----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:15:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.310529100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.610692139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.835581089999998 Atomic positions (fractional): *1 Na 0.27775576958720 0.98467274738451 0.43724225201040 22.990 *2 Na 0.18533855646593 0.22724910450448 0.81018631602194 22.990 3 Na 0.22224423041280 0.01532725261549 0.93724225201039 22.990 4 Na 0.18533855646593 0.27275089549552 0.31018631602194 22.990 5 Na 0.27775576958720 0.51532725261549 0.93724225201039 22.990 6 Na 0.81466144353407 0.77275089549552 0.18981368397806 22.990 7 Na 0.77775576958720 0.51532725261549 0.56275774798961 22.990 8 Na 0.72224423041280 0.01532725261549 0.56275774798961 22.990 9 Na 0.77775576958720 0.98467274738451 0.06275774798960 22.990 10 Na 0.31466144353407 0.77275089549552 0.31018631602194 22.990 11 Na 0.72224423041280 0.48467274738451 0.06275774798960 22.990 12 Na 0.81466144353407 0.72724910450448 0.68981368397806 22.990 13 Na 0.68533855646593 0.22724910450448 0.68981368397806 22.990 14 Na 0.22224423041280 0.48467274738451 0.43724225201040 22.990 15 Na 0.68533855646593 0.27275089549552 0.18981368397806 22.990 16 Na 0.31466144353407 0.72724910450448 0.81018631602194 22.990 *17 Ga 0.19421296761533 0.22302629197633 0.56210467722933 69.723 18 Ga 0.19421296761533 0.27697370802367 0.06210467722933 69.723 *19 Ga 0.80206903080127 0.02386344133356 0.31282671751508 69.723 20 Ga 0.69421296761533 0.27697370802367 0.43789532277067 69.723 21 Ga 0.69793096919873 0.52386344133356 0.31282671751508 69.723 22 Ga 0.19793096919873 0.52386344133356 0.18717328248492 69.723 23 Ga 0.69421296761533 0.22302629197633 0.93789532277067 69.723 24 Ga 0.80578703238467 0.77697370802367 0.43789532277067 69.723 25 Ga 0.69793096919873 0.97613655866644 0.81282671751508 69.723 26 Ga 0.80206903080127 0.47613655866644 0.81282671751508 69.723 27 Ga 0.19793096919873 0.97613655866644 0.68717328248492 69.723 28 Ga 0.30206903080127 0.02386344133356 0.18717328248492 69.723 29 Ga 0.30578703238467 0.77697370802367 0.06210467722933 69.723 30 Ga 0.30206903080127 0.47613655866644 0.68717328248492 69.723 31 Ga 0.30578703238467 0.72302629197633 0.56210467722933 69.723 32 Ga 0.80578703238467 0.72302629197633 0.93789532277067 69.723 *33 O 0.27499549137814 0.30434131640774 0.66836873101864 15.999 *34 O 0.13464962487142 0.52144193431905 0.79138086107481 15.999 35 O 0.36535037512858 0.02144193431905 0.79138086107481 15.999 36 O 0.86535037512858 0.02144193431905 0.70861913892519 15.999 *37 O 0.79274567534653 0.44340909612460 0.41791363405842 15.999 38 O 0.63464962487142 0.97855806568095 0.20861913892519 15.999 39 O 0.20725432465346 0.94340909612460 0.08208636594158 15.999 *40 O 0.34803959657983 0.22905455906252 0.95578804552323 15.999 41 O 0.79274567534653 0.05659090387540 0.91791363405842 15.999 42 O 0.36535037512858 0.47855806568095 0.29138086107481 15.999 43 O 0.84803959657983 0.27094544093748 0.04421195447677 15.999 44 O 0.65196040342017 0.77094544093748 0.04421195447677 15.999 45 O 0.65196040342017 0.72905455906252 0.54421195447677 15.999 46 O 0.22500450862186 0.69565868359226 0.16836873101864 15.999 47 O 0.70725432465347 0.55659090387540 0.91791363405842 15.999 48 O 0.70725432465347 0.94340909612460 0.41791363405842 15.999 49 O 0.84803959657983 0.22905455906252 0.54421195447677 15.999 50 O 0.63464962487142 0.52144193431905 0.70861913892519 15.999 51 O 0.27499549137814 0.19565868359226 0.16836873101864 15.999 52 O 0.77499549137814 0.30434131640774 0.83163126898136 15.999 53 O 0.72500450862186 0.69565868359226 0.33163126898136 15.999 54 O 0.20725432465346 0.55659090387540 0.58208636594158 15.999 55 O 0.34803959657983 0.27094544093748 0.45578804552323 15.999 56 O 0.15196040342017 0.77094544093748 0.45578804552323 15.999 57 O 0.29274567534654 0.44340909612460 0.08208636594158 15.999 58 O 0.15196040342017 0.72905455906252 0.95578804552323 15.999 59 O 0.13464962487142 0.97855806568095 0.29138086107481 15.999 60 O 0.77499549137814 0.19565868359226 0.33163126898136 15.999 61 O 0.86535037512858 0.47855806568095 0.20861913892519 15.999 62 O 0.72500450862186 0.80434131640774 0.83163126898136 15.999 63 O 0.22500450862186 0.80434131640774 0.66836873101864 15.999 64 O 0.29274567534654 0.05659090387540 0.58208636594158 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.310529100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.610692139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.835581089999998 Atomic positions (fractional): *1 Na 0.27775576958720 0.98467274738451 0.43724225201040 22.990 > 1 *2 Na 0.18533855646593 0.22724910450448 0.81018631602194 22.990 > 2 3 Na 0.22224423041280 0.01532725261549 0.93724225201039 22.990 > 3 4 Na 0.18533855646593 0.27275089549552 0.31018631602194 22.990 > 4 5 Na 0.27775576958720 0.51532725261549 0.93724225201039 22.990 > 5 6 Na 0.81466144353407 0.77275089549552 0.18981368397806 22.990 > 6 7 Na 0.77775576958720 0.51532725261549 0.56275774798961 22.990 > 7 8 Na 0.72224423041280 0.01532725261549 0.56275774798961 22.990 > 8 9 Na 0.77775576958720 0.98467274738451 0.06275774798960 22.990 > 9 10 Na 0.31466144353407 0.77275089549552 0.31018631602194 22.990 > 10 11 Na 0.72224423041280 0.48467274738451 0.06275774798960 22.990 > 11 12 Na 0.81466144353407 0.72724910450448 0.68981368397806 22.990 > 12 13 Na 0.68533855646593 0.22724910450448 0.68981368397806 22.990 > 13 14 Na 0.22224423041280 0.48467274738451 0.43724225201040 22.990 > 14 15 Na 0.68533855646593 0.27275089549552 0.18981368397806 22.990 > 15 16 Na 0.31466144353407 0.72724910450448 0.81018631602194 22.990 > 16 *17 Ga 0.19421296761533 0.22302629197633 0.56210467722933 69.723 > 17 18 Ga 0.19421296761533 0.27697370802367 0.06210467722933 69.723 > 18 *19 Ga 0.80206903080127 0.02386344133356 0.31282671751508 69.723 > 19 20 Ga 0.69421296761533 0.27697370802367 0.43789532277067 69.723 > 20 21 Ga 0.69793096919873 0.52386344133356 0.31282671751508 69.723 > 21 22 Ga 0.19793096919873 0.52386344133356 0.18717328248492 69.723 > 22 23 Ga 0.69421296761533 0.22302629197633 0.93789532277067 69.723 > 23 24 Ga 0.80578703238467 0.77697370802367 0.43789532277067 69.723 > 24 25 Ga 0.69793096919873 0.97613655866644 0.81282671751508 69.723 > 25 26 Ga 0.80206903080127 0.47613655866644 0.81282671751508 69.723 > 26 27 Ga 0.19793096919873 0.97613655866644 0.68717328248492 69.723 > 27 28 Ga 0.30206903080127 0.02386344133356 0.18717328248492 69.723 > 28 29 Ga 0.30578703238467 0.77697370802367 0.06210467722933 69.723 > 29 30 Ga 0.30206903080127 0.47613655866644 0.68717328248492 69.723 > 30 31 Ga 0.30578703238467 0.72302629197633 0.56210467722933 69.723 > 31 32 Ga 0.80578703238467 0.72302629197633 0.93789532277067 69.723 > 32 *33 O 0.27499549137814 0.30434131640774 0.66836873101864 15.999 > 33 *34 O 0.13464962487142 0.52144193431905 0.79138086107481 15.999 > 34 35 O 0.36535037512858 0.02144193431905 0.79138086107481 15.999 > 35 36 O 0.86535037512858 0.02144193431905 0.70861913892519 15.999 > 36 *37 O 0.79274567534653 0.44340909612460 0.41791363405842 15.999 > 37 38 O 0.63464962487142 0.97855806568095 0.20861913892519 15.999 > 38 39 O 0.20725432465346 0.94340909612460 0.08208636594158 15.999 > 39 *40 O 0.34803959657983 0.22905455906252 0.95578804552323 15.999 > 40 41 O 0.79274567534653 0.05659090387540 0.91791363405842 15.999 > 41 42 O 0.36535037512858 0.47855806568095 0.29138086107481 15.999 > 42 43 O 0.84803959657983 0.27094544093748 0.04421195447677 15.999 > 43 44 O 0.65196040342017 0.77094544093748 0.04421195447677 15.999 > 44 45 O 0.65196040342017 0.72905455906252 0.54421195447677 15.999 > 45 46 O 0.22500450862186 0.69565868359226 0.16836873101864 15.999 > 46 47 O 0.70725432465347 0.55659090387540 0.91791363405842 15.999 > 47 48 O 0.70725432465347 0.94340909612460 0.41791363405842 15.999 > 48 49 O 0.84803959657983 0.22905455906252 0.54421195447677 15.999 > 49 50 O 0.63464962487142 0.52144193431905 0.70861913892519 15.999 > 50 51 O 0.27499549137814 0.19565868359226 0.16836873101864 15.999 > 51 52 O 0.77499549137814 0.30434131640774 0.83163126898136 15.999 > 52 53 O 0.72500450862186 0.69565868359226 0.33163126898136 15.999 > 53 54 O 0.20725432465346 0.55659090387540 0.58208636594158 15.999 > 54 55 O 0.34803959657983 0.27094544093748 0.45578804552323 15.999 > 55 56 O 0.15196040342017 0.77094544093748 0.45578804552323 15.999 > 56 57 O 0.29274567534654 0.44340909612460 0.08208636594158 15.999 > 57 58 O 0.15196040342017 0.72905455906252 0.95578804552323 15.999 > 58 59 O 0.13464962487142 0.97855806568095 0.29138086107481 15.999 > 59 60 O 0.77499549137814 0.19565868359226 0.33163126898136 15.999 > 60 61 O 0.86535037512858 0.47855806568095 0.20861913892519 15.999 > 61 62 O 0.72500450862186 0.80434131640774 0.83163126898136 15.999 > 62 63 O 0.22500450862186 0.80434131640774 0.66836873101864 15.999 > 63 64 O 0.29274567534654 0.05659090387540 0.58208636594158 15.999 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.621058200000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.610692139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.835581089999998 Atomic positions (fractional): *1 Na 0.13887788479360 0.98467274738451 0.43724225201040 22.990 > 1 2 Na 0.63887788479360 0.98467274738451 0.43724225201040 22.990 > 1 *3 Na 0.09266927823296 0.22724910450448 0.81018631602194 22.990 > 2 4 Na 0.59266927823296 0.22724910450448 0.81018631602194 22.990 > 2 5 Na 0.11112211520640 0.01532725261549 0.93724225201039 22.990 > 3 6 Na 0.61112211520640 0.01532725261549 0.93724225201039 22.990 > 3 7 Na 0.09266927823296 0.27275089549552 0.31018631602194 22.990 > 4 8 Na 0.59266927823296 0.27275089549552 0.31018631602194 22.990 > 4 9 Na 0.13887788479360 0.51532725261549 0.93724225201039 22.990 > 5 10 Na 0.63887788479360 0.51532725261549 0.93724225201039 22.990 > 5 11 Na 0.40733072176704 0.77275089549552 0.18981368397806 22.990 > 6 12 Na 0.90733072176704 0.77275089549552 0.18981368397806 22.990 > 6 13 Na 0.38887788479360 0.51532725261549 0.56275774798961 22.990 > 7 14 Na 0.88887788479360 0.51532725261549 0.56275774798961 22.990 > 7 15 Na 0.36112211520640 0.01532725261549 0.56275774798961 22.990 > 8 16 Na 0.86112211520640 0.01532725261549 0.56275774798961 22.990 > 8 17 Na 0.38887788479360 0.98467274738451 0.06275774798960 22.990 > 9 18 Na 0.88887788479360 0.98467274738451 0.06275774798960 22.990 > 9 19 Na 0.15733072176704 0.77275089549552 0.31018631602194 22.990 > 10 20 Na 0.65733072176704 0.77275089549552 0.31018631602194 22.990 > 10 21 Na 0.36112211520640 0.48467274738451 0.06275774798960 22.990 > 11 22 Na 0.86112211520640 0.48467274738451 0.06275774798960 22.990 > 11 23 Na 0.40733072176704 0.72724910450448 0.68981368397806 22.990 > 12 24 Na 0.90733072176704 0.72724910450448 0.68981368397806 22.990 > 12 25 Na 0.34266927823296 0.22724910450448 0.68981368397806 22.990 > 13 26 Na 0.84266927823296 0.22724910450448 0.68981368397806 22.990 > 13 27 Na 0.11112211520640 0.48467274738451 0.43724225201040 22.990 > 14 28 Na 0.61112211520640 0.48467274738451 0.43724225201040 22.990 > 14 29 Na 0.34266927823296 0.27275089549552 0.18981368397806 22.990 > 15 30 Na 0.84266927823296 0.27275089549552 0.18981368397806 22.990 > 15 31 Na 0.15733072176704 0.72724910450448 0.81018631602194 22.990 > 16 32 Na 0.65733072176704 0.72724910450448 0.81018631602194 22.990 > 16 *33 Ga 0.09710648380767 0.22302629197633 0.56210467722933 69.723 > 17 34 Ga 0.59710648380767 0.22302629197633 0.56210467722933 69.723 > 17 35 Ga 0.09710648380767 0.27697370802367 0.06210467722933 69.723 > 18 36 Ga 0.59710648380767 0.27697370802367 0.06210467722933 69.723 > 18 *37 Ga 0.40103451540064 0.02386344133356 0.31282671751508 69.723 > 19 38 Ga 0.90103451540063 0.02386344133356 0.31282671751508 69.723 > 19 39 Ga 0.34710648380767 0.27697370802367 0.43789532277067 69.723 > 20 40 Ga 0.84710648380767 0.27697370802367 0.43789532277067 69.723 > 20 41 Ga 0.34896548459936 0.52386344133356 0.31282671751508 69.723 > 21 42 Ga 0.84896548459937 0.52386344133356 0.31282671751508 69.723 > 21 43 Ga 0.09896548459936 0.52386344133356 0.18717328248492 69.723 > 22 44 Ga 0.59896548459937 0.52386344133356 0.18717328248492 69.723 > 22 45 Ga 0.34710648380767 0.22302629197633 0.93789532277067 69.723 > 23 46 Ga 0.84710648380767 0.22302629197633 0.93789532277067 69.723 > 23 47 Ga 0.40289351619233 0.77697370802367 0.43789532277067 69.723 > 24 48 Ga 0.90289351619233 0.77697370802367 0.43789532277067 69.723 > 24 49 Ga 0.34896548459936 0.97613655866644 0.81282671751508 69.723 > 25 50 Ga 0.84896548459937 0.97613655866644 0.81282671751508 69.723 > 25 51 Ga 0.40103451540064 0.47613655866644 0.81282671751508 69.723 > 26 52 Ga 0.90103451540063 0.47613655866644 0.81282671751508 69.723 > 26 53 Ga 0.09896548459936 0.97613655866644 0.68717328248492 69.723 > 27 54 Ga 0.59896548459937 0.97613655866644 0.68717328248492 69.723 > 27 55 Ga 0.15103451540064 0.02386344133356 0.18717328248492 69.723 > 28 56 Ga 0.65103451540063 0.02386344133356 0.18717328248492 69.723 > 28 57 Ga 0.15289351619233 0.77697370802367 0.06210467722933 69.723 > 29 58 Ga 0.65289351619233 0.77697370802367 0.06210467722933 69.723 > 29 59 Ga 0.15103451540064 0.47613655866644 0.68717328248492 69.723 > 30 60 Ga 0.65103451540063 0.47613655866644 0.68717328248492 69.723 > 30 61 Ga 0.15289351619233 0.72302629197633 0.56210467722933 69.723 > 31 62 Ga 0.65289351619233 0.72302629197633 0.56210467722933 69.723 > 31 63 Ga 0.40289351619233 0.72302629197633 0.93789532277067 69.723 > 32 64 Ga 0.90289351619233 0.72302629197633 0.93789532277067 69.723 > 32 *65 O 0.13749774568907 0.30434131640774 0.66836873101864 15.999 > 33 66 O 0.63749774568907 0.30434131640774 0.66836873101864 15.999 > 33 *67 O 0.06732481243571 0.52144193431905 0.79138086107481 15.999 > 34 68 O 0.56732481243571 0.52144193431905 0.79138086107481 15.999 > 34 69 O 0.18267518756429 0.02144193431905 0.79138086107481 15.999 > 35 70 O 0.68267518756429 0.02144193431905 0.79138086107481 15.999 > 35 71 O 0.43267518756429 0.02144193431905 0.70861913892519 15.999 > 36 72 O 0.93267518756429 0.02144193431905 0.70861913892519 15.999 > 36 *73 O 0.39637283767327 0.44340909612460 0.41791363405842 15.999 > 37 74 O 0.89637283767327 0.44340909612460 0.41791363405842 15.999 > 37 75 O 0.31732481243571 0.97855806568095 0.20861913892519 15.999 > 38 76 O 0.81732481243571 0.97855806568095 0.20861913892519 15.999 > 38 77 O 0.10362716232673 0.94340909612460 0.08208636594158 15.999 > 39 78 O 0.60362716232673 0.94340909612460 0.08208636594158 15.999 > 39 *79 O 0.17401979828992 0.22905455906252 0.95578804552323 15.999 > 40 80 O 0.67401979828992 0.22905455906252 0.95578804552323 15.999 > 40 81 O 0.39637283767327 0.05659090387540 0.91791363405842 15.999 > 41 82 O 0.89637283767327 0.05659090387540 0.91791363405842 15.999 > 41 83 O 0.18267518756429 0.47855806568095 0.29138086107481 15.999 > 42 84 O 0.68267518756429 0.47855806568095 0.29138086107481 15.999 > 42 85 O 0.42401979828992 0.27094544093748 0.04421195447677 15.999 > 43 86 O 0.92401979828992 0.27094544093748 0.04421195447677 15.999 > 43 87 O 0.32598020171008 0.77094544093748 0.04421195447677 15.999 > 44 88 O 0.82598020171008 0.77094544093748 0.04421195447677 15.999 > 44 89 O 0.32598020171008 0.72905455906252 0.54421195447677 15.999 > 45 90 O 0.82598020171008 0.72905455906252 0.54421195447677 15.999 > 45 91 O 0.11250225431093 0.69565868359226 0.16836873101864 15.999 > 46 92 O 0.61250225431093 0.69565868359226 0.16836873101864 15.999 > 46 93 O 0.35362716232673 0.55659090387540 0.91791363405842 15.999 > 47 94 O 0.85362716232673 0.55659090387540 0.91791363405842 15.999 > 47 95 O 0.35362716232673 0.94340909612460 0.41791363405842 15.999 > 48 96 O 0.85362716232673 0.94340909612460 0.41791363405842 15.999 > 48 97 O 0.42401979828992 0.22905455906252 0.54421195447677 15.999 > 49 98 O 0.92401979828992 0.22905455906252 0.54421195447677 15.999 > 49 99 O 0.31732481243571 0.52144193431905 0.70861913892519 15.999 > 50 100 O 0.81732481243571 0.52144193431905 0.70861913892519 15.999 > 50 101 O 0.13749774568907 0.19565868359226 0.16836873101864 15.999 > 51 102 O 0.63749774568907 0.19565868359226 0.16836873101864 15.999 > 51 103 O 0.38749774568907 0.30434131640774 0.83163126898136 15.999 > 52 104 O 0.88749774568907 0.30434131640774 0.83163126898136 15.999 > 52 105 O 0.36250225431093 0.69565868359226 0.33163126898136 15.999 > 53 106 O 0.86250225431093 0.69565868359226 0.33163126898136 15.999 > 53 107 O 0.10362716232673 0.55659090387540 0.58208636594158 15.999 > 54 108 O 0.60362716232673 0.55659090387540 0.58208636594158 15.999 > 54 109 O 0.17401979828992 0.27094544093748 0.45578804552323 15.999 > 55 110 O 0.67401979828992 0.27094544093748 0.45578804552323 15.999 > 55 111 O 0.07598020171008 0.77094544093748 0.45578804552323 15.999 > 56 112 O 0.57598020171008 0.77094544093748 0.45578804552323 15.999 > 56 113 O 0.14637283767327 0.44340909612460 0.08208636594158 15.999 > 57 114 O 0.64637283767327 0.44340909612460 0.08208636594158 15.999 > 57 115 O 0.07598020171008 0.72905455906252 0.95578804552323 15.999 > 58 116 O 0.57598020171008 0.72905455906252 0.95578804552323 15.999 > 58 117 O 0.06732481243571 0.97855806568095 0.29138086107481 15.999 > 59 118 O 0.56732481243571 0.97855806568095 0.29138086107481 15.999 > 59 119 O 0.38749774568907 0.19565868359226 0.33163126898136 15.999 > 60 120 O 0.88749774568907 0.19565868359226 0.33163126898136 15.999 > 60 121 O 0.43267518756429 0.47855806568095 0.20861913892519 15.999 > 61 122 O 0.93267518756429 0.47855806568095 0.20861913892519 15.999 > 61 123 O 0.36250225431093 0.80434131640774 0.83163126898136 15.999 > 62 124 O 0.86250225431093 0.80434131640774 0.83163126898136 15.999 > 62 125 O 0.11250225431093 0.80434131640774 0.66836873101864 15.999 > 63 126 O 0.61250225431093 0.80434131640774 0.66836873101864 15.999 > 63 127 O 0.14637283767327 0.05659090387540 0.58208636594158 15.999 > 64 128 O 0.64637283767327 0.05659090387540 0.58208636594158 15.999 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1683278 0.0000000 0.0000000 0.0000000 3.1781377 0.0000000 0.0000000 0.0000000 3.1341612 -------------------------- Born effective charges -------------------------- 1 Na 1.0669443 0.0547180 0.0125657 0.0035771 1.0579790 0.0323188 0.0160439 0.0355355 1.0597798 2 Na 1.0637275 -0.0556462 0.0109324 -0.0040866 1.0913705 -0.0023814 -0.0192852 -0.0067314 1.0764430 3 Na 1.0669443 0.0547180 -0.0125657 0.0035771 1.0579790 -0.0323188 -0.0160439 -0.0355355 1.0597798 4 Na 1.0637275 0.0556462 0.0109324 0.0040866 1.0913705 0.0023814 -0.0192852 0.0067314 1.0764430 5 Na 1.0669443 -0.0547180 0.0125657 -0.0035771 1.0579790 -0.0323188 0.0160439 -0.0355355 1.0597798 6 Na 1.0637275 -0.0556462 0.0109324 -0.0040866 1.0913705 -0.0023814 -0.0192852 -0.0067314 1.0764430 7 Na 1.0669443 -0.0547180 -0.0125657 -0.0035771 1.0579790 0.0323188 -0.0160439 0.0355355 1.0597798 8 Na 1.0669443 0.0547180 0.0125657 0.0035771 1.0579790 0.0323188 0.0160439 0.0355355 1.0597798 9 Na 1.0669443 0.0547180 -0.0125657 0.0035771 1.0579790 -0.0323188 -0.0160439 -0.0355355 1.0597798 10 Na 1.0637275 -0.0556462 -0.0109324 -0.0040866 1.0913705 0.0023814 0.0192852 0.0067314 1.0764430 11 Na 1.0669443 -0.0547180 0.0125657 -0.0035771 1.0579790 -0.0323188 0.0160439 -0.0355355 1.0597798 12 Na 1.0637275 0.0556462 0.0109324 0.0040866 1.0913705 0.0023814 -0.0192852 0.0067314 1.0764430 13 Na 1.0637275 -0.0556462 -0.0109324 -0.0040866 1.0913705 0.0023814 0.0192852 0.0067314 1.0764430 14 Na 1.0669443 -0.0547180 -0.0125657 -0.0035771 1.0579790 0.0323188 -0.0160439 0.0355355 1.0597798 15 Na 1.0637275 0.0556462 -0.0109324 0.0040866 1.0913705 -0.0023814 0.0192852 -0.0067314 1.0764430 16 Na 1.0637275 0.0556462 -0.0109324 0.0040866 1.0913705 -0.0023814 0.0192852 -0.0067314 1.0764430 17 Ga 2.6561814 0.1310329 -0.2487104 -0.0790383 2.6006828 0.2326806 0.3350415 -0.2907417 2.6217957 18 Ga 2.6561814 -0.1310329 -0.2487104 0.0790383 2.6006828 -0.2326806 0.3350415 0.2907417 2.6217957 19 Ga 2.5678933 -0.1009577 0.2924190 0.0716468 2.6199397 -0.2617889 -0.2346388 0.3075597 2.5771696 20 Ga 2.6561814 -0.1310329 0.2487104 0.0790383 2.6006828 0.2326806 -0.3350415 -0.2907417 2.6217957 21 Ga 2.5678933 0.1009577 -0.2924190 -0.0716468 2.6199397 -0.2617889 0.2346388 0.3075597 2.5771696 22 Ga 2.5678933 0.1009577 0.2924190 -0.0716468 2.6199397 0.2617889 -0.2346388 -0.3075597 2.5771696 23 Ga 2.6561814 0.1310329 0.2487104 -0.0790383 2.6006828 -0.2326806 -0.3350415 0.2907417 2.6217957 24 Ga 2.6561814 0.1310329 -0.2487104 -0.0790383 2.6006828 0.2326806 0.3350415 -0.2907417 2.6217957 25 Ga 2.5678933 -0.1009577 -0.2924190 0.0716468 2.6199397 0.2617889 0.2346388 -0.3075597 2.5771696 26 Ga 2.5678933 0.1009577 0.2924190 -0.0716468 2.6199397 0.2617889 -0.2346388 -0.3075597 2.5771696 27 Ga 2.5678933 -0.1009577 0.2924190 0.0716468 2.6199397 -0.2617889 -0.2346388 0.3075597 2.5771696 28 Ga 2.5678933 -0.1009577 -0.2924190 0.0716468 2.6199397 0.2617889 0.2346388 -0.3075597 2.5771696 29 Ga 2.6561814 0.1310329 0.2487104 -0.0790383 2.6006828 -0.2326806 -0.3350415 0.2907417 2.6217957 30 Ga 2.5678933 0.1009577 -0.2924190 -0.0716468 2.6199397 -0.2617889 0.2346388 0.3075597 2.5771696 31 Ga 2.6561814 -0.1310329 0.2487104 0.0790383 2.6006828 0.2326806 -0.3350415 -0.2907417 2.6217957 32 Ga 2.6561814 -0.1310329 -0.2487104 0.0790383 2.6006828 -0.2326806 0.3350415 0.2907417 2.6217957 33 O -1.3496702 -0.1517948 -0.0834393 -0.1477421 -2.3091408 -0.5418726 -0.1882586 -0.4910074 -1.8443915 34 O -2.2664392 -0.0775161 0.5266194 -0.0154275 -1.4262570 -0.1232922 0.4658354 -0.1007938 -1.8308067 35 O -2.2664392 0.0775161 -0.5266194 0.0154275 -1.4262570 -0.1232922 -0.4658354 -0.1007938 -1.8308067 36 O -2.2664392 0.0775161 0.5266194 0.0154275 -1.4262570 0.1232922 0.4658354 0.1007938 -1.8308067 37 O -1.4466809 -0.0308330 -0.1048759 -0.0809794 -2.2551056 0.4739212 -0.0899647 0.4355629 -1.8223167 38 O -2.2664392 0.0775161 -0.5266194 0.0154275 -1.4262570 -0.1232922 -0.4658354 -0.1007938 -1.8308067 39 O -1.4466809 0.0308330 -0.1048759 0.0809794 -2.2551056 -0.4739212 -0.0899647 -0.4355629 -1.8223167 40 O -2.2919561 0.1367343 0.4870648 0.1141354 -1.3794686 -0.1161149 0.4623234 -0.2515502 -1.8376733 41 O -1.4466809 0.0308330 -0.1048759 0.0809794 -2.2551056 -0.4739212 -0.0899647 -0.4355629 -1.8223167 42 O -2.2664392 -0.0775161 -0.5266194 -0.0154275 -1.4262570 0.1232922 -0.4658354 0.1007938 -1.8308067 43 O -2.2919561 -0.1367343 -0.4870648 -0.1141354 -1.3794686 -0.1161149 -0.4623234 -0.2515502 -1.8376733 44 O -2.2919561 0.1367343 0.4870648 0.1141354 -1.3794686 -0.1161149 0.4623234 -0.2515502 -1.8376733 45 O -2.2919561 -0.1367343 0.4870648 -0.1141354 -1.3794686 0.1161149 0.4623234 0.2515502 -1.8376733 46 O -1.3496702 -0.1517948 0.0834393 -0.1477421 -2.3091408 0.5418726 0.1882586 0.4910074 -1.8443915 47 O -1.4466809 -0.0308330 0.1048759 -0.0809794 -2.2551056 -0.4739212 0.0899647 -0.4355629 -1.8223167 48 O -1.4466809 0.0308330 0.1048759 0.0809794 -2.2551056 0.4739212 0.0899647 0.4355629 -1.8223167 49 O -2.2919561 0.1367343 -0.4870648 0.1141354 -1.3794686 0.1161149 -0.4623234 0.2515502 -1.8376733 50 O -2.2664392 -0.0775161 -0.5266194 -0.0154275 -1.4262570 0.1232922 -0.4658354 0.1007938 -1.8308067 51 O -1.3496702 0.1517948 -0.0834393 0.1477421 -2.3091408 0.5418726 -0.1882586 0.4910074 -1.8443915 52 O -1.3496702 -0.1517948 0.0834393 -0.1477421 -2.3091408 0.5418726 0.1882586 0.4910074 -1.8443915 53 O -1.3496702 -0.1517948 -0.0834393 -0.1477421 -2.3091408 -0.5418726 -0.1882586 -0.4910074 -1.8443915 54 O -1.4466809 -0.0308330 -0.1048759 -0.0809794 -2.2551056 0.4739212 -0.0899647 0.4355629 -1.8223167 55 O -2.2919561 -0.1367343 0.4870648 -0.1141354 -1.3794686 0.1161149 0.4623234 0.2515502 -1.8376733 56 O -2.2919561 0.1367343 -0.4870648 0.1141354 -1.3794686 0.1161149 -0.4623234 0.2515502 -1.8376733 57 O -1.4466809 -0.0308330 0.1048759 -0.0809794 -2.2551056 -0.4739212 0.0899647 -0.4355629 -1.8223167 58 O -2.2919561 -0.1367343 -0.4870648 -0.1141354 -1.3794686 -0.1161149 -0.4623234 -0.2515502 -1.8376733 59 O -2.2664392 0.0775161 0.5266194 0.0154275 -1.4262570 0.1232922 0.4658354 0.1007938 -1.8308067 60 O -1.3496702 0.1517948 0.0834393 0.1477421 -2.3091408 -0.5418726 0.1882586 -0.4910074 -1.8443915 61 O -2.2664392 -0.0775161 0.5266194 -0.0154275 -1.4262570 -0.1232922 0.4658354 -0.1007938 -1.8308067 62 O -1.3496702 0.1517948 -0.0834393 0.1477421 -2.3091408 0.5418726 -0.1882586 0.4910074 -1.8443915 63 O -1.3496702 0.1517948 0.0834393 0.1477421 -2.3091408 -0.5418726 0.1882586 -0.4910074 -1.8443915 64 O -1.4466809 0.0308330 0.1048759 0.0809794 -2.2551056 0.4739212 0.0899647 0.4355629 -1.8223167 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 260 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 262 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 260 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 260), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 12), data: (524, 26) @ (26, 12) |-- (274, 262), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 234), data: True |-- (250, 235), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 260), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 960 - Time: 1.487 Solver_block: 200 / 960 - Time: 1.939 Solver_block: 300 / 960 - Time: 2.248 Solver_block: 400 / 960 - Time: 2.295 Solver_block: 500 / 960 - Time: 1.575 Solver_block: 600 / 960 - Time: 1.902 Solver_block: 700 / 960 - Time: 2.305 Solver_block: 800 / 960 - Time: 2.770 Solver_block: 900 / 960 - Time: 2.494 Solver_block: 960 / 960 - Time: 1.001 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 20.711 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 260 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 262 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 260 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 260), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 12), data: (524, 26) @ (26, 12) |-- (274, 262), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 234), data: True |-- (250, 235), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 260), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 13:16:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:16:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.310529100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.610692139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.835581089999998 Atomic positions (fractional): 1 Na 0.27775576958720 0.98467274738451 0.43724225201040 22.990 2 Na 0.18533855646593 0.22724910450448 0.81018631602194 22.990 3 Na 0.22224423041280 0.01532725261549 0.93724225201039 22.990 4 Na 0.18533855646593 0.27275089549552 0.31018631602194 22.990 5 Na 0.27775576958720 0.51532725261549 0.93724225201039 22.990 6 Na 0.81466144353407 0.77275089549552 0.18981368397806 22.990 7 Na 0.77775576958720 0.51532725261549 0.56275774798961 22.990 8 Na 0.72224423041280 0.01532725261549 0.56275774798961 22.990 9 Na 0.77775576958720 0.98467274738451 0.06275774798960 22.990 10 Na 0.31466144353407 0.77275089549552 0.31018631602194 22.990 11 Na 0.72224423041280 0.48467274738451 0.06275774798960 22.990 12 Na 0.81466144353407 0.72724910450448 0.68981368397806 22.990 13 Na 0.68533855646593 0.22724910450448 0.68981368397806 22.990 14 Na 0.22224423041280 0.48467274738451 0.43724225201040 22.990 15 Na 0.68533855646593 0.27275089549552 0.18981368397806 22.990 16 Na 0.31466144353407 0.72724910450448 0.81018631602194 22.990 17 Ga 0.19421296761533 0.22302629197633 0.56210467722933 69.723 18 Ga 0.19421296761533 0.27697370802367 0.06210467722933 69.723 19 Ga 0.80206903080127 0.02386344133356 0.31282671751508 69.723 20 Ga 0.69421296761533 0.27697370802367 0.43789532277067 69.723 21 Ga 0.69793096919873 0.52386344133356 0.31282671751508 69.723 22 Ga 0.19793096919873 0.52386344133356 0.18717328248492 69.723 23 Ga 0.69421296761533 0.22302629197633 0.93789532277067 69.723 24 Ga 0.80578703238467 0.77697370802367 0.43789532277067 69.723 25 Ga 0.69793096919873 0.97613655866644 0.81282671751508 69.723 26 Ga 0.80206903080127 0.47613655866644 0.81282671751508 69.723 27 Ga 0.19793096919873 0.97613655866644 0.68717328248492 69.723 28 Ga 0.30206903080127 0.02386344133356 0.18717328248492 69.723 29 Ga 0.30578703238467 0.77697370802367 0.06210467722933 69.723 30 Ga 0.30206903080127 0.47613655866644 0.68717328248492 69.723 31 Ga 0.30578703238467 0.72302629197633 0.56210467722933 69.723 32 Ga 0.80578703238467 0.72302629197633 0.93789532277067 69.723 33 O 0.27499549137814 0.30434131640774 0.66836873101864 15.999 34 O 0.13464962487142 0.52144193431905 0.79138086107481 15.999 35 O 0.36535037512858 0.02144193431905 0.79138086107481 15.999 36 O 0.86535037512858 0.02144193431905 0.70861913892519 15.999 37 O 0.79274567534653 0.44340909612460 0.41791363405842 15.999 38 O 0.63464962487142 0.97855806568095 0.20861913892519 15.999 39 O 0.20725432465346 0.94340909612460 0.08208636594158 15.999 40 O 0.34803959657983 0.22905455906252 0.95578804552323 15.999 41 O 0.79274567534653 0.05659090387540 0.91791363405842 15.999 42 O 0.36535037512858 0.47855806568095 0.29138086107481 15.999 43 O 0.84803959657983 0.27094544093748 0.04421195447677 15.999 44 O 0.65196040342017 0.77094544093748 0.04421195447677 15.999 45 O 0.65196040342017 0.72905455906252 0.54421195447677 15.999 46 O 0.22500450862186 0.69565868359226 0.16836873101864 15.999 47 O 0.70725432465347 0.55659090387540 0.91791363405842 15.999 48 O 0.70725432465347 0.94340909612460 0.41791363405842 15.999 49 O 0.84803959657983 0.22905455906252 0.54421195447677 15.999 50 O 0.63464962487142 0.52144193431905 0.70861913892519 15.999 51 O 0.27499549137814 0.19565868359226 0.16836873101864 15.999 52 O 0.77499549137814 0.30434131640774 0.83163126898136 15.999 53 O 0.72500450862186 0.69565868359226 0.33163126898136 15.999 54 O 0.20725432465346 0.55659090387540 0.58208636594158 15.999 55 O 0.34803959657983 0.27094544093748 0.45578804552323 15.999 56 O 0.15196040342017 0.77094544093748 0.45578804552323 15.999 57 O 0.29274567534654 0.44340909612460 0.08208636594158 15.999 58 O 0.15196040342017 0.72905455906252 0.95578804552323 15.999 59 O 0.13464962487142 0.97855806568095 0.29138086107481 15.999 60 O 0.77499549137814 0.19565868359226 0.33163126898136 15.999 61 O 0.86535037512858 0.47855806568095 0.20861913892519 15.999 62 O 0.72500450862186 0.80434131640774 0.83163126898136 15.999 63 O 0.22500450862186 0.80434131640774 0.66836873101864 15.999 64 O 0.29274567534654 0.05659090387540 0.58208636594158 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.621058200000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.610692139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.835581089999998 Atomic positions (fractional): 1 Na 0.13887788479360 0.98467274738451 0.43724225201040 22.990 > 1 2 Na 0.63887788479360 0.98467274738451 0.43724225201040 22.990 > 1 3 Na 0.09266927823296 0.22724910450448 0.81018631602194 22.990 > 3 4 Na 0.59266927823296 0.22724910450448 0.81018631602194 22.990 > 3 5 Na 0.11112211520640 0.01532725261549 0.93724225201039 22.990 > 5 6 Na 0.61112211520640 0.01532725261549 0.93724225201039 22.990 > 5 7 Na 0.09266927823296 0.27275089549552 0.31018631602194 22.990 > 7 8 Na 0.59266927823296 0.27275089549552 0.31018631602194 22.990 > 7 9 Na 0.13887788479360 0.51532725261549 0.93724225201039 22.990 > 9 10 Na 0.63887788479360 0.51532725261549 0.93724225201039 22.990 > 9 11 Na 0.40733072176704 0.77275089549552 0.18981368397806 22.990 > 11 12 Na 0.90733072176704 0.77275089549552 0.18981368397806 22.990 > 11 13 Na 0.38887788479360 0.51532725261549 0.56275774798961 22.990 > 13 14 Na 0.88887788479360 0.51532725261549 0.56275774798961 22.990 > 13 15 Na 0.36112211520640 0.01532725261549 0.56275774798961 22.990 > 15 16 Na 0.86112211520640 0.01532725261549 0.56275774798961 22.990 > 15 17 Na 0.38887788479360 0.98467274738451 0.06275774798960 22.990 > 17 18 Na 0.88887788479360 0.98467274738451 0.06275774798960 22.990 > 17 19 Na 0.15733072176704 0.77275089549552 0.31018631602194 22.990 > 19 20 Na 0.65733072176704 0.77275089549552 0.31018631602194 22.990 > 19 21 Na 0.36112211520640 0.48467274738451 0.06275774798960 22.990 > 21 22 Na 0.86112211520640 0.48467274738451 0.06275774798960 22.990 > 21 23 Na 0.40733072176704 0.72724910450448 0.68981368397806 22.990 > 23 24 Na 0.90733072176704 0.72724910450448 0.68981368397806 22.990 > 23 25 Na 0.34266927823296 0.22724910450448 0.68981368397806 22.990 > 25 26 Na 0.84266927823296 0.22724910450448 0.68981368397806 22.990 > 25 27 Na 0.11112211520640 0.48467274738451 0.43724225201040 22.990 > 27 28 Na 0.61112211520640 0.48467274738451 0.43724225201040 22.990 > 27 29 Na 0.34266927823296 0.27275089549552 0.18981368397806 22.990 > 29 30 Na 0.84266927823296 0.27275089549552 0.18981368397806 22.990 > 29 31 Na 0.15733072176704 0.72724910450448 0.81018631602194 22.990 > 31 32 Na 0.65733072176704 0.72724910450448 0.81018631602194 22.990 > 31 33 Ga 0.09710648380767 0.22302629197633 0.56210467722933 69.723 > 33 34 Ga 0.59710648380767 0.22302629197633 0.56210467722933 69.723 > 33 35 Ga 0.09710648380767 0.27697370802367 0.06210467722933 69.723 > 35 36 Ga 0.59710648380767 0.27697370802367 0.06210467722933 69.723 > 35 37 Ga 0.40103451540064 0.02386344133356 0.31282671751508 69.723 > 37 38 Ga 0.90103451540063 0.02386344133356 0.31282671751508 69.723 > 37 39 Ga 0.34710648380767 0.27697370802367 0.43789532277067 69.723 > 39 40 Ga 0.84710648380767 0.27697370802367 0.43789532277067 69.723 > 39 41 Ga 0.34896548459936 0.52386344133356 0.31282671751508 69.723 > 41 42 Ga 0.84896548459937 0.52386344133356 0.31282671751508 69.723 > 41 43 Ga 0.09896548459936 0.52386344133356 0.18717328248492 69.723 > 43 44 Ga 0.59896548459937 0.52386344133356 0.18717328248492 69.723 > 43 45 Ga 0.34710648380767 0.22302629197633 0.93789532277067 69.723 > 45 46 Ga 0.84710648380767 0.22302629197633 0.93789532277067 69.723 > 45 47 Ga 0.40289351619233 0.77697370802367 0.43789532277067 69.723 > 47 48 Ga 0.90289351619233 0.77697370802367 0.43789532277067 69.723 > 47 49 Ga 0.34896548459936 0.97613655866644 0.81282671751508 69.723 > 49 50 Ga 0.84896548459937 0.97613655866644 0.81282671751508 69.723 > 49 51 Ga 0.40103451540064 0.47613655866644 0.81282671751508 69.723 > 51 52 Ga 0.90103451540063 0.47613655866644 0.81282671751508 69.723 > 51 53 Ga 0.09896548459936 0.97613655866644 0.68717328248492 69.723 > 53 54 Ga 0.59896548459937 