0.499 -3.147) 3.220 5.719 ( -0.093 -0.167 -3.629) 3.634 5.802 ( 0.383 -0.782 4.861) 4.939 5.846 ( -0.952 1.351 4.313) 4.618 5.894 ( 0.763 -0.317 3.162) 3.268 5.940 ( -1.266 1.588 4.433) 4.876 5.973 ( 0.209 -0.937 3.961) 4.075 6.031 ( 1.160 -1.290 4.012) 4.371 9.234 ( -0.487 -0.264 1.856) 1.937 9.239 ( 0.741 0.687 5.352) 5.446 9.253 ( -0.071 -0.841 3.719) 3.813 9.351 ( 0.309 -0.441 -0.826) 0.986 9.668 ( 0.263 -0.663 2.991) 3.075 9.775 ( -1.433 1.615 -1.272) 2.506 9.791 ( -0.235 2.561 0.155) 2.576 9.836 ( -2.278 2.558 1.768) 3.855 10.011 ( 3.508 -5.149 -2.486) 6.708 10.081 ( 1.585 -3.232 -2.242) 4.241 10.409 ( -1.988 3.290 -3.480) 5.185 10.461 ( -0.195 0.148 -4.121) 4.128 10.875 ( -0.177 1.127 -0.641) 1.309 10.896 ( -1.086 1.174 0.576) 1.700 10.925 ( 0.114 -0.571 1.099) 1.244 10.952 ( -0.167 -0.542 0.175) 0.594 10.983 ( 1.901 -1.524 1.566) 2.897 11.193 ( 0.465 -1.187 3.445) 3.674 11.245 ( -1.293 2.433 4.395) 5.187 11.329 ( 1.277 -2.663 5.139) 5.928 11.442 ( 0.563 -0.774 -3.821) 3.939 11.657 ( 0.098 -0.166 -6.846) 6.849 12.058 ( -2.471 4.069 -5.859) 7.549 12.114 ( -0.444 1.312 4.978) 5.167 12.213 ( 2.545 -4.956 -5.454) 7.796 12.395 ( -1.151 2.145 5.041) 5.598 12.476 ( 1.958 -3.435 3.567) 5.325 12.647 ( -1.469 2.886 -3.305) 4.627 12.763 ( -0.909 0.285 -1.936) 2.158 12.774 ( 0.755 -0.277 -2.427) 2.557 22.259 ( 0.751 -1.317 0.078) 1.518 22.372 ( 0.147 0.431 -0.622) 0.771 22.385 ( 0.029 -0.925 -0.170) 0.941 22.450 ( -0.177 0.430 -3.069) 3.104 22.587 ( -1.328 2.731 -3.388) 4.550 22.619 ( -1.890 3.128 -3.702) 5.202 22.659 ( 0.996 -1.432 -0.811) 1.924 22.685 ( 1.059 -0.372 0.700) 1.322 22.697 ( -0.128 -1.654 -0.027) 1.659 22.778 ( -0.459 0.220 -1.703) 1.778 22.897 ( -0.168 0.517 5.640) 5.666 22.903 ( 0.281 0.186 5.399) 5.409 23.000 ( -0.448 -0.299 8.937) 8.954 23.046 ( 0.129 0.823 7.648) 7.693 23.110 ( 1.459 -2.949 5.851) 6.712 23.371 ( -0.438 0.942 -0.895) 1.372 23.386 ( -0.324 0.154 0.409) 0.544 23.404 ( 0.616 -0.809 -0.205) 1.037 23.503 ( -0.450 0.652 -0.768) 1.103 23.519 ( 0.254 -0.283 -0.541) 0.661 23.549 ( -0.141 0.194 0.104) 0.261 23.881 ( -0.116 2.584 -1.602) 3.043 23.910 ( -2.473 1.565 -3.886) 4.865 24.059 ( 2.770 -4.429 -6.191) 8.100 ======================= Grid point 62 (11/20) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -0.000 0.000 21.657) 21.657 1.004 ( 0.000 0.000 21.657) 21.657 1.730 ( 0.000 0.000 -9.780) 9.780 1.730 ( -0.000 0.000 -9.780) 9.780 1.850 ( 0.000 0.000 5.190) 5.190 1.850 ( -0.000 0.000 5.190) 5.190 1.977 ( 0.000 0.000 0.381) 0.381 1.977 ( -0.000 0.000 0.381) 0.381 1.992 ( 0.000 0.000 36.895) 36.895 2.062 ( 0.000 0.000 8.077) 8.077 2.062 ( 0.000 0.000 8.077) 8.077 2.156 ( -0.000 0.000 5.146) 5.146 2.265 ( 0.000 0.000 -3.590) 3.590 2.265 ( 0.000 0.000 -3.590) 3.590 2.315 ( 0.000 0.000 5.513) 5.513 2.385 ( 0.000 0.000 9.480) 9.480 2.385 ( 0.000 -0.000 9.480) 9.480 2.450 ( 0.000 0.000 1.307) 1.307 2.458 ( 0.000 0.000 2.363) 2.363 2.458 ( 0.000 -0.000 2.363) 2.363 2.489 ( -0.000 0.000 4.324) 4.324 2.684 ( 0.000 -0.000 -2.054) 2.054 2.780 ( 0.000 0.000 -2.234) 2.234 2.780 ( 0.000 0.000 -2.234) 2.234 2.809 ( 0.000 0.000 0.917) 0.917 2.983 ( 0.000 -0.000 8.844) 8.844 3.006 ( 0.000 0.000 -4.979) 4.979 3.006 ( 0.000 -0.000 -4.979) 4.979 3.080 ( 0.000 0.000 7.131) 7.131 3.131 ( -0.000 0.000 4.452) 4.452 3.316 ( 0.000 0.000 -1.242) 1.242 3.316 ( -0.000 0.000 -1.242) 1.242 3.334 ( -0.000 0.000 -3.839) 3.839 3.334 ( -0.000 0.000 -3.839) 3.839 3.429 ( 0.000 -0.000 -3.545) 3.545 3.743 ( 0.000 0.000 2.853) 2.853 3.774 ( -0.000 0.000 -24.687) 24.687 3.787 ( 0.000 0.000 2.088) 2.088 3.787 ( 0.000 -0.000 2.088) 2.088 3.794 ( -0.000 0.000 -0.883) 0.883 3.794 ( 0.000 0.000 -0.883) 0.883 4.012 ( 0.000 -0.000 -5.762) 5.762 4.023 ( 0.000 0.000 -0.461) 0.461 4.023 ( 0.000 0.000 -0.461) 0.461 4.119 ( 0.000 0.000 -1.597) 1.597 4.119 ( -0.000 0.000 -1.597) 1.597 4.124 ( 0.000 0.000 6.328) 6.328 4.245 ( 0.000 -0.000 3.821) 3.821 4.245 ( 0.000 0.000 3.821) 3.821 4.330 ( 0.000 -0.000 -3.924) 3.924 4.391 ( 0.000 0.000 -0.731) 0.731 4.391 ( 0.000 -0.000 -0.731) 0.731 4.394 ( 0.000 0.000 -2.999) 2.999 4.547 ( 0.000 -0.000 -8.553) 8.553 4.707 ( -0.000 0.000 2.389) 2.389 4.707 ( 0.000 0.000 2.389) 2.389 4.927 ( 0.000 0.000 -6.331) 6.331 4.927 ( 0.000 0.000 -6.331) 6.331 5.085 ( 0.000 0.000 6.405) 6.405 5.270 ( -0.000 -0.000 -2.577) 2.577 5.377 ( 0.000 0.000 1.477) 1.477 5.547 ( -0.000 0.000 3.187) 3.187 5.547 ( -0.000 0.000 3.187) 3.187 5.623 ( -0.000 0.000 -4.317) 4.317 5.676 ( 0.000 0.000 -2.874) 2.874 5.676 ( -0.000 0.000 -2.874) 2.874 5.894 ( 0.000 -0.000 1.441) 1.441 5.936 ( 0.000 0.000 5.090) 5.090 5.936 ( 0.000 -0.000 5.090) 5.090 6.001 ( -0.000 0.000 -5.971) 5.971 6.011 ( -0.000 0.000 1.604) 1.604 6.011 ( -0.000 0.000 1.604) 1.604 9.303 ( 0.000 0.000 2.016) 2.016 9.303 ( 0.000 -0.000 2.016) 2.016 9.358 ( 0.000 0.000 -0.204) 0.204 9.358 ( -0.000 -0.000 -0.204) 0.204 9.532 ( 0.000 -0.000 14.581) 14.581 9.846 ( -0.000 0.000 5.612) 5.612 9.911 ( 0.000 0.000 3.217) 3.217 9.911 ( 0.000 0.000 3.217) 3.217 10.105 ( -0.000 0.000 -4.656) 4.656 10.105 ( 0.000 0.000 -4.656) 4.656 10.203 ( -0.000 0.000 -5.669) 5.669 10.250 ( 0.000 0.000 -12.700) 12.700 10.869 ( -0.000 0.000 -0.252) 0.252 10.869 ( -0.000 0.000 -0.252) 0.252 10.925 ( -0.000 0.000 -1.699) 1.699 10.925 ( 0.000 0.000 -1.699) 1.699 11.227 ( 0.000 0.000 5.069) 5.069 11.227 ( 0.000 -0.000 5.069) 5.069 11.314 ( -0.000 0.000 4.135) 4.135 11.506 ( 0.000 0.000 -7.532) 7.532 11.506 ( 0.000 0.000 -7.532) 7.532 11.523 ( 0.000 0.000 -5.076) 5.076 12.178 ( 0.000 0.000 6.379) 6.379 12.178 ( 0.000 0.000 6.379) 6.379 12.336 ( 0.000 -0.000 4.498) 4.498 12.426 ( -0.000 0.000 -4.338) 4.338 12.426 ( 0.000 -0.000 -4.338) 4.338 12.489 ( 0.000 0.000 4.956) 4.956 12.489 ( 0.000 -0.000 -2.177) 2.177 12.649 ( 0.000 0.000 -2.352) 2.352 22.373 ( -0.000 0.000 0.588) 0.588 22.373 ( 0.000 0.000 0.588) 0.588 22.407 ( 0.000 -0.000 -0.780) 0.780 22.407 ( 0.000 0.000 -0.780) 0.780 22.409 ( -0.000 0.000 -0.551) 0.551 22.453 ( -0.000 0.000 -1.021) 1.021 22.584 ( -0.000 -0.000 -0.940) 0.940 22.584 ( -0.000 0.000 -0.940) 0.940 22.638 ( 0.000 -0.000 -2.768) 2.768 22.638 ( 0.000 0.000 -2.768) 2.768 23.110 ( 0.000 0.000 7.736) 7.736 23.153 ( 0.000 0.000 9.147) 9.147 23.153 ( -0.000 0.000 9.147) 9.147 23.224 ( 0.000 0.000 6.037) 6.037 23.292 ( 0.000 0.000 1.802) 1.802 23.292 ( -0.000 0.000 1.802) 1.802 23.429 ( -0.000 0.000 -3.781) 3.781 23.462 ( -0.000 0.000 -2.812) 2.812 23.503 ( 0.000 -0.000 -0.600) 0.600 23.503 ( 0.000 0.000 -0.600) 0.600 23.540 ( -0.000 0.000 -1.085) 1.085 23.540 ( -0.000 0.000 -1.085) 1.085 