----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:07:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.774508590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.172347650000003 0.000000000000000 c 0.000000000000000 0.000000000000000 6.614021660000001 Atomic positions (fractional): *1 S 0.86569558782767 0.03269883727336 0.61912373540700 32.065 2 S 0.63430441217233 0.96730116272664 0.11912373540700 32.065 3 S 0.13430441217233 0.53269883727336 0.38087626459300 32.065 4 S 0.36569558782767 0.46730116272664 0.88087626459300 32.065 5 S 0.13430441217233 0.96730116272664 0.38087626459300 32.065 6 S 0.36569558782767 0.03269883727336 0.88087626459300 32.065 7 S 0.86569558782767 0.46730116272664 0.61912373540700 32.065 8 S 0.63430441217233 0.53269883727336 0.11912373540700 32.065 *9 S 0.14197169001796 0.25000000000000 0.92931260206022 32.065 10 S 0.35802830998204 0.75000000000000 0.42931260206022 32.065 11 S 0.85802830998204 0.75000000000000 0.07068739793978 32.065 12 S 0.64197169001796 0.25000000000000 0.57068739793978 32.065 *13 S 0.14473806037209 0.75000000000000 0.86597489042578 32.065 14 S 0.64473806037209 0.75000000000000 0.63402510957422 32.065 15 S 0.85526193962791 0.25000000000000 0.13402510957423 32.065 16 S 0.35526193962792 0.25000000000000 0.36597489042578 32.065 *17 K 0.53235568980040 0.25000000000000 0.01796085471554 39.098 18 K 0.96764431019960 0.75000000000000 0.51796085471554 39.098 19 K 0.46764431019960 0.75000000000000 0.98203914528446 39.098 20 K 0.03235568980040 0.25000000000000 0.48203914528446 39.098 *21 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 22 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 23 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 24 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 *25 Cd 0.74810428739968 0.09215169808311 0.33957819503379 112.411 26 Cd 0.75189571260032 0.90784830191689 0.83957819503379 112.411 27 Cd 0.25189571260032 0.59215169808311 0.66042180496621 112.411 28 Cd 0.24810428739968 0.40784830191689 0.16042180496621 112.411 29 Cd 0.25189571260032 0.90784830191689 0.66042180496621 112.411 30 Cd 0.24810428739968 0.09215169808311 0.16042180496621 112.411 31 Cd 0.74810428739968 0.40784830191689 0.33957819503379 112.411 32 Cd 0.75189571260032 0.59215169808311 0.83957819503379 112.411 *33 Cd 0.29697556737299 0.25000000000000 0.72055762645869 112.411 34 Cd 0.20302443262701 0.75000000000000 0.22055762645869 112.411 35 Cd 0.70302443262701 0.75000000000000 0.27944237354132 112.411 36 Cd 0.79697556737299 0.25000000000000 0.77944237354131 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.774508590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.172347650000003 0.000000000000000 c 0.000000000000000 0.000000000000000 6.614021660000001 Atomic positions (fractional): *1 S 0.86569558782767 0.03269883727336 0.61912373540700 32.065 > 1 2 S 0.63430441217233 0.96730116272664 0.11912373540700 32.065 > 2 3 S 0.13430441217233 0.53269883727336 0.38087626459300 32.065 > 3 4 S 0.36569558782767 0.46730116272664 0.88087626459300 32.065 > 4 5 S 0.13430441217233 0.96730116272664 0.38087626459300 32.065 > 5 6 S 0.36569558782767 0.03269883727336 0.88087626459300 32.065 > 6 7 S 0.86569558782767 0.46730116272664 0.61912373540700 32.065 > 7 8 S 0.63430441217233 0.53269883727336 0.11912373540700 32.065 > 8 *9 S 0.14197169001796 0.25000000000000 0.92931260206022 32.065 > 9 10 S 0.35802830998204 0.75000000000000 0.42931260206022 32.065 > 10 11 S 0.85802830998204 0.75000000000000 0.07068739793978 32.065 > 11 12 S 0.64197169001796 0.25000000000000 0.57068739793978 32.065 > 12 *13 S 0.14473806037209 0.75000000000000 0.86597489042578 32.065 > 13 14 S 0.64473806037209 0.75000000000000 0.63402510957422 32.065 > 14 15 S 0.85526193962791 0.25000000000000 0.13402510957423 32.065 > 15 16 S 0.35526193962792 0.25000000000000 0.36597489042578 32.065 > 16 *17 K 0.53235568980040 0.25000000000000 0.01796085471554 39.098 > 17 18 K 0.96764431019960 0.75000000000000 0.51796085471554 39.098 > 18 19 K 0.46764431019960 0.75000000000000 0.98203914528446 39.098 > 19 20 K 0.03235568980040 0.25000000000000 0.48203914528446 39.098 > 20 *21 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 21 22 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 22 23 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 23 24 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 24 *25 Cd 0.74810428739968 0.09215169808311 0.33957819503379 112.411 > 25 26 Cd 0.75189571260032 0.90784830191689 0.83957819503379 112.411 > 26 27 Cd 0.25189571260032 0.59215169808311 0.66042180496621 112.411 > 27 28 Cd 0.24810428739968 0.40784830191689 0.16042180496621 112.411 > 28 29 Cd 0.25189571260032 0.90784830191689 0.66042180496621 112.411 > 29 30 Cd 0.24810428739968 0.09215169808311 0.16042180496621 112.411 > 30 31 Cd 0.74810428739968 0.40784830191689 0.33957819503379 112.411 > 31 32 Cd 0.75189571260032 0.59215169808311 0.83957819503379 112.411 > 32 *33 Cd 0.29697556737299 0.25000000000000 0.72055762645869 112.411 > 33 34 Cd 0.20302443262701 0.75000000000000 0.22055762645869 112.411 > 34 35 Cd 0.70302443262701 0.75000000000000 0.27944237354132 112.411 > 35 36 Cd 0.79697556737299 0.25000000000000 0.77944237354131 112.411 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.774508590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.344695300000005 0.000000000000000 c 0.000000000000000 0.000000000000000 13.228043320000001 Atomic positions (fractional): *1 S 0.86569558782767 0.01634941863668 0.30956186770350 32.065 > 1 2 S 0.86569558782767 0.51634941863668 0.30956186770350 32.065 > 1 3 S 0.86569558782767 0.01634941863668 0.80956186770350 32.065 > 1 4 S 0.86569558782767 0.51634941863668 0.80956186770350 32.065 > 1 5 S 0.63430441217233 0.48365058136332 0.05956186770350 32.065 > 2 6 S 0.63430441217233 0.98365058136332 0.05956186770350 32.065 > 2 7 S 0.63430441217233 0.48365058136332 0.55956186770350 32.065 > 2 8 S 0.63430441217233 0.98365058136332 0.55956186770350 32.065 > 2 9 S 0.13430441217233 0.26634941863668 0.19043813229650 32.065 > 3 10 S 0.13430441217233 0.76634941863668 0.19043813229650 32.065 > 3 11 S 0.13430441217233 0.26634941863668 0.69043813229650 32.065 > 3 12 S 0.13430441217233 0.76634941863668 0.69043813229650 32.065 > 3 13 S 0.36569558782767 0.23365058136332 0.44043813229650 32.065 > 4 14 S 0.36569558782767 0.73365058136332 0.44043813229650 32.065 > 4 15 S 0.36569558782767 0.23365058136332 0.94043813229650 32.065 > 4 16 S 0.36569558782767 0.73365058136332 0.94043813229650 32.065 > 4 17 S 0.13430441217233 0.48365058136332 0.19043813229650 32.065 > 5 18 S 0.13430441217233 0.98365058136332 0.19043813229650 32.065 > 5 19 S 0.13430441217233 0.48365058136332 0.69043813229650 32.065 > 5 20 S 0.13430441217233 0.98365058136332 0.69043813229650 32.065 > 5 21 S 0.36569558782767 0.01634941863668 0.44043813229650 32.065 > 6 22 S 0.36569558782767 0.51634941863668 0.44043813229650 32.065 > 6 23 S 0.36569558782767 0.01634941863668 0.94043813229650 32.065 > 6 24 S 0.36569558782767 0.51634941863668 0.94043813229650 32.065 > 6 25 S 0.86569558782767 0.23365058136332 0.30956186770350 32.065 > 7 26 S 0.86569558782767 0.73365058136332 0.30956186770350 32.065 > 7 27 S 0.86569558782767 0.23365058136332 0.80956186770350 32.065 > 7 28 S 0.86569558782767 0.73365058136332 0.80956186770350 32.065 > 7 29 S 0.63430441217233 0.26634941863668 0.05956186770350 32.065 > 8 30 S 0.63430441217233 0.76634941863668 0.05956186770350 32.065 > 8 31 S 0.63430441217233 0.26634941863668 0.55956186770350 32.065 > 8 32 S 0.63430441217233 0.76634941863668 0.55956186770350 32.065 > 8 *33 S 0.14197169001796 0.12500000000000 0.46465630103011 32.065 > 9 34 S 0.14197169001796 0.62500000000000 0.46465630103011 32.065 > 9 35 S 0.14197169001796 0.12500000000000 0.96465630103011 32.065 > 9 36 S 0.14197169001796 0.62500000000000 0.96465630103011 32.065 > 9 37 S 0.35802830998204 0.37500000000000 0.21465630103011 32.065 > 10 38 S 0.35802830998204 0.87500000000000 0.21465630103011 32.065 > 10 39 S 0.35802830998204 0.37500000000000 0.71465630103011 32.065 > 10 40 S 0.35802830998204 0.87500000000000 0.71465630103011 32.065 > 10 41 S 0.85802830998204 0.37500000000000 0.03534369896989 32.065 > 11 42 S 0.85802830998204 0.87500000000000 0.03534369896989 32.065 > 11 43 S 0.85802830998204 0.37500000000000 0.53534369896989 32.065 > 11 44 S 0.85802830998204 0.87500000000000 0.53534369896989 32.065 > 11 45 S 0.64197169001796 0.12500000000000 0.28534369896989 32.065 > 12 46 S 0.64197169001796 0.62500000000000 0.28534369896989 32.065 > 12 47 S 0.64197169001796 0.12500000000000 0.78534369896989 32.065 > 12 48 S 0.64197169001796 0.62500000000000 0.78534369896989 32.065 > 12 *49 S 0.14473806037209 0.37500000000000 0.43298744521289 32.065 > 13 50 S 0.14473806037209 0.87500000000000 0.43298744521289 32.065 > 13 51 S 0.14473806037209 0.37500000000000 0.93298744521289 32.065 > 13 52 S 0.14473806037209 0.87500000000000 0.93298744521289 32.065 > 13 53 S 0.64473806037209 0.37500000000000 0.31701255478711 32.065 > 14 54 S 0.64473806037209 0.87500000000000 0.31701255478711 32.065 > 14 55 S 0.64473806037209 0.37500000000000 0.81701255478711 32.065 > 14 56 S 0.64473806037209 0.87500000000000 0.81701255478711 32.065 > 14 57 S 0.85526193962791 0.12500000000000 0.06701255478711 32.065 > 15 58 S 0.85526193962791 0.62500000000000 0.06701255478711 32.065 > 15 59 S 0.85526193962791 0.12500000000000 0.56701255478711 32.065 > 15 60 S 0.85526193962791 0.62500000000000 0.56701255478711 32.065 > 15 61 S 0.35526193962792 0.12500000000000 0.18298744521289 32.065 > 16 62 S 0.35526193962792 0.62500000000000 0.18298744521289 32.065 > 16 63 S 0.35526193962792 0.12500000000000 0.68298744521289 32.065 > 16 64 S 0.35526193962792 0.62500000000000 0.68298744521289 32.065 > 16 *65 K 0.53235568980040 0.12500000000000 0.00898042735777 39.098 > 17 66 K 0.53235568980040 0.62500000000000 0.00898042735777 39.098 > 17 67 K 0.53235568980040 0.12500000000000 0.50898042735777 39.098 > 17 68 K 0.53235568980040 0.62500000000000 0.50898042735777 39.098 > 17 69 K 0.96764431019960 0.37500000000000 0.25898042735777 39.098 > 18 70 K 0.96764431019960 0.87500000000000 0.25898042735777 39.098 > 18 71 K 0.96764431019960 0.37500000000000 0.75898042735777 39.098 > 18 72 K 0.96764431019960 0.87500000000000 0.75898042735777 39.098 > 18 73 K 0.46764431019960 0.37500000000000 0.49101957264223 39.098 > 19 74 K 0.46764431019960 0.87500000000000 0.49101957264223 39.098 > 19 75 K 0.46764431019960 0.37500000000000 0.99101957264223 39.098 > 19 76 K 0.46764431019960 0.87500000000000 0.99101957264223 39.098 > 19 77 K 0.03235568980040 0.12500000000000 0.24101957264223 39.098 > 20 78 K 0.03235568980040 0.62500000000000 0.24101957264223 39.098 > 20 79 K 0.03235568980040 0.12500000000000 0.74101957264223 39.098 > 20 80 K 0.03235568980040 0.62500000000000 0.74101957264223 39.098 > 20 *81 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 21 82 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 21 83 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 21 84 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 21 85 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 22 86 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 22 87 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 22 88 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 22 89 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 23 90 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 23 91 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 23 92 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 23 93 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 24 94 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 24 95 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 24 96 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 24 *97 Cd 0.74810428739968 0.04607584904155 0.16978909751690 112.411 > 25 98 Cd 0.74810428739968 0.54607584904155 0.16978909751690 112.411 > 25 99 Cd 0.74810428739968 0.04607584904155 0.66978909751690 112.411 > 25 100 Cd 0.74810428739968 0.54607584904155 0.66978909751690 112.411 > 25 101 Cd 0.75189571260032 0.45392415095845 0.41978909751690 112.411 > 26 102 Cd 0.75189571260032 0.95392415095845 0.41978909751690 112.411 > 26 103 Cd 0.75189571260032 0.45392415095845 0.91978909751690 112.411 > 26 104 Cd 0.75189571260032 0.95392415095845 0.91978909751690 112.411 > 26 105 Cd 0.25189571260032 0.29607584904155 0.33021090248310 112.411 > 27 106 Cd 0.25189571260032 0.79607584904155 0.33021090248310 112.411 > 27 107 Cd 0.25189571260032 0.29607584904155 0.83021090248310 112.411 > 27 108 Cd 0.25189571260032 0.79607584904155 0.83021090248310 112.411 > 27 109 Cd 0.24810428739968 0.20392415095845 0.08021090248310 112.411 > 28 110 Cd 0.24810428739968 0.70392415095845 0.08021090248310 112.411 > 28 111 Cd 0.24810428739968 0.20392415095845 0.58021090248310 112.411 > 28 112 Cd 0.24810428739968 0.70392415095845 0.58021090248310 112.411 > 28 113 Cd 0.25189571260032 0.45392415095845 0.33021090248310 112.411 > 29 114 Cd 0.25189571260032 0.95392415095845 0.33021090248310 112.411 > 29 115 Cd 0.25189571260032 0.45392415095845 0.83021090248310 112.411 > 29 116 Cd 0.25189571260032 0.95392415095845 0.83021090248310 112.411 > 29 117 Cd 0.24810428739968 0.04607584904155 0.08021090248310 112.411 > 30 118 Cd 0.24810428739968 0.54607584904155 0.08021090248310 112.411 > 30 119 Cd 0.24810428739968 0.04607584904155 0.58021090248310 112.411 > 30 120 Cd 0.24810428739968 0.54607584904155 0.58021090248310 112.411 > 30 121 Cd 0.74810428739968 0.20392415095845 0.16978909751690 112.411 > 31 122 Cd 0.74810428739968 0.70392415095845 0.16978909751690 112.411 > 31 123 Cd 0.74810428739968 0.20392415095845 0.66978909751690 112.411 > 31 124 Cd 0.74810428739968 0.70392415095845 0.66978909751690 112.411 > 31 125 Cd 0.75189571260032 0.29607584904155 0.41978909751690 112.411 > 32 126 Cd 0.75189571260032 0.79607584904155 0.41978909751690 112.411 > 32 127 Cd 0.75189571260032 0.29607584904155 0.91978909751690 112.411 > 32 128 Cd 0.75189571260032 0.79607584904155 0.91978909751690 112.411 > 32 *129 Cd 0.29697556737299 0.12500000000000 0.36027881322934 112.411 > 33 130 Cd 0.29697556737299 0.62500000000000 0.36027881322934 112.411 > 33 131 Cd 0.29697556737299 0.12500000000000 0.86027881322934 112.411 > 33 132 Cd 0.29697556737299 0.62500000000000 0.86027881322934 112.411 > 33 133 Cd 0.20302443262701 0.37500000000000 0.11027881322934 112.411 > 34 134 Cd 0.20302443262701 0.87500000000000 0.11027881322934 112.411 > 34 135 Cd 0.20302443262701 0.37500000000000 0.61027881322934 112.411 > 34 136 Cd 0.20302443262701 0.87500000000000 0.61027881322934 112.411 > 34 137 Cd 0.70302443262701 0.37500000000000 0.13972118677066 112.411 > 35 138 Cd 0.70302443262701 0.87500000000000 0.13972118677066 112.411 > 35 139 Cd 0.70302443262701 0.37500000000000 0.63972118677066 112.411 > 35 140 Cd 0.70302443262701 0.87500000000000 0.63972118677066 112.411 > 35 141 Cd 0.79697556737299 0.12500000000000 0.38972118677066 112.411 > 36 142 Cd 0.79697556737299 0.62500000000000 0.38972118677066 112.411 > 36 143 Cd 0.79697556737299 0.12500000000000 0.88972118677066 112.411 > 36 144 Cd 0.79697556737299 0.62500000000000 0.88972118677066 112.411 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5467663 0.0000000 0.0000000 0.0000000 5.2069915 0.0000000 0.0000000 0.0000000 5.6090509 -------------------------- Born effective charges -------------------------- 1 S -1.6029652 0.1139708 -0.0168790 0.0424520 -2.3456233 0.3151870 -0.0713813 0.0882326 -2.1759773 2 S -1.6029652 0.1139708 0.0168790 0.0424520 -2.3456233 -0.3151870 0.0713813 -0.0882326 -2.1759773 