0.97613655866644 0.68717328248492 69.723 > 53 55 Ga 0.15103451540064 0.02386344133356 0.18717328248492 69.723 > 55 56 Ga 0.65103451540063 0.02386344133356 0.18717328248492 69.723 > 55 57 Ga 0.15289351619233 0.77697370802367 0.06210467722933 69.723 > 57 58 Ga 0.65289351619233 0.77697370802367 0.06210467722933 69.723 > 57 59 Ga 0.15103451540064 0.47613655866644 0.68717328248492 69.723 > 59 60 Ga 0.65103451540063 0.47613655866644 0.68717328248492 69.723 > 59 61 Ga 0.15289351619233 0.72302629197633 0.56210467722933 69.723 > 61 62 Ga 0.65289351619233 0.72302629197633 0.56210467722933 69.723 > 61 63 Ga 0.40289351619233 0.72302629197633 0.93789532277067 69.723 > 63 64 Ga 0.90289351619233 0.72302629197633 0.93789532277067 69.723 > 63 65 O 0.13749774568907 0.30434131640774 0.66836873101864 15.999 > 65 66 O 0.63749774568907 0.30434131640774 0.66836873101864 15.999 > 65 67 O 0.06732481243571 0.52144193431905 0.79138086107481 15.999 > 67 68 O 0.56732481243571 0.52144193431905 0.79138086107481 15.999 > 67 69 O 0.18267518756429 0.02144193431905 0.79138086107481 15.999 > 69 70 O 0.68267518756429 0.02144193431905 0.79138086107481 15.999 > 69 71 O 0.43267518756429 0.02144193431905 0.70861913892519 15.999 > 71 72 O 0.93267518756429 0.02144193431905 0.70861913892519 15.999 > 71 73 O 0.39637283767327 0.44340909612460 0.41791363405842 15.999 > 73 74 O 0.89637283767327 0.44340909612460 0.41791363405842 15.999 > 73 75 O 0.31732481243571 0.97855806568095 0.20861913892519 15.999 > 75 76 O 0.81732481243571 0.97855806568095 0.20861913892519 15.999 > 75 77 O 0.10362716232673 0.94340909612460 0.08208636594158 15.999 > 77 78 O 0.60362716232673 0.94340909612460 0.08208636594158 15.999 > 77 79 O 0.17401979828992 0.22905455906252 0.95578804552323 15.999 > 79 80 O 0.67401979828992 0.22905455906252 0.95578804552323 15.999 > 79 81 O 0.39637283767327 0.05659090387540 0.91791363405842 15.999 > 81 82 O 0.89637283767327 0.05659090387540 0.91791363405842 15.999 > 81 83 O 0.18267518756429 0.47855806568095 0.29138086107481 15.999 > 83 84 O 0.68267518756429 0.47855806568095 0.29138086107481 15.999 > 83 85 O 0.42401979828992 0.27094544093748 0.04421195447677 15.999 > 85 86 O 0.92401979828992 0.27094544093748 0.04421195447677 15.999 > 85 87 O 0.32598020171008 0.77094544093748 0.04421195447677 15.999 > 87 88 O 0.82598020171008 0.77094544093748 0.04421195447677 15.999 > 87 89 O 0.32598020171008 0.72905455906252 0.54421195447677 15.999 > 89 90 O 0.82598020171008 0.72905455906252 0.54421195447677 15.999 > 89 91 O 0.11250225431093 0.69565868359226 0.16836873101864 15.999 > 91 92 O 0.61250225431093 0.69565868359226 0.16836873101864 15.999 > 91 93 O 0.35362716232673 0.55659090387540 0.91791363405842 15.999 > 93 94 O 0.85362716232673 0.55659090387540 0.91791363405842 15.999 > 93 95 O 0.35362716232673 0.94340909612460 0.41791363405842 15.999 > 95 96 O 0.85362716232673 0.94340909612460 0.41791363405842 15.999 > 95 97 O 0.42401979828992 0.22905455906252 0.54421195447677 15.999 > 97 98 O 0.92401979828992 0.22905455906252 0.54421195447677 15.999 > 97 99 O 0.31732481243571 0.52144193431905 0.70861913892519 15.999 > 99 100 O 0.81732481243571 0.52144193431905 0.70861913892519 15.999 > 99 101 O 0.13749774568907 0.19565868359226 0.16836873101864 15.999 > 101 102 O 0.63749774568907 0.19565868359226 0.16836873101864 15.999 > 101 103 O 0.38749774568907 0.30434131640774 0.83163126898136 15.999 > 103 104 O 0.88749774568907 0.30434131640774 0.83163126898136 15.999 > 103 105 O 0.36250225431093 0.69565868359226 0.33163126898136 15.999 > 105 106 O 0.86250225431093 0.69565868359226 0.33163126898136 15.999 > 105 107 O 0.10362716232673 0.55659090387540 0.58208636594158 15.999 > 107 108 O 0.60362716232673 0.55659090387540 0.58208636594158 15.999 > 107 109 O 0.17401979828992 0.27094544093748 0.45578804552323 15.999 > 109 110 O 0.67401979828992 0.27094544093748 0.45578804552323 15.999 > 109 111 O 0.07598020171008 0.77094544093748 0.45578804552323 15.999 > 111 112 O 0.57598020171008 0.77094544093748 0.45578804552323 15.999 > 111 113 O 0.14637283767327 0.44340909612460 0.08208636594158 15.999 > 113 114 O 0.64637283767327 0.44340909612460 0.08208636594158 15.999 > 113 115 O 0.07598020171008 0.72905455906252 0.95578804552323 15.999 > 115 116 O 0.57598020171008 0.72905455906252 0.95578804552323 15.999 > 115 117 O 0.06732481243571 0.97855806568095 0.29138086107481 15.999 > 117 118 O 0.56732481243571 0.97855806568095 0.29138086107481 15.999 > 117 119 O 0.38749774568907 0.19565868359226 0.33163126898136 15.999 > 119 120 O 0.88749774568907 0.19565868359226 0.33163126898136 15.999 > 119 121 O 0.43267518756429 0.47855806568095 0.20861913892519 15.999 > 121 122 O 0.93267518756429 0.47855806568095 0.20861913892519 15.999 > 121 123 O 0.36250225431093 0.80434131640774 0.83163126898136 15.999 > 123 124 O 0.86250225431093 0.80434131640774 0.83163126898136 15.999 > 123 125 O 0.11250225431093 0.80434131640774 0.66836873101864 15.999 > 125 126 O 0.61250225431093 0.80434131640774 0.66836873101864 15.999 > 125 127 O 0.14637283767327 0.05659090387540 0.58208636594158 15.999 > 127 128 O 0.64637283767327 0.05659090387540 0.58208636594158 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1683278 0.0000000 0.0000000 0.0000000 3.1781377 0.0000000 0.0000000 0.0000000 3.1341612 -------------------------- Born effective charges -------------------------- 1 Na 1.0669443 0.0547180 0.0125657 0.0035771 1.0579790 0.0323188 0.0160439 0.0355355 1.0597798 2 Na 1.0637275 -0.0556462 0.0109324 -0.0040866 1.0913705 -0.0023814 -0.0192852 -0.0067314 1.0764430 3 Na 1.0669443 0.0547180 -0.0125657 0.0035771 1.0579790 -0.0323188 -0.0160439 -0.0355355 1.0597798 4 Na 1.0637275 0.0556462 0.0109324 0.0040866 1.0913705 0.0023814 -0.0192852 0.0067314 1.0764430 5 Na 1.0669443 -0.0547180 0.0125657 -0.0035771 1.0579790 -0.0323188 0.0160439 -0.0355355 1.0597798 6 Na 1.0637275 -0.0556462 0.0109324 -0.0040866 1.0913705 -0.0023814 -0.0192852 -0.0067314 1.0764430 7 Na 1.0669443 -0.0547180 -0.0125657 -0.0035771 1.0579790 0.0323188 -0.0160439 0.0355355 1.0597798 8 Na 1.0669443 0.0547180 0.0125657 0.0035771 1.0579790 0.0323188 0.0160439 0.0355355 1.0597798 9 Na 1.0669443 0.0547180 -0.0125657 0.0035771 1.0579790 -0.0323188 -0.0160439 -0.0355355 1.0597798 10 Na 1.0637275 -0.0556462 -0.0109324 -0.0040866 1.0913705 0.0023814 0.0192852 0.0067314 1.0764430 11 Na 1.0669443 -0.0547180 0.0125657 -0.0035771 1.0579790 -0.0323188 0.0160439 -0.0355355 1.0597798 12 Na 1.0637275 0.0556462 0.0109324 0.0040866 1.0913705 0.0023814 -0.0192852 0.0067314 1.0764430 13 Na 1.0637275 -0.0556462 -0.0109324 -0.0040866 1.0913705 0.0023814 0.0192852 0.0067314 1.0764430 14 Na 1.0669443 -0.0547180 -0.0125657 -0.0035771 1.0579790 0.0323188 -0.0160439 0.0355355 1.0597798 15 Na 1.0637275 0.0556462 -0.0109324 0.0040866 1.0913705 -0.0023814 0.0192852 -0.0067314 1.0764430 16 Na 1.0637275 0.0556462 -0.0109324 0.0040866 1.0913705 -0.0023814 0.0192852 -0.0067314 1.0764430 17 Ga 2.6561814 0.1310329 -0.2487104 -0.0790383 2.6006828 0.2326806 0.3350415 -0.2907417 2.6217957 18 Ga 2.6561814 -0.1310329 -0.2487104 0.0790383 2.6006828 -0.2326806 0.3350415 0.2907417 2.6217957 19 Ga 2.5678933 -0.1009577 0.2924190 0.0716468 2.6199397 -0.2617889 -0.2346388 0.3075597 2.5771696 20 Ga 2.6561814 -0.1310329 0.2487104 0.0790383 2.6006828 0.2326806 -0.3350415 -0.2907417 2.6217957 21 Ga 2.5678933 0.1009577 -0.2924190 -0.0716468 2.6199397 -0.2617889 0.2346388 0.3075597 2.5771696 22 Ga 2.5678933 0.1009577 0.2924190 -0.0716468 2.6199397 0.2617889 -0.2346388 -0.3075597 2.5771696 23 Ga 2.6561814 0.1310329 0.2487104 -0.0790383 2.6006828 -0.2326806 -0.3350415 0.2907417 2.6217957 24 Ga 2.6561814 0.1310329 -0.2487104 -0.0790383 2.6006828 0.2326806 0.3350415 -0.2907417 2.6217957 25 Ga 2.5678933 -0.1009577 -0.2924190 0.0716468 2.6199397 0.2617889 0.2346388 -0.3075597 2.5771696 26 Ga 2.5678933 0.1009577 0.2924190 -0.0716468 2.6199397 0.2617889 -0.2346388 -0.3075597 2.5771696 27 Ga 2.5678933 -0.1009577 0.2924190 0.0716468 2.6199397 -0.2617889 -0.2346388 0.3075597 2.5771696 28 Ga 2.5678933 -0.1009577 -0.2924190 0.0716468 2.6199397 0.2617889 0.2346388 -0.3075597 2.5771696 29 Ga 2.6561814 0.1310329 0.2487104 -0.0790383 2.6006828 -0.2326806 -0.3350415 0.2907417 2.6217957 30 Ga 2.5678933 0.1009577 -0.2924190 -0.0716468 2.6199397 -0.2617889 0.2346388 0.3075597 2.5771696 31 Ga 2.6561814 -0.1310329 0.2487104 0.0790383 2.6006828 0.2326806 -0.3350415 -0.2907417 2.6217957 32 Ga 2.6561814 -0.1310329 -0.2487104 0.0790383 2.6006828 -0.2326806 0.3350415 0.2907417 2.6217957 33 O -1.3496702 -0.1517948 -0.0834393 -0.1477421 -2.3091408 -0.5418726 -0.1882586 -0.4910074 -1.8443915 34 O -2.2664392 -0.0775161 0.5266194 -0.0154275 -1.4262570 -0.1232922 0.4658354 -0.1007938 -1.8308067 35 O -2.2664392 0.0775161 -0.5266194 0.0154275 -1.4262570 -0.1232922 -0.4658354 -0.1007938 -1.8308067 36 O -2.2664392 0.0775161 0.5266194 0.0154275 -1.4262570 0.1232922 0.4658354 0.1007938 -1.8308067 37 O -1.4466809 -0.0308330 -0.1048759 -0.0809794 -2.2551056 0.4739212 -0.0899647 0.4355629 -1.8223167 38 O -2.2664392 0.0775161 -0.5266194 0.0154275 -1.4262570 -0.1232922 -0.4658354 -0.1007938 -1.8308067 39 O -1.4466809 0.0308330 -0.1048759 0.0809794 -2.2551056 -0.4739212 -0.0899647 -0.4355629 -1.8223167 40 O -2.2919561 0.1367343 0.4870648 0.1141354 -1.3794686 -0.1161149 0.4623234 -0.2515502 -1.8376733 41 O -1.4466809 0.0308330 -0.1048759 0.0809794 -2.2551056 -0.4739212 -0.0899647 -0.4355629 -1.8223167 42 O -2.2664392 -0.0775161 -0.5266194 -0.0154275 -1.4262570 0.1232922 -0.4658354 0.1007938 -1.8308067 43 O -2.2919561 -0.1367343 -0.4870648 -0.1141354 -1.3794686 -0.1161149 -0.4623234 -0.2515502 -1.8376733 44 O -2.2919561 0.1367343 0.4870648 0.1141354 -1.3794686 -0.1161149 0.4623234 -0.2515502 -1.8376733 45 O -2.2919561 -0.1367343 0.4870648 -0.1141354 -1.3794686 0.1161149 0.4623234 0.2515502 -1.8376733 46 O -1.3496702 -0.1517948 0.0834393 -0.1477421 -2.3091408 0.5418726 0.1882586 0.4910074 -1.8443915 47 O -1.4466809 -0.0308330 0.1048759 -0.0809794 -2.2551056 -0.4739212 0.0899647 -0.4355629 -1.8223167 48 O -1.4466809 0.0308330 0.1048759 0.0809794 -2.2551056 0.4739212 0.0899647 0.4355629 -1.8223167 49 O -2.2919561 0.1367343 -0.4870648 0.1141354 -1.3794686 0.1161149 -0.4623234 0.2515502 -1.8376733 50 O -2.2664392 -0.0775161 -0.5266194 -0.0154275 -1.4262570 0.1232922 -0.4658354 0.1007938 -1.8308067 51 O -1.3496702 0.1517948 -0.0834393 0.1477421 -2.3091408 0.5418726 -0.1882586 0.4910074 -1.8443915 52 O -1.3496702 -0.1517948 0.0834393 -0.1477421 -2.3091408 0.5418726 0.1882586 0.4910074 -1.8443915 53 O -1.3496702 -0.1517948 -0.0834393 -0.1477421 -2.3091408 -0.5418726 -0.1882586 -0.4910074 -1.8443915 54 O -1.4466809 -0.0308330 -0.1048759 -0.0809794 -2.2551056 0.4739212 -0.0899647 0.4355629 -1.8223167 55 O -2.2919561 -0.1367343 0.4870648 -0.1141354 -1.3794686 0.1161149 0.4623234 0.2515502 -1.8376733 56 O -2.2919561 0.1367343 -0.4870648 0.1141354 -1.3794686 0.1161149 -0.4623234 0.2515502 -1.8376733 57 O -1.4466809 -0.0308330 0.1048759 -0.0809794 -2.2551056 -0.4739212 0.0899647 -0.4355629 -1.8223167 58 O -2.2919561 -0.1367343 -0.4870648 -0.1141354 -1.3794686 -0.1161149 -0.4623234 -0.2515502 -1.8376733 59 O -2.2664392 0.0775161 0.5266194 0.0154275 -1.4262570 0.1232922 0.4658354 0.1007938 -1.8308067 60 O -1.3496702 0.1517948 0.0834393 0.1477421 -2.3091408 -0.5418726 0.1882586 -0.4910074 -1.8443915 61 O -2.2664392 -0.0775161 0.5266194 -0.0154275 -1.4262570 -0.1232922 0.4658354 -0.1007938 -1.8308067 62 O -1.3496702 0.1517948 -0.0834393 0.1477421 -2.3091408 0.5418726 -0.1882586 0.4910074 -1.8443915 63 O -1.3496702 0.1517948 0.0834393 0.1477421 -2.3091408 -0.5418726 0.1882586 -0.4910074 -1.8443915 64 O -1.4466809 0.0308330 0.1048759 0.0809794 -2.2551056 0.4739212 0.0899647 0.4355629 -1.8223167 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 67, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 79, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:17:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:17:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.310529100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.610692139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.835581089999998 Atomic positions (fractional): 1 Na 0.27775576958720 0.98467274738451 0.43724225201040 22.990 2 Na 0.18533855646593 0.22724910450448 0.81018631602194 22.990 3 Na 0.22224423041280 0.01532725261549 0.93724225201039 22.990 4 Na 0.18533855646593 0.27275089549552 0.31018631602194 22.990 5 Na 0.27775576958720 0.51532725261549 0.93724225201039 22.990 6 Na 0.81466144353407 0.77275089549552 0.18981368397806 22.990 7 Na 0.77775576958720 0.51532725261549 0.56275774798961 22.990 8 Na 0.72224423041280 0.01532725261549 0.56275774798961 22.990 9 Na 0.77775576958720 0.98467274738451 0.06275774798960 22.990 10 Na 0.31466144353407 0.77275089549552 0.31018631602194 22.990 11 Na 0.72224423041280 0.48467274738451 0.06275774798960 22.990 12 Na 0.81466144353407 0.72724910450448 0.68981368397806 22.990 13 Na 0.68533855646593 0.22724910450448 0.68981368397806 22.990 14 Na 0.22224423041280 0.48467274738451 0.43724225201040 22.990 15 Na 0.68533855646593 0.27275089549552 0.18981368397806 22.990 16 Na 0.31466144353407 0.72724910450448 0.81018631602194 22.990 17 Ga 0.19421296761533 0.22302629197633 0.56210467722933 69.723 18 Ga 0.19421296761533 0.27697370802367 0.06210467722933 69.723 19 Ga 0.80206903080127 0.02386344133356 0.31282671751508 69.723 20 Ga 0.69421296761533 0.27697370802367 0.43789532277067 69.723 21 Ga 0.69793096919873 0.52386344133356 0.31282671751508 69.723 22 Ga 0.19793096919873 0.52386344133356 0.18717328248492 69.723 23 Ga 0.69421296761533 0.22302629197633 0.93789532277067 69.723 24 Ga 0.80578703238467 0.77697370802367 0.43789532277067 69.723 25 Ga 0.69793096919873 0.97613655866644 0.81282671751508 69.723 26 Ga 0.80206903080127 0.47613655866644 0.81282671751508 69.723 27 Ga 0.19793096919873 0.97613655866644 0.68717328248492 69.723 28 Ga 0.30206903080127 0.02386344133356 0.18717328248492 69.723 29 Ga 0.30578703238467 0.77697370802367 0.06210467722933 69.723 30 Ga 0.30206903080127 0.47613655866644 0.68717328248492 69.723 31 Ga 0.30578703238467 0.72302629197633 0.56210467722933 69.723 32 Ga 0.80578703238467 0.72302629197633 0.93789532277067 69.723 33 O 0.27499549137814 0.30434131640774 0.66836873101864 15.999 34 O 0.13464962487142 0.52144193431905 0.79138086107481 15.999 35 O 0.36535037512858 0.02144193431905 0.79138086107481 15.999 36 O 0.86535037512858 0.02144193431905 0.70861913892519 15.999 37 O 0.79274567534653 0.44340909612460 0.41791363405842 15.999 38 O 0.63464962487142 0.97855806568095 0.20861913892519 15.999 39 O 0.20725432465346 0.94340909612460 0.08208636594158 15.999 40 O 0.34803959657983 0.22905455906252 0.95578804552323 15.999 41 O 0.79274567534653 0.05659090387540 0.91791363405842 15.999 42 O 0.36535037512858 0.47855806568095 0.29138086107481 15.999 43 O 0.84803959657983 0.27094544093748 0.04421195447677 15.999 44 O 0.65196040342017 0.77094544093748 0.04421195447677 15.999 45 O 0.65196040342017 0.72905455906252 0.54421195447677 15.999 46 O 0.22500450862186 0.69565868359226 0.16836873101864 15.999 47 O 0.70725432465347 0.55659090387540 0.91791363405842 15.999 48 O 0.70725432465347 0.94340909612460 0.41791363405842 15.999 49 O 0.84803959657983 0.22905455906252 0.54421195447677 15.999 50 O 0.63464962487142 0.52144193431905 0.70861913892519 15.999 51 O 0.27499549137814 0.19565868359226 0.16836873101864 15.999 52 O 0.77499549137814 0.30434131640774 0.83163126898136 15.999 53 O 0.72500450862186 0.69565868359226 0.33163126898136 15.999 54 O 0.20725432465346 0.55659090387540 0.58208636594158 15.999 55 O 0.34803959657983 0.27094544093748 0.45578804552323 15.999 56 O 0.15196040342017 0.77094544093748 0.45578804552323 15.999 57 O 0.29274567534654 0.44340909612460 0.08208636594158 15.999 58 O 0.15196040342017 0.72905455906252 0.95578804552323 15.999 59 O 0.13464962487142 0.97855806568095 0.29138086107481 15.999 60 O 0.77499549137814 0.19565868359226 0.33163126898136 15.999 61 O 0.86535037512858 0.47855806568095 0.20861913892519 15.999 62 O 0.72500450862186 0.80434131640774 0.83163126898136 15.999 63 O 0.22500450862186 0.80434131640774 0.66836873101864 15.999 64 O 0.29274567534654 0.05659090387540 0.58208636594158 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.621058200000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.610692139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.835581089999998 Atomic positions (fractional): 1 Na 0.13887788479360 0.98467274738451 0.43724225201040 22.990 > 1 2 Na 0.63887788479360 0.98467274738451 0.43724225201040 22.990 > 1 3 Na 0.09266927823296 0.22724910450448 0.81018631602194 22.990 > 3 4 Na 0.59266927823296 0.22724910450448 0.81018631602194 22.990 > 3 5 Na 0.11112211520640 0.01532725261549 0.93724225201039 22.990 > 5 6 Na 0.61112211520640 0.01532725261549 0.93724225201039 22.990 > 5 7 Na 0.09266927823296 0.27275089549552 0.31018631602194 22.990 > 7 8 Na 0.59266927823296 0.27275089549552 0.31018631602194 22.990 > 7 9 Na 0.13887788479360 0.51532725261549 0.93724225201039 22.990 > 9 10 Na 0.63887788479360 0.51532725261549 0.93724225201039 22.990 > 9 11 Na 0.40733072176704 0.77275089549552 0.18981368397806 22.990 > 11 12 Na 0.90733072176704 0.77275089549552 0.18981368397806 22.990 > 11 13 Na 0.38887788479360 0.51532725261549 0.56275774798961 22.990 > 13 14 Na 0.88887788479360 0.51532725261549 0.56275774798961 22.990 > 13 15 Na 0.36112211520640 0.01532725261549 0.56275774798961 22.990 > 15 16 Na 0.86112211520640 0.01532725261549 0.56275774798961 22.990 > 15 17 Na 0.38887788479360 0.98467274738451 0.06275774798960 22.990 > 17 18 Na 0.88887788479360 0.98467274738451 0.06275774798960 22.990 > 17 19 Na 0.15733072176704 0.77275089549552 0.31018631602194 22.990 > 19 20 Na 0.65733072176704 0.77275089549552 0.31018631602194 22.990 > 19 21 Na 0.36112211520640 0.48467274738451 0.06275774798960 22.990 > 21 22 Na 0.86112211520640 0.48467274738451 0.06275774798960 22.990 > 21 23 Na 0.40733072176704 0.72724910450448 0.68981368397806 22.990 > 23 24 Na 0.90733072176704 0.72724910450448 0.68981368397806 22.990 > 23 25 Na 0.34266927823296 0.22724910450448 0.68981368397806 22.990 > 25 26 Na 0.84266927823296 0.22724910450448 0.68981368397806 22.990 > 25 27 Na 0.11112211520640 0.48467274738451 0.43724225201040 22.990 > 27 28 Na 0.61112211520640 0.48467274738451 0.43724225201040 22.990 > 27 29 Na 0.34266927823296 0.27275089549552 0.18981368397806 22.990 > 29 30 Na 0.84266927823296 0.27275089549552 0.18981368397806 22.990 > 29 31 Na 0.15733072176704 0.72724910450448 0.81018631602194 22.990 > 31 32 Na 0.65733072176704 0.72724910450448 0.81018631602194 22.990 > 31 33 Ga 0.09710648380767 0.22302629197633 0.56210467722933 69.723 > 33 34 Ga 0.59710648380767 0.22302629197633 0.56210467722933 69.723 > 33 35 Ga 0.09710648380767 0.27697370802367 0.06210467722933 69.723 > 35 36 Ga 0.59710648380767 0.27697370802367 0.06210467722933 69.723 > 35 37 Ga 0.40103451540064 0.02386344133356 0.31282671751508 69.723 > 37 38 Ga 0.90103451540063 0.02386344133356 0.31282671751508 69.723 > 37 39 Ga 0.34710648380767 0.27697370802367 0.43789532277067 69.723 > 39 40 Ga 0.84710648380767 0.27697370802367 0.43789532277067 69.723 > 39 41 Ga 0.34896548459936 0.52386344133356 0.31282671751508 69.723 > 41 42 Ga 0.84896548459937 0.52386344133356 0.31282671751508 69.723 > 41 43 Ga 0.09896548459936 0.52386344133356 0.18717328248492 69.723 > 43 44 Ga 0.59896548459937 0.52386344133356 0.18717328248492 69.723 > 43 45 Ga 0.34710648380767 0.22302629197633 0.93789532277067 69.723 > 45 46 Ga 0.84710648380767 0.22302629197633 0.93789532277067 69.723 > 45 47 Ga 0.40289351619233 0.77697370802367 0.43789532277067 69.723 > 47 48 Ga 0.90289351619233 0.77697370802367 0.43789532277067 69.723 > 47 49 Ga 0.34896548459936 0.97613655866644 0.81282671751508 69.723 > 49 50 Ga 0.84896548459937 0.97613655866644 0.81282671751508 69.723 > 49 51 Ga 0.40103451540064 0.47613655866644 0.81282671751508 69.723 > 51 52 Ga 0.90103451540063 0.47613655866644 0.81282671751508 69.723 > 51 53 Ga 0.09896548459936 0.97613655866644 0.68717328248492 69.723 > 53 54 Ga 0.59896548459937 0.97613655866644 0.68717328248492 69.723 > 53 55 Ga 0.15103451540064 0.02386344133356 0.18717328248492 69.723 > 55 56 Ga 0.65103451540063 0.02386344133356 0.18717328248492 69.723 > 55 57 Ga 0.15289351619233 0.77697370802367 0.06210467722933 69.723 > 57 58 Ga 0.65289351619233 0.77697370802367 0.06210467722933 69.723 > 57 59 Ga 0.15103451540064 0.47613655866644 0.68717328248492 69.723 > 59 60 Ga 0.65103451540063 0.47613655866644 0.68717328248492 69.723 > 59 61 Ga 0.15289351619233 0.72302629197633 0.56210467722933 69.723 > 61 62 Ga 0.65289351619233 0.72302629197633 0.56210467722933 69.723 > 61 63 Ga 0.40289351619233 0.72302629197633 0.93789532277067 69.723 > 63 64 Ga 0.90289351619233 0.72302629197633 0.93789532277067 69.723 > 63 65 O 0.13749774568907 0.30434131640774 0.66836873101864 15.999 > 65 66 O 0.63749774568907 0.30434131640774 0.66836873101864 15.999 > 65 67 O 0.06732481243571 0.52144193431905 0.79138086107481 15.999 > 67 68 O 0.56732481243571 0.52144193431905 0.79138086107481 15.999 > 67 69 O 0.18267518756429 0.02144193431905 0.79138086107481 15.999 > 69 70 O 0.68267518756429 0.02144193431905 0.79138086107481 15.999 > 69 71 O 0.43267518756429 0.02144193431905 0.70861913892519 15.999 > 71 72 O 0.93267518756429 0.02144193431905 0.70861913892519 15.999 > 71 73 O 0.39637283767327 0.44340909612460 0.41791363405842 15.999 > 73 74 O 0.89637283767327 0.44340909612460 0.41791363405842 15.999 > 73 75 O 0.31732481243571 0.97855806568095 0.20861913892519 15.999 > 75 76 O 0.81732481243571 0.97855806568095 0.20861913892519 15.999 > 75 77 O 0.10362716232673 0.94340909612460 0.08208636594158 15.999 > 77 78 O 0.60362716232673 0.94340909612460 0.08208636594158 15.999 > 77 79 O 0.17401979828992 0.22905455906252 0.95578804552323 15.999 > 79 80 O 0.67401979828992 0.22905455906252 0.95578804552323 15.999 > 79 81 O 0.39637283767327 0.05659090387540 0.91791363405842 15.999 > 81 82 O 0.89637283767327 0.05659090387540 0.91791363405842 15.999 > 81 83 O 0.18267518756429 0.47855806568095 0.29138086107481 15.999 > 83 84 O 0.68267518756429 0.47855806568095 0.29138086107481 15.999 > 83 85 O 0.42401979828992 0.27094544093748 0.04421195447677 15.999 > 85 86 O 0.92401979828992 0.27094544093748 0.04421195447677 15.999 > 85 87 O 0.32598020171008 0.77094544093748 0.04421195447677 15.999 > 87 88 O 0.82598020171008 0.77094544093748 0.04421195447677 15.999 > 87 89 O 0.32598020171008 0.72905455906252 0.54421195447677 15.999 > 89 90 O 0.82598020171008 0.72905455906252 0.54421195447677 15.999 > 89 91 O 0.11250225431093 0.69565868359226 0.16836873101864 15.999 > 91 92 O 0.61250225431093 0.69565868359226 0.16836873101864 15.999 > 91 93 O 0.35362716232673 0.55659090387540 0.91791363405842 15.999 > 93 94 O 0.85362716232673 0.55659090387540 0.91791363405842 15.999 > 93 95 O 0.35362716232673 0.94340909612460 0.41791363405842 15.999 > 95 96 O 0.85362716232673 0.94340909612460 0.41791363405842 15.999 > 95 97 O 0.42401979828992 0.22905455906252 0.54421195447677 15.999 > 97 98 O 0.92401979828992 0.22905455906252 0.54421195447677 15.999 > 97 99 O 0.31732481243571 0.52144193431905 0.70861913892519 15.999 > 99 100 O 0.81732481243571 0.52144193431905 0.70861913892519 15.999 > 99 101 O 0.13749774568907 0.19565868359226 0.16836873101864 15.999 > 101 102 O 0.63749774568907 0.19565868359226 0.16836873101864 15.999 > 101 103 O 0.38749774568907 0.30434131640774 0.83163126898136 15.999 > 103 104 O 0.88749774568907 0.30434131640774 0.83163126898136 15.999 > 103 105 O 0.36250225431093 0.69565868359226 0.33163126898136 15.999 > 105 106 O 0.86250225431093 0.69565868359226 0.33163126898136 15.999 > 105 107 O 0.10362716232673 0.55659090387540 0.58208636594158 15.999 > 107 108 O 0.60362716232673 0.55659090387540 0.58208636594158 15.999 > 107 109 O 0.17401979828992 0.27094544093748 0.45578804552323 15.999 > 109 110 O 0.67401979828992 0.27094544093748 0.45578804552323 15.999 > 109 111 O 0.07598020171008 0.77094544093748 0.45578804552323 15.999 > 111 112 O 0.57598020171008 0.77094544093748 0.45578804552323 15.999 > 111 113 O 0.14637283767327 0.44340909612460 0.08208636594158 15.999 > 113 114 O 0.64637283767327 0.44340909612460 0.08208636594158 15.999 > 113 115 O 0.07598020171008 0.72905455906252 0.95578804552323 15.999 > 115 116 O 0.57598020171008 0.72905455906252 0.95578804552323 15.999 > 115 117 O 0.06732481243571 0.97855806568095 0.29138086107481 15.999 > 117 118 O 0.56732481243571 0.97855806568095 0.29138086107481 15.999 > 117 119 O 0.38749774568907 0.19565868359226 0.33163126898136 15.999 > 119 120 O 0.88749774568907 0.19565868359226 0.33163126898136 15.999 > 119 121 O 0.43267518756429 0.47855806568095 0.20861913892519 15.999 > 121 122 O 0.93267518756429 0.47855806568095 0.20861913892519 15.999 > 121 123 O 0.36250225431093 0.80434131640774 0.83163126898136 15.999 > 123 124 O 0.86250225431093 0.80434131640774 0.83163126898136 15.999 > 123 125 O 0.11250225431093 0.80434131640774 0.66836873101864 15.999 > 125 126 O 0.61250225431093 0.80434131640774 0.66836873101864 15.999 > 125 127 O 0.14637283767327 0.05659090387540 0.58208636594158 15.999 > 127 128 O 0.64637283767327 0.05659090387540 0.58208636594158 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1683278 0.0000000 0.0000000 0.0000000 3.1781377 0.0000000 0.0000000 0.0000000 3.1341612 -------------------------- Born effective charges -------------------------- 1 Na 1.0669443 0.0547180 0.0125657 0.0035771 1.0579790 0.0323188 0.0160439 0.0355355 1.0597798 2 Na 1.0637275 -0.0556462 0.0109324 -0.0040866 1.0913705 -0.0023814 -0.0192852 -0.0067314 1.0764430 3 Na 1.0669443 0.0547180 -0.0125657 0.0035771 1.0579790 -0.0323188 -0.0160439 -0.0355355 1.0597798 4 Na 1.0637275 0.0556462 0.0109324 0.0040866 1.0913705 0.0023814 -0.0192852 0.0067314 1.0764430 5 Na 1.0669443 -0.0547180 0.0125657 -0.0035771 1.0579790 -0.0323188 0.0160439 -0.0355355 1.0597798 6 Na 1.0637275 -0.0556462 0.0109324 -0.0040866 1.0913705 -0.0023814 -0.0192852 -0.0067314 1.0764430 7 Na 1.0669443 -0.0547180 -0.0125657 -0.0035771 1.0579790 0.0323188 -0.0160439 0.0355355 1.0597798 8 Na 1.0669443 0.0547180 0.0125657 0.0035771 1.0579790 0.0323188 0.0160439 0.0355355 1.0597798 9 Na 1.0669443 0.0547180 -0.0125657 0.0035771 1.0579790 -0.0323188 -0.0160439 -0.0355355 1.0597798 10 Na 1.0637275 -0.0556462 -0.0109324 -0.0040866 1.0913705 0.0023814 0.0192852 0.0067314 1.0764430 11 Na 1.0669443 -0.0547180 0.0125657 -0.0035771 1.0579790 -0.0323188 0.0160439 -0.0355355 1.0597798 12 Na 1.0637275 0.0556462 0.0109324 0.0040866 1.0913705 0.0023814 -0.0192852 0.0067314 1.0764430 13 Na 1.0637275 -0.0556462 -0.0109324 -0.0040866 1.0913705 0.0023814 0.0192852 0.0067314 1.0764430 14 Na 1.0669443 -0.0547180 -0.0125657 -0.0035771 1.0579790 0.0323188 -0.0160439 0.0355355 1.0597798 15 Na 1.0637275 0.0556462 -0.0109324 0.0040866 1.0913705 -0.0023814 0.0192852 -0.0067314 1.0764430 16 Na 1.0637275 0.0556462 -0.0109324 0.0040866 1.0913705 -0.0023814 0.0192852 -0.0067314 1.0764430 17 Ga 2.6561814 0.1310329 -0.2487104 -0.0790383 2.6006828 0.2326806 0.3350415 -0.2907417 2.6217957 18 Ga 2.6561814 -0.1310329 -0.2487104 0.0790383 2.6006828 -0.2326806 0.3350415 0.2907417 2.6217957 19 Ga 2.5678933 -0.1009577 0.2924190 0.0716468 2.6199397 -0.2617889 -0.2346388 0.3075597 2.5771696 20 Ga 2.6561814 -0.1310329 0.2487104 0.0790383 2.6006828 0.2326806 -0.3350415 -0.2907417 2.6217957 21 Ga 2.5678933 0.1009577 -0.2924190 -0.0716468 2.6199397 -0.2617889 0.2346388 0.3075597 2.5771696 22 Ga 2.5678933 0.1009577 0.2924190 -0.0716468 2.6199397 0.2617889 -0.2346388 -0.3075597 2.5771696 23 Ga 2.6561814 0.1310329 0.2487104 -0.0790383 2.6006828 -0.2326806 -0.3350415 0.2907417 2.6217957 24 Ga 2.6561814 0.1310329 -0.2487104 -0.0790383 2.6006828 0.2326806 0.3350415 -0.2907417 2.6217957 25 Ga 2.5678933 -0.1009577 -0.2924190 0.0716468 2.6199397 0.2617889 0.2346388 -0.3075597 2.5771696 26 Ga 2.5678933 0.1009577 0.2924190 -0.0716468 2.6199397 0.2617889 -0.2346388 -0.3075597 2.5771696 27 Ga 2.5678933 -0.1009577 0.2924190 0.0716468 2.6199397 -0.2617889 -0.2346388 0.3075597 2.5771696 28 Ga 2.5678933 -0.1009577 -0.2924190 0.0716468 2.6199397 0.2617889 0.2346388 -0.3075597 2.5771696 29 Ga 2.6561814 0.1310329 0.2487104 -0.0790383 2.6006828 -0.2326806 -0.3350415 0.2907417 2.6217957 30 Ga 2.5678933 0.1009577 -0.2924190 -0.0716468 2.6199397 -0.2617889 0.2346388 0.3075597 2.5771696 31 Ga 2.6561814 -0.1310329 0.2487104 0.0790383 2.6006828 0.2326806 -0.3350415 -0.2907417 2.6217957 32 Ga 2.6561814 -0.1310329 -0.2487104 0.0790383 2.6006828 -0.2326806 0.3350415 0.2907417 2.6217957 33 O -1.3496702 -0.1517948 -0.0834393 -0.1477421 -2.3091408 -0.5418726 -0.1882586 -0.4910074 -1.8443915 34 O -2.2664392 -0.0775161 0.5266194 -0.0154275 -1.4262570 -0.1232922 0.4658354 -0.1007938 -1.8308067 35 O -2.2664392 0.0775161 -0.5266194 0.0154275 -1.4262570 -0.1232922 -0.4658354 -0.1007938 -1.8308067 36 O -2.2664392 0.0775161 0.5266194 0.0154275 -1.4262570 0.1232922 0.4658354 0.1007938 -1.8308067 37 O -1.4466809 -0.0308330 -0.1048759 -0.0809794 -2.2551056 0.4739212 -0.0899647 0.4355629 -1.8223167 38 O -2.2664392 0.0775161 -0.5266194 0.0154275 -1.4262570 -0.1232922 -0.4658354 -0.1007938 -1.8308067 39 O -1.4466809 0.0308330 -0.1048759 0.0809794 -2.2551056 -0.4739212 -0.0899647 -0.4355629 -1.8223167 40 O -2.2919561 0.1367343 0.4870648 0.1141354 -1.3794686 -0.1161149 0.4623234 -0.2515502 -1.8376733 41 O -1.4466809 0.0308330 -0.1048759 0.0809794 -2.2551056 -0.4739212 -0.0899647 -0.4355629 -1.8223167 42 O -2.2664392 -0.0775161 -0.5266194 -0.0154275 -1.4262570 0.1232922 -0.4658354 0.1007938 -1.8308067 43 O -2.2919561 -0.1367343 -0.4870648 -0.1141354 -1.3794686 -0.1161149 -0.4623234 -0.2515502 -1.8376733 44 O -2.2919561 0.1367343 0.4870648 0.1141354 -1.3794686 -0.1161149 0.4623234 -0.2515502 -1.8376733 45 O -2.2919561 -0.1367343 0.4870648 -0.1141354 -1.3794686 0.1161149 0.4623234 0.2515502 -1.8376733 46 O -1.3496702 -0.1517948 0.0834393 -0.1477421 -2.3091408 0.5418726 0.1882586 0.4910074 -1.8443915 47 O -1.4466809 -0.0308330 0.1048759 -0.0809794 -2.2551056 -0.4739212 0.0899647 -0.4355629 -1.8223167 48 O -1.4466809 0.0308330 0.1048759 0.0809794 -2.2551056 0.4739212 0.0899647 0.4355629 -1.8223167 49 O -2.2919561 0.1367343 -0.4870648 0.1141354 -1.3794686 0.1161149 -0.4623234 0.2515502 -1.8376733 50 O -2.2664392 -0.0775161 -0.5266194 -0.0154275 -1.4262570 0.1232922 -0.4658354 0.1007938 -1.8308067 51 O -1.3496702 0.1517948 -0.0834393 0.1477421 -2.3091408 0.5418726 -0.1882586 0.4910074 -1.8443915 52 O -1.3496702 -0.1517948 0.0834393 -0.1477421 -2.3091408 0.5418726 0.1882586 0.4910074 -1.8443915 53 O -1.3496702 -0.1517948 -0.0834393 -0.1477421 -2.3091408 -0.5418726 -0.1882586 -0.4910074 -1.8443915 54 O -1.4466809 -0.0308330 -0.1048759 -0.0809794 -2.2551056 0.4739212 -0.0899647 0.4355629 -1.8223167 55 O -2.2919561 -0.1367343 0.4870648 -0.1141354 -1.3794686 0.1161149 0.4623234 0.2515502 -1.8376733 56 O -2.2919561 0.1367343 -0.4870648 0.1141354 -1.3794686 0.1161149 -0.4623234 0.2515502 -1.8376733 57 O -1.4466809 -0.0308330 0.1048759 -0.0809794 -2.2551056 -0.4739212 0.0899647 -0.4355629 -1.8223167 58 O -2.2919561 -0.1367343 -0.4870648 -0.1141354 -1.3794686 -0.1161149 -0.4623234 -0.2515502 -1.8376733 59 O -2.2664392 0.0775161 0.5266194 0.0154275 -1.4262570 0.1232922 0.4658354 0.1007938 -1.8308067 60 O -1.3496702 0.1517948 0.0834393 0.1477421 -2.3091408 -0.5418726 0.1882586 -0.4910074 -1.8443915 61 O -2.2664392 -0.0775161 0.5266194 -0.0154275 -1.4262570 -0.1232922 0.4658354 -0.1007938 -1.8308067 62 O -1.3496702 0.1517948 -0.0834393 0.1477421 -2.3091408 0.5418726 -0.1882586 0.4910074 -1.8443915 63 O -1.3496702 0.1517948 0.0834393 0.1477421 -2.3091408 -0.5418726 0.1882586 -0.4910074 -1.8443915 64 O -1.4466809 0.0308330 0.1048759 0.0809794 -2.2551056 0.4739212 0.0899647 0.4355629 -1.8223167 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 9 5 3 ] 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: 0.44, Number of G-points: 309, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.980 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.875 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.207 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.378 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.782 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.413 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.620 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.203 ( 0.000 0.000 0.000) 0.000 4.216 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.313 ( 0.000 0.000 0.000) 0.000 4.436 ( 0.000 0.000 0.000) 0.000 4.483 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 4.523 ( 0.000 0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 4.670 ( 0.000 0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.735 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.782 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 4.845 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.173 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.367 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.503 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.558 ( 0.000 0.000 0.000) 0.000 5.620 ( 0.000 0.000 0.000) 0.000 5.699 ( 0.000 0.000 0.000) 0.000 5.715 ( 0.000 0.000 0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 5.793 ( 0.000 0.000 0.000) 0.000 5.865 ( 0.000 0.000 0.000) 0.000 6.015 ( 0.000 0.000 0.000) 0.000 6.051 ( 0.000 0.000 0.000) 0.000 6.110 ( 0.000 0.000 0.000) 0.000 6.136 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.241 ( 0.000 0.000 0.000) 0.000 6.250 ( 0.000 0.000 0.000) 0.000 6.266 ( 0.000 0.000 0.000) 0.000 6.326 ( 0.000 0.000 0.000) 0.000 6.421 ( 0.000 0.000 0.000) 0.000 6.456 ( 0.000 0.000 0.000) 0.000 6.545 ( 0.000 0.000 0.000) 0.000 6.582 ( 0.000 0.000 0.000) 0.000 6.649 ( 0.000 0.000 0.000) 0.000 6.764 ( 0.000 0.000 0.000) 0.000 6.862 ( 0.000 0.000 0.000) 0.000 6.889 ( 0.000 0.000 0.000) 0.000 7.025 ( 0.000 0.000 0.000) 0.000 7.026 ( 0.000 0.000 0.000) 0.000 7.039 ( 0.000 0.000 0.000) 0.000 7.043 ( 0.000 0.000 0.000) 0.000 7.131 ( 0.000 0.000 0.000) 0.000 7.239 ( 0.000 0.000 0.000) 0.000 7.253 ( 0.000 0.000 0.000) 0.000 7.365 ( 0.000 0.000 0.000) 0.000 7.376 ( 0.000 0.000 0.000) 