23.964 ( 0.000 0.000 -3.702) 3.702 24.099 ( 0.000 -0.000 -5.228) 5.228 ======================= Grid point 63 (12/20) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 4.325 2.434 18.799) 19.443 1.083 ( 5.705 3.434 18.469) 19.632 1.626 ( -5.652 -2.735 -3.627) 7.251 1.642 ( -4.637 -3.448 -2.932) 6.479 1.869 ( -2.104 0.576 -1.037) 2.416 1.883 ( -0.485 -1.495 -0.235) 1.589 1.930 ( -0.466 -1.709 1.018) 2.043 1.977 ( -1.210 0.906 -0.438) 1.574 2.024 ( -0.233 -0.199 8.990) 8.995 2.056 ( 0.632 0.808 8.262) 8.325 2.127 ( -2.211 -2.241 7.073) 7.741 2.166 ( 1.733 -0.939 8.093) 8.330 2.235 ( -3.904 3.665 2.332) 5.841 2.260 ( 4.731 -0.365 11.494) 12.435 2.288 ( 1.621 0.460 5.701) 5.945 2.368 ( 0.265 1.170 4.096) 4.268 2.384 ( 0.015 -0.071 2.718) 2.719 2.417 ( 0.390 -1.763 4.075) 4.457 2.459 ( 2.429 -0.651 0.396) 2.545 2.503 ( -2.303 3.180 0.786) 4.004 2.544 ( 4.802 0.455 4.493) 6.592 2.632 ( -3.596 -2.259 -1.847) 4.631 2.747 ( -0.950 -4.005 2.721) 4.935 2.763 ( -1.156 4.173 3.381) 5.494 2.842 ( 1.220 0.435 0.167) 1.306 2.929 ( -2.264 -1.185 2.826) 3.810 3.034 ( 0.573 -0.456 0.068) 0.735 3.058 ( 3.292 1.254 -2.994) 4.623 3.126 ( 0.929 0.635 4.284) 4.429 3.147 ( 2.272 2.442 2.173) 3.981 3.300 ( 1.373 2.299 -1.438) 3.039 3.360 ( 3.829 0.614 0.400) 3.899 3.380 ( 2.883 0.507 -3.432) 4.511 3.449 ( 4.991 3.570 0.692) 6.175 3.547 ( 5.968 3.429 2.902) 7.470 3.642 ( -4.792 -3.358 -4.086) 7.137 3.672 ( -5.286 -0.347 0.780) 5.354 3.695 ( -3.063 -2.486 2.828) 4.854 3.771 ( 0.006 -3.461 -6.432) 7.305 3.808 ( -2.397 2.263 -2.185) 3.954 3.860 ( 0.581 -1.719 -6.203) 6.463 3.959 ( -6.152 0.053 0.271) 6.158 4.008 ( 2.603 -3.588 -1.881) 4.815 4.070 ( 3.796 1.195 -2.614) 4.761 4.090 ( -2.309 3.968 -2.047) 5.027 4.141 ( 2.431 -0.955 -2.849) 3.865 4.226 ( 3.695 1.491 -0.909) 4.087 4.248 ( 2.294 0.404 -1.215) 2.628 4.293 ( 2.191 4.526 3.156) 5.937 4.330 ( -3.361 -2.718 -3.003) 5.263 4.402 ( 1.268 0.138 -3.467) 3.694 4.440 ( 5.901 2.610 -1.654) 6.661 4.459 ( 5.034 3.848 -0.884) 6.397 4.527 ( -0.545 -0.363 -1.349) 1.499 4.696 ( -0.293 -0.718 0.929) 1.210 4.732 ( 1.284 1.103 -3.290) 3.700 4.851 ( -5.419 -3.214 -4.835) 7.942 4.892 ( -2.593 -1.365 -5.698) 6.408 5.056 ( -3.276 -1.893 5.112) 6.360 5.314 ( 1.747 0.841 -3.755) 4.226 5.358 ( -0.263 0.020 0.628) 0.681 5.468 ( -9.035 -5.124 -3.105) 10.841 5.546 ( -0.007 0.146 2.455) 2.460 5.558 ( 0.473 0.068 2.334) 2.383 5.654 ( -1.602 -0.968 -2.648) 3.243 5.678 ( -0.238 -0.110 -2.885) 2.897 5.886 ( 0.335 0.343 3.617) 3.648 5.939 ( 0.634 -0.267 5.055) 5.102 5.962 ( 0.273 0.723 3.755) 3.834 5.985 ( 0.819 -0.040 0.812) 1.155 6.019 ( 0.514 0.938 1.866) 2.151 6.071 ( 1.892 0.860 -3.153) 3.776 9.293 ( -0.689 -0.358 1.773) 1.936 9.317 ( 0.327 0.052 1.992) 2.019 9.350 ( -0.132 0.250 0.349) 0.449 9.368 ( 0.695 0.186 1.544) 1.703 9.571 ( 2.833 1.602 9.305) 9.858 9.807 ( -2.044 -1.141 3.634) 4.322 9.863 ( -2.429 -1.851 3.238) 4.451 9.897 ( -1.194 -0.124 3.430) 3.634 10.080 ( -1.776 -1.346 -5.100) 5.566 10.165 ( -1.117 -0.390 -7.775) 7.864 10.195 ( 0.777 0.411 -4.745) 4.826 10.272 ( 4.169 2.372 -4.854) 6.824 10.866 ( -0.295 0.017 0.060) 0.302 10.881 ( 1.108 0.222 0.335) 1.178 10.904 ( -1.246 -0.221 -0.297) 1.300 10.948 ( 1.754 0.713 -1.525) 2.431 11.181 ( -3.730 -2.108 4.980) 6.569 11.248 ( 1.672 0.906 5.096) 5.439 11.300 ( -0.611 -0.309 3.911) 3.971 11.432 ( -3.728 -2.154 -5.732) 7.169 11.514 ( -0.760 -0.405 -5.950) 6.012 11.544 ( 0.874 0.481 -7.487) 7.553 11.963 ( -7.749 -4.485 9.341) 12.938 12.199 ( 1.448 0.748 6.670) 6.866 12.310 ( -6.311 -3.367 -6.026) 9.353 12.447 ( 3.249 -0.024 2.095) 3.866 12.459 ( 1.462 2.562 -2.452) 3.836 12.547 ( 2.049 1.255 0.010) 2.403 12.597 ( 6.198 3.502 -0.763) 7.159 12.666 ( 1.271 0.735 -2.516) 2.913 22.339 ( -1.766 -1.103 0.964) 2.295 22.360 ( -0.513 -0.154 -0.073) 0.541 22.393 ( -0.853 -0.136 -1.026) 1.342 22.406 ( -0.456 -0.407 -1.590) 1.703 22.439 ( 2.121 0.560 -0.773) 2.326 22.496 ( 1.223 1.183 -2.202) 2.783 22.625 ( 2.931 0.664 -0.927) 3.145 22.631 ( 3.046 2.871 -0.782) 4.258 22.654 ( 1.646 0.423 -1.686) 2.394 22.668 ( 2.341 1.722 -2.116) 3.595 23.042 ( -3.867 -2.224 6.687) 8.039 23.130 ( -1.882 -1.209 7.934) 8.244 23.159 ( 0.388 0.326 8.079) 8.095 23.224 ( 0.044 0.002 7.382) 7.382 23.282 ( -0.921 -0.483 2.107) 2.350 23.318 ( 1.247 0.704 1.638) 2.176 23.420 ( -2.135 -1.239 -2.930) 3.831 23.434 ( -0.007 -0.033 -2.513) 2.514 23.497 ( -1.557 -0.113 -0.040) 1.561 23.510 ( -0.015 -1.309 -0.281) 1.339 23.532 ( 0.840 1.112 -0.012) 1.394 23.601 ( 4.484 2.496 -2.058) 5.529 23.944 ( -1.514 -0.858 -3.596) 3.994 24.054 ( -3.251 -1.886 -5.232) 6.442 ======================= Grid point 64 (13/20) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 9.191 5.026 12.052) 15.968 1.264 ( 7.422 5.521 10.126) 13.715 1.472 ( -6.639 -5.348 5.579) 10.188 1.512 ( -5.638 -2.655 -1.582) 6.429 1.762 ( -4.690 -4.296 3.921) 7.472 1.848 ( -1.043 1.354 -3.598) 3.984 1.919 ( 0.273 0.589 0.027) 0.650 1.953 ( -0.691 -0.681 -1.646) 1.911 1.999 ( -1.878 -1.154 5.190) 5.639 2.068 ( -0.173 -0.604 -0.385) 0.736 2.085 ( -0.671 2.860 3.227) 4.364 2.122 ( -0.159 -3.945 1.372) 4.179 2.179 ( -1.124 1.358 2.857) 3.357 2.287 ( -0.926 -0.694 1.117) 1.609 2.337 ( -1.990 -1.119 2.622) 3.477 2.356 ( 1.206 -0.511 3.697) 3.922 2.450 ( -2.033 4.142 -1.510) 4.855 2.468 ( 3.374 0.871 2.443) 4.256 2.483 ( 4.275 -3.346 4.252) 6.895 2.566 ( -0.189 -0.028 0.195) 0.273 2.579 ( 0.720 -0.297 4.246) 4.317 2.605 ( 0.543 0.904 -4.496) 4.618 2.728 ( -3.282 -2.955 4.167) 6.071 2.782 ( 10.154 5.542 13.875) 18.064 2.885 ( 0.702 1.921 4.376) 4.831 2.897 ( -0.887 2.017 7.149) 7.481 3.047 ( -1.805 -1.043 3.789) 4.325 3.085 ( -1.601 -0.163 5.609) 5.835 3.145 ( 3.046 1.950 3.137) 4.788 3.225 ( 1.717 1.032 0.752) 2.140 3.338 ( -2.883 -2.016 9.494) 10.125 3.380 ( 1.722 -3.291 2.038) 4.237 3.449 ( 3.345 1.064 -3.883) 5.235 3.524 ( -4.716 3.734 2.679) 6.585 3.535 ( 0.448 -0.505 4.576) 4.626 3.585 ( -0.650 -1.695 -0.680) 1.938 3.632 ( 0.697 1.074 -2.919) 3.187 3.693 ( -0.281 -0.073 -1.745) 1.769 3.733 ( 2.782 -2.272 0.216) 3.599 3.784 ( -1.426 0.331 -6.107) 6.280 3.833 ( -4.052 2.538 -1.495) 5.009 3.843 ( -0.670 -4.002 1.747) 4.418 4.044 ( 3.253 -0.365 -2.477) 4.105 4.104 ( -2.017 4.611 -3.267) 6.001 4.139 ( -0.223 -2.329 -4.574) 5.138 4.153 ( 1.798 -1.173 -5.938) 6.314 4.240 ( 0.200 -1.672 -6.908) 7.110 4.261 ( -0.551 1.085 -5.726) 5.853 4.339 ( 2.698 0.767 1.644) 3.251 4.410 ( 3.367 4.840 2.223) 6.301 4.432 ( 1.961 0.581 -1.821) 2.739 4.501 ( -0.626 1.925 1.732) 2.665 4.569 ( -0.039 -0.011 2.451) 2.451 4.631 ( 7.864 2.157 -3.038) 8.702 4.690 ( -3.439 -2.228 -2.654) 4.882 4.720 ( 2.688 -1.506 -4.827) 5.727 4.782 ( 1.477 2.365 -7.257) 7.774 4.822 ( -3.292 -0.554 -4.419) 5.538 4.932 ( -3.734 -1.955 0.128) 4.217 5.117 ( -11.506 -6.867 -6.272) 14.795 5.385 ( 1.417 0.854 1.920) 2.534 5.441 ( 1.576 1.413 0.085) 2.118 5.559 ( 0.417 0.998 -0.182) 1.097 5.565 ( 1.168 -0.440 0.827) 1.498 5.610 ( -1.443 -1.042 -2.169) 2.806 5.660 ( -1.178 -0.517 -3.180) 3.430 5.914 ( 0.892 1.016 4.519) 4.717 5.949 ( 1.465 -1.659 4.313) 4.848 5.959 ( -0.900 1.246 3.305) 3.645 6.003 ( 0.382 -0.088 3.140) 3.164 6.027 ( -0.608 0.426 0.733) 1.043 6.101 ( 0.852 0.222 0.012) 0.881 9.277 ( -0.435 -0.261 1.311) 1.406 9.303 ( -0.612 -0.309 1.643) 1.780 9.366 ( 0.408 0.551 0.849) 1.091 9.380 ( 0.387 -0.070 4.114) 4.133 9.643 ( 2.051 1.071 1.564) 2.793 9.777 ( 0.032 -1.483 1.191) 1.902 9.820 ( -0.858 1.138 4.205) 4.440 9.876 ( -0.762 0.217 3.470) 3.559 10.009 ( -2.575 -2.905 -5.167) 6.463 10.078 ( -2.159 -0.579 -4.346) 4.887 10.279 ( 2.214 1.352 -2.179) 3.388 10.358 ( 1.989 1.083 -4.315) 4.873 10.862 ( 0.086 -0.039 0.848) 0.853 10.878 ( -0.695 0.049 0.893) 1.133 10.937 ( 3.114 1.647 1.566) 3.855 10.994 ( 1.371 0.568 -0.512) 1.570 11.065 ( -4.378 -2.683 4.254) 6.668 11.289 ( -0.067 0.717 3.856) 3.923 11.306 ( 1.861 0.605 4.155) 4.593 11.348 ( -2.103 -1.389 -5.984) 6.494 11.476 ( -1.740 -0.740 -0.647) 1.998 11.528 ( -1.597 -1.106 -4.583) 4.978 11.899 ( 1.703 0.968 0.011) 1.959 12.141 ( -5.046 -3.021 -6.125) 8.491 12.247 ( 0.852 0.677 5.413) 5.521 12.483 ( 0.790 -0.218 4.364) 4.440 12.504 ( 0.844 1.063 -3.767) 4.004 12.583 ( 0.772 0.513 1.659) 1.900 12.695 ( 1.562 0.865 -2.318) 2.926 12.700 ( 1.069 0.610 -3.373) 3.591 22.305 ( -0.752 -0.371 1.126) 1.404 22.351 ( -0.146 -0.256 -0.297) 0.418 22.380 ( -0.544 0.421 -1.732) 1.863 22.392 ( -0.162 -0.669 -1.422) 1.580 22.480 ( 1.437 0.113 -1.845) 2.341 22.506 ( -0.474 0.441 -2.372) 2.459 22.672 ( 0.931 0.382 -0.551) 1.147 22.696 ( 0.968 1.238 -1.391) 2.099 22.704 ( 3.382 0.778 1.199) 3.672 22.750 ( 0.861 1.216 0.881) 1.731 22.981 ( 0.327 0.169 3.455) 3.475 23.055 ( -3.566 -2.302 4.371) 6.092 23.173 ( 0.495 0.440 5.887) 5.924 23.225 ( 0.054 -0.084 10.068) 10.068 23.250 ( -1.261 -0.575 3.165) 3.455 23.343 ( 0.694 0.401 0.361) 0.879 23.377 ( -1.015 -0.627 -2.070) 2.390 23.423 ( -0.407 -0.275 0.078) 0.497 23.475 ( -0.299 0.054 -0.343) 0.458 23.508 ( 0.097 -0.251 -0.916) 0.954 23.553 ( 0.385 0.396 0.944) 1.094 23.732 ( 5.202 2.855 -3.883) 7.091 23.887 ( -3.270 -1.711 -1.683) 4.056 23.970 ( -2.234 -1.376 -6.057) 6.601 ======================= Grid point 68 (14/20) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 4.722 8.295 14.111) 17.036 1.209 ( 4.757 7.043 12.070) 14.763 1.521 ( -3.872 -4.331 0.033) 5.810 1.548 ( -2.532 -5.776 -0.182) 6.309 1.796 ( -4.132 -3.846 2.254) 6.078 1.871 ( -0.932 -6.107 2.796) 6.781 1.898 ( 0.223 0.756 -2.939) 3.043 1.975 ( 0.270 -0.027 -2.162) 2.179 2.008 ( 0.868 -0.488 6.847) 6.919 2.058 ( -2.080 -0.980 0.323) 2.322 2.094 ( -0.928 -1.701 2.065) 2.832 2.142 ( 0.885 2.319 5.305) 5.857 2.226 ( 0.780 -1.859 2.110) 2.918 2.295 ( 2.228 -1.985 -1.631) 3.401 2.332 ( -2.336 -1.309 -0.181) 2.683 2.336 ( -3.900 -0.333 2.262) 4.521 2.391 ( 0.418 0.894 2.358) 2.557 2.427 ( 0.056 0.881 4.010) 4.106 2.481 ( 3.459 3.702 12.449) 13.440 2.545 ( -2.364 1.912 -2.938) 4.228 2.610 ( 3.370 3.394 1.790) 5.107 2.671 ( -3.465 3.174 5.370) 7.135 2.694 ( 7.437 4.212 7.163) 11.152 2.756 ( -1.965 -2.309 1.523) 3.393 2.881 ( 0.196 -0.745 5.594) 5.647 2.888 ( 2.366 -1.143 6.275) 6.803 3.047 ( 0.074 1.758 0.965) 2.007 3.111 ( 0.264 0.856 4.588) 4.674 3.132 ( 2.424 2.018 1.378) 3.442 3.194 ( 1.794 1.156 -2.323) 3.154 3.292 ( -2.955 -3.041 8.617) 9.604 3.389 ( -0.530 3.649 -1.277) 3.902 3.424 ( -2.358 -1.019 2.740) 3.756 3.516 ( 1.979 -0.061 2.072) 2.866 3.547 ( 2.312 0.038 1.431) 2.719 3.623 ( -0.293 0.550 0.015) 0.624 3.646 ( 0.093 -2.055 -1.393) 2.485 3.687 ( 1.207 0.793 1.043) 1.782 3.721 ( -2.877 1.284 -7.470) 8.107 3.793 ( -1.320 -3.427 1.739) 4.063 3.818 ( -1.847 -2.987 -4.763) 5.918 3.950 ( 4.380 -1.738 2.158) 5.183 3.976 ( -5.805 1.257 1.224) 6.064 4.087 ( 3.799 0.254 -4.777) 6.109 4.137 ( 0.866 3.375 -4.535) 5.718 4.183 ( -1.720 4.056 -5.471) 7.025 4.236 ( 0.296 -3.226 -4.503) 5.548 4.283 ( 1.317 2.422 0.368) 2.781 4.286 ( 1.089 2.647 -6.162) 6.794 4.389 ( 2.116 -0.652 -2.449) 3.301 4.446 ( 2.407 5.469 2.994) 6.683 4.502 ( 2.923 -1.341 -1.674) 3.626 4.532 ( 0.567 4.593 -2.628) 5.322 4.567 ( 1.745 4.336 0.743) 4.733 4.698 ( -2.030 2.061 -0.985) 3.056 4.739 ( -2.619 -3.482 -5.104) 6.711 4.771 ( 1.654 -0.253 -6.053) 6.280 4.837 ( -0.977 -3.114 -4.294) 5.394 4.966 ( -3.216 -5.710 1.570) 6.739 5.200 ( -6.730 -11.255 -6.111) 14.468 5.372 ( 0.690 0.839 1.581) 1.918 5.443 ( 2.837 4.079 -1.143) 5.098 5.542 ( -0.164 -0.188 1.780) 1.797 5.566 ( -0.011 0.547 0.657) 0.855 5.623 ( -1.132 -1.595 -2.385) 3.085 5.664 ( -0.664 -1.404 -3.134) 3.497 5.901 ( 0.971 1.140 4.394) 4.642 5.931 ( -0.582 0.081 5.214) 5.247 5.986 ( 0.641 0.568 3.967) 4.058 6.004 ( -0.766 1.111 0.763) 1.550 6.028 ( 1.954 -0.011 2.676) 3.313 6.084 ( -0.466 0.233 -1.630) 1.711 9.265 ( -0.872 -1.520 1.238) 2.146 9.329 ( -0.619 -0.942 -0.801) 1.382 9.344 ( 0.872 0.987 3.268) 3.523 9.381 ( 0.096 0.465 4.235) 4.262 9.641 ( 2.349 4.338 2.604) 5.578 9.769 ( -1.222 -1.168 3.055) 3.491 9.853 ( -0.338 1.131 3.628) 3.816 9.869 ( 0.722 -3.042 2.435) 3.963 10.015 ( -3.320 -2.986 -4.703) 6.485 10.084 ( -2.200 -5.071 -5.391) 7.722 10.277 ( 2.554 4.220 -2.689) 5.618 10.337 ( 1.437 2.667 -4.423) 5.361 10.876 ( 0.876 0.649 0.716) 1.304 10.892 ( -0.059 1.434 1.298) 1.935 10.913 ( 1.652 1.047 0.682) 2.071 10.974 ( 0.135 1.606 -0.906) 1.849 11.096 ( -2.946 -5.069 4.514) 7.399 11.281 ( 0.146 -0.688 3.719) 3.785 11.295 ( 0.968 2.253 4.652) 5.259 11.368 ( -1.698 -2.763 -5.556) 6.433 11.485 ( -1.015 -2.153 -3.198) 3.986 11.539 ( -1.113 -1.659 -4.347) 4.784 11.890 ( 0.070 0.162 2.337) 2.344 12.179 ( -4.296 -6.958 -7.083) 10.818 12.235 ( 1.268 1.526 6.754) 7.040 12.473 ( 0.673 1.985 2.352) 3.151 12.523 ( 1.679 2.272 -2.834) 4.001 12.559 ( 0.007 -0.093 2.096) 2.098 12.683 ( 1.635 2.944 -2.613) 4.262 12.692 ( 0.791 1.355 -2.795) 3.206 22.295 ( -1.111 -1.994 1.106) 2.536 22.359 ( -0.080 0.100 -0.217) 0.252 22.382 ( 0.218 -0.890 -1.335) 1.619 22.395 ( -0.939 -0.636 -2.173) 2.451 22.479 ( 1.239 2.985 -1.152) 3.431 22.534 ( 1.214 1.178 -2.896) 3.354 22.648 ( 0.834 1.489 0.113) 1.710 22.666 ( 0.350 1.177 -0.280) 1.260 22.703 ( 1.208 2.715 -0.513) 3.015 22.731 ( 2.121 2.455 -0.782) 3.337 22.983 ( -1.154 -1.948 4.598) 5.125 23.079 ( -2.146 -3.288 5.384) 