3 S -1.6029652 -0.1139708 -0.0168790 -0.0424520 -2.3456233 -0.3151870 -0.0713813 -0.0882326 -2.1759773 4 S -1.6029652 -0.1139708 0.0168790 -0.0424520 -2.3456233 0.3151870 0.0713813 0.0882326 -2.1759773 5 S -1.6029652 0.1139708 -0.0168790 0.0424520 -2.3456233 0.3151870 -0.0713813 0.0882326 -2.1759773 6 S -1.6029652 0.1139708 0.0168790 0.0424520 -2.3456233 -0.3151870 0.0713813 -0.0882326 -2.1759773 7 S -1.6029652 -0.1139708 -0.0168790 -0.0424520 -2.3456233 -0.3151870 -0.0713813 -0.0882326 -2.1759773 8 S -1.6029652 -0.1139708 0.0168790 -0.0424520 -2.3456233 0.3151870 0.0713813 0.0882326 -2.1759773 9 S -1.9837530 0.0000000 -0.0789819 0.0000000 -2.1287395 0.0000000 -0.1315498 0.0000000 -2.1630338 10 S -1.9837530 0.0000000 0.0789819 0.0000000 -2.1287395 0.0000000 0.1315498 0.0000000 -2.1630338 11 S -1.9837530 0.0000000 -0.0789819 0.0000000 -2.1287395 0.0000000 -0.1315498 0.0000000 -2.1630338 12 S -1.9837530 0.0000000 0.0789819 0.0000000 -2.1287395 0.0000000 0.1315498 0.0000000 -2.1630338 13 S -1.5045787 0.0000000 0.2194752 0.0000000 -2.0081515 0.0000000 0.1775420 0.0000000 -2.6314976 14 S -1.5045787 0.0000000 -0.2194752 0.0000000 -2.0081515 0.0000000 -0.1775420 0.0000000 -2.6314976 15 S -1.5045787 0.0000000 0.2194752 0.0000000 -2.0081515 0.0000000 0.1775420 0.0000000 -2.6314976 16 S -1.5045787 0.0000000 -0.2194752 0.0000000 -2.0081515 0.0000000 -0.1775420 0.0000000 -2.6314976 17 K 1.6299029 0.0000000 0.0081037 0.0000000 1.2332627 0.0000000 0.0252134 0.0000000 1.1984646 18 K 1.6299029 0.0000000 -0.0081037 0.0000000 1.2332627 0.0000000 -0.0252134 0.0000000 1.1984646 19 K 1.6299029 0.0000000 0.0081037 0.0000000 1.2332627 0.0000000 0.0252134 0.0000000 1.1984646 20 K 1.6299029 0.0000000 -0.0081037 0.0000000 1.2332627 0.0000000 -0.0252134 0.0000000 1.1984646 21 K 1.6530931 0.0100167 0.1206450 -0.0596365 1.1997184 -0.0209912 0.0746969 0.0723583 1.0647670 22 K 1.6530931 -0.0100167 -0.1206450 0.0596365 1.1997184 -0.0209912 -0.0746969 0.0723583 1.0647670 23 K 1.6530931 -0.0100167 0.1206450 0.0596365 1.1997184 0.0209912 0.0746969 -0.0723583 1.0647670 24 K 1.6530931 0.0100167 -0.1206450 -0.0596365 1.1997184 0.0209912 -0.0746969 -0.0723583 1.0647670 25 Cd 1.1797985 0.1693020 0.0924475 0.3065422 2.1131609 0.2508911 0.2167035 0.0068941 2.2553756 26 Cd 1.1797985 0.1693020 -0.0924475 0.3065422 2.1131609 -0.2508911 -0.2167035 -0.0068941 2.2553756 27 Cd 1.1797985 -0.1693020 0.0924475 -0.3065422 2.1131609 -0.2508911 0.2167035 -0.0068941 2.2553756 28 Cd 1.1797985 -0.1693020 -0.0924475 -0.3065422 2.1131609 0.2508911 -0.2167035 0.0068941 2.2553756 29 Cd 1.1797985 0.1693020 0.0924475 0.3065422 2.1131609 0.2508911 0.2167035 0.0068941 2.2553756 30 Cd 1.1797985 0.1693020 -0.0924475 0.3065422 2.1131609 -0.2508911 -0.2167035 -0.0068941 2.2553756 31 Cd 1.1797985 -0.1693020 0.0924475 -0.3065422 2.1131609 -0.2508911 0.2167035 -0.0068941 2.2553756 32 Cd 1.1797985 -0.1693020 -0.0924475 -0.3065422 2.1131609 0.2508911 -0.2167035 0.0068941 2.2553756 33 Cd 1.0516692 0.0000000 -0.2081442 0.0000000 2.1688347 0.0000000 -0.6023562 0.0000000 2.3725031 34 Cd 1.0516692 0.0000000 0.2081442 0.0000000 2.1688347 0.0000000 0.6023562 0.0000000 2.3725031 35 Cd 1.0516692 0.0000000 -0.2081442 0.0000000 2.1688347 0.0000000 -0.6023562 0.0000000 2.3725031 36 Cd 1.0516692 0.0000000 0.2081442 0.0000000 2.1688347 0.0000000 0.6023562 0.0000000 2.3725031 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3092 Number of blocks in projector: 3092 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: 714 Use submatrix version of eigh solver. (1) Block: 500 / 714 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 714 / 714 (1) 202 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 244 eigenvectors found. (2) Block: 586 / 586 (2) 82 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 246 eigenvectors found. (2) Block: 586 / 586 (2) 82 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 402 Use standard eigh solver. Tree of FC basis block matrices: - (3092, 3045), data: False |-- (402, 395), data: True |-- (402, 395), data: True |-- (402, 395), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 8), data: (586, 14) @ (14, 8) |-- (86, 82), data: True |-- (250, 246), data: True |-- (250, 244), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 10), data: (586, 16) @ (16, 10) |-- (86, 82), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (714, 700), data: False |-- (714, 12), data: (714, 26) @ (26, 12) |-- (214, 202), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 0.961 Solver_block: 200 / 560 - Time: 0.899 Solver_block: 300 / 560 - Time: 0.906 Solver_block: 400 / 560 - Time: 0.913 Solver_block: 500 / 560 - Time: 0.898 Solver_block: 560 / 560 - Time: 0.583 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.281 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3092 Number of blocks in projector: 3092 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: 714 Use submatrix version of eigh solver. (1) Block: 500 / 714 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 714 / 714 (1) 202 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 244 eigenvectors found. (2) Block: 586 / 586 (2) 82 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 246 eigenvectors found. (2) Block: 586 / 586 (2) 82 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 402 Use standard eigh solver. Tree of FC basis block matrices: - (3092, 3045), data: False |-- (402, 395), data: True |-- (402, 395), data: True |-- (402, 395), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 8), data: (586, 14) @ (14, 8) |-- (86, 82), data: True |-- (250, 246), data: True |-- (250, 244), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 10), data: (586, 16) @ (16, 10) |-- (86, 82), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (714, 700), data: False |-- (714, 12), data: (714, 26) @ (26, 12) |-- (214, 202), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:08:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:08:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.774508590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.172347650000003 0.000000000000000 c 0.000000000000000 0.000000000000000 6.614021660000001 Atomic positions (fractional): 1 S 0.86569558782767 0.03269883727336 0.61912373540700 32.065 2 S 0.63430441217233 0.96730116272664 0.11912373540700 32.065 3 S 0.13430441217233 0.53269883727336 0.38087626459300 32.065 4 S 0.36569558782767 0.46730116272664 0.88087626459300 32.065 5 S 0.13430441217233 0.96730116272664 0.38087626459300 32.065 6 S 0.36569558782767 0.03269883727336 0.88087626459300 32.065 7 S 0.86569558782767 0.46730116272664 0.61912373540700 32.065 8 S 0.63430441217233 0.53269883727336 0.11912373540700 32.065 9 S 0.14197169001796 0.25000000000000 0.92931260206022 32.065 10 S 0.35802830998204 0.75000000000000 0.42931260206022 32.065 11 S 0.85802830998204 0.75000000000000 0.07068739793978 32.065 12 S 0.64197169001796 0.25000000000000 0.57068739793978 32.065 13 S 0.14473806037209 0.75000000000000 0.86597489042578 32.065 14 S 0.64473806037209 0.75000000000000 0.63402510957422 32.065 15 S 0.85526193962791 0.25000000000000 0.13402510957423 32.065 16 S 0.35526193962792 0.25000000000000 0.36597489042578 32.065 17 K 0.53235568980040 0.25000000000000 0.01796085471554 39.098 18 K 0.96764431019960 0.75000000000000 0.51796085471554 39.098 19 K 0.46764431019960 0.75000000000000 0.98203914528446 39.098 20 K 0.03235568980040 0.25000000000000 0.48203914528446 39.098 21 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 22 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 23 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 24 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 25 Cd 0.74810428739968 0.09215169808311 0.33957819503379 112.411 26 Cd 0.75189571260032 0.90784830191689 0.83957819503379 112.411 27 Cd 0.25189571260032 0.59215169808311 0.66042180496621 112.411 28 Cd 0.24810428739968 0.40784830191689 0.16042180496621 112.411 29 Cd 0.25189571260032 0.90784830191689 0.66042180496621 112.411 30 Cd 0.24810428739968 0.09215169808311 0.16042180496621 112.411 31 Cd 0.74810428739968 0.40784830191689 0.33957819503379 112.411 32 Cd 0.75189571260032 0.59215169808311 0.83957819503379 112.411 33 Cd 0.29697556737299 0.25000000000000 0.72055762645869 112.411 34 Cd 0.20302443262701 0.75000000000000 0.22055762645869 112.411 35 Cd 0.70302443262701 0.75000000000000 0.27944237354132 112.411 36 Cd 0.79697556737299 0.25000000000000 0.77944237354131 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.774508590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.344695300000005 0.000000000000000 c 0.000000000000000 0.000000000000000 13.228043320000001 Atomic positions (fractional): 1 S 0.86569558782767 0.01634941863668 0.30956186770350 32.065 > 1 2 S 0.86569558782767 0.51634941863668 0.30956186770350 32.065 > 1 3 S 0.86569558782767 0.01634941863668 0.80956186770350 32.065 > 1 4 S 0.86569558782767 0.51634941863668 0.80956186770350 32.065 > 1 5 S 0.63430441217233 0.48365058136332 0.05956186770350 32.065 > 5 6 S 0.63430441217233 0.98365058136332 0.05956186770350 32.065 > 5 7 S 0.63430441217233 0.48365058136332 0.55956186770350 32.065 > 5 8 S 0.63430441217233 0.98365058136332 0.55956186770350 32.065 > 5 9 S 0.13430441217233 0.26634941863668 0.19043813229650 32.065 > 9 10 S 0.13430441217233 0.76634941863668 0.19043813229650 32.065 > 9 11 S 0.13430441217233 0.26634941863668 0.69043813229650 32.065 > 9 12 S 0.13430441217233 0.76634941863668 0.69043813229650 32.065 > 9 13 S 0.36569558782767 0.23365058136332 0.44043813229650 32.065 > 13 14 S 0.36569558782767 0.73365058136332 0.44043813229650 32.065 > 13 15 S 0.36569558782767 0.23365058136332 0.94043813229650 32.065 > 13 16 S 0.36569558782767 0.73365058136332 0.94043813229650 32.065 > 13 17 S 0.13430441217233 0.48365058136332 0.19043813229650 32.065 > 17 18 S 0.13430441217233 0.98365058136332 0.19043813229650 32.065 > 17 19 S 0.13430441217233 0.48365058136332 0.69043813229650 32.065 > 17 20 S 0.13430441217233 0.98365058136332 0.69043813229650 32.065 > 17 21 S 0.36569558782767 0.01634941863668 0.44043813229650 32.065 > 21 22 S 0.36569558782767 0.51634941863668 0.44043813229650 32.065 > 21 23 S 0.36569558782767 0.01634941863668 0.94043813229650 32.065 > 21 24 S 0.36569558782767 0.51634941863668 0.94043813229650 32.065 > 21 25 S 0.86569558782767 0.23365058136332 0.30956186770350 32.065 > 25 26 S 0.86569558782767 0.73365058136332 0.30956186770350 32.065 > 25 27 S 0.86569558782767 0.23365058136332 0.80956186770350 32.065 > 25 28 S 0.86569558782767 0.73365058136332 0.80956186770350 32.065 > 25 29 S 0.63430441217233 0.26634941863668 0.05956186770350 32.065 > 29 30 S 0.63430441217233 0.76634941863668 0.05956186770350 32.065 > 29 31 S 0.63430441217233 0.26634941863668 0.55956186770350 32.065 > 29 32 S 0.63430441217233 0.76634941863668 0.55956186770350 32.065 > 29 33 S 0.14197169001796 0.12500000000000 0.46465630103011 32.065 > 33 34 S 0.14197169001796 0.62500000000000 0.46465630103011 32.065 > 33 35 S 0.14197169001796 0.12500000000000 0.96465630103011 32.065 > 33 36 S 0.14197169001796 0.62500000000000 0.96465630103011 32.065 > 33 37 S 0.35802830998204 0.37500000000000 0.21465630103011 32.065 > 37 38 S 0.35802830998204 0.87500000000000 0.21465630103011 32.065 > 37 39 S 0.35802830998204 0.37500000000000 0.71465630103011 32.065 > 37 40 S 0.35802830998204 0.87500000000000 0.71465630103011 32.065 > 37 41 S 0.85802830998204 0.37500000000000 0.03534369896989 32.065 > 41 42 S 0.85802830998204 0.87500000000000 0.03534369896989 32.065 > 41 43 S 0.85802830998204 0.37500000000000 0.53534369896989 32.065 > 41 44 S 0.85802830998204 0.87500000000000 0.53534369896989 32.065 > 41 45 S 0.64197169001796 0.12500000000000 0.28534369896989 32.065 > 45 46 S 0.64197169001796 0.62500000000000 0.28534369896989 32.065 > 45 47 S 0.64197169001796 0.12500000000000 0.78534369896989 32.065 > 45 48 S 0.64197169001796 0.62500000000000 0.78534369896989 32.065 > 45 49 S 0.14473806037209 0.37500000000000 0.43298744521289 32.065 > 49 50 S 0.14473806037209 0.87500000000000 0.43298744521289 32.065 > 49 51 S 0.14473806037209 0.37500000000000 0.93298744521289 32.065 > 49 52 S 0.14473806037209 0.87500000000000 0.93298744521289 32.065 > 49 53 S 0.64473806037209 0.37500000000000 0.31701255478711 32.065 > 53 54 S 0.64473806037209 0.87500000000000 0.31701255478711 32.065 > 53 55 S 0.64473806037209 0.37500000000000 0.81701255478711 32.065 > 53 56 S 0.64473806037209 0.87500000000000 0.81701255478711 32.065 > 53 57 S 0.85526193962791 0.12500000000000 0.06701255478711 32.065 > 57 58 S 0.85526193962791 0.62500000000000 0.06701255478711 32.065 > 57 59 S 0.85526193962791 0.12500000000000 0.56701255478711 32.065 > 57 60 S 0.85526193962791 0.62500000000000 0.56701255478711 32.065 > 57 61 S 0.35526193962792 0.12500000000000 0.18298744521289 32.065 > 61 62 S 0.35526193962792 0.62500000000000 0.18298744521289 32.065 > 61 63 S 0.35526193962792 0.12500000000000 0.68298744521289 32.065 > 61 64 S 0.35526193962792 0.62500000000000 0.68298744521289 32.065 > 61 65 K 0.53235568980040 0.12500000000000 0.00898042735777 39.098 > 65 66 K 0.53235568980040 0.62500000000000 0.00898042735777 39.098 > 65 67 K 0.53235568980040 0.12500000000000 0.50898042735777 39.098 > 65 68 K 0.53235568980040 0.62500000000000 0.50898042735777 39.098 > 65 69 K 0.96764431019960 0.37500000000000 0.25898042735777 39.098 > 69 70 K 0.96764431019960 0.87500000000000 0.25898042735777 39.098 > 69 71 K 0.96764431019960 0.37500000000000 0.75898042735777 39.098 > 69 72 K 0.96764431019960 0.87500000000000 0.75898042735777 39.098 > 69 73 K 0.46764431019960 0.37500000000000 0.49101957264223 39.098 > 73 74 K 0.46764431019960 0.87500000000000 0.49101957264223 39.098 > 73 75 K 0.46764431019960 0.37500000000000 0.99101957264223 39.098 > 73 76 K 0.46764431019960 0.87500000000000 0.99101957264223 39.098 > 73 77 K 0.03235568980040 0.12500000000000 0.24101957264223 39.098 > 77 78 K 0.03235568980040 0.62500000000000 0.24101957264223 39.098 > 77 79 K 0.03235568980040 0.12500000000000 0.74101957264223 39.098 > 77 80 K 0.03235568980040 0.62500000000000 0.74101957264223 39.098 > 77 81 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 81 82 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 81 83 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 81 84 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 81 85 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 85 86 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 85 87 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 85 88 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 85 89 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 89 90 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 89 91 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 89 92 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 89 93 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 93 94 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 93 95 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 93 96 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 93 97 Cd 0.74810428739968 0.04607584904155 0.16978909751690 112.411 > 97 98 Cd 0.74810428739968 0.54607584904155 0.16978909751690 112.411 > 97 99 Cd 0.74810428739968 0.04607584904155 0.66978909751690 112.411 > 97 100 Cd 0.74810428739968 0.54607584904155 0.66978909751690 112.411 > 97 101 Cd 0.75189571260032 0.45392415095845 0.41978909751690 112.411 > 101 102 Cd 0.75189571260032 0.95392415095845 0.41978909751690 112.411 > 101 103 Cd 0.75189571260032 0.45392415095845 0.91978909751690 112.411 > 101 104 Cd 0.75189571260032 0.95392415095845 0.91978909751690 112.411 > 101 105 Cd 0.25189571260032 0.29607584904155 0.33021090248310 112.411 > 105 106 Cd 0.25189571260032 0.79607584904155 0.33021090248310 112.411 > 105 107 Cd 0.25189571260032 0.29607584904155 0.83021090248310 112.411 > 105 108 Cd 0.25189571260032 0.79607584904155 0.83021090248310 112.411 > 105 109 Cd 0.24810428739968 0.20392415095845 0.08021090248310 112.411 > 109 110 Cd 0.24810428739968 0.70392415095845 0.08021090248310 112.411 > 109 111 Cd 0.24810428739968 0.20392415095845 0.58021090248310 112.411 > 109 112 Cd 0.24810428739968 0.70392415095845 0.58021090248310 112.411 > 109 113 Cd 0.25189571260032 0.45392415095845 0.33021090248310 112.411 > 113 114 Cd 0.25189571260032 0.95392415095845 0.33021090248310 112.411 > 113 115 Cd 0.25189571260032 0.45392415095845 0.83021090248310 112.411 > 113 116 Cd 0.25189571260032 0.95392415095845 0.83021090248310 112.411 > 113 117 Cd 0.24810428739968 0.04607584904155 0.08021090248310 112.411 > 117 118 Cd 0.24810428739968 0.54607584904155 0.08021090248310 112.411 > 117 119 Cd 0.24810428739968 0.04607584904155 0.58021090248310 112.411 > 117 120 Cd 0.24810428739968 0.54607584904155 0.58021090248310 112.411 > 117 121 Cd 0.74810428739968 0.20392415095845 0.16978909751690 112.411 > 121 122 Cd 0.74810428739968 0.70392415095845 0.16978909751690 112.411 > 121 123 Cd 0.74810428739968 0.20392415095845 0.66978909751690 112.411 > 121 124 Cd 0.74810428739968 0.70392415095845 0.66978909751690 112.411 > 121 125 Cd 0.75189571260032 0.29607584904155 0.41978909751690 112.411 > 125 126 Cd 0.75189571260032 0.79607584904155 0.41978909751690 112.411 > 125 127 Cd 0.75189571260032 0.29607584904155 0.91978909751690 112.411 > 125 128 Cd 0.75189571260032 0.79607584904155 0.91978909751690 112.411 > 125 129 Cd 0.29697556737299 0.12500000000000 0.36027881322934 112.411 > 129 130 Cd 0.29697556737299 0.62500000000000 0.36027881322934 112.411 > 129 131 Cd 0.29697556737299 0.12500000000000 0.86027881322934 112.411 > 129 132 Cd 0.29697556737299 0.62500000000000 0.86027881322934 112.411 > 129 133 Cd 0.20302443262701 0.37500000000000 0.11027881322934 112.411 > 133 134 Cd 0.20302443262701 0.87500000000000 0.11027881322934 112.411 > 133 135 Cd 0.20302443262701 0.37500000000000 0.61027881322934 112.411 > 133 136 Cd 0.20302443262701 0.87500000000000 0.61027881322934 112.411 > 133 137 Cd 0.70302443262701 0.37500000000000 0.13972118677066 112.411 > 137 138 Cd 0.70302443262701 0.87500000000000 0.13972118677066 112.411 > 137 139 Cd 0.70302443262701 0.37500000000000 0.63972118677066 112.411 > 137 140 Cd 0.70302443262701 0.87500000000000 0.63972118677066 112.411 > 137 141 Cd 0.79697556737299 0.12500000000000 0.38972118677066 112.411 > 141 142 Cd 0.79697556737299 0.62500000000000 0.38972118677066 112.411 > 141 143 Cd 0.79697556737299 0.12500000000000 0.88972118677066 112.411 > 141 144 Cd 0.79697556737299 0.62500000000000 0.88972118677066 112.411 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5467663 0.0000000 0.0000000 0.0000000 5.2069915 0.0000000 0.0000000 0.0000000 5.6090509 -------------------------- Born effective charges -------------------------- 1 S -1.6029652 0.1139708 -0.0168790 0.0424520 -2.3456233 0.3151870 -0.0713813 0.0882326 -2.1759773 2 S -1.6029652 0.1139708 0.0168790 0.0424520 -2.3456233 -0.3151870 0.0713813 -0.0882326 -2.1759773 3 S -1.6029652 -0.1139708 -0.0168790 -0.0424520 -2.3456233 -0.3151870 -0.0713813 -0.0882326 -2.1759773 4 S -1.6029652 -0.1139708 0.0168790 -0.0424520 -2.3456233 0.3151870 0.0713813 0.0882326 -2.1759773 5 S -1.6029652 0.1139708 -0.0168790 0.0424520 -2.3456233 0.3151870 -0.0713813 0.0882326 -2.1759773 6 S -1.6029652 0.1139708 0.0168790 0.0424520 -2.3456233 -0.3151870 0.0713813 -0.0882326 -2.1759773 7 S -1.6029652 -0.1139708 -0.0168790 -0.0424520 -2.3456233 -0.3151870 -0.0713813 -0.0882326 -2.1759773 8 S -1.6029652 -0.1139708 0.0168790 -0.0424520 -2.3456233 0.3151870 0.0713813 0.0882326 -2.1759773 9 S -1.9837530 0.0000000 -0.0789819 0.0000000 -2.1287395 0.0000000 -0.1315498 0.0000000 -2.1630338 10 S -1.9837530 0.0000000 0.0789819 0.0000000 -2.1287395 0.0000000 0.1315498 0.0000000 -2.1630338 11 S -1.9837530 0.0000000 -0.0789819 0.0000000 -2.1287395 0.0000000 -0.1315498 0.0000000 -2.1630338 12 S -1.9837530 0.0000000 0.0789819 0.0000000 -2.1287395 0.0000000 0.1315498 0.0000000 -2.1630338 13 S -1.5045787 0.0000000 0.2194752 0.0000000 -2.0081515 0.0000000 0.1775420 0.0000000 -2.6314976 14 S -1.5045787 0.0000000 -0.2194752 0.0000000 -2.0081515 0.0000000 -0.1775420 0.0000000 -2.6314976 15 S -1.5045787 0.0000000 0.2194752 0.0000000 -2.0081515 0.0000000 0.1775420 0.0000000 -2.6314976 16 S -1.5045787 0.0000000 -0.2194752 0.0000000 -2.0081515 0.0000000 -0.1775420 0.0000000 -2.6314976 17 K 1.6299029 0.0000000 0.0081037 0.0000000 1.2332627 0.0000000 0.0252134 0.0000000 1.1984646 18 K 1.6299029 0.0000000 -0.0081037 0.0000000 1.2332627 0.0000000 -0.0252134 0.0000000 1.1984646 19 K 1.6299029 0.0000000 0.0081037 0.0000000 1.2332627 0.0000000 0.0252134 0.0000000 1.1984646 20 K 1.6299029 0.0000000 -0.0081037 0.0000000 1.2332627 0.0000000 -0.0252134 0.0000000 1.1984646 21 K 1.6530931 0.0100167 0.1206450 -0.0596365 1.1997184 -0.0209912 0.0746969 0.0723583 1.0647670 22 K 1.6530931 -0.0100167 -0.1206450 0.0596365 1.1997184 -0.0209912 -0.0746969 0.0723583 1.0647670 23 K 1.6530931 -0.0100167 0.1206450 0.0596365 1.1997184 0.0209912 0.0746969 -0.0723583 1.0647670 24 K 1.6530931 0.0100167 -0.1206450 -0.0596365 1.1997184 0.0209912 -0.0746969 -0.0723583 1.0647670 25 Cd 1.1797985 0.1693020 0.0924475 0.3065422 2.1131609 0.2508911 0.2167035 0.0068941 2.2553756 26 Cd 1.1797985 0.1693020 -0.0924475 0.3065422 2.1131609 -0.2508911 -0.2167035 -0.0068941 2.2553756 27 Cd 1.1797985 -0.1693020 0.0924475 -0.3065422 2.1131609 -0.2508911 0.2167035 -0.0068941 2.2553756 28 Cd 1.1797985 -0.1693020 -0.0924475 -0.3065422 2.1131609 0.2508911 -0.2167035 0.0068941 2.2553756 29 Cd 1.1797985 0.1693020 0.0924475 0.3065422 2.1131609 0.2508911 0.2167035 0.0068941 2.2553756 30 Cd 1.1797985 0.1693020 -0.0924475 0.3065422 2.1131609 -0.2508911 -0.2167035 -0.0068941 2.2553756 31 Cd 1.1797985 -0.1693020 0.0924475 -0.3065422 2.1131609 -0.2508911 0.2167035 -0.0068941 2.2553756 32 Cd 1.1797985 -0.1693020 -0.0924475 -0.3065422 2.1131609 0.2508911 -0.2167035 0.0068941 2.2553756 33 Cd 1.0516692 0.0000000 -0.2081442 0.0000000 2.1688347 0.0000000 -0.6023562 0.0000000 2.3725031 34 Cd 1.0516692 0.0000000 0.2081442 0.0000000 2.1688347 0.0000000 0.6023562 0.0000000 2.3725031 35 Cd 1.0516692 0.0000000 -0.2081442 0.0000000 2.1688347 0.0000000 -0.6023562 0.0000000 2.3725031 36 Cd 1.0516692 0.0000000 0.2081442 0.0000000 2.1688347 0.0000000 0.6023562 0.0000000 2.3725031 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, 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 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) 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 04:08:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:08:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.774508590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.172347650000003 0.000000000000000 c 0.000000000000000 0.000000000000000 6.614021660000001 Atomic positions (fractional): 1 S 0.86569558782767 0.03269883727336 0.61912373540700 32.065 2 S 0.63430441217233 0.96730116272664 0.11912373540700 32.065 3 S 0.13430441217233 0.53269883727336 0.38087626459300 32.065 4 S 0.36569558782767 0.46730116272664 0.88087626459300 32.065 5 S 0.13430441217233 0.96730116272664 0.38087626459300 32.065 6 S 0.36569558782767 0.03269883727336 0.88087626459300 32.065 7 S 0.86569558782767 0.46730116272664 0.61912373540700 32.065 8 S 0.63430441217233 0.53269883727336 0.11912373540700 32.065 9 S 0.14197169001796 0.25000000000000 0.92931260206022 32.065 10 S 0.35802830998204 0.75000000000000 0.42931260206022 32.065 11 S 0.85802830998204 0.75000000000000 0.07068739793978 32.065 12 S 0.64197169001796 0.25000000000000 0.57068739793978 32.065 13 S 0.14473806037209 0.75000000000000 0.86597489042578 32.065 14 S 0.64473806037209 0.75000000000000 0.63402510957422 32.065 15 S 0.85526193962791 0.25000000000000 0.13402510957423 32.065 16 S 0.35526193962792 0.25000000000000 0.36597489042578 32.065 17 K 0.53235568980040 0.25000000000000 0.01796085471554 39.098 18 K 0.96764431019960 0.75000000000000 0.51796085471554 39.098 19 K 0.46764431019960 0.75000000000000 0.98203914528446 39.098 20 K 0.03235568980040 0.25000000000000 0.48203914528446 39.098 21 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 22 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 23 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 24 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 25 Cd 0.74810428739968 0.09215169808311 0.33957819503379 112.411 26 Cd 0.75189571260032 0.90784830191689 0.83957819503379 112.411 27 Cd 0.25189571260032 0.59215169808311 0.66042180496621 112.411 28 Cd 0.24810428739968 0.40784830191689 0.16042180496621 112.411 29 Cd 0.25189571260032 0.90784830191689 0.66042180496621 112.411 30 Cd 0.24810428739968 0.09215169808311 0.16042180496621 112.411 31 Cd 0.74810428739968 0.40784830191689 0.33957819503379 112.411 32 Cd 0.75189571260032 0.59215169808311 0.83957819503379 112.411 33 Cd 0.29697556737299 0.25000000000000 0.72055762645869 112.411 34 Cd 0.20302443262701 0.75000000000000 0.22055762645869 112.411 35 Cd 0.70302443262701 0.75000000000000 0.27944237354132 112.411 36 Cd 0.79697556737299 0.25000000000000 0.77944237354131 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.774508590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.344695300000005 0.000000000000000 c 0.000000000000000 0.000000000000000 13.228043320000001 Atomic positions (fractional): 1 S 0.86569558782767 0.01634941863668 0.30956186770350 32.065 > 1 2 S 0.86569558782767 0.51634941863668 0.30956186770350 32.065 > 1 3 S 0.86569558782767 0.01634941863668 0.80956186770350 32.065 > 1 4 S 0.86569558782767 0.51634941863668 0.80956186770350 32.065 > 1 5 S 0.63430441217233 0.48365058136332 0.05956186770350 32.065 > 5 6 S 0.63430441217233 0.98365058136332 0.05956186770350 32.065 > 5 7 S 0.63430441217233 0.48365058136332 0.55956186770350 32.065 > 5 8 S 0.63430441217233 0.98365058136332 0.55956186770350 32.065 > 5 9 S 0.13430441217233 0.26634941863668 0.19043813229650 32.065 > 9 10 S 0.13430441217233 0.76634941863668 0.19043813229650 32.065 > 9 11 S 0.13430441217233 0.26634941863668 0.69043813229650 32.065 > 9 12 S 0.13430441217233 0.76634941863668 0.69043813229650 32.065 > 9 13 S 0.36569558782767 0.23365058136332 0.44043813229650 32.065 > 13 14 S 0.36569558782767 0.73365058136332 0.44043813229650 32.065 > 13 15 S 0.36569558782767 0.23365058136332 0.94043813229650 32.065 > 13 16 S 0.36569558782767 0.73365058136332 0.94043813229650 32.065 > 13 17 S 0.13430441217233 0.48365058136332 0.19043813229650 32.065 > 17 18 S 0.13430441217233 0.98365058136332 0.19043813229650 32.065 > 17 19 S 0.13430441217233 0.48365058136332 0.69043813229650 32.065 > 17 20 S 0.13430441217233 0.98365058136332 0.69043813229650 32.065 > 17 21 S 0.36569558782767 0.01634941863668 0.44043813229650 32.065 > 21 22 S 0.36569558782767 0.51634941863668 0.44043813229650 32.065 > 21 23 S 0.36569558782767 0.01634941863668 0.94043813229650 32.065 > 21 24 S 0.36569558782767 0.51634941863668 0.94043813229650 32.065 > 21 25 S 0.86569558782767 0.23365058136332 0.30956186770350 32.065 > 25 26 S 0.86569558782767 0.73365058136332 0.30956186770350 32.065 > 25 27 S 0.86569558782767 0.23365058136332 0.80956186770350 32.065 > 25 28 S 0.86569558782767 0.73365058136332 0.80956186770350 32.065 > 25 29 S 0.63430441217233 0.26634941863668 0.05956186770350 32.065 > 29 30 S 0.63430441217233 0.76634941863668 0.05956186770350 32.065 > 29 31 S 0.63430441217233 0.26634941863668 0.55956186770350 32.065 > 29 32 S 0.63430441217233 0.76634941863668 0.55956186770350 32.065 > 29 33 S 0.14197169001796 0.12500000000000 0.46465630103011 32.065 > 33 34 S 0.14197169001796 0.62500000000000 0.46465630103011 32.065 > 33 35 S 0.14197169001796 0.12500000000000 0.96465630103011 32.065 > 33 36 S 0.14197169001796 0.62500000000000 0.96465630103011 32.065 > 33 37 S 0.35802830998204 0.37500000000000 0.21465630103011 32.065 > 37 38 S 0.35802830998204 0.87500000000000 0.21465630103011 32.065 > 37 39 S 0.35802830998204 0.37500000000000 0.71465630103011 32.065 > 37 40 S 0.35802830998204 0.87500000000000 0.71465630103011 32.065 > 37 41 S 0.85802830998204 0.37500000000000 0.03534369896989 32.065 > 41 42 S 0.85802830998204 0.87500000000000 0.03534369896989 32.065 > 41 43 S 0.85802830998204 0.37500000000000 0.53534369896989 32.065 > 41 44 S 0.85802830998204 0.87500000000000 0.53534369896989 32.065 > 41 45 S 0.64197169001796 0.12500000000000 0.28534369896989 32.065 > 45 46 S 0.64197169001796 0.62500000000000 0.28534369896989 32.065 > 45 47 S 0.64197169001796 0.12500000000000 0.78534369896989 32.065 > 45 48 S 0.64197169001796 0.62500000000000 0.78534369896989 32.065 > 45 49 S 0.14473806037209 0.37500000000000 0.43298744521289 32.065 > 49 50 S 0.14473806037209 0.87500000000000 0.43298744521289 32.065 > 49 51 S 0.14473806037209 0.37500000000000 0.93298744521289 32.065 > 49 52 S 0.14473806037209 0.87500000000000 0.93298744521289 32.065 > 49 53 S 0.64473806037209 0.37500000000000 0.31701255478711 32.065 > 53 54 S 0.64473806037209 0.87500000000000 0.31701255478711 32.065 > 53 55 S 0.64473806037209 0.37500000000000 0.81701255478711 32.065 > 53 56 S 0.64473806037209 0.87500000000000 0.81701255478711 32.065 > 53 57 S 0.85526193962791 0.12500000000000 0.06701255478711 32.065 > 57 58 S 0.85526193962791 0.62500000000000 0.06701255478711 32.065 > 57 59 S 0.85526193962791 0.12500000000000 0.56701255478711 32.065 > 57 60 S 0.85526193962791 0.62500000000000 0.56701255478711 32.065 > 57 61 S 0.35526193962792 0.12500000000000 0.18298744521289 32.065 > 61 62 S 0.35526193962792 0.62500000000000 0.18298744521289 32.065 > 61 63 S 0.35526193962792 0.12500000000000 0.68298744521289 32.065 > 61 64 S 0.35526193962792 0.62500000000000 0.68298744521289 32.065 > 61 65 K 0.53235568980040 0.12500000000000 0.00898042735777 39.098 > 65 66 K 0.53235568980040 0.62500000000000 0.00898042735777 39.098 > 65 67 K 0.53235568980040 0.12500000000000 0.50898042735777 39.098 > 65 68 K 0.53235568980040 0.62500000000000 0.50898042735777 39.098 > 65 69 K 0.96764431019960 0.37500000000000 0.25898042735777 39.098 > 69 70 K 0.96764431019960 0.87500000000000 0.25898042735777 39.098 > 69 71 K 0.96764431019960 0.37500000000000 0.75898042735777 39.098 > 69 72 K 0.96764431019960 0.87500000000000 0.75898042735777 39.098 > 69 73 K 0.46764431019960 0.37500000000000 0.49101957264223 39.098 > 73 74 K 0.46764431019960 0.87500000000000 0.49101957264223 39.098 > 73 75 K 0.46764431019960 0.37500000000000 0.99101957264223 39.098 > 73 76 K 0.46764431019960 0.87500000000000 0.99101957264223 39.098 > 73 77 K 0.03235568980040 0.12500000000000 0.24101957264223 39.098 > 77 78 K 0.03235568980040 0.62500000000000 0.24101957264223 39.098 > 77 79 K 0.03235568980040 0.12500000000000 0.74101957264223 39.098 > 77 80 K 0.03235568980040 0.62500000000000 0.74101957264223 39.098 > 77 81 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 81 82 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 81 83 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 81 84 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 81 85 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 85 86 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 85 87 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 85 88 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 85 89 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 89 90 