0.000 7.377 ( 0.000 0.000 0.000) 0.000 7.449 ( 0.000 0.000 0.000) 0.000 7.485 ( 0.000 0.000 0.000) 0.000 7.565 ( 0.000 0.000 0.000) 0.000 7.624 ( 0.000 0.000 0.000) 0.000 7.664 ( 0.000 0.000 0.000) 0.000 7.665 ( 0.000 0.000 0.000) 0.000 7.674 ( 0.000 0.000 0.000) 0.000 7.819 ( 0.000 0.000 0.000) 0.000 7.821 ( 0.000 0.000 0.000) 0.000 7.887 ( 0.000 0.000 0.000) 0.000 7.924 ( 0.000 0.000 0.000) 0.000 8.022 ( 0.000 0.000 0.000) 0.000 8.067 ( 0.000 0.000 0.000) 0.000 8.072 ( 0.000 0.000 0.000) 0.000 8.185 ( 0.000 0.000 0.000) 0.000 8.190 ( 0.000 0.000 0.000) 0.000 8.198 ( 0.000 0.000 0.000) 0.000 8.277 ( 0.000 0.000 0.000) 0.000 8.300 ( 0.000 0.000 0.000) 0.000 8.401 ( 0.000 0.000 0.000) 0.000 8.562 ( 0.000 0.000 0.000) 0.000 8.657 ( 0.000 0.000 0.000) 0.000 8.719 ( 0.000 0.000 0.000) 0.000 8.812 ( 0.000 0.000 0.000) 0.000 8.832 ( 0.000 0.000 0.000) 0.000 8.895 ( 0.000 0.000 0.000) 0.000 8.986 ( 0.000 0.000 0.000) 0.000 9.120 ( 0.000 0.000 0.000) 0.000 9.228 ( 0.000 0.000 0.000) 0.000 9.273 ( 0.000 0.000 0.000) 0.000 9.327 ( 0.000 0.000 0.000) 0.000 9.352 ( 0.000 0.000 0.000) 0.000 9.470 ( 0.000 0.000 0.000) 0.000 9.559 ( 0.000 0.000 0.000) 0.000 9.871 ( 0.000 0.000 0.000) 0.000 9.964 ( 0.000 0.000 0.000) 0.000 10.145 ( 0.000 0.000 0.000) 0.000 12.648 ( 0.000 0.000 0.000) 0.000 12.712 ( 0.000 0.000 0.000) 0.000 12.742 ( 0.000 0.000 0.000) 0.000 12.822 ( 0.000 0.000 0.000) 0.000 12.884 ( 0.000 0.000 0.000) 0.000 12.961 ( 0.000 0.000 0.000) 0.000 13.009 ( 0.000 0.000 0.000) 0.000 13.142 ( 0.000 0.000 0.000) 0.000 13.182 ( 0.000 0.000 0.000) 0.000 13.324 ( 0.000 0.000 0.000) 0.000 13.533 ( 0.000 0.000 0.000) 0.000 13.787 ( 0.000 0.000 0.000) 0.000 13.898 ( 0.000 0.000 0.000) 0.000 14.024 ( 0.000 0.000 0.000) 0.000 14.149 ( 0.000 0.000 0.000) 0.000 14.332 ( 0.000 0.000 0.000) 0.000 14.461 ( 0.000 0.000 0.000) 0.000 14.570 ( 0.000 0.000 0.000) 0.000 14.647 ( 0.000 0.000 0.000) 0.000 14.649 ( 0.000 0.000 0.000) 0.000 14.670 ( 0.000 0.000 0.000) 0.000 14.883 ( 0.000 0.000 0.000) 0.000 15.029 ( 0.000 0.000 0.000) 0.000 15.072 ( 0.000 0.000 0.000) 0.000 15.468 ( 0.000 0.000 0.000) 0.000 15.482 ( 0.000 0.000 0.000) 0.000 15.491 ( 0.000 0.000 0.000) 0.000 15.508 ( 0.000 0.000 0.000) 0.000 15.812 ( 0.000 0.000 0.000) 0.000 15.846 ( 0.000 0.000 0.000) 0.000 15.987 ( 0.000 0.000 0.000) 0.000 16.142 ( 0.000 0.000 0.000) 0.000 18.799 ( 0.000 0.000 0.000) 0.000 18.804 ( 0.000 0.000 0.000) 0.000 18.976 ( 0.000 0.000 0.000) 0.000 19.010 ( 0.000 0.000 0.000) 0.000 19.044 ( 0.000 0.000 0.000) 0.000 19.072 ( 0.000 0.000 0.000) 0.000 19.087 ( 0.000 0.000 0.000) 0.000 19.115 ( 0.000 0.000 0.000) 0.000 19.178 ( 0.000 0.000 0.000) 0.000 19.406 ( 0.000 0.000 0.000) 0.000 19.449 ( 0.000 0.000 0.000) 0.000 19.482 ( 0.000 0.000 0.000) 0.000 19.676 ( 0.000 0.000 0.000) 0.000 19.692 ( 0.000 0.000 0.000) 0.000 19.738 ( 0.000 0.000 0.000) 0.000 19.751 ( 0.000 0.000 0.000) 0.000 19.822 ( 0.000 0.000 0.000) 0.000 21.169 ( 0.000 0.000 0.000) 0.000 21.289 ( 0.000 0.000 0.000) 0.000 21.378 ( 0.000 0.000 0.000) 0.000 21.505 ( 0.000 0.000 0.000) 0.000 21.646 ( 0.000 0.000 0.000) 0.000 21.646 ( 0.000 0.000 0.000) 0.000 21.702 ( 0.000 0.000 0.000) 0.000 21.715 ( 0.000 0.000 0.000) 0.000 21.728 ( 0.000 0.000 0.000) 0.000 21.843 ( 0.000 0.000 0.000) 0.000 21.893 ( 0.000 0.000 0.000) 0.000 21.908 ( 0.000 0.000 0.000) 0.000 21.947 ( 0.000 0.000 0.000) 0.000 22.060 ( 0.000 0.000 0.000) 0.000 22.077 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 21.106 0.000 0.000) 21.106 0.730 ( 33.963 0.000 0.000) 33.963 1.142 ( 52.666 0.000 0.000) 52.666 1.147 ( 14.704 0.000 0.000) 14.704 1.562 ( 3.508 0.000 0.000) 3.508 1.643 ( -16.473 0.000 0.000) 16.473 1.820 ( 6.358 0.000 0.000) 6.358 2.142 ( 0.750 0.000 0.000) 0.750 2.188 ( -10.167 0.000 0.000) 10.167 2.220 ( -4.653 0.000 0.000) 4.653 2.223 ( 4.004 0.000 0.000) 4.004 2.255 ( 1.558 0.000 0.000) 1.558 2.382 ( -0.950 0.000 0.000) 0.950 2.445 ( 7.891 0.000 0.000) 7.891 2.585 ( -0.111 0.000 0.000) 0.111 2.817 ( 19.544 0.000 0.000) 19.544 2.843 ( 0.347 0.000 0.000) 0.347 2.894 ( 8.340 0.000 0.000) 8.340 3.097 ( 5.825 0.000 0.000) 5.825 3.100 ( 8.790 0.000 0.000) 8.790 3.104 ( 0.421 0.000 0.000) 0.421 3.123 ( 4.173 0.000 0.000) 4.173 3.313 ( -8.981 0.000 0.000) 8.981 3.391 ( -5.957 0.000 0.000) 5.957 3.454 ( -6.837 0.000 0.000) 6.837 3.473 ( -18.353 0.000 0.000) 18.353 3.558 ( -6.508 0.000 0.000) 6.508 3.580 ( -2.029 0.000 0.000) 2.029 3.656 ( 1.261 0.000 0.000) 1.261 3.857 ( 2.927 0.000 0.000) 2.927 3.876 ( 3.483 0.000 0.000) 3.483 3.926 ( -9.120 0.000 0.000) 9.120 4.168 ( -5.916 0.000 0.000) 5.916 4.206 ( -8.682 0.000 0.000) 8.682 4.298 ( -0.104 0.000 0.000) 0.104 4.305 ( -6.078 0.000 0.000) 6.078 4.340 ( -2.894 0.000 0.000) 2.894 4.364 ( -19.805 0.000 0.000) 19.805 4.391 ( 2.493 0.000 0.000) 2.493 4.483 ( -1.250 0.000 0.000) 1.250 4.512 ( -3.154 0.000 0.000) 3.154 4.583 ( -18.017 0.000 0.000) 18.017 4.623 ( -13.912 0.000 0.000) 13.912 4.630 ( -7.486 0.000 0.000) 7.486 4.764 ( 2.289 0.000 0.000) 2.289 4.826 ( 0.352 0.000 0.000) 0.352 4.832 ( 8.035 0.000 0.000) 8.035 4.913 ( 10.337 0.000 0.000) 10.337 4.953 ( 4.629 0.000 0.000) 4.629 5.113 ( 0.818 0.000 0.000) 0.818 5.134 ( -4.612 0.000 0.000) 4.612 5.230 ( -11.359 0.000 0.000) 11.359 5.278 ( -7.972 0.000 0.000) 7.972 5.326 ( 2.502 0.000 0.000) 2.502 5.373 ( -9.971 0.000 0.000) 9.971 5.411 ( -5.204 0.000 0.000) 5.204 5.563 ( -8.073 0.000 0.000) 8.073 5.584 ( -13.733 0.000 0.000) 13.733 5.652 ( -7.137 0.000 0.000) 7.137 5.677 ( 3.353 0.000 0.000) 3.353 5.716 ( -7.113 0.000 0.000) 7.113 5.775 ( 6.186 0.000 0.000) 6.186 5.854 ( -11.603 0.000 0.000) 11.603 5.878 ( -2.321 0.000 0.000) 2.321 5.900 ( 4.775 0.000 0.000) 4.775 5.984 ( -10.572 0.000 0.000) 10.572 6.032 ( 5.023 0.000 0.000) 5.023 6.052 ( -12.077 0.000 0.000) 12.077 6.076 ( -9.515 0.000 0.000) 9.515 6.198 ( -4.176 0.000 0.000) 4.176 6.239 ( -4.058 0.000 0.000) 4.058 6.281 ( -4.030 0.000 0.000) 4.030 6.292 ( -1.673 0.000 0.000) 1.673 6.296 ( 8.603 0.000 0.000) 8.603 6.338 ( -7.601 0.000 0.000) 7.601 6.500 ( -4.707 0.000 0.000) 4.707 6.651 ( -8.763 0.000 0.000) 8.763 6.750 ( 6.945 0.000 0.000) 6.945 6.783 ( -2.189 0.000 0.000) 2.189 6.788 ( 10.153 0.000 0.000) 10.153 6.934 ( 4.324 0.000 0.000) 4.324 6.978 ( -6.169 0.000 0.000) 6.169 7.051 ( -5.686 0.000 0.000) 5.686 7.100 ( 1.885 0.000 0.000) 1.885 7.154 ( 6.926 0.000 0.000) 6.926 7.202 ( 8.204 0.000 0.000) 8.204 7.224 ( -0.360 0.000 0.000) 0.360 7.260 ( 0.006 0.000 0.000) 0.006 7.284 ( -5.810 0.000 0.000) 5.810 7.368 ( -0.232 0.000 0.000) 0.232 7.371 ( -4.351 0.000 0.000) 4.351 7.430 ( -1.910 0.000 0.000) 1.910 7.527 ( -10.508 0.000 0.000) 10.508 7.550 ( 6.748 0.000 0.000) 6.748 7.573 ( 2.859 0.000 0.000) 2.859 7.687 ( -0.738 0.000 0.000) 0.738 7.714 ( 5.235 0.000 0.000) 5.235 7.739 ( 4.911 0.000 0.000) 4.911 7.846 ( 4.563 0.000 0.000) 4.563 7.878 ( -10.695 0.000 0.000) 10.695 7.935 ( 8.373 0.000 0.000) 8.373 8.005 ( 7.094 0.000 0.000) 7.094 8.103 ( 14.293 0.000 0.000) 14.293 8.128 ( 4.803 0.000 0.000) 4.803 8.176 ( -0.095 0.000 0.000) 0.095 8.180 ( 9.905 0.000 0.000) 9.905 8.191 ( 1.764 0.000 0.000) 1.764 8.375 ( 2.823 0.000 0.000) 2.823 8.407 ( 6.996 0.000 0.000) 6.996 8.443 ( 10.258 0.000 0.000) 10.258 8.621 ( 1.299 0.000 0.000) 1.299 8.647 ( 6.883 0.000 0.000) 6.883 8.765 ( 4.080 0.000 0.000) 4.080 8.851 ( -2.893 0.000 0.000) 2.893 8.852 ( 3.086 0.000 0.000) 3.086 8.859 ( 3.113 0.000 0.000) 3.113 8.963 ( -2.272 0.000 0.000) 2.272 8.982 ( 8.952 0.000 0.000) 8.952 9.145 ( 4.976 0.000 0.000) 4.976 9.166 ( -8.699 0.000 0.000) 8.699 9.240 ( 0.812 0.000 0.000) 0.812 9.285 ( -3.212 0.000 0.000) 3.212 9.579 ( 8.805 0.000 0.000) 8.805 9.582 ( 1.666 0.000 0.000) 1.666 9.771 ( -6.856 0.000 0.000) 6.856 9.967 ( 0.288 0.000 0.000) 0.288 10.241 ( -0.865 0.000 0.000) 0.865 10.250 ( 6.922 0.000 0.000) 6.922 12.777 ( 6.349 0.000 0.000) 6.349 12.777 ( 5.418 0.000 0.000) 5.418 12.863 ( 10.086 0.000 0.000) 10.086 12.881 ( -0.225 0.000 0.000) 0.225 12.904 ( 6.942 0.000 0.000) 6.942 12.961 ( -0.003 0.000 0.000) 0.003 13.079 ( 6.421 0.000 0.000) 6.421 13.148 ( 0.837 0.000 0.000) 0.837 13.368 ( 4.754 0.000 0.000) 4.754 13.546 ( 1.164 0.000 0.000) 1.164 13.591 ( 1.642 0.000 0.000) 1.642 13.826 ( 3.523 0.000 0.000) 3.523 13.933 ( 3.157 0.000 0.000) 3.157 14.100 ( 6.981 0.000 0.000) 6.981 14.135 ( -1.260 0.000 0.000) 1.260 14.339 ( 0.530 0.000 0.000) 0.530 14.476 ( 1.205 0.000 0.000) 1.205 14.616 ( -2.591 0.000 0.000) 2.591 14.631 ( -0.976 0.000 0.000) 0.976 14.689 ( 1.560 0.000 0.000) 1.560 14.826 ( -4.295 0.000 0.000) 4.295 14.873 ( -1.584 0.000 0.000) 1.584 14.973 ( -9.047 0.000 0.000) 9.047 15.089 ( 4.552 0.000 0.000) 4.552 15.370 ( -11.801 0.000 0.000) 11.801 15.464 ( -2.599 0.000 0.000) 2.599 15.491 ( 1.820 0.000 0.000) 1.820 15.777 ( -1.233 0.000 0.000) 1.233 15.939 ( 6.832 0.000 0.000) 6.832 15.978 ( -0.986 0.000 0.000) 0.986 16.073 ( 4.850 0.000 0.000) 4.850 16.161 ( 1.426 0.000 0.000) 1.426 18.790 ( -0.667 0.000 0.000) 0.667 18.802 ( -0.155 0.000 0.000) 0.155 18.949 ( -1.836 0.000 0.000) 1.836 18.992 ( -1.625 0.000 0.000) 1.625 19.027 ( -1.762 0.000 0.000) 1.762 19.070 ( -1.524 0.000 0.000) 1.524 19.083 ( 0.719 0.000 0.000) 0.719 19.114 ( -1.823 0.000 0.000) 1.823 19.214 ( 3.739 0.000 0.000) 3.739 19.462 ( 0.813 0.000 0.000) 0.813 19.531 ( 4.270 0.000 0.000) 4.270 19.657 ( -2.753 0.000 0.000) 2.753 19.660 ( -1.377 0.000 0.000) 1.377 19.737 ( -1.295 0.000 0.000) 1.295 19.744 ( 0.123 0.000 0.000) 0.123 19.806 ( -1.434 0.000 0.000) 1.434 21.080 ( 2.238 0.000 0.000) 2.238 21.303 ( 1.352 0.000 0.000) 1.352 21.365 ( -0.934 0.000 0.000) 0.934 21.511 ( 0.439 0.000 0.000) 0.439 21.601 ( -1.429 0.000 0.000) 1.429 21.630 ( -2.377 0.000 0.000) 2.377 21.657 ( 0.966 0.000 0.000) 0.966 21.716 ( 0.116 0.000 0.000) 0.116 21.716 ( 1.166 0.000 0.000) 1.166 21.725 ( -0.293 0.000 0.000) 0.293 21.788 ( -2.921 0.000 0.000) 2.921 21.887 ( -4.277 0.000 0.000) 4.277 21.921 ( 0.218 0.000 0.000) 0.218 22.006 ( -1.309 0.000 0.000) 1.309 22.055 ( -0.405 0.000 0.000) 0.405 22.097 ( 0.913 0.000 0.000) 0.913 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 18.189 0.000 0.000) 18.189 1.350 ( -8.159 0.000 0.000) 8.159 1.363 ( 23.681 0.000 0.000) 23.681 1.561 ( 25.616 0.000 0.000) 25.616 1.623 ( -0.022 0.000 0.000) 0.022 1.809 ( -1.467 0.000 0.000) 1.467 1.947 ( -11.820 0.000 0.000) 11.820 2.101 ( -5.703 0.000 0.000) 5.703 2.152 ( 10.966 0.000 0.000) 10.966 2.205 ( 4.979 0.000 0.000) 4.979 2.232 ( 19.335 0.000 0.000) 19.335 2.353 ( 6.484 0.000 0.000) 6.484 2.366 ( -0.010 0.000 0.000) 0.010 2.622 ( 7.386 0.000 0.000) 7.386 2.780 ( 16.533 0.000 0.000) 16.533 2.923 ( -1.256 0.000 0.000) 1.256 2.967 ( -4.264 0.000 0.000) 4.264 3.013 ( -9.467 0.000 0.000) 9.467 3.018 ( -14.521 0.000 0.000) 14.521 3.051 ( -2.613 0.000 0.000) 2.613 3.101 ( 6.743 0.000 0.000) 6.743 3.128 ( -17.619 0.000 0.000) 17.619 3.246 ( -3.218 0.000 0.000) 3.218 3.268 ( 5.752 0.000 0.000) 5.752 3.366 ( 14.533 0.000 0.000) 14.533 3.385 ( -7.792 0.000 0.000) 7.792 3.501 ( 22.694 0.000 0.000) 22.694 3.620 ( 6.649 0.000 0.000) 6.649 3.718 ( 4.113 0.000 0.000) 4.113 3.841 ( -3.580 0.000 0.000) 3.580 3.862 ( -6.576 0.000 0.000) 6.576 3.954 ( -16.179 0.000 0.000) 16.179 3.997 ( -9.698 0.000 0.000) 9.698 4.032 ( -5.381 0.000 0.000) 5.381 4.047 ( -8.017 0.000 0.000) 8.017 4.080 ( 2.876 0.000 0.000) 2.876 4.113 ( -11.130 0.000 0.000) 11.130 4.233 ( -7.854 0.000 0.000) 7.854 4.275 ( -8.451 0.000 0.000) 8.451 4.434 ( -8.815 0.000 0.000) 8.815 4.466 ( 0.718 0.000 0.000) 0.718 4.475 ( 0.046 0.000 0.000) 0.046 4.485 ( -2.139 0.000 0.000) 2.139 4.509 ( 7.642 0.000 0.000) 7.642 4.742 ( -2.353 0.000 0.000) 2.353 4.826 ( -16.219 0.000 0.000) 16.219 4.859 ( 2.067 0.000 0.000) 2.067 4.925 ( -14.559 0.000 0.000) 14.559 4.933 ( -6.597 0.000 0.000) 6.597 5.007 ( -4.131 0.000 0.000) 4.131 5.012 ( -10.467 0.000 0.000) 10.467 5.065 ( -0.641 0.000 0.000) 0.641 5.083 ( -10.608 0.000 0.000) 10.608 5.169 ( -8.530 0.000 0.000) 8.530 5.262 ( -6.276 0.000 0.000) 6.276 5.298 ( -3.332 0.000 0.000) 3.332 5.329 ( -6.647 0.000 0.000) 6.647 5.398 ( -12.387 0.000 0.000) 12.387 5.400 ( -4.015 0.000 0.000) 4.015 5.501 ( -14.644 0.000 0.000) 14.644 5.633 ( -14.975 0.000 0.000) 14.975 5.714 ( -0.380 0.000 0.000) 0.380 5.744 ( -10.551 0.000 0.000) 10.551 5.769 ( -5.408 0.000 0.000) 5.408 5.792 ( 1.292 0.000 0.000) 1.292 5.821 ( -2.391 0.000 0.000) 2.391 5.937 ( -2.635 0.000 0.000) 2.635 6.074 ( -3.866 0.000 0.000) 3.866 6.118 ( -6.721 0.000 0.000) 6.721 6.142 ( -1.306 0.000 0.000) 1.306 6.149 ( -6.889 0.000 0.000) 6.889 6.204 ( 8.016 0.000 0.000) 8.016 6.265 ( -0.201 0.000 0.000) 0.201 6.333 ( 7.245 0.000 0.000) 7.245 6.422 ( -10.054 0.000 0.000) 10.054 6.442 ( -0.276 0.000 0.000) 0.276 6.487 ( 5.881 0.000 0.000) 5.881 6.661 ( -15.848 0.000 0.000) 15.848 6.736 ( -5.042 0.000 0.000) 5.042 6.804 ( -4.138 0.000 0.000) 4.138 6.852 ( 2.411 0.000 0.000) 2.411 7.069 ( 7.417 0.000 0.000) 7.417 7.075 ( -2.112 0.000 0.000) 2.112 7.122 ( -4.302 0.000 0.000) 4.302 7.150 ( -3.912 0.000 0.000) 3.912 7.189 ( -3.132 0.000 0.000) 3.132 7.220 ( 1.398 0.000 0.000) 1.398 7.247 ( -0.917 0.000 0.000) 0.917 7.289 ( -2.669 0.000 0.000) 2.669 7.307 ( -3.920 0.000 0.000) 3.920 7.331 ( 0.953 0.000 0.000) 0.953 7.394 ( 0.607 0.000 0.000) 0.607 7.419 ( 4.131 0.000 0.000) 4.131 7.567 ( -9.956 0.000 0.000) 9.956 7.658 ( -1.776 0.000 0.000) 1.776 7.691 ( 4.822 0.000 0.000) 4.822 7.749 ( 5.087 0.000 0.000) 5.087 7.798 ( 4.251 0.000 0.000) 4.251 7.867 ( 6.215 0.000 0.000) 6.215 7.980 ( 6.034 0.000 0.000) 6.034 8.122 ( 9.163 0.000 0.000) 9.163 8.180 ( 8.785 0.000 0.000) 8.785 8.225 ( 5.497 0.000 0.000) 5.497 8.237 ( 5.232 0.000 0.000) 5.232 8.247 ( 2.714 0.000 0.000) 2.714 8.311 ( 8.628 0.000 0.000) 8.628 8.428 ( 3.724 0.000 0.000) 3.724 8.525 ( 16.439 0.000 0.000) 16.439 8.594 ( 6.679 0.000 0.000) 6.679 8.679 ( 11.182 0.000 0.000) 11.182 8.695 ( -3.236 0.000 0.000) 3.236 8.738 ( 10.017 0.000 0.000) 10.017 8.852 ( -8.425 0.000 0.000) 8.425 8.861 ( 4.348 0.000 0.000) 4.348 8.907 ( 0.638 0.000 0.000) 0.638 8.911 ( 8.892 0.000 0.000) 8.892 8.965 ( 6.616 0.000 0.000) 6.616 9.016 ( -2.735 0.000 0.000) 2.735 9.024 ( -1.182 0.000 0.000) 1.182 9.236 ( -0.505 0.000 0.000) 0.505 9.252 ( 0.286 0.000 0.000) 0.286 9.365 ( 11.459 0.000 0.000) 11.459 9.616 ( 1.421 0.000 0.000) 1.421 9.630 ( -6.543 0.000 0.000) 6.543 9.783 ( 10.021 0.000 0.000) 10.021 9.981 ( 1.237 0.000 0.000) 1.237 10.218 ( -1.182 0.000 0.000) 1.182 10.365 ( 3.511 0.000 0.000) 3.511 12.879 ( 0.171 0.000 0.000) 0.171 12.884 ( 3.589 0.000 0.000) 3.589 12.953 ( 8.607 0.000 0.000) 8.607 12.956 ( -0.589 0.000 0.000) 0.589 13.069 ( 6.303 0.000 0.000) 6.303 13.072 ( 8.702 0.000 0.000) 8.702 13.245 ( 11.931 0.000 0.000) 11.931 13.258 ( 10.000 0.000 0.000) 10.000 13.551 ( 12.629 0.000 0.000) 12.629 13.576 ( 1.477 0.000 0.000) 1.477 13.652 ( 4.407 0.000 0.000) 4.407 13.918 ( 4.732 0.000 0.000) 4.732 13.986 ( -0.490 0.000 0.000) 0.490 14.140 ( 4.036 0.000 0.000) 4.036 14.291 ( 10.230 0.000 0.000) 10.230 14.342 ( -0.562 0.000 0.000) 0.562 14.493 ( -0.014 0.000 0.000) 0.014 14.572 ( -0.942 0.000 0.000) 0.942 14.631 ( 1.070 0.000 0.000) 1.070 14.719 ( 0.861 0.000 0.000) 0.861 14.732 ( -4.338 0.000 0.000) 4.338 14.737 ( -12.039 0.000 0.000) 12.039 14.835 ( -1.575 0.000 0.000) 1.575 15.090 ( -13.640 0.000 0.000) 13.640 15.189 ( 4.598 0.000 0.000) 4.598 15.386 ( -4.623 0.000 0.000) 4.623 15.542 ( 1.996 0.000 0.000) 1.996 15.749 ( -2.270 0.000 0.000) 2.270 15.964 ( -0.001 0.000 0.000) 0.001 16.068 ( 4.711 0.000 0.000) 4.711 16.141 ( 1.701 0.000 0.000) 1.701 16.185 ( 0.588 0.000 0.000) 0.588 18.780 ( -0.178 0.000 0.000) 0.178 18.801 ( 0.099 0.000 0.000) 0.099 18.915 ( -1.581 0.000 0.000) 1.581 18.947 ( -2.426 0.000 0.000) 2.426 18.981 ( -1.982 0.000 0.000) 1.982 19.026 ( -2.595 0.000 0.000) 2.595 19.056 ( -3.468 0.000 0.000) 3.468 19.090 ( -0.200 0.000 0.000) 0.200 19.318 ( 5.630 0.000 0.000) 5.630 19.477 ( 0.521 0.000 0.000) 0.521 19.591 ( -3.279 0.000 0.000) 3.279 19.625 ( 4.049 0.000 0.000) 4.049 19.626 ( -1.717 0.000 0.000) 1.717 19.703 ( -1.842 0.000 0.000) 1.842 19.738 ( -0.663 0.000 0.000) 0.663 19.767 ( -2.167 0.000 0.000) 2.167 21.146 ( 4.012 0.000 0.000) 4.012 21.342 ( 2.132 0.000 0.000) 2.132 21.350 ( -0.288 0.000 0.000) 0.288 21.516 ( -0.140 0.000 0.000) 0.140 21.543 ( -4.650 0.000 0.000) 4.650 21.569 ( -1.299 0.000 0.000) 1.299 21.678 ( 0.627 0.000 0.000) 0.627 21.717 ( -0.271 0.000 0.000) 0.271 21.719 ( 0.194 0.000 0.000) 0.194 21.720 ( -2.954 0.000 0.000) 2.954 21.773 ( 0.873 0.000 0.000) 0.873 21.795 ( -1.678 0.000 0.000) 1.678 21.937 ( 0.925 0.000 0.000) 0.925 21.975 ( -1.396 0.000 0.000) 1.396 22.043 ( -0.739 0.000 0.000) 0.739 22.095 ( -1.056 0.000 0.000) 1.056 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 7.138 0.000 0.000) 7.138 1.317 ( 3.247 0.000 0.000) 3.247 1.465 ( -13.955 0.000 0.000) 13.955 1.667 ( -10.492 0.000 0.000) 10.492 1.708 ( 9.779 0.000 0.000) 9.779 1.841 ( 6.775 0.000 0.000) 6.775 1.936 ( -10.241 0.000 0.000) 10.241 2.038 ( -2.174 0.000 0.000) 2.174 2.095 ( 12.598 0.000 0.000) 12.598 2.295 ( 8.737 0.000 0.000) 8.737 2.397 ( 3.272 0.000 0.000) 3.272 2.469 ( 2.491 0.000 0.000) 2.491 2.593 ( -1.833 0.000 0.000) 1.833 2.633 ( -15.990 0.000 0.000) 15.990 2.646 ( -3.800 0.000 0.000) 3.800 2.789 ( -8.629 0.000 0.000) 8.629 2.805 ( -7.749 0.000 0.000) 7.749 2.896 ( -2.261 0.000 0.000) 2.261 3.032 ( 11.851 0.000 0.000) 11.851 3.100 ( 12.513 0.000 0.000) 12.513 3.224 ( -2.899 0.000 0.000) 2.899 3.227 ( 1.422 0.000 0.000) 1.422 3.238 ( 0.887 0.000 0.000) 0.887 3.249 ( -6.580 0.000 0.000) 6.580 3.281 ( 5.528 0.000 0.000) 5.528 3.566 ( 3.428 0.000 0.000) 3.428 3.612 ( -10.307 0.000 0.000) 10.307 3.647 ( -2.933 0.000 0.000) 2.933 3.685 ( -6.603 0.000 0.000) 6.603 3.718 ( -4.548 0.000 0.000) 4.548 3.840 ( 3.979 0.000 0.000) 3.979 3.912 ( 10.281 0.000 0.000) 10.281 3.928 ( -0.547 0.000 0.000) 0.547 3.983 ( 10.033 0.000 0.000) 10.033 4.048 ( -14.242 0.000 0.000) 14.242 4.075 ( -1.804 0.000 0.000) 1.804 4.111 ( 19.660 0.000 0.000) 19.660 4.193 ( -11.062 0.000 0.000) 11.062 4.239 ( 10.966 0.000 0.000) 10.966 4.286 ( 7.700 0.000 0.000) 7.700 4.406 ( -5.208 0.000 0.000) 5.208 4.422 ( -6.253 0.000 0.000) 6.253 4.456 ( -9.614 0.000 0.000) 9.614 4.494 ( -0.489 0.000 0.000) 0.489 4.582 ( 0.614 0.000 0.000) 0.614 4.677 ( -7.485 0.000 0.000) 7.485 4.722 ( -13.015 0.000 0.000) 13.015 4.751 ( -10.261 0.000 0.000) 10.261 4.815 ( -1.739 0.000 0.000) 1.739 4.842 ( -0.427 0.000 0.000) 0.427 4.919 ( 3.522 0.000 0.000) 3.522 4.927 ( -0.095 0.000 0.000) 0.095 5.018 ( -3.156 0.000 0.000) 3.156 5.037 ( -4.879 0.000 0.000) 4.879 5.132 ( -8.603 0.000 0.000) 8.603 5.137 ( -9.753 0.000 0.000) 9.753 5.156 ( -5.717 0.000 0.000) 5.717 5.253 ( -8.496 0.000 0.000) 8.496 5.308 ( 3.368 0.000 0.000) 3.368 5.415 ( 0.699 0.000 0.000) 0.699 5.494 ( -12.362 0.000 0.000) 12.362 5.520 ( 3.147 0.000 0.000) 3.147 5.655 ( -2.429 0.000 0.000) 2.429 5.687 ( -3.378 0.000 0.000) 3.378 5.773 ( -2.248 0.000 0.000) 2.248 5.775 ( -13.363 0.000 0.000) 13.363 5.846 ( -0.941 0.000 0.000) 0.941 5.872 ( -12.153 0.000 0.000) 12.153 5.940 ( -12.240 0.000 0.000) 12.240 5.991 ( -2.027 0.000 0.000) 2.027 6.097 ( 1.303 0.000 0.000) 1.303 6.184 ( -8.108 0.000 0.000) 8.108 6.307 ( -4.055 0.000 0.000) 4.055 6.321 ( -13.374 0.000 0.000) 13.374 6.398 ( 8.064 0.000 0.000) 8.064 6.443 ( -8.001 0.000 0.000) 8.001 6.453 ( -10.428 0.000 0.000) 10.428 6.542 ( 10.818 0.000 0.000) 10.818 6.587 ( -0.129 0.000 0.000) 0.129 6.865 ( 4.450 0.000 0.000) 4.450 6.866 ( -0.332 0.000 0.000) 0.332 6.886 ( -9.500 0.000 0.000) 9.500 7.036 ( -3.879 0.000 0.000) 3.879 7.084 ( 2.741 0.000 0.000) 2.741 7.111 ( -5.816 0.000 0.000) 5.816 7.165 ( -5.412 0.000 0.000) 5.412 7.201 ( 4.197 0.000 0.000) 4.197 7.259 ( 1.659 0.000 0.000) 1.659 7.268 ( 0.857 0.000 0.000) 0.857 7.302 ( -2.037 0.000 0.000) 2.037 7.374 ( 3.300 0.000 0.000) 3.300 7.396 ( -3.284 0.000 0.000) 3.284 7.461 ( 0.085 0.000 0.000) 0.085 7.466 ( 4.297 0.000 0.000) 4.297 7.591 ( -4.469 0.000 0.000) 4.469 7.729 ( -0.843 0.000 0.000) 0.843 7.894 ( 7.027 0.000 0.000) 7.027 7.909 ( 5.716 0.000 0.000) 5.716 7.966 ( 3.110 0.000 0.000) 3.110 8.087 ( 4.879 0.000 0.000) 4.879 8.275 ( -1.260 0.000 0.000) 1.260 8.276 ( 3.209 0.000 0.000) 3.209 8.323 ( 6.239 0.000 0.000) 6.239 8.343 ( 6.157 0.000 0.000) 6.157 8.429 ( 11.405 0.000 0.000) 11.405 8.489 ( 7.778 0.000 0.000) 7.778 8.494 ( 1.953 0.000 0.000) 1.953 8.633 ( -1.600 0.000 0.000) 1.600 8.660 ( -8.137 0.000 0.000) 8.137 8.691 ( 3.335 0.000 0.000) 3.335 8.749 ( 4.712 0.000 0.000) 4.712 8.839 ( 1.865 0.000 0.000) 1.865 8.907 ( 0.970 0.000 0.000) 0.970 8.947 ( 4.503 0.000 0.000) 4.503 8.967 ( 10.130 0.000 0.000) 10.130 8.999 ( -0.930 0.000 0.000) 0.930 9.050 ( 4.783 0.000 0.000) 4.783 9.090 ( 7.032 0.000 0.000) 7.032 9.116 ( 6.917 0.000 0.000) 6.917 9.250 ( -0.768 0.000 0.000) 0.768 9.268 ( 2.811 0.000 0.000) 2.811 9.496 ( -6.066 0.000 0.000) 6.066 9.550 ( 6.024 0.000 0.000) 6.024 9.638 ( 0.710 0.000 0.000) 0.710 9.991 ( 9.772 0.000 0.000) 9.772 10.023 ( 2.711 0.000 0.000) 2.711 10.190 ( -1.584 0.000 0.000) 1.584 10.391 ( -1.040 0.000 0.000) 1.040 12.892 ( 1.074 0.000 0.000) 1.074 12.920 ( 0.349 0.000 0.000) 0.349 12.939 ( -0.917 0.000 0.000) 0.917 13.015 ( -1.166 0.000 0.000) 1.166 13.251 ( 10.886 0.000 0.000) 10.886 13.258 ( 8.800 0.000 0.000) 8.800 13.458 ( 7.988 0.000 0.000) 7.988 13.578 ( 17.257 0.000 0.000) 17.257 13.597 ( 0.281 0.000 0.000) 0.281 13.777 ( 7.534 0.000 0.000) 7.534 13.831 ( 10.726 0.000 0.000) 10.726 13.920 ( -4.042 0.000 0.000) 4.042 14.021 ( 6.823 0.000 0.000) 6.823 14.288 ( 8.309 0.000 0.000) 8.309 14.301 ( -3.778 0.000 0.000) 3.778 14.439 ( -9.813 0.000 0.000) 9.813 14.463 ( 4.559 0.000 0.000) 4.559 14.499 ( -3.939 0.000 0.000) 3.939 14.587 ( 1.288 0.000 0.000) 1.288 14.659 ( -1.708 0.000 0.000) 1.708 14.704 ( -3.305 0.000 0.000) 3.305 14.705 ( 4.148 0.000 0.000) 4.148 14.837 ( -9.359 0.000 0.000) 9.359 14.841 ( 2.627 0.000 0.000) 2.627 15.278 ( 4.103 0.000 0.000) 4.103 15.294 ( -3.213 0.000 0.000) 3.213 15.544 ( -2.165 0.000 0.000) 2.165 15.665 ( -5.804 0.000 0.000) 5.804 15.985 ( 1.949 0.000 0.000) 1.949 16.123 ( 0.585 0.000 0.000) 0.585 16.156 ( 0.107 0.000 0.000) 0.107 16.183 ( -0.648 0.000 0.000) 0.648 18.782 ( 0.351 0.000 0.000) 0.351 18.808 ( 0.632 0.000 0.000) 0.632 18.870 ( -2.532 0.000 0.000) 2.532 18.898 ( -2.186 0.000 0.000) 2.186 18.967 ( 0.568 0.000 0.000) 0.568 18.969 ( -2.668 0.000 0.000) 2.668 18.982 ( -3.308 0.000 0.000) 3.308 19.072 ( -1.436 0.000 0.000) 1.436 19.431 ( 4.891 0.000 0.000) 4.891 19.483 ( 0.023 0.000 0.000) 0.023 19.529 ( -2.490 0.000 0.000) 2.490 19.594 ( -1.267 0.000 0.000) 1.267 19.666 ( -1.451 0.000 0.000) 1.451 19.687 ( 1.805 0.000 0.000) 1.805 19.719 ( -2.361 0.000 0.000) 2.361 19.722 ( -0.721 0.000 0.000) 0.721 21.242 ( 5.009 0.000 0.000) 5.009 21.357 ( 0.878 0.000 0.000) 0.878 21.384 ( 1.685 0.000 0.000) 1.685 21.475 ( -1.528 0.000 0.000) 1.528 21.497 ( -1.788 0.000 0.000) 1.788 21.557 ( 0.237 0.000 0.000) 0.237 21.615 ( -5.240 0.000 0.000) 5.240 21.667 ( -1.548 0.000 0.000) 1.548 21.723 ( 0.647 0.000 0.000) 0.647 21.725 ( 0.314 0.000 0.000) 0.314 21.799 ( 1.233 0.000 0.000) 1.233 21.807 ( 1.136 0.000 0.000) 1.136 21.956 ( -0.214 0.000 0.000) 0.214 21.957 ( 1.026 0.000 0.000) 1.026 22.024 ( -1.175 0.000 0.000) 1.175 22.061 ( -1.995 0.000 0.000) 1.995 ======================= Grid point 4 (5/30) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -3.278 0.000 0.000) 3.278 1.176 ( -10.594 0.000 0.000) 10.594 1.513 ( 0.075 0.000 0.000) 0.075 1.594 ( 17.311 0.000 0.000) 17.311 1.685 ( -11.699 0.000 0.000) 11.699 1.852 ( 1.799 0.000 0.000) 1.799 1.902 ( -10.933 0.000 0.000) 10.933 1.962 ( -7.698 0.000 0.000) 7.698 2.109 ( 11.581 0.000 0.000) 11.581 2.317 ( -12.383 0.000 0.000) 12.383 2.492 ( 6.182 0.000 0.000) 6.182 2.524 ( 6.694 0.000 0.000) 6.694 2.533 ( -2.052 0.000 0.000) 2.052 2.543 ( -3.638 0.000 0.000) 3.638 2.702 ( -2.077 0.000 0.000) 2.077 2.720 ( 13.934 0.000 0.000) 13.934 2.845 ( 16.513 0.000 0.000) 16.513 2.887 ( -19.286 0.000 0.000) 19.286 2.974 ( -12.214 0.000 0.000) 12.214 2.985 ( 9.915 0.000 0.000) 9.915 3.178 ( -6.364 0.000 0.000) 6.364 3.223 ( -9.196 0.000 0.000) 9.196 3.230 ( 1.157 0.000 0.000) 1.157 3.296 ( 6.292 0.000 0.000) 6.292 3.333 ( -5.099 0.000 0.000) 5.099 3.415 ( -6.371 0.000 0.000) 6.371 3.576 ( 6.326 0.000 0.000) 6.326 3.692 ( 0.145 0.000 0.000) 0.145 3.717 ( 2.669 0.000 0.000) 2.669 3.721 ( 3.420 0.000 0.000) 3.420 3.839 ( -0.596 0.000 0.000) 0.596 3.868 ( -5.231 0.000 0.000) 5.231 3.870 ( -9.451 0.000 0.000) 9.451 3.965 ( -9.204 0.000 0.000) 9.204 4.030 ( 11.871 0.000 0.000) 11.871 4.044 ( 8.200 0.000 0.000) 8.200 4.216 ( 7.335 0.000 0.000) 7.335 4.218 ( -5.728 0.000 0.000) 5.728 4.244 ( -9.334 0.000 0.000) 9.334 4.396 ( 2.610 0.000 0.000) 2.610 4.424 ( -11.890 0.000 0.000) 11.890 4.431 ( -3.080 0.000 0.000) 3.080 4.489 ( 3.342 0.000 0.000) 3.342 4.517 ( 12.959 0.000 0.000) 12.959 4.545 ( -3.953 0.000 0.000) 3.953 4.607 ( 3.548 0.000 0.000) 3.548 4.683 ( 4.833 0.000 0.000) 4.833 4.719 ( 17.898 0.000 0.000) 17.898 4.727 ( -6.960 0.000 0.000) 6.960 4.840 ( 4.206 0.000 0.000) 4.206 4.879 ( -6.583 0.000 0.000) 6.583 4.894 ( -3.248 0.000 0.000) 3.248 4.917 ( -10.486 0.000 0.000) 10.486 5.091 ( 1.131 0.000 0.000) 1.131 5.092 ( -0.502 0.000 0.000) 0.502 5.126 ( 9.465 0.000 0.000) 9.465 5.159 ( 12.796 0.000 0.000) 12.796 5.208 ( 8.257 0.000 0.000) 8.257 5.208 ( -16.221 0.000 0.000) 16.221 5.353 ( -3.838 0.000 0.000) 3.838 5.373 ( -4.336 0.000 0.000) 4.336 5.471 ( -13.718 0.000 0.000) 13.718 5.561 ( -3.227 0.000 0.000) 3.227 5.650 ( -8.190 0.000 0.000) 8.190 5.675 ( 8.958 0.000 0.000) 8.958 5.706 ( 3.471 0.000 0.000) 3.471 5.737 ( 3.723 0.000 0.000) 3.723 5.782 ( -2.670 0.000 0.000) 2.670 5.821 ( 5.365 0.000 0.000) 5.365 5.918 ( -15.691 0.000 0.000) 15.691 5.996 ( -16.911 0.000 0.000) 16.911 6.050 ( 0.619 0.000 0.000) 0.619 6.133 ( -12.109 0.000 0.000) 12.109 6.161 ( 4.421 0.000 0.000) 4.421 6.201 ( -5.793 0.000 0.000) 5.793 6.273 ( -6.367 0.000 0.000) 6.367 6.536 ( 5.589 0.000 0.000) 5.589 6.666 ( -7.930 0.000 0.000) 7.930 6.747 ( 10.198 0.000 0.000) 10.198 6.755 ( 9.175 0.000 0.000) 9.175 6.867 ( 0.898 0.000 0.000) 0.898 6.902 ( -1.907 0.000 0.000) 1.907 6.954 ( -8.023 0.000 0.000) 8.023 6.982 ( -9.491 0.000 0.000) 9.491 7.097 ( 6.230 0.000 0.000) 6.230 7.194 ( 4.263 0.000 0.000) 4.263 7.198 ( -3.102 0.000 0.000) 3.102 7.257 ( -2.302 0.000 0.000) 2.302 7.308 ( 3.589 0.000 0.000) 3.589 7.340 ( 3.989 0.000 0.000) 3.989 7.375 ( -0.902 0.000 0.000) 0.902 7.395 ( -1.042 0.000 0.000) 1.042 7.453 ( -0.346 0.000 0.000) 0.346 7.484 ( -4.338 0.000 0.000) 4.338 7.573 ( 5.190 0.000 0.000) 5.190 7.674 ( -4.073 0.000 0.000) 4.073 7.995 ( 2.042 0.000 0.000) 2.042 8.005 ( 0.752 0.000 0.000) 0.752 8.039 ( 7.017 0.000 0.000) 7.017 8.184 ( -6.446 0.000 0.000) 6.446 8.208 ( 6.521 0.000 0.000) 6.521 8.303 ( -1.029 0.000 0.000) 1.029 8.409 ( 0.957 0.000 0.000) 0.957 8.416 ( 0.657 0.000 0.000) 0.657 8.517 ( 0.840 0.000 0.000) 0.840 8.541 ( -2.523 0.000 0.000) 2.523 8.604 ( 2.837 0.000 0.000) 2.837 8.624 ( 0.458 0.000 0.000) 0.458 8.653 ( 8.471 0.000 0.000) 8.471 8.753 ( 2.925 0.000 0.000) 2.925 8.770 ( -2.179 0.000 0.000) 2.179 8.813 ( -2.580 0.000 0.000) 2.580 8.943 ( 1.906 0.000 0.000) 1.906 8.979 ( -1.292 0.000 0.000) 1.292 9.055 ( 5.925 0.000 0.000) 5.925 9.125 ( 4.421 0.000 0.000) 4.421 9.143 ( 2.523 0.000 0.000) 2.523 9.171 ( -2.289 0.000 0.000) 2.289 9.212 ( 1.905 0.000 0.000) 1.905 9.212 ( -0.169 0.000 0.000) 0.169 9.331 ( 3.040 0.000 0.000) 3.040 9.395 ( -3.457 0.000 0.000) 3.457 9.627 ( 1.852 0.000 0.000) 1.852 9.645 ( -0.117 0.000 0.000) 0.117 10.087 ( 3.189 0.000 0.000) 3.189 10.148 ( -2.504 0.000 0.000) 2.504 10.183 ( 8.304 0.000 0.000) 8.304 10.325 ( -5.088 0.000 0.000) 5.088 12.919 ( -0.095 0.000 0.000) 0.095 12.923 ( -0.507 0.000 0.000) 0.507 12.925 ( 2.017 0.000 0.000) 2.017 12.973 ( -2.419 0.000 0.000) 2.419 13.430 ( 7.349 0.000 0.000) 7.349 13.456 ( 7.943 0.000 0.000) 7.943 13.536 ( -1.448 0.000 0.000) 1.448 13.571 ( -3.147 0.000 0.000) 3.147 13.874 ( 0.438 0.000 0.000) 0.438 13.904 ( -0.972 0.000 0.000) 0.972 13.914 ( 13.983 0.000 0.000) 13.983 13.967 ( 10.670 0.000 0.000) 10.670 14.161 ( -9.922 0.000 0.000) 9.922 14.200 ( -10.957 0.000 0.000) 10.957 14.264 ( 13.467 0.000 0.000) 13.467 14.437 ( 4.295 0.000 0.000) 4.295 14.473 ( -0.053 0.000 0.000) 0.053 14.486 ( -0.835 0.000 0.000) 0.835 14.542 ( -9.387 0.000 0.000) 9.387 14.551 ( -3.430 0.000 0.000) 3.430 14.696 ( 2.880 0.000 0.000) 2.880 14.741 ( -1.877 0.000 0.000) 1.877 14.804 ( 4.832 0.000 0.000) 4.832 14.878 ( -1.157 0.000 0.000) 1.157 15.308 ( 5.152 0.000 0.000) 5.152 15.376 ( 5.744 0.000 0.000) 5.744 15.449 ( -6.565 0.000 0.000) 6.565 15.520 ( -7.503 0.000 0.000) 7.503 16.040 ( 3.094 0.000 0.000) 3.094 16.101 ( -2.356 0.000 0.000) 2.356 16.157 ( 0.130 0.000 0.000) 0.130 16.166 ( -0.752 0.000 0.000) 0.752 18.795 ( 0.903 0.000 0.000) 0.903 18.823 ( -1.843 0.000 0.000) 1.843 18.828 ( 1.261 0.000 0.000) 1.261 18.859 ( -1.607 0.000 0.000) 1.607 18.926 ( -1.159 0.000 0.000) 1.159 18.929 ( -1.499 0.000 0.000) 1.499 18.993 ( 1.764 0.000 0.000) 1.764 19.034 ( -2.043 0.000 0.000) 2.043 19.482 ( 0.059 0.000 0.000) 0.059 19.492 ( -1.048 0.000 0.000) 1.048 19.516 ( 3.191 0.000 0.000) 3.191 19.566 ( -1.665 0.000 0.000) 1.665 19.651 ( 0.149 0.000 0.000) 0.149 19.673 ( -1.823 0.000 0.000) 1.823 19.707 ( 0.354 0.000 0.000) 0.354 19.711 ( -0.271 0.000 0.000) 0.271 21.348 ( 4.911 0.000 0.000) 4.911 21.383 ( 1.395 0.000 0.000) 1.395 21.402 ( -0.120 0.000 0.000) 0.120 21.440 ( -3.676 0.000 0.000) 3.676 21.475 ( 1.274 0.000 0.000) 1.274 21.523 ( -3.357 0.000 0.000) 3.357 21.579 ( 1.817 0.000 0.000) 1.817 21.625 ( -2.292 0.000 0.000) 2.292 21.731 ( 0.256 0.000 0.000) 0.256 21.733 ( 0.166 0.000 0.000) 0.166 21.819 ( 0.630 0.000 0.000) 0.630 21.823 ( 0.270 0.000 0.000) 0.270 21.966 ( 1.076 0.000 0.000) 1.076 21.982 ( 1.454 0.000 0.000) 1.454 21.995 ( -1.493 0.000 0.000) 1.493 22.019 ( -1.973 0.000 0.000) 1.973 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 0.000 22.262 0.000) 22.262 0.693 ( 0.000 36.221 0.000) 36.221 0.944 ( 0.000 47.729 0.000) 47.729 1.198 ( 0.000 20.055 0.000) 20.055 1.548 ( 0.000 -13.527 0.000) 13.527 1.716 ( 0.000 19.074 0.000) 19.074 2.108 ( 0.000 4.385 0.000) 4.385 2.200 ( 0.000 -0.997 0.000) 0.997 2.226 ( 0.000 6.704 0.000) 6.704 2.238 ( 0.000 -8.517 0.000) 8.517 2.302 ( 0.000 -4.540 0.000) 4.540 2.316 ( 0.000 9.333 0.000) 9.333 2.333 ( 0.000 2.796 0.000) 2.796 2.443 ( 0.000 2.411 0.000) 2.411 2.508 ( 0.000 -2.104 0.000) 2.104 2.583 ( 0.000 -2.283 0.000) 2.283 2.607 ( 0.000 -22.448 0.000) 22.448 2.847 ( 0.000 -2.598 0.000) 2.598 2.879 ( 0.000 4.502 0.000) 4.502 3.033 ( 0.000 5.602 0.000) 5.602 3.271 ( 0.000 -15.132 0.000) 15.132 3.278 ( 0.000 -1.064 0.000) 1.064 3.331 ( 0.000 11.931 0.000) 11.931 3.476 ( 0.000 -8.021 0.000) 8.021 3.521 ( 0.000 -2.489 0.000) 2.489 3.527 ( 0.000 -5.960 0.000) 5.960 3.543 ( 0.000 8.646 0.000) 8.646 3.690 ( 0.000 6.041 0.000) 6.041 3.752 ( 0.000 1.497 0.000) 1.497 3.906 ( 0.000 2.298 0.000) 2.298 3.927 ( 0.000 4.442 0.000) 4.442 4.114 ( 0.000 -6.957 0.000) 6.957 4.132 ( 0.000 -4.773 0.000) 4.773 4.136 ( 0.000 -3.643 0.000) 3.643 4.234 ( 0.000 1.421 0.000) 1.421 4.347 ( 0.000 -20.000 0.000) 20.000 4.384 ( 0.000 -5.352 0.000) 5.352 4.385 ( 0.000 -14.001 0.000) 14.001 4.447 ( 0.000 4.054 0.000) 4.054 4.514 ( 0.000 -6.819 0.000) 6.819 4.525 ( 0.000 -0.945 0.000) 0.945 4.579 ( 0.000 2.985 0.000) 2.985 4.586 ( 0.000 -2.943 0.000) 2.943 4.637 ( 0.000 0.298 0.000) 0.298 4.677 ( 0.000 -11.144 0.000) 11.144 4.848 ( 0.000 -10.291 0.000) 10.291 4.871 ( 0.000 4.331 0.000) 4.331 4.926 ( 0.000 -14.263 0.000) 14.263 4.976 ( 0.000 11.120 0.000) 11.120 5.124 ( 0.000 17.583 0.000) 17.583 5.272 ( 0.000 -4.612 0.000) 4.612 5.296 ( 0.000 1.710 0.000) 1.710 5.335 ( 0.000 -7.733 0.000) 7.733 5.390 ( 0.000 3.850 0.000) 3.850 5.476 ( 0.000 -1.157 0.000) 1.157 5.534 ( 0.000 -12.176 0.000) 12.176 5.572 ( 0.000 -4.546 0.000) 4.546 5.603 ( 0.000 12.294 0.000) 12.294 5.631 ( 0.000 -4.226 0.000) 4.226 5.671 ( 0.000 5.574 0.000) 5.574 5.687 ( 0.000 -0.999 0.000) 0.999 5.885 ( 0.000 10.077 0.000) 10.077 5.905 ( 0.000 4.587 0.000) 4.587 6.002 ( 0.000 -2.417 0.000) 2.417 6.086 ( 0.000 -3.634 0.000) 3.634 6.086 ( 0.000 3.360 0.000) 3.360 6.090 ( 0.000 13.214 0.000) 13.214 6.160 ( 0.000 0.691 0.000) 0.691 6.198 ( 0.000 5.477 0.000) 5.477 6.244 ( 0.000 -0.217 0.000) 0.217 6.266 ( 0.000 7.002 0.000) 7.002 6.339 ( 0.000 7.642 0.000) 7.642 6.365 ( 0.000 1.422 0.000) 1.422 6.396 ( 0.000 -1.932 0.000) 1.932 6.471 ( 0.000 1.739 0.000) 1.739 6.528 ( 0.000 -0.582 0.000) 0.582 6.649 ( 0.000 5.134 0.000) 5.134 6.693 ( 0.000 5.933 0.000) 5.933 6.815 ( 0.000 -1.115 0.000) 1.115 6.856 ( 0.000 3.242 0.000) 3.242 6.926 ( 0.000 -6.466 0.000) 6.466 6.943 ( 0.000 7.658 0.000) 7.658 7.042 ( 0.000 -2.673 0.000) 2.673 7.077 ( 0.000 2.165 0.000) 2.165 7.092 ( 0.000 -2.966 0.000) 2.966 7.134 ( 0.000 0.685 0.000) 0.685 7.213 ( 0.000 -4.044 0.000) 4.044 7.259 ( 0.000 -3.964 0.000) 3.964 7.315 ( 0.000 -4.709 0.000) 4.709 7.347 ( 0.000 -3.432 0.000) 3.432 7.426 ( 0.000 3.850 0.000) 3.850 7.437 ( 0.000 -3.239 0.000) 3.239 7.487 ( 0.000 2.433 0.000) 2.433 7.528 ( 0.000 -3.724 0.000) 3.724 7.555 ( 0.000 -7.031 0.000) 7.031 7.595 ( 0.000 -4.622 0.000) 4.622 7.735 ( 0.000 3.306 0.000) 3.306 7.750 ( 0.000 9.021 0.000) 9.021 7.794 ( 0.000 -1.165 0.000) 1.165 7.830 ( 0.000 -3.098 0.000) 3.098 7.894 ( 0.000 6.960 0.000) 6.960 7.978 ( 0.000 1.859 0.000) 1.859 8.043 ( 0.000 -2.674 0.000) 2.674 8.089 ( 0.000 7.397 0.000) 7.397 8.108 ( 0.000 0.145 0.000) 0.145 8.182 ( 0.000 1.318 0.000) 1.318 8.225 ( 0.000 2.456 0.000) 2.456 8.256 ( 0.000 -4.830 0.000) 4.830 8.320 ( 0.000 1.755 0.000) 1.755 8.365 ( 0.000 -3.315 0.000) 3.315 8.377 ( 0.000 -5.048 0.000) 5.048 8.563 ( 0.000 0.093 0.000) 0.093 8.635 ( 0.000 -9.583 0.000) 9.583 8.727 ( 0.000 1.064 0.000) 1.064 8.796 ( 0.000 8.425 0.000) 8.425 8.957 ( 0.000 5.796 0.000) 5.796 8.986 ( 0.000 -11.043 0.000) 11.043 9.014 ( 0.000 -2.305 0.000) 2.305 9.203 ( 0.000 -2.614 0.000) 2.614 9.237 ( 0.000 2.822 0.000) 2.822 9.293 ( 0.000 -3.511 0.000) 3.511 9.379 ( 0.000 3.006 0.000) 3.006 9.540 ( 0.000 -2.095 0.000) 2.095 9.588 ( 0.000 8.840 0.000) 8.840 9.804 ( 0.000 -5.858 0.000) 5.858 9.941 ( 0.000 5.065 0.000) 5.065 9.942 ( 0.000 -2.381 0.000) 2.381 10.141 ( 0.000 -0.558 0.000) 0.558 12.655 ( 0.000 0.726 