6.663 23.171 ( 0.624 0.765 6.516) 6.590 23.225 ( -0.080 0.063 9.105) 9.105 23.257 ( -0.834 -1.725 3.280) 3.799 23.338 ( 0.521 0.918 0.710) 1.272 23.385 ( -0.873 -1.446 -2.471) 2.993 23.426 ( -0.417 -0.634 -0.321) 0.824 23.481 ( 0.202 -0.316 -0.123) 0.395 23.507 ( -0.486 0.078 -0.811) 0.949 23.549 ( 0.593 0.555 0.670) 1.053 23.697 ( 3.162 5.723 -3.084) 7.229 23.912 ( -0.950 -1.920 -3.190) 3.842 23.981 ( -2.576 -4.297 -5.202) 7.222 ======================= Grid point 69 (15/20) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( -0.656 0.733 7.383) 7.448 1.358 ( 0.877 -2.464 4.925) 5.577 1.419 ( -2.997 3.536 5.779) 7.409 1.470 ( 0.252 2.438 2.618) 3.586 1.701 ( 2.610 -0.501 5.130) 5.777 1.782 ( 2.672 -8.804 4.065) 10.059 1.938 ( -4.543 3.229 -1.082) 5.678 1.973 ( 0.014 2.496 -2.250) 3.360 2.012 ( 0.099 1.451 3.703) 3.978 2.056 ( 1.849 1.059 -0.780) 2.269 2.078 ( -1.194 -0.945 -0.924) 1.781 2.163 ( -1.480 -1.423 -1.072) 2.316 2.201 ( 1.173 2.179 5.559) 6.085 2.241 ( -0.377 -1.850 -0.164) 1.895 2.296 ( 0.438 -1.057 0.280) 1.178 2.353 ( 0.407 -2.159 2.022) 2.986 2.380 ( 1.103 1.131 3.927) 4.233 2.460 ( 3.349 -4.253 -0.323) 5.423 2.502 ( 0.370 -0.124 -5.474) 5.488 2.590 ( -2.138 3.325 1.594) 4.262 2.619 ( -2.180 0.899 -4.290) 4.895 2.676 ( 0.581 -1.480 1.007) 1.882 2.708 ( -0.261 8.311 8.913) 12.190 2.829 ( 0.342 -3.619 7.528) 8.360 2.882 ( 0.273 -2.419 10.847) 11.117 2.951 ( -1.715 3.329 13.223) 13.743 3.044 ( -5.225 0.730 8.245) 9.789 3.115 ( 1.824 3.343 4.104) 5.599 3.158 ( -0.756 -2.056 5.571) 5.987 3.213 ( 2.502 -3.811 5.499) 7.143 3.226 ( 2.040 -1.077 1.946) 3.018 3.373 ( 2.670 1.543 5.725) 6.502 3.428 ( -0.840 -3.097 0.235) 3.217 3.514 ( -0.896 1.355 0.735) 1.783 3.595 ( -2.662 0.940 -2.447) 3.736 3.602 ( -2.354 1.393 1.548) 3.143 3.647 ( 2.537 -0.567 -3.015) 3.981 3.659 ( 2.651 -0.365 -3.351) 4.288 3.709 ( 1.008 -2.382 -2.263) 3.437 3.749 ( 0.987 -3.156 -7.537) 8.231 3.843 ( -1.688 4.655 4.960) 7.009 3.886 ( -2.321 1.629 5.024) 5.769 3.991 ( 3.607 -4.853 2.346) 6.486 4.123 ( -3.199 1.267 -5.623) 6.592 4.156 ( 1.469 0.651 -6.961) 7.145 4.201 ( -2.447 3.707 -5.794) 7.301 4.260 ( 1.749 3.564 -6.718) 7.803 4.290 ( -2.165 0.433 -4.680) 5.175 4.333 ( 0.310 -1.141 -0.051) 1.183 4.421 ( 0.659 -0.736 0.018) 0.988 4.464 ( -1.967 -0.918 -3.149) 3.825 4.525 ( -2.635 0.492 4.564) 5.293 4.575 ( 0.998 0.919 -0.030) 1.357 4.618 ( 1.517 -1.474 -2.445) 3.232 4.679 ( 2.879 1.283 -3.027) 4.370 4.745 ( -0.808 -1.568 -3.898) 4.278 4.772 ( 2.109 0.947 -4.646) 5.189 4.795 ( -1.690 -2.069 -4.417) 5.162 4.926 ( -0.759 -0.353 -4.403) 4.481 4.993 ( 1.800 -1.894 -7.230) 7.688 5.389 ( 0.010 -0.074 3.204) 3.204 5.504 ( -2.536 3.213 0.593) 4.136 5.550 ( 0.625 -0.727 0.488) 1.075 5.578 ( 0.216 0.642 -1.294) 1.461 5.596 ( 0.352 -0.285 -1.775) 1.832 5.632 ( 0.711 -1.787 -3.964) 4.406 5.918 ( 0.148 -0.624 5.288) 5.327 5.939 ( -0.353 1.139 4.000) 4.174 5.980 ( 0.651 -0.642 3.940) 4.045 6.020 ( -0.947 1.826 2.275) 3.067 6.030 ( -0.857 0.197 1.158) 1.454 6.085 ( 1.160 -1.517 0.520) 1.979 9.246 ( 0.691 -1.196 0.805) 1.599 9.313 ( 0.055 -0.184 -1.232) 1.247 9.361 ( -0.332 0.500 4.037) 4.081 9.383 ( 0.267 -0.357 5.438) 5.456 9.704 ( -2.354 3.695 -0.637) 4.427 9.778 ( 3.379 1.567 1.538) 4.030 9.800 ( -2.191 -3.332 1.191) 4.162 9.895 ( -2.348 1.092 3.241) 4.149 9.956 ( 3.198 -0.645 -1.815) 3.733 10.018 ( 1.198 -3.833 -3.275) 5.182 10.329 ( -1.368 2.242 -3.203) 4.142 10.367 ( 0.285 -0.367 -4.215) 4.241 10.887 ( -1.464 2.198 1.578) 3.076 10.918 ( -1.804 3.052 1.054) 3.699 10.954 ( 1.046 -1.042 1.465) 2.080 10.990 ( -0.916 -1.352 1.569) 2.265 11.008 ( 2.441 -1.365 2.681) 3.874 11.255 ( 0.840 -2.031 -0.019) 2.197 11.338 ( -0.181 0.418 -3.151) 3.184 11.351 ( -1.067 2.250 4.792) 5.401 11.437 ( 1.170 -2.493 3.768) 4.667 11.508 ( 0.403 -0.467 -6.138) 6.169 11.939 ( -1.431 2.475 -4.095) 4.994 12.059 ( 2.250 -3.828 -6.968) 8.263 12.258 ( -0.288 0.392 6.677) 6.695 12.505 ( -0.645 1.597 4.828) 5.126 12.531 ( -0.836 1.047 -2.410) 2.757 12.568 ( 0.846 -1.529 -0.056) 1.748 12.711 ( -0.302 0.336 -2.838) 2.874 12.712 ( -0.119 0.431 -2.908) 2.942 22.272 ( 0.732 -1.304 1.215) 1.927 22.362 ( -0.132 0.713 -0.190) 0.750 22.372 ( -0.378 -0.490 -2.135) 2.222 22.383 ( 0.782 -0.665 -1.631) 1.927 22.520 ( -1.372 2.830 -2.254) 3.870 22.544 ( -1.252 1.658 -2.937) 3.598 22.668 ( 0.104 -0.249 1.061) 1.095 22.690 ( 0.786 -1.165 0.918) 1.678 22.730 ( 0.746 0.102 1.610) 1.778 22.755 ( -1.152 0.350 -0.237) 1.227 22.988 ( 0.205 -0.541 2.223) 2.297 23.008 ( 0.721 -0.733 2.986) 3.159 23.187 ( -0.638 0.885 5.193) 5.306 23.224 ( 0.972 -0.915 5.023) 5.198 23.230 ( -0.321 -0.180 9.724) 9.731 23.352 ( -0.220 0.338 -0.408) 0.574 23.366 ( 0.268 -0.378 -1.444) 1.517 23.418 ( 0.092 -0.132 0.857) 0.872 23.484 ( -0.546 0.619 -0.858) 1.190 23.503 ( 0.429 -0.358 -1.011) 1.155 23.558 ( -0.131 0.092 1.107) 1.119 23.805 ( -1.246 2.739 -6.224) 6.913 23.859 ( -0.562 0.124 -0.314) 0.655 23.918 ( 1.996 -3.140 -5.200) 6.394 ======================= Grid point 93 (16/20) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 0.000 0.000 -17.353) 17.353 1.429 ( 0.000 0.000 -17.353) 17.353 1.429 ( 0.000 0.000 17.353) 17.353 1.429 ( 0.000 0.000 17.353) 17.353 1.959 ( 0.000 0.000 -3.760) 3.760 1.959 ( 0.000 0.000 -3.760) 3.760 1.959 ( 0.000 0.000 3.760) 3.760 1.959 ( 0.000 -0.000 3.760) 3.760 2.184 ( -0.000 0.000 -3.469) 3.469 2.184 ( -0.000 0.000 -3.469) 3.469 2.184 ( 0.000 -0.000 3.469) 3.469 2.184 ( 0.000 -0.000 3.469) 3.469 2.253 ( 0.000 0.000 -2.592) 2.592 2.253 ( 0.000 0.000 2.592) 2.592 2.465 ( 0.000 0.000 -0.653) 0.653 2.465 ( -0.000 -0.000 -0.653) 0.653 2.465 ( 0.000 0.000 0.653) 0.653 2.465 ( 0.000 0.000 0.653) 0.653 2.483 ( -0.000 0.000 -3.599) 3.599 2.483 ( -0.000 -0.000 3.599) 3.599 2.631 ( 0.000 0.000 -5.875) 5.875 2.631 ( 0.000 0.000 5.875) 5.875 2.875 ( 0.000 -0.000 -7.765) 7.765 2.875 ( -0.000 -0.000 -7.765) 7.765 2.875 ( -0.000 0.000 7.765) 7.765 2.875 ( 0.000 0.000 7.765) 7.765 3.016 ( 0.000 0.000 -19.848) 19.848 3.016 ( 0.000 -0.000 19.848) 19.848 3.144 ( -0.000 0.000 -2.662) 2.662 3.144 ( -0.000 0.000 2.662) 2.662 3.294 ( 0.000 -0.000 -0.215) 0.215 3.294 ( 0.000 0.000 -0.215) 0.215 3.294 ( 0.000 0.000 0.215) 0.215 3.294 ( -0.000 0.000 0.215) 0.215 3.369 ( -0.000 0.000 -2.581) 2.581 3.369 ( -0.000 0.000 2.581) 2.581 3.794 ( -0.000 0.000 -0.739) 0.739 3.794 ( 0.000 0.000 -0.739) 0.739 3.794 ( 0.000 0.000 0.739) 0.739 3.794 ( 0.000 -0.000 0.739) 0.739 3.865 ( -0.000 0.000 -7.293) 7.293 3.865 ( 0.000 0.000 7.293) 7.293 4.059 ( 0.000 -0.000 -3.160) 3.160 4.059 ( 0.000 0.000 -3.160) 3.160 4.059 ( 0.000 -0.000 3.160) 3.160 4.059 ( 0.000 0.000 3.160) 3.160 4.243 ( 0.000 0.000 -4.832) 4.832 4.243 ( -0.000 0.000 4.832) 4.832 4.337 ( 0.000 0.000 -3.881) 3.881 4.337 ( -0.000 0.000 -3.881) 3.881 4.337 ( 0.000 0.000 3.881) 3.881 4.337 ( 0.000 -0.000 3.881) 3.881 4.398 ( 0.000 0.000 -4.169) 4.169 4.398 ( 0.000 0.000 4.169) 4.169 4.797 ( -0.000 -0.000 -5.495) 5.495 4.797 ( 0.000 -0.000 -5.495) 5.495 4.797 ( 0.000 -0.000 5.495) 5.495 4.797 ( -0.000 -0.000 5.495) 5.495 5.205 ( 0.000 -0.000 -3.972) 3.972 5.205 ( 0.000 0.000 3.972) 3.972 5.474 ( -0.000 -0.000 -7.511) 7.511 5.474 ( 0.000 0.000 7.511) 7.511 5.613 ( 0.000 -0.000 -2.980) 2.980 5.613 ( -0.000 0.000 -2.980) 2.980 5.613 ( -0.000 0.000 2.980) 2.980 5.613 ( 0.000 0.000 2.980) 2.980 5.924 ( -0.000 0.000 -1.740) 1.740 5.924 ( 0.000 0.000 1.740) 1.740 6.011 ( 0.000 0.000 -1.695) 1.695 6.011 ( -0.000 0.000 -1.695) 1.695 6.011 ( 0.000 0.000 1.695) 1.695 6.011 ( 0.000 0.000 1.695) 1.695 9.341 ( -0.000 0.000 -1.351) 1.351 9.341 ( -0.000 0.000 -1.351) 1.351 9.341 ( 0.000 0.000 1.351) 1.351 9.341 ( -0.000 0.000 1.351) 1.351 9.841 ( -0.000 0.000 -11.305) 11.305 9.841 ( 0.000 0.000 11.305) 11.305 10.000 ( 0.000 0.000 -4.793) 4.793 10.000 ( -0.000 0.000 -4.793) 4.793 10.000 ( 0.000 0.000 4.793) 4.793 10.000 ( 0.000 0.000 4.793) 4.793 10.086 ( -0.000 -0.000 -2.748) 2.748 10.086 ( -0.000 0.000 2.748) 2.748 10.887 ( 0.000 -0.000 -1.614) 1.614 10.887 ( 0.000 0.000 -1.614) 1.614 10.887 ( 0.000 -0.000 1.614) 1.614 10.887 ( -0.000 -0.000 1.614) 1.614 11.351 ( 0.000 0.000 -6.561) 6.561 11.351 ( 0.000 -0.000 -6.561) 6.561 11.351 ( 0.000 0.000 6.561) 6.561 11.351 ( 0.000 0.000 6.561) 6.561 11.414 ( 0.000 0.000 -4.960) 4.960 11.414 ( 0.000 0.000 4.960) 4.960 12.313 ( 0.000 0.000 -5.960) 5.960 12.313 ( 0.000 0.000 -5.960) 5.960 12.313 ( 0.000 0.000 5.960) 5.960 12.313 ( 0.000 0.000 5.960) 5.960 12.426 ( 0.000 0.000 -3.653) 3.653 12.426 ( 0.000 0.000 3.653) 3.653 12.583 ( 0.000 0.000 -3.742) 3.742 12.583 ( 0.000 0.000 3.742) 3.742 22.389 ( -0.000 -0.000 -0.857) 0.857 22.389 ( 0.000 -0.000 -0.857) 0.857 22.389 ( 0.000 -0.000 0.857) 0.857 22.389 ( 0.000 0.000 0.857) 0.857 22.421 ( 0.000 0.000 -1.447) 1.447 22.421 ( 0.000 -0.000 1.447) 1.447 22.590 ( 0.000 0.000 -1.432) 1.432 22.590 ( 0.000 0.000 -1.432) 1.432 22.590 ( 0.000 -0.000 1.432) 1.432 22.590 ( 0.000 0.000 1.432) 1.432 23.292 ( 0.000 0.000 -2.916) 2.916 23.292 ( 0.000 0.000 -2.916) 2.916 23.292 ( 0.000 -0.000 2.916) 2.916 23.292 ( 0.000 -0.000 2.916) 2.916 23.311 ( 0.000 0.000 -9.545) 9.545 23.311 ( -0.000 0.000 9.545) 9.545 23.339 ( 0.000 0.000 -4.359) 4.359 23.339 ( 0.000 0.000 4.359) 4.359 23.506 ( 0.000 0.000 -1.246) 1.246 23.506 ( -0.000 0.000 -1.246) 1.246 23.506 ( 0.000 0.000 1.246) 1.246 23.506 ( 0.000 0.000 1.246) 1.246 23.985 ( -0.000 0.000 -4.523) 4.523 23.985 ( -0.000 -0.000 4.523) 4.523 ======================= Grid point 95 (17/20) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( -0.763 -0.116 -14.418) 14.439 1.412 ( -0.763 -0.116 14.418) 14.439 1.449 ( 1.578 0.589 -14.238) 14.337 1.449 ( 1.578 0.589 14.238) 14.337 1.896 ( -4.133 -2.055 -0.663) 4.663 1.896 ( -4.133 -2.055 0.663) 4.663 1.940 ( -0.944 -1.225 -1.732) 2.322 1.940 ( -0.944 -1.225 1.732) 2.322 2.139 ( -1.826 -3.236 -1.987) 4.214 2.139 ( -1.826 -3.236 1.987) 4.214 2.174 ( -3.471 2.283 -3.240) 5.269 2.174 ( -3.471 2.283 3.240) 5.269 2.292 ( 1.413 -0.211 -2.701) 3.056 2.292 ( 1.413 -0.211 2.701) 3.056 2.381 ( -2.106 -2.409 -1.188) 3.414 2.381 ( -2.106 -2.409 1.188) 3.414 2.443 ( -2.408 -1.975 -2.219) 3.824 2.443 ( -2.408 -1.975 2.219) 3.824 2.499 ( 0.488 1.190 -2.815) 3.095 2.499 ( 0.488 1.190 2.815) 3.095 2.655 ( 2.048 1.072 -1.792) 2.925 2.655 ( 2.048 1.072 1.792) 2.925 2.867 ( 0.277 0.682 -6.347) 6.389 2.867 ( 0.277 0.682 6.347) 6.389 2.922 ( 1.658 0.609 -7.866) 8.062 2.922 ( 1.658 0.609 7.866) 8.062 3.099 ( 2.929 1.480 -12.633) 13.052 3.099 ( 2.929 1.480 12.633) 13.052 3.147 ( 2.956 1.706 -6.370) 7.227 3.147 ( 2.956 1.706 6.370) 7.227 3.246 ( 1.341 1.858 -4.194) 4.779 3.246 ( 1.341 1.858 4.194) 4.779 3.370 ( 5.669 2.452 -0.725) 6.219 3.370 ( 5.669 2.452 0.725) 6.219 3.541 ( 5.477 3.240 -3.254) 7.147 3.541 ( 5.477 3.240 3.254) 7.147 3.709 ( -2.447 -2.052 -2.860) 4.287 3.709 ( -2.447 -2.052 2.860) 4.287 3.764 ( -2.378 -0.553 -1.535) 2.884 3.764 ( -2.378 -0.553 1.535) 2.884 3.891 ( -0.782 -0.740 -5.378) 5.485 3.891 ( -0.782 -0.740 5.378) 5.485 4.048 ( -0.499 -0.219 -2.901) 2.952 4.048 ( -0.499 -0.219 2.901) 2.952 4.062 ( 1.111 0.516 -1.230) 1.736 4.062 ( 1.111 0.516 1.230) 1.736 4.214 ( -4.355 -2.040 -1.941) 5.186 4.214 ( -4.355 -2.040 1.941) 5.186 4.325 ( 2.639 -0.365 -2.868) 3.914 4.325 ( 2.639 -0.365 2.868) 3.914 4.384 ( 3.334 4.099 -4.067) 6.668 4.384 ( 3.334 4.099 4.067) 6.668 4.473 ( 4.271 1.826 -2.876) 5.463 4.473 ( 4.271 1.826 2.876) 5.463 4.745 ( -3.553 -2.111 -4.102) 5.823 4.745 ( -3.553 -2.111 4.102) 5.823 4.771 ( -1.870 -1.025 -4.986) 5.423 4.771 ( -1.870 -1.025 4.986) 5.423 5.200 ( -3.185 -1.858 -6.919) 7.840 5.200 ( -3.185 -1.858 6.919) 7.840 5.391 ( -2.814 -1.573 -2.814) 4.279 5.391 ( -2.814 -1.573 2.814) 4.279 5.599 ( -1.016 -0.566 -2.472) 2.732 5.599 ( -1.016 -0.566 2.472) 2.732 5.616 ( -0.187 -0.157 -2.850) 2.860 5.616 ( -0.187 -0.157 2.850) 2.860 5.952 ( 1.775 0.944 -2.656) 3.331 5.952 ( 1.775 0.944 2.656) 3.331 6.011 ( -0.219 0.089 -0.604) 0.648 6.011 ( -0.219 0.089 0.604) 0.648 6.035 ( 1.652 0.816 -0.496) 1.908 6.035 ( 1.652 0.816 0.496) 1.908 9.328 ( -0.962 -0.497 -1.246) 1.651 9.328 ( -0.962 -0.497 1.246) 1.651 9.362 ( 1.440 0.772 -1.380) 2.139 9.362 ( 1.440 0.772 1.380) 2.139 9.790 ( -2.813 -1.671 -7.450) 8.137 9.790 ( -2.813 -1.671 7.450) 8.137 9.951 ( -2.489 -1.164 -4.991) 5.697 9.951 ( -2.489 -1.164 4.991) 5.697 9.995 ( -0.419 -0.480 -5.243) 5.282 9.995 ( -0.419 -0.480 5.243) 5.282 10.180 ( 4.946 2.868 -2.625) 6.291 10.180 ( 4.946 2.868 2.625) 6.291 10.885 ( -0.166 0.067 -1.162) 1.176 10.885 ( -0.166 0.067 1.162) 1.176 10.909 ( 1.840 0.889 -1.791) 2.717 10.909 ( 1.840 0.889 1.791) 2.717 11.301 ( -3.930 -2.183 -5.986) 7.487 11.301 ( -3.930 -2.183 5.986) 7.487 11.376 ( 1.494 0.613 -5.840) 6.060 11.376 ( 1.494 0.613 5.840) 6.060 11.399 ( -0.383 -0.043 -4.110) 4.128 11.399 ( -0.383 -0.043 4.110) 4.128 12.154 ( -7.949 -4.596 -8.103) 12.246 12.154 ( -7.949 -4.596 8.103) 12.246 12.341 ( 1.882 1.089 -6.118) 6.493 12.341 ( 1.882 1.089 6.118) 6.493 12.524 ( 3.552 2.055 -2.340) 4.724 12.524 ( 3.552 2.055 2.340) 4.724 12.614 ( 2.078 1.197 -1.943) 3.086 12.614 ( 2.078 1.197 1.943) 3.086 22.365 ( -1.500 -0.598 -1.108) 1.958 22.365 ( -1.500 -0.598 1.108) 