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 89 91 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 89 92 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 89 93 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 93 94 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 93 95 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 93 96 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 93 97 Cd 0.74810428739968 0.04607584904155 0.16978909751690 112.411 > 97 98 Cd 0.74810428739968 0.54607584904155 0.16978909751690 112.411 > 97 99 Cd 0.74810428739968 0.04607584904155 0.66978909751690 112.411 > 97 100 Cd 0.74810428739968 0.54607584904155 0.66978909751690 112.411 > 97 101 Cd 0.75189571260032 0.45392415095845 0.41978909751690 112.411 > 101 102 Cd 0.75189571260032 0.95392415095845 0.41978909751690 112.411 > 101 103 Cd 0.75189571260032 0.45392415095845 0.91978909751690 112.411 > 101 104 Cd 0.75189571260032 0.95392415095845 0.91978909751690 112.411 > 101 105 Cd 0.25189571260032 0.29607584904155 0.33021090248310 112.411 > 105 106 Cd 0.25189571260032 0.79607584904155 0.33021090248310 112.411 > 105 107 Cd 0.25189571260032 0.29607584904155 0.83021090248310 112.411 > 105 108 Cd 0.25189571260032 0.79607584904155 0.83021090248310 112.411 > 105 109 Cd 0.24810428739968 0.20392415095845 0.08021090248310 112.411 > 109 110 Cd 0.24810428739968 0.70392415095845 0.08021090248310 112.411 > 109 111 Cd 0.24810428739968 0.20392415095845 0.58021090248310 112.411 > 109 112 Cd 0.24810428739968 0.70392415095845 0.58021090248310 112.411 > 109 113 Cd 0.25189571260032 0.45392415095845 0.33021090248310 112.411 > 113 114 Cd 0.25189571260032 0.95392415095845 0.33021090248310 112.411 > 113 115 Cd 0.25189571260032 0.45392415095845 0.83021090248310 112.411 > 113 116 Cd 0.25189571260032 0.95392415095845 0.83021090248310 112.411 > 113 117 Cd 0.24810428739968 0.04607584904155 0.08021090248310 112.411 > 117 118 Cd 0.24810428739968 0.54607584904155 0.08021090248310 112.411 > 117 119 Cd 0.24810428739968 0.04607584904155 0.58021090248310 112.411 > 117 120 Cd 0.24810428739968 0.54607584904155 0.58021090248310 112.411 > 117 121 Cd 0.74810428739968 0.20392415095845 0.16978909751690 112.411 > 121 122 Cd 0.74810428739968 0.70392415095845 0.16978909751690 112.411 > 121 123 Cd 0.74810428739968 0.20392415095845 0.66978909751690 112.411 > 121 124 Cd 0.74810428739968 0.70392415095845 0.66978909751690 112.411 > 121 125 Cd 0.75189571260032 0.29607584904155 0.41978909751690 112.411 > 125 126 Cd 0.75189571260032 0.79607584904155 0.41978909751690 112.411 > 125 127 Cd 0.75189571260032 0.29607584904155 0.91978909751690 112.411 > 125 128 Cd 0.75189571260032 0.79607584904155 0.91978909751690 112.411 > 125 129 Cd 0.29697556737299 0.12500000000000 0.36027881322934 112.411 > 129 130 Cd 0.29697556737299 0.62500000000000 0.36027881322934 112.411 > 129 131 Cd 0.29697556737299 0.12500000000000 0.86027881322934 112.411 > 129 132 Cd 0.29697556737299 0.62500000000000 0.86027881322934 112.411 > 129 133 Cd 0.20302443262701 0.37500000000000 0.11027881322934 112.411 > 133 134 Cd 0.20302443262701 0.87500000000000 0.11027881322934 112.411 > 133 135 Cd 0.20302443262701 0.37500000000000 0.61027881322934 112.411 > 133 136 Cd 0.20302443262701 0.87500000000000 0.61027881322934 112.411 > 133 137 Cd 0.70302443262701 0.37500000000000 0.13972118677066 112.411 > 137 138 Cd 0.70302443262701 0.87500000000000 0.13972118677066 112.411 > 137 139 Cd 0.70302443262701 0.37500000000000 0.63972118677066 112.411 > 137 140 Cd 0.70302443262701 0.87500000000000 0.63972118677066 112.411 > 137 141 Cd 0.79697556737299 0.12500000000000 0.38972118677066 112.411 > 141 142 Cd 0.79697556737299 0.62500000000000 0.38972118677066 112.411 > 141 143 Cd 0.79697556737299 0.12500000000000 0.88972118677066 112.411 > 141 144 Cd 0.79697556737299 0.62500000000000 0.88972118677066 112.411 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5467663 0.0000000 0.0000000 0.0000000 5.2069915 0.0000000 0.0000000 0.0000000 5.6090509 -------------------------- Born effective charges -------------------------- 1 S -1.6029652 0.1139708 -0.0168790 0.0424520 -2.3456233 0.3151870 -0.0713813 0.0882326 -2.1759773 2 S -1.6029652 0.1139708 0.0168790 0.0424520 -2.3456233 -0.3151870 0.0713813 -0.0882326 -2.1759773 3 S -1.6029652 -0.1139708 -0.0168790 -0.0424520 -2.3456233 -0.3151870 -0.0713813 -0.0882326 -2.1759773 4 S -1.6029652 -0.1139708 0.0168790 -0.0424520 -2.3456233 0.3151870 0.0713813 0.0882326 -2.1759773 5 S -1.6029652 0.1139708 -0.0168790 0.0424520 -2.3456233 0.3151870 -0.0713813 0.0882326 -2.1759773 6 S -1.6029652 0.1139708 0.0168790 0.0424520 -2.3456233 -0.3151870 0.0713813 -0.0882326 -2.1759773 7 S -1.6029652 -0.1139708 -0.0168790 -0.0424520 -2.3456233 -0.3151870 -0.0713813 -0.0882326 -2.1759773 8 S -1.6029652 -0.1139708 0.0168790 -0.0424520 -2.3456233 0.3151870 0.0713813 0.0882326 -2.1759773 9 S -1.9837530 0.0000000 -0.0789819 0.0000000 -2.1287395 0.0000000 -0.1315498 0.0000000 -2.1630338 10 S -1.9837530 0.0000000 0.0789819 0.0000000 -2.1287395 0.0000000 0.1315498 0.0000000 -2.1630338 11 S -1.9837530 0.0000000 -0.0789819 0.0000000 -2.1287395 0.0000000 -0.1315498 0.0000000 -2.1630338 12 S -1.9837530 0.0000000 0.0789819 0.0000000 -2.1287395 0.0000000 0.1315498 0.0000000 -2.1630338 13 S -1.5045787 0.0000000 0.2194752 0.0000000 -2.0081515 0.0000000 0.1775420 0.0000000 -2.6314976 14 S -1.5045787 0.0000000 -0.2194752 0.0000000 -2.0081515 0.0000000 -0.1775420 0.0000000 -2.6314976 15 S -1.5045787 0.0000000 0.2194752 0.0000000 -2.0081515 0.0000000 0.1775420 0.0000000 -2.6314976 16 S -1.5045787 0.0000000 -0.2194752 0.0000000 -2.0081515 0.0000000 -0.1775420 0.0000000 -2.6314976 17 K 1.6299029 0.0000000 0.0081037 0.0000000 1.2332627 0.0000000 0.0252134 0.0000000 1.1984646 18 K 1.6299029 0.0000000 -0.0081037 0.0000000 1.2332627 0.0000000 -0.0252134 0.0000000 1.1984646 19 K 1.6299029 0.0000000 0.0081037 0.0000000 1.2332627 0.0000000 0.0252134 0.0000000 1.1984646 20 K 1.6299029 0.0000000 -0.0081037 0.0000000 1.2332627 0.0000000 -0.0252134 0.0000000 1.1984646 21 K 1.6530931 0.0100167 0.1206450 -0.0596365 1.1997184 -0.0209912 0.0746969 0.0723583 1.0647670 22 K 1.6530931 -0.0100167 -0.1206450 0.0596365 1.1997184 -0.0209912 -0.0746969 0.0723583 1.0647670 23 K 1.6530931 -0.0100167 0.1206450 0.0596365 1.1997184 0.0209912 0.0746969 -0.0723583 1.0647670 24 K 1.6530931 0.0100167 -0.1206450 -0.0596365 1.1997184 0.0209912 -0.0746969 -0.0723583 1.0647670 25 Cd 1.1797985 0.1693020 0.0924475 0.3065422 2.1131609 0.2508911 0.2167035 0.0068941 2.2553756 26 Cd 1.1797985 0.1693020 -0.0924475 0.3065422 2.1131609 -0.2508911 -0.2167035 -0.0068941 2.2553756 27 Cd 1.1797985 -0.1693020 0.0924475 -0.3065422 2.1131609 -0.2508911 0.2167035 -0.0068941 2.2553756 28 Cd 1.1797985 -0.1693020 -0.0924475 -0.3065422 2.1131609 0.2508911 -0.2167035 0.0068941 2.2553756 29 Cd 1.1797985 0.1693020 0.0924475 0.3065422 2.1131609 0.2508911 0.2167035 0.0068941 2.2553756 30 Cd 1.1797985 0.1693020 -0.0924475 0.3065422 2.1131609 -0.2508911 -0.2167035 -0.0068941 2.2553756 31 Cd 1.1797985 -0.1693020 0.0924475 -0.3065422 2.1131609 -0.2508911 0.2167035 -0.0068941 2.2553756 32 Cd 1.1797985 -0.1693020 -0.0924475 -0.3065422 2.1131609 0.2508911 -0.2167035 0.0068941 2.2553756 33 Cd 1.0516692 0.0000000 -0.2081442 0.0000000 2.1688347 0.0000000 -0.6023562 0.0000000 2.3725031 34 Cd 1.0516692 0.0000000 0.2081442 0.0000000 2.1688347 0.0000000 0.6023562 0.0000000 2.3725031 35 Cd 1.0516692 0.0000000 -0.2081442 0.0000000 2.1688347 0.0000000 -0.6023562 0.0000000 2.3725031 36 Cd 1.0516692 0.0000000 0.2081442 0.0000000 2.1688347 0.0000000 0.6023562 0.0000000 2.3725031 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 5 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 295, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 45 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 0.989 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.725 ( 0.000 0.000 0.000) 0.000 1.758 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.950 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.573 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.923 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.055 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.888 ( 0.000 0.000 0.000) 0.000 5.039 ( 0.000 0.000 0.000) 0.000 5.450 ( 0.000 0.000 0.000) 0.000 5.497 ( 0.000 0.000 0.000) 0.000 5.597 ( 0.000 0.000 0.000) 0.000 5.606 ( 0.000 0.000 0.000) 0.000 5.653 ( 0.000 0.000 0.000) 0.000 5.691 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.753 ( 0.000 0.000 0.000) 0.000 5.764 ( 0.000 0.000 0.000) 0.000 5.827 ( 0.000 0.000 0.000) 0.000 5.840 ( 0.000 0.000 0.000) 0.000 5.859 ( 0.000 0.000 0.000) 0.000 6.197 ( 0.000 0.000 0.000) 0.000 6.331 ( 0.000 0.000 0.000) 0.000 6.480 ( 0.000 0.000 0.000) 0.000 6.504 ( 0.000 0.000 0.000) 0.000 6.507 ( 0.000 0.000 0.000) 0.000 6.601 ( 0.000 0.000 0.000) 0.000 6.644 ( 0.000 0.000 0.000) 0.000 6.677 ( 0.000 0.000 0.000) 0.000 6.703 ( 0.000 0.000 0.000) 0.000 6.896 ( 0.000 0.000 0.000) 0.000 7.030 ( 0.000 0.000 0.000) 0.000 7.306 ( 0.000 0.000 0.000) 0.000 7.372 ( 0.000 0.000 0.000) 0.000 7.427 ( 0.000 0.000 0.000) 0.000 7.569 ( 0.000 0.000 0.000) 0.000 7.809 ( 0.000 0.000 0.000) 0.000 7.876 ( 0.000 0.000 0.000) 0.000 7.881 ( 0.000 0.000 0.000) 0.000 7.975 ( 0.000 0.000 0.000) 0.000 8.013 ( 0.000 0.000 0.000) 0.000 8.023 ( 0.000 0.000 0.000) 0.000 8.045 ( 0.000 0.000 0.000) 0.000 8.101 ( 0.000 0.000 0.000) 0.000 8.123 ( 0.000 0.000 0.000) 0.000 8.146 ( 0.000 0.000 0.000) 0.000 8.193 ( 0.000 0.000 0.000) 0.000 8.233 ( 0.000 0.000 0.000) 0.000 8.329 ( 0.000 0.000 0.000) 0.000 8.346 ( 0.000 0.000 0.000) 0.000 8.587 ( 0.000 0.000 0.000) 0.000 9.053 ( 0.000 0.000 0.000) 0.000 9.090 ( 0.000 0.000 0.000) 0.000 9.258 ( 0.000 0.000 0.000) 0.000 9.263 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 18.250 0.000 0.000) 18.250 0.348 ( 18.576 0.000 0.000) 18.576 0.585 ( 30.583 0.000 0.000) 30.583 0.896 ( -9.174 0.000 0.000) 9.174 0.905 ( -10.206 0.000 0.000) 10.206 1.386 ( 3.249 0.000 0.000) 3.249 1.494 ( -13.799 0.000 0.000) 13.799 1.522 ( -2.457 0.000 0.000) 2.457 1.530 ( 1.317 0.000 0.000) 1.317 1.609 ( 1.152 0.000 0.000) 1.152 1.652 ( -3.303 0.000 0.000) 3.303 1.691 ( -2.353 0.000 0.000) 2.353 1.696 ( 3.765 0.000 0.000) 3.765 1.734 ( 1.379 0.000 0.000) 1.379 1.758 ( -0.061 0.000 0.000) 0.061 1.798 ( -0.118 0.000 0.000) 0.118 1.835 ( 1.474 0.000 0.000) 1.474 1.859 ( 1.672 0.000 0.000) 1.672 1.888 ( 2.867 0.000 0.000) 2.867 1.903 ( -1.026 0.000 0.000) 1.026 1.925 ( -2.221 0.000 0.000) 2.221 1.964 ( -1.195 0.000 0.000) 1.195 1.975 ( -2.104 0.000 0.000) 2.104 1.989 ( -2.550 0.000 0.000) 2.550 2.030 ( 2.651 0.000 0.000) 2.651 2.165 ( 1.753 0.000 0.000) 1.753 2.200 ( -1.460 0.000 0.000) 1.460 2.292 ( -0.499 0.000 0.000) 0.499 2.301 ( 0.099 0.000 0.000) 0.099 2.322 ( -1.477 0.000 0.000) 1.477 2.347 ( 2.199 0.000 0.000) 2.199 2.421 ( 0.639 0.000 0.000) 0.639 2.443 ( 1.569 0.000 0.000) 1.569 2.521 ( -2.834 0.000 0.000) 2.834 2.563 ( 1.618 0.000 0.000) 1.618 2.593 ( -0.126 0.000 0.000) 0.126 2.598 ( 0.027 0.000 0.000) 0.027 2.642 ( 4.046 0.000 0.000) 4.046 2.736 ( 1.895 0.000 0.000) 1.895 2.801 ( -6.185 0.000 0.000) 6.185 2.812 ( -0.050 0.000 0.000) 0.050 2.887 ( -3.421 0.000 0.000) 3.421 2.937 ( -0.471 0.000 0.000) 0.471 2.965 ( -0.550 0.000 0.000) 0.550 3.079 ( -0.769 0.000 0.000) 0.769 3.089 ( -1.099 0.000 0.000) 1.099 3.107 ( -1.313 0.000 0.000) 1.313 3.117 ( -1.403 0.000 0.000) 1.403 3.259 ( 1.848 0.000 0.000) 1.848 3.298 ( 5.167 0.000 0.000) 5.167 3.327 ( -2.414 0.000 0.000) 2.414 3.387 ( 3.474 0.000 0.000) 3.474 3.435 ( -1.629 0.000 0.000) 1.629 3.482 ( 0.807 0.000 0.000) 0.807 3.547 ( 4.623 0.000 0.000) 4.623 3.733 ( -3.103 0.000 0.000) 3.103 4.002 ( 1.051 0.000 0.000) 1.051 4.047 ( -0.869 0.000 0.000) 0.869 4.331 ( 5.392 0.000 0.000) 5.392 4.576 ( -5.178 0.000 0.000) 5.178 4.908 ( 2.080 0.000 0.000) 2.080 5.014 ( -2.564 0.000 0.000) 2.564 5.459 ( 0.909 0.000 0.000) 0.909 5.492 ( -0.523 0.000 0.000) 0.523 5.606 ( 0.766 0.000 0.000) 0.766 5.612 ( 0.506 0.000 0.000) 0.506 5.669 ( 1.703 0.000 0.000) 1.703 5.690 ( -0.053 0.000 0.000) 0.053 5.706 ( -0.980 0.000 0.000) 0.980 5.748 ( -1.770 0.000 0.000) 1.770 5.786 ( 1.856 0.000 0.000) 1.856 5.833 ( 0.571 0.000 0.000) 0.571 5.836 ( -0.481 0.000 0.000) 0.481 5.855 ( -0.386 0.000 0.000) 0.386 6.225 ( 2.973 0.000 0.000) 2.973 6.378 ( -3.719 0.000 0.000) 3.719 6.478 ( 0.111 0.000 0.000) 0.111 6.498 ( -0.615 0.000 0.000) 0.615 6.555 ( 4.862 0.000 0.000) 4.862 6.610 ( 1.008 0.000 0.000) 1.008 6.656 ( 1.164 0.000 0.000) 1.164 6.665 ( -1.255 0.000 0.000) 1.255 6.716 ( -1.697 0.000 0.000) 1.697 6.825 ( -7.089 0.000 0.000) 7.089 7.080 ( 4.866 0.000 0.000) 4.866 7.271 ( -3.699 0.000 0.000) 3.699 7.376 ( 0.393 0.000 0.000) 0.393 7.410 ( -1.437 0.000 0.000) 1.437 7.841 ( 2.559 0.000 0.000) 2.559 7.882 ( 0.003 0.000 0.000) 0.003 7.890 ( 1.534 0.000 0.000) 1.534 7.958 ( -1.088 0.000 0.000) 1.088 8.002 ( 0.617 0.000 0.000) 0.617 8.011 ( -0.284 0.000 0.000) 0.284 8.029 ( -0.538 0.000 0.000) 0.538 8.066 ( 2.239 0.000 0.000) 2.239 8.083 ( -1.741 0.000 0.000) 1.741 8.170 ( 2.043 0.000 0.000) 2.043 8.172 ( -2.163 0.000 0.000) 2.163 8.227 ( -0.690 0.000 0.000) 0.690 8.331 ( 0.275 0.000 0.000) 0.275 8.344 ( -0.247 0.000 0.000) 0.247 8.589 ( 0.212 0.000 0.000) 0.212 8.598 ( -0.196 0.000 0.000) 0.196 9.059 ( 0.607 0.000 0.000) 0.607 9.085 ( -0.548 0.000 0.000) 0.548 9.260 ( 0.161 0.000 0.000) 0.161 9.263 ( 0.018 0.000 0.000) 0.018 ======================= Grid point 2 (3/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -15.206 0.000 0.000) 15.206 0.650 ( 15.206 0.000 0.000) 15.206 0.663 ( -15.821 0.000 0.000) 15.821 0.663 ( 15.821 0.000 0.000) 15.821 1.120 ( -25.470 0.000 0.000) 25.470 1.120 ( 25.470 0.000 0.000) 25.470 1.458 ( -4.197 0.000 0.000) 4.197 1.458 ( 4.197 0.000 0.000) 4.197 1.584 ( -3.725 0.000 0.000) 3.725 1.584 ( 3.725 0.000 0.000) 3.725 1.644 ( -2.493 0.000 0.000) 2.493 1.644 ( 2.493 0.000 0.000) 2.493 1.753 ( -0.603 0.000 0.000) 0.603 1.753 ( 0.603 0.000 0.000) 0.603 1.767 ( -3.340 0.000 0.000) 3.340 1.767 ( 3.340 0.000 0.000) 3.340 1.867 ( -1.740 0.000 0.000) 1.740 1.867 ( 1.740 0.000 0.000) 1.740 1.902 ( -0.084 0.000 0.000) 0.084 1.902 ( 0.084 0.000 0.000) 0.084 1.941 ( -2.759 0.000 0.000) 2.759 1.941 ( 2.759 0.000 0.000) 2.759 1.944 ( -0.095 0.000 0.000) 0.095 1.944 ( 0.095 0.000 0.000) 0.095 2.100 ( -4.794 0.000 0.000) 4.794 2.100 ( 4.794 0.000 0.000) 4.794 2.256 ( -3.590 0.000 0.000) 3.590 2.256 ( 3.590 0.000 0.000) 3.590 2.303 ( -0.312 0.000 0.000) 0.312 2.303 ( 0.312 0.000 0.000) 0.312 2.397 ( -2.896 0.000 0.000) 2.896 2.397 ( 2.896 0.000 0.000) 2.896 2.474 ( -2.279 0.000 0.000) 2.279 2.474 ( 2.279 0.000 0.000) 2.279 2.590 ( -1.044 0.000 0.000) 1.044 2.590 ( 1.044 0.000 0.000) 1.044 2.668 ( -6.770 0.000 0.000) 6.770 2.668 ( 6.770 0.000 0.000) 6.770 2.718 ( -3.130 0.000 0.000) 3.130 2.718 ( 3.130 0.000 0.000) 3.130 2.829 ( -2.274 0.000 0.000) 2.274 2.829 ( 2.274 0.000 0.000) 2.274 2.948 ( -1.227 0.000 0.000) 1.227 2.948 ( 1.227 0.000 0.000) 1.227 3.083 ( -0.993 0.000 0.000) 0.993 3.083 ( 0.993 0.000 0.000) 0.993 3.090 ( -1.133 0.000 0.000) 1.133 3.090 ( 1.133 0.000 0.000) 1.133 3.292 ( -1.743 0.000 0.000) 1.743 3.292 ( 1.743 0.000 0.000) 1.743 3.385 ( -3.947 0.000 0.000) 3.947 3.385 ( 3.947 0.000 0.000) 3.947 3.452 ( -3.123 0.000 0.000) 3.123 3.452 ( 3.123 0.000 0.000) 3.123 3.653 ( -5.587 0.000 0.000) 5.587 3.653 ( 5.587 0.000 0.000) 5.587 4.026 ( -1.370 0.000 0.000) 1.370 4.026 ( 1.370 0.000 0.000) 1.370 4.455 ( -7.515 0.000 0.000) 7.515 4.455 ( 7.515 0.000 0.000) 7.515 4.958 ( -3.227 0.000 0.000) 3.227 4.958 ( 3.227 0.000 0.000) 3.227 5.478 ( -1.015 0.000 