0.000) 0.726 12.719 ( 0.000 0.636 0.000) 0.636 12.731 ( 0.000 -1.059 0.000) 1.059 12.786 ( 0.000 -1.919 0.000) 1.919 12.982 ( 0.000 8.181 0.000) 8.181 13.031 ( 0.000 2.203 0.000) 2.203 13.102 ( 0.000 -0.338 0.000) 0.338 13.166 ( 0.000 1.180 0.000) 1.180 13.177 ( 0.000 -0.529 0.000) 0.529 13.359 ( 0.000 3.695 0.000) 3.695 13.486 ( 0.000 -4.932 0.000) 4.932 13.733 ( 0.000 -5.453 0.000) 5.453 14.037 ( 0.000 1.441 0.000) 1.441 14.147 ( 0.000 -0.385 0.000) 0.385 14.341 ( 0.000 1.004 0.000) 1.004 14.443 ( 0.000 -1.701 0.000) 1.701 14.512 ( 0.000 -1.072 0.000) 1.072 14.547 ( 0.000 -2.176 0.000) 2.176 14.654 ( 0.000 0.654 0.000) 0.654 14.658 ( 0.000 0.752 0.000) 0.752 14.888 ( 0.000 0.570 0.000) 0.570 14.975 ( 0.000 -2.998 0.000) 2.998 15.148 ( 0.000 5.419 0.000) 5.419 15.156 ( 0.000 1.374 0.000) 1.374 15.376 ( 0.000 -5.851 0.000) 5.851 15.450 ( 0.000 -3.263 0.000) 3.263 15.519 ( 0.000 2.592 0.000) 2.592 15.572 ( 0.000 2.948 0.000) 2.948 15.837 ( 0.000 2.522 0.000) 2.522 15.877 ( 0.000 3.087 0.000) 3.087 15.997 ( 0.000 -1.511 0.000) 1.511 16.114 ( 0.000 -2.820 0.000) 2.820 18.815 ( 0.000 1.720 0.000) 1.720 18.826 ( 0.000 2.144 0.000) 2.144 18.962 ( 0.000 -1.433 0.000) 1.433 18.997 ( 0.000 -1.831 0.000) 1.831 19.064 ( 0.000 -0.276 0.000) 0.276 19.091 ( 0.000 0.224 0.000) 0.224 19.124 ( 0.000 0.836 0.000) 0.836 19.173 ( 0.000 -0.516 0.000) 0.516 19.230 ( 0.000 1.286 0.000) 1.286 19.363 ( 0.000 -2.891 0.000) 2.891 19.506 ( 0.000 4.272 0.000) 4.272 19.682 ( 0.000 0.802 0.000) 0.802 19.707 ( 0.000 1.345 0.000) 1.345 19.740 ( 0.000 0.205 0.000) 0.205 19.746 ( 0.000 -0.591 0.000) 0.591 19.787 ( 0.000 -3.524 0.000) 3.524 21.141 ( 0.000 0.059 0.000) 0.059 21.162 ( 0.000 -0.669 0.000) 0.669 21.308 ( 0.000 2.123 0.000) 2.123 21.407 ( 0.000 2.914 0.000) 2.914 21.515 ( 0.000 1.023 0.000) 1.023 21.593 ( 0.000 -4.878 0.000) 4.878 21.650 ( 0.000 -3.703 0.000) 3.703 21.667 ( 0.000 -4.219 0.000) 4.219 21.778 ( 0.000 3.339 0.000) 3.339 21.826 ( 0.000 1.835 0.000) 1.835 21.890 ( 0.000 -0.296 0.000) 0.296 21.902 ( 0.000 -0.753 0.000) 0.753 21.961 ( 0.000 1.267 0.000) 1.267 22.049 ( 0.000 -1.070 0.000) 1.070 22.080 ( 0.000 0.277 0.000) 0.277 22.120 ( 0.000 -0.770 0.000) 0.770 ======================= Grid point 10 (7/30) ======================= q-point: ( 0.11 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 14.880 27.568 0.000) 31.327 1.001 ( 24.142 24.403 0.000) 34.327 1.312 ( 40.932 20.862 0.000) 45.942 1.319 ( 11.051 15.950 0.000) 19.405 1.683 ( 5.033 -5.462 0.000) 7.427 1.735 ( 1.635 16.828 0.000) 16.908 1.844 ( -16.586 7.210 0.000) 18.085 2.068 ( -10.093 -4.884 0.000) 11.212 2.102 ( -3.100 -5.093 0.000) 5.962 2.249 ( 3.354 0.807 0.000) 3.450 2.286 ( -2.627 6.355 0.000) 6.876 2.317 ( 3.922 5.191 0.000) 6.506 2.413 ( 6.737 5.016 0.000) 8.400 2.521 ( 6.281 5.298 0.000) 8.217 2.625 ( 5.899 2.249 0.000) 6.313 2.647 ( 3.550 -23.127 0.000) 23.398 2.806 ( 15.014 -1.298 0.000) 15.070 2.837 ( 0.025 -4.677 0.000) 4.677 2.933 ( 6.357 3.194 0.000) 7.114 3.046 ( -4.589 -6.130 0.000) 7.658 3.172 ( 4.198 5.083 0.000) 6.593 3.196 ( -5.970 -13.602 0.000) 14.855 3.318 ( -2.274 4.836 0.000) 5.344 3.334 ( -9.841 -9.448 0.000) 13.642 3.512 ( 0.185 9.375 0.000) 9.376 3.530 ( -2.176 2.527 0.000) 3.335 3.533 ( -9.558 3.824 0.000) 10.294 3.591 ( -6.473 -0.700 0.000) 6.511 3.725 ( 1.342 6.075 0.000) 6.222 3.867 ( -9.891 -2.340 0.000) 10.164 3.909 ( -6.121 -1.530 0.000) 6.309 3.935 ( 3.136 3.543 0.000) 4.732 4.077 ( -10.705 -8.223 0.000) 13.499 4.129 ( -8.356 -7.535 0.000) 11.252 4.139 ( -5.481 -8.068 0.000) 9.753 4.201 ( -3.896 -0.476 0.000) 3.925 4.231 ( -3.062 -9.784 0.000) 10.252 4.327 ( -1.160 -13.694 0.000) 13.743 4.411 ( -10.279 4.057 0.000) 11.051 4.527 ( -4.866 -2.506 0.000) 5.474 4.558 ( -2.186 -13.627 0.000) 13.801 4.591 ( -8.440 4.019 0.000) 9.348 4.595 ( 4.440 3.674 0.000) 5.763 4.646 ( -6.489 0.430 0.000) 6.504 4.704 ( -3.639 0.318 0.000) 3.653 4.769 ( 5.360 7.789 0.000) 9.456 4.779 ( 0.938 -13.234 0.000) 13.267 4.884 ( -0.664 -11.093 0.000) 11.113 4.897 ( -3.075 4.998 0.000) 5.868 5.155 ( -2.453 12.140 0.000) 12.386 5.174 ( -0.455 1.911 0.000) 1.965 5.250 ( -6.164 -4.050 0.000) 7.376 5.264 ( -11.283 -10.591 0.000) 15.475 5.341 ( -11.586 3.591 0.000) 12.130 5.391 ( -2.554 1.968 0.000) 3.224 5.417 ( -7.961 7.325 0.000) 10.818 5.433 ( -5.813 -7.334 0.000) 9.358 5.582 ( -6.270 -0.934 0.000) 6.339 5.670 ( 0.157 -4.817 0.000) 4.820 5.717 ( -10.537 2.708 0.000) 10.879 5.758 ( 5.949 1.613 0.000) 6.163 5.801 ( -5.342 3.366 0.000) 6.314 5.873 ( -8.436 1.354 0.000) 8.544 5.910 ( -3.240 6.020 0.000) 6.837 5.975 ( -8.233 -3.070 0.000) 8.786 5.977 ( -3.121 0.407 0.000) 3.148 6.053 ( -9.681 -1.048 0.000) 9.737 6.149 ( 0.410 3.659 0.000) 3.682 6.168 ( -9.805 6.618 0.000) 11.830 6.180 ( -2.025 -1.568 0.000) 2.561 6.218 ( 8.179 15.442 0.000) 17.474 6.310 ( -4.079 0.177 0.000) 4.083 6.323 ( -6.823 -0.727 0.000) 6.862 6.352 ( 2.243 6.010 0.000) 6.415 6.364 ( -1.082 6.602 0.000) 6.690 6.557 ( -3.661 5.320 0.000) 6.458 6.616 ( -4.470 -0.559 0.000) 4.505 6.758 ( 6.208 -0.097 0.000) 6.209 6.831 ( -1.645 0.612 0.000) 1.756 6.834 ( -0.146 5.078 0.000) 5.080 6.889 ( 1.870 -3.436 0.000) 3.912 6.979 ( -6.252 0.514 0.000) 6.274 7.029 ( -0.746 -1.595 0.000) 1.761 7.121 ( -0.980 -0.009 0.000) 0.980 7.141 ( 0.925 -2.648 0.000) 2.805 7.190 ( 8.096 -2.236 0.000) 8.399 7.210 ( -0.369 -2.451 0.000) 2.479 7.210 ( 2.380 -0.614 0.000) 2.458 7.284 ( -2.749 -1.275 0.000) 3.030 7.375 ( 1.684 -0.255 0.000) 1.703 7.407 ( 0.100 3.034 0.000) 3.036 7.423 ( -6.922 -1.959 0.000) 7.194 7.448 ( -8.327 -6.315 0.000) 10.451 7.476 ( 4.472 -1.086 0.000) 4.602 7.561 ( 2.385 -3.668 0.000) 4.375 7.578 ( 0.654 -1.201 0.000) 1.367 7.816 ( 2.616 1.553 0.000) 3.042 7.849 ( 6.223 7.748 0.000) 9.938 7.890 ( 5.121 -1.193 0.000) 5.258 7.912 ( 6.777 -3.122 0.000) 7.461 7.927 ( 4.558 6.401 0.000) 7.858 7.991 ( 0.045 6.128 0.000) 6.128 8.080 ( 8.404 -1.264 0.000) 8.499 8.128 ( 1.310 -3.985 0.000) 4.195 8.187 ( 9.996 1.842 0.000) 10.164 8.207 ( 4.620 4.822 0.000) 6.678 8.213 ( 1.307 1.857 0.000) 2.271 8.368 ( 2.448 -2.253 0.000) 3.327 8.413 ( 10.407 -1.459 0.000) 10.509 8.453 ( 9.916 0.647 0.000) 9.937 8.554 ( 6.509 -4.860 0.000) 8.123 8.654 ( 3.584 -5.876 0.000) 6.883 8.676 ( 4.225 -8.248 0.000) 9.267 8.772 ( 3.725 0.014 0.000) 3.725 8.788 ( 3.259 6.560 0.000) 7.325 8.959 ( 0.676 -4.974 0.000) 5.020 8.973 ( -0.899 3.398 0.000) 3.515 9.012 ( 1.940 -0.775 0.000) 2.089 9.145 ( -7.708 4.613 0.000) 8.983 9.194 ( 0.352 -1.089 0.000) 1.144 9.308 ( 0.723 6.811 0.000) 6.849 9.309 ( -0.388 0.273 0.000) 0.475 9.506 ( 0.596 -3.573 0.000) 3.623 9.677 ( 5.853 5.858 0.000) 8.281 9.716 ( -6.179 -5.788 0.000) 8.467 9.949 ( 0.596 -1.984 0.000) 2.071 10.127 ( 6.681 -3.953 0.000) 7.763 10.247 ( 6.582 -1.573 0.000) 6.767 12.764 ( 8.191 -0.007 0.000) 8.191 12.786 ( 5.679 0.945 0.000) 5.757 12.850 ( 10.119 -1.338 0.000) 10.207 12.857 ( 5.580 -1.135 0.000) 5.694 12.990 ( 1.178 7.329 0.000) 7.423 13.040 ( -1.332 4.821 0.000) 5.001 13.096 ( 5.894 1.756 0.000) 6.150 13.167 ( 1.279 1.756 0.000) 2.172 13.377 ( 9.745 -10.180 0.000) 14.093 13.396 ( 3.817 2.654 0.000) 4.649 13.501 ( 1.533 -4.398 0.000) 4.658 13.772 ( 3.541 -5.453 0.000) 6.502 14.042 ( -3.963 1.785 0.000) 4.346 14.107 ( 3.251 0.323 0.000) 3.267 14.298 ( -5.803 11.007 0.000) 12.443 14.347 ( 0.375 0.883 0.000) 0.959 14.455 ( 0.869 -2.023 0.000) 2.202 14.629 ( -2.190 1.161 0.000) 2.479 14.639 ( -0.920 0.722 0.000) 1.170 14.645 ( 2.642 -4.382 0.000) 5.117 14.829 ( -4.592 0.375 0.000) 4.607 14.927 ( -6.490 -3.193 0.000) 7.233 14.947 ( -5.149 7.322 0.000) 8.951 15.162 ( 2.457 5.891 0.000) 6.383 15.369 ( -9.284 -1.321 0.000) 9.378 15.467 ( 2.114 -2.675 0.000) 3.409 15.490 ( -3.005 2.381 0.000) 3.834 15.675 ( 1.982 -9.529 0.000) 9.733 15.903 ( 4.974 -0.543 0.000) 5.003 15.958 ( 6.149 2.034 0.000) 6.476 16.059 ( 3.888 -1.983 0.000) 4.365 16.139 ( 1.893 -2.251 0.000) 2.941 18.808 ( -0.510 1.923 0.000) 1.989 18.810 ( -0.672 1.665 0.000) 1.795 18.970 ( 0.315 -1.727 0.000) 1.756 18.986 ( -1.165 -1.195 0.000) 1.669 19.052 ( -1.184 -0.883 0.000) 1.476 19.062 ( -6.661 3.931 0.000) 7.734 19.087 ( -0.247 -0.024 0.000) 0.248 19.153 ( -2.987 2.828 0.000) 4.113 19.210 ( 5.257 0.393 0.000) 5.271 19.428 ( 2.494 -3.538 0.000) 4.329 19.545 ( 3.446 2.342 0.000) 4.167 19.661 ( -2.081 0.813 0.000) 2.234 19.682 ( -1.857 1.643 0.000) 2.480 19.731 ( -1.351 -0.655 0.000) 1.501 19.743 ( -0.155 -0.183 0.000) 0.240 19.776 ( -1.101 -3.079 0.000) 3.270 21.103 ( 1.352 2.099 0.000) 2.497 21.321 ( 1.207 1.971 0.000) 2.311 21.344 ( 5.401 -7.991 0.000) 9.645 21.401 ( 0.830 0.355 0.000) 0.903 21.520 ( 0.404 0.958 0.000) 1.040 21.599 ( 0.336 -5.090 0.000) 5.101 21.635 ( -3.313 -4.761 0.000) 5.800 21.657 ( 0.548 -3.886 0.000) 3.925 21.773 ( -3.180 3.979 0.000) 5.094 21.782 ( 0.364 3.511 0.000) 3.530 21.869 ( -1.629 2.606 0.000) 3.073 21.903 ( -0.750 0.260 0.000) 0.794 21.925 ( -2.076 1.226 0.000) 2.411 22.012 ( -4.345 1.110 0.000) 4.484 22.043 ( -0.590 -1.306 0.000) 1.433 22.101 ( -0.047 -0.286 0.000) 0.290 ======================= Grid point 11 (8/30) ======================= q-point: ( 0.22 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 12.084 24.479 0.000) 27.300 1.452 ( -9.485 10.313 0.000) 14.011 1.500 ( 19.166 13.159 0.000) 23.249 1.635 ( 15.639 8.080 0.000) 17.602 1.722 ( -8.106 -8.942 0.000) 12.069 1.790 ( 7.098 15.345 0.000) 16.907 1.910 ( -3.888 2.638 0.000) 4.699 2.113 ( 2.490 -2.460 0.000) 3.500 2.161 ( 13.818 -0.551 0.000) 13.829 2.225 ( -1.809 7.259 0.000) 7.481 2.353 ( 14.853 8.676 0.000) 17.202 2.449 ( 8.158 8.439 0.000) 11.737 2.463 ( -1.271 8.140 0.000) 8.239 2.668 ( 1.452 -1.951 0.000) 2.432 2.703 ( 2.433 -9.419 0.000) 9.728 2.794 ( 12.327 1.519 0.000) 12.420 2.852 ( -3.631 -10.314 0.000) 10.935 2.868 ( 1.136 -9.747 0.000) 9.813 3.026 ( -6.008 -0.445 0.000) 6.025 3.080 ( 5.837 -2.752 0.000) 6.453 3.118 ( -0.832 -13.058 0.000) 13.084 3.160 ( -10.596 3.800 0.000) 11.257 3.238 ( 2.151 0.357 0.000) 2.180 3.279 ( -11.453 10.854 0.000) 15.779 3.394 ( 10.408 2.645 0.000) 10.739 3.492 ( 19.109 -2.780 0.000) 19.310 3.550 ( -1.051 12.810 0.000) 12.853 3.611 ( 5.555 -0.504 0.000) 5.578 3.668 ( -14.112 -12.373 0.000) 18.768 3.728 ( 2.681 0.359 0.000) 2.705 3.780 ( -12.765 -7.817 0.000) 14.968 3.844 ( -0.346 -2.990 0.000) 3.010 3.887 ( -9.690 -3.445 0.000) 10.284 3.996 ( -2.991 -8.540 0.000) 9.049 4.040 ( -6.878 -8.331 0.000) 10.803 4.137 ( -5.378 4.995 0.000) 7.340 4.180 ( -1.867 -9.397 0.000) 9.581 4.188 ( -1.003 5.393 0.000) 5.485 4.267 ( -13.260 5.335 0.000) 14.293 4.352 ( -8.800 4.200 0.000) 9.751 4.437 ( 6.407 -6.794 0.000) 9.338 4.467 ( -9.614 -1.747 0.000) 9.771 4.509 ( -3.819 -6.173 0.000) 7.259 4.626 ( -4.618 -1.796 0.000) 4.955 4.684 ( -0.068 4.720 0.000) 4.720 4.749 ( -9.518 -13.051 0.000) 16.153 4.818 ( -4.936 2.971 0.000) 5.761 4.848 ( -0.449 -8.632 0.000) 8.644 4.880 ( -3.627 -6.009 0.000) 7.018 4.917 ( -4.848 0.221 0.000) 4.853 4.983 ( -8.633 -2.913 0.000) 9.111 5.046 ( -10.133 -6.188 0.000) 11.873 5.156 ( -14.274 6.795 0.000) 15.809 5.159 ( -11.148 -0.512 0.000) 11.159 5.250 ( -2.076 -6.715 0.000) 7.029 5.296 ( -4.061 -5.026 0.000) 6.461 5.298 ( -7.556 7.560 0.000) 10.689 5.398 ( -10.366 -0.383 0.000) 10.373 5.463 ( -6.310 9.434 0.000) 11.349 5.480 ( -13.819 -4.217 0.000) 14.448 5.649 ( -13.772 3.848 0.000) 14.300 5.694 ( -4.134 -0.524 0.000) 4.168 5.799 ( -3.435 3.728 0.000) 5.069 5.822 ( -4.799 6.019 0.000) 7.698 5.837 ( 0.331 4.429 0.000) 4.442 5.903 ( -6.562 4.475 0.000) 7.943 5.997 ( -1.932 -2.929 0.000) 3.509 6.032 ( 0.971 6.985 0.000) 7.053 6.113 ( -4.887 -1.014 0.000) 4.991 6.129 ( -7.683 -1.338 0.000) 7.799 6.197 ( -4.824 0.991 0.000) 4.925 6.266 ( -5.842 1.878 0.000) 6.136 6.319 ( 8.341 4.728 0.000) 9.588 6.398 ( -0.774 4.976 0.000) 5.036 6.439 ( -1.430 6.916 0.000) 7.062 6.500 ( 6.807 1.860 0.000) 7.056 6.547 ( 2.115 7.725 0.000) 8.009 6.627 ( -12.803 -2.974 0.000) 13.144 6.736 ( -9.537 0.078 0.000) 9.538 6.772 ( -9.662 -2.131 0.000) 9.894 6.821 ( -1.383 -3.545 0.000) 3.805 6.989 ( 7.284 -6.915 0.000) 10.044 7.064 ( -3.123 -1.618 0.000) 3.517 7.119 ( -0.599 -1.227 0.000) 1.366 7.136 ( -5.666 -0.335 0.000) 5.676 7.140 ( -0.314 -5.175 0.000) 5.185 7.222 ( -2.574 1.302 0.000) 2.884 7.231 ( -2.564 -6.682 0.000) 7.157 7.308 ( 3.183 5.359 0.000) 6.233 7.308 ( -2.800 -3.108 0.000) 4.184 7.354 ( 3.423 -3.198 0.000) 4.685 7.366 ( -1.235 5.325 0.000) 5.466 7.456 ( 2.537 3.748 0.000) 4.525 7.553 ( -3.058 -2.298 0.000) 3.826 7.602 ( -4.305 0.335 0.000) 4.318 7.607 ( 5.922 -2.774 0.000) 6.540 7.766 ( 2.912 2.536 0.000) 3.862 7.933 ( 3.364 7.630 0.000) 8.339 8.002 ( 5.652 7.040 0.000) 9.028 8.026 ( 4.038 1.351 0.000) 4.258 8.101 ( 8.556 0.059 0.000) 8.556 8.143 ( 8.844 1.625 0.000) 8.992 8.217 ( 7.573 -2.062 0.000) 7.849 8.218 ( 4.271 -3.976 0.000) 5.835 8.290 ( 6.382 0.585 0.000) 6.408 8.322 ( 5.831 4.586 0.000) 7.419 8.446 ( 4.270 0.533 0.000) 4.304 8.476 ( 13.407 -2.149 0.000) 13.578 8.604 ( 0.877 -6.271 0.000) 6.332 8.653 ( 3.685 4.153 0.000) 5.552 8.675 ( 9.329 -1.565 0.000) 9.459 8.692 ( 9.349 -4.299 0.000) 10.290 8.795 ( 6.373 -3.995 0.000) 7.522 8.869 ( 5.606 -2.484 0.000) 6.131 8.904 ( -5.240 -3.684 0.000) 6.406 8.927 ( 7.567 1.993 0.000) 7.825 8.981 ( -3.597 8.190 0.000) 8.945 8.995 ( 1.208 -2.939 0.000) 3.178 9.093 ( 3.074 5.531 0.000) 6.328 9.220 ( 1.289 -2.515 0.000) 2.826 9.283 ( -0.504 3.742 0.000) 3.776 9.403 ( 7.109 2.263 0.000) 7.460 9.555 ( 2.737 -5.372 0.000) 6.029 9.597 ( -4.900 -3.400 0.000) 5.964 9.821 ( 7.709 3.108 0.000) 8.312 9.970 ( 1.628 -1.173 0.000) 2.006 10.195 ( 0.978 -0.743 0.000) 1.228 10.352 ( 3.151 -1.670 0.000) 3.567 12.898 ( 3.610 2.316 0.000) 4.289 12.946 ( 2.369 5.316 0.000) 5.820 12.960 ( 8.698 1.575 0.000) 8.839 13.016 ( 1.277 3.954 0.000) 4.155 13.072 ( 6.942 0.458 0.000) 6.957 13.083 ( 6.741 1.641 0.000) 6.938 13.247 ( 8.675 0.489 0.000) 8.689 13.264 ( 10.160 0.629 0.000) 10.180 13.493 ( 3.034 -5.606 0.000) 6.375 13.545 ( 6.950 -8.529 0.000) 11.003 13.597 ( 10.019 1.918 0.000) 10.201 13.868 ( 5.112 -4.912 0.000) 7.089 13.995 ( -0.072 1.054 0.000) 1.057 14.230 ( 1.741 -1.134 0.000) 2.078 14.251 ( 5.458 4.396 0.000) 7.008 14.344 ( -0.950 0.348 0.000) 1.011 14.466 ( 0.111 -2.915 0.000) 2.917 14.584 ( -2.324 1.797 0.000) 2.938 14.642 ( 1.365 0.782 0.000) 1.573 14.680 ( 0.664 -4.497 0.000) 4.546 14.724 ( -6.808 -0.507 0.000) 6.827 14.737 ( -7.694 -0.360 0.000) 7.703 14.891 ( -0.948 6.472 0.000) 6.541 15.138 ( -11.366 3.630 0.000) 11.932 15.238 ( 4.017 4.774 0.000) 6.239 15.403 ( -4.914 1.659 0.000) 5.187 15.521 ( 2.177 -2.322 0.000) 3.183 15.670 ( -1.702 -7.554 0.000) 7.743 15.968 ( 1.730 0.909 0.000) 1.954 16.076 ( 4.310 0.907 0.000) 4.405 16.120 ( 1.758 -2.174 0.000) 2.796 16.173 ( 1.032 -1.214 0.000) 1.594 18.799 ( -0.218 2.025 0.000) 2.037 18.805 ( 0.095 0.960 0.000) 0.965 18.940 ( -3.651 -1.219 0.000) 3.849 18.949 ( -2.234 -0.280 0.000) 2.251 18.981 ( -0.727 3.138 0.000) 3.221 19.015 ( -2.222 -0.771 0.000) 2.352 19.076 ( -4.090 1.350 0.000) 4.307 19.079 ( -0.664 -1.110 0.000) 1.293 19.330 ( 5.767 1.287 0.000) 5.909 19.465 ( 1.236 -1.402 0.000) 1.869 19.604 ( -3.041 1.280 0.000) 3.300 19.625 ( 3.524 0.229 0.000) 3.532 19.642 ( -1.848 1.550 0.000) 2.412 19.695 ( -1.925 -0.812 0.000) 2.089 19.730 ( -0.907 -0.758 0.000) 1.182 19.745 ( -1.743 -2.199 0.000) 2.806 21.161 ( 3.751 1.626 0.000) 4.089 21.354 ( 1.807 1.458 0.000) 2.322 21.358 ( -0.472 0.310 0.000) 0.565 21.455 ( 1.710 -5.674 0.000) 5.926 21.525 ( -0.111 0.948 0.000) 0.954 21.545 ( -4.034 -3.578 0.000) 5.392 21.595 ( -1.005 -5.685 0.000) 5.774 21.661 ( -0.403 -3.714 0.000) 3.735 21.737 ( -0.434 3.016 0.000) 3.047 21.790 ( 0.185 4.161 0.000) 4.166 21.845 ( -2.267 3.573 0.000) 4.232 21.845 ( -0.462 4.317 0.000) 4.342 21.929 ( 0.868 -0.810 0.000) 1.187 21.952 ( -1.790 -1.565 0.000) 2.378 22.027 ( -0.901 -1.733 0.000) 1.953 22.086 ( -1.416 -1.279 0.000) 1.908 ======================= Grid point 12 (9/30) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -2.210 12.923 0.000) 13.111 1.407 ( 5.553 10.686 0.000) 12.043 1.583 ( -2.021 -5.408 0.000) 5.774 1.593 ( -11.452 12.305 0.000) 16.809 1.798 ( 9.103 8.621 0.000) 12.538 1.850 ( 0.160 3.230 0.000) 3.234 1.988 ( -8.032 -0.102 0.000) 8.033 2.067 ( -5.820 3.386 0.000) 6.733 2.156 ( 3.902 4.754 0.000) 6.151 2.318 ( 10.254 1.607 0.000) 10.379 2.408 ( 1.778 0.777 0.000) 1.940 2.535 ( 2.098 7.226 0.000) 7.525 2.555 ( -4.920 -3.967 0.000) 6.320 2.655 ( -3.924 4.032 0.000) 5.626 2.664 ( -2.528 -0.774 0.000) 2.644 2.776 ( -6.691 1.913 0.000) 6.959 2.861 ( 0.334 -0.952 0.000) 1.008 2.908 ( -12.490 6.327 0.000) 14.001 2.969 ( 13.207 -7.655 0.000) 15.265 3.093 ( -6.742 -5.994 0.000) 9.022 3.098 ( 5.959 0.304 0.000) 5.967 3.256 ( 1.893 -1.059 0.000) 2.170 3.289 ( 10.613 4.801 0.000) 11.648 3.313 ( 2.120 4.993 0.000) 5.425 3.392 ( -2.771 -4.333 0.000) 5.143 3.529 ( -0.947 10.582 0.000) 10.625 3.559 ( 1.902 -4.052 0.000) 4.476 3.630 ( -10.028 -1.808 0.000) 10.190 3.648 ( 2.139 -10.089 0.000) 10.313 3.709 ( -3.327 2.074 0.000) 3.920 3.794 ( 6.296 -12.980 0.000) 14.426 3.822 ( -1.850 2.292 0.000) 2.945 3.935 ( 8.994 0.356 0.000) 9.001 3.967 ( -6.466 -4.125 0.000) 7.670 3.980 ( 6.530 -5.233 0.000) 8.368 3.988 ( -4.903 2.911 0.000) 5.702 4.167 ( -3.201 -9.719 0.000) 10.233 4.172 ( 12.519 4.241 0.000) 13.218 4.247 ( -4.144 -5.222 0.000) 6.666 4.278 ( 1.053 -1.693 0.000) 1.993 4.289 ( -0.376 6.213 0.000) 6.224 4.382 ( -3.526 -3.481 0.000) 4.955 4.392 ( -8.855 -5.343 0.000) 10.342 4.501 ( -1.251 -2.436 0.000) 2.739 4.531 ( -7.193 -5.515 0.000) 9.064 4.603 ( -9.861 -5.295 0.000) 11.192 4.739 ( 4.152 1.522 0.000) 4.422 4.828 ( -7.744 -2.770 0.000) 8.225 4.845 ( -2.203 -6.965 0.000) 7.305 4.861 ( -7.820 0.518 0.000) 7.837 4.882 ( -0.854 -4.141 0.000) 4.229 4.891 ( -1.946 -5.460 0.000) 5.796 4.955 ( -2.814 -5.310 0.000) 6.010 4.981 ( 1.938 -1.929 0.000) 2.735 5.119 ( -5.720 13.874 0.000) 15.006 5.133 ( -2.175 0.136 0.000) 2.179 5.253 ( -1.149 -7.603 0.000) 7.689 5.255 ( -6.872 -1.953 0.000) 7.144 5.326 ( -6.375 5.649 0.000) 8.518 5.371 ( -4.113 6.029 0.000) 7.298 5.433 ( 1.010 -1.448 0.000) 1.765 5.567 ( -10.152 3.006 0.000) 10.587 5.686 ( -5.864 -1.611 0.000) 6.081 5.757 ( -4.006 7.546 0.000) 8.543 5.784 ( -4.933 3.165 0.000) 5.861 5.814 ( -4.875 3.513 0.000) 6.009 5.840 ( -9.842 1.902 0.000) 10.024 5.936 ( -10.239 5.917 0.000) 11.826 5.989 ( -4.317 1.751 0.000) 4.658 6.000 ( -10.434 3.539 0.000) 11.018 6.085 ( 1.564 -1.144 0.000) 1.938 6.175 ( -4.284 0.304 0.000) 4.295 6.285 ( -3.075 -2.208 0.000) 3.786 6.356 ( -10.995 2.914 0.000) 11.375 6.424 ( -14.604 -0.278 0.000) 14.607 6.454 ( -14.355 -2.332 0.000) 14.544 6.510 ( 8.729 4.627 0.000) 9.880 6.578 ( 6.333 5.840 0.000) 8.615 6.638 ( 5.906 4.387 0.000) 7.357 6.767 ( 6.166 -9.002 0.000) 10.911 6.828 ( 2.024 -5.655 0.000) 6.006 6.936 ( -9.024 4.120 0.000) 9.920 7.004 ( -1.178 -4.654 0.000) 4.801 7.022 ( -5.191 -0.798 0.000) 5.252 7.114 ( -7.892 -2.301 0.000) 8.221 7.115 ( 1.325 -4.821 0.000) 4.999 7.148 ( 1.674 -3.481 0.000) 3.863 7.263 ( 0.786 -4.077 0.000) 4.152 7.297 ( -0.045 -2.981 0.000) 2.982 7.308 ( -1.270 6.903 0.000) 7.018 7.380 ( 1.947 6.037 0.000) 6.343 7.409 ( 3.443 -0.888 0.000) 3.556 7.475 ( -0.369 1.991 0.000) 2.025 7.499 ( 0.985 3.105 0.000) 3.258 7.553 ( -2.469 -1.753 0.000) 3.028 7.678 ( 0.832 -2.189 0.000) 2.342 7.849 ( 3.591 -0.836 0.000) 3.687 7.997 ( 2.157 4.162 0.000) 4.688 8.096 ( 3.300 1.885 0.000) 3.800 8.098 ( 3.441 6.275 0.000) 7.156 8.231 ( 3.389 -0.663 0.000) 3.454 8.278 ( 3.823 0.163 0.000) 3.827 8.338 ( 7.226 0.160 0.000) 7.227 8.404 ( 7.216 -3.981 0.000) 8.241 8.406 ( 3.129 -4.473 0.000) 5.458 8.428 ( 3.845 4.259 0.000) 5.738 8.507 ( 2.727 -0.089 0.000) 2.728 8.606 ( 1.801 0.079 0.000) 1.803 8.640 ( 2.259 1.448 0.000) 2.683 8.720 ( 3.336 3.224 0.000) 4.640 8.721 ( -1.743 -4.564 0.000) 4.885 8.897 ( 2.799 0.069 0.000) 2.800 8.921 ( 9.632 -4.351 0.000) 10.569 8.939 ( 5.946 0.861 0.000) 6.008 8.956 ( 1.124 6.769 0.000) 6.862 9.003 ( 0.360 1.495 0.000) 1.538 9.006 ( 6.888 -3.387 0.000) 7.676 9.076 ( 5.620 -2.010 0.000) 5.969 9.155 ( 2.789 2.348 0.000) 3.646 9.239 ( 0.400 -1.539 0.000) 1.590 9.310 ( 2.555 4.112 0.000) 4.841 9.488 ( -2.803 -0.426 0.000) 2.836 9.554 ( 3.648 -0.142 0.000) 3.651 9.600 ( 1.581 -3.779 0.000) 4.096 9.991 ( 8.059 0.149 0.000) 8.061 10.023 ( 3.687 -0.148 0.000) 3.690 10.193 ( -1.031 0.863 0.000) 1.344 10.373 ( -1.142 -1.963 0.000) 2.271 12.941 ( 1.281 4.549 0.000) 4.726 12.976 ( 0.717 6.182 0.000) 6.223 12.994 ( -0.855 5.317 0.000) 5.385 13.062 ( -0.413 4.768 0.000) 4.786 13.235 ( 7.735 -2.540 0.000) 8.142 13.250 ( 9.678 -0.245 0.000) 9.681 13.418 ( 6.014 -4.434 0.000) 7.472 13.529 ( 0.815 -6.820 0.000) 6.869 13.568 ( 16.619 -0.713 0.000) 16.634 13.697 ( 8.007 -5.446 0.000) 9.684 13.853 ( 10.477 1.707 0.000) 10.615 13.973 ( 6.231 -3.997 0.000) 7.403 13.990 ( -0.692 4.485 0.000) 4.538 14.271 ( 3.626 -4.067 0.000) 5.449 14.296 ( -4.063 -0.369 0.000) 4.080 14.389 ( 4.736 -2.047 0.000) 5.159 14.427 ( -8.318 -3.889 0.000) 9.183 14.488 ( -2.268 2.295 0.000) 3.226 14.594 ( -2.137 -0.129 0.000) 2.141 14.677 ( -0.965 -3.854 0.000) 3.973 14.677 ( -0.014 1.555 0.000) 1.555 14.710 ( 4.064 0.434 0.000) 4.088 14.893 ( -0.683 6.212 0.000) 6.249 14.928 ( -6.923 6.208 0.000) 9.299 15.311 ( -2.834 1.861 0.000) 3.391 15.315 ( 3.331 3.627 0.000) 4.924 15.530 ( -1.605 -1.578 0.000) 2.250 15.607 ( -4.374 -5.702 0.000) 7.186 16.000 ( 1.717 1.526 0.000) 2.297 16.125 ( 0.409 0.303 0.000) 0.509 16.139 ( 0.336 -1.788 0.000) 1.819 16.177 ( -0.538 -0.617 0.000) 0.819 18.798 ( 0.108 1.673 0.000) 1.676 18.811 ( 0.495 0.525 0.000) 0.721 18.872 ( -2.652 -0.202 0.000) 2.660 18.900 ( -2.222 0.013 0.000) 2.222 18.966 ( -2.227 -0.040 0.000) 2.227 18.976 ( 0.055 1.157 0.000) 1.158 18.994 ( -3.309 0.984 0.000) 3.452 19.057 ( -1.424 -1.558 0.000) 2.111 19.441 ( 4.705 0.981 0.000) 4.806 19.482 ( 0.509 -0.063 0.000) 0.512 19.544 ( -2.449 1.540 0.000) 2.893 19.607 ( -1.439 1.291 0.000) 1.933 19.657 ( -1.470 -0.913 0.000) 1.730 19.677 ( 1.260 -0.842 0.000) 1.515 19.707 ( -1.681 -1.176 0.000) 2.051 19.711 ( -0.824 -1.112 0.000) 1.384 21.251 ( 4.734 1.080 0.000) 4.856 21.359 ( 0.637 0.116 0.000) 0.648 21.389 ( 1.260 0.618 0.000) 1.403 21.457 ( -0.647 -1.538 0.000) 1.668 21.507 ( -1.851 0.934 0.000) 2.073 21.513 ( 0.810 -4.105 0.000) 4.184 21.552 ( -2.759 -4.463 0.000) 5.248 21.639 ( -1.604 -2.718 0.000) 3.156 21.741 ( 0.617 2.263 0.000) 2.346 21.783 ( -0.535 4.709 0.000) 4.739 21.836 ( 0.607 2.379 0.000) 2.455 21.846 ( 0.279 3.738 0.000) 3.748 21.932 ( -0.117 -2.222 0.000) 2.225 21.948 ( 0.945 -0.930 0.000) 1.326 22.005 ( -1.189 -1.940 0.000) 2.275 22.048 ( -1.994 -1.492 0.000) 2.491 ======================= Grid point 13 (10/30) ======================= q-point: ( 0.44 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -1.461 10.734 0.000) 10.833 1.326 ( -11.114 14.330 0.000) 18.135 1.551 ( 1.996 4.272 0.000) 4.715 1.646 ( 13.597 6.219 0.000) 14.952 1.736 ( -13.319 5.114 0.000) 14.267 1.825 ( 2.811 -3.840 0.000) 4.759 1.918 ( -11.421 2.745 0.000) 11.746 1.968 ( -7.749 -0.865 0.000) 7.797 2.176 ( 16.197 2.561 0.000) 16.398 2.296 ( -0.814 -3.709 0.000) 3.798 2.430 ( -7.225 1.595 0.000) 7.399 2.475 ( -5.145 3.266 0.000) 6.094 2.590 ( -0.550 2.761 0.000) 2.816 2.670 ( -6.361 -0.853 0.000) 6.418 2.744 ( 4.673 -0.858 0.000) 4.751 2.752 ( 1.237 3.596 0.000) 3.803 2.859 ( 7.639 3.947 0.000) 8.598 2.889 ( 14.864 6.781 0.000) 16.338 2.961 ( 4.142 -1.021 0.000) 4.266 3.032 ( -9.870 0.057 0.000) 9.870 3.130 ( 0.067 -2.691 0.000) 2.692 3.205 ( -9.371 3.699 0.000) 10.075 3.292 ( -0.239 0.691 0.000) 0.731 3.319 ( -7.700 4.149 0.000) 8.747 3.452 ( 0.822 -6.487 0.000) 6.539 3.480 ( 1.182 9.432 0.000) 9.505 3.491 ( -5.888 6.723 0.000) 8.936 3.546 ( -1.297 -6.744 0.000) 6.867 3.672 ( 5.406 -5.824 0.000) 7.946 3.733 ( 1.854 -5.771 0.000) 6.061 3.819 ( -1.373 1.165 0.000) 1.800 3.840 ( -4.261 -7.496 0.000) 8.623 3.850 ( 2.330 -3.339 0.000) 4.071 3.985 ( -4.340 -1.983 0.000) 4.771 4.019 ( 5.407 -0.607 0.000) 5.441 4.041 ( 1.617 5.639 0.000) 5.866 4.081 ( -3.206 -9.358 0.000) 9.892 4.130 ( -2.374 -5.248 0.000) 5.760 4.188 ( -1.574 -2.438 0.000) 2.902 4.310 ( 3.385 -11.641 0.000) 12.123 4.314 ( -2.307 -4.167 0.000) 4.763 4.404 ( -9.187 -2.960 0.000) 9.652 4.467 ( 6.067 -2.258 0.000) 6.474 4.484 ( 4.411 -0.798 0.000) 4.483 4.495 ( 6.073 -0.649 0.000) 6.107 4.615 ( -10.295 -6.052 0.000) 11.942 4.666 ( 1.154 -2.699 0.000) 2.936 4.739 ( -5.151 2.583 0.000) 5.762 4.785 ( 17.448 1.762 0.000) 17.537 4.845 ( -0.609 -14.371 0.000) 14.384 4.919 ( -2.610 -6.559 0.000) 7.059 4.947 ( 4.908 8.294 0.000) 9.637 4.985 ( 3.760 -0.763 0.000) 3.837 4.996 ( -0.424 8.759 0.000) 8.769 5.082 ( -2.871 8.866 0.000) 9.320 5.128 ( 2.056 1.344 0.000) 2.456 5.214 ( 3.882 3.336 0.000) 5.118 5.219 ( 1.953 -6.320 0.000) 6.615 5.289 ( -13.791 2.800 0.000) 14.072 5.349 ( 2.502 3.432 0.000) 4.247 5.389 ( 3.893 4.037 0.000) 5.608 5.502 ( 4.973 -6.017 0.000) 7.806 5.579 ( -11.024 8.225 0.000) 13.755 5.606 ( 4.203 -5.737 0.000) 7.112 5.673 ( -8.263 3.408 0.000) 8.939 5.673 ( 2.196 1.446 0.000) 2.629 5.769 ( 1.573 5.191 0.000) 5.424 5.791 ( -3.911 0.930 0.000) 4.020 5.868 ( 0.160 2.916 0.000) 2.920 5.871 ( -11.657 -1.906 0.000) 11.812 5.962 ( -17.110 -2.019 0.000) 17.229 6.041 ( -15.728 -4.174 0.000) 16.272 6.139 ( 1.641 -0.880 0.000) 1.862 6.157 ( -3.823 4.722 0.000) 6.075 6.238 ( -0.367 2.168 0.000) 2.199 6.290 ( -4.138 2.262 0.000) 4.716 6.649 ( 4.524 8.840 0.000) 9.931 6.716 ( 7.155 -5.939 0.000) 9.299 6.745 ( -5.410 4.641 0.000) 7.128 6.786 ( 5.452 -4.642 0.000) 7.160 6.861 ( 0.849 -2.281 0.000) 2.434 6.878 ( 0.751 -1.460 0.000) 1.642 6.915 ( -4.260 2.278 0.000) 4.831 7.009 ( -3.179 -1.473 0.000) 3.504 7.030 ( 0.836 -5.898 0.000) 5.957 7.043 ( -2.653 -4.706 0.000) 5.402 7.189 ( 2.110 -1.298 0.000) 2.477 7.237 ( -2.050 -2.293 0.000) 3.076 7.309 ( 0.414 0.851 0.000) 0.946 7.314 ( 0.223 -2.012 0.000) 2.024 7.430 ( 2.908 5.260 0.000) 6.010 7.456 ( 0.535 3.108 0.000) 3.154 7.463 ( -0.438 1.935 0.000) 1.984 7.491 ( -2.821 1.385 0.000) 3.142 7.564 ( 4.404 -0.541 0.000) 4.437 7.650 ( -3.180 -1.340 0.000) 3.451 7.921 ( 3.627 -3.865 0.000) 5.300 7.992 ( -2.486 -2.588 0.000) 3.589 8.157 ( 2.378 5.572 0.000) 6.058 8.175 ( 2.361 4.404 0.000) 4.997 8.261 ( 1.872 0.192 0.000) 1.882 8.328 ( -0.771 1.840 0.000) 1.995 8.400 ( -0.265 -3.042 0.000) 3.053 8.436 ( -1.953 -2.440 0.000) 3.125 8.454 ( 2.570 -3.396 0.000) 4.259 8.465 ( 0.955 -1.005 0.000) 1.386 8.626 ( 5.348 -2.170 0.000) 5.771 8.663 ( 1.915 3.970 0.000) 4.408 8.664 ( 1.073 3.538 0.000) 3.697 8.696 ( -1.665 -3.223 0.000) 3.627 8.805 ( 5.144 5.309 0.000) 7.393 8.898 ( -2.510 6.048 0.000) 6.548 8.979 ( 0.795 3.451 0.000) 3.541 8.997 ( -0.697 2.438 0.000) 2.536 9.046 ( 3.992 -2.241 0.000) 4.578 9.064 ( 3.154 -4.650 0.000) 5.619 9.136 ( 4.391 -0.920 0.000) 4.486 9.156 ( 1.874 -2.561 0.000) 3.173 9.194 ( 0.885 -1.835 0.000) 2.037 9.225 ( -1.753 -0.340 0.000) 1.786 9.368 ( 2.647 3.915 0.000) 4.726 9.421 ( -2.772 3.055 0.000) 4.125 9.613 ( 1.431 -1.572 0.000) 2.126 9.622 ( 0.424 -2.425 0.000) 2.462 10.089 ( 3.548 0.382 0.000) 3.568 10.155 ( -2.555 0.981 0.000) 2.737 10.172 ( 7.755 -1.144 0.000) 7.839 10.308 ( -4.944 -1.866 0.000) 5.284 12.962 ( 0.691 4.798 0.000) 4.847 12.975 ( -0.765 5.331 0.000) 5.385 12.994 ( 1.358 6.670 0.000) 6.807 13.031 ( -1.975 6.003 0.000) 6.320 13.377 ( 5.395 -5.315 0.000) 7.573 13.411 ( 4.117 -4.858 0.000) 6.368 13.484 ( 1.154 -5.071 0.000) 5.201 13.524 ( -1.457 -5.373 0.000) 5.567 13.858 ( 6.138 -0.925 0.000) 6.207 13.899 ( 13.891 -1.395 0.000) 13.960 13.921 ( -0.885 1.799 0.000) 2.005 14.013 ( 4.688 3.703 0.000) 5.974 14.131 ( -2.870 -4.386 0.000) 5.242 14.164 ( -6.986 -0.625 0.000) 7.014 14.258 ( 0.050 -1.570 0.000) 1.570 14.325 ( -0.102 -9.127 0.000) 9.127 14.450 ( 1.884 1.237 0.000) 2.254 14.474 ( -0.421 0.725 0.000) 0.839 14.566 ( -0.206 0.356 0.000) 0.411 14.619 ( -4.407 0.369 0.000) 4.423 14.721 ( 3.168 2.523 0.000) 4.049 14.787 ( -3.771 5.245 0.000) 6.460 14.807 ( 4.945 0.340 0.000) 4.957 14.895 ( -2.683 1.558 0.000) 3.102 15.329 ( 4.568 2.056 0.000) 5.009 15.388 ( 3.862 1.207 0.000) 4.046 15.453 ( -5.254 0.192 0.000) 5.257 15.497 ( -5.621 -2.315 0.000) 6.079 16.047 ( 2.708 0.780 0.000) 2.818 16.102 ( -2.240 0.244 0.000) 2.253 16.144 ( 0.384 -1.282 0.000) 1.339 16.159 ( -0.962 -0.763 0.000) 1.228 18.805 ( 0.537 1.006 0.000) 1.141 18.820 ( -0.387 0.109 0.000) 0.402 18.836 ( -0.036 0.376 0.000) 0.378 18.860 ( -1.641 -0.025 0.000) 1.641 18.932 ( -0.808 0.748 0.000) 1.101 18.939 ( -1.532 0.992 0.000) 1.826 18.992 ( 1.152 -0.183 0.000) 1.167 19.023 ( -1.684 -1.185 0.000) 2.059 19.490 ( 0.408 0.854 0.000) 0.946 19.506 ( -1.215 1.407 0.000) 1.859 19.523 ( 3.117 0.571 0.000) 3.169 19.575 ( -1.905 0.694 0.000) 2.028 19.643 ( 0.214 -0.659 0.000) 0.692 19.663 ( -1.498 -0.833 0.000) 1.714 19.698 ( 0.111 -0.934 0.000) 0.941 19.700 ( -0.226 -1.159 0.000) 1.181 21.352 ( 4.642 0.398 0.000) 4.659 21.381 ( 1.338 -0.155 0.000) 1.347 21.399 ( -0.377 -0.138 0.000) 0.402 21.445 ( -3.858 0.145 0.000) 3.860 21.464 ( 1.189 -0.900 0.000) 1.491 21.500 ( -2.140 -1.579 0.000) 2.660 21.547 ( 2.199 -3.013 0.000) 3.730 21.597 ( -2.350 -2.547 0.000) 3.466 21.757 ( 0.807 2.653 0.000) 2.773 21.772 ( -0.598 3.570 0.000) 3.620 21.848 ( 0.398 2.289 0.000) 2.323 21.851 ( 0.104 2.862 0.000) 2.864 21.944 ( 1.137 -2.181 0.000) 2.460 21.966 ( 0.074 -1.711 0.000) 1.712 21.982 ( -0.238 -1.354 0.000) 1.375 22.008 ( -1.799 -1.243 0.000) 2.187 ======================= Grid point 18 (11/30) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 0.000 20.705 0.000) 20.705 1.199 ( 0.000 -17.509 0.000) 17.509 1.356 ( 0.000 33.677 0.000) 33.677 1.608 ( 0.000 20.068 0.000) 20.068 1.804 ( 0.000 34.774 0.000) 34.774 1.993 ( 0.000 -23.896 0.000) 23.896 2.004 ( 0.000 -15.524 0.000) 15.524 2.154 ( 0.000 -5.052 0.000) 5.052 2.192 ( 0.000 20.884 0.000) 20.884 2.204 ( 0.000 5.618 0.000) 5.618 2.272 ( 0.000 0.572 0.000) 0.572 2.336 ( 0.000 4.325 0.000) 4.325 2.363 ( 0.000 -2.931 0.000) 2.931 2.372 ( 0.000 -0.012 0.000) 0.012 2.424 ( 0.000 -8.887 0.000) 8.887 2.653 ( 0.000 -20.194 0.000) 20.194 2.678 ( 0.000 11.203 0.000) 11.203 2.703 ( 0.000 15.090 0.000) 15.090 2.864 ( 0.000 -6.166 0.000) 6.166 2.983 ( 0.000 -13.947 0.000) 13.947 3.116 ( 0.000 4.089 0.000) 4.089 3.225 ( 0.000 -5.498 0.000) 5.498 3.382 ( 0.000 -4.826 0.000) 4.826 3.424 ( 0.000 -7.173 0.000) 7.173 3.437 ( 0.000 5.781 0.000) 5.781 3.566 ( 0.000 3.431 0.000) 3.431 3.618 ( 0.000 9.026 0.000) 9.026 3.833 ( 0.000 -4.210 0.000) 4.210 3.833 ( 0.000 6.763 0.000) 6.763 3.834 ( 0.000 4.986 0.000) 4.986 3.919 ( 0.000 -14.913 0.000) 14.913 3.950 ( 0.000 -18.785 0.000) 18.785 4.025 ( 0.000 4.801 0.000) 4.801 4.047 ( 0.000 -0.348 0.000) 0.348 4.185 ( 0.000 2.750 0.000) 2.750 4.220 ( 0.000 -0.133 0.000) 0.133 4.265 ( 0.000 -5.271 0.000) 5.271 4.297 ( 0.000 3.060 0.000) 3.060 4.321 ( 0.000 -10.628 0.000) 10.628 4.383 ( 0.000 -6.049 0.000) 6.049 4.438 ( 0.000 -4.145 0.000) 4.145 4.467 ( 0.000 -4.473 0.000) 4.473 4.697 ( 0.000 5.911 0.000) 5.911 4.702 ( 0.000 4.230 0.000) 4.230 4.759 ( 0.000 14.335 0.000) 14.335 4.760 ( 0.000 -3.254 0.000) 3.254 4.766 ( 0.000 -2.192 0.000) 2.192 4.956 ( 0.000 5.651 0.000) 5.651 5.072 ( 0.000 -16.554 0.000) 16.554 5.143 ( 0.000 -12.451 0.000) 12.451 5.163 ( 0.000 8.473 0.000) 8.473 5.301 ( 0.000 -4.638 0.000) 4.638 5.342 ( 0.000 2.499 0.000) 2.499 5.383 ( 0.000 -2.835 0.000) 2.835 5.484 ( 0.000 5.883 0.000) 5.883 5.489 ( 0.000 -1.341 0.000) 1.341 5.500 ( 0.000 4.449 0.000) 4.449 5.558 ( 0.000 6.033 0.000) 6.033 5.602 ( 0.000 -6.102 0.000) 6.102 5.807 ( 0.000 8.043 0.000) 8.043 5.827 ( 0.000 -14.044 0.000) 14.044 5.885 ( 0.000 12.302 0.000) 12.302 5.933 ( 0.000 -3.776 0.000) 3.776 6.003 ( 0.000 3.479 0.000) 3.479 6.033 ( 0.000 -3.872 0.000) 3.872 6.064 ( 0.000 -3.566 0.000) 3.566 6.148 ( 0.000 2.383 0.000) 2.383 6.168 ( 0.000 -0.555 0.000) 0.555 6.305 ( 0.000 5.313 0.000) 5.313 6.342 ( 0.000 0.761 0.000) 0.761 6.362 ( 0.000 -1.583 0.000) 1.583 6.384 ( 0.000 -1.477 0.000) 1.477 6.477 ( 0.000 7.565 0.000) 7.565 6.518 ( 0.000 2.355 0.000) 2.355 6.544 ( 0.000 14.926 0.000) 14.926 6.602 ( 0.000 9.468 0.000) 9.468 6.733 ( 0.000 -6.083 0.000) 6.083 6.762 ( 0.000 7.103 0.000) 7.103 6.784 ( 0.000 -8.715 0.000) 8.715 6.868 ( 0.000 11.925 0.000) 11.925 6.924 ( 0.000 -8.950 0.000) 8.950 6.969 ( 0.000 5.153 0.000) 5.153 7.044 ( 0.000 -0.182 0.000) 0.182 7.102 ( 0.000 0.354 0.000) 0.354 7.106 ( 0.000 -6.306 0.000) 6.306 7.112 ( 0.000 8.260 0.000) 8.260 7.124 ( 0.000 -0.838 0.000) 0.838 7.152 ( 0.000 -6.693 0.000) 6.693 7.170 ( 0.000 -9.515 0.000) 9.515 7.253 ( 0.000 -6.326 0.000) 6.326 7.437 ( 0.000 -2.808 0.000) 2.808 7.445 ( 0.000 2.627 0.000) 2.627 7.450 ( 0.000 -3.406 0.000) 3.406 7.477 ( 0.000 0.273 0.000) 0.273 7.530 ( 0.000 0.934 0.000) 0.934 7.543 ( 0.000 -1.098 0.000) 1.098 7.790 ( 0.000 1.808 0.000) 1.808 7.794 ( 0.000 0.707 0.000) 0.707 7.862 ( 0.000 7.179 0.000) 7.179 7.906 ( 0.000 7.254 0.000) 7.254 7.985 ( 0.000 -0.365 0.000) 0.365 7.994 ( 0.000 -1.860 0.000) 1.860 8.019 ( 0.000 -0.213 0.000) 0.213 8.037 ( 0.000 -5.756 0.000) 5.756 8.110 ( 0.000 -2.139 0.000) 2.139 8.203 ( 0.000 -3.522 0.000) 3.522 8.236 ( 0.000 6.116 0.000) 6.116 8.269 ( 0.000 1.503 0.000) 1.503 8.330 ( 0.000 1.751 0.000) 1.751 8.358 ( 0.000 0.027 0.000) 0.027 8.360 ( 0.000 3.132 0.000) 3.132 8.471 ( 0.000 -7.831 0.000) 7.831 8.579 ( 0.000 2.762 0.000) 2.762 8.714 ( 0.000 -11.203 0.000) 11.203 8.772 ( 0.000 4.085 0.000) 4.085 8.885 ( 0.000 -7.569 0.000) 7.569 8.997 ( 0.000 7.858 0.000) 7.858 9.083 ( 0.000 6.623 0.000) 6.623 9.127 ( 0.000 -5.566 0.000) 5.566 9.202 ( 0.000 -5.810 0.000) 5.810 9.361 ( 0.000 7.347 0.000) 7.347 9.473 ( 0.000 7.037 0.000) 7.037 9.477 ( 0.000 -4.724 0.000) 4.724 9.637 ( 0.000 -9.869 0.000) 9.869 9.749 ( 0.000 7.798 0.000) 7.798 9.872 ( 0.000 -5.125 0.000) 5.125 10.050 ( 0.000 5.010 0.000) 5.010 10.117 ( 0.000 -2.177 0.000) 2.177 12.675 ( 0.000 1.384 0.000) 1.384 12.705 ( 0.000 -1.629 0.000) 1.629 12.735 ( 0.000 1.045 0.000) 1.045 12.757 ( 0.000 -1.283 0.000) 1.283 13.080 ( 0.000 2.502 0.000) 2.502 13.104 ( 0.000 0.052 0.000) 0.052 13.164 ( 0.000 10.471 0.000) 10.471 13.165 ( 0.000 -0.483 0.000) 0.483 13.169 ( 0.000 -0.658 0.000) 0.658 13.352 ( 0.000 -8.970 0.000) 8.970 13.459 ( 0.000 6.734 0.000) 6.734 13.601 ( 0.000 -7.874 0.000) 7.874 14.079 ( 0.000 2.836 0.000) 2.836 14.127 ( 0.000 -1.874 0.000) 1.874 14.368 ( 0.000 1.768 0.000) 1.768 14.405 ( 0.000 -2.121 0.000) 2.121 14.494 ( 0.000 -0.457 