1.958 22.374 ( -0.486 -0.597 -0.833) 1.134 22.374 ( -0.486 -0.597 0.833) 1.134 22.452 ( 1.315 0.827 -1.653) 2.268 22.452 ( 1.315 0.827 1.653) 2.268 22.623 ( 2.385 1.066 -0.526) 2.665 22.623 ( 2.385 1.066 0.526) 2.665 22.635 ( 3.216 2.152 -0.675) 3.928 22.635 ( 3.216 2.152 0.675) 3.928 23.188 ( -5.122 -2.965 -4.284) 7.306 23.188 ( -5.122 -2.965 4.284) 7.306 23.280 ( -0.758 -0.448 -2.954) 3.083 23.280 ( -0.758 -0.448 2.954) 3.083 23.339 ( 0.452 0.295 -0.805) 0.970 23.339 ( 0.452 0.295 0.805) 0.970 23.369 ( 1.309 0.737 -3.419) 3.734 23.369 ( 1.309 0.737 3.419) 3.734 23.500 ( -0.468 -0.268 -0.592) 0.801 23.500 ( -0.468 -0.268 0.592) 0.801 23.544 ( 2.719 1.568 -2.076) 3.763 23.544 ( 2.719 1.568 2.076) 3.763 23.952 ( -2.360 -1.362 -3.568) 4.489 23.952 ( -2.360 -1.362 3.568) 4.489 ======================= Grid point 97 (18/20) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 0.562 1.488 -6.404) 6.599 1.423 ( 0.562 1.488 6.404) 6.599 1.486 ( 1.539 -0.239 -6.249) 6.440 1.486 ( 1.539 -0.239 6.249) 6.440 1.796 ( -2.822 -2.007 -1.499) 3.773 1.796 ( -2.822 -2.007 1.499) 3.773 1.921 ( 0.297 -0.506 -0.397) 0.708 1.921 ( 0.297 -0.506 0.397) 0.708 2.059 ( -2.704 -2.030 -1.100) 3.555 2.059 ( -2.704 -2.030 1.100) 3.555 2.133 ( -2.661 2.429 -1.193) 3.795 2.133 ( -2.661 2.429 1.193) 3.795 2.258 ( -1.409 -0.022 -4.058) 4.296 2.258 ( -1.409 -0.022 4.058) 4.296 2.375 ( 0.423 -3.450 -1.026) 3.624 2.375 ( 0.423 -3.450 1.026) 3.624 2.421 ( 2.859 -0.100 -1.961) 3.468 2.421 ( 2.859 -0.100 1.961) 3.468 2.504 ( -0.360 0.222 -2.851) 2.882 2.504 ( -0.360 0.222 2.851) 2.882 2.623 ( -4.133 -0.784 -2.470) 4.878 2.623 ( -4.133 -0.784 2.470) 4.878 2.881 ( 0.450 -0.074 -5.705) 5.723 2.881 ( 0.450 -0.074 5.705) 5.723 3.007 ( 3.761 2.825 -2.760) 5.454 3.007 ( 3.761 2.825 2.760) 5.454 3.141 ( 0.851 -0.500 -2.475) 2.664 3.141 ( 0.851 -0.500 2.475) 2.664 3.273 ( 4.055 2.792 -11.200) 12.235 3.273 ( 4.055 2.792 11.200) 12.235 3.342 ( 4.741 5.421 -8.219) 10.928 3.342 ( 4.741 5.421 8.219) 10.928 3.513 ( 3.019 -0.919 -4.178) 5.236 3.513 ( 3.019 -0.919 4.178) 5.236 3.552 ( -0.299 -0.196 -4.305) 4.320 3.552 ( -0.299 -0.196 4.305) 4.320 3.643 ( -1.702 -2.834 -4.259) 5.392 3.643 ( -1.702 -2.834 4.259) 5.392 3.699 ( -5.108 -0.211 -3.768) 6.351 3.699 ( -5.108 -0.211 3.768) 6.351 3.879 ( 0.475 -0.206 -3.610) 3.647 3.879 ( 0.475 -0.206 3.610) 3.647 4.045 ( 0.084 -0.407 -2.746) 2.778 4.045 ( 0.084 -0.407 2.747) 2.778 4.091 ( 0.258 0.113 -1.196) 1.228 4.091 ( 0.258 0.113 1.196) 1.228 4.127 ( -1.205 -0.370 -1.283) 1.799 4.127 ( -1.205 -0.370 1.283) 1.799 4.381 ( 2.552 0.416 -2.108) 3.336 4.381 ( 2.552 0.416 2.108) 3.336 4.519 ( 3.066 6.495 -5.786) 9.223 4.519 ( 3.066 6.495 5.786) 9.223 4.580 ( 5.044 -0.582 -3.195) 5.999 4.580 ( 5.044 -0.582 3.195) 5.999 4.651 ( -2.376 -1.926 -1.698) 3.499 4.651 ( -2.376 -1.926 1.698) 3.499 4.725 ( -1.489 -0.361 -3.301) 3.639 4.725 ( -1.489 -0.361 3.301) 3.639 4.992 ( -9.266 -5.337 -4.848) 11.741 4.992 ( -9.266 -5.337 4.848) 11.741 5.426 ( 2.639 1.733 -1.498) 3.494 5.426 ( 2.639 1.733 1.498) 3.494 5.571 ( -0.969 -0.811 -1.099) 1.675 5.571 ( -0.969 -0.811 1.099) 1.675 5.600 ( -0.726 -0.353 -2.059) 2.212 5.600 ( -0.726 -0.353 2.059) 2.212 5.988 ( 1.010 -0.002 -1.321) 1.663 5.988 ( 1.010 -0.002 1.321) 1.663 6.005 ( -0.472 0.423 -0.972) 1.161 6.005 ( -0.472 0.423 0.972) 1.161 6.072 ( 1.023 0.481 -2.569) 2.807 6.072 ( 1.023 0.481 2.569) 2.807 9.305 ( -0.680 -0.292 -1.059) 1.292 9.305 ( -0.680 -0.292 1.059) 1.292 9.395 ( 0.929 0.426 -1.567) 1.871 9.395 ( 0.929 0.426 1.567) 1.871 9.735 ( -1.191 -0.799 -4.991) 5.193 9.735 ( -1.191 -0.799 4.991) 5.193 9.905 ( -1.162 -0.260 -3.114) 3.334 9.905 ( -1.162 -0.260 3.114) 3.334 9.978 ( -0.401 -0.527 -4.234) 4.285 9.978 ( -0.401 -0.527 4.234) 4.285 10.277 ( 2.203 1.269 -2.321) 3.442 10.277 ( 2.203 1.269 2.321) 3.442 10.885 ( -0.052 0.250 -0.660) 0.708 10.885 ( -0.052 0.250 0.660) 0.708 10.972 ( 2.823 1.237 -1.411) 3.390 10.972 ( 2.823 1.237 1.411) 3.390 11.187 ( -4.043 -2.135 -6.892) 8.271 11.187 ( -4.043 -2.135 6.892) 8.271 11.373 ( -0.274 -0.339 -2.695) 2.730 11.373 ( -0.274 -0.339 2.695) 2.730 11.442 ( 1.861 1.190 -3.463) 4.108 11.442 ( 1.861 1.190 3.463) 4.108 11.986 ( -4.239 -2.465 -6.797) 8.381 11.986 ( -4.239 -2.465 6.797) 8.381 12.384 ( 1.073 0.623 -6.268) 6.389 12.384 ( 1.073 0.623 6.268) 6.389 12.580 ( 1.029 0.605 -3.043) 3.269 12.580 ( 1.029 0.605 3.043) 3.269 12.658 ( 1.030 0.587 -0.597) 1.327 12.658 ( 1.030 0.587 0.597) 1.327 22.338 ( -0.668 -0.210 -1.838) 1.966 22.338 ( -0.668 -0.210 1.838) 1.966 22.363 ( -0.151 -0.322 -1.104) 1.160 22.363 ( -0.151 -0.322 1.104) 1.160 22.471 ( 0.249 0.238 -0.813) 0.883 22.471 ( 0.249 0.238 0.813) 0.883 22.670 ( 1.179 0.471 -0.575) 1.394 22.670 ( 1.179 0.471 0.575) 1.394 22.742 ( 3.846 2.428 -1.558) 4.808 22.742 ( 3.846 2.428 1.558) 4.808 23.059 ( -4.125 -2.428 -3.285) 5.806 23.059 ( -4.125 -2.428 3.285) 5.806 23.263 ( -0.406 -0.238 -2.123) 2.175 23.263 ( -0.406 -0.238 2.123) 2.175 23.348 ( 0.203 0.158 -0.315) 0.407 23.348 ( 0.203 0.158 0.315) 0.407 23.390 ( 0.431 0.226 -3.877) 3.907 23.390 ( 0.431 0.226 3.877) 3.907 23.488 ( -0.328 -0.187 -0.984) 1.054 23.488 ( -0.328 -0.187 0.984) 1.054 23.615 ( 2.095 1.206 -5.493) 6.002 23.615 ( 2.095 1.206 5.493) 6.002 23.888 ( -1.945 -1.123 -1.685) 2.808 23.888 ( -1.945 -1.123 1.685) 2.808 ======================= Grid point 105 (19/20) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 0.785 -0.788 -6.366) 6.462 1.413 ( 0.785 -0.788 6.366) 6.462 1.468 ( 0.084 2.224 -6.748) 7.106 1.468 ( 0.084 2.224 6.748) 7.106 1.841 ( -1.683 -2.425 -1.819) 3.468 1.841 ( -1.683 -2.425 1.819) 3.468 1.919 ( -0.883 0.173 -3.284) 3.405 1.919 ( -0.883 0.173 3.284) 3.405 2.072 ( -1.293 -1.923 -0.116) 2.320 2.072 ( -1.293 -1.923 0.116) 2.320 2.166 ( 1.434 -8.231 -4.430) 9.457 2.166 ( 1.434 -8.231 4.430) 9.457 2.252 ( -0.694 2.549 -3.537) 4.415 2.252 ( -0.694 2.550 3.537) 4.415 2.340 ( -1.427 -1.090 -3.526) 3.957 2.340 ( -1.427 -1.090 3.526) 3.957 2.423 ( -4.441 0.623 -1.495) 4.727 2.423 ( -4.441 0.623 1.495) 4.727 2.505 ( 1.314 -0.743 -3.446) 3.762 2.505 ( 1.314 -0.743 3.446) 3.762 2.681 ( 0.191 -1.435 -2.622) 2.995 2.681 ( 0.191 -1.435 2.622) 2.995 2.872 ( 0.463 1.189 -6.216) 6.345 2.872 ( 0.463 1.189 6.216) 6.345 2.982 ( 2.792 4.004 -4.936) 6.942 2.982 ( 2.792 4.004 4.936) 6.942 3.122 ( -0.075 1.482 -5.097) 5.309 3.122 ( -0.075 1.482 5.097) 5.309 3.254 ( 3.211 5.946 -11.064) 12.964 3.254 ( 3.211 5.946 11.064) 12.964 3.285 ( 4.889 2.680 -10.002) 11.451 3.285 ( 4.889 2.680 10.002) 11.451 3.464 ( 0.380 4.860 -1.293) 5.044 3.464 ( 0.380 4.860 1.293) 