0.000) 1.015 5.478 ( 1.015 0.000 0.000) 1.015 5.616 ( -0.192 0.000 0.000) 0.192 5.616 ( 0.192 0.000 0.000) 0.192 5.693 ( -0.433 0.000 0.000) 0.433 5.693 ( 0.433 0.000 0.000) 0.433 5.708 ( -2.390 0.000 0.000) 2.390 5.708 ( 2.390 0.000 0.000) 2.390 5.819 ( -1.476 0.000 0.000) 1.476 5.819 ( 1.476 0.000 0.000) 1.476 5.845 ( -0.686 0.000 0.000) 0.686 5.845 ( 0.686 0.000 0.000) 0.686 6.297 ( -4.646 0.000 0.000) 4.646 6.297 ( 4.646 0.000 0.000) 4.646 6.485 ( -0.653 0.000 0.000) 0.653 6.485 ( 0.653 0.000 0.000) 0.653 6.636 ( -1.752 0.000 0.000) 1.752 6.636 ( 1.752 0.000 0.000) 1.752 6.677 ( -8.220 0.000 0.000) 8.220 6.677 ( 8.220 0.000 0.000) 8.220 6.683 ( -1.747 0.000 0.000) 1.747 6.683 ( 1.747 0.000 0.000) 1.747 7.182 ( -5.766 0.000 0.000) 5.766 7.182 ( 5.766 0.000 0.000) 5.766 7.388 ( -0.951 0.000 0.000) 0.951 7.388 ( 0.951 0.000 0.000) 0.951 7.875 ( -1.021 0.000 0.000) 1.021 7.875 ( 1.021 0.000 0.000) 1.021 7.927 ( -2.247 0.000 0.000) 2.247 7.927 ( 2.247 0.000 0.000) 2.247 8.004 ( -0.342 0.000 0.000) 0.342 8.004 ( 0.342 0.000 0.000) 0.342 8.049 ( -1.819 0.000 0.000) 1.819 8.049 ( 1.819 0.000 0.000) 1.819 8.120 ( -3.328 0.000 0.000) 3.328 8.120 ( 3.328 0.000 0.000) 3.328 8.206 ( -1.669 0.000 0.000) 1.669 8.206 ( 1.669 0.000 0.000) 1.669 8.338 ( -0.394 0.000 0.000) 0.394 8.338 ( 0.394 0.000 0.000) 0.394 8.593 ( -0.287 0.000 0.000) 0.287 8.593 ( 0.287 0.000 0.000) 0.287 9.072 ( -0.810 0.000 0.000) 0.810 9.072 ( 0.810 0.000 0.000) 0.810 9.263 ( -0.095 0.000 0.000) 0.095 9.263 ( 0.095 0.000 0.000) 0.095 ======================= Grid point 5 (4/45) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 0.000 19.419 0.000) 19.419 0.434 ( 0.000 21.917 0.000) 21.917 0.627 ( 0.000 30.443 0.000) 30.443 1.038 ( 0.000 4.881 0.000) 4.881 1.051 ( 0.000 4.318 0.000) 4.318 1.383 ( 0.000 0.091 0.000) 0.091 1.412 ( 0.000 -12.030 0.000) 12.030 1.444 ( 0.000 -3.586 0.000) 3.586 1.508 ( 0.000 -6.805 0.000) 6.805 1.514 ( 0.000 -7.105 0.000) 7.105 1.558 ( 0.000 -12.422 0.000) 12.422 1.601 ( 0.000 -1.514 0.000) 1.514 1.738 ( 0.000 2.525 0.000) 2.525 1.788 ( 0.000 -0.178 0.000) 0.178 1.788 ( 0.000 3.733 0.000) 3.733 1.799 ( 0.000 4.036 0.000) 4.036 1.840 ( 0.000 2.453 0.000) 2.453 1.844 ( 0.000 -2.615 0.000) 2.615 1.896 ( 0.000 -0.219 0.000) 0.219 1.903 ( 0.000 0.494 0.000) 0.494 1.904 ( 0.000 -4.124 0.000) 4.124 1.921 ( 0.000 -0.089 0.000) 0.089 2.007 ( 0.000 0.956 0.000) 0.956 2.008 ( 0.000 -2.229 0.000) 2.229 2.111 ( 0.000 -3.209 0.000) 3.209 2.123 ( 0.000 9.133 0.000) 9.133 2.215 ( 0.000 -6.697 0.000) 6.697 2.216 ( 0.000 -6.688 0.000) 6.688 2.277 ( 0.000 -0.078 0.000) 0.078 2.319 ( 0.000 6.442 0.000) 6.442 2.441 ( 0.000 3.631 0.000) 3.631 2.447 ( 0.000 6.643 0.000) 6.643 2.455 ( 0.000 1.369 0.000) 1.369 2.556 ( 0.000 2.488 0.000) 2.488 2.577 ( 0.000 1.268 0.000) 1.268 2.608 ( 0.000 3.703 0.000) 3.703 2.637 ( 0.000 1.415 0.000) 1.415 2.679 ( 0.000 0.376 0.000) 0.376 2.724 ( 0.000 5.680 0.000) 5.680 2.828 ( 0.000 -5.395 0.000) 5.395 2.854 ( 0.000 -0.933 0.000) 0.933 2.862 ( 0.000 3.877 0.000) 3.877 2.938 ( 0.000 -3.158 0.000) 3.158 2.943 ( 0.000 -3.373 0.000) 3.373 3.026 ( 0.000 -8.651 0.000) 8.651 3.036 ( 0.000 -5.243 0.000) 5.243 3.056 ( 0.000 -4.477 0.000) 4.477 3.121 ( 0.000 5.028 0.000) 5.028 3.163 ( 0.000 1.025 0.000) 1.025 3.247 ( 0.000 8.838 0.000) 8.838 3.314 ( 0.000 -7.712 0.000) 7.712 3.344 ( 0.000 2.507 0.000) 2.507 3.355 ( 0.000 -5.340 0.000) 5.340 3.441 ( 0.000 1.247 0.000) 1.247 3.522 ( 0.000 -0.982 0.000) 0.982 3.704 ( 0.000 -3.968 0.000) 3.968 4.008 ( 0.000 1.602 0.000) 1.602 4.086 ( 0.000 1.487 0.000) 1.487 4.210 ( 0.000 -1.284 0.000) 1.284 4.219 ( 0.000 -4.690 0.000) 4.690 5.077 ( 0.000 15.118 0.000) 15.118 5.462 ( 0.000 1.144 0.000) 1.144 5.512 ( 0.000 1.267 0.000) 1.267 5.538 ( 0.000 -4.426 0.000) 4.426 5.575 ( 0.000 -2.100 0.000) 2.100 5.602 ( 0.000 -0.255 0.000) 0.255 5.660 ( 0.000 -1.149 0.000) 1.149 5.679 ( 0.000 -3.186 0.000) 3.186 5.736 ( 0.000 5.071 0.000) 5.071 5.845 ( 0.000 3.654 0.000) 3.654 5.857 ( 0.000 2.902 0.000) 2.902 5.869 ( 0.000 0.947 0.000) 0.947 5.875 ( 0.000 2.812 0.000) 2.812 6.186 ( 0.000 -1.351 0.000) 1.351 6.323 ( 0.000 -0.437 0.000) 0.437 6.445 ( 0.000 -2.853 0.000) 2.853 6.454 ( 0.000 -4.289 0.000) 4.289 6.457 ( 0.000 -3.595 0.000) 3.595 6.628 ( 0.000 2.085 0.000) 2.085 6.668 ( 0.000 1.424 0.000) 1.424 6.698 ( 0.000 1.538 0.000) 1.538 6.709 ( 0.000 0.509 0.000) 0.509 6.925 ( 0.000 2.574 0.000) 2.574 7.036 ( 0.000 0.111 0.000) 0.111 7.065 ( 0.000 1.472 0.000) 1.472 7.326 ( 0.000 1.839 0.000) 1.839 7.340 ( 0.000 -6.324 0.000) 6.324 7.378 ( 0.000 0.523 0.000) 0.523 7.648 ( 0.000 5.542 0.000) 5.542 7.858 ( 0.000 -2.213 0.000) 2.213 7.861 ( 0.000 -1.490 0.000) 1.490 7.907 ( 0.000 -2.978 0.000) 2.978 8.002 ( 0.000 1.505 0.000) 1.505 8.028 ( 0.000 0.426 0.000) 0.426 8.029 ( 0.000 2.073 0.000) 2.073 8.097 ( 0.000 -0.246 0.000) 0.246 8.124 ( 0.000 0.126 0.000) 0.126 8.144 ( 0.000 -0.189 0.000) 0.189 8.174 ( 0.000 -1.226 0.000) 1.226 8.291 ( 0.000 4.854 0.000) 4.854 8.304 ( 0.000 -3.683 0.000) 3.683 8.312 ( 0.000 0.297 0.000) 0.297 8.328 ( 0.000 -0.086 0.000) 0.086 8.576 ( 0.000 -1.648 0.000) 1.648 9.074 ( 0.000 2.157 0.000) 2.157 9.107 ( 0.000 1.637 0.000) 1.637 9.243 ( 0.000 -1.517 0.000) 1.517 9.245 ( 0.000 -1.767 0.000) 1.767 ======================= Grid point 6 (5/45) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 11.039 12.660 0.000) 16.797 0.543 ( 10.324 16.525 0.000) 19.485 0.842 ( 18.398 20.541 0.000) 27.576 0.955 ( -9.683 4.583 0.000) 10.713 0.957 ( -7.604 6.186 0.000) 9.802 1.358 ( -1.354 -6.247 0.000) 6.392 1.391 ( -1.738 -12.079 0.000) 12.203 1.447 ( -7.725 -2.973 0.000) 8.277 1.487 ( 3.269 0.432 0.000) 3.297 1.553 ( 2.614 -8.495 0.000) 8.888 1.573 ( 1.167 -11.719 0.000) 11.777 1.586 ( -1.594 -1.574 0.000) 2.240 1.717 ( -0.540 3.228 0.000) 3.272 1.768 ( -1.734 2.876 0.000) 3.358 1.793 ( 0.242 0.722 0.000) 0.761 1.806 ( 0.102 2.559 0.000) 2.561 1.850 ( 0.077 -3.468 0.000) 3.468 1.857 ( 1.528 2.097 0.000) 2.594 1.894 ( -2.198 -0.304 0.000) 2.219 1.909 ( -0.149 -2.396 0.000) 2.400 1.910 ( 1.707 2.175 0.000) 2.765 1.911 ( 0.897 0.662 0.000) 1.114 1.986 ( -1.988 -1.847 0.000) 2.714 1.992 ( -1.574 1.481 0.000) 2.161 2.131 ( 1.337 6.391 0.000) 6.530 2.140 ( 2.650 -3.091 0.000) 4.072 2.204 ( -0.943 -7.056 0.000) 7.119 2.211 ( -0.523 -6.592 0.000) 6.613 2.271 ( -0.672 0.272 0.000) 0.725 2.299 ( -2.330 7.271 0.000) 7.635 2.451 ( 0.417 6.168 0.000) 6.182 2.454 ( 1.132 2.538 0.000) 2.779 2.469 ( 1.539 1.338 0.000) 2.039 2.563 ( -3.002 2.255 0.000) 3.755 2.575 ( 1.569 2.262 0.000) 2.753 2.584 ( 0.709 1.210 0.000) 1.402 2.653 ( -0.443 2.863 0.000) 2.897 2.683 ( 2.907 2.429 0.000) 3.788 2.752 ( 0.273 3.250 0.000) 3.262 2.792 ( -4.951 -0.430 0.000) 4.970 2.815 ( 0.358 -4.390 0.000) 4.405 2.858 ( -1.331 2.556 0.000) 2.881 2.941 ( 0.264 -2.241 0.000) 2.257 2.944 ( 0.727 -1.471 0.000) 1.641 3.030 ( -0.477 -4.172 0.000) 4.199 3.059 ( 2.411 -7.020 0.000) 7.422 3.085 ( -0.806 -3.172 0.000) 3.273 3.165 ( 0.106 1.591 0.000) 1.594 3.178 ( 2.390 1.571 0.000) 2.860 3.229 ( 3.314 -0.493 0.000) 3.350 3.245 ( -5.344 -7.971 0.000) 9.596 3.352 ( -0.676 -5.219 0.000) 5.262 3.401 ( 4.445 3.379 0.000) 5.583 3.494 ( 1.709 -0.011 0.000) 1.709 3.536 ( 3.204 -1.165 0.000) 3.409 3.686 ( -2.207 -3.933 0.000) 4.510 4.020 ( 1.218 1.711 0.000) 2.100 4.072 ( -1.183 1.879 0.000) 2.221 4.247 ( 2.652 -5.846 0.000) 6.420 4.259 ( 3.549 -6.506 0.000) 7.411 5.129 ( 5.915 16.280 0.000) 17.321 5.470 ( 0.674 1.353 0.000) 1.511 5.506 ( -0.640 1.111 0.000) 1.282 5.507 ( -8.173 4.004 0.000) 9.101 5.552 ( 1.324 -3.962 0.000) 4.178 5.596 ( -0.660 -1.604 0.000) 1.735 5.662 ( 0.255 -1.403 0.000) 1.426 5.675 ( -0.352 -2.766 0.000) 2.788 5.760 ( 2.615 6.430 0.000) 6.941 5.845 ( 0.014 3.051 0.000) 3.051 5.856 ( 0.001 3.238 0.000) 3.238 5.867 ( -0.201 1.528 0.000) 1.542 5.877 ( 0.155 2.760 0.000) 2.764 6.159 ( -21.823 20.795 0.000) 30.144 6.216 ( 3.132 -0.998 0.000) 3.287 6.397 ( -8.342 1.300 0.000) 8.443 6.447 ( 0.515 -2.516 0.000) 2.568 6.498 ( 4.562 -4.480 0.000) 6.394 6.504 ( -7.398 4.752 0.000) 8.793 6.636 ( 0.904 2.063 0.000) 2.252 6.682 ( 1.607 1.467 0.000) 2.176 6.691 ( -1.469 1.557 0.000) 2.141 6.715 ( -4.612 0.892 0.000) 4.698 6.847 ( -7.493 1.412 0.000) 7.625 7.110 ( 5.000 3.018 0.000) 5.841 7.293 ( -3.450 2.095 0.000) 4.036 7.380 ( 0.232 0.363 0.000) 0.430 7.396 ( -0.102 -2.296 0.000) 2.298 7.767 ( 5.480 -3.561 0.000) 6.536 7.853 ( -0.454 -2.307 0.000) 2.351 7.876 ( 1.323 -1.968 0.000) 2.371 7.923 ( -0.186 -3.911 0.000) 3.916 8.015 ( 1.829 2.087 0.000) 2.774 8.026 ( -0.422 2.017 0.000) 2.060 8.041 ( -0.574 1.141 0.000) 1.278 8.084 ( -1.252 0.210 0.000) 1.269 8.088 ( -0.055 0.711 0.000) 0.713 8.157 ( -1.752 -1.122 0.000) 2.081 8.187 ( 3.333 0.387 0.000) 3.356 8.281 ( -1.226 3.906 0.000) 4.094 8.290 ( -0.048 -1.633 0.000) 1.634 8.301 ( -0.339 -3.052 0.000) 3.071 8.487 ( 7.190 -5.572 0.000) 9.097 8.573 ( -0.333 -2.033 0.000) 2.060 9.080 ( 0.560 2.114 0.000) 2.187 9.103 ( -0.431 1.764 0.000) 1.816 9.245 ( 0.137 -1.535 0.000) 1.541 9.246 ( 0.067 -1.717 0.000) 1.718 ======================= Grid point 7 (6/45) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -6.247 6.548 0.000) 9.050 0.705 ( 6.247 6.548 0.000) 9.050 0.783 ( -4.256 9.913 0.000) 10.788 0.783 ( 4.256 9.913 0.000) 10.788 1.199 ( -17.811 6.945 0.000) 19.117 1.199 ( 17.811 6.945 0.000) 19.117 1.363 ( -0.896 -9.963 0.000) 10.003 1.363 ( 0.896 -9.963 0.000) 10.003 1.544 ( -2.762 0.632 0.000) 2.833 1.544 ( 2.762 0.632 0.000) 2.833 1.582 ( -0.342 -10.894 0.000) 10.899 1.582 ( 0.342 -10.894 0.000) 10.899 1.733 ( -1.837 3.279 0.000) 3.758 1.733 ( 1.837 3.279 0.000) 3.758 1.801 ( -0.552 -0.061 0.000) 0.556 1.801 ( 0.552 -0.061 0.000) 0.556 1.857 ( -1.007 -0.045 0.000) 1.008 1.857 ( 1.007 -0.045 0.000) 1.008 1.892 ( -1.534 -0.539 0.000) 1.626 1.892 ( 1.534 -0.539 0.000) 1.626 1.934 ( -0.678 1.407 0.000) 1.562 1.934 ( 0.678 1.407 0.000) 1.562 1.961 ( -0.844 0.705 0.000) 1.100 1.961 ( 0.844 0.705 0.000) 1.100 2.165 ( -1.344 -0.398 0.000) 1.402 2.165 ( 1.344 -0.398 0.000) 1.402 2.198 ( -0.899 -6.580 0.000) 6.641 2.198 ( 0.899 -6.580 0.000) 6.641 2.263 ( -0.598 4.420 0.000) 4.460 2.263 ( 0.598 4.420 0.000) 4.460 2.460 ( -0.400 4.467 0.000) 4.485 2.460 ( 0.400 4.467 0.000) 4.485 2.510 ( -2.743 1.413 0.000) 3.085 2.510 ( 2.743 1.413 0.000) 3.085 2.592 ( -0.145 1.322 0.000) 1.330 2.592 ( 0.145 1.322 0.000) 1.330 2.694 ( -4.230 1.222 0.000) 4.403 2.694 ( 4.230 1.222 0.000) 4.403 2.731 ( -1.491 2.682 0.000) 3.068 2.731 ( 1.491 2.682 0.000) 3.068 2.834 ( -1.141 -1.231 0.000) 1.678 2.834 ( 1.141 -1.231 0.000) 1.678 2.951 ( -0.366 -0.382 0.000) 0.529 2.951 ( 0.366 -0.382 0.000) 0.529 3.037 ( -1.763 -0.728 0.000) 1.907 3.037 ( 1.763 -0.728 0.000) 1.907 3.140 ( -4.375 -4.993 0.000) 6.639 3.140 ( 4.375 -4.993 0.000) 6.639 3.177 ( -0.307 -1.906 0.000) 1.931 3.177 ( 0.307 -1.906 0.000) 1.931 3.317 ( -3.480 -5.473 0.000) 6.485 3.317 ( 3.480 -5.473 0.000) 6.485 3.473 ( -2.972 1.571 0.000) 3.362 3.473 ( 2.972 1.571 0.000) 3.362 3.623 ( -4.651 -2.842 0.000) 5.450 3.623 ( 4.651 -2.842 0.000) 5.450 4.047 ( -1.566 1.878 0.000) 2.445 4.047 ( 1.566 1.878 0.000) 2.445 4.287 ( -0.813 -8.166 0.000) 8.207 4.287 ( 0.813 -8.166 0.000) 8.207 5.295 ( -12.060 16.343 0.000) 20.311 5.295 ( 12.060 16.343 0.000) 20.311 5.490 ( -1.073 1.054 0.000) 1.504 5.490 ( 1.073 1.054 0.000) 1.504 5.578 ( -1.321 -2.978 0.000) 3.258 5.578 ( 1.321 -2.978 0.000) 3.258 5.668 ( -0.385 -1.979 0.000) 2.016 5.668 ( 0.385 -1.979 0.000) 2.016 5.829 ( -3.587 5.542 0.000) 6.602 5.829 ( 3.587 5.542 0.000) 6.602 5.860 ( -0.566 5.253 0.000) 5.284 5.860 ( 0.566 5.253 0.000) 5.284 5.894 ( -4.070 9.104 0.000) 9.973 5.894 ( 4.070 9.104 0.000) 9.973 6.289 ( -4.724 -0.620 0.000) 4.764 6.289 ( 4.724 -0.620 0.000) 4.764 6.462 ( -1.082 -1.817 0.000) 2.114 6.462 ( 1.082 -1.817 0.000) 2.114 6.612 ( -7.073 -3.542 0.000) 7.910 6.612 ( 7.073 -3.542 0.000) 7.910 6.661 ( -1.750 2.057 0.000) 2.700 6.661 ( 1.750 2.057 0.000) 2.700 6.731 ( -4.186 1.547 0.000) 4.462 6.731 ( 4.186 1.547 0.000) 4.462 7.209 ( -5.452 2.718 0.000) 6.092 7.209 ( 5.452 2.718 0.000) 6.092 7.387 ( -0.495 -0.341 0.000) 0.601 7.387 ( 0.495 -0.341 0.000) 0.601 7.833 ( -2.065 -3.034 0.000) 3.670 7.833 ( 2.065 -3.034 0.000) 3.670 7.904 ( -1.544 -2.996 0.000) 3.371 7.904 ( 1.544 -2.996 0.000) 3.371 8.019 ( -0.053 2.276 0.000) 2.277 8.019 ( 0.053 2.276 0.000) 2.277 8.058 ( -1.634 0.985 0.000) 1.908 8.058 ( 1.634 0.985 0.000) 1.908 8.117 ( -2.392 -0.581 0.000) 2.461 8.117 ( 2.392 -0.581 0.000) 2.461 8.245 ( -2.719 2.111 0.000) 3.442 8.245 ( 2.719 2.111 0.000) 3.442 8.294 ( -0.365 -2.186 0.000) 2.216 8.294 ( 0.365 -2.186 0.000) 2.216 8.558 ( -1.683 -3.415 0.000) 3.807 8.558 ( 1.683 -3.415 0.000) 3.807 9.092 ( -0.724 1.981 0.000) 2.109 9.092 ( 0.724 1.981 0.000) 2.109 9.247 ( -0.041 -1.611 0.000) 1.612 9.247 ( 0.041 -1.611 0.000) 1.612 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 0.000 18.663 0.000) 18.663 0.856 ( 0.000 20.703 0.000) 20.703 1.083 ( 0.000 -6.016 0.000) 6.016 1.151 ( 0.000 5.607 0.000) 5.607 1.159 ( 0.000 8.813 0.000) 8.813 1.225 ( 0.000 12.655 0.000) 12.655 1.231 ( 0.000 -16.026 0.000) 16.026 1.286 ( 0.000 -9.479 0.000) 9.479 1.345 ( 0.000 -9.410 0.000) 9.410 1.425 ( 0.000 1.860 0.000) 1.860 1.476 ( 0.000 -1.685 0.000) 1.685 1.526 ( 0.000 -8.999 0.000) 8.999 1.748 ( 0.000 -2.577 0.000) 2.577 1.758 ( 0.000 -1.140 0.000) 1.140 1.815 ( 0.000 2.914 0.000) 2.914 1.834 ( 0.000 1.155 0.000) 1.155 1.839 ( 0.000 -0.421 0.000) 0.421 1.881 ( 0.000 -1.315 0.000) 1.315 1.893 ( 0.000 1.916 0.000) 1.916 1.905 ( 0.000 0.556 0.000) 0.556 1.919 ( 0.000 0.350 0.000) 0.350 1.926 ( 0.000 3.934 0.000) 3.934 1.991 ( 0.000 -4.451 0.000) 4.451 1.994 ( 0.000 3.171 0.000) 3.171 2.032 ( 0.000 -4.936 0.000) 4.936 2.087 ( 0.000 -5.905 0.000) 5.905 2.118 ( 0.000 -0.533 0.000) 0.533 2.158 ( 0.000 -2.758 0.000) 2.758 2.422 ( 0.000 3.347 0.000) 3.347 2.438 ( 0.000 12.151 0.000) 12.151 2.459 ( 0.000 -0.801 0.000) 0.801 2.540 ( 0.000 6.040 0.000) 6.040 2.565 ( 0.000 4.907 0.000) 4.907 2.595 ( 0.000 -1.948 0.000) 1.948 2.620 ( 0.000 1.328 0.000) 1.328 2.628 ( 0.000 -1.716 0.000) 1.716 2.707 ( 0.000 5.637 0.000) 5.637 2.709 ( 0.000 2.598 0.000) 2.598 2.713 ( 0.000 -1.797 0.000) 1.797 2.795 ( 0.000 -2.303 0.000) 2.303 2.807 ( 0.000 -4.291 0.000) 4.291 2.830 ( 0.000 -8.398 0.000) 8.398 2.868 ( 0.000 -2.478 0.000) 2.478 2.885 ( 0.000 -3.016 0.000) 3.016 2.920 ( 0.000 2.904 0.000) 2.904 2.994 ( 0.000 -3.606 0.000) 3.606 3.001 ( 0.000 3.965 0.000) 3.965 3.130 ( 0.000 -8.717 0.000) 8.717 3.193 ( 0.000 2.516 0.000) 2.516 3.238 ( 0.000 6.155 0.000) 6.155 3.264 ( 0.000 -4.391 0.000) 4.391 3.335 ( 0.000 -3.151 0.000) 3.151 3.429 ( 0.000 9.146 0.000) 9.146 3.464 ( 0.000 1.127 0.000) 1.127 3.491 ( 0.000 -1.703 0.000) 1.703 3.593 ( 0.000 -7.232 0.000) 7.232 4.054 ( 0.000 3.047 0.000) 3.047 4.125 ( 0.000 2.404 0.000) 2.404 4.127 ( 0.000 -4.351 0.000) 4.351 4.173 ( 0.000 -2.307 0.000) 2.307 5.337 ( 0.000 9.492 0.000) 9.492 5.457 ( 0.000 -4.104 0.000) 4.104 5.491 ( 0.000 1.716 0.000) 1.716 5.529 ( 0.000 -2.245 0.000) 2.245 5.543 ( 0.000 2.259 0.000) 2.259 5.605 ( 0.000 0.669 0.000) 0.669 5.608 ( 0.000 -3.687 0.000) 3.687 5.630 ( 0.000 -1.890 0.000) 1.890 5.867 ( 0.000 5.249 0.000) 5.249 5.889 ( 0.000 0.856 0.000) 0.856 5.891 ( 0.000 0.973 0.000) 0.973 5.911 ( 0.000 0.140 0.000) 0.140 5.956 ( 0.000 8.402 0.000) 8.402 6.122 ( 0.000 -6.071 0.000) 6.071 6.331 ( 0.000 1.498 0.000) 1.498 6.381 ( 0.000 -1.974 0.000) 1.974 6.382 ( 0.000 -3.539 0.000) 3.539 6.390 ( 0.000 -2.241 0.000) 2.241 6.665 ( 0.000 1.441 0.000) 1.441 6.681 ( 0.000 -0.124 0.000) 0.124 6.720 ( 0.000 0.427 0.000) 0.427 6.720 ( 0.000 0.509 0.000) 0.509 6.981 ( 0.000 2.762 0.000) 2.762 7.023 ( 