0.000) 0.457 14.505 ( 0.000 -1.679 0.000) 1.679 14.666 ( 0.000 0.531 0.000) 0.531 14.669 ( 0.000 0.276 0.000) 0.276 14.904 ( 0.000 1.060 0.000) 1.060 14.930 ( 0.000 -1.832 0.000) 1.832 15.197 ( 0.000 3.100 0.000) 3.100 15.257 ( 0.000 5.964 0.000) 5.964 15.273 ( 0.000 -4.861 0.000) 4.861 15.366 ( 0.000 -5.361 0.000) 5.361 15.572 ( 0.000 2.524 0.000) 2.524 15.599 ( 0.000 -0.144 0.000) 0.144 15.896 ( 0.000 3.418 0.000) 3.418 15.953 ( 0.000 4.695 0.000) 4.695 15.956 ( 0.000 -2.780 0.000) 2.780 16.043 ( 0.000 -4.536 0.000) 4.536 18.864 ( 0.000 3.474 0.000) 3.474 18.875 ( 0.000 2.811 0.000) 2.811 18.925 ( 0.000 -2.364 0.000) 2.364 18.938 ( 0.000 -3.973 0.000) 3.973 19.073 ( 0.000 0.937 0.000) 0.937 19.088 ( 0.000 -0.544 0.000) 0.544 19.142 ( 0.000 1.015 0.000) 1.015 19.160 ( 0.000 -0.824 0.000) 0.824 19.263 ( 0.000 2.180 0.000) 2.180 19.309 ( 0.000 -2.699 0.000) 2.699 19.597 ( 0.000 5.315 0.000) 5.315 19.700 ( 0.000 -5.348 0.000) 5.348 19.704 ( 0.000 1.355 0.000) 1.355 19.729 ( 0.000 -1.177 0.000) 1.177 19.732 ( 0.000 1.024 0.000) 1.024 19.742 ( 0.000 -0.119 0.000) 0.119 21.143 ( 0.000 0.206 0.000) 0.206 21.150 ( 0.000 -0.523 0.000) 0.523 21.372 ( 0.000 4.698 0.000) 4.698 21.480 ( 0.000 4.664 0.000) 4.664 21.480 ( 0.000 -6.448 0.000) 6.448 21.543 ( 0.000 1.917 0.000) 1.917 21.575 ( 0.000 -5.210 0.000) 5.210 21.587 ( 0.000 -2.811 0.000) 2.811 21.837 ( 0.000 2.748 0.000) 2.748 21.858 ( 0.000 1.474 0.000) 1.474 21.879 ( 0.000 -1.689 0.000) 1.689 21.880 ( 0.000 -0.831 0.000) 0.831 21.989 ( 0.000 1.694 0.000) 1.694 22.022 ( 0.000 -1.708 0.000) 1.708 22.088 ( 0.000 0.626 0.000) 0.626 22.103 ( 0.000 -0.924 0.000) 0.924 ======================= Grid point 19 (12/30) ======================= q-point: ( 0.11 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 24.956 13.385 0.000) 28.319 1.472 ( 18.727 -10.516 0.000) 21.478 1.516 ( 13.571 27.710 0.000) 30.855 1.641 ( 3.878 15.179 0.000) 15.667 1.871 ( 5.720 16.438 0.000) 17.405 1.933 ( -2.329 -6.849 0.000) 7.234 1.936 ( -11.518 2.126 0.000) 11.713 2.079 ( -3.197 12.710 0.000) 13.106 2.094 ( 8.425 -16.576 0.000) 18.594 2.199 ( 0.879 12.359 0.000) 12.390 2.287 ( 1.086 1.195 0.000) 1.615 2.418 ( 3.434 6.029 0.000) 6.939 2.453 ( 3.926 8.424 0.000) 9.294 2.495 ( 10.881 -0.765 0.000) 10.908 2.610 ( -2.488 -16.697 0.000) 16.881 2.613 ( 12.598 -5.595 0.000) 13.785 2.726 ( 1.238 9.595 0.000) 9.675 2.733 ( -0.113 -4.828 0.000) 4.829 2.856 ( 0.979 -12.023 0.000) 12.063 2.943 ( -3.210 -11.276 0.000) 11.724 3.011 ( -5.115 5.230 0.000) 7.316 3.152 ( -2.024 -8.285 0.000) 8.528 3.299 ( 1.021 8.005 0.000) 8.070 3.424 ( -3.149 8.006 0.000) 8.603 3.480 ( 0.092 -9.901 0.000) 9.902 3.573 ( -1.413 1.763 0.000) 2.260 3.637 ( -0.783 2.749 0.000) 2.859 3.647 ( -12.096 7.139 0.000) 14.046 3.761 ( -6.301 -3.427 0.000) 7.173 3.789 ( -4.534 -3.841 0.000) 5.943 3.821 ( -7.080 -10.023 0.000) 12.271 3.903 ( -7.053 -9.000 0.000) 11.434 4.020 ( 0.644 7.062 0.000) 7.092 4.060 ( -10.908 -0.796 0.000) 10.937 4.089 ( -0.936 -1.539 0.000) 1.801 4.101 ( -0.331 1.679 0.000) 1.711 4.177 ( -6.086 2.471 0.000) 6.569 4.184 ( -4.774 -1.659 0.000) 5.054 4.272 ( -5.533 -12.590 0.000) 13.752 4.354 ( -3.781 -11.511 0.000) 12.116 4.441 ( -0.903 1.373 0.000) 1.644 4.546 ( 3.333 -8.145 0.000) 8.800 4.678 ( -5.079 2.967 0.000) 5.882 4.728 ( -3.141 2.999 0.000) 4.343 4.751 ( -1.307 4.393 0.000) 4.583 4.762 ( -3.874 8.149 0.000) 9.023 4.783 ( 0.713 4.657 0.000) 4.712 4.829 ( -5.189 2.710 0.000) 5.854 5.023 ( -10.161 -13.186 0.000) 16.647 5.033 ( -0.763 -14.193 0.000) 14.214 5.086 ( -4.330 10.033 0.000) 10.927 5.242 ( -1.832 -4.937 0.000) 5.266 5.244 ( -9.089 2.113 0.000) 9.331 5.320 ( -6.453 -5.293 0.000) 8.347 5.403 ( -14.161 6.141 0.000) 15.435 5.492 ( -4.237 2.637 0.000) 4.990 5.523 ( -6.326 2.213 0.000) 6.702 5.543 ( -6.368 -2.901 0.000) 6.997 5.577 ( 2.323 3.047 0.000) 3.831 5.757 ( -2.375 -5.353 0.000) 5.857 5.792 ( -3.186 7.028 0.000) 7.717 5.880 ( 1.856 -1.182 0.000) 2.200 5.883 ( -3.246 2.607 0.000) 4.164 5.890 ( -3.300 -1.632 0.000) 3.682 5.938 ( -9.476 -1.782 0.000) 9.642 5.992 ( -7.429 -3.507 0.000) 8.215 6.052 ( -3.069 6.188 0.000) 6.907 6.162 ( 3.881 -4.143 0.000) 5.677 6.201 ( -7.720 2.762 0.000) 8.200 6.236 ( -10.775 0.111 0.000) 10.776 6.281 ( -5.170 0.839 0.000) 5.238 6.310 ( -5.770 -1.400 0.000) 5.937 6.479 ( -1.198 6.449 0.000) 6.559 6.507 ( 0.698 5.105 0.000) 5.153 6.567 ( 2.964 15.034 0.000) 15.323 6.671 ( -3.135 4.532 0.000) 5.511 6.672 ( -2.362 5.913 0.000) 6.368 6.755 ( -2.989 -2.335 0.000) 3.793 6.811 ( -3.549 -3.365 0.000) 4.891 6.829 ( 3.397 2.183 0.000) 4.038 6.867 ( -7.699 -3.455 0.000) 8.439 6.911 ( -1.547 -5.753 0.000) 5.957 7.077 ( -0.390 3.596 0.000) 3.617 7.078 ( -1.558 -2.520 0.000) 2.963 7.081 ( -2.942 -2.247 0.000) 3.702 7.119 ( 1.403 -3.816 0.000) 4.065 7.153 ( 4.256 -0.693 0.000) 4.312 7.232 ( -1.529 -5.449 0.000) 5.659 7.256 ( 8.674 3.725 0.000) 9.439 7.327 ( 7.108 -3.618 0.000) 7.976 7.344 ( -8.062 -1.146 0.000) 8.143 7.375 ( -6.842 -2.865 0.000) 7.418 7.471 ( 3.700 4.262 0.000) 5.644 7.525 ( 4.373 0.603 0.000) 4.414 7.548 ( 1.338 0.699 0.000) 1.509 7.561 ( 2.962 -0.701 0.000) 3.043 7.826 ( 3.236 0.095 0.000) 3.237 7.844 ( 6.177 -2.103 0.000) 6.525 7.866 ( 3.431 3.999 0.000) 5.270 8.001 ( 2.428 -6.752 0.000) 7.176 8.030 ( 5.730 8.291 0.000) 10.078 8.067 ( 3.904 1.100 0.000) 4.056 8.076 ( 5.465 0.478 0.000) 5.486 8.085 ( 3.884 4.713 0.000) 6.107 8.249 ( 3.925 3.464 0.000) 5.235 8.253 ( 4.773 -3.344 0.000) 5.828 8.262 ( 8.858 -4.588 0.000) 9.976 8.263 ( 2.725 2.015 0.000) 3.389 8.402 ( 5.426 2.236 0.000) 5.869 8.466 ( 8.322 1.470 0.000) 8.451 8.467 ( 7.163 -3.141 0.000) 7.821 8.540 ( 6.499 -6.046 0.000) 8.877 8.635 ( 4.746 2.117 0.000) 5.197 8.737 ( 4.059 -8.250 0.000) 9.195 8.794 ( 1.632 2.670 0.000) 3.129 8.881 ( -1.015 -6.330 0.000) 6.410 9.013 ( 1.264 7.799 0.000) 7.900 9.107 ( 1.973 6.492 0.000) 6.786 9.135 ( 0.858 -4.841 0.000) 4.916 9.208 ( -1.299 -2.767 0.000) 3.057 9.335 ( -0.448 5.116 0.000) 5.135 9.421 ( -2.132 6.351 0.000) 6.699 9.435 ( -2.326 -4.440 0.000) 5.012 9.568 ( -4.473 -8.839 0.000) 9.907 9.793 ( 3.519 5.989 0.000) 6.946 9.891 ( 1.599 -4.205 0.000) 4.499 10.140 ( 5.757 3.383 0.000) 6.678 10.204 ( 5.960 -2.939 0.000) 6.645 12.781 ( 9.004 1.569 0.000) 9.139 12.809 ( 6.405 1.420 0.000) 6.560 12.816 ( 9.703 -2.056 0.000) 9.918 12.835 ( 6.753 -1.244 0.000) 6.867 13.109 ( 1.350 2.809 0.000) 3.117 13.130 ( 4.150 1.016 0.000) 4.273 13.161 ( -0.201 10.200 0.000) 10.202 13.197 ( 3.153 1.411 0.000) 3.454 13.247 ( 6.108 -4.435 0.000) 7.549 13.347 ( -0.327 -8.625 0.000) 8.631 13.506 ( 4.509 5.932 0.000) 7.451 13.641 ( 3.805 -7.717 0.000) 8.605 14.069 ( -2.251 1.686 0.000) 2.812 14.100 ( -0.070 -1.183 0.000) 1.185 14.372 ( 0.162 1.744 0.000) 1.752 14.411 ( 0.319 -2.348 0.000) 2.370 14.438 ( -2.649 5.504 0.000) 6.109 14.543 ( 1.370 -5.829 0.000) 5.988 14.649 ( -1.315 0.710 0.000) 1.495 14.652 ( -0.949 0.408 0.000) 1.033 14.843 ( -5.210 1.152 0.000) 5.336 14.875 ( -5.662 -2.243 0.000) 6.090 15.108 ( -4.322 9.015 0.000) 9.998 15.274 ( -3.053 -8.111 0.000) 8.666 15.281 ( 2.418 6.370 0.000) 6.813 15.392 ( 2.499 -5.147 0.000) 5.722 15.536 ( -3.398 2.069 0.000) 3.979 15.568 ( -2.129 -2.124 0.000) 3.007 15.940 ( 3.465 3.234 0.000) 4.740 16.005 ( 3.411 -3.423 0.000) 4.832 16.012 ( 4.637 3.515 0.000) 5.818 16.082 ( 3.084 -3.588 0.000) 4.731 18.858 ( -1.094 3.141 0.000) 3.326 18.861 ( -0.327 3.568 0.000) 3.583 18.919 ( -0.695 -3.161 0.000) 3.236 18.934 ( -0.447 -3.845 0.000) 3.870 19.057 ( -1.385 1.086 0.000) 1.760 19.078 ( -0.951 -0.922 0.000) 1.324 19.120 ( -3.048 2.374 0.000) 3.864 19.157 ( -1.768 -1.484 0.000) 2.308 19.268 ( 3.225 4.464 0.000) 5.507 19.352 ( 3.212 -4.286 0.000) 5.356 19.611 ( 1.310 4.362 0.000) 4.554 19.684 ( -1.790 1.521 0.000) 2.349 19.699 ( -0.128 -4.687 0.000) 4.689 19.712 ( -1.561 -0.778 0.000) 1.744 19.713 ( -1.473 0.991 0.000) 1.775 19.735 ( -0.848 -0.740 0.000) 1.126 21.151 ( 2.010 2.984 0.000) 3.597 21.221 ( 4.447 -4.699 0.000) 6.469 21.381 ( 0.800 4.432 0.000) 4.503 21.456 ( -1.900 4.025 0.000) 4.451 21.484 ( 0.296 -6.193 0.000) 6.200 21.542 ( -2.900 -4.918 0.000) 5.709 21.549 ( 0.418 1.833 0.000) 1.880 21.593 ( 0.424 -2.853 0.000) 2.885 21.833 ( -1.836 2.639 0.000) 3.215 21.843 ( 0.571 2.825 0.000) 2.882 21.872 ( -0.608 -1.387 0.000) 1.515 21.886 ( 0.613 -1.673 0.000) 1.782 21.964 ( -2.097 2.397 0.000) 3.184 22.009 ( -1.160 -2.194 0.000) 2.481 22.045 ( -3.688 2.022 0.000) 4.206 22.081 ( -1.481 -1.668 0.000) 2.231 ======================= Grid point 20 (13/30) ======================= q-point: ( 0.22 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 1.429 7.844 0.000) 7.973 1.586 ( -6.022 -5.050 0.000) 7.859 1.752 ( -4.505 17.800 0.000) 18.361 1.761 ( 9.338 10.791 0.000) 14.271 1.815 ( 8.753 7.404 0.000) 11.464 1.969 ( 2.376 -2.875 0.000) 3.729 2.035 ( 13.058 6.820 0.000) 14.732 2.198 ( 2.448 17.962 0.000) 18.128 2.201 ( -6.891 10.714 0.000) 12.739 2.308 ( 5.715 -17.793 0.000) 18.689 2.421 ( -4.392 8.089 0.000) 9.205 2.488 ( 4.006 -12.304 0.000) 12.939 2.518 ( 19.160 9.835 0.000) 21.537 2.597 ( 0.289 -8.912 0.000) 8.916 2.642 ( 1.408 -5.924 0.000) 6.089 2.673 ( 6.102 -1.709 0.000) 6.337 2.778 ( 4.742 4.073 0.000) 6.251 2.875 ( 11.525 -0.528 0.000) 11.537 2.893 ( -2.118 -7.897 0.000) 8.176 2.954 ( 7.851 -7.120 0.000) 10.598 3.051 ( 5.980 8.854 0.000) 10.684 3.251 ( -8.992 7.025 0.000) 11.410 3.295 ( 6.122 1.371 0.000) 6.274 3.326 ( 3.147 -8.835 0.000) 9.379 3.362 ( -13.428 -2.330 0.000) 13.628 3.430 ( 3.611 -2.192 0.000) 4.224 3.502 ( -12.455 -2.352 0.000) 12.675 3.609 ( -11.124 -10.501 0.000) 15.297 3.611 ( 7.205 1.318 0.000) 7.324 3.677 ( 1.900 -4.826 0.000) 5.186 3.776 ( 0.197 7.139 0.000) 7.142 3.876 ( 2.740 -1.139 0.000) 2.968 3.913 ( -2.059 6.868 0.000) 7.170 3.949 ( -7.284 7.696 0.000) 10.597 3.985 ( -6.141 3.279 0.000) 6.962 4.050 ( -2.070 3.673 0.000) 4.216 4.140 ( 0.302 -4.379 0.000) 4.389 4.170 ( 3.537 -14.462 0.000) 14.888 4.216 ( -2.670 -14.129 0.000) 14.379 4.250 ( -6.041 -9.151 0.000) 10.965 4.362 ( -5.068 10.891 0.000) 12.013 4.466 ( -8.964 -0.211 0.000) 8.967 4.520 ( -10.269 7.328 0.000) 12.615 4.558 ( -9.486 -5.455 0.000) 10.943 4.629 ( -4.708 -9.183 0.000) 10.320 4.659 ( -6.938 -7.766 0.000) 10.413 4.742 ( -7.424 0.943 0.000) 7.483 4.794 ( -11.101 -4.433 0.000) 11.954 4.796 ( -0.940 10.364 0.000) 10.407 4.970 ( -9.327 -0.338 0.000) 9.333 4.985 ( -6.400 4.717 0.000) 7.951 5.062 ( -3.542 -9.240 0.000) 9.896 5.074 ( -10.494 -2.430 0.000) 10.772 5.125 ( -11.918 -8.388 0.000) 14.573 5.157 ( -8.918 7.762 0.000) 11.823 5.288 ( -9.155 3.722 0.000) 9.882 5.324 ( -10.223 -7.810 0.000) 12.865 5.357 ( -10.323 -3.344 0.000) 10.851 5.528 ( -5.666 10.078 0.000) 11.561 5.657 ( -6.681 8.180 0.000) 10.562 5.666 ( -3.029 -3.865 0.000) 4.910 5.734 ( -8.780 0.818 0.000) 8.818 5.847 ( -3.363 5.030 0.000) 6.051 5.908 ( 2.072 0.998 0.000) 2.299 5.928 ( 1.167 4.321 0.000) 4.476 5.962 ( -4.273 1.286 0.000) 4.463 6.029 ( -2.824 5.024 0.000) 5.763 6.089 ( -2.559 -0.499 0.000) 2.607 6.105 ( 5.470 -0.814 0.000) 5.531 6.107 ( -9.762 -1.750 0.000) 9.917 6.187 ( -4.581 -0.418 0.000) 4.600 6.255 ( 2.342 -7.014 0.000) 7.395 6.361 ( -9.826 8.736 0.000) 13.148 6.520 ( -2.535 -5.076 0.000) 5.674 6.520 ( -8.142 8.587 0.000) 11.833 6.568 ( -7.535 1.932 0.000) 7.778 6.626 ( -3.456 -1.860 0.000) 3.925 6.661 ( 1.431 7.946 0.000) 8.073 6.706 ( -2.041 -4.906 0.000) 5.314 6.752 ( -10.181 2.946 0.000) 10.598 6.786 ( -11.951 1.702 0.000) 12.071 6.854 ( 5.355 -7.672 0.000) 9.356 7.037 ( -1.483 -0.477 0.000) 1.558 7.041 ( -0.689 -3.787 0.000) 3.849 7.059 ( -0.012 -2.926 0.000) 2.926 7.082 ( -6.846 -6.235 0.000) 9.260 7.171 ( -1.137 3.691 0.000) 3.862 7.249 ( 0.266 1.096 0.000) 1.128 7.266 ( 1.149 -4.375 0.000) 4.523 7.288 ( 0.944 -1.166 0.000) 1.501 7.389 ( 4.535 3.236 0.000) 5.572 7.423 ( 2.259 0.023 0.000) 2.259 7.556 ( -0.783 1.934 0.000) 2.086 7.570 ( 2.693 5.879 0.000) 6.467 7.595 ( -2.387 -1.564 0.000) 2.854 7.610 ( 3.728 1.309 0.000) 3.951 7.852 ( 1.930 6.288 0.000) 6.577 7.975 ( 5.068 2.913 0.000) 5.846 7.984 ( 4.557 -6.834 0.000) 8.214 8.112 ( 5.076 -2.657 0.000) 5.729 8.123 ( 5.621 1.240 0.000) 5.757 8.171 ( 7.005 0.834 0.000) 7.055 8.173 ( 4.410 2.653 0.000) 5.147 8.180 ( 5.468 -0.167 0.000) 5.471 8.360 ( 6.860 6.190 0.000) 9.240 8.365 ( 5.153 -0.279 0.000) 5.161 8.402 ( 3.579 -4.970 0.000) 6.124 8.460 ( 11.266 -2.243 0.000) 11.487 8.534 ( 6.689 2.297 0.000) 7.072 8.609 ( 8.271 -4.276 0.000) 9.311 8.642 ( 6.445 0.423 0.000) 6.459 8.709 ( 8.595 -4.838 0.000) 9.863 8.756 ( 6.053 5.607 0.000) 8.251 8.835 ( 2.495 -0.531 0.000) 2.551 8.850 ( 0.192 -2.032 0.000) 2.041 8.871 ( 6.528 -6.420 0.000) 9.156 9.045 ( 1.882 6.716 0.000) 6.975 9.125 ( -1.005 5.883 0.000) 5.968 9.158 ( 1.146 -4.541 0.000) 4.683 9.170 ( -0.219 1.451 0.000) 1.467 9.353 ( 1.587 3.841 0.000) 4.156 9.437 ( 3.182 2.224 0.000) 3.882 9.444 ( 2.850 -5.806 0.000) 6.468 9.510 ( -0.823 -5.162 0.000) 5.227 9.882 ( 4.958 3.220 0.000) 5.912 9.936 ( 2.848 -2.421 0.000) 3.738 10.227 ( 2.259 3.614 0.000) 4.262 10.301 ( 2.771 -3.642 0.000) 4.576 12.953 ( 6.118 3.145 0.000) 6.879 12.999 ( 7.988 -1.014 0.000) 8.052 13.000 ( 10.606 2.404 0.000) 10.875 13.039 ( 9.094 -1.279 0.000) 9.183 13.150 ( 2.709 4.856 0.000) 5.561 13.157 ( -0.131 9.105 0.000) 9.105 13.230 ( 4.161 -2.901 0.000) 5.072 13.309 ( 8.648 3.956 0.000) 9.510 13.345 ( 0.265 -9.675 0.000) 9.678 13.400 ( 8.538 -6.137 0.000) 10.514 13.654 ( 9.660 4.347 0.000) 10.593 13.757 ( 6.965 -6.195 0.000) 9.322 14.033 ( -0.014 3.296 0.000) 3.296 14.123 ( 1.356 -5.956 0.000) 6.109 14.361 ( -1.498 1.559 0.000) 2.162 14.405 ( -1.163 -3.049 0.000) 3.263 14.408 ( 0.292 8.544 0.000) 8.549 14.562 ( 0.596 -7.522 0.000) 7.546 14.627 ( -1.468 2.174 0.000) 2.623 14.650 ( 0.648 -0.202 0.000) 0.679 14.717 ( -6.486 -0.076 0.000) 6.487 14.725 ( -5.911 -0.774 0.000) 5.961 15.047 ( -1.936 8.700 0.000) 8.913 15.163 ( -6.529 -2.347 0.000) 6.938 15.346 ( 3.228 6.121 0.000) 6.920 15.444 ( -4.763 2.718 0.000) 5.484 15.452 ( 2.637 -4.848 0.000) 5.519 15.524 ( -2.193 -6.415 0.000) 6.779 16.004 ( 2.338 2.815 0.000) 3.659 16.065 ( 2.054 -3.352 0.000) 3.931 16.103 ( 3.305 1.886 0.000) 3.805 16.141 ( 2.089 -2.017 0.000) 2.904 18.840 ( -0.645 2.579 0.000) 2.658 18.852 ( -0.501 3.360 0.000) 3.397 18.893 ( -1.680 -2.895 0.000) 3.347 18.916 ( -1.262 -3.062 0.000) 3.312 19.020 ( -1.975 1.334 0.000) 2.383 19.051 ( -3.056 3.089 0.000) 4.345 19.051 ( -1.496 -1.710 0.000) 2.272 19.086 ( -4.046 -0.584 0.000) 4.088 19.368 ( 5.114 2.728 0.000) 5.796 19.424 ( 3.233 -2.821 0.000) 4.291 19.636 ( -2.632 1.960 0.000) 3.282 19.644 ( 1.557 1.944 0.000) 2.491 19.670 ( -2.321 -0.915 0.000) 2.495 19.678 ( -1.702 1.194 0.000) 2.079 19.693 ( -0.471 -2.982 0.000) 3.019 19.709 ( -1.421 -1.466 0.000) 2.041 21.212 ( 3.477 3.861 0.000) 5.196 21.303 ( 3.007 -5.415 0.000) 6.194 21.401 ( 0.904 3.527 0.000) 3.641 21.422 ( -0.841 1.840 0.000) 2.024 21.475 ( -2.894 -3.449 0.000) 4.502 21.486 ( -0.280 -5.408 0.000) 5.415 21.553 ( -0.146 1.890 0.000) 1.896 21.598 ( -0.074 -2.893 0.000) 2.894 21.802 ( -0.843 3.514 0.000) 3.614 21.859 ( 0.865 2.979 0.000) 3.102 21.861 ( -0.286 -2.379 0.000) 2.396 21.900 ( 0.341 -0.627 0.000) 0.713 21.919 ( -1.613 2.499 0.000) 2.975 21.974 ( -2.653 3.716 0.000) 4.565 21.980 ( -1.402 -3.072 0.000) 3.377 22.043 ( -1.978 -3.159 0.000) 3.727 ======================= Grid point 21 (14/30) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( -4.309 4.047 0.000) 5.912 1.522 ( 3.228 -2.010 0.000) 3.803 1.695 ( -0.678 12.896 0.000) 12.913 1.860 ( -5.132 13.914 0.000) 14.830 1.885 ( -10.559 -7.193 0.000) 12.776 1.973 ( 9.000 6.455 0.000) 11.076 2.049 ( 1.303 18.106 0.000) 18.153 2.177 ( -5.971 5.798 0.000) 8.323 2.180 ( -12.195 0.601 0.000) 12.210 2.307 ( -10.244 -5.038 0.000) 11.415 2.318 ( 3.478 -10.318 0.000) 10.889 2.462 ( -1.926 -19.980 0.000) 20.072 2.570 ( 9.313 10.257 0.000) 13.854 2.726 ( -4.625 3.255 0.000) 5.655 2.763 ( 2.368 10.680 0.000) 10.940 2.805 ( 9.226 -5.962 0.000) 10.985 2.878 ( 4.124 1.408 0.000) 4.358 2.881 ( 0.575 -7.027 0.000) 7.051 2.929 ( -0.211 6.747 0.000) 6.750 3.068 ( 1.294 -4.183 0.000) 4.379 3.130 ( -8.893 8.177 0.000) 12.082 3.209 ( -1.154 -2.047 0.000) 2.350 3.300 ( 8.566 -0.998 0.000) 8.624 3.318 ( 1.874 -0.902 0.000) 2.080 3.373 ( 0.962 -5.826 0.000) 5.905 3.432 ( 10.104 2.488 0.000) 10.406 3.473 ( 1.129 -10.411 0.000) 10.472 3.562 ( 1.455 -5.750 0.000) 5.931 3.714 ( -6.303 6.928 0.000) 9.366 3.782 ( 0.227 7.933 0.000) 7.937 3.806 ( 0.011 6.171 0.000) 6.171 3.845 ( -6.202 -4.710 0.000) 7.788 3.897 ( -3.251 -3.196 0.000) 4.559 3.906 ( 12.708 -4.881 0.000) 13.613 3.967 ( 3.474 11.738 0.000) 12.241 4.011 ( -1.374 2.991 0.000) 3.291 4.120 ( -5.080 -1.451 0.000) 5.283 4.133 ( -4.608 -3.464 0.000) 5.765 4.194 ( -2.993 -8.345 0.000) 8.866 4.237 ( 1.245 -5.658 0.000) 5.793 4.252 ( 1.850 2.907 0.000) 3.446 4.313 ( -1.128 -2.969 0.000) 3.176 4.373 ( -4.525 -6.145 0.000) 7.632 4.442 ( 1.543 4.626 0.000) 4.877 4.485 ( -3.153 -1.235 0.000) 3.386 4.513 ( -4.630 -3.677 0.000) 5.913 4.560 ( -9.337 -8.643 0.000) 12.723 4.663 ( 1.408 -8.548 0.000) 8.663 4.794 ( -7.210 0.366 0.000) 7.220 4.806 ( 3.403 1.233 0.000) 3.620 4.871 ( -8.017 3.185 0.000) 8.627 4.908 ( -2.366 -6.024 0.000) 6.472 4.911 ( -5.647 -1.186 0.000) 5.771 4.969 ( -3.437 -10.677 0.000) 11.217 5.009 ( -1.182 8.316 0.000) 8.399 5.162 ( -2.875 -6.754 0.000) 7.340 5.228 ( 1.416 1.327 0.000) 1.941 5.275 ( 1.587 -4.463 0.000) 4.737 5.403 ( -6.481 11.819 0.000) 13.479 5.472 ( -10.702 6.732 0.000) 12.644 5.552 ( -9.443 -4.345 0.000) 10.394 5.569 ( -8.052 -2.013 0.000) 8.300 5.720 ( -7.348 10.782 0.000) 13.048 5.839 ( -9.337 -0.130 0.000) 9.338 5.861 ( -3.920 3.389 0.000) 5.182 5.879 ( -3.975 1.730 0.000) 4.336 5.965 ( -0.898 7.093 0.000) 7.150 5.993 ( -8.812 4.845 0.000) 10.057 6.046 ( -5.196 -1.587 0.000) 5.433 6.076 ( -12.319 -0.182 0.000) 12.320 6.080 ( 0.820 4.698 0.000) 4.769 6.220 ( -1.804 -5.984 0.000) 6.250 6.246 ( -3.696 8.095 0.000) 8.899 6.356 ( -10.271 -3.319 0.000) 10.794 6.416 ( -9.450 2.451 0.000) 9.763 6.486 ( -12.062 3.457 0.000) 12.547 6.493 ( 3.467 0.797 0.000) 3.557 6.575 ( 1.110 -8.206 0.000) 8.280 6.625 ( 0.796 -9.584 0.000) 9.617 6.631 ( -2.750 -6.790 0.000) 7.326 6.787 ( 3.680 8.043 0.000) 8.845 6.926 ( 0.132 -5.784 0.000) 5.785 6.965 ( -4.085 -0.393 0.000) 4.104 6.997 ( -3.477 -4.577 0.000) 5.748 7.047 ( 2.638 -0.270 0.000) 2.652 7.084 ( 2.354 -3.125 0.000) 3.912 7.089 ( -5.143 6.440 0.000) 8.242 7.212 ( -3.583 -5.088 0.000) 6.223 7.302 ( 3.935 4.604 0.000) 6.056 7.381 ( 5.993 -2.651 0.000) 6.553 7.441 ( -0.222 3.982 0.000) 3.988 7.455 ( 1.803 1.889 0.000) 2.611 7.539 ( -0.554 0.805 0.000) 0.977 7.541 ( -1.677 0.067 0.000) 1.679 7.568 ( -1.619 7.437 0.000) 7.611 7.656 ( 0.199 -1.539 0.000) 1.551 7.891 ( 1.172 5.662 0.000) 5.782 8.021 ( -0.739 3.273 0.000) 3.355 8.045 ( 1.929 -9.155 0.000) 9.356 8.171 ( -0.518 -8.106 0.000) 8.123 8.204 ( 4.087 5.465 0.000) 6.824 8.292 ( 4.487 -3.981 0.000) 5.999 8.302 ( 5.377 1.450 0.000) 5.570 8.316 ( 5.685 -0.472 0.000) 5.705 8.457 ( 1.854 6.788 0.000) 7.037 8.462 ( 4.859 0.808 0.000) 4.926 8.492 ( 4.888 -1.436 0.000) 5.095 8.598 ( 0.627 -7.411 0.000) 7.437 8.675 ( 6.122 5.507 0.000) 8.234 8.734 ( 5.065 7.204 0.000) 8.806 8.768 ( 6.207 -2.440 0.000) 6.669 8.871 ( 6.480 -6.148 0.000) 8.932 8.875 ( 5.680 3.575 0.000) 6.711 8.913 ( 5.189 1.202 0.000) 5.327 8.947 ( 6.532 -2.363 0.000) 6.946 8.986 ( 4.645 -5.637 0.000) 7.304 9.085 ( 1.491 4.965 0.000) 5.184 9.104 ( -0.907 6.202 0.000) 6.268 9.172 ( -0.213 -1.002 0.000) 1.024 9.182 ( 0.995 -4.444 0.000) 4.554 9.404 ( 2.963 5.488 0.000) 6.236 9.494 ( 1.020 1.203 0.000) 1.577 9.509 ( 2.899 -5.507 0.000) 6.223 9.530 ( 2.480 -2.178 0.000) 3.300 9.999 ( 5.953 0.706 0.000) 5.994 10.014 ( 4.790 -0.734 0.000) 4.846 10.239 ( -0.928 3.826 0.000) 3.937 10.316 ( -1.166 -3.881 0.000) 4.052 13.046 ( 2.898 6.218 0.000) 6.860 13.116 ( 0.663 7.041 0.000) 7.072 13.135 ( 3.417 6.576 0.000) 7.411 13.168 ( 2.623 -0.996 0.000) 2.805 13.169 ( 3.326 5.154 0.000) 6.134 13.231 ( 4.167 -1.836 0.000) 4.554 13.301 ( 3.092 -7.025 0.000) 7.675 13.357 ( 0.741 -10.865 0.000) 10.890 13.567 ( 14.671 0.961 0.000) 14.702 13.611 ( 11.514 -3.579 0.000) 12.058 13.879 ( 9.871 1.147 0.000) 9.938 13.909 ( 7.289 -2.358 0.000) 7.661 14.060 ( 1.620 3.450 0.000) 3.812 14.148 ( 1.388 -6.308 0.000) 6.459 14.301 ( -4.545 1.244 0.000) 4.713 14.348 ( -5.011 -3.680 0.000) 6.217 14.449 ( 2.878 6.136 0.000) 6.778 14.540 ( -4.227 2.540 0.000) 4.931 14.575 ( 0.573 -6.533 0.000) 6.558 14.578 ( -3.914 -1.462 0.000) 4.179 14.704 ( 2.189 1.140 0.000) 2.469 14.715 ( 3.546 -0.048 0.000) 3.546 15.002 ( -3.008 4.269 0.000) 5.222 15.022 ( -6.727 2.504 0.000) 7.178 15.367 ( -1.819 4.297 0.000) 4.666 15.398 ( 1.643 4.795 0.000) 5.069 15.478 ( -2.104 -7.099 0.000) 7.404 15.481 ( -0.165 -3.658 0.000) 3.662 16.040 ( 1.330 2.629 0.000) 2.946 16.093 ( 0.849 -2.845 0.000) 2.969 16.138 ( 0.040 1.020 0.000) 1.021 16.160 ( -0.294 -1.171 0.000) 1.208 18.830 ( -0.296 1.392 0.000) 1.424 18.840 ( -0.630 2.507 0.000) 2.585 18.857 ( -1.559 -1.290 0.000) 2.023 18.884 ( -1.696 -1.859 0.000) 2.516 18.981 ( -1.671 1.641 0.000) 2.342 19.001 ( -1.679 1.087 0.000) 2.000 19.009 ( -3.032 0.311 0.000) 3.048 19.019 ( -1.489 -2.229 0.000) 2.680 19.463 ( 3.801 1.121 0.000) 3.963 19.478 ( 1.986 -0.456 0.000) 2.038 19.582 ( -2.363 2.273 0.000) 3.279 19.620 ( -2.301 -1.258 0.000) 2.622 19.649 ( -0.931 1.272 0.000) 1.576 19.666 ( 0.312 0.008 0.000) 0.313 19.681 ( -0.601 -1.359 0.000) 1.486 19.683 ( -0.990 -1.792 0.000) 2.047 21.289 ( 3.742 2.900 0.000) 4.734 21.346 ( 1.420 -2.211 0.000) 2.627 21.413 ( 0.138 2.064 0.000) 2.068 21.430 ( 1.055 -0.837 0.000) 1.347 21.443 ( 0.455 -2.272 0.000) 2.317 21.468 ( -1.460 -3.746 0.000) 4.021 21.538 ( -1.292 1.984 0.000) 2.367 21.585 ( -1.308 -2.821 0.000) 3.109 21.800 ( 0.537 3.576 0.000) 3.616 21.865 ( 0.657 -2.934 0.000) 3.007 21.872 ( -0.584 4.422 0.000) 4.461 21.882 ( 0.076 2.435 0.000) 2.436 21.923 ( 0.742 -1.690 0.000) 1.846 21.935 ( -1.277 3.688 0.000) 3.903 21.953 ( -1.234 -3.520 0.000) 3.730 22.003 ( -1.754 -3.201 0.000) 3.650 ======================= Grid point 22 (15/30) ======================= q-point: ( 0.44 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 3.609 11.400 0.000) 11.957 1.617 ( 6.953 -4.507 0.000) 8.286 1.631 ( -13.488 15.670 0.000) 20.676 1.751 ( 0.925 2.487 0.000) 2.653 1.789 ( 7.672 4.691 0.000) 8.993 1.849 ( -14.465 -1.773 0.000) 14.573 1.897 ( -12.471 2.148 0.000) 12.655 1.995 ( -10.855 1.850 0.000) 11.011 2.183 ( 9.545 4.798 0.000) 10.683 2.280 ( 9.224 0.287 0.000) 9.229 2.355 ( -4.340 -8.456 0.000) 9.505 2.426 ( -2.370 -14.533 0.000) 14.725 2.653 ( -6.314 13.170 0.000) 14.606 2.664 ( 0.657 -2.813 0.000) 2.889 2.712 ( 0.742 -3.827 0.000) 3.899 2.890 ( -7.988 -1.269 0.000) 8.088 2.918 ( 2.871 8.759 0.000) 9.218 2.925 ( 0.892 1.915 0.000) 2.113 3.014 ( 7.555 2.590 0.000) 7.987 3.084 ( 2.502 -5.118 0.000) 5.696 3.107 ( 10.543 10.965 0.000) 15.212 3.253 ( 5.296 -4.014 0.000) 6.645 3.303 ( -5.212 5.742 0.000) 7.755 3.382 ( -6.917 2.636 0.000) 7.403 3.401 ( 0.617 1.074 0.000) 1.239 3.460 ( -2.847 -4.104 0.000) 4.995 3.530 ( -3.191 -5.823 0.000) 6.640 3.547 ( -0.071 -10.135 0.000) 10.135 3.631 ( 3.137 2.132 0.000) 3.793 3.679 ( -1.111 9.896 0.000) 9.958 3.736 ( 0.776 -5.618 0.000) 5.671 3.809 ( 3.368 4.523 0.000) 5.639 3.897 ( -5.497 11.384 0.000) 12.642 3.900 ( -8.977 -5.143 0.000) 10.346 3.970 ( -3.636 -1.255 0.000) 3.846 3.971 ( -5.963 -7.410 0.000) 9.511 4.079 ( 4.571 -6.060 0.000) 7.591 4.110 ( 0.588 -1.367 0.000) 1.488 4.135 ( 4.695 -6.939 0.000) 8.378 4.216 ( -2.210 -2.800 0.000) 3.567 4.240 ( -1.171 10.254 0.000) 10.321 4.284 ( -3.976 -5.429 0.000) 6.729 4.395 ( 2.534 -5.208 0.000) 5.792 4.452 ( -1.370 -9.611 0.000) 9.709 4.516 ( 5.487 2.217 0.000) 5.918 4.553 ( 2.984 6.287 0.000) 6.959 4.589 ( 2.358 -5.510 0.000) 5.993 4.652 ( -4.306 -5.874 0.000) 7.283 4.730 ( -2.102 1.089 0.000) 2.368 4.811 ( -0.925 3.839 0.000) 3.949 4.849 ( 4.219 -9.642 0.000) 10.524 4.898 ( 8.693 0.393 0.000) 8.702 4.973 ( 2.892 -4.128 0.000) 5.041 5.059 ( 9.106 -8.294 0.000) 12.317 5.113 ( 7.377 7.875 0.000) 10.790 5.189 ( -0.723 0.791 0.000) 1.071 5.240 ( -4.256 7.457 0.000) 8.586 5.254 ( -7.638 1.081 0.000) 7.714 5.291 ( -9.971 -2.621 0.000) 10.309 5.364 ( 2.486 -5.544 0.000) 6.076 5.423 ( 10.419 -0.144 0.000) 10.420 5.430 ( 9.119 -0.916 0.000) 9.164 5.645 ( 1.358 8.581 0.000) 8.688 5.718 ( -0.280 1.099 0.000) 1.135 5.751 ( -7.984 7.570 0.000) 11.002 5.757 ( -11.404 5.257 0.000) 12.557 5.804 ( -4.574 0.553 0.000) 4.607 5.878 ( -9.331 -0.107 0.000) 9.331 5.880 ( -5.050 4.153 0.000) 6.539 5.923 ( -3.203 1.357 0.000) 3.478 5.932 ( -20.116 -0.666 0.000) 20.127 5.966 ( -14.808 -3.334 0.000) 15.179 6.166 ( 4.533 5.512 0.000) 7.136 6.270 ( 5.417 -0.568 0.000) 5.447 6.282 ( -7.034 9.353 0.000) 11.703 6.386 ( -4.134 6.790 0.000) 7.950 6.561 ( 2.048 -4.930 0.000) 5.338 6.567 ( 0.523 -12.052 0.000) 12.063 6.655 ( 2.130 -11.948 0.000) 12.137 6.662 ( 1.397 -10.529 0.000) 10.621 6.846 ( 2.402 4.698 0.000) 5.277 6.897 ( -2.622 1.903 0.000) 3.240 6.918 ( 0.122 -2.864 0.000) 2.866 6.940 ( -1.803 -3.130 0.000) 3.612 7.038 ( 0.602 7.506 0.000) 7.530 7.070 ( -0.936 2.121 0.000) 2.318 7.137 ( 1.841 -4.097 0.000) 4.491 7.163 ( -1.257 -5.447 0.000) 5.590 7.382 ( 3.139 7.724 0.000) 8.338 7.425 ( -1.219 7.771 0.000) 7.866 7.479 ( 0.904 0.884 0.000) 1.265 7.497 ( 1.556 -2.536 0.000) 2.975 7.509 ( 1.219 2.419 0.000) 2.709 7.536 ( -1.125 4.624 0.000) 4.759 7.546 ( 1.565 -1.390 0.000) 2.093 7.621 ( -3.334 -2.775 0.000) 4.337 7.915 ( 1.641 4.484 0.000) 4.775 7.970 ( -3.307 2.991 0.000) 4.460 8.083 ( 1.924 -11.112 0.000) 11.277 8.131 ( -2.584 -11.613 0.000) 11.897 8.289 ( 4.037 5.462 0.000) 6.792 8.356 ( -1.420 2.349 0.000) 2.745 8.364 ( 2.557 -2.682 0.000) 3.706 8.384 ( 1.159 0.014 0.000) 1.160 8.485 ( 1.829 4.930 0.000) 5.258 8.513 ( -0.137 3.369 0.000) 3.372 8.576 ( 2.243 -2.964 0.000) 3.717 8.590 ( -0.115 -5.429 0.000) 5.430 8.774 ( 3.235 7.069 0.000) 7.774 8.804 ( 0.763 8.007 0.000) 8.044 8.890 ( 5.316 -1.802 0.000) 5.613 8.946 ( 0.444 -5.848 0.000) 5.865 8.979 ( 3.936 1.845 0.000) 4.347 9.014 ( 3.785 3.732 0.000) 5.315 9.055 ( -0.562 3.173 0.000) 3.223 9.076 ( 3.738 -2.871 0.000) 4.713 9.089 ( -1.085 2.534 0.000) 2.757 9.101 ( 4.270 -1.697 0.000) 4.595 9.147 ( -2.335 -3.151 0.000) 3.922 9.178 ( -1.859 -4.184 0.000) 4.578 9.462 ( 2.306 5.420 0.000) 5.891 9.495 ( -0.792 4.151 0.000) 4.226 9.556 ( 1.485 -4.388 0.000) 4.632 9.566 ( 0.624 -3.309 0.000) 3.368 10.107 ( 4.722 1.523 0.000) 4.961 10.142 ( 6.371 -1.946 0.000) 6.661 10.193 ( -3.301 3.031 0.000) 4.481 10.257 ( -4.356 -3.349 0.000) 5.495 13.087 ( 1.374 8.040 0.000) 8.157 13.110 ( -0.826 8.523 0.000) 8.563 13.161 ( 0.919 10.353 0.000) 10.394 13.181 ( -0.814 9.186 0.000) 9.222 13.247 ( 3.028 -7.826 0.000) 8.392 13.279 ( 0.141 -8.476 0.000) 8.478 13.356 ( 1.719 -8.357 0.000) 8.532 13.370 ( 0.230 -10.420 0.000) 10.423 13.851 ( 10.577 0.306 0.000) 10.582 13.869 ( 12.940 -1.509 0.000) 13.028 13.970 ( -0.081 3.361 0.000) 3.362 14.044 ( 0.371 -4.361 0.000) 4.377 14.087 ( 1.586 4.173 0.000) 4.464 14.172 ( -6.623 1.419 0.000) 6.773 14.180 ( 1.052 -6.102 0.000) 6.192 14.213 ( -5.212 -2.676 0.000) 5.859 14.497 ( 1.238 3.626 0.000) 3.832 14.503 ( -0.118 2.224 0.000) 2.227 14.547 ( 0.676 -2.082 0.000) 2.189 14.574 ( -0.987 -3.989 0.000) 4.110 14.775 ( 4.409 2.634 0.000) 5.136 14.807 ( 5.055 -0.694 0.000) 5.102 14.884 ( -5.968 3.832 0.000) 7.092 14.918 ( -5.117 0.156 0.000) 5.119 15.379 ( 2.533 3.061 0.000) 3.973 15.418 ( 0.429 1.817 0.000) 1.867 15.441 ( -1.318 -3.359 0.000) 3.608 15.447 ( -2.681 -0.993 0.000) 2.859 16.072 ( 1.865 1.834 0.000) 2.615 16.111 ( 1.027 -2.117 0.000) 2.353 16.114 ( -1.922 1.040 0.000) 2.185 16.138 ( -1.441 -1.332 0.000) 1.962 18.828 ( -0.096 0.572 0.000) 0.580 18.829 ( -0.339 1.390 0.000) 1.431 18.837 ( -0.106 -0.297 0.000) 0.315 18.851 ( -1.249 -0.903 0.000) 1.542 18.956 ( -0.546 1.774 0.000) 1.856 18.962 ( -1.218 1.326 0.000) 1.801 18.983 ( -0.167 -0.802 0.000) 0.819 18.993 ( -0.969 -1.923 0.000) 2.153 19.511 ( 1.329 1.217 0.000) 1.802 19.528 ( 2.515 -0.319 0.000) 2.536 19.540 ( -1.614 2.089 0.000) 2.639 19.575 ( -2.102 -1.136 0.000) 2.389 19.642 ( 0.219 0.975 0.000) 0.999 19.655 ( -0.877 0.307 0.000) 0.929 19.671 ( -0.112 -1.749 0.000) 1.752 19.674 ( -0.245 -1.412 0.000) 1.433 21.364 ( 3.270 0.815 0.000) 3.370 21.376 ( 1.622 -0.417 0.000) 1.674 21.403 ( -1.042 0.713 0.000) 1.262 21.427 ( -2.462 -1.634 0.000) 2.955 21.456 ( 1.848 0.415 0.000) 1.894 21.487 ( 2.761 -2.832 0.000) 3.955 21.501 ( -2.193 1.597 0.000) 2.713 21.544 ( -2.477 -2.779 0.000) 3.723 21.820 ( 1.235 3.710 0.000) 3.910 21.847 ( -1.309 4.076 0.000) 4.281 21.887 ( 1.285 -2.828 0.000) 3.107 21.896 ( 0.633 2.394 0.000) 2.476 21.915 ( -0.683 2.774 0.000) 2.857 21.920 ( -1.190 -2.905 0.000) 3.139 21.947 ( 0.883 -2.284 0.000) 2.449 21.971 ( -1.367 -2.612 0.000) 2.948 ======================= Grid point 45 (16/30) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.000 0.000 35.315) 35.315 0.833 ( 0.000 0.000 36.546) 36.546 1.304 ( 0.000 0.000 49.159) 49.159 1.309 ( 0.000 0.000 23.532) 23.532 1.510 ( 0.000 0.000 -16.938) 16.938 1.632 ( 0.000 0.000 -32.620) 32.620 1.716 ( 0.000 0.000 -15.336) 15.336 1.802 ( 0.000 0.000 -6.096) 6.096 1.838 ( 0.000 0.000 13.596) 13.596 2.045 ( 0.000 0.000 -7.253) 7.253 2.100 ( 0.000 0.000 -19.715) 19.715 2.320 ( 0.000 0.000 -0.022) 0.022 2.336 ( 0.000 0.000 -0.442) 0.442 2.402 ( 0.000 0.000 11.410) 11.410 2.628 ( 0.000 0.000 -32.531) 32.531 2.713 ( 0.000 0.000 -14.224) 14.224 2.877 ( 0.000 0.000 -4.673) 4.673 2.886 ( 0.000 0.000 7.948) 7.948 2.940 ( 0.000 0.000 3.446) 3.446 2.947 ( 0.000 0.000 14.021) 14.021 3.245 ( 0.000 0.000 5.874) 5.874 3.264 ( 0.000 0.000 -0.794) 0.794 3.347 ( 0.000 0.000 5.685) 5.685 3.408 ( 0.000 0.000 -0.474) 0.474 3.430 ( 0.000 0.000 7.642) 7.642 3.608 ( 0.000 0.000 2.031) 2.031 3.614 ( 0.000 0.000 -5.131) 5.131 3.648 ( 0.000 0.000 16.544) 16.544 3.885 ( 0.000 0.000 17.386) 17.386 3.888 ( 0.000 0.000 -17.926) 17.926 3.981 ( 0.000 0.000 17.481) 17.481 3.983 ( 0.000 0.000 -9.630) 9.630 4.186 ( 0.000 0.000 -2.076) 2.076 4.194 ( 0.000 0.000 -6.812) 6.812 4.253 ( 0.000 0.000 -8.964) 8.964 4.361 ( 0.000 0.000 10.557) 10.557 4.363 ( 0.000 0.000 -15.108) 15.108 4.445 ( 0.000 0.000 1.962) 1.962 4.511 ( 0.000 0.000 -2.371) 2.371 4.532 ( 0.000 0.000 -6.455) 6.455 4.539 ( 0.000 0.000 4.540) 4.540 4.613 ( 0.000 0.000 -5.955) 5.955 4.671 ( 0.000 0.000 -7.358) 7.358 4.688 ( 0.000 0.000 -7.473) 7.473 4.789 ( 0.000 0.000 3.803) 3.803 4.806 ( 0.000 0.000 13.895) 13.895 4.877 ( 0.000 0.000 1.597) 1.597 4.879 ( 0.000 0.000 2.374) 2.374 4.885 ( 0.000 0.000 -1.893) 1.893 5.013 ( 0.000 0.000 -1.707) 1.707 5.145 ( 0.000 0.000 -8.108) 8.108 5.209 ( 0.000 0.000 -0.536) 0.536 5.243 ( 0.000 0.000 -12.193) 12.193 5.287 ( 0.000 0.000 -0.725) 0.725 5.342 ( 0.000 0.000 7.237) 7.237 5.526 ( 0.000 0.000 0.354) 0.354 5.563 ( 0.000 0.000 3.307) 3.307 5.595 ( 0.000 0.000 -6.976) 6.976 5.596 ( 0.000 0.000 1.751) 1.751 5.649 ( 0.000 0.000 -2.139) 2.139 5.702 ( 0.000 0.000 -4.962) 4.962 5.738 ( 0.000 0.000 -6.842) 6.842 5.783 ( 0.000 0.000 11.806) 11.806 5.974 ( 0.000 0.000 7.215) 7.215 5.999 ( 0.000 0.000 -6.157) 6.157 6.092 ( 0.000 0.000 5.304) 5.304 6.118 ( 0.000 0.000 -0.961) 0.961 6.132 ( 0.000 0.000 -4.229) 4.229 6.136 ( 0.000 0.000 -5.670) 5.670 6.180 ( 0.000 0.000 -1.812) 1.812 6.280 ( 0.000 0.000 5.460) 5.460 6.343 ( 0.000 0.000 7.890) 7.890 6.376 ( 0.000 0.000 -0.539) 0.539 6.422 ( 0.000 0.000 6.201) 6.201 6.552 ( 0.000 0.000 -2.520) 2.520 6.655 ( 0.000 0.000 -11.810) 11.810 6.719 ( 0.000 0.000 7.339) 7.339 6.740 ( 0.000 0.000 9.653) 9.653 6.778 ( 0.000 0.000 -0.266) 0.266 6.823 ( 0.000 0.000 9.627) 9.627 6.866 ( 0.000 0.000 4.854) 4.854 7.024 ( 0.000 0.000 1.131) 1.131 7.098 ( 0.000 0.000 -10.307) 10.307 7.134 ( 0.000 0.000 -5.560) 5.560 7.152 ( 0.000 0.000 -6.553) 6.553 7.155 ( 0.000 0.000 1.686) 1.686 7.179 ( 0.000 0.000 13.257) 13.257 7.236 ( 0.000 0.000 2.139) 2.139 7.284 ( 0.000 0.000 4.757) 4.757 7.290 ( 0.000 0.000 9.216) 9.216 7.295 ( 0.000 0.000 -4.966) 4.966 7.490 ( 0.000 0.000 -14.271) 14.271 7.533 ( 0.000 0.000 13.435) 13.435 7.546 ( 0.000 0.000 -11.252) 11.252 7.578 ( 0.000 0.000 -10.196) 10.196 7.688 ( 0.000 0.000 12.577) 12.577 7.754 ( 0.000 0.000 6.447) 6.447 7.769 ( 0.000 0.000 0.006) 0.006 7.774 ( 0.000 0.000 -6.111) 6.111 7.899 ( 0.000 0.000 0.678) 0.678 7.935 ( 0.000 0.000 -5.690) 5.690 7.998 ( 0.000 0.000 12.639) 12.639 8.039 ( 0.000 0.000 -17.740) 17.740 8.104 ( 0.000 0.000 4.916) 4.916 8.151 ( 0.000 0.000 7.051) 7.051 8.202 ( 0.000 0.000 -6.106) 6.106 8.212 ( 0.000 0.000 5.469) 5.469 8.234 ( 0.000 0.000 6.558) 6.558 8.286 ( 0.000 0.000 4.786) 4.786 8.317 ( 0.000 0.000 -0.587) 0.587 8.396 ( 0.000 0.000 4.348) 4.348 8.461 ( 0.000 0.000 -7.279) 7.279 8.589 ( 0.000 0.000 -10.262) 10.262 8.626 ( 0.000 0.000 -20.545) 20.545 8.659 ( 0.000 0.000 0.383) 0.383 8.709 ( 0.000 0.000 -4.599) 4.599 9.042 ( 0.000 0.000 7.209) 7.209 9.112 ( 0.000 0.000 14.113) 14.113 9.141 ( 0.000 0.000 1.804) 1.804 9.179 ( 0.000 0.000 -4.063) 4.063 9.258 ( 0.000 0.000 -6.407) 6.407 9.376 ( 0.000 0.000 -8.299) 8.299 9.527 ( 0.000 0.000 14.373) 14.373 9.577 ( 0.000 0.000 11.231) 11.231 9.667 ( 0.000 0.000 5.130) 5.130 9.782 ( 0.000 0.000 -7.881) 7.881 9.925 ( 0.000 0.000 -1.356) 1.356 10.038 ( 0.000 0.000 -8.186) 8.186 12.661 ( 0.000 0.000 1.122) 1.122 12.693 ( 0.000 0.000 -1.447) 1.447 12.752 ( 0.000 0.000 1.067) 1.067 12.790 ( 0.000 0.000 -2.109) 2.109 12.963 ( 0.000 0.000 1.227) 1.227 12.972 ( 0.000 0.000 0.438) 0.438 13.049 ( 0.000 0.000 3.187) 3.187 13.132 ( 0.000 0.000 -3.692) 3.692 13.176 ( 0.000 0.000 3.107) 3.107 13.268 ( 0.000 0.000 -4.261) 4.261 13.595 ( 0.000 0.000 4.774) 4.774 13.714 ( 0.000 0.000 -5.215) 5.215 13.935 ( 0.000 0.000 2.773) 2.773 13.997 ( 0.000 0.000 -2.265) 2.265 14.238 ( 0.000 0.000 6.364) 6.364 14.380 ( 0.000 0.000 -5.629) 5.629 14.481 ( 0.000 0.000 3.462) 3.462 14.584 ( 0.000 0.000 -5.265) 5.265 14.635 ( 0.000 0.000 3.676) 3.676 14.668 ( 0.000 0.000 0.904) 0.904 14.951 ( 0.000 0.000 -3.966) 3.966 14.967 ( 0.000 0.000 -5.396) 5.396 15.007 ( 0.000 0.000 8.679) 8.679 15.229 ( 0.000 0.000 -10.818) 10.818 15.595 ( 0.000 0.000 8.042) 8.042 15.623 ( 0.000 0.000 7.704) 7.704 15.722 ( 0.000 0.000 9.769) 9.769 15.754 ( 0.000 0.000 -4.928) 4.928 15.785 ( 0.000 0.000 -5.296) 5.296 15.907 ( 0.000 0.000 -6.388) 6.388 16.163 ( 0.000 0.000 1.240) 1.240 16.184 ( 0.000 0.000 -0.595) 0.595 18.801 ( 0.000 0.000 0.140) 0.140 18.804 ( 0.000 0.000 -0.077) 0.077 18.958 ( 0.000 0.000 -0.482) 0.482 18.971 ( 0.000 0.000 -1.649) 1.649 19.061 ( 0.000 0.000 1.551) 1.551 19.114 ( 0.000 0.000 -3.124) 3.124 19.157 ( 0.000 0.000 6.175) 6.175 19.212 ( 0.000 0.000 6.530) 6.530 19.313 ( 0.000 0.000 -6.740) 6.740 19.326 ( 0.000 0.000 4.921) 4.921 19.366 ( 0.000 0.000 -6.254) 6.254 19.431 ( 0.000 0.000 -3.992) 3.992 19.704 ( 0.000 0.000 1.379) 1.379 19.711 ( 0.000 0.000 0.784) 0.784 19.766 ( 0.000 0.000 1.952) 1.952 19.806 ( 0.000 0.000 -1.371) 1.371 21.190 ( 0.000 0.000 1.772) 1.772 21.243 ( 0.000 0.000 -2.730) 2.730 21.428 ( 0.000 0.000 3.071) 3.071 21.486 ( 0.000 0.000 -1.779) 1.779 21.632 ( 0.000 0.000 0.385) 0.385 21.641 ( 0.000 0.000 -0.373) 0.373 21.697 ( 0.000 0.000 -0.202) 0.202 21.699 ( 0.000 0.000 -0.220) 0.220 21.752 ( 0.000 0.000 2.202) 2.202 21.807 ( 0.000 0.000 -2.479) 2.479 21.890 ( 0.000 0.000 -0.004) 0.004 21.898 ( 0.000 0.000 -0.663) 0.663 21.979 ( 0.000 0.000 2.079) 2.079 22.020 ( 0.000 0.000 -1.394) 1.394 22.071 ( 0.000 0.000 0.694) 0.694 22.079 ( 0.000 0.000 -0.003) 0.003 ======================= Grid point 46 (17/30) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 15.101 0.000 19.874) 24.960 0.913 ( 7.122 0.000 29.872) 30.709 1.323 ( 1.589 0.000 11.980) 12.085 1.388 ( -8.049 0.000 -19.101) 20.728 1.675 ( 4.201 0.000 -25.105) 25.455 1.686 ( 0.402 0.000 -5.786) 5.800 1.771 ( 23.153 0.000 14.122) 27.120 1.775 ( -0.542 0.000 -2.825) 2.877 1.957 ( 18.627 0.000 30.090) 35.390 2.131 ( 8.730 0.000 -4.114) 9.651 2.209 ( 7.844 0.000 -10.183) 12.854 2.381 ( 0.536 0.000 8.788) 8.804 2.431 ( 11.469 0.000 1.417) 11.556 2.572 ( 16.073 0.000 -0.204) 16.075 2.734 ( -1.061 0.000 -1.139) 1.557 2.795 ( 4.297 0.000 -13.999) 14.644 2.836 ( -5.421 0.000 8.396) 9.994 2.876 ( 0.951 0.000 -8.992) 9.042 2.910 ( 2.886 0.000 3.782) 4.757 2.952 ( 1.364 0.000 -3.938) 4.167 3.205 ( -0.472 0.000 -24.017) 24.021 3.225 ( -5.020 0.000 1.658) 5.287 3.272 ( -5.180 0.000 -4.964) 7.175 3.285 ( -3.336 0.000 -0.826) 3.437 3.482 ( -4.523 0.000 6.379) 7.819 3.527 ( -9.675 0.000 13.452) 16.570 3.608 ( 5.761 0.000 14.911) 15.985 3.641 ( -12.653 0.000 8.687) 15.348 3.749 ( 2.799 0.000 9.004) 9.429 3.879 ( -0.760 0.000 -14.398) 14.418 3.921 ( -10.652 0.000 5.569) 12.020 3.976 ( -2.447 0.000 6.686) 7.120 4.049 ( -0.639 0.000 -7.745) 7.772 4.073 ( -3.731 0.000 -1.139) 3.901 4.165 ( -3.639 0.000 -11.967) 12.508 4.247 ( -7.512 0.000 4.469) 8.741 4.254 ( -20.219 0.000 -6.955) 21.382 4.455 ( -1.483 0.000 -0.392) 1.534 4.482 ( -4.755 0.000 3.248) 5.759 4.508 ( -4.450 0.000 -7.470) 8.695 4.554 ( -7.296 0.000 0.971) 7.360 4.582 ( -1.100 0.000 5.563) 5.671 4.611 ( -4.746 0.000 -2.911) 5.567 4.714 ( -0.290 0.000 4.365) 4.375 4.740 ( 2.354 0.000 6.376) 6.796 4.812 ( 0.064 0.000 -4.992) 4.992 4.861 ( -0.688 0.000 -0.570) 0.894 4.871 ( 2.721 0.000 1.651) 3.183 4.916 ( 1.072 0.000 -10.134) 10.191 5.014 ( -3.818 0.000 4.318) 5.764 5.074 ( -12.295 0.000 -2.599) 12.567 5.118 ( -6.501 0.000 -14.824) 16.186 5.279 ( 2.238 0.000 3.312) 3.998 5.332 ( 2.775 0.000 -0.354) 2.797 5.333 ( -0.167 0.000 -2.881) 2.886 5.417 ( -7.533 0.000 -6.739) 10.107 5.452 ( -6.509 0.000 -0.339) 6.518 5.588 ( -7.670 0.000 6.782) 10.239 5.598 ( -8.946 0.000 -7.974) 11.984 5.630 ( 3.905 0.000 0.604) 3.951 5.659 ( -1.093 0.000 1.829) 2.130 5.703 ( -17.282 0.000 0.732) 17.297 5.837 ( 8.100 0.000 -1.698) 8.276 5.880 ( -9.889 0.000 1.948) 10.079 5.903 ( 3.349 0.000 -4.231) 5.396 5.993 ( -6.204 0.000 -8.809) 10.775 6.055 ( -1.254 0.000 4.492) 4.664 6.057 ( -5.267 0.000 -1.198) 5.401 6.104 ( -3.636 0.000 1.253) 3.846 6.159 ( -4.247 0.000 1.153) 4.400 6.197 ( -6.180 0.000 0.999) 6.260 6.229 ( -11.099 0.000 -0.188) 11.100 6.347 ( -5.949 0.000 3.458) 6.881 6.382 ( 3.413 0.000 9.091) 9.710 6.458 ( -7.825 0.000 -0.400) 7.835 6.673 ( -5.352 0.000 0.856) 5.420 6.681 ( -2.390 0.000 -0.665) 2.481 6.729 ( 0.901 0.000 -15.585) 15.611 6.761 ( -4.363 0.000 15.851) 16.440 6.846 ( 1.465 0.000 6.285) 6.454 6.943 ( 8.844 0.000 4.433) 9.893 7.013 ( -0.553 0.000 2.892) 2.944 7.032 ( -2.596 0.000 -2.679) 3.730 7.107 ( 2.547 0.000 -9.871) 10.194 7.149 ( -2.877 0.000 0.071) 2.877 7.172 ( -3.013 0.000 3.869) 4.903 7.234 ( 1.667 0.000 5.331) 5.585 7.314 ( -0.109 0.000 -0.564) 0.575 7.325 ( 7.804 0.000 3.714) 8.642 7.407 ( 7.811 0.000 11.894) 14.230 7.418 ( 7.771 0.000 -0.932) 7.826 7.436 ( -4.073 0.000 -10.720) 11.468 7.509 ( -3.778 0.000 9.994) 10.684 7.618 ( -0.404 0.000 -1.990) 2.030 7.624 ( -0.771 0.000 6.272) 6.320 7.687 ( 10.902 0.000 -6.947) 12.927 7.732 ( -0.366 0.000 5.031) 5.044 7.792 ( 2.147 0.000 -7.034) 7.354 7.815 ( -4.377 0.000 -0.969) 4.483 7.873 ( 4.628 0.000 -10.854) 11.799 7.951 ( 0.709 0.000 9.506) 9.532 7.986 ( -0.107 0.000 5.685) 5.686 8.040 ( 5.091 0.000 2.174) 5.536 8.108 ( 4.271 0.000 0.361) 4.286 8.150 ( 1.288 0.000 -0.518) 1.389 8.230 ( 5.175 0.000 5.313) 7.416 8.268 ( 4.618 0.000 -9.562) 10.619 8.283 ( 6.192 0.000 5.684) 8.405 8.346 ( 4.630 0.000 -4.369) 6.365 8.462 ( 6.007 0.000 -2.294) 6.430 8.531 ( 7.232 0.000 -9.597) 12.017 8.606 ( 7.021 0.000 -2.514) 7.458 8.655 ( 9.113 0.000 -6.178) 11.009 8.678 ( 3.046 0.000 0.210) 3.054 8.761 ( 5.096 0.000 -2.892) 5.859 8.809 ( 11.866 0.000 -10.083) 15.571 8.987 ( -4.582 0.000 5.002) 6.783 9.082 ( -7.883 0.000 -2.136) 8.167 9.186 ( 7.035 0.000 10.536) 12.669 9.203 ( 4.000 0.000 6.519) 7.649 9.394 ( 1.425 0.000 -3.983) 4.230 9.396 ( 1.987 0.000 4.073) 4.532 9.531 ( 2.713 0.000 -4.989) 5.679 9.624 ( 4.676 0.000 6.775) 8.232 9.691 ( -5.977 0.000 -6.500) 8.830 9.792 ( 8.819 0.000 -8.357) 12.150 9.974 ( 4.784 0.000 2.827) 5.556 10.143 ( 6.925 0.000 -8.551) 11.004 12.754 ( 7.146 0.000 -0.478) 7.162 12.764 ( 5.867 0.000 -0.898) 5.935 12.823 ( 5.854 0.000 0.681) 5.893 12.862 ( 5.805 0.000 -2.421) 6.290 12.974 ( 2.177 0.000 2.101) 3.025 12.982 ( 1.216 0.000 0.793) 1.452 13.128 ( 6.977 0.000 4.057) 8.070 13.178 ( 2.332 0.000 2.807) 3.649 13.286 ( 9.010 0.000 -8.524) 12.403 13.304 ( 4.093 0.000 -4.807) 6.313 13.634 ( 3.395 0.000 4.454) 5.600 13.749 ( 3.021 0.000 -5.226) 6.036 13.980 ( 4.294 0.000 3.295) 5.412 14.053 ( 5.522 0.000 -2.856) 6.217 14.229 ( -0.887 0.000 6.805) 6.863 14.383 ( 0.182 0.000 -5.700) 5.703 14.463 ( -1.182 0.000 3.831) 4.009 14.574 ( -0.916 0.000 -5.440) 5.516 14.634 ( -0.682 0.000 3.196) 3.268 14.647 ( -1.864 0.000 1.163) 2.197 14.887 ( -6.472 0.000 -2.227) 6.844 14.936 ( -1.114 0.000 -1.610) 1.958 14.993 ( -1.591 0.000 3.510) 3.854 15.185 ( -5.268 0.000 -6.723) 8.541 15.385 ( -11.181 0.000 9.920) 14.947 15.469 ( -11.383 0.000 3.678) 11.963 15.671 ( -0.976 0.000 5.337) 5.425 15.738 ( -0.029 0.000 -2.762) 2.762 15.913 ( 7.001 0.000 0.943) 7.065 15.999 ( 5.488 0.000 -5.072) 7.473 16.124 ( -2.929 0.000 5.452) 6.189 16.175 ( 0.444 0.000 0.027) 0.445 18.786 ( -0.538 0.000 -0.348) 0.641 18.788 ( -0.773 0.000 -0.203) 0.799 18.944 ( -1.075 0.000 0.114) 1.081 18.965 ( -0.733 0.000 -1.608) 1.767 19.026 ( -2.627 0.000 0.705) 2.720 19.055 ( -3.301 0.000 -1.428) 3.596 19.158 ( -0.563 0.000 4.571) 4.605 19.189 ( -4.018 0.000 2.928) 4.972 19.274 ( 4.118 0.000 5.093) 6.549 19.401 ( 2.516 0.000 -5.081) 5.670 19.470 ( 3.132 0.000 -2.822) 4.216 19.515 ( 5.377 0.000 -7.914) 9.568 19.688 ( -1.559 0.000 1.443) 2.124 19.699 ( -0.383 0.000 0.362) 0.527 19.772 ( 0.136 0.000 1.830) 1.835 19.806 ( -0.430 0.000 -0.979) 1.069 21.179 ( -0.217 0.000 3.995) 4.001 21.252 ( 0.834 0.000 -2.978) 3.092 21.423 ( -0.365 0.000 3.287) 3.308 21.486 ( 0.096 0.000 -2.098) 2.100 21.610 ( -2.669 0.000 0.582) 2.732 21.624 ( -2.501 0.000 -0.513) 2.553 21.709 ( 0.995 0.000 0.020) 0.995 21.713 ( 1.179 0.000 -0.237) 1.203 21.725 ( -1.590 0.000 2.195) 2.710 21.767 ( -2.288 0.000 -1.616) 2.801 21.790 ( -4.734 0.000 4.401) 6.464 21.863 ( -4.288 0.000 -2.160) 4.801 21.937 ( -0.699 0.000 1.218) 1.404 21.968 ( -0.873 0.000 -1.644) 1.861 22.096 ( -0.408 0.000 1.332) 1.393 22.104 ( 0.626 0.000 0.296) 0.692 ======================= Grid point 47 (18/30) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 7.038 0.000 13.232) 14.988 1.290 ( 13.522 0.000 -10.496) 17.117 1.332 ( 3.364 0.000 4.321) 5.476 1.408 ( 14.192 0.000 4.859) 15.000 1.676 ( -1.575 0.000 -10.457) 10.575 1.731 ( 0.758 0.000 -19.078) 19.093 1.850 ( 5.227 0.000 10.137) 11.405 2.061 ( 11.045 0.000 0.183) 11.046 2.262 ( 6.322 0.000 1.358) 6.467 2.279 ( -8.684 0.000 13.861) 16.357 2.360 ( 4.809 0.000 -0.268) 4.816 2.585 ( -6.230 0.000 10.278) 12.019 2.586 ( -4.670 0.000 0.808) 4.740 2.677 ( 8.980 0.000 5.211) 10.382 2.753 ( 24.972 0.000 15.678) 29.486 2.833 ( 6.171 0.000 -2.703) 6.737 2.848 ( 1.420 0.000 0.486) 1.500 2.923 ( -7.399 0.000 -8.081) 10.957 2.938 ( -3.642 0.000 -4.080) 5.470 3.035 ( 10.129 0.000 -3.006) 10.566 3.083 ( -1.838 0.000 -3.899) 4.310 3.132 ( -0.755 0.000 0.293) 0.810 3.230 ( 0.449 0.000 -4.528) 4.550 3.370 ( -2.947 0.000 10.557) 10.960 3.388 ( -3.675 0.000 7.341) 8.209 3.481 ( -0.515 0.000 6.216) 6.237 3.504 ( 19.188 0.000 -27.992) 33.937 3.647 ( -1.107 0.000 1.699) 2.028 3.745 ( -6.747 0.000 8.684) 10.997 3.777 ( -20.419 0.000 -9.308) 22.440 3.791 ( -13.103 0.000 -1.584) 13.198 3.843 ( 0.367 0.000 11.021) 11.027 3.907 ( 3.309 0.000 -4.546) 5.623 3.958 ( 1.547 0.000 -3.895) 4.191 4.087 ( 0.910 0.000 -6.848) 6.908 4.145 ( 0.880 0.000 -18.065) 18.087 4.212 ( 0.984 0.000 13.001) 13.039 4.308 ( -10.326 0.000 10.848) 14.976 4.386 ( -5.640 0.000 1.263) 5.780 4.400 ( -5.468 0.000 -1.105) 5.579 4.403 ( -5.246 0.000 10.634) 11.858 4.466 ( -4.631 0.000 0.439) 4.652 4.526 ( -2.745 0.000 4.971) 5.679 4.593 ( -8.630 0.000 7.121) 11.189 4.681 ( -5.639 0.000 -0.260) 5.645 4.757 ( -14.229 0.000 -5.914) 15.409 4.767 ( -5.974 0.000 -9.306) 11.058 4.782 ( -5.887 0.000 -8.709) 10.512 4.809 ( -12.344 0.000 -6.565) 13.981 4.847 ( -8.107 0.000 -6.210) 10.212 5.058 ( 0.879 0.000 0.607) 1.069 5.085 ( -2.299 0.000 0.788) 2.431 5.193 ( -8.061 0.000 1.674) 8.233 5.220 ( -8.488 0.000 1.097) 8.558 5.263 ( -4.236 0.000 0.041) 4.236 5.296 ( -5.560 0.000 0.229) 5.565 5.327 ( 2.768 0.000 -12.749) 13.046 5.364 ( -12.969 0.000 -2.523) 13.212 5.463 ( 1.261 0.000 8.079) 8.176 5.475 ( -5.025 0.000 4.760) 6.922 5.554 ( -12.761 0.000 2.970) 13.102 5.621 ( -15.255 0.000 -1.971) 15.382 5.694 ( -3.258 0.000 -4.811) 5.810 5.725 ( -1.283 0.000 -5.558) 5.704 5.866 ( -9.132 0.000 -2.966) 9.602 5.874 ( -10.514 0.000 0.083) 10.514 5.962 ( -7.936 0.000 -2.157) 8.223 5.977 ( -5.199 0.000 4.243) 6.711 6.044 ( -0.935 0.000 1.864) 2.085 6.182 ( -2.111 0.000 3.516) 4.101 6.200 ( 7.243 0.000 3.601) 8.089 6.217 ( 9.696 0.000 0.509) 9.709 6.246 ( 0.834 0.000 -2.676) 2.803 6.303 ( -1.053 0.000 -8.483) 8.548 6.457 ( 1.604 0.000 2.953) 3.361 6.472 ( -11.312 0.000 3.429) 11.820 6.598 ( -5.310 0.000 -2.671) 5.944 6.657 ( -6.934 0.000 8.088) 10.654 6.723 ( -9.223 0.000 2.723) 9.616 6.772 ( 3.687 0.000 -11.937) 12.494 6.897 ( -9.725 0.000 6.844) 11.892 6.970 ( -6.690 0.000 1.129) 6.785 7.006 ( -4.742 0.000 1.235) 4.900 7.078 ( -2.874 0.000 -7.197) 7.750 7.195 ( 5.719 0.000 1.448) 5.899 7.230 ( 3.694 0.000 0.542) 3.733 7.275 ( 1.941 0.000 -3.449) 3.957 7.310 ( -6.954 0.000 0.239) 6.958 7.327 ( 1.820 0.000 9.852) 10.019 7.359 ( -2.740 0.000 7.997) 8.454 7.423 ( -4.310 0.000 4.232) 6.041 7.490 ( 0.731 0.000 -2.076) 2.200 7.529 ( -0.498 0.000 6.344) 6.364 7.577 ( 0.000 0.000 8.378) 8.378 7.617 ( 3.118 0.000 -8.490) 9.044 7.763 ( -0.083 0.000 5.043) 5.044 7.827 ( 6.118 0.000 7.916) 10.005 7.850 ( 2.916 0.000 -7.767) 8.297 7.923 ( 10.295 0.000 -3.486) 10.870 7.932 ( 0.778 0.000 15.272) 15.291 7.997 ( 5.548 0.000 -12.285) 13.480 8.071 ( 5.772 0.000 -4.758) 7.480 8.114 ( 3.981 0.000 -5.204) 6.552 8.212 ( 5.009 0.000 1.305) 5.177 8.263 ( 6.944 0.000 2.925) 7.535 8.369 ( 4.815 0.000 -10.685) 11.720 8.394 ( 8.593 0.000 6.917) 11.031 8.495 ( 8.815 0.000 -4.518) 9.906 8.515 ( 14.103 0.000 -2.316) 14.292 8.599 ( 7.686 0.000 -6.519) 10.079 8.653 ( 3.107 0.000 -3.024) 4.336 8.676 ( -0.182 0.000 -1.229) 1.242 8.790 ( 6.195 0.000 -0.289) 6.201 8.854 ( 7.451 0.000 -4.849) 8.890 8.899 ( -4.404 0.000 2.846) 5.243 8.907 ( 0.089 0.000 -0.374) 0.384 8.953 ( 10.574 0.000 2.517) 10.869 9.011 ( 5.739 0.000 -1.505) 5.933 9.278 ( 3.315 0.000 11.667) 12.129 9.316 ( -0.684 0.000 12.015) 12.035 9.387 ( 4.352 0.000 2.744) 5.145 9.411 ( 0.127 0.000 3.849) 3.851 9.555 ( -6.116 0.000 -6.414) 8.863 9.588 ( 1.734 0.000 -6.872) 7.088 9.784 ( 9.050 0.000 1.808) 9.229 9.932 ( 5.447 0.000 -10.131) 11.503 10.080 ( 3.953 0.000 2.943) 4.928 10.261 ( 3.867 0.000 -8.428) 9.273 12.866 ( 2.065 0.000 -0.437) 2.111 12.872 ( 3.062 0.000 -0.751) 3.153 12.957 ( 6.335 0.000 0.168) 6.337 12.958 ( 1.893 0.000 0.073) 1.894 13.064 ( 5.811 0.000 -0.282) 5.818 13.065 ( 7.781 0.000 -0.375) 7.790 13.304 ( 8.965 0.000 3.760) 9.722 13.315 ( 11.936 0.000 5.173) 13.008 13.448 ( 6.596 0.000 -6.574) 9.313 13.475 ( 12.423 0.000 -5.698) 13.668 13.716 ( 4.001 0.000 4.014) 5.668 13.819 ( 2.944 0.000 -5.002) 5.804 14.107 ( 6.660 0.000 6.039) 8.990 14.207 ( -0.217 0.000 6.073) 6.077 14.222 ( 9.824 0.000 -4.363) 10.749 14.384 ( -0.443 0.000 -7.235) 7.249 14.435 ( -1.749 0.000 3.176) 3.625 14.548 ( -1.229 0.000 -5.125) 5.270 14.606 ( -1.634 0.000 0.291) 1.660 14.609 ( -1.088 0.000 2.381) 2.617 14.726 ( -8.523 0.000 2.376) 8.848 14.896 ( -5.138 0.000 -8.881) 10.261 14.923 ( -3.484 0.000 7.540) 8.306 15.043 ( -5.653 0.000 4.090) 6.978 15.265 ( -2.725 0.000 -2.705) 3.840 15.284 ( -4.482 0.000 1.543) 4.740 15.656 ( -1.156 0.000 5.069) 5.199 15.726 ( -1.724 0.000 -1.817) 2.505 16.021 ( 2.386 0.000 3.233) 4.019 16.093 ( 3.275 0.000 -3.294) 4.645 16.100 ( 1.047 0.000 3.222) 3.388 16.170 ( -0.790 0.000 -1.946) 2.101 18.782 ( 0.237 0.000 0.113) 0.262 18.788 ( 0.532 0.000 -0.596) 0.799 18.922 ( -0.977 0.000 0.721) 1.214 18.940 ( -1.556 0.000 -0.616) 1.673 18.964 ( -2.981 0.000 -0.370) 3.004 18.986 ( -3.291 0.000 -2.093) 3.901 19.110 ( -3.743 0.000 2.831) 4.693 19.129 ( -2.057 0.000 1.555) 2.579 19.368 ( 4.757 0.000 4.015) 6.225 19.451 ( 2.047 0.000 -1.965) 2.838 19.523 ( 1.368 0.000 -2.952) 3.253 19.559 ( 0.115 0.000 -4.652) 4.653 19.664 ( -0.503 0.000 1.829) 1.897 19.689 ( -0.632 0.000 -0.461) 0.782 19.762 ( -1.019 0.000 1.299) 1.651 19.777 ( -2.207 0.000 0.051) 2.207 21.202 ( 2.412 0.000 3.726) 4.439 21.279 ( 1.752 0.000 -3.023) 3.494 21.420 ( 0.050 0.000 3.326) 3.326 21.487 ( -0.253 0.000 -2.412) 2.425 21.539 ( -4.197 0.000 -0.181) 4.201 21.546 ( -2.375 0.000 -1.003) 2.578 21.711 ( -2.560 0.000 0.591) 2.627 21.717 ( -3.003 0.000 -0.214) 3.011 21.722 ( 0.762 0.000 1.557) 1.734 21.741 ( 0.814 0.000 1.799) 1.975 21.754 ( 0.924 0.000 -1.290) 1.587 21.784 ( -0.849 0.000 -1.342) 1.588 21.942 ( 0.665 0.000 0.541) 0.857 21.959 ( -0.203 0.000 -0.892) 0.915 22.071 ( -1.567 0.000 1.592) 2.234 22.093 ( -1.374 0.000 -0.355) 1.419 ======================= Grid point 48 (19/30) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 4.918 0.000 1.031) 5.025 1.333 ( -5.668 0.000 10.981) 12.357 1.350 ( -0.995 0.000 -11.668) 11.710 1.643 ( -2.992 0.000 8.899) 9.389 1.653 ( -6.134 0.000 -14.885) 16.099 1.811 ( 10.359 0.000 -6.246) 12.096 1.927 ( 6.593 0.000 8.454) 10.721 2.187 ( -0.777 0.000 -11.210) 11.237 2.201 ( -1.782 0.000 12.275) 12.404 2.298 ( 0.176 0.000 11.969) 11.970 2.415 ( 3.619 0.000 2.406) 4.346 2.496 ( -3.262 0.000 -9.210) 9.771 2.501 ( -6.105 0.000 0.799) 6.157 2.560 ( -0.847 0.000 -5.050) 5.121 2.683 ( -4.678 0.000 4.628) 6.580 2.783 ( -2.338 0.000 -2.081) 3.130 2.901 ( -7.295 0.000 7.380) 10.377 2.972 ( 7.331 0.000 1.375) 7.459 3.084 ( 1.312 0.000 8.393) 8.495 3.120 ( -9.445 0.000 -5.713) 11.039 3.129 ( 3.305 0.000 -5.708) 6.596 3.263 ( -1.974 0.000 1.269) 2.347 3.325 ( 6.322 0.000 8.945) 10.953 3.349 ( -9.660 0.000 -4.732) 10.756 3.357 ( 4.785 0.000 13.127) 13.971 3.498 ( -7.995 0.000 0.041) 7.995 3.508 ( 10.587 0.000 -2.484) 10.874 3.588 ( -2.274 0.000 -7.565) 7.899 3.630 ( 10.971 0.000 -5.333) 12.199 3.737 ( 1.204 0.000 9.847) 9.920 3.754 ( 3.275 0.000 -6.488) 7.268 3.924 ( 7.909 0.000 6.703) 10.367 3.965 ( -2.036 0.000 5.338) 5.713 4.020 ( -2.947 0.000 -9.668) 10.107 4.093 ( 2.603 0.000 -8.042) 8.452 4.136 ( -10.751 0.000 -0.927) 10.791 4.142 ( -10.162 0.000 9.289) 13.768 4.246 ( 9.421 0.000 -5.657) 10.989 4.253 ( -0.637 0.000 5.110) 5.150 4.334 ( 6.518 0.000 6.521) 9.220 4.354 ( -7.687 0.000 -7.008) 10.402 4.413 ( 2.697 0.000 -3.909) 4.749 4.418 ( -9.871 0.000 1.322) 9.959 4.472 ( -1.809 0.000 3.228) 3.700 4.527 ( 3.575 0.000 -5.407) 6.482 4.580 ( -9.451 0.000 -7.991) 12.377 4.615 ( -2.209 0.000 1.643) 2.753 4.635 ( -6.706 0.000 -4.374) 8.006 4.696 ( -2.902 0.000 -1.877) 3.456 4.753 ( 2.054 0.000 -6.492) 6.810 4.877 ( -4.503 0.000 -0.117) 4.504 4.919 ( -3.057 0.000 -4.030) 5.058 5.116 ( -8.158 0.000 2.307) 8.478 5.117 ( -6.035 0.000 5.038) 7.861 5.176 ( -5.202 0.000 1.461) 5.404 5.186 ( -8.480 0.000 -0.335) 8.486 5.249 ( -7.053 0.000 6.619) 9.673 5.253 ( -7.036 0.000 5.228) 8.765 5.335 ( 0.492 0.000 1.638) 1.710 5.416 ( -4.686 0.000 -2.022) 5.103 5.509 ( -2.164 0.000 1.362) 2.557 5.514 ( 5.592 0.000 -9.282) 10.837 5.562 ( -6.775 0.000 -3.923) 7.829 5.607 ( -5.279 0.000 -3.538) 6.355 5.663 ( -6.311 0.000 4.437) 7.715 5.741 ( -0.344 0.000 1.978) 2.007 5.848 ( -5.505 0.000 -2.902) 6.223 5.881 ( -2.664 0.000 -6.665) 7.178 5.959 ( -4.648 0.000 4.018) 6.144 6.019 ( -7.321 0.000 1.820) 7.544 6.253 ( -8.607 0.000 3.425) 9.263 6.276 ( -3.009 0.000 5.418) 6.197 6.305 ( -8.105 0.000 1.207) 8.194 6.359 ( 0.133 0.000 -0.805) 0.815 6.412 ( -9.550 0.000 1.207) 9.626 6.419 ( 7.848 0.000 -1.097) 7.924 6.485 ( 4.051 0.000 1.067) 4.189 6.512 ( -3.137 0.000 -1.285) 3.390 6.609 ( -1.675 0.000 -5.486) 5.736 6.647 ( -10.292 0.000 1.229) 10.365 6.845 ( -5.292 0.000 -0.277) 5.300 6.880 ( 2.460 0.000 -5.850) 6.346 6.894 ( -2.901 0.000 0.507) 2.945 6.985 ( -4.542 0.000 -7.593) 8.848 7.128 ( -5.977 0.000 4.383) 7.412 7.166 ( -5.283 0.000 -2.521) 5.854 7.268 ( -1.248 0.000 0.331) 1.291 7.311 ( 0.305 0.000 -0.706) 0.769 7.345 ( 1.136 0.000 4.263) 4.412 7.356 ( 0.093 0.000 4.683) 4.684 7.388 ( 0.950 0.000 3.387) 3.518 7.452 ( -3.225 0.000 1.252) 3.459 7.514 ( 1.516 0.000 4.021) 4.297 7.664 ( 4.203 0.000 12.670) 13.349 7.725 ( -2.492 0.000 11.268) 11.540 7.729 ( 6.304 0.000 -13.323) 14.739 7.853 ( -1.162 0.000 13.388) 13.438 7.894 ( 1.130 0.000 -8.158) 8.236 8.048 ( 6.303 0.000 10.300) 12.075 8.085 ( 4.367 0.000 -12.520) 13.260 8.102 ( 5.469 0.000 -1.598) 5.698 8.173 ( 3.073 0.000 -11.946) 12.335 8.193 ( 2.293 0.000 -4.537) 5.084 8.292 ( 1.884 0.000 -3.972) 4.396 8.419 ( 7.588 0.000 1.759) 7.789 8.460 ( 4.302 0.000 -3.546) 5.575 8.553 ( 3.997 0.000 3.882) 5.571 8.614 ( -3.368 0.000 -4.701) 5.783 8.655 ( 2.807 0.000 2.917) 4.048 8.682 ( 7.868 0.000 3.728) 8.707 8.772 ( 8.989 0.000 -1.711) 9.150 8.791 ( 9.560 0.000 -6.469) 11.543 8.847 ( 2.478 0.000 5.420) 5.960 8.934 ( 2.299 0.000 0.718) 2.408 8.977 ( 5.612 0.000 -1.962) 5.945 9.012 ( 6.670 0.000 -8.839) 11.073 9.097 ( 2.520 0.000 4.441) 5.106 9.137 ( 5.973 0.000 0.933) 6.045 9.237 ( -4.196 0.000 10.391) 11.206 9.337 ( 1.456 0.000 11.783) 11.872 9.398 ( -1.991 0.000 3.548) 4.068 9.446 ( -2.893 0.000 -1.712) 3.361 9.506 ( 4.754 0.000 -3.188) 5.724 9.607 ( 0.307 0.000 -5.684) 5.692 9.977 ( 8.929 0.000 -0.226) 8.932 10.038 ( 4.454 0.000 -3.940) 5.946 10.131 ( 1.172 0.000 3.540) 3.729 10.299 ( -0.171 0.000 -7.452) 7.454 12.891 ( 1.019 0.000 0.090) 1.023 12.902 ( 0.585 0.000 -0.847) 1.030 12.962 ( -0.904 0.000 1.402) 1.668 12.995 ( -1.060 0.000 -1.470) 1.812 13.256 ( 10.697 0.000 0.293) 10.701 13.259 ( 9.618 0.000 0.013) 9.618 13.476 ( 6.755 0.000 1.716) 6.969 13.536 ( 4.481 0.000 -3.304) 5.567 13.650 ( 15.263 0.000 4.882) 16.025 13.773 ( 13.951 0.000 -4.955) 14.805 13.799 ( 4.376 0.000 1.782) 4.725 13.853 ( 0.712 0.000 -3.116) 3.197 14.129 ( -1.780 0.000 7.250) 7.465 14.307 ( -6.195 0.000 -6.964) 9.321 14.333 ( 9.299 0.000 3.478) 9.928 14.371 ( -1.859 0.000 2.322) 2.974 14.455 ( 6.544 0.000 -3.152) 7.264 14.518 ( -2.424 0.000 -6.297) 6.748 14.551 ( -4.277 0.000 6.650) 7.907 14.603 ( 1.647 0.000 1.055) 1.956 14.631 ( 1.262 0.000 -1.635) 2.066 14.727 ( -8.211 0.000 -7.211) 10.928 14.867 ( -3.179 0.000 6.924) 7.619 14.957 ( -3.652 0.000 1.902) 4.118 15.240 ( 1.008 0.000 -1.092) 1.487 15.272 ( 2.333 0.000 -1.394) 2.717 15.603 ( -4.082 0.000 3.274) 5.233 15.652 ( -5.338 0.000 -1.165) 5.464 16.044 ( 0.974 0.000 4.390) 4.497 16.128 ( 0.511 0.000 0.547) 0.748 16.134 ( 0.719 0.000 -2.538) 2.638 16.152 ( -0.690 0.000 -1.811) 1.938 18.791 ( 0.543 0.000 0.648) 0.845 18.803 ( 0.830 0.000 -0.364) 0.906 18.882 ( -2.746 0.000 1.059) 2.943 18.900 ( -2.398 0.000 0.125) 2.401 18.930 ( -1.559 0.000 -1.713) 2.316 18.936 ( 0.383 0.000 -1.745) 1.787 19.032 ( -3.658 0.000 2.709) 4.552 19.076 ( -2.913 0.000 -0.699) 2.995 19.462 ( 3.967 0.000 2.381) 4.627 19.482 ( 1.001 0.000 0.801) 1.283 19.531 ( -0.248 0.000 -0.935) 0.967 19.553 ( -0.299 0.000 -2.901) 2.916 19.665 ( 0.428 0.000 -0.249) 0.495 19.672 ( -0.907 0.000 -0.040) 0.908 19.723 ( -2.673 0.000 0.550) 2.729 19.734 ( -1.535 0.000 0.061) 1.536 21.272 ( 3.987 0.000 2.253) 4.579 21.325 ( 2.559 0.000 -2.144) 3.339 21.417 ( -0.346 0.000 2.155) 2.183 21.469 ( -1.275 0.000 -2.193) 2.537 21.486 ( -0.772 0.000 1.079) 1.327 21.523 ( -0.073 0.000 -2.067) 2.069 21.623 ( -4.634 0.000 0.752) 4.694 21.648 ( -3.104 0.000 -1.336) 3.380 21.744 ( 1.114 0.000 1.915) 2.215 21.762 ( 0.832 0.000 1.956) 2.126 21.782 ( 1.364 0.000 -1.292) 1.879 21.798 ( 0.975 0.000 -1.051) 1.433 21.958 ( 0.828 0.000 0.097) 0.834 21.959 ( 0.242 0.000 0.081) 0.255 22.037 ( -1.714 0.000 0.989) 1.979 22.056 ( -2.040 0.000 -0.553) 2.114 ======================= Grid point 49 (20/30) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -1.079 0.000 4.432) 4.562 1.271 ( -8.982 0.000 8.737) 12.530 1.326 ( 2.801 0.000 -10.835) 11.191 1.518 ( -11.195 0.000 -11.505) 16.053 1.647 ( 11.227 0.000 5.453) 12.481 1.801 ( 3.252 0.000 -6.313) 7.101 1.972 ( -16.824 0.000 4.450) 17.402 2.029 ( -14.372 0.000 1.384) 14.439 2.194 ( 14.093 0.000 5.799) 15.239 2.353 ( 9.208 0.000 -8.819) 12.750 2.393 ( -4.059 0.000 7.281) 8.336 2.532 ( -5.995 0.000 -2.963) 6.688 2.579 ( 7.573 0.000 4.574) 8.847 2.663 ( -2.161 0.000 11.624) 11.823 2.688 ( 14.770 0.000 -5.855) 15.888 2.774 ( 1.024 0.000 6.117) 6.202 2.876 ( 7.060 0.000 0.150) 7.061 2.940 ( -3.857 0.000 -7.720) 8.630 2.953 ( -15.241 0.000 6.022) 16.388 3.039 ( -1.801 0.000 0.792) 1.968 3.062 ( -2.287 0.000 0.951) 2.477 3.159 ( 1.963 0.000 -5.805) 6.128 3.186 ( -14.003 0.000 1.858) 14.126 3.297 ( -8.307 0.000 -3.831) 9.148 3.431 ( 9.787 0.000 -1.892) 9.968 3.530 ( 2.358 0.000 13.306) 13.513 3.591 ( 7.034 0.000 -10.819) 12.904 3.720 ( 4.460 0.000 0.806) 4.532 3.721 ( -5.606 0.000 13.869) 14.959 3.775 ( -0.758 0.000 -1.663) 1.828 3.781 ( -0.712 0.000 -8.978) 9.006 3.861 ( -2.787 0.000 12.002) 12.321 3.891 ( -8.621 0.000 -1.033) 8.683 3.947 ( -5.097 0.000 6.630) 8.363 4.040 ( 8.075 0.000 -0.722) 8.108 4.084 ( 8.210 0.000 2.622) 8.618 4.163 ( -2.603 0.000 -4.538) 5.231 4.242 ( -3.411 0.000 -0.620) 3.467 4.263 ( 0.487 0.000 -12.005) 12.015 4.308 ( -2.369 0.000 -9.474) 9.765 4.309 ( 2.211 0.000 4.169) 4.719 4.413 ( -1.984 0.000 -7.741) 7.991 4.433 ( -7.222 0.000 -0.175) 7.224 4.471 ( -3.332 0.000 -2.995) 4.480 4.517 ( 8.279 0.000 1.419) 8.400 4.558 ( 4.986 0.000 -1.814) 5.306 4.623 ( -0.956 0.000 -2.188) 2.388 4.647 ( -1.668 0.000 -3.901) 4.242 4.766 ( 13.899 0.000 3.852) 14.422 4.821 ( -6.410 0.000 1.720) 6.637 4.835 ( 3.840 0.000 -1.574) 4.150 4.916 ( -5.335 0.000 -3.134) 6.188 4.983 ( -6.619 0.000 1.429) 6.771 5.008 ( -0.270 0.000 -1.475) 1.499 5.095 ( 5.236 0.000 -0.771) 5.292 5.099 ( 8.162 0.000 -1.293) 8.264 5.206 ( -3.506 0.000 0.376) 3.526 5.219 ( -4.086 0.000 1.521) 4.360 5.262 ( -5.885 0.000 2.657) 6.457 5.305 ( -6.196 0.000 -3.246) 6.995 5.350 ( -2.429 0.000 0.563) 2.494 5.439 ( 6.018 0.000 -5.964) 8.473 5.509 ( -2.560 0.000 6.185) 6.694 5.678 ( -9.079 0.000 -4.123) 9.971 5.761 ( 1.556 0.000 4.439) 4.704 5.772 ( 3.915 0.000 5.507) 6.757 5.783 ( 8.996 0.000 5.356) 10.470 5.800 ( 4.716 0.000 0.025) 4.716 5.925 ( -8.184 0.000 1.374) 8.299 5.951 ( 5.300 0.000 4.001) 6.641 6.060 ( -14.195 0.000 4.468) 14.882 6.084 ( -7.393 0.000 3.762) 8.295 6.127 ( -4.867 0.000 -2.450) 5.449 6.190 ( -2.013 0.000 -1.828) 2.719 6.248 ( -14.435 0.000 4.732) 15.191 6.282 ( -7.685 0.000 1.156) 7.772 6.552 ( 4.554 0.000 0.563) 4.588 6.613 ( 7.288 0.000 -7.512) 10.466 6.662 ( -2.793 0.000 -0.327) 2.812 6.697 ( 8.323 0.000 -2.897) 8.812 6.749 ( 3.111 0.000 -5.218) 6.075 6.784 ( -6.977 0.000 -7.453) 10.210 6.859 ( -4.079 0.000 -2.253) 4.660 6.890 ( -7.491 0.000 -4.687) 8.836 7.103 ( 3.701 0.000 2.283) 4.349 7.180 ( 5.575 0.000 -4.889) 7.415 7.202 ( -4.524 0.000 0.839) 4.601 7.288 ( -3.374 0.000 -4.724) 5.805 7.365 ( 0.996 0.000 3.016) 3.176 7.372 ( 1.172 0.000 0.369) 1.228 7.393 ( -0.869 0.000 2.083) 2.257 7.393 ( -1.651 0.000 2.749) 3.207 7.560 ( 2.972 0.000 9.978) 10.411 7.636 ( -3.974 0.000 12.054) 12.692 7.765 ( 3.500 0.000 14.909) 15.314 7.821 ( -1.958 0.000 13.557) 13.697 7.842 ( 4.063 0.000 -12.280) 12.935 7.895 ( -1.106 0.000 -9.757) 9.819 8.144 ( 3.255 0.000 7.086) 7.798 8.150 ( 2.452 0.000 -15.882) 16.070 8.189 ( -0.975 0.000 -15.226) 15.257 8.196 ( -1.591 0.000 1.034) 1.898 8.204 ( 4.011 0.000 -1.048) 4.145 8.276 ( -2.721 0.000 -3.618) 4.527 8.542 ( 3.486 0.000 -0.749) 3.565 8.545 ( 3.183 0.000 0.331) 3.200 8.571 ( -0.032 0.000 -1.266) 1.267 8.580 ( -0.580 0.000 -1.670) 1.768 8.788 ( 6.461 0.000 7.468) 9.875 8.815 ( 4.725 0.000 6.840) 8.314 8.867 ( -0.252 0.000 4.700) 4.706 8.874 ( -0.643 0.000 7.805) 7.832 8.959 ( 5.806 0.000 -4.391) 7.279 9.001 ( 4.729 0.000 -3.650) 5.974 9.028 ( -0.859 0.000 -2.905) 3.030 9.086 ( -1.159 0.000 -7.707) 7.794 9.136 ( 1.701 0.000 4.535) 4.844 9.172 ( -1.977 0.000 5.200) 5.563 9.222 ( 3.212 0.000 -1.746) 3.656 9.287 ( -3.451 0.000 -1.869) 3.925 9.399 ( 1.393 0.000 9.633) 9.734 9.424 ( -0.772 0.000 6.306) 6.353 9.577 ( 2.176 0.000 -4.870) 5.334 9.604 ( -0.588 0.000 -5.377) 5.410 10.109 ( 2.319 0.000 0.303) 2.339 10.137 ( -0.479 0.000 2.962) 3.001 10.145 ( 6.871 0.000 -2.744) 7.399 10.257 ( -3.773 0.000 -5.464) 6.640 12.914 ( 0.778 0.000 -0.051) 0.779 12.919 ( 1.660 0.000 -0.387) 1.705 12.936 ( -1.287 0.000 0.857) 1.546 12.959 ( -2.057 0.000 -1.026) 2.299 13.442 ( 7.408 0.000 0.830) 7.455 13.455 ( 7.702 0.000 -0.205) 7.705 13.542 ( -1.223 0.000 0.576) 1.352 13.560 ( -2.082 0.000 -0.862) 2.253 13.874 ( 2.683 0.000 0.620) 2.754 13.914 ( 6.677 0.000 -2.920) 7.287 13.935 ( -0.978 0.000 1.953) 2.185 13.945 ( 9.752 0.000 1.664) 9.893 14.155 ( -5.264 0.000 -1.841) 5.577 14.192 ( 9.570 0.000 -4.320) 10.500 14.249 ( -8.409 0.000 6.144) 10.415 14.397 ( -7.824 0.000 -6.327) 10.062 14.514 ( 1.411 0.000 4.085) 4.322 14.517 ( 5.486 0.000 3.267) 6.385 14.544 ( -0.377 0.000 2.129) 2.162 14.594 ( -3.073 0.000 -0.737) 3.160 14.674 ( 3.863 0.000 -1.181) 4.040 14.719 ( 6.589 0.000 -4.768) 8.133 14.779 ( -5.175 0.000 3.328) 6.152 14.857 ( -5.968 0.000 -2.794) 6.589 15.328 ( 6.877 0.000 1.688) 7.081 15.364 ( 6.272 0.000 -1.180) 6.382 15.484 ( -7.127 0.000 2.055) 7.418 15.514 ( -7.434 0.000 -0.614) 7.459 16.074 ( 1.869 0.000 2.675) 3.263 16.114 ( -1.617 0.000 1.070) 1.939 16.137 ( 0.012 0.000 -2.367) 2.367 16.142 ( -0.405 0.000 -1.207) 1.273 18.805 ( 0.847 0.000 0.797) 1.163 18.822 ( 1.055 0.000 -0.572) 1.200 18.832 ( -1.848 0.000 0.790) 2.010 18.852 ( -1.902 0.000 -0.714) 2.032 18.924 ( 0.889 0.000 0.840) 1.224 18.962 ( 1.973 0.000 -2.143) 2.913 18.963 ( -2.741 0.000 2.185) 3.505 19.014 ( -2.869 0.000 -1.887) 3.434 19.500 ( 0.845 0.000 1.816) 2.003 19.519 ( -0.845 0.000 1.436) 1.666 19.527 ( 2.067 0.000 0.449) 2.116 19.549 ( -0.293 0.000 -1.657) 1.683 19.658 ( -0.177 0.000 0.479) 0.511 19.675 ( -1.766 0.000 0.728) 1.910 19.679 ( 0.896 0.000 -1.537) 1.779 19.703 ( -1.354 0.000 -1.136) 1.768 21.358 ( 4.025 0.000 0.792) 4.102 21.378 ( 2.229 0.000 -0.719) 2.342 21.408 ( -0.695 0.000 0.846) 1.095 21.430 ( -2.679 0.000 -0.824) 2.803 21.492 ( 1.202 0.000 1.451) 1.884 21.539 ( 1.594 0.000 -2.557) 3.013 21.539 ( -3.242 0.000 1.448) 3.551 21.586 ( -2.722 0.000 -2.482) 3.683 21.764 ( 0.722 0.000 2.212) 2.327 21.772 ( 0.041 0.000 2.227) 2.227 21.805 ( 0.752 0.000 -1.249) 1.458 21.811 ( 0.167 0.000 -1.147) 1.159 21.972 ( 1.042 0.000 0.396) 1.115 21.980 ( 1.301 0.000 -0.231) 1.321 22.001 ( -1.624 0.000 0.523) 1.706 22.014 ( -1.905 0.000 -0.448) 1.957 ======================= Grid point 54 (21/30) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 0.000 11.370 27.115) 29.402 0.899 ( 0.000 9.879 30.673) 32.225 1.418 ( 0.000 9.804 14.005) 17.096 1.531 ( 0.000 0.818 -5.635) 5.694 1.621 ( 0.000 8.673 -22.833) 24.425 1.628 ( 0.000 1.956 -9.461) 9.661 1.810 ( 0.000 13.593 25.802) 29.163 1.825 ( 0.000 11.785 -7.584) 14.014 1.929 ( 0.000 2.907 -4.420) 5.290 2.048 ( 0.000 -4.921 -10.137) 11.269 2.157 ( 0.000 8.223 -10.090) 13.016 2.365 ( 0.000 6.427 -2.323) 6.833 2.372 ( 0.000 0.552 10.518) 10.533 2.429 ( 0.000 9.518 1.749) 9.677 2.621 ( 0.000 -6.472 -6.980) 9.518 2.798 ( 0.000 10.504 -17.626) 20.519 2.815 ( 0.000 -2.867 8.363) 8.841 2.868 ( 0.000 -1.188 6.779) 6.883 2.954 ( 0.000 -2.033 4.591) 5.021 3.045 ( 0.000 10.940 -11.994) 16.234 3.154 ( 0.000 -16.107 3.179) 16.418 3.230 ( 0.000 1.480 13.010) 13.094 3.325 ( 0.000 5.323 1.499) 5.530 3.414 ( 0.000 -9.453 -7.150) 11.852 3.538 ( 0.000 7.039 2.393) 7.435 3.540 ( 0.000 -2.941 -2.186) 3.665 3.626 ( 0.000 -14.489 -2.520) 14.707 3.660 ( 0.000 4.500 -2.270) 5.041 3.751 ( 0.000 8.339 14.870) 17.049 3.907 ( 0.000 -0.877 10.301) 10.338 4.015 ( 0.000 -0.275 -3.808) 3.818 4.040 ( 0.000 -2.158 1.433) 2.590 4.113 ( 0.000 -4.962 5.461) 7.378 4.126 ( 0.000 -8.849 -0.341) 8.855 4.217 ( 0.000 -11.883 -10.777) 16.042 4.270 ( 0.000 -3.754 -7.349) 8.252 4.326 ( 0.000 -1.635 -15.413) 15.500 4.329 ( 0.000 -6.843 2.340) 7.232 4.386 ( 0.000 -2.348 -2.081) 3.137 4.409 ( 0.000 0.646 6.004) 6.038 4.524 ( 0.000 3.861 -12.950) 13.513 4.632 ( 0.000 -17.216 3.747) 17.619 4.659 ( 0.000 -1.887 0.865) 2.076 4.722 ( 0.000 -8.480 1.138) 8.557 4.786 ( 0.000 3.116 7.155) 7.804 4.828 ( 0.000 -0.518 -0.020) 0.518 4.848 ( 0.000 -11.293 9.876) 15.002 4.849 ( 0.000 -4.417 -10.041) 10.970 4.954 ( 0.000 3.790 2.638) 4.618 5.035 ( 0.000 7.933 -10.709) 13.327 5.085 ( 0.000 1.163 -4.766) 4.906 5.176 ( 0.000 -5.357 -10.022) 11.364 5.213 ( 0.000 4.799 -2.439) 5.384 5.299 ( 0.000 2.919 -6.969) 7.555 5.434 ( 0.000 9.113 5.070) 10.428 5.550 ( 0.000 -4.415 2.517) 5.082 5.555 ( 0.000 2.358 0.366) 2.386 5.599 ( 0.000 0.464 -1.186) 1.274 5.707 ( 0.000 1.183 -1.643) 2.024 5.709 ( 0.000 3.423 7.478) 8.224 5.755 ( 0.000 6.265 -5.180) 8.129 5.867 ( 0.000 9.013 -4.597) 10.118 5.903 ( 0.000 9.686 6.873) 11.877 5.971 ( 0.000 2.238 -1.376) 2.628 6.038 ( 0.000 -5.919 -3.682) 6.971 6.042 ( 0.000 3.959 -3.601) 5.352 6.114 ( 0.000 2.871 6.991) 7.558 6.179 ( 0.000 5.934 -1.702) 6.173 6.191 ( 0.000 -0.292 2.203) 2.222 6.205 ( 0.000 6.277 -3.246) 7.067 6.276 ( 0.000 2.114 2.485) 3.263 6.336 ( 0.000 -1.881 2.235) 2.921 6.373 ( 0.000 -0.198 0.032) 0.200 6.480 ( 0.000 2.664 1.265) 2.949 6.527 ( 0.000 2.273 0.607) 2.352 6.673 ( 0.000 3.136 -5.124) 6.008 6.697 ( 0.000 -1.561 8.359) 8.503 6.770 ( 0.000 -3.067 -1.462) 3.398 6.821 ( 0.000 4.143 1.732) 4.491 6.862 ( 0.000 6.356 11.621) 13.246 6.880 ( 0.000 1.581 3.703) 4.026 6.992 ( 0.000 -3.626 3.106) 4.775 7.081 ( 0.000 -5.577 -0.706) 5.622 7.099 ( 0.000 -0.039 -4.312) 4.312 7.140 ( 0.000 0.237 -6.686) 6.690 7.158 ( 0.000 -1.325 -7.722) 7.835 7.185 ( 0.000 -3.624 2.723) 4.533 7.250 ( 0.000 -0.680 2.000) 2.113 7.261 ( 0.000 -2.071 0.973) 2.288 7.309 ( 0.000 8.906 14.272) 16.823 7.317 ( 0.000 -0.331 3.505) 3.521 7.463 ( 0.000 -1.956 -10.739) 10.916 7.531 ( 0.000 -0.472 12.361) 12.370 7.535 ( 0.000 -3.877 -7.233) 8.207 7.593 ( 0.000 4.040 -4.738) 6.227 7.686 ( 0.000 -1.333 0.095) 1.336 7.758 ( 0.000 4.632 2.688) 5.355 7.774 ( 0.000 1.928 3.955) 4.400 7.826 ( 0.000 -2.742 3.077) 4.122 7.907 ( 0.000 2.484 -3.817) 4.554 7.923 ( 0.000 -4.315 -3.877) 5.801 7.965 ( 0.000 3.511 -8.827) 9.500 7.998 ( 0.000 -2.547 16.179) 16.378 8.058 ( 0.000 -1.132 0.787) 1.379 8.126 ( 0.000 -0.232 -0.623) 0.665 8.186 ( 0.000 -0.948 0.242) 0.978 8.198 ( 0.000 -0.943 3.280) 3.413 8.273 ( 0.000 -1.711 5.884) 6.128 8.293 ( 0.000 1.135 -5.772) 5.883 8.302 ( 0.000 -2.074 -3.366) 3.954 8.384 ( 0.000 -1.025 2.180) 2.408 8.480 ( 0.000 -7.261 -18.236) 19.628 8.480 ( 0.000 2.214 -2.739) 3.521 8.614 ( 0.000 2.567 -9.617) 9.954 8.716 ( 0.000 -1.315 2.651) 2.959 8.784 ( 0.000 -0.167 -1.234) 1.245 9.130 ( 0.000 -1.007 3.330) 3.479 9.130 ( 0.000 2.346 5.399) 5.886 9.217 ( 0.000 8.448 -2.404) 8.784 9.273 ( 0.000 1.678 -7.139) 7.334 9.405 ( 0.000 2.730 7.240) 7.738 9.414 ( 0.000 18.835 -7.800) 20.386 9.531 ( 0.000 6.362 -1.387) 6.511 9.555 ( 0.000 -2.335 11.586) 11.819 9.648 ( 0.000 -1.962 5.141) 5.503 9.715 ( 0.000 -6.210 -7.847) 10.007 9.902 ( 0.000 -2.588 -1.505) 2.994 10.022 ( 0.000 -1.868 -8.955) 9.148 12.668 ( 0.000 0.704 1.127) 1.329 12.700 ( 0.000 0.687 -1.426) 1.583 12.729 ( 0.000 -1.249 1.021) 1.613 12.768 ( 0.000 -1.744 -1.902) 2.580 13.032 ( 0.000 6.802 2.381) 7.207 13.063 ( 0.000 1.432 2.585) 2.955 13.075 ( 0.000 5.407 -1.930) 5.741 13.132 ( 0.000 0.053 -3.184) 3.184 13.183 ( 0.000 1.276 4.033) 4.230 13.301 ( 0.000 3.760 -5.082) 6.322 13.552 ( 0.000 -4.534 4.970) 6.727 13.670 ( 0.000 -4.585 -4.835) 6.663 14.017 ( 0.000 2.959 -1.529) 3.330 14.027 ( 0.000 7.277 -4.238) 8.421 14.218 ( 0.000 -2.030 5.528) 5.889 14.356 ( 0.000 -2.514 -5.978) 6.485 14.487 ( 0.000 0.632 3.018) 3.084 14.582 ( 0.000 0.013 -5.005) 5.005 14.597 ( 0.000 -3.068 3.283) 4.494 14.664 ( 0.000 -1.147 -1.365) 1.782 14.923 ( 0.000 -0.363 0.484) 0.605 14.997 ( 0.000 -1.033 8.728) 8.789 15.035 ( 0.000 4.452 -7.347) 8.590 15.221 ( 0.000 -1.007 -10.868) 10.914 15.550 ( 0.000 -2.039 10.914) 11.103 15.676 ( 0.000 2.922 6.399) 7.035 15.719 ( 0.000 -0.688 10.242) 10.265 15.764 ( 0.000 1.654 -6.064) 6.285 15.821 ( 0.000 3.091 -4.697) 5.623 15.876 ( 0.000 -10.069 9.721) 13.996 15.931 ( 0.000 -8.647 1.742) 8.821 16.093 ( 0.000 -6.694 -3.033) 7.349 18.826 ( 0.000 2.155 0.396) 2.192 18.828 ( 0.000 2.290 0.091) 2.291 18.948 ( 0.000 -1.057 -0.211) 1.078 18.965 ( 0.000 -0.789 -1.673) 1.850 19.080 ( 0.000 1.174 1.254) 1.718 19.139 ( 0.000 -1.536 5.873) 6.070 19.148 ( 0.000 2.565 -4.324) 5.028 19.223 ( 0.000 1.060 6.879) 6.960 19.284 ( 0.000 -2.323 -5.941) 6.379 19.302 ( 0.000 -1.330 7.446) 7.564 19.395 ( 0.000 2.460 -7.590) 7.979 19.492 ( 0.000 2.831 -10.093) 10.482 19.719 ( 0.000 