5.044 3.587 ( 0.969 0.340 -2.795) 2.977 3.587 ( 0.969 0.340 2.795) 2.977 3.613 ( -4.295 -5.357 -5.074) 8.537 3.613 ( -4.295 -5.357 5.074) 8.537 3.757 ( -1.556 -4.642 -5.230) 7.164 3.757 ( -1.556 -4.642 5.230) 7.164 3.912 ( 2.494 5.131 -6.003) 8.281 3.912 ( 2.494 5.131 6.003) 8.281 4.043 ( -0.201 0.199 -2.770) 2.785 4.043 ( -0.201 0.199 2.770) 2.785 4.087 ( 0.265 1.081 -2.217) 2.481 4.087 ( 0.265 1.081 2.217) 2.481 4.155 ( -0.530 -2.149 -0.852) 2.372 4.155 ( -0.530 -2.149 0.852) 2.372 4.348 ( -0.414 2.598 -3.543) 4.413 4.348 ( -0.414 2.598 3.543) 4.413 4.452 ( 4.225 1.042 -0.746) 4.415 4.452 ( 4.225 1.042 0.746) 4.415 4.562 ( 1.431 5.341 -3.668) 6.635 4.562 ( 1.431 5.341 3.668) 6.635 4.674 ( -2.215 -3.071 -2.313) 4.437 4.674 ( -2.215 -3.071 2.313) 4.437 4.742 ( -0.487 -1.420 -3.477) 3.787 4.742 ( -0.487 -1.420 3.477) 3.787 5.059 ( -5.913 -10.217 -6.283) 13.373 5.059 ( -5.913 -10.217 6.283) 13.373 5.411 ( 2.150 3.356 -1.806) 4.375 5.411 ( 2.150 3.356 1.806) 4.375 5.577 ( -0.866 -1.149 -1.806) 2.309 5.577 ( -0.866 -1.149 1.806) 2.309 5.604 ( -0.586 -1.063 -2.315) 2.614 5.604 ( -0.586 -1.063 2.315) 2.614 5.979 ( 0.464 1.355 -2.679) 3.038 5.979 ( 0.464 1.355 2.679) 3.038 6.026 ( 0.986 0.249 -3.340) 3.491 6.026 ( 0.986 0.249 3.340) 3.491 6.048 ( -0.074 0.779 -1.359) 1.569 6.048 ( -0.074 0.779 1.359) 1.569 9.297 ( -0.944 -1.794 -1.673) 2.628 9.297 ( -0.944 -1.794 1.673) 2.628 9.401 ( 1.167 2.196 -1.663) 2.992 9.401 ( 1.167 2.196 1.663) 2.992 9.747 ( -1.091 -1.648 -5.313) 5.669 9.747 ( -1.091 -1.648 5.313) 5.669 9.910 ( -0.684 -2.081 -0.596) 2.271 9.910 ( -0.684 -2.081 0.596) 2.271 9.979 ( -0.806 -0.741 -3.006) 3.199 9.979 ( -0.806 -0.741 3.006) 3.199 10.261 ( 1.981 3.431 -1.771) 4.339 10.261 ( 1.981 3.431 1.771) 4.339 10.899 ( 1.247 1.172 -0.875) 1.922 10.899 ( 1.247 1.172 0.875) 1.922 10.943 ( 0.661 2.289 -1.853) 3.018 10.943 ( 0.661 2.289 1.853) 3.018 11.213 ( -2.823 -5.230 -6.244) 8.621 11.213 ( -2.823 -5.230 6.244) 8.621 11.386 ( -0.409 -0.031 -4.357) 4.376 11.386 ( -0.409 -0.031 4.357) 4.376 11.419 ( 1.536 2.128 -6.199) 6.731 11.419 ( 1.536 2.128 6.199) 6.731 12.015 ( -3.767 -6.492 -7.630) 10.703 12.015 ( -3.767 -6.492 7.630) 10.703 12.381 ( 1.138 1.964 -6.473) 6.859 12.381 ( 1.138 1.964 6.473) 6.859 12.571 ( 0.958 1.637 -2.058) 2.799 12.571 ( 0.958 1.637 2.058) 2.799 12.649 ( 0.861 1.508 -0.256) 1.755 12.649 ( 0.861 1.508 0.256) 1.755 22.331 ( -0.832 -1.638 -2.165) 2.839 22.331 ( -0.832 -1.638 2.165) 2.839 22.369 ( -0.224 -0.086 -0.791) 0.827 22.369 ( -0.224 -0.086 0.791) 0.827 22.485 ( 1.008 1.549 -1.488) 2.373 22.485 ( 1.008 1.549 1.488) 2.373 22.659 ( 0.995 2.343 -0.506) 2.595 22.659 ( 0.995 2.343 0.506) 2.595 22.706 ( 2.274 3.366 -1.038) 4.193 22.706 ( 2.274 3.366 1.038) 4.193 23.091 ( -2.983 -5.093 -4.110) 7.192 23.091 ( -2.983 -5.093 4.110) 7.192 23.265 ( -0.431 -0.739 -2.157) 2.320 23.265 ( -0.431 -0.739 2.157) 2.320 23.348 ( 0.296 0.424 -0.442) 0.680 23.348 ( 0.296 0.424 0.442) 0.680 23.388 ( 0.427 0.790 -3.685) 3.792 23.388 ( 0.427 0.790 3.685) 3.792 23.490 ( -0.319 -0.558 -0.703) 0.952 23.490 ( -0.319 -0.558 0.703) 0.952 23.600 ( 1.688 2.932 -4.618) 5.725 23.600 ( 1.688 2.932 4.618) 5.725 23.902 ( -1.564 -2.708 -1.899) 3.659 23.902 ( -1.564 -2.708 1.899) 3.659 ======================= Grid point 107 (20/20) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 0.599 -1.856 -1.446) 2.428 1.403 ( 0.599 -1.856 1.446) 2.428 1.505 ( -0.308 1.236 -0.809) 1.510 1.505 ( -0.308 1.236 0.809) 1.510 1.803 ( -0.509 1.870 -4.533) 4.930 1.803 ( -0.509 1.870 4.533) 4.930 1.931 ( 0.199 -0.048 -2.497) 2.506 1.931 ( 0.199 -0.048 2.497) 2.506 2.040 ( 0.326 0.786 -0.483) 0.978 2.040 ( 0.326 0.786 0.483) 0.978 2.088 ( -0.691 -3.542 -3.300) 4.890 2.088 ( -0.691 -3.542 3.300) 4.891 2.271 ( -1.819 2.263 -0.558) 2.956 2.271 ( -1.819 2.263 0.558) 2.956 2.354 ( -0.291 -3.337 -3.721) 5.007 2.354 ( -0.291 -3.337 3.721) 5.007 2.383 ( 6.078 -0.741 -2.320) 6.548 2.383 ( 6.078 -0.741 2.321) 6.548 2.504 ( -1.125 0.464 -5.207) 5.348 2.504 ( -1.125 0.464 5.207) 5.348 2.643 ( -1.568 1.517 -1.853) 2.863 2.643 ( -1.568 1.517 1.853) 2.863 2.894 ( -0.101 0.711 -3.657) 3.726 2.894 ( -0.101 0.711 3.657) 3.726 3.041 ( -0.663 -0.229 -4.782) 4.833 3.041 ( -0.663 -0.229 4.782) 4.833 3.137 ( 0.400 0.530 -2.634) 2.717 3.137 ( 0.400 0.530 2.634) 2.717 3.329 ( -1.966 3.145 -6.596) 7.568 3.329 ( -1.966 3.145 6.596) 7.568 3.430 ( -6.751 -4.479 -6.680) 10.500 3.430 ( -6.751 -4.479 6.680) 10.500 3.451 ( 7.185 1.710 -8.070) 10.939 3.451 ( 7.185 1.710 8.070) 10.939 3.531 ( 1.944 0.478 -5.687) 6.029 3.531 ( 1.944 0.478 5.687) 6.029 3.603 ( -0.903 0.364 -2.407) 2.596 3.603 ( -0.904 0.364 2.407) 2.596 3.660 ( 1.583 -3.840 -0.720) 4.215 3.660 ( 1.583 -3.840 0.720) 4.215 3.974 ( -2.775 4.717 -3.735) 6.625 3.974 ( -2.775 4.717 3.735) 6.625 4.050 ( 0.022 0.291 -2.558) 2.575 4.050 ( 0.022 0.291 2.558) 2.575 4.074 ( 0.497 -0.369 -5.245) 5.281 4.074 ( 0.497 -0.369 5.245) 5.281 4.163 ( -1.760 2.712 -3.961) 5.113 4.163 ( -1.760 2.712 3.961) 5.113 4.390 ( 0.349 1.302 -3.109) 3.388 4.390 ( 0.349 1.302 3.109) 3.388 4.493 ( 0.055 -5.363 -5.612) 7.762 4.493 ( 0.055 -5.363 5.612) 7.762 4.578 ( 2.323 -1.085 -3.595) 4.415 4.578 ( 2.323 -1.085 3.595) 4.415 4.674 ( -0.598 1.858 -4.864) 5.241 4.674 ( -0.598 1.858 4.864) 5.241 4.731 ( -0.712 0.740 -2.743) 2.929 4.731 ( -0.712 0.740 2.743) 2.929 4.891 ( 1.321 -2.405 -1.749) 3.254 4.891 ( 1.321 -2.405 1.749) 3.254 5.472 ( -1.316 1.842 -3.703) 4.340 5.472 ( -1.316 1.842 3.703) 4.340 5.556 ( 0.575 -0.260 -0.469) 0.786 5.556 ( 0.575 -0.260 0.469) 0.786 5.584 ( 0.411 -1.024 -0.545) 1.230 5.584 ( 0.411 -1.024 0.545) 1.230 5.998 ( -0.232 0.929 -0.085) 0.961 5.998 ( -0.232 0.929 0.085) 0.961 6.021 ( -0.755 0.525 -1.095) 1.430 6.021 ( -0.755 0.525 1.095) 1.430 6.061 ( 0.767 -1.077 -2.111) 2.491 6.061 ( 0.767 -1.077 2.111) 2.491 9.274 ( 0.741 -1.350 -1.781) 2.355 9.274 ( 0.741 -1.350 1.781) 2.355 9.429 ( -0.819 1.499 -1.316) 2.157 9.429 ( -0.819 1.499 1.316) 2.157 9.727 ( 0.103 -0.050 -3.141) 3.143 9.727 ( 0.103 -0.050 3.141) 3.143 9.888 ( 0.212 -0.787 -4.163) 4.242 9.888 ( 0.212 -0.787 4.163) 4.242 9.967 ( 0.403 -0.416 -1.909) 1.995 9.967 ( 0.403 -0.416 1.909) 1.995 10.301 ( -0.359 0.631 -1.141) 1.353 10.301 ( -0.359 0.631 1.141) 1.353 10.921 ( -1.924 2.693 -0.972) 3.449 10.921 ( -1.924 2.693 0.972) 3.449 10.983 ( 0.959 -0.749 -1.052) 1.609 10.983 ( 0.959 -0.749 1.052) 1.609 11.131 ( 0.979 -2.045 -7.296) 7.640 11.131 ( 0.979 -2.045 7.296) 7.640 11.383 ( -0.339 0.755 -3.768) 3.857 11.383 ( -0.339 0.755 3.768) 3.857 11.454 ( -0.061 -0.014 -2.053) 2.054 