0.000 -1.432 0.000) 1.432 7.120 ( 0.000 4.012 0.000) 4.012 7.218 ( 0.000 -5.813 0.000) 5.813 7.366 ( 0.000 1.853 0.000) 1.853 7.386 ( 0.000 -0.060 0.000) 0.060 7.752 ( 0.000 4.930 0.000) 4.930 7.818 ( 0.000 -1.141 0.000) 1.141 7.825 ( 0.000 -1.641 0.000) 1.641 7.839 ( 0.000 -3.920 0.000) 3.920 8.025 ( 0.000 0.815 0.000) 0.815 8.034 ( 0.000 -0.026 0.000) 0.026 8.084 ( 0.000 2.375 0.000) 2.375 8.097 ( 0.000 0.188 0.000) 0.188 8.130 ( 0.000 0.419 0.000) 0.419 8.138 ( 0.000 -0.395 0.000) 0.395 8.161 ( 0.000 0.791 0.000) 0.791 8.222 ( 0.000 -4.320 0.000) 4.320 8.319 ( 0.000 0.347 0.000) 0.347 8.325 ( 0.000 -0.232 0.000) 0.232 8.401 ( 0.000 5.972 0.000) 5.972 8.511 ( 0.000 -4.787 0.000) 4.787 9.131 ( 0.000 3.374 0.000) 3.374 9.150 ( 0.000 2.596 0.000) 2.596 9.197 ( 0.000 -3.057 0.000) 3.057 9.202 ( 0.000 -2.521 0.000) 2.521 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 2.943 16.190 0.000) 16.455 0.897 ( 3.927 18.321 0.000) 18.737 1.066 ( -7.792 6.594 0.000) 10.208 1.082 ( -0.911 -10.645 0.000) 10.684 1.129 ( -3.228 7.804 0.000) 8.445 1.188 ( -4.919 -9.670 0.000) 10.849 1.263 ( 3.964 11.845 0.000) 12.491 1.269 ( 0.727 -15.123 0.000) 15.141 1.359 ( 1.748 -6.951 0.000) 7.167 1.461 ( 0.873 1.487 0.000) 1.724 1.502 ( 2.462 -1.073 0.000) 2.686 1.535 ( 0.691 -6.670 0.000) 6.706 1.741 ( 0.146 0.111 0.000) 0.184 1.776 ( 1.548 -2.622 0.000) 3.045 1.795 ( -1.700 2.421 0.000) 2.958 1.836 ( -0.505 -0.108 0.000) 0.516 1.840 ( 0.381 1.119 0.000) 1.182 1.876 ( -1.382 1.358 0.000) 1.938 1.900 ( 1.297 -3.782 0.000) 3.999 1.908 ( 0.037 -0.819 0.000) 0.820 1.927 ( 1.106 3.248 0.000) 3.431 1.940 ( 0.962 4.919 0.000) 5.012 1.991 ( 0.538 3.505 0.000) 3.546 2.002 ( 0.756 -2.617 0.000) 2.724 2.057 ( 1.442 -5.603 0.000) 5.786 2.074 ( -0.437 -4.998 0.000) 5.017 2.098 ( -2.020 -1.147 0.000) 2.323 2.141 ( -1.677 -3.179 0.000) 3.594 2.428 ( -0.715 11.458 0.000) 11.481 2.432 ( 0.482 4.729 0.000) 4.754 2.473 ( 1.603 -0.412 0.000) 1.655 2.527 ( -0.452 5.033 0.000) 5.053 2.559 ( -0.838 4.139 0.000) 4.223 2.574 ( -2.416 -1.505 0.000) 2.846 2.617 ( -0.347 -0.430 0.000) 0.552 2.619 ( -0.271 -0.583 0.000) 0.643 2.703 ( -0.328 2.141 0.000) 2.165 2.726 ( 0.820 1.553 0.000) 1.756 2.739 ( 2.579 -1.126 0.000) 2.814 2.763 ( -2.697 -2.427 0.000) 3.628 2.782 ( -0.901 -1.070 0.000) 1.399 2.858 ( 2.769 -7.908 0.000) 8.379 2.864 ( -1.227 0.383 0.000) 1.285 2.929 ( 2.816 -3.418 0.000) 4.429 2.946 ( 2.273 2.550 0.000) 3.415 2.981 ( -1.142 1.737 0.000) 2.079 3.022 ( 1.803 -4.216 0.000) 4.586 3.069 ( -4.918 -7.080 0.000) 8.620 3.204 ( 0.752 2.255 0.000) 2.377 3.236 ( 0.021 4.224 0.000) 4.224 3.264 ( -0.192 -3.754 0.000) 3.759 3.285 ( -3.778 0.565 0.000) 3.820 3.466 ( 2.551 4.725 0.000) 5.370 3.491 ( 1.692 0.101 0.000) 1.695 3.507 ( 1.971 -1.454 0.000) 2.449 3.584 ( -1.029 -6.224 0.000) 6.308 4.067 ( 1.338 3.107 0.000) 3.383 4.117 ( -0.860 2.684 0.000) 2.818 4.143 ( 1.501 -4.608 0.000) 4.846 4.176 ( 0.102 -3.284 0.000) 3.285 5.379 ( 4.279 8.053 0.000) 9.119 5.477 ( 1.895 -3.403 0.000) 3.895 5.496 ( 0.452 1.291 0.000) 1.368 5.521 ( -1.112 -1.065 0.000) 1.540 5.541 ( -0.152 2.442 0.000) 2.447 5.584 ( -2.043 1.170 0.000) 2.355 5.609 ( 0.154 -3.714 0.000) 3.718 5.625 ( -0.579 -2.470 0.000) 2.537 5.875 ( 0.526 3.485 0.000) 3.524 5.885 ( -0.281 1.343 0.000) 1.372 5.895 ( 0.268 0.550 0.000) 0.612 5.908 ( -0.303 0.147 0.000) 0.337 6.005 ( 5.939 10.914 0.000) 12.425 6.171 ( 4.964 -4.672 0.000) 6.816 6.302 ( -3.383 2.757 0.000) 4.364 6.360 ( -2.767 -3.217 0.000) 4.244 6.401 ( 1.384 -1.604 0.000) 2.119 6.412 ( 3.634 -3.214 0.000) 4.851 6.645 ( -10.995 4.222 0.000) 11.777 6.674 ( 1.018 1.579 0.000) 1.879 6.688 ( -4.771 -1.033 0.000) 4.882 6.694 ( 1.401 -0.324 0.000) 1.438 6.787 ( -11.029 4.806 0.000) 12.031 6.851 ( -9.905 -1.395 0.000) 10.003 7.194 ( 5.216 5.334 0.000) 7.460 7.308 ( 4.176 -5.855 0.000) 7.191 7.344 ( -2.427 2.631 0.000) 3.580 7.380 ( -0.721 -0.794 0.000) 1.073 7.766 ( 1.544 2.742 0.000) 3.147 7.814 ( -0.497 -0.927 0.000) 1.052 7.829 ( 0.303 -2.176 0.000) 2.197 7.840 ( -0.162 -4.279 0.000) 4.282 8.049 ( 2.115 1.231 0.000) 2.447 8.062 ( 2.025 0.190 0.000) 2.034 8.078 ( -0.639 2.172 0.000) 2.264 8.094 ( -0.226 0.463 0.000) 0.516 8.104 ( -1.617 1.781 0.000) 2.406 8.146 ( -1.592 1.077 0.000) 1.923 8.153 ( 1.489 -2.734 0.000) 3.113 8.213 ( -0.989 -4.466 0.000) 4.575 8.323 ( 1.782 3.615 0.000) 4.030 8.391 ( -1.095 5.916 0.000) 6.017 8.400 ( 4.910 -3.998 0.000) 6.332 8.502 ( -1.019 -4.979 0.000) 5.082 9.135 ( 0.410 3.283 0.000) 3.308 9.149 ( -0.148 2.723 0.000) 2.727 9.199 ( 0.212 -2.968 0.000) 2.975 9.203 ( 0.053 -2.580 0.000) 2.580 ======================= Grid point 12 (9/45) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -7.306 10.625 0.000) 12.895 0.879 ( 7.306 10.625 0.000) 12.895 1.021 ( -4.787 12.992 0.000) 13.846 1.021 ( 4.787 12.992 0.000) 13.846 1.114 ( -2.336 -11.495 0.000) 11.730 1.114 ( 2.336 -11.495 0.000) 11.730 1.290 ( -0.863 -9.983 0.000) 10.020 1.290 ( 0.863 -9.983 0.000) 10.020 1.427 ( -4.217 4.547 0.000) 6.202 1.427 ( 4.217 4.547 0.000) 6.202 1.536 ( -0.859 -3.165 0.000) 3.279 1.536 ( 0.859 -3.165 0.000) 3.279 1.761 ( -1.826 1.621 0.000) 2.441 1.761 ( 1.826 1.621 0.000) 2.441 1.809 ( -1.968 -2.013 0.000) 2.815 1.809 ( 1.968 -2.013 0.000) 2.815 1.854 ( -1.080 2.377 0.000) 2.611 1.854 ( 1.080 2.377 0.000) 2.611 1.911 ( -0.061 -2.514 0.000) 2.515 1.911 ( 0.061 -2.514 0.000) 2.515 1.943 ( -0.431 4.159 0.000) 4.182 1.943 ( 0.431 4.159 0.000) 4.182 2.010 ( -0.280 2.482 0.000) 2.498 2.010 ( 0.280 2.482 0.000) 2.498 2.059 ( -1.374 -4.806 0.000) 4.998 2.059 ( 1.374 -4.806 0.000) 4.998 2.106 ( -2.138 -4.283 0.000) 4.787 2.106 ( 2.138 -4.283 0.000) 4.787 2.426 ( -0.559 8.966 0.000) 8.984 2.426 ( 0.559 8.966 0.000) 8.984 2.518 ( -2.982 -0.559 0.000) 3.034 2.518 ( 2.982 -0.559 0.000) 3.034 2.540 ( -1.437 3.367 0.000) 3.661 2.540 ( 1.437 3.367 0.000) 3.661 2.615 ( -0.058 -1.283 0.000) 1.284 2.615 ( 0.058 -1.283 0.000) 1.284 2.709 ( -1.200 0.320 0.000) 1.242 2.709 ( 1.200 0.320 0.000) 1.242 2.756 ( -0.738 -2.248 0.000) 2.366 2.756 ( 0.738 -2.248 0.000) 2.366 2.811 ( -3.815 2.499 0.000) 4.560 2.811 ( 3.815 2.499 0.000) 4.560 2.922 ( -3.596 -6.407 0.000) 7.347 2.922 ( 3.596 -6.407 0.000) 7.347 2.978 ( -0.749 -0.143 0.000) 0.763 2.978 ( 0.749 -0.143 0.000) 0.763 3.025 ( -0.824 -2.529 0.000) 2.660 3.025 ( 0.824 -2.529 0.000) 2.660 3.225 ( -1.807 2.306 0.000) 2.930 3.225 ( 1.807 2.306 0.000) 2.930 3.252 ( -0.857 -1.201 0.000) 1.476 3.252 ( 0.857 -1.201 0.000) 1.476 3.498 ( -0.775 1.627 0.000) 1.803 3.498 ( 0.775 1.627 0.000) 1.803 3.553 ( -2.342 -3.737 0.000) 4.410 3.553 ( 2.342 -3.737 0.000) 4.410 4.095 ( -1.515 3.054 0.000) 3.409 4.095 ( 1.515 3.054 0.000) 3.409 4.169 ( -1.019 -4.550 0.000) 4.662 4.169 ( 1.019 -4.550 0.000) 4.662 5.467 ( -4.401 3.504 0.000) 5.625 5.467 ( 4.401 3.504 0.000) 5.625 5.504 ( -0.547 -0.772 0.000) 0.947 5.504 ( 0.547 -0.772 0.000) 0.947 5.548 ( -1.372 1.858 0.000) 2.310 5.548 ( 1.372 1.858 0.000) 2.310 5.614 ( -0.461 -3.468 0.000) 3.498 5.614 ( 0.461 -3.468 0.000) 3.498 5.881 ( -0.171 1.999 0.000) 2.007 5.881 ( 0.171 1.999 0.000) 2.007 5.901 ( -0.430 0.253 0.000) 0.499 5.901 ( 0.430 0.253 0.000) 0.499 6.172 ( -11.017 10.540 0.000) 15.247 6.172 ( 11.017 10.540 0.000) 15.247 6.274 ( -5.736 -1.598 0.000) 5.954 6.274 ( 5.736 -1.598 0.000) 5.954 6.451 ( -5.380 2.035 0.000) 5.752 6.451 ( 5.380 2.035 0.000) 5.752 6.534 ( -9.591 -4.658 0.000) 10.662 6.534 ( 9.591 -4.658 0.000) 10.662 6.703 ( -2.253 2.042 0.000) 3.041 6.703 ( 2.253 2.042 0.000) 3.041 6.735 ( -3.461 -0.970 0.000) 3.595 6.735 ( 3.461 -0.970 0.000) 3.595 7.282 ( -4.273 4.291 0.000) 6.056 7.282 ( 4.273 4.291 0.000) 6.056 7.358 ( -1.743 -2.888 0.000) 3.373 7.358 ( 1.743 -2.888 0.000) 3.373 7.797 ( -1.478 0.047 0.000) 1.479 7.797 ( 1.478 0.047 0.000) 1.479 7.835 ( -0.344 -3.346 0.000) 3.364 7.835 ( 0.344 -3.346 0.000) 3.364 8.068 ( -0.367 1.772 0.000) 1.810 8.068 ( 0.367 1.772 0.000) 1.810 8.091 ( -0.080 0.496 0.000) 0.502 8.091 ( 0.080 0.496 0.000) 0.502 8.107 ( -2.555 1.959 0.000) 3.220 8.107 ( 2.555 1.959 0.000) 3.220 8.186 ( -1.863 -4.488 0.000) 4.859 8.186 ( 1.863 -4.488 0.000) 4.859 8.362 ( -2.077 5.490 0.000) 5.870 8.362 ( 2.077 5.490 0.000) 5.870 8.470 ( -2.683 -5.237 0.000) 5.884 8.470 ( 2.683 -5.237 0.000) 5.884 9.144 ( -0.431 3.027 0.000) 3.057 9.144 ( 0.431 3.027 0.000) 3.057 9.202 ( -0.132 -2.760 0.000) 2.763 9.202 ( 0.132 -2.760 0.000) 2.763 ======================= Grid point 25 (10/45) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 0.000 0.000 17.697) 17.697 0.416 ( 0.000 0.000 21.265) 21.265 0.693 ( 0.000 0.000 34.619) 34.619 1.041 ( 0.000 0.000 3.667) 3.667 1.118 ( 0.000 0.000 12.261) 12.261 1.351 ( 0.000 0.000 -0.354) 0.354 1.528 ( 0.000 0.000 -6.790) 6.790 1.530 ( 0.000 0.000 -7.413) 7.413 1.563 ( 0.000 0.000 3.305) 3.305 1.578 ( 0.000 0.000 3.473) 3.473 1.649 ( 0.000 0.000 -0.712) 0.712 1.660 ( 0.000 0.000 -4.504) 4.504 1.686 ( 0.000 0.000 -4.501) 4.501 1.708 ( 0.000 0.000 1.777) 1.777 1.734 ( 0.000 0.000 0.868) 0.868 1.739 ( 0.000 0.000 -4.154) 4.154 1.776 ( 0.000 0.000 -3.458) 3.458 1.817 ( 0.000 0.000 -0.506) 0.506 1.874 ( 0.000 0.000 -0.289) 0.289 1.898 ( 0.000 0.000 -1.781) 1.781 1.932 ( 0.000 0.000 -2.355) 2.355 1.970 ( 0.000 0.000 -1.926) 1.926 1.998 ( 0.000 0.000 4.485) 4.485 2.071 ( 0.000 0.000 -5.433) 5.433 2.093 ( 0.000 0.000 6.808) 6.808 2.163 ( 0.000 0.000 2.170) 2.170 2.242 ( 0.000 0.000 -4.410) 4.410 2.278 ( 0.000 0.000 1.874) 1.874 2.296 ( 0.000 0.000 -1.241) 1.241 2.306 ( 0.000 0.000 -1.395) 1.395 2.360 ( 0.000 0.000 -4.762) 4.762 2.363 ( 0.000 0.000 3.671) 3.671 2.450 ( 0.000 0.000 3.689) 3.689 2.527 ( 0.000 0.000 -3.761) 3.761 2.558 ( 0.000 0.000 1.286) 1.286 2.563 ( 0.000 0.000 -3.902) 3.902 2.590 ( 0.000 0.000 -0.396) 0.396 2.631 ( 0.000 0.000 0.441) 0.441 2.707 ( 0.000 0.000 2.412) 2.412 2.834 ( 0.000 0.000 1.836) 1.836 2.879 ( 0.000 0.000 -5.669) 5.669 2.917 ( 0.000 0.000 0.833) 0.833 2.943 ( 0.000 0.000 1.916) 1.916 2.967 ( 0.000 0.000 -1.227) 1.227 3.007 ( 0.000 0.000 -5.444) 5.444 3.035 ( 0.000 0.000 -6.015) 6.015 3.075 ( 0.000 0.000 -2.580) 2.580 3.101 ( 0.000 0.000 -1.814) 1.814 3.138 ( 0.000 0.000 -0.300) 0.300 3.272 ( 0.000 0.000 3.294) 3.294 3.291 ( 0.000 0.000 4.044) 4.044 3.357 ( 0.000 0.000 -3.390) 3.390 3.397 ( 0.000 0.000 -4.398) 4.398 3.428 ( 0.000 0.000 0.757) 0.757 3.549 ( 0.000 0.000 3.189) 3.189 3.710 ( 0.000 0.000 -3.467) 3.467 4.019 ( 0.000 0.000 2.819) 2.819 4.111 ( 0.000 0.000 4.974) 4.974 4.220 ( 0.000 0.000 -0.143) 0.143 4.269 ( 0.000 0.000 -1.331) 1.331 4.930 ( 0.000 0.000 4.337) 4.337 5.068 ( 0.000 0.000 2.965) 2.965 5.454 ( 0.000 0.000 -0.469) 0.469 5.539 ( 0.000 0.000 -0.525) 0.525 5.573 ( 0.000 0.000 -1.862) 1.862 5.609 ( 0.000 0.000 -0.538) 0.538 5.630 ( 0.000 0.000 -2.366) 2.366 5.636 ( 0.000 0.000 -5.384) 5.384 5.667 ( 0.000 0.000 -4.985) 4.985 5.694 ( 0.000 0.000 -5.098) 5.098 5.725 ( 0.000 0.000 -4.013) 4.013 5.812 ( 0.000 0.000 -2.952) 2.952 5.920 ( 0.000 0.000 6.358) 6.358 6.241 ( 0.000 0.000 3.738) 3.738 6.348 ( 0.000 0.000 1.351) 1.351 6.396 ( 0.000 0.000 5.556) 5.556 6.494 ( 0.000 0.000 0.993) 0.993 6.495 ( 0.000 0.000 -1.205) 1.205 6.510 ( 0.000 0.000 0.521) 0.521 6.629 ( 0.000 0.000 -1.828) 1.828 6.655 ( 0.000 0.000 0.792) 0.792 6.701 ( 0.000 0.000 0.403) 0.403 6.792 ( 0.000 0.000 5.660) 5.660 6.812 ( 0.000 0.000 -7.900) 7.900 7.049 ( 0.000 0.000 1.961) 1.961 7.376 ( 0.000 0.000 0.564) 0.564 7.426 ( 0.000 0.000 -2.735) 2.735 7.445 ( 0.000 0.000 1.835) 1.835 7.540 ( 0.000 0.000 -2.745) 2.745 7.772 ( 0.000 0.000 -2.997) 2.997 7.893 ( 0.000 0.000 1.595) 1.595 7.901 ( 0.000 0.000 0.737) 0.737 7.968 ( 0.000 0.000 -0.861) 0.861 8.044 ( 0.000 0.000 1.566) 1.566 8.073 ( 0.000 0.000 2.919) 2.919 8.074 ( 0.000 0.000 -3.848) 3.848 8.088 ( 0.000 0.000 -1.951) 1.951 8.132 ( 0.000 0.000 3.065) 3.065 8.184 ( 0.000 0.000 -0.490) 0.490 8.229 ( 0.000 0.000 7.845) 7.845 8.334 ( 0.000 0.000 0.429) 0.429 8.380 ( 0.000 0.000 2.984) 2.984 8.493 ( 0.000 0.000 -9.198) 9.198 9.057 ( 0.000 0.000 -5.548) 5.548 9.086 ( 0.000 0.000 3.027) 3.027 9.114 ( 0.000 0.000 2.182) 2.182 9.246 ( 0.000 0.000 -2.067) 2.067 9.335 ( 0.000 0.000 -0.088) 0.088 ======================= Grid point 26 (11/45) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 13.262 0.000 11.922) 17.833 0.534 ( 11.199 0.000 15.694) 19.280 0.871 ( 15.487 0.000 23.829) 28.419 0.959 ( -8.508 0.000 5.233) 9.989 1.014 ( -9.183 0.000 10.988) 14.320 1.378 ( 2.571 0.000 -0.858) 2.710 1.466 ( -7.946 0.000 -2.387) 8.297 1.495 ( -3.067 0.000 -4.672) 5.588 1.565 ( 0.409 0.000 3.856) 3.877 1.592 ( 1.559 0.000 -0.265) 1.581 1.673 ( -3.361 0.000 2.067) 3.946 1.674 ( -1.484 0.000 -3.212) 3.538 1.679 ( 2.936 0.000 -1.951) 3.525 1.687 ( 2.029 0.000 -3.833) 4.337 1.728 ( -0.442 0.000 0.145) 0.465 1.752 ( 0.491 0.000 -3.991) 4.021 1.785 ( 1.432 0.000 -4.347) 4.577 1.845 ( 1.813 0.000 -1.627) 2.436 1.866 ( -2.089 0.000 -0.520) 2.153 1.883 ( 0.909 0.000 -1.250) 1.546 1.928 ( -0.385 0.000 -1.577) 1.624 1.939 ( -2.341 0.000 -3.364) 4.099 1.976 ( -1.233 0.000 3.918) 4.107 2.083 ( -5.489 0.000 6.625) 8.603 2.097 ( 2.899 0.000 2.736) 3.986 2.146 ( 4.284 0.000 -0.357) 4.299 2.238 ( -1.662 0.000 0.312) 1.691 2.242 ( -2.155 0.000 -2.416) 3.238 2.303 ( 0.295 0.000 0.092) 0.309 2.345 ( 2.742 0.000 -1.071) 2.944 2.346 ( -1.718 0.000 2.968) 3.430 2.385 ( 2.882 0.000 -3.954) 4.893 2.451 ( -1.235 0.000 0.647) 1.394 2.508 ( -2.549 0.000 -0.877) 2.695 2.559 ( 2.214 0.000 -3.271) 3.949 2.572 ( 1.279 0.000 0.860) 1.541 2.595 ( 0.343 0.000 -0.089) 0.354 2.643 ( 1.224 0.000 -1.400) 1.860 2.721 ( 0.380 0.000 0.179) 0.420 2.827 ( -7.483 0.000 -0.203) 7.485 2.830 ( -0.102 0.000 1.753) 1.756 2.889 ( 1.014 0.000 -2.692) 2.876 2.907 ( -3.547 0.000 1.806) 3.981 2.934 ( -1.316 0.000 -3.609) 3.841 3.037 ( 1.478 0.000 -3.817) 4.093 3.063 ( -0.325 0.000 -1.732) 1.762 3.091 ( -1.079 0.000 -1.561) 1.898 3.111 ( 0.024 0.000 -1.882) 1.882 3.185 ( 7.435 0.000 -8.618) 11.383 3.295 ( 0.535 0.000 -0.308) 0.617 3.318 ( 3.808 0.000 1.730) 4.183 3.366 ( 0.306 0.000 2.661) 2.678 3.397 ( -0.264 0.000 -3.362) 3.372 3.442 ( -0.801 0.000 -2.566) 2.688 3.585 ( 3.837 0.000 1.586) 4.152 3.696 ( -1.611 0.000 -2.908) 3.324 4.031 ( 1.282 0.000 2.999) 3.261 4.096 ( -1.492 0.000 4.544) 4.783 4.294 ( 3.337 0.000 -3.283) 4.681 4.307 ( 4.710 0.000 -8.026) 9.306 4.948 ( 1.898 0.000 4.154) 4.567 5.045 ( -2.329 0.000 3.199) 3.957 5.464 ( 1.113 0.000 -0.408) 1.185 5.523 ( -1.514 0.000 -0.453) 1.581 5.584 ( 0.968 0.000 -1.971) 2.196 5.605 ( -0.298 0.000 -1.743) 1.768 5.639 ( 0.192 0.000 -4.545) 4.549 5.645 ( 1.466 0.000 -2.503) 2.901 5.657 ( -0.687 0.000 -4.477) 4.530 5.690 ( -0.528 0.000 -4.494) 4.525 5.748 ( 2.042 0.000 -3.964) 4.459 5.806 ( -0.718 0.000 -3.226) 3.305 5.932 ( 1.386 0.000 7.418) 7.546 6.126 ( -11.110 0.000 11.369) 15.896 6.293 ( 1.476 0.000 5.216) 5.421 6.407 ( -2.114 0.000 2.758) 3.475 6.490 ( -0.021 0.000 0.856) 0.856 6.497 ( -0.202 0.000 -0.284) 0.349 6.542 ( 3.600 0.000 -1.063) 3.754 6.622 ( 1.087 0.000 0.850) 1.380 6.668 ( 0.948 0.000 1.166) 1.503 6.697 ( -0.932 0.000 0.215) 0.957 6.755 ( -5.703 0.000 -6.638) 8.751 6.755 ( -3.168 0.000 5.957) 6.747 7.090 ( 4.736 0.000 1.580) 4.993 7.314 ( -6.141 0.000 1.699) 6.372 7.381 ( 0.620 0.000 0.775) 0.993 7.427 ( -1.609 0.000 1.740) 2.370 7.748 ( 11.070 0.000 -10.224) 15.069 7.809 ( 3.310 0.000 -2.739) 4.296 7.893 ( -0.205 0.000 0.262) 0.332 7.894 ( -0.865 0.000 0.121) 0.873 7.973 ( 0.865 0.000 -1.227) 1.501 8.043 ( -2.057 0.000 -1.835) 2.756 8.054 ( 0.504 0.000 2.599) 2.647 8.087 ( 1.465 0.000 2.363) 2.781 8.102 ( -0.524 0.000 0.680) 0.858 8.135 ( 1.855 0.000 -2.095) 2.799 8.166 ( -1.911 0.000 -0.206) 1.922 8.223 ( -0.968 0.000 3.185) 3.329 8.343 ( 0.835 0.000 0.910) 1.235 8.375 ( -0.585 0.000 