1.443 1.498) 2.080 19.725 ( 0.000 1.343 0.811) 1.569 19.767 ( 0.000 0.078 1.830) 1.831 19.802 ( 0.000 -0.452 -1.045) 1.139 21.194 ( 0.000 0.488 2.573) 2.619 21.261 ( 0.000 1.996 -3.101) 3.688 21.439 ( 0.000 -12.195 10.778) 16.275 21.448 ( 0.000 2.019 2.587) 3.282 21.498 ( 0.000 1.226 -1.585) 2.004 21.570 ( 0.000 -6.627 -2.550) 7.101 21.649 ( 0.000 -3.676 0.074) 3.677 21.657 ( 0.000 -4.095 -0.571) 4.135 21.789 ( 0.000 2.804 0.920) 2.951 21.814 ( 0.000 1.904 -1.044) 2.172 21.887 ( 0.000 -0.374 -0.044) 0.377 21.894 ( 0.000 -0.532 -0.547) 0.763 21.994 ( 0.000 1.353 2.610) 2.940 22.064 ( 0.000 1.376 -3.114) 3.404 22.064 ( 0.000 -0.590 0.633) 0.866 22.078 ( 0.000 -0.090 -0.273) 0.288 ======================= Grid point 55 (22/30) ======================= q-point: ( 0.11 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 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: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 14.879 12.620 11.592) 22.694 1.183 ( 10.152 16.227 18.846) 26.862 1.353 ( -1.601 2.664 -15.585) 15.892 1.545 ( 0.532 14.304 2.393) 14.513 1.609 ( -2.770 1.666 -8.041) 8.666 1.793 ( 13.603 -1.094 -0.243) 13.650 1.852 ( 2.724 6.095 -1.186) 6.781 1.921 ( 5.246 12.448 -12.675) 18.523 2.055 ( 13.500 7.856 16.001) 22.360 2.141 ( 13.647 2.428 10.666) 17.490 2.235 ( 7.569 3.950 -9.793) 12.992 2.391 ( 2.005 2.603 9.635) 10.179 2.424 ( 6.655 2.331 1.318) 7.174 2.545 ( 8.328 -2.760 2.125) 9.027 2.646 ( -2.569 -8.477 8.989) 12.620 2.760 ( -1.566 0.833 -2.952) 3.444 2.789 ( -2.044 0.996 -2.792) 3.601 2.921 ( 2.542 -0.330 -10.819) 11.118 2.937 ( 1.942 -1.723 -1.041) 2.797 3.035 ( -4.458 4.570 0.822) 6.437 3.195 ( -0.455 2.108 -8.364) 8.638 3.202 ( 4.315 -5.786 7.027) 10.074 3.325 ( 6.243 0.453 5.369) 8.246 3.377 ( -5.485 8.622 -7.629) 12.753 3.417 ( -4.107 1.623 -5.311) 6.907 3.490 ( -12.660 -5.239 8.725) 16.243 3.598 ( -8.599 -8.528 -0.354) 12.115 3.661 ( -0.151 -5.564 -6.681) 8.696 3.707 ( -0.436 9.079 9.125) 12.879 3.799 ( -1.328 2.786 7.007) 7.657 3.920 ( -5.363 -0.263 3.301) 6.303 3.965 ( -7.953 -6.892 -1.782) 10.674 4.022 ( -5.844 -2.113 -1.976) 6.521 4.104 ( -2.057 -1.387 1.557) 2.929 4.152 ( -6.198 -9.064 -4.565) 11.891 4.189 ( -5.097 -2.147 -1.713) 5.790 4.239 ( 1.604 0.054 4.656) 4.925 4.293 ( -4.550 -5.916 1.569) 7.626 4.392 ( -8.367 -1.331 -7.255) 11.154 4.500 ( -7.245 -3.139 -0.733) 7.930 4.535 ( -3.749 -3.503 -5.099) 7.234 4.576 ( -7.652 0.292 -2.632) 8.097 4.614 ( 6.082 -8.386 3.965) 11.092 4.663 ( -5.210 -3.029 0.075) 6.027 4.711 ( 4.737 -11.904 2.837) 13.123 4.749 ( -4.678 -4.739 9.210) 11.365 4.784 ( -3.186 -1.736 -11.973) 12.510 4.892 ( -4.809 -4.382 -0.210) 6.510 4.929 ( -2.738 3.731 0.330) 4.640 4.999 ( -1.559 1.442 -7.042) 7.355 5.087 ( -3.468 -1.462 -5.336) 6.530 5.184 ( -1.183 -5.114 -5.682) 7.735 5.190 ( -3.175 6.018 -5.410) 8.693 5.256 ( 0.548 -5.368 -5.325) 7.581 5.330 ( -7.932 6.402 1.626) 10.322 5.417 ( -9.436 0.118 -3.232) 9.975 5.447 ( -7.113 -1.771 3.666) 8.196 5.557 ( -8.762 -2.960 -3.023) 9.730 5.599 ( -9.352 0.453 2.454) 9.680 5.711 ( -14.349 4.853 -4.500) 15.802 5.756 ( -4.172 1.497 4.930) 6.630 5.813 ( -3.104 5.718 1.479) 6.672 5.869 ( 2.253 2.062 -1.007) 3.216 5.898 ( -4.731 4.205 2.180) 6.694 5.958 ( -2.146 8.051 -5.291) 9.870 6.013 ( -1.751 4.121 -3.440) 5.646 6.100 ( -3.020 2.513 4.614) 6.060 6.127 ( -3.759 3.800 0.258) 5.351 6.146 ( -0.720 2.379 3.721) 4.475 6.212 ( -8.639 4.629 1.255) 9.881 6.248 ( 1.427 8.075 -0.105) 8.201 6.275 ( -1.496 3.174 -0.185) 3.514 6.332 ( -3.943 0.393 0.531) 3.998 6.402 ( -1.811 -0.277 -3.007) 3.522 6.450 ( -5.313 2.868 6.886) 9.158 6.640 ( -4.503 -1.176 4.241) 6.297 6.717 ( -3.499 -0.004 -10.142) 10.729 6.727 ( -1.968 1.050 -7.259) 7.594 6.785 ( -4.280 2.226 13.245) 14.096 6.870 ( 2.339 1.996 7.947) 8.521 6.917 ( 3.207 -2.223 3.853) 5.483 6.990 ( -0.125 -3.138 2.068) 3.760 7.018 ( 0.045 -0.431 -2.929) 2.961 7.096 ( -0.213 -2.193 -5.623) 6.040 7.161 ( -2.415 -0.290 -2.185) 3.270 7.172 ( -0.946 0.850 1.273) 1.800 7.240 ( 1.471 1.327 4.921) 5.304 7.288 ( 3.791 -1.640 -1.068) 4.266 7.312 ( 3.309 -3.147 4.533) 6.435 7.349 ( 4.982 -4.110 2.004) 6.763 7.419 ( 2.087 1.307 7.688) 8.073 7.444 ( -1.957 0.516 -3.395) 3.952 7.482 ( -1.254 -1.607 2.887) 3.534 7.560 ( -0.046 -4.952 3.757) 6.216 7.641 ( 3.431 2.261 4.505) 6.097 7.710 ( 1.136 -1.366 0.338) 1.808 7.734 ( -1.589 -0.231 -5.194) 5.437 7.823 ( 4.494 -1.224 -3.668) 5.928 7.835 ( 6.331 6.636 -2.496) 9.505 7.910 ( -0.051 5.866 -5.302) 7.907 7.961 ( -0.190 1.163 5.121) 5.254 7.992 ( 2.912 0.056 4.148) 5.068 8.035 ( 5.708 -1.839 0.262) 6.003 8.122 ( 6.494 1.693 2.417) 7.133 8.148 ( 3.252 0.856 -1.510) 3.686 8.223 ( 5.404 0.193 2.980) 6.174 8.256 ( 4.149 -1.290 1.517) 4.602 8.313 ( 3.639 0.253 -3.780) 5.253 8.360 ( 7.054 1.417 -4.723) 8.606 8.455 ( 7.895 -2.603 -7.043) 10.895 8.511 ( 9.273 -1.257 -1.062) 9.418 8.520 ( 5.097 -7.159 -6.418) 10.882 8.581 ( 6.944 -2.840 -2.541) 7.921 8.678 ( 6.022 1.521 -8.153) 10.250 8.781 ( 5.189 1.764 2.648) 6.087 8.840 ( 4.474 -4.487 1.685) 6.556 9.026 ( -4.667 6.756 -0.604) 8.233 9.075 ( -5.214 -0.755 -3.370) 6.254 9.199 ( -0.178 2.035 6.143) 6.474 9.290 ( 3.692 4.131 5.218) 7.610 9.385 ( -1.378 -1.053 11.529) 11.659 9.498 ( -1.449 5.775 2.245) 6.363 9.528 ( 2.644 1.726 -3.772) 4.919 9.630 ( -0.649 -1.779 -2.814) 3.392 9.664 ( 2.450 1.074 -2.485) 3.651 9.788 ( 10.400 1.410 -10.757) 15.029 9.941 ( 3.943 -3.100 2.212) 5.482 10.118 ( 6.656 -2.630 -9.538) 11.924 12.761 ( 7.452 0.806 0.050) 7.495 12.775 ( 6.508 1.072 -0.963) 6.666 12.815 ( 7.202 -0.398 0.472) 7.228 12.850 ( 7.055 -1.146 -1.875) 7.390 13.032 ( 0.888 5.430 1.621) 5.736 13.049 ( -0.351 4.838 0.074) 4.852 13.141 ( 6.105 1.214 3.337) 7.062 13.197 ( 2.579 2.210 3.212) 4.675 13.250 ( 6.839 -2.786 -4.714) 8.761 13.340 ( 4.332 3.570 -5.746) 8.032 13.581 ( 2.740 -5.183 5.307) 7.908 13.704 ( 3.090 -4.647 -5.053) 7.528 14.044 ( 1.871 5.210 -0.377) 5.549 14.067 ( 4.779 1.473 -1.750) 5.298 14.214 ( -0.423 -1.175 4.025) 4.214 14.352 ( -0.424 -3.039 -6.401) 7.098 14.471 ( -1.103 0.814 3.515) 3.773 14.570 ( -1.088 -0.303 -4.064) 4.218 14.602 ( 0.030 -2.245 1.162) 2.528 14.653 ( -1.205 -0.484 -0.591) 1.427 14.871 ( -4.676 -0.045 1.774) 5.002 14.961 ( -2.929 -0.234 7.283) 7.854 15.014 ( -1.563 3.435 -6.717) 7.704 15.178 ( -4.688 -0.789 -7.377) 8.776 15.406 ( -8.629 2.279 10.761) 13.980 15.506 ( -10.127 3.269 4.307) 11.480 15.671 ( -1.980 -0.201 5.453) 5.805 15.722 ( -1.602 -2.484 -0.196) 2.962 15.914 ( 6.412 -0.074 1.282) 6.539 15.992 ( 5.397 -0.801 -4.336) 6.969 16.013 ( 4.177 -6.834 5.634) 9.792 16.121 ( 1.706 -5.080 -2.494) 5.911 18.809 ( -0.914 2.554 0.427) 2.746 18.817 ( -0.605 2.347 -0.001) 2.424 18.949 ( -0.033 -0.620 -0.578) 0.848 18.963 ( -0.583 -0.494 -1.536) 1.716 19.030 ( -3.417 1.056 0.960) 3.703 19.078 ( -4.321 1.964 -2.323) 5.285 19.136 ( -1.156 -1.549 4.244) 4.663 19.193 ( -3.651 -0.251 1.556) 3.977 19.281 ( 4.369 0.955 5.607) 7.173 19.400 ( 3.200 -1.011 -1.550) 3.696 19.449 ( 4.243 -0.105 -4.753) 6.372 19.539 ( 2.765 0.823 -8.862) 9.320 19.698 ( -1.726 1.143 1.501) 2.557 19.707 ( -1.107 0.905 0.537) 1.527 19.769 ( -0.176 -0.308 1.673) 1.711 19.796 ( -0.848 -0.991 -0.486) 1.392 21.188 ( 0.146 1.103 4.180) 4.326 21.269 ( 0.742 1.903 -3.199) 3.795 21.436 ( -0.607 0.055 3.810) 3.859 21.458 ( 1.026 -7.733 5.012) 9.272 21.499 ( 0.006 0.759 -1.656) 1.821 21.561 ( -1.343 -6.240 -3.064) 7.080 21.645 ( -0.906 -4.704 0.560) 4.823 21.655 ( 0.128 -4.413 -0.284) 4.424 21.778 ( -1.515 3.523 0.461) 3.863 21.786 ( -0.864 3.253 -0.001) 3.365 21.870 ( -1.575 2.314 0.348) 2.820 21.888 ( -1.137 0.986 -1.074) 1.849 21.945 ( -2.409 1.292 1.525) 3.130 21.982 ( -3.177 1.602 -1.680) 3.935 22.073 ( -0.641 -1.807 1.503) 2.436 22.096 ( -0.030 -1.106 -0.529) 1.227 ======================= Grid point 56 (23/30) ======================= q-point: ( 0.22 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 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: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 9.958 14.837 4.001) 18.311 1.385 ( 11.461 8.699 -10.269) 17.677 1.410 ( 2.895 8.334 0.206) 8.825 1.510 ( 7.842 4.067 -5.445) 10.377 1.636 ( 0.560 9.797 5.644) 11.321 1.942 ( -2.012 10.828 -13.752) 17.619 1.953 ( 3.232 9.889 12.300) 16.110 2.074 ( 12.437 -1.368 4.463) 13.284 2.232 ( 4.184 0.472 -3.252) 5.320 2.316 ( -5.989 4.530 9.829) 12.370 2.364 ( 5.925 -2.085 -7.358) 9.675 2.540 ( -4.427 -2.135 4.355) 6.566 2.573 ( -2.981 -1.517 -5.598) 6.521 2.632 ( 0.909 -9.951 -0.120) 9.993 2.659 ( 11.587 -5.394 3.907) 13.365 2.785 ( 0.132 -7.631 -5.056) 9.154 2.823 ( 26.366 5.952 23.853) 36.049 2.972 ( -4.541 5.181 4.384) 8.167 3.004 ( -2.773 -1.073 -1.369) 3.274 3.016 ( 1.860 -2.402 -2.481) 3.922 3.122 ( -0.286 2.854 -3.112) 4.232 3.192 ( -6.461 3.806 -0.586) 7.522 3.266 ( 1.417 3.880 -7.678) 8.718 3.347 ( 1.011 -3.026 4.632) 5.624 3.393 ( -1.130 -1.332 8.148) 8.333 3.457 ( 6.162 1.742 1.041) 6.488 3.507 ( 0.759 -1.470 -9.357) 9.502 3.623 ( -6.857 -0.723 2.605) 7.370 3.678 ( 0.580 -2.659 3.423) 4.373 3.712 ( -7.728 1.290 -5.182) 9.393 3.839 ( -3.258 1.943 2.490) 4.538 3.870 ( 1.491 1.492 6.135) 6.487 3.941 ( -0.806 5.584 -4.859) 7.445 4.009 ( -0.798 -0.094 -4.908) 4.973 4.086 ( -3.799 -7.674 0.707) 8.592 4.111 ( 0.442 -0.567 -4.372) 4.431 4.175 ( -5.876 -1.834 -0.633) 6.188 4.247 ( -4.771 -10.314 -1.884) 11.519 4.280 ( -3.486 -4.618 3.996) 7.032 4.303 ( -2.229 -1.017 8.734) 9.071 4.390 ( -6.647 -5.336 -0.003) 8.524 4.414 ( -8.803 2.207 -0.137) 9.076 4.552 ( -6.917 -4.766 2.648) 8.807 4.600 ( -5.536 -4.200 -2.523) 7.393 4.619 ( -6.425 2.277 0.811) 6.864 4.686 ( -9.834 -6.553 0.737) 11.840 4.718 ( -3.833 -1.628 -4.804) 6.357 4.788 ( -1.721 -4.623 -3.519) 6.060 4.896 ( -9.961 3.473 -3.736) 11.191 4.948 ( -2.738 -6.155 0.085) 6.737 4.984 ( -3.892 2.098 -7.217) 8.464 5.033 ( -3.579 -1.706 -1.652) 4.295 5.114 ( -6.053 -1.691 2.613) 6.807 5.148 ( -9.796 -3.325 1.683) 10.481 5.224 ( -7.683 -0.707 -2.013) 7.973 5.280 ( -8.370 -3.574 -9.031) 12.822 5.314 ( -4.262 -8.199 1.793) 9.413 5.327 ( -4.248 -7.765 0.630) 8.874 5.412 ( -4.911 -0.169 -6.012) 7.765 5.442 ( -6.416 0.025 -6.757) 9.318 5.562 ( -9.537 2.867 3.806) 10.661 5.649 ( -13.379 2.627 -2.187) 13.809 5.753 ( -4.600 7.008 1.092) 8.453 5.840 ( -9.495 5.334 -1.855) 11.047 5.855 ( -7.634 3.378 0.862) 8.393 5.949 ( -7.596 -0.393 -1.415) 7.736 5.965 ( -10.201 4.853 -0.129) 11.297 6.016 ( -3.954 2.769 -2.284) 5.340 6.067 ( -3.816 2.862 5.309) 7.137 6.210 ( -3.884 2.386 6.010) 7.543 6.235 ( 1.365 2.205 2.786) 3.806 6.271 ( 3.743 5.354 -0.676) 6.567 6.355 ( 3.260 2.779 -7.622) 8.743 6.388 ( 6.880 11.271 -0.253) 13.207 6.459 ( -8.363 1.243 0.434) 8.466 6.486 ( 1.042 2.351 1.999) 3.257 6.583 ( -5.972 -1.891 -2.058) 6.593 6.681 ( -6.539 2.859 3.139) 7.796 6.719 ( -1.410 -1.253 2.366) 3.026 6.790 ( -6.286 3.061 -3.982) 8.046 6.877 ( -7.215 -1.436 7.123) 10.240 6.965 ( -3.690 -0.928 3.104) 4.910 6.986 ( -3.509 -2.356 0.427) 4.248 7.098 ( -2.509 0.139 -6.430) 6.903 7.166 ( 3.122 -2.223 2.460) 4.554 7.209 ( 2.783 -1.212 -1.260) 3.286 7.271 ( -1.461 -0.806 2.627) 3.112 7.297 ( -2.046 -0.136 3.478) 4.038 7.307 ( -0.246 -0.781 0.634) 1.035 7.360 ( -1.478 -5.083 7.506) 9.185 7.376 ( -1.386 -0.953 5.200) 5.466 7.475 ( -1.074 -4.191 5.438) 6.950 7.490 ( 0.682 1.286 -3.643) 3.923 7.558 ( 1.188 -0.746 2.444) 2.818 7.619 ( -1.509 -2.609 1.639) 3.431 7.727 ( 0.568 -1.022 -3.847) 4.021 7.808 ( 7.045 0.317 4.835) 8.550 7.889 ( 0.361 2.483 4.279) 4.960 7.960 ( 5.361 2.002 -4.626) 7.358 8.000 ( 7.045 4.762 -5.852) 10.323 8.031 ( 6.152 4.378 -0.774) 7.590 8.102 ( 5.593 2.952 -0.007) 6.324 8.148 ( 5.718 1.729 -1.767) 6.230 8.216 ( 4.066 1.193 -2.774) 5.065 8.306 ( 8.076 1.540 -0.180) 8.224 8.338 ( 5.472 -2.276 3.739) 7.008 8.397 ( 7.281 -0.613 -3.233) 7.990 8.471 ( 11.026 -2.315 -2.561) 11.554 8.537 ( 8.765 3.276 -4.743) 10.491 8.567 ( 4.406 -3.991 -7.212) 9.346 8.639 ( 3.202 -2.349 0.385) 3.990 8.680 ( 6.232 2.923 0.287) 6.889 8.738 ( 7.401 -3.729 -0.185) 8.289 8.827 ( 6.815 -1.275 -4.758) 8.409 8.867 ( 1.848 -2.282 2.160) 3.645 8.887 ( 2.054 -1.056 0.755) 2.430 8.989 ( 2.688 1.120 0.175) 2.917 9.063 ( 4.092 4.183 -4.510) 7.388 9.217 ( 1.414 -5.271 10.603) 11.926 9.360 ( -0.825 2.421 13.112) 13.360 9.383 ( 4.225 0.857 2.331) 4.901 9.482 ( 0.405 4.018 4.111) 5.763 9.505 ( -3.736 -3.250 -4.410) 6.631 9.606 ( 0.433 1.255 -2.742) 3.047 9.805 ( 8.161 2.157 0.479) 8.455 9.946 ( 5.550 1.922 -9.291) 10.992 10.045 ( 4.505 -3.125 1.883) 5.797 10.235 ( 3.929 -2.783 -9.254) 10.432 12.896 ( 4.086 2.858 0.160) 4.989 12.915 ( 4.300 3.836 -1.515) 5.958 12.973 ( 6.891 2.018 0.847) 7.230 12.998 ( 4.772 2.558 -1.228) 5.552 13.076 ( 4.911 1.853 0.434) 5.267 13.087 ( 4.342 2.399 -0.338) 4.972 13.283 ( 7.485 -1.832 2.676) 8.157 13.327 ( 9.769 0.787 3.910) 10.551 13.393 ( 7.193 -4.246 -3.029) 8.885 13.500 ( 11.069 2.056 -6.261) 12.882 13.662 ( 4.772 -5.272 5.505) 8.993 13.787 ( 4.419 -3.593 -5.275) 7.763 14.106 ( 3.099 -0.316 6.786) 7.467 14.203 ( 1.972 -1.280 1.245) 2.660 14.209 ( 6.150 -0.092 -2.838) 6.774 14.340 ( -0.716 -3.593 -7.715) 8.541 14.443 ( -1.777 0.926 3.110) 3.699 14.546 ( -0.781 0.125 -4.258) 4.331 14.592 ( -0.903 -1.314 -0.496) 1.670 14.623 ( -0.972 0.674 -0.095) 1.187 14.742 ( -7.186 1.833 5.231) 9.076 14.902 ( -2.633 -1.487 8.666) 9.178 14.946 ( -5.546 3.829 -9.775) 11.873 15.057 ( -5.081 1.121 0.790) 5.263 15.298 ( -2.752 3.697 0.574) 4.644 15.345 ( -4.115 5.692 1.511) 7.185 15.637 ( -1.765 -2.229 4.790) 5.570 15.688 ( -2.183 -4.048 0.109) 4.600 16.012 ( 2.580 -0.549 3.551) 4.423 16.079 ( 3.117 -1.115 -0.616) 3.368 16.088 ( 3.153 -0.874 -0.759) 3.359 16.142 ( 0.331 -2.507 -2.704) 3.702 18.802 ( 0.146 2.076 0.370) 2.113 18.809 ( -0.113 2.016 0.020) 2.019 18.936 ( -1.925 -0.708 -0.285) 2.071 18.942 ( -0.979 -0.660 -1.009) 1.553 18.959 ( -2.660 2.079 0.683) 3.444 19.000 ( -3.277 1.286 -2.092) 4.095 19.093 ( -2.983 -1.541 2.476) 4.172 19.122 ( -3.017 -0.922 0.909) 3.283 19.379 ( 4.776 1.145 4.022) 6.348 19.454 ( 2.155 0.204 -0.556) 2.235 19.523 ( 2.327 0.060 -3.615) 4.300 19.568 ( 0.155 0.564 -5.165) 5.198 19.665 ( -1.111 0.370 1.669) 2.039 19.685 ( -0.995 -0.182 -0.125) 1.019 19.753 ( -1.300 -0.968 1.098) 1.958 19.763 ( -2.225 -1.423 0.329) 2.661 21.215 ( 2.350 1.447 3.723) 4.634 21.292 ( 1.481 1.500 -3.008) 3.673 21.427 ( -0.252 0.317 3.341) 3.365 21.469 ( -0.222 -4.737 1.186) 4.888 21.497 ( -0.093 0.874 -2.360) 2.518 21.509 ( -2.698 -4.045 -2.147) 5.315 21.621 ( -1.518 -5.487 1.390) 5.861 21.647 ( -1.099 -4.418 -0.985) 4.658 21.760 ( 0.108 3.232 1.500) 3.565 21.786 ( 0.452 3.704 -0.595) 3.779 21.835 ( -1.475 4.213 -0.001) 4.463 21.846 ( -1.412 4.196 -0.550) 4.461 21.933 ( 0.436 -0.921 0.542) 1.154 21.947 ( -0.632 -0.940 -0.491) 1.234 22.048 ( -1.503 -2.207 1.533) 3.079 22.077 ( -1.572 -1.798 -0.838) 2.531 ======================= Grid point 57 (24/30) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 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: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.983 10.995 -1.303) 11.115 1.396 ( 2.675 7.779 -1.826) 8.426 1.469 ( -7.490 8.686 2.440) 11.726 1.658 ( -1.765 3.343 -8.358) 9.173 1.715 ( 1.433 7.687 6.181) 9.968 1.880 ( 4.171 6.852 -5.884) 9.949 2.010 ( 1.697 5.731 7.604) 9.672 2.163 ( -6.478 0.160 4.096) 7.666 2.246 ( -5.323 0.771 0.179) 5.381 2.295 ( 3.900 3.104 1.695) 5.265 2.418 ( 1.365 -1.013 -0.061) 1.701 2.455 ( 4.076 1.392 -3.033) 5.268 2.571 ( 1.899 0.092 2.363) 3.033 2.628 ( -1.157 0.435 0.202) 1.253 2.687 ( -4.947 1.582 1.549) 5.420 2.772 ( -7.503 -1.362 -2.843) 8.138 2.867 ( 4.010 -5.221 -0.831) 6.635 2.921 ( 4.147 -5.083 -4.717) 8.080 3.025 ( -5.195 2.139 4.099) 6.954 3.067 ( -0.783 -6.285 4.664) 7.866 3.105 ( -8.373 -1.385 -2.347) 8.805 3.277 ( 2.179 -5.048 -7.663) 9.431 3.295 ( 0.725 0.392 -0.184) 0.844 3.349 ( -0.057 -3.801 0.930) 3.914 3.415 ( -0.659 3.217 2.600) 4.188 3.474 ( 1.122 2.751 9.692) 10.137 3.552 ( 1.317 3.075 -4.499) 5.607 3.584 ( 0.150 7.361 5.852) 9.405 3.646 ( 4.128 1.693 -0.875) 4.546 3.741 ( 4.299 -2.463 6.322) 8.032 3.825 ( 6.221 4.535 -3.411) 8.421 3.867 ( -2.261 -5.306 1.037) 5.860 3.947 ( 2.396 0.175 5.743) 6.226 4.014 ( -2.361 -3.328 3.123) 5.139 4.066 ( -6.595 -0.366 1.665) 6.811 4.097 ( -1.202 -2.847 -5.844) 6.610 4.148 ( -1.568 -6.448 -2.891) 7.238 4.202 ( -8.548 -2.203 6.534) 10.982 4.223 ( 0.063 -0.815 -7.581) 7.624 4.244 ( 5.671 -2.085 6.788) 9.087 4.298 ( -2.725 -2.357 -5.660) 6.709 4.344 ( 8.149 -1.235 -2.097) 8.504 4.417 ( -5.813 -0.585 1.275) 5.980 4.429 ( -3.301 -0.524 1.510) 3.668 4.487 ( -5.388 -5.504 -0.546) 7.722 4.600 ( -6.153 2.704 -7.888) 10.364 4.655 ( -2.144 -4.945 -0.235) 5.395 4.710 ( 1.286 6.777 -2.677) 7.399 4.730 ( -3.337 0.273 -5.529) 6.463 4.822 ( -0.094 3.713 -3.895) 5.382 4.903 ( -3.171 -5.081 4.923) 7.753 4.980 ( -5.636 -2.329 -0.008) 6.099 5.026 ( -1.643 -5.939 2.115) 6.515 5.043 ( -4.542 -2.251 0.479) 5.092 5.077 ( -2.780 0.772 -0.417) 2.915 5.142 ( 3.028 -5.226 4.622) 7.605 5.196 ( -5.482 -2.929 1.817) 6.475 5.301 ( -1.625 -10.240 1.886) 10.539 5.335 ( -14.013 6.609 -0.656) 15.507 5.382 ( -7.067 6.467 -1.296) 9.666 5.419 ( 2.955 -6.840 -3.551) 8.253 5.525 ( 4.442 -2.042 -10.542) 11.621 5.594 ( -7.511 0.529 0.917) 7.586 5.631 ( -8.730 -0.638 2.052) 8.991 5.659 ( -10.735 5.582 -6.510) 13.740 5.762 ( -3.816 -1.355 -4.416) 5.992 5.846 ( -4.089 -0.110 -3.801) 5.584 5.900 ( -6.750 2.359 -3.961) 8.175 5.964 ( -4.502 1.940 6.145) 7.861 6.060 ( -6.709 4.939 1.861) 8.536 6.245 ( -8.322 -1.038 3.964) 9.276 6.273 ( -2.820 0.417 5.015) 5.768 6.312 ( -4.428 0.304 -1.078) 4.568 6.360 ( -7.476 0.812 1.194) 7.614 6.444 ( -11.775 1.726 2.305) 12.122 6.506 ( 3.526 4.653 2.329) 6.286 6.539 ( -3.901 -0.286 -2.698) 4.752 6.552 ( 4.308 7.247 -1.615) 8.584 6.607 ( -4.791 1.428 0.325) 5.010 6.680 ( -0.694 3.658 -1.043) 3.866 6.840 ( -2.419 -0.024 0.510) 2.472 6.864 ( -1.290 -0.038 -2.452) 2.771 6.923 ( -1.866 1.322 0.769) 2.413 7.032 ( -2.802 3.221 -7.725) 8.826 7.120 ( -4.760 -1.526 4.055) 6.437 7.147 ( -6.169 -0.312 0.709) 6.217 7.233 ( 0.185 -3.785 2.914) 4.781 7.282 ( -0.838 0.746 -3.412) 3.592 7.332 ( 1.745 -3.374 7.010) 7.973 7.353 ( -0.344 0.027 0.891) 0.956 7.376 ( 0.705 -2.510 2.270) 3.457 7.437 ( -1.935 -2.070 2.520) 3.793 7.510 ( 2.416 1.005 3.195) 4.129 7.605 ( 2.677 -2.540 4.393) 5.737 7.629 ( 0.684 -5.658 3.666) 6.776 7.727 ( -1.246 -1.883 0.303) 2.278 7.923 ( 4.443 6.987 0.585) 8.301 7.949 ( 4.039 -2.193 5.107) 6.871 8.031 ( 2.164 3.003 -2.024) 4.219 8.123 ( 3.034 4.237 -6.592) 8.403 8.138 ( 4.692 1.265 -2.866) 5.642 8.191 ( 2.763 2.823 -6.113) 7.278 8.231 ( 1.819 -0.232 -1.119) 2.148 8.276 ( 1.125 0.196 -6.972) 7.065 8.455 ( 5.653 1.108 0.957) 5.840 8.474 ( 6.834 -0.784 0.762) 6.921 8.541 ( 5.859 -1.061 1.608) 6.168 8.586 ( -0.139 1.982 0.023) 1.987 8.646 ( 0.606 -0.163 -1.084) 1.252 8.687 ( 5.255 -0.268 3.960) 6.586 8.724 ( 10.407 -3.619 -6.697) 12.894 8.822 ( 6.765 2.781 -3.311) 8.029 8.845 ( 4.114 0.097 4.176) 5.863 8.917 ( 3.270 -1.031 1.556) 3.765 8.974 ( 6.175 -0.603 -1.867) 6.479 8.998 ( 6.413 -1.616 -4.217) 7.843 9.097 ( 3.969 -1.684 1.280) 4.497 9.134 ( 3.625 1.337 -1.240) 4.058 9.220 ( -1.192 -2.591 9.074) 9.512 9.343 ( -1.823 -0.843 7.789) 8.044 9.435 ( 1.016 0.903 2.589) 2.924 9.442 ( -1.284 3.566 2.603) 4.598 9.527 ( 3.087 1.680 -1.162) 3.702 9.609 ( -0.194 0.257 -3.207) 3.224 9.980 ( 8.141 0.388 -0.095) 8.151 10.047 ( 4.042 1.013 -2.738) 4.986 10.109 ( 1.815 -1.794 1.447) 2.934 10.275 ( 0.005 -2.500 -7.835) 8.224 12.943 ( 1.276 5.045 0.348) 5.216 12.959 ( 0.966 5.873 -0.973) 6.031 13.009 ( -0.629 4.848 1.148) 5.022 13.041 ( -0.498 4.728 -1.526) 4.993 13.243 ( 8.529 -1.887 0.580) 8.754 13.251 ( 9.582 -0.644 -0.065) 9.603 13.423 ( 5.094 -5.327 0.781) 7.412 13.467 ( 3.475 -6.480 -3.103) 7.981 13.644 ( 15.223 -0.453 5.402) 16.159 13.753 ( 8.437 -2.232 1.210) 8.811 13.796 ( 10.924 0.044 -2.342) 11.173 13.870 ( 3.640 0.031 -4.418) 5.725 14.105 ( -2.290 -0.997 5.823) 6.336 14.231 ( -1.594 -5.070 -3.398) 6.308 14.301 ( -0.450 -4.016 -0.768) 4.114 14.368 ( 2.855 -5.195 -4.673) 7.548 14.412 ( 0.945 2.485 5.282) 5.913 14.555 ( 1.700 2.464 -6.722) 7.358 14.583 ( -0.868 0.838 2.888) 3.130 14.607 ( -1.361 2.587 5.680) 6.388 14.636 ( 0.827 0.302 -1.579) 1.808 14.805 ( -6.858 5.893 -7.670) 11.857 14.842 ( -3.328 -2.351 7.216) 8.287 14.968 ( -4.290 0.652 -0.993) 4.451 15.278 ( 1.211 4.053 0.795) 4.304 15.323 ( 1.349 4.961 -0.885) 5.217 15.584 ( -3.553 -2.285 2.950) 5.153 15.618 ( -4.543 -3.387 0.071) 5.667 16.045 ( 1.178 0.316 3.708) 3.903 16.121 ( 0.629 -0.525 -0.737) 1.102 16.128 ( 0.707 -0.930 -0.762) 1.395 16.141 ( -0.343 -0.904 -2.459) 2.642 18.808 ( 0.258 1.610 0.561) 1.724 18.813 ( 0.484 1.061 0.083) 1.169 18.882 ( -2.655 -0.265 0.897) 2.815 18.899 ( -2.304 -0.276 -0.255) 2.335 18.942 ( -0.799 1.425 -1.306) 2.092 18.947 ( -0.739 1.161 -1.591) 2.104 19.023 ( -3.358 -0.879 2.214) 4.117 19.062 ( -2.845 -1.391 -0.645) 3.232 19.472 ( 3.867 0.947 2.391) 4.644 19.489 ( 1.221 0.631 1.156) 1.796 19.543 ( -0.134 1.191 -1.139) 1.654 19.564 ( -0.225 0.956 -3.050) 3.204 19.657 ( 0.154 -0.755 -0.183) 0.792 19.664 ( -0.972 -0.664 -0.009) 1.178 19.709 ( -2.527 -1.413 0.632) 2.964 19.723 ( -1.603 -1.147 -0.105) 1.973 21.280 ( 3.725 1.044 2.242) 4.471 21.332 ( 2.226 0.790 -1.964) 3.072 21.419 ( -0.611 -0.048 1.932) 2.027 21.455 ( -0.473 -2.000 -0.609) 2.144 21.482 ( -0.410 -0.343 -0.929) 1.072 21.495 ( 0.065 -1.747 -1.242) 2.145 21.574 ( -2.802 -3.971 1.426) 5.065 21.611 ( -2.182 -3.051 -1.821) 4.169 21.772 ( 0.858 2.410 1.983) 3.236 21.796 ( 0.387 3.659 0.618) 3.731 21.823 ( 0.268 2.860 -0.645) 2.944 21.836 ( 0.032 3.517 -0.938) 3.640 21.942 ( 0.289 -1.687 0.565) 1.802 21.948 ( 0.663 -1.043 -0.056) 1.238 22.016 ( -1.583 -2.109 0.942) 2.800 22.039 ( -1.965 -1.832 -0.848) 2.817 ======================= Grid point 58 (25/30) ======================= q-point: ( 0.44 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 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: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -0.029 12.210 4.463) 13.000 1.378 ( -4.878 10.439 3.488) 12.038 1.436 ( 0.500 10.795 -4.600) 11.745 1.595 ( -8.247 7.762 -8.960) 14.441 1.694 ( 7.265 4.930 4.379) 9.811 1.807 ( 1.288 0.546 -4.108) 4.339 1.975 ( -14.110 0.858 3.239) 14.502 2.009 ( -12.542 -1.562 0.806) 12.664 2.227 ( 13.931 1.656 4.847) 14.843 2.367 ( 5.226 -0.684 -3.615) 6.391 2.407 ( -2.759 0.973 4.791) 5.614 2.512 ( -6.836 -1.033 -1.192) 7.016 2.602 ( 1.261 -2.445 6.862) 7.393 2.696 ( 3.144 3.656 -1.039) 4.933 2.717 ( 2.361 0.529 1.933) 3.097 2.766 ( 7.662 0.993 2.207) 8.036 2.864 ( 5.020 3.292 0.043) 6.003 2.886 ( -1.408 -2.242 -6.550) 7.065 2.968 ( -2.155 -2.071 2.849) 4.129 3.015 ( -6.973 -1.094 -5.905) 9.202 3.103 ( -2.796 0.399 -0.337) 2.844 3.115 ( -3.881 -3.776 2.798) 6.096 3.248 ( -5.055 2.759 -3.622) 6.803 3.290 ( -4.792 0.225 -7.492) 8.897 3.411 ( 5.296 -0.073 1.651) 5.548 3.512 ( -0.385 -0.704 6.854) 6.901 3.560 ( 4.639 -3.231 -6.936) 8.948 3.662 ( -3.122 -6.042 -3.208) 7.520 3.707 ( 5.696 0.369 7.733) 9.611 3.744 ( -2.728 -4.800 1.484) 5.717 3.818 ( -2.594 1.228 9.212) 9.649 3.851 ( -5.339 4.399 -1.203) 7.022 3.900 ( -5.352 2.116 11.156) 12.553 3.936 ( -7.424 -4.631 -3.384) 9.381 4.032 ( 6.914 1.917 2.887) 7.734 4.096 ( 5.232 -2.051 1.326) 5.774 4.101 ( -0.918 1.635 1.830) 2.620 4.180 ( -1.944 -5.220 -0.860) 5.636 4.209 ( 4.061 -0.682 -1.457) 4.368 4.295 ( -1.025 -0.627 -6.710) 6.817 4.312 ( 1.446 -1.407 -0.591) 2.102 4.413 ( 5.095 1.427 -4.567) 6.989 4.430 ( -1.527 -1.109 0.699) 2.013 4.441 ( -3.429 -1.283 2.278) 4.312 4.469 ( 5.903 -4.190 0.048) 7.239 4.539 ( -2.682 -7.219 -6.097) 9.823 4.601 ( 0.420 -4.177 -3.676) 5.580 4.645 ( -6.920 1.116 -5.149) 8.697 4.790 ( 2.720 -4.823 3.039) 6.316 4.846 ( 4.613 -0.349 -1.368) 4.824 4.935 ( 5.465 1.071 3.525) 6.591 4.971 ( -3.193 4.202 -1.393) 5.458 4.994 ( -6.834 6.050 -0.718) 9.155 5.014 ( 1.303 1.562 1.533) 2.547 5.079 ( 2.205 -1.181 -0.909) 2.662 5.112 ( -4.511 0.301 1.018) 4.634 5.152 ( 3.101 3.977 -3.623) 6.210 5.163 ( 2.091 -2.789 -2.105) 4.072 5.283 ( -9.200 0.456 0.495) 9.224 5.324 ( -3.554 0.911 -4.263) 5.625 5.371 ( 4.927 1.715 0.420) 5.234 5.440 ( 4.225 0.508 -5.885) 7.262 5.566 ( 0.699 4.289 4.084) 5.964 5.636 ( 6.825 -8.736 5.038) 12.177 5.678 ( 4.957 -4.602 4.100) 7.909 5.735 ( -8.610 1.212 -2.332) 9.003 5.779 ( 5.153 -2.918 -3.316) 6.787 5.797 ( 1.948 -0.793 -2.700) 3.423 5.885 ( -10.983 -1.681 3.950) 11.792 5.939 ( 0.643 -0.428 2.465) 2.583 6.013 ( -15.048 -3.532 4.551) 16.113 6.080 ( -13.180 -1.842 0.323) 13.312 6.145 ( -5.146 2.106 2.265) 6.004 6.200 ( -3.792 1.884 2.114) 4.733 6.283 ( -7.507 3.094 0.579) 8.140 6.293 ( -5.723 2.075 1.688) 6.318 6.582 ( 3.903 -2.207 -2.884) 5.331 6.625 ( 1.907 1.643 -2.448) 3.511 6.708 ( 6.476 1.421 -4.402) 7.958 6.717 ( -0.555 0.100 -6.648) 6.672 6.761 ( -2.726 2.151 -0.324) 3.487 6.840 ( 1.676 8.048 -3.542) 8.952 6.863 ( -4.546 1.495 -0.139) 4.788 6.955 ( -5.790 6.183 -5.307) 9.996 7.102 ( 1.754 -1.076 4.058) 4.550 7.107 ( 1.974 -3.816 4.749) 6.404 7.236 ( -0.068 -4.043 -1.807) 4.429 7.252 ( -1.700 1.712 -3.921) 4.604 7.349 ( 0.473 -1.612 3.358) 3.755 7.361 ( 0.001 -2.096 4.872) 5.303 7.382 ( 0.475 -0.050 -0.091) 0.486 7.402 ( -1.081 2.191 -2.626) 3.587 7.568 ( 2.785 -0.731 7.706) 8.226 7.620 ( -1.751 -3.719 7.695) 8.724 7.655 ( 1.839 -4.579 3.970) 6.333 7.688 ( -1.774 -3.731 3.160) 5.201 7.994 ( 1.654 3.274 2.050) 4.202 8.002 ( 0.949 3.161 1.883) 3.799 8.080 ( 3.008 0.129 -3.059) 4.292 8.135 ( -1.489 2.641 -5.921) 6.651 8.205 ( 1.677 0.553 -4.643) 4.968 8.221 ( 0.227 1.983 -7.674) 7.929 8.253 ( 0.908 0.471 -3.603) 3.745 8.273 ( -0.846 -0.349 -5.244) 5.323 8.541 ( 2.516 0.371 2.346) 3.460 8.560 ( 0.693 -0.098 1.443) 1.603 8.598 ( 2.137 3.069 -1.160) 3.916 8.613 ( 1.093 4.931 -3.163) 5.959 8.712 ( 3.679 -4.927 6.083) 8.650 8.749 ( 0.524 -4.667 7.096) 8.510 8.896 ( 4.485 -2.662 -5.854) 7.841 8.913 ( 1.787 1.381 -2.135) 3.108 8.924 ( 3.701 1.527 6.166) 7.352 8.965 ( 0.744 -0.889 0.637) 1.323 9.069 ( 2.617 1.349 -3.897) 4.884 9.085 ( 1.482 -0.588 -2.484) 2.952 9.147 ( 1.693 0.618 2.789) 3.320 9.187 ( -1.772 0.722 5.704) 6.017 9.215 ( 3.520 -0.557 -1.206) 3.762 9.282 ( -3.188 -1.363 0.350) 3.485 9.438 ( 0.497 4.004 6.779) 7.889 9.447 ( -0.088 2.730 5.959) 6.556 9.578 ( 1.646 0.027 -3.600) 3.959 9.600 ( -0.634 -0.396 -3.856) 3.927 10.109 ( 1.912 0.041 0.489) 1.974 10.126 ( 0.921 -0.782 0.835) 1.468 10.136 ( 5.416 -0.932 -2.023) 5.856 10.238 ( -3.462 -1.944 -5.480) 6.767 12.966 ( 0.951 5.343 0.422) 5.443 12.979 ( 1.010 6.082 -0.441) 6.181 12.989 ( -0.831 5.477 0.556) 5.567 13.014 ( -1.690 5.708 -1.251) 6.083 13.395 ( 5.591 -4.897 1.447) 7.572 13.418 ( 5.391 -4.098 0.040) 6.772 13.475 ( -0.088 -6.550 -0.236) 6.555 13.498 ( -0.693 -6.222 -1.803) 6.515 13.883 ( 5.235 0.817 2.014) 5.668 13.924 ( 4.993 0.635 0.079) 5.034 13.947 ( 8.850 0.482 2.048) 9.097 13.974 ( 0.629 3.240 -1.142) 3.493 14.113 ( 0.196 -3.140 -1.626) 3.541 14.154 ( 3.575 -3.263 -4.769) 6.795 14.213 ( -7.436 -3.332 4.381) 9.252 14.318 ( -6.221 -6.542 -3.851) 9.814 14.507 ( 4.456 1.327 5.329) 7.072 14.545 ( -0.630 2.436 5.647) 6.182 14.591 ( 1.778 2.665 0.808) 3.304 14.650 ( -0.498 2.413 -0.737) 2.572 14.694 ( -0.325 2.872 -4.232) 5.125 14.715 ( 4.564 -0.711 -2.760) 5.381 14.767 ( -2.912 -0.819 0.859) 3.144 14.859 ( -6.150 -0.103 -3.954) 7.312 15.355 ( 5.712 2.716 2.024) 6.641 15.388 ( 4.604 2.327 -0.480) 5.181 15.485 ( -5.765 -0.052 1.831) 6.049 15.505 ( -5.948 -0.964 0.156) 6.028 16.074 ( 1.668 0.110 2.258) 2.809 16.110 ( -1.426 -0.309 0.654) 1.599 16.131 ( -0.163 -0.721 -1.736) 1.887 16.132 ( -0.286 -0.906 -1.448) 1.732 18.815 ( 0.549 0.994 0.756) 1.364 18.826 ( 0.559 0.463 0.107) 0.734 18.839 ( -1.208 0.508 0.425) 1.378 18.855 ( -1.692 0.224 -0.584) 1.804 18.931 ( 0.461 0.773 0.534) 1.047 18.961 ( -2.250 -0.137 1.667) 2.804 18.963 ( 1.368 0.029 -1.867) 2.315 19.005 ( -2.501 -0.903 -1.674) 3.142 19.510 ( 0.957 1.027 1.838) 2.313 19.530 ( -0.881 1.203 1.390) 2.039 19.536 ( 2.113 0.838 0.620) 2.356 19.559 ( -0.364 1.031 -1.582) 1.923 19.649 ( -0.297 -0.870 0.368) 0.991 19.661 ( -1.219 -1.187 0.437) 1.757 19.669 ( 0.428 -1.069 -1.377) 1.795 19.692 ( -1.345 -1.154 -1.190) 2.135 21.362 ( 3.782 0.420 0.780) 3.884 21.379 ( 2.068 0.212 -0.536) 2.147 21.407 ( -0.716 -0.116 0.935) 1.183 21.431 ( -2.404 -0.092 -0.929) 2.579 21.480 ( 0.760 -0.849 1.102) 1.585 21.509 ( -0.230 -2.128 0.060) 2.141 21.522 ( -0.406 -2.039 -0.593) 2.162 21.562 ( -2.413 -2.180 -2.376) 4.027 21.790 ( 0.721 2.391 2.168) 3.307 21.799 ( -0.127 2.890 1.846) 3.432 21.833 ( 0.435 2.376 -1.290) 2.739 21.838 ( -0.010 2.673 -1.180) 2.922 21.955 ( 0.984 -1.793 0.729) 2.172 21.967 ( 1.005 -1.350 -0.196) 1.694 21.984 ( -1.337 -1.796 0.419) 2.278 21.999 ( -1.727 -1.518 -0.699) 2.403 ======================= Grid point 63 (26/30) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 0.000 13.960 22.736) 26.679 1.239 ( 0.000 24.725 4.745) 25.177 1.403 ( 0.000 -11.885 15.587) 19.602 1.573 ( 0.000 3.003 -2.461) 3.883 1.602 ( 0.000 1.969 -22.288) 22.374 1.731 ( 0.000 -13.003 -16.692) 21.159 1.763 ( 0.000 -1.451 -18.599) 18.656 1.848 ( 0.000 -5.115 -20.792) 21.412 2.225 ( 0.000 20.253 4.273) 20.699 2.269 ( 0.000 15.960 20.284) 25.810 2.278 ( 0.000 8.399 1.761) 8.581 2.490 ( 0.000 -0.456 -2.050) 2.100 2.544 ( 0.000 8.777 6.675) 11.027 2.595 ( 0.000 7.718 4.184) 8.779 2.622 ( 0.000 7.766 14.731) 16.652 2.727 ( 0.000 -8.600 14.444) 16.810 2.793 ( 0.000 -5.335 5.906) 7.958 2.848 ( 0.000 -5.586 3.325) 6.501 2.862 ( 0.000 -1.202 -2.712) 2.966 2.912 ( 0.000 -6.986 -6.901) 9.820 3.188 ( 0.000 -7.973 -7.759) 11.125 3.235 ( 0.000 -5.286 15.485) 16.363 3.293 ( 0.000 10.066 -2.045) 10.272 3.391 ( 0.000 -0.641 5.484) 5.521 3.476 ( 0.000 1.516 0.635) 1.643 3.588 ( 0.000 -4.764 1.025) 4.873 3.598 ( 0.000 11.287 -21.894) 24.632 3.718 ( 0.000 3.292 -2.108) 3.909 3.808 ( 0.000 2.318 -1.408) 2.712 3.813 ( 0.000 -4.681 -1.154) 4.821 3.849 ( 0.000 -14.189 -9.497) 17.074 3.910 ( 0.000 -10.229 -5.664) 11.693 4.018 ( 0.000 -7.112 12.743) 14.593 4.033 ( 0.000 -3.291 5.351) 6.282 4.152 ( 0.000 4.218 -2.628) 4.970 4.233 ( 0.000 -2.474 -10.230) 10.525 4.254 ( 0.000 -2.896 -2.964) 4.144 4.344 ( 0.000 -0.911 7.169) 7.227 4.371 ( 0.000 -0.628 12.359) 12.375 4.413 ( 0.000 4.078 0.960) 4.189 4.462 ( 0.000 11.939 -10.624) 15.982 4.555 ( 0.000 -8.050 6.881) 10.590 4.575 ( 0.000 -10.931 8.204) 13.667 4.603 ( 0.000 -3.307 0.238) 3.315 4.604 ( 0.000 -0.684 -11.025) 11.046 4.715 ( 0.000 -7.348 -2.607) 7.796 4.835 ( 0.000 2.147 8.650) 8.913 4.846 ( 0.000 1.039 -20.528) 20.555 4.972 ( 0.000 -6.092 -0.402) 6.105 5.009 ( 0.000 -5.462 -15.109) 16.066 5.085 ( 0.000 5.011 -2.656) 5.671 5.139 ( 0.000 -0.800 -8.727) 8.763 5.322 ( 0.000 5.137 1.682) 5.405 5.449 ( 0.000 -7.132 7.989) 10.709 5.480 ( 0.000 9.924 -6.248) 11.727 5.567 ( 0.000 -3.285 -2.037) 3.865 5.580 ( 0.000 5.384 4.974) 7.330 5.650 ( 0.000 5.354 -2.640) 5.969 5.651 ( 0.000 -3.062 6.246) 6.957 5.735 ( 0.000 8.551 8.075) 11.761 5.811 ( 0.000 -11.122 -6.194) 12.731 5.932 ( 0.000 10.530 -4.867) 11.600 5.935 ( 0.000 -5.535 7.566) 9.374 6.047 ( 0.000 -2.224 1.437) 2.648 6.050 ( 0.000 5.865 2.208) 6.266 6.116 ( 0.000 3.426 -1.558) 3.764 6.166 ( 0.000 -1.729 0.165) 1.737 6.187 ( 0.000 -6.773 2.596) 7.254 6.262 ( 0.000 2.098 -0.375) 2.132 6.272 ( 0.000 2.420 2.386) 3.399 6.335 ( 0.000 6.247 -0.973) 6.322 6.387 ( 0.000 4.687 3.744) 5.999 6.443 ( 0.000 9.805 -7.490) 12.338 6.529 ( 0.000 6.198 -7.533) 9.755 6.633 ( 0.000 -6.516 1.769) 6.752 6.650 ( 0.000 7.878 6.021) 9.915 6.683 ( 0.000 -5.972 -3.274) 6.811 6.760 ( 0.000 6.018 -2.104) 6.375 6.803 ( 0.000 -9.114 6.920) 11.443 6.890 ( 0.000 3.718 4.271) 5.663 6.920 ( 0.000 -9.535 -1.586) 9.667 6.949 ( 0.000 -2.562 1.235) 2.844 7.026 ( 0.000 8.992 7.770) 11.884 7.117 ( 0.000 1.698 -5.409) 5.670 7.133 ( 0.000 -2.345 3.712) 4.391 7.143 ( 0.000 -0.401 -7.911) 7.921 7.153 ( 0.000 1.548 -1.487) 2.147 7.207 ( 0.000 -3.944 1.716) 4.301 7.239 ( 0.000 0.541 5.527) 5.553 7.274 ( 0.000 -3.020 6.297) 6.984 7.416 ( 0.000 -0.979 -4.562) 4.666 7.437 ( 0.000 -4.115 -4.027) 5.758 7.478 ( 0.000 5.537 9.101) 10.653 7.535 ( 0.000 -0.828 9.014) 9.052 7.658 ( 0.000 3.274 4.151) 5.287 7.728 ( 0.000 1.356 7.497) 7.619 7.749 ( 0.000 -0.761 -5.757) 5.807 7.826 ( 0.000 -0.009 -5.881) 5.881 7.827 ( 0.000 3.379 5.533) 6.484 7.862 ( 0.000 -1.752 -7.335) 7.541 7.921 ( 0.000 -0.499 -2.969) 3.011 7.940 ( 0.000 -3.317 11.239) 11.718 8.063 ( 0.000 4.912 -7.170) 8.691 8.070 ( 0.000 2.261 4.689) 5.206 8.145 ( 0.000 1.926 0.835) 2.099 8.182 ( 0.000 -0.977 -0.234) 1.005 8.187 ( 0.000 1.765 0.487) 1.831 8.230 ( 0.000 -2.031 1.643) 2.613 8.239 ( 0.000 -3.376 -3.388) 4.783 8.312 ( 0.000 -6.450 -14.524) 15.892 8.332 ( 0.000 -0.682 -7.751) 7.781 8.362 ( 0.000 -1.441 -2.986) 3.315 8.544 ( 0.000 4.341 2.487) 5.003 8.634 ( 0.000 -5.035 3.743) 6.274 8.681 ( 0.000 4.338 -8.444) 9.493 8.758 ( 0.000 -3.132 -6.675) 7.373 9.114 ( 0.000 -0.166 7.802) 7.804 9.136 ( 0.000 -1.907 11.103) 11.266 9.322 ( 0.000 3.206 -8.462) 9.049 9.340 ( 0.000 2.985 -1.996) 3.591 9.408 ( 0.000 3.983 12.182) 12.817 9.491 ( 0.000 -4.283 12.340) 13.062 9.584 ( 0.000 -3.215 -1.580) 3.582 9.597 ( 0.000 -3.065 4.860) 5.746 9.685 ( 0.000 8.441 -5.019) 9.820 9.791 ( 0.000 12.795 -14.901) 19.640 9.824 ( 0.000 -5.782 -2.407) 6.263 9.957 ( 0.000 -5.519 -11.344) 12.616 12.686 ( 0.000 1.138 1.026) 1.532 12.708 ( 0.000 -1.095 0.797) 1.355 12.717 ( 0.000 1.062 -1.400) 1.757 12.739 ( 0.000 -1.303 -1.496) 1.984 13.095 ( 0.000 1.709 1.300) 2.147 13.110 ( 0.000 0.562 0.668) 0.873 13.134 ( 0.000 0.980 -1.330) 1.653 13.134 ( 0.000 0.166 -1.979) 1.986 13.268 ( 0.000 8.114 6.567) 10.438 13.409 ( 0.000 7.249 -4.825) 8.708 13.430 ( 0.000 -8.075 5.643) 9.851 13.553 ( 0.000 -7.434 -4.300) 8.587 14.083 ( 0.000 4.262 0.986) 4.375 14.163 ( 0.000 -3.771 3.428) 5.096 14.174 ( 0.000 7.120 -8.511) 11.096 14.287 ( 0.000 -4.813 -7.236) 8.690 14.505 ( 0.000 1.306 2.566) 2.879 14.541 ( 0.000 -2.564 2.829) 3.818 14.592 ( 0.000 1.165 -4.823) 4.962 14.627 ( 0.000 -2.330 -4.301) 4.892 14.937 ( 0.000 1.573 5.489) 5.710 14.970 ( 0.000 -1.698 8.023) 8.201 15.119 ( 0.000 4.206 -9.054) 9.983 15.186 ( 0.000 -2.783 -10.364) 10.731 15.541 ( 0.000 1.486 15.381) 15.453 15.621 ( 0.000 -7.282 19.384) 20.707 15.720 ( 0.000 1.716 7.093) 7.298 15.742 ( 0.000 -1.094 10.198) 10.256 15.817 ( 0.000 3.643 -6.938) 7.836 15.883 ( 0.000 -2.651 -6.358) 6.888 15.885 ( 0.000 3.518 -5.600) 6.614 15.966 ( 0.000 -5.738 -7.225) 9.226 18.873 ( 0.000 2.656 0.517) 2.706 18.880 ( 0.000 3.076 0.064) 3.077 18.918 ( 0.000 -2.037 0.218) 2.048 18.935 ( 0.000 -2.438 -0.906) 2.601 19.097 ( 0.000 0.694 2.520) 2.614 19.112 ( 0.000 -1.102 4.495) 4.628 19.193 ( 0.000 2.259 -4.899) 5.395 19.237 ( 0.000 -2.429 -5.484) 5.998 19.249 ( 0.000 1.532 7.692) 7.844 19.278 ( 0.000 -1.406 8.244) 8.363 19.448 ( 0.000 2.995 -9.267) 9.739 19.497 ( 0.000 -1.747 -10.728) 10.869 19.750 ( 0.000 1.392 1.258) 1.876 19.754 ( 0.000 1.764 1.157) 2.110 19.765 ( 0.000 -0.342 1.539) 1.577 19.785 ( 0.000 -1.364 0.293) 1.395 21.215 ( 0.000 1.974 4.845) 5.232 21.279 ( 0.000 -5.270 8.640) 10.121 21.322 ( 0.000 4.503 -3.978) 6.009 21.432 ( 0.000 -7.080 -4.458) 8.366 21.501 ( 0.000 3.547 1.439) 3.828 21.531 ( 0.000 2.299 -1.031) 2.519 21.576 ( 0.000 -4.265 0.191) 4.269 21.583 ( 0.000 -3.200 -0.324) 3.216 21.839 ( 0.000 2.326 0.312) 2.346 21.851 ( 0.000 1.763 -0.570) 1.853 21.873 ( 0.000 -1.204 -0.076) 1.206 21.878 ( 0.000 -1.134 -0.343) 1.185 22.020 ( 0.000 1.348 2.354) 2.713 22.044 ( 0.000 -1.222 1.602) 2.015 22.075 ( 0.000 0.143 -2.207) 2.212 22.077 ( 0.000 -0.066 -1.044) 1.046 ======================= Grid point 64 (27/30) ======================= q-point: ( 0.11 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 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: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 13.607 22.073 -1.765) 25.990 1.439 ( 2.300 10.039 -8.017) 13.052 1.476 ( 6.746 8.323 3.543) 11.284 1.579 ( 8.358 -5.679 3.573) 10.718 1.664 ( 11.410 -6.626 0.924) 13.227 1.787 ( 4.792 -6.581 -7.434) 11.024 1.918 ( 5.345 1.407 -9.147) 10.687 1.952 ( 9.206 4.108 -16.452) 19.294 2.226 ( 2.770 14.215 3.434) 14.883 2.292 ( 5.283 2.662 -1.075) 6.013 2.313 ( -0.902 0.977 9.023) 9.121 2.430 ( -2.133 0.455 -0.840) 2.338 2.550 ( 0.897 1.380 5.288) 5.538 2.588 ( -2.545 8.908 -0.613) 9.284 2.659 ( 5.036 10.449 19.111) 22.356 2.703 ( -5.988 -6.577 6.697) 11.134 2.773 ( -5.568 -0.875 3.438) 6.602 2.872 ( 1.067 -5.584 -1.040) 5.779 2.900 ( 10.425 -2.275 6.131) 12.306 2.955 ( 4.997 0.449 -3.762) 6.271 3.152 ( 0.842 -3.665 3.692) 5.270 3.244 ( -1.707 -8.202 14.974) 17.158 3.316 ( 3.301 3.893 3.037) 5.939 3.366 ( -5.996 -2.021 2.489) 6.800 3.430 ( -5.774 2.016 1.768) 6.366 3.535 ( -3.156 6.734 -6.003) 9.557 3.549 ( -2.912 -0.713 -11.186) 11.581 3.663 ( -5.528 0.330 -8.013) 9.740 3.739 ( -4.663 -3.825 -2.924) 6.703 3.750 ( -0.640 -6.335 -2.844) 6.973 3.851 ( 2.159 -4.800 -6.610) 8.450 3.900 ( -1.621 -4.018 -5.789) 7.231 3.973 ( 2.317 5.049 8.370) 10.045 4.093 ( -3.752 7.643 8.055) 11.721 4.119 ( -5.721 -4.082 5.521) 8.937 4.191 ( -3.718 3.106 -3.562) 6.013 4.233 ( -6.860 1.368 8.485) 10.996 4.241 ( -0.145 -3.269 1.505) 3.602 4.333 ( -0.602 -2.002 -3.556) 4.125 4.349 ( -8.283 -9.079 1.470) 12.377 4.401 ( -5.634 -9.385 1.739) 11.083 4.494 ( -4.653 -7.361 9.267) 12.716 4.552 ( -3.820 1.236 -6.982) 8.054 4.587 ( 0.872 4.114 -7.736) 8.805 4.618 ( -0.906 -2.469 -0.589) 2.695 4.699 ( -3.867 -1.280 -5.680) 6.990 4.790 ( -3.479 -0.709 -0.203) 3.556 4.834 ( -2.379 -1.379 -13.388) 13.667 4.905 ( -4.484 -3.627 -3.226) 6.608 4.981 ( -2.688 -0.517 -11.861) 12.173 5.050 ( -1.425 -2.347 -7.850) 8.316 5.059 ( -4.440 -7.135 -3.694) 9.180 5.195 ( -8.639 4.889 5.138) 11.177 5.318 ( -9.869 -6.647 5.338) 13.041 5.380 ( -8.583 4.536 -8.182) 12.696 5.455 ( -9.585 -1.931 -6.038) 11.491 5.496 ( -12.491 6.454 1.808) 14.175 5.526 ( -9.738 6.743 -0.794) 11.871 5.625 ( -9.518 -3.922 3.582) 10.899 5.707 ( -10.389 -7.491 -2.655) 13.081 5.751 ( -0.858 8.058 4.625) 9.331 5.876 ( -5.470 2.357 -0.554) 5.982 5.916 ( -2.815 1.275 1.592) 3.476 6.004 ( 1.825 0.487 4.187) 4.593 6.031 ( -4.833 1.933 -0.894) 5.281 6.093 ( 2.144 1.506 5.328) 5.937 6.130 ( -4.042 5.522 7.836) 10.404 6.185 ( 0.650 -1.114 -1.067) 1.674 6.205 ( -6.427 1.467 0.982) 6.665 6.266 ( -3.507 -1.562 -0.964) 3.959 6.286 ( -2.753 0.478 0.498) 2.838 6.296 ( -3.766 -1.346 -0.853) 4.089 6.453 ( -1.874 9.696 -3.728) 10.556 6.503 ( 2.050 10.163 -4.300) 11.224 6.542 ( -4.079 2.506 4.353) 6.471 6.622 ( -3.288 -1.610 -0.040) 3.661 6.719 ( -2.685 0.601 -2.822) 3.941 6.741 ( -2.947 2.905 -5.737) 7.074 6.817 ( -1.346 -1.760 3.058) 3.776 6.869 ( -0.728 -1.553 3.708) 4.085 6.883 ( -0.778 -2.939 6.395) 7.081 6.948 ( -0.312 0.316 4.400) 4.423 6.986 ( 1.978 -4.448 0.674) 4.914 7.018 ( -3.565 -1.760 0.062) 3.976 7.167 ( 1.475 2.177 -1.473) 3.015 7.205 ( 1.246 1.189 -1.921) 2.580 7.240 ( 1.455 -0.587 2.591) 3.029 7.246 ( 1.462 -2.771 -0.258) 3.143 7.264 ( 2.399 -0.312 1.700) 2.957 7.307 ( 0.867 -2.879 5.117) 5.935 7.403 ( -3.853 0.338 0.521) 3.903 7.441 ( 0.420 -2.976 -1.356) 3.297 7.485 ( 3.375 1.661 4.739) 6.050 7.502 ( -0.464 -0.625 8.423) 8.459 7.665 ( -0.367 0.745 -1.114) 1.390 7.694 ( -2.924 -2.226 -4.703) 5.968 7.777 ( 4.934 7.717 3.837) 9.931 7.845 ( 3.152 2.791 0.720) 4.271 7.891 ( 4.699 -2.475 2.470) 5.857 7.942 ( 6.110 -6.138 4.485) 9.753 7.988 ( 6.538 2.885 -1.573) 7.317 7.998 ( 4.838 1.923 -0.134) 5.208 8.068 ( 0.065 6.143 -6.154) 8.696 8.150 ( 3.183 -1.422 -1.928) 3.983 8.187 ( 5.735 3.627 -1.069) 6.870 8.228 ( 3.102 -1.117 -0.686) 3.368 8.233 ( 5.435 0.384 -0.992) 5.538 8.270 ( 3.385 -2.967 -5.077) 6.785 8.359 ( 9.343 -3.216 -3.785) 10.581 8.376 ( 7.928 -5.683 -0.386) 9.762 8.418 ( 7.021 1.555 -4.985) 8.750 8.465 ( 8.597 -2.927 -3.762) 9.830 8.620 ( 6.596 4.451 2.495) 8.339 8.712 ( 6.184 -5.148 3.372) 8.724 8.738 ( 4.847 4.313 -7.341) 9.797 8.810 ( 3.931 -2.279 -4.867) 6.658 9.059 ( -4.432 0.708 4.675) 6.481 9.093 ( -2.854 -1.548 8.803) 9.383 9.237 ( -5.418 3.637 -6.279) 9.056 9.312 ( -2.036 -2.178 -4.822) 5.669 9.424 ( 1.418 4.424 13.473) 14.252 9.495 ( -0.037 -2.860 9.414) 9.839 9.547 ( -1.596 0.645 3.332) 3.750 9.592 ( -0.084 -2.691 3.660) 4.543 9.747 ( 4.790 6.284 -2.379) 8.252 9.862 ( 3.363 -5.297 0.111) 6.275 9.905 ( 7.952 8.586 -15.054) 19.068 10.042 ( 6.264 -5.554 -11.852) 14.511 12.783 ( 8.228 1.353 0.332) 8.345 12.799 ( 7.160 1.342 -0.859) 7.335 12.805 ( 8.433 -0.838 0.121) 8.475 12.825 ( 7.535 -1.379 -1.059) 7.733 13.116 ( 1.260 2.881 0.587) 3.199 13.129 ( 2.032 2.954 -0.132) 3.588 13.157 ( 2.745 0.160 0.096) 2.751 13.192 ( 4.012 -2.818 -2.658) 5.577 13.290 ( 2.561 7.525 6.906) 10.530 13.434 ( 2.563 1.761 -0.428) 3.139 13.458 ( 2.930 -3.029 1.391) 4.438 13.585 ( 3.165 -7.457 -4.830) 9.432 14.101 ( 1.691 1.905 1.646) 3.033 14.117 ( -1.769 1.180 2.600) 3.358 14.213 ( 1.611 2.130 -6.018) 6.584 14.281 ( -0.371 -4.136 -7.822) 8.856 14.496 ( -0.721 1.878 2.983) 3.598 14.541 ( -0.248 -2.713 2.406) 3.635 14.590 ( -0.193 1.243 -4.979) 5.136 14.626 ( -0.323 -2.095 -3.995) 4.523 14.894 ( -3.823 2.023 6.594) 7.885 14.934 ( -3.145 -2.036 8.559) 9.343 15.091 ( -2.363 3.955 -9.441) 10.505 15.151 ( -3.338 -2.238 -9.077) 9.927 15.469 ( -4.592 4.310 12.889) 14.346 15.546 ( -4.995 -1.453 11.244) 12.389 15.641 ( -4.709 -1.210 2.816) 5.619 15.666 ( -3.996 -1.926 3.973) 5.955 15.921 ( 5.895 1.646 0.348) 6.130 15.963 ( 5.240 -1.714 -2.644) 6.114 15.975 ( 5.806 0.712 -2.391) 6.320 16.024 ( 4.112 -4.277 -4.885) 7.685 18.865 ( -0.753 2.899 0.559) 3.047 18.871 ( -0.518 3.447 0.311) 3.499 18.917 ( -0.325 -2.436 0.276) 2.473 18.933 ( -0.387 -2.669 -0.777) 2.807 19.061 ( -2.421 1.836 1.508) 3.392 19.093 ( -2.272 -1.287 3.192) 4.124 19.133 ( -3.734 1.905 -2.783) 5.031 19.172 ( -3.757 -1.810 -0.994) 4.287 19.312 ( 4.527 2.255 5.466) 7.446 19.360 ( 4.666 -2.608 3.668) 6.482 19.478 ( 2.459 2.537 -8.018) 8.762 19.526 ( 2.067 -2.044 -9.022) 9.479 19.729 ( -1.919 1.861 1.389) 3.013 19.732 ( -1.546 1.489 1.029) 2.380 19.758 ( -0.931 -0.831 1.186) 1.722 19.770 ( -1.467 -1.739 0.530) 2.336 21.225 ( 1.094 2.926 4.872) 5.788 21.304 ( 1.790 -5.036 5.676) 7.796 21.329 ( 0.775 3.472 -3.332) 4.874 21.432 ( -0.175 -6.507 -4.234) 7.765 21.489 ( -1.035 3.134 1.970) 3.844 21.530 ( -0.140 2.209 -1.510) 2.680 21.560 ( -1.403 -4.227 1.050) 4.576 21.582 ( -0.150 -3.295 -0.861) 3.409 21.836 ( -0.656 2.566 0.326) 2.669 21.843 ( 0.022 2.631 -0.149) 2.635 21.873 ( -0.035 -1.233 0.200) 1.249 21.882 ( 0.421 -1.343 -0.385) 1.459 21.985 ( -2.668 2.487 1.635) 3.997 22.019 ( -2.596 1.205 -0.435) 2.895 22.037 ( -2.246 -1.258 0.460) 2.615 22.066 ( -1.417 -1.984 -1.242) 2.736 ======================= Grid point 65 (28/30) ======================= q-point: ( 0.22 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 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: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 4.991 7.340 -3.305) 9.472 1.553 ( 0.078 4.644 4.591) 6.531 1.573 ( 9.954 15.212 -8.314) 19.991 1.668 ( 6.583 9.126 -6.258) 12.876 1.897 ( 1.720 11.508 4.805) 12.589 1.952 ( 11.612 -2.571 5.394) 13.059 2.034 ( 1.258 -1.411 -3.373) 3.867 2.116 ( 8.944 -9.076 -6.487) 14.299 2.238 ( 1.948 6.627 2.846) 7.471 2.365 ( 0.842 4.527 -2.896) 5.440 2.422 ( -3.982 -4.964 0.799) 6.414 2.432 ( 2.407 -1.586 -3.114) 4.244 2.508 ( -0.219 -0.847 -1.621) 1.842 2.533 ( -0.630 3.908 -5.795) 7.018 2.594 ( 5.880 -8.021 3.389) 10.507 2.669 ( 0.971 -2.810 -0.163) 2.977 2.885 ( 3.776 0.368 10.729) 11.380 2.909 ( -1.570 -4.405 2.901) 5.503 2.981 ( -9.553 -0.057 -2.533) 9.884 3.062 ( -0.623 -3.712 -1.273) 3.973 3.151 ( 3.413 5.593 4.840) 8.146 3.245 ( 4.203 6.732 4.439) 9.094 3.277 ( 4.132 -3.949 0.944) 5.793 3.344 ( 1.356 2.487 2.285) 3.639 3.374 ( -1.750 0.254 0.360) 1.804 3.471 ( 0.004 -3.318 7.985) 8.647 3.520 ( 3.862 2.289 3.921) 5.961 3.626 ( -0.818 -5.216 0.847) 5.348 3.686 ( 0.369 3.006 4.904) 5.763 3.767 ( 0.129 3.384 2.192) 4.034 3.869 ( 2.344 -0.966 -3.554) 4.366 3.918 ( -4.000 0.118 4.258) 5.843 3.947 ( -6.056 4.176 2.650) 7.819 3.987 ( 0.499 2.375 2.415) 3.423 4.049 ( 0.726 -0.269 -1.073) 1.323 4.080 ( -4.822 1.198 0.984) 5.065 4.114 ( -3.061 2.866 -0.722) 4.256 4.189 ( -5.004 -7.474 -0.817) 9.032 4.212 ( -4.229 -6.534 0.433) 7.795 4.251 ( -6.429 -7.083 -3.584) 10.216 4.313 ( 0.191 4.210 4.771) 6.366 4.421 ( -3.787 -4.736 4.745) 7.700 4.453 ( -6.073 -0.047 -0.637) 6.107 4.511 ( -5.296 -6.502 -0.521) 8.403 4.540 ( -5.113 0.919 -6.652) 8.440 4.629 ( -2.522 0.741 -5.681) 6.260 4.672 ( -5.582 -6.344 -10.177) 13.228 4.777 ( -4.914 -5.224 -2.489) 7.592 4.830 ( -0.539 7.715 -0.297) 7.740 4.888 ( -4.774 -0.130 -2.521) 5.401 4.965 ( -7.024 -4.350 3.731) 9.065 5.039 ( -1.305 -11.639 -0.489) 11.723 5.069 ( -13.693 0.145 0.232) 13.696 5.115 ( -5.281 0.662 -3.003) 6.111 5.144 ( -8.310 -2.831 -2.586) 9.152 5.189 ( -9.303 -2.079 -4.619) 10.593 5.222 ( -13.064 0.169 -6.687) 14.677 5.298 ( -8.421 0.687 -4.956) 9.795 5.364 ( -10.284 -0.775 -5.936) 11.900 5.427 ( -10.413 -3.023 -9.326) 14.302 5.702 ( -4.584 7.283 3.172) 9.171 5.747 ( -7.143 5.824 1.612) 9.356 5.823 ( -6.333 1.970 0.781) 6.678 5.900 ( -9.359 0.163 -4.285) 10.294 5.919 ( -11.211 2.334 3.236) 11.900 5.960 ( -10.638 -0.703 2.262) 10.899 6.022 ( -10.898 3.587 -2.869) 11.826 6.083 ( -8.904 0.947 -3.078) 9.469 6.103 ( -2.079 2.957 5.981) 6.988 6.193 ( 0.845 -4.821 7.227) 8.729 6.297 ( 1.686 4.834 -2.833) 5.851 6.367 ( 3.291 -1.361 -6.822) 7.696 6.408 ( -0.992 6.747 1.842) 7.064 6.459 ( -6.742 0.463 0.201) 6.761 6.498 ( -5.101 -1.698 -2.106) 5.774 6.525 ( -1.752 -3.384 -1.147) 3.980 6.618 ( -1.436 9.121 5.115) 10.556 6.738 ( 1.722 5.398 1.922) 5.983 6.762 ( -3.930 1.173 5.348) 6.739 6.841 ( -4.792 -0.427 3.401) 5.891 6.861 ( -6.884 1.468 1.119) 7.128 6.934 ( -2.103 -3.097 7.980) 8.815 6.938 ( 2.816 0.504 1.864) 3.415 7.024 ( -0.330 -6.440 -3.096) 7.153 7.152 ( -2.199 1.553 2.392) 3.601 7.203 ( 0.380 -0.292 -0.178) 0.511 7.242 ( -2.069 -3.222 3.847) 5.428 7.264 ( -0.488 -3.861 -0.037) 3.892 7.286 ( -2.372 0.323 8.843) 9.161 7.319 ( 1.002 -0.523 5.853) 5.961 7.353 ( 1.330 0.929 -2.435) 2.926 7.395 ( -1.578 -3.239 0.138) 3.605 7.550 ( 2.121 3.321 -3.083) 5.003 7.560 ( 1.794 1.363 2.012) 3.021 7.587 ( -3.815 -0.229 -1.631) 4.155 7.665 ( -0.684 -5.179 -4.561) 6.934 7.887 ( 4.031 8.760 1.438) 9.750 7.964 ( 3.877 3.682 0.349) 5.358 7.986 ( 7.841 1.132 0.734) 7.956 8.071 ( 4.454 -2.666 0.034) 5.191 8.087 ( 4.033 -0.784 -0.993) 4.227 8.124 ( 4.598 -0.279 -2.795) 5.388 8.143 ( 6.082 1.972 -1.346) 6.534 8.190 ( 1.633 -4.127 -5.082) 6.747 8.323 ( 6.880 1.979 0.810) 7.205 8.340 ( 7.354 1.450 -2.592) 7.931 8.370 ( 6.556 -0.649 -1.904) 6.857 8.416 ( 9.477 -3.453 -4.142) 10.904 8.532 ( 7.708 0.644 2.517) 8.135 8.573 ( 8.844 -2.998 1.619) 9.478 8.604 ( 9.064 2.865 -2.380) 9.799 8.669 ( 9.647 -3.495 -3.312) 10.782 8.769 ( 6.221 4.137 1.677) 7.657 8.816 ( 4.391 -1.295 0.368) 4.593 8.855 ( 4.100 2.174 -4.271) 6.307 8.885 ( 3.852 0.359 -3.238) 5.045 8.991 ( -0.202 0.901 4.062) 4.165 9.079 ( 1.626 -6.660 8.575) 10.979 9.160 ( -0.831 4.792 -6.782) 8.345 9.284 ( -0.711 -7.309 -5.526) 9.190 9.458 ( 1.804 4.052 10.705) 11.587 9.494 ( 0.343 0.375 7.687) 7.704 9.537 ( 0.458 2.892 4.278) 5.184 9.599 ( 0.405 -2.485 2.837) 3.793 9.865 ( 6.256 4.116 0.764) 7.528 9.947 ( 4.494 -3.904 3.562) 6.937 10.049 ( 5.240 5.368 -12.424) 14.513 10.158 ( 4.171 -5.260 -10.942) 12.837 12.957 ( 6.938 3.206 0.553) 7.663 12.980 ( 8.693 2.301 -1.094) 9.059 13.005 ( 9.626 0.484 -0.288) 9.642 13.009 ( 8.586 -1.029 -0.959) 8.701 13.146 ( 1.458 4.890 0.445) 5.122 13.162 ( 1.315 5.352 -0.610) 5.545 13.233 ( 3.620 -3.662 0.572) 5.181 13.271 ( 3.085 -5.790 -2.898) 7.172 13.402 ( 8.736 5.054 7.115) 12.349 13.525 ( 6.278 -5.961 6.336) 10.728 13.575 ( 8.576 3.473 -5.606) 10.818 13.687 ( 6.428 -6.532 -5.766) 10.828 14.107 ( 0.833 0.901 5.757) 5.887 14.146 ( 1.766 -3.150 2.595) 4.447 14.238 ( 1.033 1.977 -6.073) 6.470 14.280 ( 0.092 -2.611 -8.189) 8.595 14.477 ( -0.941 2.758 3.246) 4.362 14.534 ( 0.037 -2.595 1.747) 3.128 14.582 ( -0.410 1.425 -5.520) 5.716 14.615 ( -0.241 -1.472 -4.117) 4.379 14.795 ( -5.170 3.458 9.070) 10.998 14.858 ( -3.780 -3.002 9.935) 11.045 15.021 ( -4.528 3.446 -9.771) 11.307 15.063 ( -4.541 -0.903 -6.059) 7.626 15.400 ( -2.052 6.650 5.746) 9.025 15.462 ( -2.513 5.054 3.973) 6.902 15.557 ( -3.249 -5.251 3.373) 7.036 15.597 ( -2.832 -5.064 2.079) 6.164 16.018 ( 3.224 1.325 1.924) 3.981 16.055 ( 3.203 -2.065 -0.378) 3.830 16.077 ( 3.534 0.306 -1.741) 3.952 16.097 ( 2.551 -1.794 -3.456) 4.655 18.849 ( -0.654 2.688 0.732) 2.862 18.860 ( -0.619 3.134 0.167) 3.199 18.899 ( -1.332 -2.458 0.576) 2.855 18.915 ( -1.268 -2.366 -0.551) 2.741 19.010 ( -2.259 2.453 0.065) 3.335 19.033 ( -2.928 1.400 0.388) 3.268 19.064 ( -3.061 -0.769 -0.382) 3.179 19.093 ( -3.595 -2.116 -0.559) 4.209 19.410 ( 4.504 2.015 3.888) 6.282 19.446 ( 3.348 -1.376 2.833) 4.597 19.533 ( 2.410 1.268 -5.724) 6.339 19.562 ( 1.198 -1.281 -5.995) 6.247 19.685 ( -2.153 1.567 1.468) 3.041 19.694 ( -1.857 1.113 0.763) 2.295 19.726 ( -2.146 -1.714 0.696) 2.834 19.731 ( -1.875 -1.684 0.482) 2.566 21.261 ( 2.242 3.516 3.584) 5.498 21.331 ( 0.854 0.486 -0.270) 1.019 21.358 ( 1.729 -2.580 0.101) 3.107 21.420 ( -0.854 -4.745 -3.033) 5.696 21.469 ( -0.570 2.363 2.517) 3.500 21.525 ( -0.354 1.702 -1.911) 2.583 21.530 ( -1.322 -3.709 1.774) 4.319 21.574 ( -0.627 -3.242 -1.800) 3.761 21.825 ( -0.207 3.273 1.487) 3.601 21.851 ( 0.585 2.993 -0.738) 3.137 21.873 ( -0.014 -1.221 0.826) 1.474 21.892 ( 0.449 -0.790 -0.716) 1.157 21.933 ( -1.885 2.578 1.170) 3.401 21.961 ( -2.313 3.082 -1.060) 3.996 21.996 ( -1.785 -3.238 1.235) 3.898 22.028 ( -1.978 -3.333 -1.293) 4.086 ======================= Grid point 66 (29/30) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 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: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 0.374 6.921 3.358) 7.702 1.556 ( -2.840 3.816 3.439) 5.870 1.619 ( 1.317 10.206 -2.454) 10.579 1.745 ( -4.600 0.154 -7.074) 8.440 1.953 ( 0.667 16.212 2.046) 16.354 2.035 ( 2.471 8.861 -2.989) 9.672 2.083 ( -0.075 2.101 9.028) 9.269 2.217 ( -5.198 2.075 0.068) 5.597 2.225 ( -5.171 -0.113 3.577) 6.289 2.294 ( -8.422 -5.822 -1.609) 10.364 2.361 ( 1.661 -7.075 2.641) 7.732 2.413 ( 2.137 -10.048 -3.598) 10.885 2.551 ( 8.515 6.852 1.624) 11.050 2.647 ( 3.332 0.520 -4.691) 5.777 2.722 ( -1.429 3.568 0.610) 3.891 2.729 ( -1.137 -3.064 -3.071) 4.485 2.766 ( 0.585 -2.030 -4.643) 5.101 2.841 ( 0.378 -0.148 -7.050) 7.061 2.885 ( 2.911 -9.481 -1.015) 9.970 2.996 ( -1.444 -11.473 -7.258) 13.653 3.172 ( -5.108 6.315 3.985) 9.047 3.203 ( -7.106 3.780 3.164) 8.649 3.318 ( -0.525 1.270 -3.898) 4.133 3.359 ( -1.184 -0.626 -3.373) 3.629 3.429 ( 1.619 1.396 8.868) 9.122 3.505 ( 3.695 -2.644 10.748) 11.669 3.608 ( -1.446 -1.460 -4.169) 4.648 3.640 ( -2.326 -3.305 -0.318) 4.054 3.711 ( -7.680 5.975 3.317) 10.280 3.767 ( 4.260 4.717 6.180) 8.865 3.793 ( 2.179 7.140 8.082) 11.002 3.902 ( -4.265 -6.466 -0.049) 7.746 3.951 ( 3.239 5.812 -3.907) 7.716 3.976 ( 4.141 -4.979 1.621) 6.676 4.008 ( -2.201 1.368 3.740) 4.551 4.068 ( 2.576 1.337 1.759) 3.394 4.111 ( 3.169 -0.807 -1.074) 3.442 4.162 ( 1.439 0.001 -2.775) 3.126 4.206 ( -2.607 0.679 6.259) 6.814 4.272 ( 8.117 -4.593 -0.481) 9.338 4.311 ( -0.074 1.180 2.985) 3.210 4.326 ( -0.824 -5.648 4.143) 7.053 4.358 ( -5.164 2.130 0.901) 5.659 4.401 ( -1.477 0.159 5.552) 5.748 4.458 ( -6.795 0.068 -1.670) 6.997 4.563 ( -5.516 -0.429 0.518) 5.556 4.571 ( -3.660 -6.269 -6.177) 9.532 4.643 ( -5.612 -4.346 -5.560) 9.017 4.787 ( -1.738 -1.201 5.187) 5.601 4.825 ( -6.923 -1.907 -0.124) 7.182 4.839 ( -0.338 3.241 -1.750) 3.699 4.882 ( -1.290 -5.418 1.050) 5.668 4.938 ( 4.116 -2.762 4.852) 6.936 4.951 ( -5.349 -1.178 0.270) 5.484 5.069 ( -0.889 -5.862 -0.268) 5.935 5.085 ( 0.884 -3.823 -2.345) 4.571 5.173 ( 3.394 0.161 -2.145) 4.018 5.259 ( 3.366 4.406 -10.231) 11.637 5.268 ( 2.906 -2.796 -5.992) 7.223 5.417 ( 5.627 -6.497 -14.351) 16.728 5.498 ( -14.275 7.337 2.529) 16.248 5.561 ( -14.854 7.492 -4.053) 17.123 5.590 ( -12.994 -2.889 1.697) 13.419 5.635 ( -11.525 -0.078 -0.587) 11.540 5.731 ( -7.346 4.380 -5.898) 10.390 5.766 ( -6.686 3.275 -8.375) 11.206 5.815 ( -6.532 -3.020 -5.474) 9.041 5.879 ( -8.329 -4.741 -6.386) 11.516 6.072 ( -2.221 7.285 7.487) 10.680 6.162 ( -5.046 0.768 4.100) 6.547 6.231 ( -8.471 1.785 1.484) 8.783 6.268 ( -8.261 -0.722 1.630) 8.451 6.346 ( -4.978 2.318 -1.952) 5.828 6.365 ( -6.797 0.652 2.629) 7.317 6.461 ( -5.846 -1.819 1.833) 6.390 6.473 ( 0.496 -3.781 -3.217) 4.989 6.587 ( -10.002 2.924 6.526) 12.296 6.629 ( -0.795 4.949 1.751) 5.310 6.648 ( -5.408 0.060 5.063) 7.409 6.764 ( -3.878 -1.157 -3.052) 5.069 6.823 ( -0.054 2.374 8.817) 9.131 6.886 ( 2.723 -0.852 2.271) 3.646 6.972 ( 0.223 5.352 -2.789) 6.039 7.040 ( 1.397 -2.692 -3.205) 4.413 7.088 ( -3.966 1.247 5.159) 6.626 7.169 ( -2.971 -2.767 4.315) 5.925 7.190 ( -2.762 2.295 0.558) 3.634 7.240 ( -1.542 -4.521 2.953) 5.616 7.285 ( 1.727 -2.493 3.848) 4.899 7.315 ( 2.643 -2.718 2.671) 4.638 7.393 ( 0.697 2.408 -0.200) 2.515 7.399 ( 1.479 1.619 -3.849) 4.430 7.545 ( -0.173 0.955 0.508) 1.095 7.561 ( -0.195 -2.612 -0.091) 2.621 7.590 ( 0.426 1.777 -0.760) 1.979 7.666 ( -0.396 -4.386 -3.192) 5.439 7.951 ( 2.407 5.558 4.163) 7.350 8.065 ( 2.138 4.646 4.407) 6.751 8.075 ( 3.448 1.464 -0.866) 3.844 8.133 ( 0.991 -3.123 -1.257) 3.510 8.148 ( 1.720 -3.616 -4.023) 5.676 8.200 ( 3.568 -3.240 -5.552) 7.352 8.219 ( 2.520 2.521 -4.451) 5.702 8.248 ( 2.499 -0.566 -3.850) 4.625 8.466 ( 5.576 0.451 0.883) 5.664 8.482 ( 6.547 -1.411 3.729) 7.665 8.519 ( 6.770 3.803 -1.527) 7.914 8.603 ( 6.571 -4.598 -2.621) 8.437 8.671 ( 2.818 1.749 3.966) 5.170 8.682 ( 5.289 1.461 -0.474) 5.508 8.738 ( 2.678 4.774 -3.445) 6.468 8.826 ( 5.116 -2.918 -4.473) 7.395 8.878 ( 5.321 2.740 2.575) 6.516 8.927 ( 5.039 -0.360 0.672) 5.096 8.943 ( 6.056 0.300 -0.585) 6.092 8.985 ( 4.907 -0.401 -4.736) 6.831 9.054 ( 4.750 -0.323 5.490) 7.267 9.128 ( 2.866 -5.340 6.033) 8.552 9.189 ( 2.081 2.966 -4.085) 5.460 9.271 ( -0.806 -5.244 -2.183) 5.737 9.494 ( 1.438 3.372 6.583) 7.535 9.506 ( 0.628 2.210 6.193) 6.605 9.557 ( 1.077 1.703 1.816) 2.712 9.599 ( -0.447 -1.825 1.203) 2.231 9.997 ( 6.121 1.583 1.185) 6.433 10.038 ( 3.941 -2.354 3.901) 6.024 10.123 ( 1.991 3.830 -8.209) 9.275 10.208 ( 0.654 -4.447 -8.429) 9.552 13.059 ( 3.011 6.655 1.223) 7.407 13.100 ( 2.846 7.895 -2.238) 8.686 13.127 ( 1.391 6.679 0.922) 6.884 13.153 ( 3.173 4.214 -0.910) 5.353 13.187 ( 3.176 -1.480 1.114) 3.676 13.221 ( 5.335 -2.655 -1.289) 6.097 13.291 ( 1.909 -8.091 0.163) 8.315 13.322 ( 1.853 -8.480 -2.111) 8.933 13.647 ( 13.566 1.216 6.078) 14.915 13.696 ( 9.659 -3.538 6.083) 11.950 13.799 ( 11.797 0.951 -6.139) 13.333 13.838 ( 7.505 -2.711 -5.298) 9.578 14.121 ( -0.714 2.011 3.944) 4.484 14.157 ( -0.203 -2.327 1.247) 2.648 14.239 ( -2.261 -1.483 -3.549) 4.461 14.269 ( -1.475 -4.202 -5.108) 6.777 14.480 ( 2.018 3.992 3.954) 5.971 14.548 ( 1.067 -2.819 2.407) 3.858 14.603 ( 3.052 1.892 -5.897) 6.904 14.631 ( 1.763 -0.882 -3.568) 4.076 14.694 ( -4.041 4.918 8.895) 10.937 14.779 ( -3.856 -3.943 8.829) 10.410 14.908 ( -5.877 4.304 -8.646) 11.305 14.963 ( -5.262 -1.509 -5.879) 8.033 15.382 ( 0.407 6.470 3.298) 7.274 15.434 ( -0.431 6.092 0.330) 6.116 15.505 ( -1.923 -5.822 3.099) 6.870 15.540 ( -2.667 -4.760 1.094) 5.565 16.061 ( 1.232 1.433 2.090) 2.818 16.096 ( 0.950 -2.018 0.487) 2.283 16.117 ( 0.443 0.142 -1.672) 1.735 16.126 ( 0.273 -0.683 -2.458) 2.566 18.839 ( -0.318 1.597 0.651) 1.753 18.846 ( -0.603 2.177 0.205) 2.269 18.868 ( -1.491 -1.185 0.826) 2.076 18.883 ( -1.611 -1.436 -0.366) 2.189 18.972 ( -1.220 1.501 -0.734) 2.069 18.980 ( -2.022 2.031 -0.442) 2.900 19.003 ( -2.659 -1.019 0.408) 2.876 19.027 ( -2.665 -2.184 -0.706) 3.518 19.493 ( 3.280 1.022 2.565) 4.287 19.500 ( 2.005 0.289 2.213) 3.000 19.567 ( 0.603 1.042 -2.492) 2.767 19.577 ( 0.357 0.103 -3.446) 3.466 19.648 ( -1.118 0.179 0.495) 1.235 19.658 ( -1.527 0.036 0.783) 1.717 19.679 ( -2.103 -1.117 0.041) 2.382 19.694 ( -1.638 -1.705 -0.411) 2.400 21.315 ( 2.866 2.662 2.044) 4.414 21.353 ( 1.392 0.821 -0.283) 1.641 21.391 ( 1.203 -2.367 -0.555) 2.713 21.410 ( 0.268 -2.461 -1.394) 2.841 21.465 ( 0.038 0.747 1.793) 1.943 21.500 ( -1.539 -2.006 1.540) 2.960 21.513 ( -0.836 0.722 -1.423) 1.801 21.554 ( -1.361 -2.763 -2.220) 3.797 21.829 ( 0.583 3.242 1.985) 3.845 21.866 ( 0.715 3.119 -0.938) 3.335 21.873 ( 0.022 0.774 0.779) 1.099 21.896 ( -0.068 1.328 0.007) 1.329 21.912 ( -0.301 -0.213 0.156) 0.400 21.930 ( -0.619 0.957 -0.519) 1.252 21.962 ( -1.432 -3.404 0.884) 3.797 21.989 ( -1.668 -3.312 -1.182) 3.892 ======================= Grid point 67 (30/30) ======================= q-point: ( 0.44 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 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: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 3.572 11.318 6.198) 13.389 1.607 ( 4.417 10.733 -1.451) 11.696 1.646 ( 1.800 5.896 2.020) 6.487 1.736 ( -0.046 3.974 -3.534) 5.318 1.799 ( -2.758 5.235 2.686) 6.498 1.857 ( -10.523 7.717 -1.467) 13.132 1.943 ( -13.426 -6.284 3.820) 15.308 2.001 ( -12.454 -1.104 -0.518) 12.513 2.236 ( 7.219 3.539 4.996) 9.466 2.322 ( 4.884 -2.576 0.445) 5.539 2.362 ( -2.865 -6.810 1.443) 7.527 2.407 ( -2.443 -7.524 -2.788) 8.388 2.645 ( 0.503 2.747 2.417) 3.693 2.686 ( 3.607 -2.293 1.232) 4.448 2.700 ( -2.433 1.173 0.443) 2.737 2.787 ( -1.445 -3.787 -4.174) 5.819 2.846 ( 7.221 -0.607 -6.080) 9.459 2.911 ( 10.959 9.299 -9.172) 17.049 2.959 ( 3.737 -8.901 0.460) 9.665 3.027 ( -6.372 4.028 0.144) 7.540 3.058 ( -3.635 2.158 6.400) 7.670 3.129 ( 2.817 -7.623 -7.779) 11.250 3.170 ( -6.455 2.821 -11.876) 13.808 3.310 ( -5.512 -2.364 -9.804) 11.493 3.440 ( 1.328 2.619 4.348) 5.247 3.514 ( -3.134 -1.299 4.175) 5.380 3.539 ( -6.669 -2.523 1.568) 7.301 3.545 ( -4.652 -1.961 1.753) 5.344 3.680 ( 7.346 4.572 2.840) 9.107 3.756 ( 5.297 0.655 2.274) 5.802 3.844 ( 0.991 -2.093 1.651) 2.844 3.887 ( -8.286 2.688 2.412) 9.039 3.933 ( 1.718 4.441 4.770) 6.740 3.986 ( -2.524 2.429 9.266) 9.906 4.072 ( -3.360 2.861 7.903) 9.051 4.077 ( -0.872 -2.986 1.704) 3.547 4.112 ( 2.064 4.443 1.657) 5.172 4.183 ( -4.780 1.673 4.534) 6.797 4.223 ( 1.786 -3.959 5.608) 7.093 4.232 ( 6.492 1.909 3.518) 7.626 4.295 ( -4.925 -5.979 3.044) 8.323 4.362 ( 5.685 -5.084 -3.286) 8.304 4.385 ( 0.945 -5.612 1.714) 5.944 4.404 ( 1.255 -3.656 -0.548) 3.905 4.414 ( 1.758 4.165 -4.187) 6.162 4.464 ( -3.844 2.465 -4.765) 6.600 4.532 ( -0.888 -1.753 -6.341) 6.639 4.573 ( -1.474 -6.678 -7.491) 10.143 4.734 ( 0.076 0.364 2.670) 2.696 4.796 ( 0.124 1.844 -1.568) 2.424 4.834 ( 2.165 -10.224 1.622) 10.576 4.911 ( -2.081 -7.582 -3.033) 8.427 5.031 ( 8.505 4.407 6.073) 11.342 5.081 ( 3.909 1.246 0.578) 4.143 5.105 ( 0.382 0.490 1.180) 1.333 5.143 ( -4.141 -0.302 -2.189) 4.694 5.214 ( -4.178 6.225 1.014) 7.565 5.271 ( -1.910 2.090 -0.311) 2.848 5.298 ( -7.840 2.869 0.359) 8.356 5.361 ( -0.198 -2.592 -2.034) 3.300 5.397 ( 6.724 0.535 -0.953) 6.812 5.453 ( 11.354 3.642 -2.220) 12.129 5.494 ( 10.081 -2.148 -4.800) 11.370 5.579 ( 6.783 -3.599 -3.486) 8.433 5.669 ( 2.169 4.244 -4.894) 6.831 5.701 ( -1.670 -2.631 -5.781) 6.567 5.739 ( -0.560 -2.541 -7.799) 8.221 5.764 ( 0.113 -2.003 -6.585) 6.884 5.917 ( -16.708 2.929 2.921) 17.212 5.933 ( -13.190 -0.375 0.332) 13.199 5.966 ( -16.612 -0.343 2.055) 16.742 6.029 ( -14.292 -3.721 -0.919) 14.797 6.212 ( -1.091 5.667 7.714) 9.634 6.286 ( -3.630 4.454 2.765) 6.377 6.304 ( -2.588 0.766 5.987) 6.567 6.369 ( -6.068 1.754 -0.927) 6.384 6.538 ( 1.996 0.343 0.110) 2.028 6.577 ( -1.505 -3.422 -0.560) 3.780 6.635 ( 0.406 -4.137 -5.264) 6.707 6.677 ( -3.677 -6.441 -6.136) 9.626 6.870 ( 3.875 7.306 5.271) 9.807 6.937 ( -0.744 3.744 5.019) 6.306 7.001 ( 1.340 2.111 -0.425) 2.536 7.013 ( 0.326 -0.978 2.949) 3.123 7.068 ( -0.183 2.518 3.738) 4.510 7.099 ( -2.970 3.505 3.132) 5.560 7.176 ( 1.125 -3.487 -2.583) 4.483 7.210 ( -1.580 -5.597 -0.068) 5.816 7.329 ( 2.315 1.681 4.349) 5.205 7.376 ( -1.868 4.360 1.611) 5.009 7.398 ( 3.928 -2.602 0.117) 4.713 7.436 ( 0.953 1.197 -3.532) 3.849 7.540 ( -0.345 -1.235 0.697) 1.459 7.550 ( -0.782 0.358 -2.120) 2.288 7.595 ( 0.760 -3.130 -1.544) 3.572 7.633 ( -2.349 -3.954 -2.326) 5.154 7.999 ( 2.371 3.881 7.009) 8.355 8.048 ( -2.028 3.241 8.118) 8.973 8.125 ( 0.665 -4.925 3.570) 6.119 8.135 ( -0.262 -5.095 2.422) 5.647 8.201 ( 3.077 3.613 -8.147) 9.428 8.243 ( -0.579 3.023 -7.275) 7.900 8.262 ( 1.764 -1.031 -7.145) 7.431 8.275 ( 0.357 -0.035 -7.105) 7.114 8.559 ( 3.254 1.814 4.464) 5.814 8.585 ( 1.828 1.604 6.887) 7.303 8.615 ( 3.064 -1.033 3.164) 4.524 8.659 ( -0.211 -2.971 6.131) 6.816 8.708 ( 2.081 4.296 -3.791) 6.096 8.746 ( -0.808 7.107 -5.994) 9.332 8.807 ( 4.702 -5.278 -8.495) 11.051 8.869 ( -0.882 -5.147 -8.101) 9.638 8.979 ( 3.852 3.625 4.643) 7.038 9.011 ( 1.337 3.541 3.145) 4.921 9.048 ( 3.748 -3.134 1.655) 5.158 9.069 ( 2.113 -1.669 -2.479) 3.660 9.150 ( 3.970 0.775 4.169) 5.808 9.184 ( 1.823 -1.448 4.067) 4.686 9.214 ( 0.143 0.631 -0.930) 1.133 9.240 ( -2.139 -2.251 1.226) 3.338 9.516 ( 0.691 3.703 4.300) 5.716 9.519 ( 0.468 3.684 3.750) 5.278 9.572 ( 0.375 -0.912 0.090) 0.990 9.583 ( -0.855 -1.693 0.140) 1.901 10.105 ( 2.719 -0.173 0.947) 2.884 10.114 ( 4.500 -1.045 -1.324) 4.805 10.138 ( -0.512 1.995 -3.456) 4.024 10.189 ( -2.378 -3.042 -5.061) 6.366 13.101 ( 1.391 8.536 1.224) 8.735 13.124 ( -0.744 8.815 1.190) 8.926 13.138 ( 1.161 9.697 -1.674) 9.908 13.160 ( -0.820 9.200 -1.637) 9.380 13.267 ( 2.929 -8.269 1.754) 8.946 13.296 ( 0.561 -8.552 1.278) 8.665 13.322 ( 1.762 -9.145 -2.245) 9.580 13.343 ( 0.062 -9.612 -1.993) 9.817 13.899 ( 8.817 0.965 3.560) 9.558 13.920 ( 11.368 -1.070 3.793) 12.032 13.972 ( 4.393 2.116 -0.953) 4.968 14.011 ( 5.383 -0.893 -2.904) 6.181 14.087 ( -0.365 1.430 -0.366) 1.520 14.120 ( -3.131 0.528 -2.769) 4.213 14.146 ( -6.047 -2.831 0.491) 6.695 14.199 ( -4.953 -5.588 -2.449) 7.858 14.550 ( 3.563 2.680 5.211) 6.858 14.584 ( 1.970 0.311 4.921) 5.310 14.619 ( -1.478 1.451 6.619) 6.935 14.668 ( -2.047 -2.018 4.825) 5.616 14.697 ( 4.084 1.330 -5.521) 6.995 14.726 ( 2.404 -0.650 -4.220) 4.900 14.791 ( -4.805 3.210 -7.043) 9.110 14.842 ( -6.052 -1.819 -6.226) 8.871 15.416 ( 2.615 3.316 2.439) 4.877 15.440 ( 0.908 2.773 0.693) 2.999 15.469 ( -1.651 -2.005 1.929) 3.235 15.481 ( -2.980 -1.525 1.179) 3.549 16.083 ( 1.068 0.881 1.082) 1.757 16.106 ( 0.224 -1.313 -0.227) 1.351 16.108 ( -0.987 0.039 -0.412) 1.070 16.118 ( -0.723 -0.759 -1.562) 1.881 18.836 ( -0.049 0.922 0.594) 1.098 18.838 ( -0.026 0.872 0.553) 1.033 18.845 ( -0.508 0.015 0.556) 0.754 18.854 ( -1.065 -0.443 -0.064) 1.155 18.952 ( -0.540 1.394 -0.224) 1.512 18.960 ( -1.280 0.069 0.317) 1.321 18.962 ( 0.209 -0.132 -1.149) 1.176 18.982 ( -1.642 -1.496 -1.118) 2.487 19.534 ( 1.395 1.314 1.912) 2.707 19.548 ( 2.053 0.108 1.475) 2.530 19.560 ( -0.988 1.687 1.016) 2.204 19.577 ( -0.559 0.305 -0.824) 1.042 19.634 ( -0.478 -0.487 0.282) 0.738 19.643 ( -0.353 -0.469 -1.063) 1.214 19.644 ( -0.366 -0.916 -1.142) 1.509 19.663 ( -1.274 -1.642 -1.263) 2.432 21.375 ( 2.675 1.010 0.879) 2.991 21.387 ( 1.645 0.347 0.465) 1.744 21.404 ( -0.009 -0.093 0.094) 0.133 21.418 ( -0.616 -1.164 -0.647) 1.467 21.473 ( -0.222 -0.571 1.113) 1.270 21.477 ( 1.058 -1.064 -0.303) 1.531 21.489 ( -1.279 0.053 -0.606) 1.416 21.518 ( -2.037 -2.228 -1.919) 3.577 21.846 ( 0.943 3.289 1.856) 3.892 21.864 ( -0.695 3.564 1.340) 3.871 21.883 ( 0.736 2.786 -1.178) 3.113 21.895 ( -0.266 2.555 -0.838) 2.702 21.910 ( 0.514 -2.141 0.927) 2.389 21.929 ( -0.482 -2.644 0.551) 2.743 21.938 ( -0.021 -2.722 -0.428) 2.755 21.958 ( -1.295 -2.770 -1.059) 3.236 =================== 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 3/25920 10.0 475.820 719.773 467.666 0.000 0.000 0.000 3/25920 20.0 104.362 128.252 128.042 0.000 0.000 -0.000 3/25920 30.0 42.687 50.707 50.803 0.000 0.000 -0.000 3/25920 40.0 23.739 27.689 27.658 0.000 0.000 -0.000 3/25920 50.0 15.598 17.876 17.821 0.000 0.000 -0.000 3/25920 60.0 11.340 12.785 12.725 0.000 0.000 -0.000 3/25920 70.0 8.814 9.792 9.734 0.000 0.000 -0.000 3/25920 80.0 7.177 7.872 7.818 0.000 0.000 -0.000 3/25920 90.0 6.044 6.557 6.508 0.000 0.000 -0.000 3/25920 100.0 5.217 5.609 5.566 0.000 0.000 -0.000 3/25920 110.0 4.590 4.897 4.859 0.000 0.000 -0.000 3/25920 120.0 4.099 4.345 4.312 0.000 0.000 -0.000 3/25920 130.0 3.705 3.905 3.877 0.000 0.000 -0.000 3/25920 140.0 3.381 3.547 3.523 0.000 0.000 -0.000 3/25920 150.0 3.110 3.250 3.229 0.000 0.000 -0.000 3/25920 160.0 2.881 3.000 2.982 0.000 0.000 -0.000 3/25920 170.0 2.684 2.787 2.770 0.000 0.000 -0.000 3/25920 180.0 2.513 2.602 2.588 0.000 0.000 -0.000 3/25920 190.0 2.363 2.442 2.429 0.000 0.000 -0.000 3/25920 200.0 2.230 2.300 2.289 0.000 0.000 -0.000 3/25920 210.0 2.112 2.175 2.164 0.000 0.000 -0.000 3/25920 220.0 2.006 2.063 2.053 0.000 0.000 -0.000 3/25920 230.0 1.911 1.962 1.954 0.000 0.000 -0.000 3/25920 240.0 1.825 1.871 1.863 0.000 0.000 -0.000 3/25920 250.0 1.746 1.788 1.781 0.000 0.000 -0.000 3/25920 260.0 1.674 1.713 1.706 0.000 0.000 -0.000 3/25920 270.0 1.607 1.644 1.638 0.000 0.000 -0.000 3/25920 280.0 1.546 1.580 1.574 0.000 0.000 -0.000 3/25920 290.0 1.490 1.521 1.516 0.000 0.000 -0.000 3/25920 300.0 1.437 1.467 1.462 0.000 0.000 -0.000 3/25920 310.0 1.389 1.416 1.412 0.000 0.000 -0.000 3/25920 320.0 1.343 1.369 1.365 0.000 0.000 -0.000 3/25920 330.0 1.301 1.325 1.321 0.000 0.000 -0.000 3/25920 340.0 1.261 1.284 1.280 0.000 0.000 -0.000 3/25920 350.0 1.223 1.245 1.242 0.000 0.000 -0.000 3/25920 360.0 1.188 1.209 1.205 0.000 0.000 -0.000 3/25920 370.0 1.155 1.175 1.171 0.000 0.000 -0.000 3/25920 380.0 1.123 1.143 1.139 0.000 0.000 -0.000 3/25920 390.0 1.094 1.112 1.109 0.000 0.000 -0.000 3/25920 400.0 1.065 1.083 1.080 0.000 0.000 -0.000 3/25920 410.0 1.039 1.056 1.053 0.000 0.000 -0.000 3/25920 420.0 1.013 1.030 1.027 0.000 0.000 -0.000 3/25920 430.0 0.989 1.005 1.002 0.000 0.000 -0.000 3/25920 440.0 0.966 0.981 0.979 0.000 0.000 -0.000 3/25920 450.0 0.944 0.959 0.956 0.000 0.000 -0.000 3/25920 460.0 0.923 0.937 0.935 0.000 0.000 -0.000 3/25920 470.0 0.903 0.917 0.914 0.000 0.000 -0.000 3/25920 480.0 0.884 0.897 0.895 0.000 0.000 -0.000 3/25920 490.0 0.865 0.879 0.876 0.000 0.000 -0.000 3/25920 500.0 0.848 0.861 0.858 0.000 0.000 -0.000 3/25920 510.0 0.831 0.843 0.841 0.000 0.000 -0.000 3/25920 520.0 0.815 0.827 0.824 0.000 0.000 -0.000 3/25920 530.0 0.799 0.811 0.809 0.000 0.000 -0.000 3/25920 540.0 0.784 0.795 0.793 0.000 0.000 -0.000 3/25920 550.0 0.770 0.781 0.779 0.000 0.000 -0.000 3/25920 560.0 0.756 0.766 0.764 0.000 0.000 -0.000 3/25920 570.0 0.742 0.753 0.751 0.000 0.000 -0.000 3/25920 580.0 0.729 0.740 0.738 0.000 0.000 -0.000 3/25920 590.0 0.717 0.727 0.725 0.000 0.000 -0.000 3/25920 600.0 0.705 0.715 0.713 0.000 0.000 -0.000 3/25920 610.0 0.693 0.703 0.701 0.000 0.000 -0.000 3/25920 620.0 0.682 0.691 0.689 0.000 0.000 -0.000 3/25920 630.0 0.671 0.680 0.678 0.000 0.000 -0.000 3/25920 640.0 0.660 0.669 0.667 0.000 0.000 -0.000 3/25920 650.0 0.650 0.659 0.657 0.000 0.000 -0.000 3/25920 660.0 0.640 0.649 0.647 0.000 0.000 -0.000 3/25920 670.0 0.630 0.639 0.637 0.000 0.000 -0.000 3/25920 680.0 0.621 0.629 0.628 0.000 0.000 -0.000 3/25920 690.0 0.612 0.620 0.618 0.000 0.000 -0.000 3/25920 700.0 0.603 0.611 0.609 0.000 0.000 -0.000 3/25920 710.0 0.594 0.602 0.601 0.000 0.000 -0.000 3/25920 720.0 0.586 0.594 0.592 0.000 0.000 -0.000 3/25920 730.0 0.578 0.586 0.584 0.000 0.000 -0.000 3/25920 740.0 0.570 0.578 0.576 0.000 0.000 -0.000 3/25920 750.0 0.562 0.570 0.568 0.000 0.000 -0.000 3/25920 760.0 0.555 0.562 0.561 0.000 0.000 -0.000 3/25920 770.0 0.548 0.555 0.554 0.000 0.000 -0.000 3/25920 780.0 0.541 0.548 0.546 0.000 0.000 -0.000 3/25920 790.0 0.534 0.541 0.539 0.000 0.000 -0.000 3/25920 800.0 0.527 0.534 0.533 0.000 0.000 -0.000 3/25920 810.0 0.520 0.527 0.526 0.000 0.000 -0.000 3/25920 820.0 0.514 0.521 0.519 0.000 0.000 -0.000 3/25920 830.0 0.508 0.515 0.513 0.000 0.000 -0.000 3/25920 840.0 0.502 0.508 0.507 0.000 0.000 -0.000 3/25920 850.0 0.496 0.502 0.501 0.000 0.000 -0.000 3/25920 860.0 0.490 0.497 0.495 0.000 0.000 -0.000 3/25920 870.0 0.484 0.491 0.489 0.000 0.000 -0.000 3/25920 880.0 0.479 0.485 0.484 0.000 0.000 -0.000 3/25920 890.0 0.473 0.480 0.478 0.000 0.000 -0.000 3/25920 900.0 0.468 0.474 0.473 0.000 0.000 -0.000 3/25920 910.0 0.463 0.469 0.468 0.000 0.000 -0.000 3/25920 920.0 0.458 0.464 0.463 0.000 0.000 -0.000 3/25920 930.0 0.453 0.459 0.458 0.000 0.000 -0.000 3/25920 940.0 0.448 0.454 0.453 0.000 0.000 -0.000 3/25920 950.0 0.443 0.449 0.448 0.000 0.000 -0.000 3/25920 960.0 0.439 0.444 0.443 0.000 0.000 -0.000 3/25920 970.0 0.434 0.440 0.439 0.000 0.000 -0.000 3/25920 980.0 0.430 0.435 0.434 0.000 0.000 -0.000 3/25920 990.0 0.425 0.431 0.430 0.000 0.000 -0.000 3/25920 1000.0 0.421 0.427 0.425 0.000 0.000 -0.000 3/25920 Thermal conductivity related properties were written into "kappa-m953.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:38:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|