11.454 ( -0.061 -0.014 2.053) 2.054 11.931 ( 1.040 -1.781 -3.683) 4.221 11.931 ( 1.040 -1.781 3.683) 4.221 12.406 ( -0.517 0.893 -6.743) 6.821 12.406 ( -0.517 0.893 6.743) 6.821 12.589 ( -0.102 0.165 -1.804) 1.814 12.589 ( -0.102 0.165 1.804) 1.814 12.666 ( -0.075 0.138 -0.560) 0.581 12.666 ( -0.075 0.138 0.560) 0.581 22.312 ( 0.551 -1.013 -2.482) 2.736 22.312 ( 0.551 -1.013 2.482) 2.736 22.367 ( -0.042 0.167 -0.567) 0.593 22.367 ( -0.042 0.167 0.567) 0.593 22.503 ( -0.997 1.645 -0.681) 2.041 22.503 ( -0.997 1.645 0.681) 2.041 22.691 ( -0.627 1.402 -0.787) 1.725 22.691 ( -0.627 1.402 0.787) 1.725 22.757 ( 0.462 -1.128 -0.424) 1.290 22.757 ( 0.462 -1.128 0.424) 1.290 23.017 ( 0.605 -0.976 -1.148) 1.624 23.017 ( 0.605 -0.976 1.148) 1.624 23.256 ( 0.167 -0.290 -1.066) 1.117 23.256 ( 0.167 -0.290 1.066) 1.117 23.354 ( -0.140 0.207 -0.209) 0.326 23.354 ( -0.140 0.207 0.209) 0.326 23.398 ( -0.209 0.383 -3.770) 3.795 23.398 ( -0.209 0.383 3.770) 3.795 23.482 ( 0.162 -0.283 -0.730) 0.799 23.482 ( 0.162 -0.283 0.730) 0.799 23.640 ( -0.469 0.816 -7.246) 7.307 23.640 ( -0.469 0.816 7.246) 7.307 23.864 ( 0.468 -0.811 -0.803) 1.233 23.864 ( 0.468 -0.811 0.803) 1.233 =================== 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 3/18900 10.0 342.660 342.660 354.935 0.000 0.000 0.000 3/18900 20.0 33.491 33.491 46.638 0.000 -0.000 0.000 3/18900 30.0 10.773 10.773 16.240 0.000 -0.000 0.000 3/18900 40.0 5.556 5.556 8.642 0.000 -0.000 0.000 3/18900 50.0 3.601 3.601 5.694 0.000 -0.000 0.000 3/18900 60.0 2.642 2.642 4.218 0.000 -0.000 0.000 3/18900 70.0 2.088 2.088 3.354 0.000 -0.000 0.000 3/18900 80.0 1.731 1.731 2.792 0.000 -0.000 0.000 3/18900 90.0 1.482 1.482 2.399 0.000 -0.000 0.000 3/18900 100.0 1.299 1.299 2.110 0.000 -0.000 0.000 3/18900 110.0 1.159 1.159 1.888 0.000 -0.000 0.000 3/18900 120.0 1.048 1.048 1.712 0.000 -0.000 0.000 3/18900 130.0 0.958 0.958 1.569 0.000 -0.000 0.000 3/18900 140.0 0.883 0.883 1.451 0.000 -0.000 0.000 3/18900 150.0 0.819 0.819 1.352 0.000 -0.000 0.000 3/18900 160.0 0.765 0.765 1.268 0.000 -0.000 0.000 3/18900 170.0 0.719 0.719 1.195 0.000 -0.000 0.000 3/18900 180.0 0.678 0.678 1.131 0.000 -0.000 0.000 3/18900 190.0 0.642 0.642 1.076 0.000 -0.000 0.000 3/18900 200.0 0.609 0.609 1.026 0.000 -0.000 0.000 3/18900 210.0 0.581 0.581 0.982 0.000 -0.000 0.000 3/18900 220.0 0.555 0.555 0.943 0.000 -0.000 0.000 3/18900 230.0 0.531 0.531 0.907 0.000 -0.000 0.000 3/18900 240.0 0.510 0.510 0.875 0.000 -0.000 0.000 3/18900 250.0 0.490 0.490 0.845 0.000 -0.000 0.000 3/18900 260.0 0.472 0.472 0.818 0.000 -0.000 0.000 3/18900 270.0 0.456 0.456 0.793 0.000 -0.000 0.000 3/18900 280.0 0.440 0.440 0.770 0.000 -0.000 0.000 3/18900 290.0 0.426 0.426 0.749 0.000 -0.000 0.000 3/18900 300.0 0.413 0.413 0.729 0.000 -0.000 0.000 3/18900 310.0 0.400 0.400 0.710 0.000 -0.000 0.000 3/18900 320.0 0.388 0.388 0.692 0.000 -0.000 0.000 3/18900 330.0 0.377 0.377 0.675 0.000 -0.000 0.000 3/18900 340.0 0.367 0.367 0.660 0.000 -0.000 0.000 3/18900 350.0 0.357 0.357 0.645 0.000 -0.000 0.000 3/18900 360.0 0.348 0.348 0.631 0.000 -0.000 0.000 3/18900 370.0 0.339 0.339 0.617 0.000 -0.000 0.000 3/18900 380.0 0.331 0.331 0.604 0.000 -0.000 0.000 3/18900 390.0 0.323 0.323 0.592 0.000 -0.000 0.000 3/18900 400.0 0.316 0.316 0.580 0.000 -0.000 0.000 3/18900 410.0 0.308 0.308 0.569 0.000 -0.000 0.000 3/18900 420.0 0.302 0.302 0.558 0.000 -0.000 0.000 3/18900 430.0 0.295 0.295 0.548 0.000 -0.000 0.000 3/18900 440.0 0.289 0.289 0.538 0.000 -0.000 0.000 3/18900 450.0 0.283 0.283 0.528 0.000 -0.000 0.000 3/18900 460.0 0.277 0.277 0.519 0.000 -0.000 0.000 3/18900 470.0 0.272 0.272 0.510 0.000 -0.000 0.000 3/18900 480.0 0.266 0.266 0.501 0.000 -0.000 0.000 3/18900 490.0 0.261 0.261 0.493 0.000 -0.000 0.000 3/18900 500.0 0.256 0.256 0.485 0.000 -0.000 0.000 3/18900 510.0 0.252 0.252 0.477 0.000 -0.000 0.000 3/18900 520.0 0.247 0.247 0.470 0.000 -0.000 0.000 3/18900 530.0 0.243 0.243 0.462 0.000 -0.000 0.000 3/18900 540.0 0.239 0.239 0.455 0.000 -0.000 0.000 3/18900 550.0 0.235 0.235 0.448 0.000 -0.000 0.000 3/18900 560.0 0.231 0.231 0.442 0.000 -0.000 0.000 3/18900 570.0 0.227 0.227 0.435 0.000 -0.000 0.000 3/18900 580.0 0.223 0.223 0.429 0.000 -0.000 0.000 3/18900 590.0 0.220 0.220 0.423 0.000 -0.000 0.000 3/18900 600.0 0.216 0.216 0.417 0.000 -0.000 0.000 3/18900 610.0 0.213 0.213 0.411 0.000 -0.000 0.000 3/18900 620.0 0.210 0.210 0.405 0.000 -0.000 0.000 3/18900 630.0 0.206 0.206 0.400 0.000 -0.000 0.000 3/18900 640.0 0.203 0.203 0.395 0.000 -0.000 0.000 3/18900 650.0 0.200 0.200 0.389 0.000 -0.000 0.000 3/18900 660.0 0.197 0.197 0.384 0.000 -0.000 0.000 3/18900 670.0 0.195 0.195 0.379 0.000 -0.000 0.000 3/18900 680.0 0.192 0.192 0.375 0.000 -0.000 0.000 3/18900 690.0 0.189 0.189 0.370 0.000 -0.000 0.000 3/18900 700.0 0.187 0.187 0.365 0.000 -0.000 0.000 3/18900 710.0 0.184 0.184 0.361 0.000 -0.000 0.000 3/18900 720.0 0.182 0.182 0.356 0.000 -0.000 0.000 3/18900 730.0 0.179 0.179 0.352 0.000 -0.000 0.000 3/18900 740.0 0.177 0.177 0.348 0.000 -0.000 0.000 3/18900 750.0 0.175 0.175 0.344 0.000 -0.000 0.000 3/18900 760.0 0.173 0.173 0.340 0.000 -0.000 0.000 3/18900 770.0 0.170 0.170 0.336 0.000 -0.000 0.000 3/18900 780.0 0.168 0.168 0.332 0.000 -0.000 0.000 3/18900 790.0 0.166 0.166 0.328 0.000 -0.000 0.000 3/18900 800.0 0.164 0.164 0.325 0.000 -0.000 0.000 3/18900 810.0 0.162 0.162 0.321 0.000 -0.000 0.000 3/18900 820.0 0.160 0.160 0.318 0.000 -0.000 0.000 3/18900 830.0 0.159 0.159 0.314 0.000 -0.000 0.000 3/18900 840.0 0.157 0.157 0.311 0.000 -0.000 0.000 3/18900 850.0 0.155 0.155 0.308 0.000 -0.000 0.000 3/18900 860.0 0.153 0.153 0.305 0.000 -0.000 0.000 3/18900 870.0 0.152 0.152 0.301 0.000 -0.000 0.000 3/18900 880.0 0.150 0.150 0.298 0.000 -0.000 0.000 3/18900 890.0 0.148 0.148 0.295 0.000 -0.000 0.000 3/18900 900.0 0.147 0.147 0.292 0.000 -0.000 0.000 3/18900 910.0 0.145 0.145 0.289 0.000 -0.000 0.000 3/18900 920.0 0.144 0.144 0.287 0.000 -0.000 0.000 3/18900 930.0 0.142 0.142 0.284 0.000 -0.000 0.000 3/18900 940.0 0.141 0.141 0.281 0.000 -0.000 0.000 3/18900 950.0 0.139 0.139 0.278 0.000 -0.000 0.000 3/18900 960.0 0.138 0.138 0.276 0.000 -0.000 0.000 3/18900 970.0 0.136 0.136 0.273 0.000 -0.000 0.000 3/18900 980.0 0.135 0.135 0.271 0.000 -0.000 0.000 3/18900 990.0 0.134 0.134 0.268 0.000 -0.000 0.000 3/18900 1000.0 0.132 0.132 0.266 0.000 -0.000 0.000 3/18900 Thermal conductivity related properties were written into "kappa-m556.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:00:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|