2.674) 2.737 8.525 ( 3.660 0.000 -4.754) 6.000 8.866 ( -15.689 0.000 7.431) 17.360 9.098 ( 0.405 0.000 3.133) 3.159 9.112 ( -0.275 0.000 2.348) 2.365 9.244 ( -0.223 0.000 -1.950) 1.963 9.255 ( -2.487 0.000 -0.103) 2.489 ======================= Grid point 27 (12/45) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -14.900 0.000 8.694) 17.251 0.756 ( 14.900 0.000 8.694) 17.251 0.760 ( -12.586 0.000 9.231) 15.609 0.760 ( 12.586 0.000 9.231) 15.609 1.221 ( -17.586 0.000 10.490) 20.478 1.221 ( 17.586 0.000 10.490) 20.478 1.434 ( -3.433 0.000 -2.625) 4.322 1.434 ( 3.433 0.000 -2.625) 4.322 1.606 ( -3.493 0.000 2.189) 4.123 1.606 ( 3.493 0.000 2.189) 4.123 1.633 ( -2.676 0.000 -1.621) 3.128 1.633 ( 2.676 0.000 -1.621) 3.128 1.716 ( -1.081 0.000 -2.292) 2.535 1.716 ( 1.081 0.000 -2.292) 2.535 1.734 ( -2.599 0.000 -3.698) 4.520 1.734 ( 2.599 0.000 -3.698) 4.520 1.813 ( -1.577 0.000 -4.123) 4.415 1.813 ( 1.577 0.000 -4.123) 4.415 1.904 ( -1.460 0.000 -2.853) 3.204 1.904 ( 1.460 0.000 -2.853) 3.204 1.906 ( -2.189 0.000 0.346) 2.216 1.906 ( 2.189 0.000 0.346) 2.216 1.995 ( -3.654 0.000 5.635) 6.716 1.995 ( 3.654 0.000 5.635) 6.716 2.166 ( -4.226 0.000 2.894) 5.122 2.166 ( 4.226 0.000 2.894) 5.122 2.216 ( -2.590 0.000 -2.055) 3.306 2.216 ( 2.590 0.000 -2.055) 3.306 2.314 ( -1.266 0.000 1.255) 1.782 2.314 ( 1.266 0.000 1.255) 1.782 2.401 ( -3.311 0.000 -1.200) 3.522 2.401 ( 3.311 0.000 -1.200) 3.522 2.449 ( -3.569 0.000 -1.531) 3.883 2.449 ( 3.569 0.000 -1.531) 3.883 2.593 ( -0.749 0.000 0.363) 0.832 2.593 ( 0.749 0.000 0.363) 0.832 2.639 ( -3.989 0.000 -4.385) 5.928 2.639 ( 3.989 0.000 -4.385) 5.928 2.720 ( -1.627 0.000 1.579) 2.268 2.720 ( 1.627 0.000 1.579) 2.268 2.847 ( -2.298 0.000 1.706) 2.862 2.847 ( 2.298 0.000 1.706) 2.862 2.912 ( -1.231 0.000 -3.482) 3.694 2.912 ( 1.231 0.000 -3.482) 3.694 3.071 ( -0.976 0.000 -1.318) 1.640 3.071 ( 0.976 0.000 -1.318) 1.640 3.078 ( -2.660 0.000 -1.271) 2.948 3.078 ( 2.660 0.000 -1.271) 2.948 3.283 ( -2.825 0.000 -4.674) 5.461 3.283 ( 2.825 0.000 -4.674) 5.461 3.376 ( -2.254 0.000 -0.876) 2.418 3.376 ( 2.254 0.000 -0.876) 2.418 3.396 ( -3.307 0.000 -0.463) 3.340 3.396 ( 3.307 0.000 -0.463) 3.340 3.652 ( -3.153 0.000 -0.720) 3.234 3.652 ( 3.153 0.000 -0.720) 3.234 4.063 ( -2.009 0.000 3.644) 4.161 4.063 ( 2.009 0.000 3.644) 4.161 4.340 ( -1.227 0.000 -7.314) 7.416 4.340 ( 1.227 0.000 -7.314) 7.416 4.994 ( -2.947 0.000 3.700) 4.731 4.994 ( 2.947 0.000 3.700) 4.731 5.491 ( -1.804 0.000 -0.371) 1.842 5.491 ( 1.804 0.000 -0.371) 1.842 5.598 ( -0.543 0.000 -2.382) 2.443 5.598 ( 0.543 0.000 -2.382) 2.443 5.645 ( -0.576 0.000 -3.986) 4.028 5.645 ( 0.576 0.000 -3.986) 4.028 5.673 ( -1.349 0.000 -3.260) 3.528 5.673 ( 1.349 0.000 -3.260) 3.528 5.784 ( -1.683 0.000 -3.685) 4.051 5.784 ( 1.683 0.000 -3.685) 4.051 5.982 ( -4.702 0.000 10.623) 11.617 5.982 ( 4.702 0.000 10.623) 11.617 6.346 ( -3.749 0.000 3.806) 5.342 6.346 ( 3.749 0.000 3.806) 5.342 6.492 ( -0.238 0.000 0.475) 0.531 6.492 ( 0.238 0.000 0.475) 0.531 6.636 ( -6.471 0.000 -3.818) 7.513 6.636 ( 6.471 0.000 -3.818) 7.513 6.661 ( -2.384 0.000 1.333) 2.731 6.661 ( 2.384 0.000 1.333) 2.731 6.700 ( -2.281 0.000 3.036) 3.798 6.700 ( 2.281 0.000 3.036) 3.798 7.199 ( -6.541 0.000 1.433) 6.697 7.199 ( 6.541 0.000 1.433) 6.697 7.399 ( -1.310 0.000 1.291) 1.839 7.399 ( 1.310 0.000 1.291) 1.839 7.865 ( -2.448 0.000 -1.431) 2.836 7.865 ( 2.448 0.000 -1.431) 2.836 7.869 ( -3.088 0.000 -4.020) 5.069 7.869 ( 3.088 0.000 -4.020) 5.069 8.002 ( -2.112 0.000 -1.308) 2.484 8.002 ( 2.112 0.000 -1.308) 2.484 8.074 ( -1.743 0.000 2.696) 3.210 8.074 ( 1.743 0.000 2.696) 3.210 8.124 ( -2.416 0.000 0.923) 2.586 8.124 ( 2.416 0.000 0.923) 2.586 8.188 ( -2.864 0.000 -3.249) 4.331 8.188 ( 2.864 0.000 -3.249) 4.331 8.360 ( -0.978 0.000 1.869) 2.109 8.360 ( 0.978 0.000 1.869) 2.109 8.637 ( -9.067 0.000 4.317) 10.042 8.637 ( 9.067 0.000 4.317) 10.042 9.105 ( -0.397 0.000 2.878) 2.906 9.105 ( 0.397 0.000 2.878) 2.906 9.241 ( -0.136 0.000 -2.103) 2.107 9.241 ( 0.136 0.000 -2.103) 2.107 ======================= Grid point 30 (13/45) ======================= q-point: ( 0.00 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 0.000 11.560 13.912) 18.088 0.521 ( 0.000 14.602 12.091) 18.958 0.956 ( 0.000 19.841 22.039) 29.654 1.089 ( 0.000 4.374 3.931) 5.881 1.147 ( 0.000 3.846 11.794) 12.406 1.373 ( 0.000 -0.711 -1.004) 1.230 1.411 ( 0.000 -10.903 -7.708) 13.353 1.438 ( 0.000 -9.371 3.381) 9.962 1.453 ( 0.000 -3.448 -4.408) 5.596 1.501 ( 0.000 -5.428 5.400) 7.657 1.583 ( 0.000 -6.748 1.555) 6.924 1.628 ( 0.000 -1.384 0.826) 1.612 1.738 ( 0.000 1.694 0.071) 1.695 1.741 ( 0.000 3.977 -3.603) 5.367 1.767 ( 0.000 1.577 -3.255) 3.617 1.782 ( 0.000 1.553 -2.360) 2.826 1.806 ( 0.000 0.417 -4.104) 4.125 1.819 ( 0.000 3.878 -1.021) 4.010 1.859 ( 0.000 -0.937 0.382) 1.012 1.880 ( 0.000 -4.085 -2.429) 4.752 1.931 ( 0.000 0.943 1.211) 1.534 1.984 ( 0.000 0.522 -0.724) 0.892 1.995 ( 0.000 0.073 1.381) 1.383 2.060 ( 0.000 -0.923 -3.041) 3.178 2.090 ( 0.000 -3.893 4.315) 5.812 2.175 ( 0.000 -5.387 -3.133) 6.232 2.184 ( 0.000 5.223 6.237) 8.135 2.234 ( 0.000 -5.652 0.003) 5.652 2.261 ( 0.000 1.356 -2.185) 2.572 2.281 ( 0.000 0.372 -0.907) 0.980 2.390 ( 0.000 1.776 -4.982) 5.289 2.448 ( 0.000 4.006 1.336) 4.222 2.492 ( 0.000 4.573 3.053) 5.498 2.544 ( 0.000 0.241 -2.663) 2.673 2.570 ( 0.000 4.894 -2.977) 5.728 2.585 ( 0.000 2.512 0.987) 2.699 2.627 ( 0.000 0.868 -2.111) 2.282 2.699 ( 0.000 -0.132 1.859) 1.864 2.710 ( 0.000 5.928 -1.070) 6.024 2.769 ( 0.000 -6.256 -4.047) 7.451 2.884 ( 0.000 -1.752 0.408) 1.799 2.887 ( 0.000 4.163 2.366) 4.788 2.930 ( 0.000 -3.187 -0.216) 3.194 2.945 ( 0.000 -3.111 0.062) 3.111 2.980 ( 0.000 -2.754 -4.872) 5.597 3.047 ( 0.000 -3.954 -1.005) 4.080 3.063 ( 0.000 3.920 -4.238) 5.773 3.095 ( 0.000 -10.611 5.254) 11.840 3.142 ( 0.000 -0.135 -1.958) 1.963 3.190 ( 0.000 6.993 -5.015) 8.605 3.341 ( 0.000 -3.126 -1.450) 3.447 3.346 ( 0.000 -2.286 0.517) 2.344 3.381 ( 0.000 2.678 1.962) 3.319 3.437 ( 0.000 0.362 0.385) 0.529 3.519 ( 0.000 -2.483 1.008) 2.680 3.673 ( 0.000 -3.792 -3.248) 4.993 4.033 ( 0.000 1.373 2.591) 2.932 4.125 ( 0.000 1.003 3.756) 3.887 4.211 ( 0.000 -0.899 0.196) 0.920 4.221 ( 0.000 -3.913 0.124) 3.915 5.078 ( 0.000 12.397 0.747) 12.419 5.404 ( 0.000 15.172 -12.111) 19.413 5.459 ( 0.000 0.573 -0.784) 0.971 5.533 ( 0.000 -3.721 -0.713) 3.789 5.534 ( 0.000 -0.218 -1.807) 1.820 5.567 ( 0.000 -2.313 -1.073) 2.550 5.623 ( 0.000 -1.624 -3.787) 4.120 5.660 ( 0.000 -2.227 -2.003) 2.996 5.663 ( 0.000 2.851 -6.070) 6.706 5.706 ( 0.000 3.553 -7.118) 7.956 5.770 ( 0.000 2.530 -6.170) 6.668 5.831 ( 0.000 1.187 -4.189) 4.354 5.958 ( 0.000 3.920 6.983) 8.008 6.235 ( 0.000 -0.631 4.040) 4.089 6.380 ( 0.000 -1.142 4.353) 4.501 6.441 ( 0.000 -4.370 -1.256) 4.547 6.449 ( 0.000 -3.226 0.250) 3.235 6.475 ( 0.000 -2.786 0.309) 2.803 6.501 ( 0.000 9.751 -6.399) 11.664 6.665 ( 0.000 2.383 -2.129) 3.196 6.678 ( 0.000 1.417 0.416) 1.477 6.703 ( 0.000 0.151 -0.248) 0.290 6.846 ( 0.000 4.680 1.497) 4.913 6.850 ( 0.000 3.232 -6.119) 6.920 7.069 ( 0.000 2.069 2.009) 2.883 7.347 ( 0.000 -5.709 0.623) 5.743 7.384 ( 0.000 -0.420 0.814) 0.915 7.393 ( 0.000 -2.122 -0.505) 2.181 7.621 ( 0.000 5.142 -2.199) 5.592 7.813 ( 0.000 2.467 -5.601) 6.120 7.879 ( 0.000 -1.782 0.704) 1.916 7.887 ( 0.000 -0.556 2.166) 2.237 7.948 ( 0.000 -1.436 1.473) 2.057 8.033 ( 0.000 -1.752 -2.634) 3.163 8.070 ( 0.000 0.410 -0.490) 0.639 8.089 ( 0.000 0.795 -2.508) 2.631 8.093 ( 0.000 0.805 2.421) 2.552 8.124 ( 0.000 -0.661 2.605) 2.688 8.184 ( 0.000 0.605 -1.432) 1.555 8.264 ( 0.000 2.731 6.984) 7.498 8.341 ( 0.000 -0.098 0.624) 0.631 8.352 ( 0.000 -1.816 1.958) 2.671 8.513 ( 0.000 1.389 -4.843) 5.039 8.838 ( 0.000 -15.651 13.419) 20.616 9.098 ( 0.000 1.262 2.291) 2.616 9.125 ( 0.000 1.111 1.690) 2.023 9.230 ( 0.000 -1.984 -0.475) 2.040 9.238 ( 0.000 -2.986 -0.596) 3.045 ======================= Grid point 31 (14/45) ======================= q-point: ( 0.25 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 9.672 8.270 12.448) 17.801 0.622 ( 9.994 11.958 8.412) 17.710 1.005 ( -8.464 4.180 5.191) 10.773 1.021 ( -2.667 8.190 10.080) 13.258 1.095 ( 3.776 11.747 16.891) 20.918 1.352 ( -1.980 -5.187 -0.649) 5.589 1.388 ( -1.657 -10.371 -2.943) 10.907 1.438 ( -2.001 -1.328 -0.895) 2.563 1.471 ( 2.216 -7.817 -1.490) 8.261 1.510 ( 0.493 -3.884 3.277) 5.106 1.576 ( -0.585 -6.050 0.584) 6.106 1.613 ( -1.596 -1.135 0.379) 1.995 1.740 ( 0.818 1.148 -2.350) 2.740 1.752 ( 0.738 2.999 0.778) 3.185 1.774 ( 0.392 1.289 -2.979) 3.270 1.790 ( -0.110 3.461 -0.297) 3.476 1.803 ( -0.256 -0.987 -3.476) 3.622 1.831 ( 1.730 3.118 -1.369) 3.820 1.857 ( 0.456 -0.016 -1.504) 1.572 1.882 ( -0.644 -1.056 -1.891) 2.259 1.934 ( 0.025 0.017 1.626) 1.626 1.958 ( -1.593 0.856 -1.324) 2.241 1.986 ( -0.248 0.854 2.062) 2.245 2.062 ( -2.400 -0.999 4.454) 5.157 2.096 ( 2.903 -2.570 -3.676) 5.344 2.165 ( -0.889 -5.736 -2.988) 6.528 2.190 ( 0.849 2.834 5.398) 6.156 2.224 ( -0.785 -4.616 -0.058) 4.683 2.262 ( -0.329 0.605 -0.145) 0.704 2.271 ( -1.083 0.864 -0.742) 1.572 2.412 ( 2.225 1.672 -4.782) 5.532 2.454 ( 0.717 4.224 1.253) 4.464 2.492 ( -0.518 3.743 1.832) 4.199 2.520 ( -1.943 0.156 -3.792) 4.263 2.565 ( -0.750 3.649 -1.553) 4.036 2.587 ( -0.015 1.623 -0.066) 1.625 2.639 ( 2.064 1.927 -2.203) 3.582 2.691 ( 0.063 2.897 -0.054) 2.898 2.732 ( 0.285 2.216 -0.558) 2.303 2.751 ( -1.766 -3.769 -1.554) 4.443 2.857 ( -1.648 -1.333 1.779) 2.767 2.874 ( -1.528 1.736 0.863) 2.468 2.919 ( 0.555 -0.474 -1.815) 1.956 2.943 ( 0.629 -1.718 -0.498) 1.895 3.016 ( 0.239 -0.916 -2.595) 2.762 3.033 ( -1.554 -2.373 -1.626) 3.270 3.111 ( 1.573 -3.805 1.829) 4.506 3.127 ( 5.300 -2.689 -4.306) 7.339 3.147 ( 1.401 -0.296 -2.446) 2.834 3.180 ( 0.075 0.787 -1.663) 1.841 3.300 ( -3.794 -4.265 3.353) 6.620 3.311 ( -2.337 -3.908 -2.786) 5.338 3.430 ( 2.577 2.298 1.586) 3.799 3.454 ( 1.204 0.558 -3.342) 3.595 3.555 ( 3.530 -2.455 1.240) 4.475 3.659 ( -1.431 -3.559 -2.583) 4.625 4.046 ( 1.382 1.445 2.693) 3.354 4.111 ( -1.445 1.217 3.623) 4.085 4.239 ( 1.831 -4.288 -1.135) 4.799 4.240 ( 2.062 -3.557 -0.993) 4.230 5.114 ( 3.966 13.309 -0.438) 13.894 5.344 ( -6.009 15.627 -10.043) 19.524 5.468 ( 0.963 0.474 -0.793) 1.335 5.518 ( -1.301 -0.366 -0.774) 1.557 5.546 ( 0.992 -3.442 -1.123) 3.754 5.572 ( 0.109 -1.996 -1.760) 2.664 5.626 ( 0.484 -1.489 -3.752) 4.065 5.653 ( -0.600 -1.546 -2.532) 3.027 5.679 ( 1.337 2.770 -5.708) 6.483 5.711 ( 0.139 3.231 -6.982) 7.695 5.780 ( 1.050 2.083 -5.636) 6.100 5.823 ( -0.803 1.194 -4.426) 4.654 5.980 ( 2.518 4.858 7.862) 9.579 6.215 ( -5.714 4.548 4.277) 8.463 6.317 ( -3.335 2.763 5.602) 7.081 6.412 ( -4.626 0.927 0.923) 4.807 6.455 ( 0.745 -2.970 0.227) 3.070 6.462 ( -0.013 -1.393 -1.496) 2.044 6.492 ( 2.537 -3.704 -0.423) 4.509 6.653 ( 0.858 2.222 0.991) 2.580 6.673 ( -3.597 -1.419 -3.212) 5.026 6.698 ( 1.371 1.662 1.626) 2.699 6.766 ( -4.701 2.355 2.844) 5.978 6.815 ( -4.062 3.068 -0.290) 5.098 7.117 ( 4.855 2.633 1.254) 5.664 7.311 ( -3.767 -0.080 0.998) 3.898 7.381 ( 0.286 -0.223 0.183) 0.406 7.404 ( -0.347 -2.611 0.692) 2.723 7.712 ( 6.957 -0.650 -4.213) 8.159 7.852 ( 0.145 0.341 -2.461) 2.489 7.871 ( 2.292 -1.059 -2.152) 3.317 7.906 ( 1.428 1.189 -0.434) 1.908 7.942 ( -0.011 -2.426 1.061) 2.648 8.031 ( -1.788 -0.306 -3.417) 3.869 8.062 ( 0.367 0.801 2.537) 2.686 8.100 ( 0.471 -0.012 -0.210) 0.516 8.103 ( 1.064 0.467 1.800) 2.142 8.117 ( 0.273 -1.303 -1.102) 1.728 8.168 ( -1.456 0.222 -1.376) 2.015 8.232 ( -2.830 0.128 0.730) 2.926 8.360 ( 1.428 1.609 2.306) 3.154 8.372 ( 1.461 0.297 5.315) 5.520 8.527 ( 1.993 0.014 -3.226) 3.792 8.739 ( -8.411 -9.402 12.039) 17.438 9.106 ( 0.596 1.056 2.411) 2.699 9.123 ( -0.255 1.127 1.789) 2.130 9.226 ( -0.287 -1.922 -0.719) 2.073 9.232 ( -0.314 -1.446 -2.039) 2.520 ======================= Grid point 32 (15/45) ======================= q-point: (-0.50 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -11.235 5.035 7.268) 14.297 0.811 ( 11.235 5.035 7.268) 14.297 0.836 ( -11.787 7.655 7.860) 16.104 0.836 ( 11.787 7.655 7.860) 16.104 1.276 ( -9.173 2.813 6.432) 11.551 1.276 ( 9.173 2.813 6.432) 11.551 1.374 ( -1.201 -5.510 1.114) 5.749 1.374 ( 1.201 -5.510 1.114) 5.749 1.510 ( -1.402 -6.637 -1.181) 6.886 1.510 ( 1.402 -6.637 -1.181) 6.886 1.581 ( -1.491 -1.873 0.185) 2.401 1.581 ( 1.491 -1.873 0.185) 2.401 1.762 ( -1.260 0.482 -2.270) 2.640 1.762 ( 1.260 0.482 -2.270) 2.640 1.772 ( -1.351 2.818 0.930) 3.261 1.772 ( 1.351 2.818 0.930) 3.261 1.826 ( -2.351 2.002 -2.720) 4.114 1.826 ( 2.351 2.002 -2.720) 4.114 1.870 ( -0.433 -0.425 -1.814) 1.913 1.870 ( 0.433 -0.425 -1.814) 1.913 1.938 ( -0.755 0.688 0.970) 1.409 1.938 ( 0.755 0.688 0.970) 1.409 2.012 ( -2.759 1.248 2.967) 4.239 2.012 ( 2.759 1.248 2.967) 4.239 2.142 ( -1.853 -5.258 -3.254) 6.455 2.142 ( 1.853 -5.258 -3.254) 6.455 2.212 ( -0.945 -1.571 1.972) 2.693 2.212 ( 0.945 -1.571 1.972) 2.693 2.253 ( -0.172 1.219 0.714) 1.423 2.253 ( 0.172 1.219 0.714) 1.423 2.460 ( -2.486 2.496 -3.129) 4.712 2.460 ( 2.486 2.496 -3.129) 4.712 2.480 ( -1.994 2.760 0.078) 3.406 2.480 ( 1.994 2.760 0.078) 3.406 2.574 ( -1.384 0.512 -2.447) 2.858 2.574 ( 1.384 0.512 -2.447) 2.858 2.682 ( -1.940 2.791 -1.536) 3.730 2.682 ( 1.940 2.791 -1.536) 3.730 2.725 ( -0.613 0.798 1.143) 1.522 2.725 ( 0.613 0.798 1.143) 1.522 2.850 ( -0.740 -1.000 0.118) 1.250 2.850 ( 0.740 -1.000 0.118) 1.250 2.945 ( -1.375 1.954 -0.348) 2.414 2.945 ( 1.375 1.954 -0.348) 2.414 3.009 ( -0.616 -1.988 -2.094) 2.952 3.009 ( 0.616 -1.988 -2.094) 2.952 3.133 ( -0.986 1.800 -2.295) 3.079 3.133 ( 0.986 1.800 -2.295) 3.079 3.220 ( -4.357 -8.196 4.516) 10.323 3.220 ( 4.357 -8.196 4.516) 10.323 3.250 ( -4.800 -3.556 -5.416) 8.063 3.250 ( 4.800 -3.556 -5.416) 8.063 3.460 ( -0.717 1.830 -1.471) 2.455 3.460 ( 0.717 1.830 -1.471) 2.455 3.620 ( -3.016 -3.027 -0.608) 4.316 3.620 ( 3.016 -3.027 -0.608) 4.316 4.078 ( -1.980 1.441 3.101) 3.951 4.078 ( 1.980 1.441 3.101) 3.951 4.261 ( -0.231 -5.146 -2.085) 5.557 4.261 ( 0.231 -5.146 -2.085) 5.557 5.217 ( -7.015 15.182 -4.488) 17.316 5.217 ( 7.015 15.182 -4.488) 17.316 5.491 ( -1.466 0.145 -0.776) 1.664 5.491 ( 1.466 0.145 -0.776) 1.664 5.564 ( -0.845 -2.697 -1.644) 3.270 5.564 ( 0.845 -2.697 -1.644) 3.270 5.640 ( -0.827 -1.435 -2.956) 3.389 5.640 ( 0.827 -1.435 -2.956) 3.389 5.703 ( -1.052 3.163 -6.470) 7.278 5.703 ( 1.052 3.163 -6.470) 7.278 5.803 ( -1.343 1.413 -4.883) 5.258 5.803 ( 1.343 1.413 -4.883) 5.258 6.062 ( -7.019 7.658 9.090) 13.804 6.062 ( 7.019 7.658 9.090) 13.804 6.340 ( -3.356 -0.444 3.715) 5.026 6.340 ( 3.356 -0.444 3.715) 5.026 6.462 ( -0.201 -2.442 -0.024) 2.450 6.462 ( 0.201 -2.442 -0.024) 2.450 6.576 ( -5.980 -3.803 -3.350) 7.839 6.576 ( 5.980 -3.803 -3.350) 7.839 6.693 ( -2.967 2.229 2.569) 4.513 6.693 ( 2.967 2.229 2.569) 4.513 6.744 ( -3.140 2.305 1.928) 4.346 6.744 ( 3.140 2.305 1.928) 4.346 7.220 ( -5.861 2.104 0.969) 6.302 7.220 ( 5.861 2.104 0.969) 6.302 7.391 ( -0.756 -0.988 0.661) 1.409 7.391 ( 0.756 -0.988 0.661) 1.409 7.811 ( -3.798 -2.204 -1.690) 4.705 7.811 ( 3.798 -2.204 -1.690) 4.705 7.910 ( -1.114 -0.160 -0.435) 1.206 7.910 ( 1.114 -0.160 -0.435) 1.206 7.981 ( -3.284 -0.094 -3.313) 4.666 7.981 ( 3.284 -0.094 -3.313) 4.666 8.078 ( -1.491 0.469 2.237) 2.729 8.078 ( 1.491 0.469 2.237) 2.729 8.128 ( -1.441 -0.198 1.152) 1.855 8.128 ( 1.441 -0.198 1.152) 1.855 8.175 ( -3.127 -1.301 -4.515) 5.645 8.175 ( 3.127 -1.301 -4.515) 5.645 8.381 ( -0.581 2.205 4.453) 5.003 8.381 ( 0.581 2.205 4.453) 5.003 8.600 ( -6.124 -3.266 4.384) 8.209 8.600 ( 6.124 -3.266 4.384) 8.209 9.116 ( -0.464 1.127 2.167) 2.487 9.116 ( 0.464 1.127 2.167) 2.487 9.226 ( -0.263 -1.388 -1.902) 2.369 9.226 ( 0.263 -1.388 -1.902) 2.369 ======================= Grid point 35 (16/45) ======================= q-point: ( 0.00 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 0.000 17.007 1.011) 17.037 0.839 ( 0.000 16.748 7.515) 18.357 1.137 ( 0.000 -9.729 3.940) 10.497 1.137 ( 0.000 -15.885 -5.569) 16.832 1.187 ( 0.000 4.715 4.225) 6.331 1.268 ( 0.000 3.944 8.731) 9.581 1.284 ( 0.000 -5.348 2.076) 5.737 1.373 ( 0.000 10.856 8.499) 13.787 1.414 ( 0.000 -7.896 3.196) 8.519 1.450 ( 0.000 -1.975 -0.214) 1.987 1.468 ( 0.000 5.153 8.074) 9.578 1.605 ( 0.000 -2.092 3.215) 3.836 1.756 ( 0.000 -1.242 -0.179) 1.254 1.762 ( 0.000 -2.965 -0.412) 2.994 1.794 ( 0.000 -0.307 -3.864) 3.876 1.813 ( 0.000 1.347 -0.743) 1.538 1.813 ( 0.000 1.717 -2.940) 3.405 1.840 ( 0.000 1.224 -1.413) 1.869 1.860 ( 0.000 4.053 -2.437) 4.729 1.893 ( 0.000 1.821 0.525) 1.896 1.928 ( 0.000 -2.422 0.506) 2.474 1.962 ( 0.000 0.771 2.281) 2.408 1.988 ( 0.000 -6.035 -0.869) 6.097 2.016 ( 0.000 2.312 1.659) 2.845 2.033 ( 0.000 -4.342 0.678) 4.395 2.076 ( 0.000 -3.639 -0.912) 3.751 2.147 ( 0.000 -1.219 2.253) 2.561 2.174 ( 0.000 -2.675 1.463) 3.049 2.354 ( 0.000 4.523 -6.101) 7.595 2.385 ( 0.000 8.128 -4.219) 9.158 2.404 ( 0.000 -0.642 -4.759) 4.802 2.519 ( 0.000 -4.466 -6.789) 8.126 2.524 ( 0.000 4.381 -1.269) 4.561 2.589 ( 0.000 4.357 1.313) 4.550 2.603 ( 0.000 -2.620 -4.288) 5.025 2.644 ( 0.000 0.139 1.432) 1.439 2.683 ( 0.000 4.206 -0.722) 4.268 2.693 ( 0.000 0.687 0.146) 0.702 2.738 ( 0.000 5.302 2.466) 5.848 2.789 ( 0.000 1.719 -0.626) 1.830 2.850 ( 0.000 -3.699 0.562) 3.741 2.860 ( 0.000 -2.073 2.651) 3.365 2.866 ( 0.000 -6.259 1.549) 6.448 2.905 ( 0.000 -6.590 2.477) 7.040 2.906 ( 0.000 0.957 -1.861) 2.092 2.961 ( 0.000 -2.669 -2.762) 3.840 3.018 ( 0.000 4.348 1.586) 4.628 3.111 ( 0.000 -1.092 -3.673) 3.832 3.143 ( 0.000 0.413 -4.096) 4.116 3.168 ( 0.000 -4.518 -2.130) 4.995 3.344 ( 0.000 1.673 3.972) 4.310 3.390 ( 0.000 -1.823 4.054) 4.445 3.405 ( 0.000 7.714 -2.096) 7.994 3.439 ( 0.000 0.456 -2.495) 2.536 3.472 ( 0.000 -1.537 -1.349) 2.045 3.566 ( 0.000 -6.819 -2.595) 7.296 4.073 ( 0.000 2.670 1.966) 3.316 4.135 ( 0.000 -2.794 1.237) 3.056 4.156 ( 0.000 0.430 2.395) 2.433 4.185 ( 0.000 -1.603 1.124) 1.957 5.313 ( 0.000 9.912 -2.216) 10.157 5.451 ( 0.000 -4.767 -0.985) 4.868 5.479 ( 0.000 1.569 -1.243) 2.002 5.521 ( 0.000 -2.392 -1.030) 2.605 5.535 ( 0.000 0.887 -1.435) 1.687 5.564 ( 0.000 3.571 -4.407) 5.673 5.572 ( 0.000 -2.974 -3.569) 4.646 5.616 ( 0.000 -2.242 -1.804) 2.877 5.749 ( 0.000 4.495 -6.970) 8.294 5.776 ( 0.000 3.337 -9.155) 9.745 5.794 ( 0.000 -0.323 -7.059) 7.066 5.832 ( 0.000 -1.519 -6.742) 6.911 6.073 ( 0.000 7.229 7.032) 10.085 6.198 ( 0.000 -4.159 5.323) 6.755 6.363 ( 0.000 -0.923 -0.272) 0.962 6.379 ( 0.000 0.041 1.869) 1.870 6.385 ( 0.000 -2.748 -0.073) 2.749 6.413 ( 0.000 -2.864 1.553) 3.258 6.639 ( 0.000 4.397 -3.426) 5.575 6.691 ( 0.000 -0.851 1.049) 1.351 6.697 ( 0.000 0.742 -2.153) 2.277 6.700 ( 0.000 -0.024 -2.760) 2.760 6.911 ( 0.000 2.328 -4.433) 5.007 6.920 ( 0.000 1.780 -3.535) 3.958 7.130 ( 0.000 4.120 1.829) 4.508 7.228 ( 0.000 -5.729 1.325) 5.880 7.373 ( 0.000 0.090 -0.230) 0.247 7.381 ( 0.000 -0.317 -0.236) 0.395 7.712 ( 0.000 4.106 -2.399) 4.755 7.787 ( 0.000 -3.546 -1.964) 4.053 7.879 ( 0.000 0.129 3.459) 3.461 7.890 ( 0.000 0.262 0.532) 0.593 7.930 ( 0.000 1.251 -2.452) 2.753 7.983 ( 0.000 -2.963 -5.573) 6.312 8.087 ( 0.000 0.942 1.507) 1.777 8.099 ( 0.000 -0.197 1.802) 1.813 8.108 ( 0.000 0.704 0.314) 0.771 8.114 ( 0.000 -0.252 1.720) 1.738 8.219 ( 0.000 2.980 -3.672) 4.729 8.288 ( 0.000 -3.525 -1.795) 3.955 8.317 ( 0.000 2.389 5.467) 5.966 8.348 ( 0.000 -0.594 3.383) 3.435 8.543 ( 0.000 2.077 3.859) 4.383 8.621 ( 0.000 -6.631 12.706) 14.333 9.133 ( 0.000 2.192 0.582) 2.268 9.156 ( 0.000 1.990 0.453) 2.041 9.180 ( 0.000 -2.480 -0.560) 2.543 9.198 ( 0.000 -2.116 -0.980) 2.332 ======================= Grid point 36 (17/45) ======================= q-point: ( 0.25 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 3.827 13.967 5.535) 15.504 0.901 ( 6.035 15.340 3.030) 16.761 1.096 ( -6.382 2.302 4.297) 8.031 1.115 ( -2.107 -7.458 2.535) 8.154 1.171 ( -2.560 -1.557 -0.507) 3.039 1.215 ( -1.848 -8.475 4.680) 9.856 1.225 ( -3.710 -5.384 2.169) 6.889 1.336 ( -2.857 -3.585 2.904) 5.426 1.456 ( 2.336 4.597 5.887) 7.827 1.476 ( 1.291 4.637 5.968) 7.667 1.512 ( 4.107 -1.691 2.016) 4.878 1.600 ( -0.722 -1.838 2.949) 3.549 1.745 ( -0.621 -1.354 -1.377) 2.028 1.767 ( 0.107 -0.387 -1.333) 1.392 1.781 ( -0.745 0.287 -1.949) 2.106 1.814 ( 1.091 0.859 0.160) 1.397 1.836 ( 1.113 0.129 -1.268) 1.692 1.857 ( 0.035 3.504 -2.730) 4.442 1.879 ( 2.744 0.784 -1.402) 3.179 1.907 ( 1.177 2.286 0.972) 2.749 1.929 ( 0.550 -2.710 1.279) 3.047 1.953 ( -1.187 1.539 1.306) 2.342 1.989 ( 0.500 -3.282 -0.747) 3.402 2.016 ( 0.134 0.555 0.222) 0.613 2.050 ( -0.442 -4.889 -0.580) 4.943 2.070 ( 1.234 -1.593 1.184) 2.337 2.127 ( -1.825 -1.644 1.897) 3.103 2.159 ( -1.512 -3.281 1.684) 3.986 2.361 ( 0.537 5.261 -6.069) 8.050 2.376 ( -0.630 7.346 -4.135) 8.453 2.425 ( 1.857 -0.416 -4.947) 5.301 2.485 ( -1.632 -1.776 -5.303) 5.826 2.545 ( 0.606 2.048 -0.848) 2.298 2.574 ( -1.119 2.373 -0.338) 2.646 2.599 ( -0.665 -0.082 -2.245) 2.343 2.624 ( -2.322 0.462 0.610) 2.445 2.691 ( 1.816 2.714 -0.553) 3.312 2.704 ( 1.112 1.429 -0.405) 1.856 2.734 ( -0.600 1.546 1.085) 1.982 2.794 ( -1.975 0.106 0.619) 2.073 2.810 ( 0.068 -0.826 1.981) 2.147 2.855 ( -0.188 0.293 -0.139) 0.375 2.901 ( 1.945 -6.382 3.405) 7.490 2.934 ( 2.744 1.127 -1.672) 3.405 2.945 ( 2.230 -5.345 1.382) 5.954 2.988 ( 2.386 -2.368 -2.111) 3.970 3.002 ( -1.125 2.370 1.821) 3.194 3.100 ( -2.218 -5.926 1.680) 6.547 3.152 ( 1.869 0.861 -5.125) 5.523 3.160 ( 0.114 -0.591 -4.605) 4.644 3.292 ( -5.604 1.859 -0.079) 5.905 3.298 ( -4.488 1.107 1.581) 4.886 3.465 ( 2.480 1.683 -1.185) 3.223 3.469 ( 1.835 2.354 -1.064) 3.168 3.503 ( 2.760 -2.554 -0.406) 3.782 3.565 ( -0.323 -5.700 -1.839) 5.998 4.086 ( 1.387 2.659 1.946) 3.575 4.139 ( -0.436 0.857 1.878) 2.110 4.155 ( 0.655 -2.947 1.346) 3.305 4.185 ( -0.140 -2.409 0.870) 2.565 5.350 ( 3.820 9.233 -2.798) 10.376 5.471 ( 1.898 -3.989 -1.020) 4.533 5.485 ( 0.617 1.394 -1.082) 1.870 5.507 ( -2.094 1.056 -2.354) 3.323 5.528 ( -0.707 1.025 -1.592) 2.021 5.547 ( -1.295 1.858 -3.395) 4.081 5.572 ( 0.205 -3.416 -3.738) 5.068 5.608 ( -0.890 -2.742 -2.028) 3.525 5.757 ( 0.827 3.982 -7.360) 8.409 5.777 ( 0.007 3.100 -8.642) 9.181 5.800 ( 0.602 -0.361 -7.000) 7.035 5.827 ( -0.525 -1.269 -6.807) 6.944 6.113 ( 4.579 7.913 6.562) 11.253 6.231 ( 3.193 -2.495 4.359) 5.951 6.346 ( -2.269 0.549 2.725) 3.589 6.365 ( -1.046 -2.705 -0.630) 2.968 6.403 ( 1.416 -1.541 0.199) 2.102 6.421 ( 1.376 -2.897 1.009) 3.362 6.559 ( -8.892 6.056 -5.533) 12.098 6.638 ( -6.481 -2.390 -4.630) 8.316 6.693 ( 1.266 1.587 1.343) 2.434 6.713 ( 1.737 -0.279 1.668) 2.424 6.819 ( -5.923 2.599 2.395) 6.898 6.848 ( -5.557 0.037 1.005) 5.648 7.191 ( 5.007 4.722 0.399) 6.894 7.287 ( 3.647 -4.077 -0.424) 5.487 7.353 ( -2.083 0.162 -0.070) 2.090 7.374 ( -0.797 -1.064 -0.200) 1.344 7.741 ( 2.928 3.000 -1.692) 4.521 7.810 ( 1.924 -3.674 -0.552) 4.184 7.850 ( -1.889 0.393 1.321) 2.338 7.886 ( -1.392 -2.895 2.545) 4.099 7.964 ( 3.600 3.396 -5.132) 7.129 8.020 ( 2.848 -1.840 -5.296) 6.288 8.081 ( -0.508 1.097 1.513) 1.936 8.096 ( -0.594 -0.211 -0.962) 1.150 8.107 ( 0.328 0.191 2.018) 2.053 8.109 ( -0.453 0.241 1.571) 1.652 8.175 ( -3.320 0.802 -1.991) 3.954 8.209 ( -4.725 -2.134 -1.621) 5.432 8.392 ( 3.806 1.475 3.689) 5.502 8.397 ( 4.423 1.312 4.798) 6.656 8.528 ( -1.389 0.759 3.105) 3.485 8.588 ( -3.230 -5.476 10.512) 12.285 9.139 ( 0.505 2.101 0.576) 2.236 9.154 ( -0.218 1.998 0.422) 2.053 9.183 ( 0.332 -2.297 -0.810) 2.458 9.196 ( -0.211 -2.105 -1.044) 2.359 ======================= Grid point 37 (18/45) ======================= q-point: (-0.50 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -7.924 8.626 5.852) 13.094 0.947 ( 7.924 8.626 5.852) 13.094 1.034 ( -7.691 11.353 2.792) 13.994 1.034 ( 7.691 11.353 2.792) 13.994 1.144 ( -2.501 -10.065 3.028) 10.804 1.144 ( 2.501 -10.065 3.028) 10.804 1.272 ( -3.863 -11.021 -0.485) 11.688 1.272 ( 3.863 -11.021 -0.485) 11.688 1.484 ( -0.599 5.926 5.310) 7.979 1.484 ( 0.599 5.926 5.310) 7.979 1.573 ( -2.383 -1.865 2.766) 4.100 1.573 ( 2.383 -1.865 2.766) 4.100 1.747 ( -0.866 1.071 -2.310) 2.689 1.747 ( 0.866 1.071 -2.310) 2.689 1.804 ( -1.716 -3.414 -0.806) 3.905 1.804 ( 1.716 -3.414 -0.806) 3.905 1.856 ( -0.529 4.431 0.433) 4.483 1.856 ( 0.529 4.431 0.433) 4.483 1.914 ( -0.885 2.336 -1.059) 2.713 1.914 ( 0.885 2.336 -1.059) 2.713 1.940 ( -0.205 -0.307 1.774) 1.812 1.940 ( 0.205 -0.307 1.774) 1.812 2.001 ( -1.184 -3.599 -1.751) 4.174 2.001 ( 1.184 -3.599 -1.751) 4.174 2.065 ( -2.141 0.587 1.481) 2.668 2.065 ( 2.141 0.587 1.481) 2.668 2.126 ( -1.842 -4.384 1.634) 5.029 2.126 ( 1.842 -4.384 1.634) 5.029 2.368 ( -0.299 6.782 -4.943) 8.397 2.368 ( 0.299 6.782 -4.943) 8.397 2.459 ( -1.631 -1.960 -5.861) 6.392 2.459 ( 1.631 -1.960 -5.861) 6.392 2.556 ( -0.866 3.350 1.102) 3.632 2.556 ( 0.866 3.350 1.102) 3.632 2.593 ( -0.556 -0.028 -1.478) 1.579 2.593 ( 0.556 -0.028 -1.478) 1.579 2.715 ( -1.165 0.735 0.269) 1.403 2.715 ( 1.165 0.735 0.269) 1.403 2.748 ( -2.707 0.274 -0.302) 2.738 2.748 ( 2.707 0.274 -0.302) 2.738 2.832 ( -1.771 1.813 1.445) 2.917 2.832 ( 1.771 1.813 1.445) 2.917 2.944 ( -2.130 -5.124 1.424) 5.729 2.944 ( 2.130 -5.124 1.424) 5.729 2.980 ( -1.749 0.843 -0.074) 1.943 2.980 ( 1.749 0.843 -0.074) 1.943 3.042 ( -3.404 -4.996 1.596) 6.253 3.042 ( 3.404 -4.996 1.596) 6.253 3.195 ( -3.473 1.913 -3.008) 4.977 3.195 ( 3.473 1.913 -3.008) 4.977 3.216 ( -4.014 -0.536 -2.348) 4.681 3.216 ( 4.014 -0.536 -2.348) 4.681 3.488 ( -0.185 1.829 -1.236) 2.215 3.488 ( 0.185 1.829 -1.236) 2.215 3.547 ( -1.766 -3.903 -0.713) 4.343 3.547 ( 1.766 -3.903 -0.713) 4.343 4.116 ( -1.681 2.430 2.036) 3.588 4.116 ( 1.681 2.430 2.036) 3.588 4.175 ( -0.996 -3.623 0.646) 3.813 4.175 ( 0.996 -3.623 0.646) 3.813 5.435 ( -4.937 6.551 -3.558) 8.942 5.435 ( 4.937 6.551 -3.558) 8.942 5.499 ( -0.405 -0.554 -0.833) 1.079 5.499 ( 0.405 -0.554 -0.833) 1.079 5.522 ( -1.049 0.347 -2.335) 2.583 5.522 ( 1.049 0.347 -2.335) 2.583 5.587 ( -1.268 -3.736 -2.946) 4.924 5.587 ( 1.268 -3.736 -2.946) 4.924 5.772 ( -0.600 3.241 -7.981) 8.635 5.772 ( 0.600 3.241 -7.981) 8.635 5.814 ( -0.845 -0.751 -6.876) 6.969 5.814 ( 0.845 -0.751 -6.876) 6.969 6.229 ( -6.584 7.458 3.765) 10.637 6.229 ( 6.584 7.458 3.765) 10.637 6.324 ( -2.461 -2.214 3.225) 4.622 6.324 ( 2.461 -2.214 3.225) 4.622 6.435 ( -3.059 1.096 -1.303) 3.501 6.435 ( 3.059 1.096 -1.303) 3.501 6.499 ( -7.090 -4.067 -2.745) 8.622 6.499 ( 7.090 -4.067 -2.745) 8.622 6.737 ( -3.211 2.006 2.985) 4.821 6.737 ( 3.211 2.006 2.985) 4.821 6.763 ( -3.512 -0.386 2.707) 4.451 6.763 ( 3.512 -0.386 2.707) 4.451 7.279 ( -4.185 3.701 0.013) 5.587 7.279 ( 4.185 3.701 0.013) 5.587 7.351 ( -1.754 -3.167 -0.303) 3.633 7.351 ( 1.754 -3.167 -0.303) 3.633 7.800 ( -2.984 1.275 0.273) 3.257 7.800 ( 2.984 1.275 0.273) 3.257 7.854 ( -2.001 -3.719 1.196) 4.389 7.854 ( 2.001 -3.719 1.196) 4.389 8.029 ( -2.602 3.448 -4.838) 6.486 8.029 ( 2.602 3.448 -4.838) 6.486 8.081 ( -0.621 -1.065 -1.456) 1.908 8.081 ( 0.621 -1.065 -1.456) 1.908 8.118 ( -0.342 -0.005 1.214) 1.261 8.118 ( 0.342 -0.005 1.214) 1.261 8.140 ( -1.352 -1.874 -1.205) 2.606 8.140 ( 1.352 -1.874 -1.205) 2.606 8.444 ( -0.949 3.943 5.625) 6.935 8.444 ( 0.949 3.943 5.625) 6.935 8.525 ( -2.549 -4.139 4.865) 6.877 8.525 ( 2.549 -4.139 4.865) 6.877 9.148 ( -0.463 2.035 0.482) 2.142 9.148 ( 0.463 2.035 0.482) 2.142 9.191 ( -0.405 -2.129 -1.072) 2.418 9.191 ( 0.405 -2.129 -1.072) 2.418 ======================= Grid point 50 (19/45) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.000 0.000 15.444) 15.444 0.791 ( 0.000 0.000 18.150) 18.150 1.127 ( 0.000 0.000 4.934) 4.934 1.217 ( 0.000 0.000 16.602) 16.602 1.305 ( 0.000 0.000 -6.931) 6.931 1.389 ( 0.000 0.000 -6.309) 6.309 1.394 ( 0.000 0.000 14.898) 14.898 1.397 ( 0.000 0.000 -2.329) 2.329 1.580 ( 0.000 0.000 -3.441) 3.441 1.596 ( 0.000 0.000 -3.067) 3.067 1.614 ( 0.000 0.000 -3.178) 3.178 1.632 ( 0.000 0.000 1.319) 1.319 1.654 ( 0.000 0.000 3.775) 3.775 1.685 ( 0.000 0.000 -1.007) 1.007 1.723 ( 0.000 0.000 4.841) 4.841 1.754 ( 0.000 0.000 1.065) 1.065 1.775 ( 0.000 0.000 1.945) 1.945 1.822 ( 0.000 0.000 -0.115) 0.115 1.854 ( 0.000 0.000 -1.347) 1.347 1.876 ( 0.000 0.000 -1.076) 1.076 1.883 ( 0.000 0.000 0.284) 0.284 1.917 ( 0.000 0.000 -10.266) 10.266 1.936 ( 0.000 0.000 -1.861) 1.861 2.118 ( 0.000 0.000 7.435) 7.435 2.128 ( 0.000 0.000 -7.715) 7.715 2.166 ( 0.000 0.000 -2.774) 2.774 2.244 ( 0.000 0.000 7.102) 7.102 2.267 ( 0.000 0.000 -1.397) 1.397 2.288 ( 0.000 0.000 1.230) 1.230 2.289 ( 0.000 0.000 -0.102) 0.102 2.321 ( 0.000 0.000 1.500) 1.500 2.445 ( 0.000 0.000 -2.888) 2.888 2.458 ( 0.000 0.000 5.327) 5.327 2.465 ( 0.000 0.000 -6.318) 6.318 2.544 ( 0.000 0.000 4.558) 4.558 2.565 ( 0.000 0.000 -0.716) 0.716 2.570 ( 0.000 0.000 -6.744) 6.744 2.614 ( 0.000 0.000 3.063) 3.063 2.748 ( 0.000 0.000 1.645) 1.645 2.799 ( 0.000 0.000 -2.210) 2.210 2.874 ( 0.000 0.000 2.082) 2.082 2.879 ( 0.000 0.000 -7.659) 7.659 2.886 ( 0.000 0.000 -4.185) 4.185 2.899 ( 0.000 0.000 -4.446) 4.446 2.970 ( 0.000 0.000 -1.191) 1.191 2.991 ( 0.000 0.000 1.154) 1.154 3.016 ( 0.000 0.000 -1.802) 1.802 3.058 ( 0.000 0.000 -2.574) 2.574 3.099 ( 0.000 0.000 -4.335) 4.335 3.265 ( 0.000 0.000 -4.867) 4.867 3.306 ( 0.000 0.000 -2.658) 2.658 3.323 ( 0.000 0.000 -2.784) 2.784 3.331 ( 0.000 0.000 2.381) 2.381 3.462 ( 0.000 0.000 0.624) 0.624 3.627 ( 0.000 0.000 4.133) 4.133 3.636 ( 0.000 0.000 -2.672) 2.672 4.093 ( 0.000 0.000 4.655) 4.655 4.206 ( 0.000 0.000 4.336) 4.336 4.223 ( 0.000 0.000 0.508) 0.508 4.248 ( 0.000 0.000 -0.750) 0.750 5.046 ( 0.000 0.000 7.591) 7.591 5.148 ( 0.000 0.000 5.367) 5.367 5.427 ( 0.000 0.000 -1.816) 1.816 5.518 ( 0.000 0.000 -6.147) 6.147 5.521 ( 0.000 0.000 -1.410) 1.410 5.530 ( 0.000 0.000 -2.635) 2.635 5.561 ( 0.000 0.000 -5.436) 5.436 5.571 ( 0.000 0.000 -3.563) 3.563 5.576 ( 0.000 0.000 -3.017) 3.017 5.592 ( 0.000 0.000 -5.337) 5.337 5.626 ( 0.000 0.000 -5.997) 5.997 5.727 ( 0.000 0.000 -6.092) 6.092 6.071 ( 0.000 0.000 8.636) 8.636 6.306 ( 0.000 0.000 2.587) 2.587 6.373 ( 0.000 0.000 0.999) 0.999 6.467 ( 0.000 0.000 -1.511) 1.511 6.485 ( 0.000 0.000 2.762) 2.762 6.500 ( 0.000 0.000 -0.371) 0.371 6.520 ( 0.000 0.000 0.307) 0.307 6.627 ( 0.000 0.000 1.552) 1.552 6.652 ( 0.000 0.000 -7.752) 7.752 6.659 ( 0.000 0.000 0.277) 0.277 6.746 ( 0.000 0.000 3.776) 3.776 6.893 ( 0.000 0.000 4.275) 4.275 7.106 ( 0.000 0.000 3.960) 3.960 7.379 ( 0.000 0.000 -1.179) 1.179 7.402 ( 0.000 0.000 2.305) 2.305 7.474 ( 0.000 0.000 -4.172) 4.172 7.495 ( 0.000 0.000 3.387) 3.387 7.709 ( 0.000 0.000 -3.673) 3.673 7.879 ( 0.000 0.000 -3.289) 3.289 7.922 ( 0.000 0.000 0.486) 0.486 7.945 ( 0.000 0.000 -1.368) 1.368 7.975 ( 0.000 0.000 -3.756) 3.756 8.048 ( 0.000 0.000 -1.999) 1.999 8.113 ( 0.000 0.000 3.362) 3.362 8.143 ( 0.000 0.000 3.786) 3.786 8.199 ( 0.000 0.000 2.756) 2.756 8.209 ( 0.000 0.000 3.205) 3.205 8.287 ( 0.000 0.000 -8.856) 8.856 8.336 ( 0.000 0.000 -0.404) 0.404 8.395 ( 0.000 0.000 8.232) 8.232 8.430 ( 0.000 0.000 1.646) 1.646 8.921 ( 0.000 0.000 -8.596) 8.596 9.139 ( 0.000 0.000 1.912) 1.912 9.166 ( 0.000 0.000 3.321) 3.321 9.181 ( 0.000 0.000 -4.114) 4.114 9.333 ( 0.000 0.000 -0.328) 0.328 ======================= Grid point 51 (20/45) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 7.385 0.000 12.829) 14.802 0.843 ( 5.315 0.000 15.803) 16.673 1.077 ( -5.083 0.000 6.488) 8.242 1.156 ( -11.874 0.000 6.221) 13.405 1.326 ( 5.787 0.000 14.229) 15.360 1.326 ( 1.969 0.000 -6.621) 6.908 1.393 ( -0.780 0.000 -1.738) 1.905 1.478 ( 2.072 0.000 5.641) 6.010 1.573 ( -0.308 0.000 -2.810) 2.827 1.600 ( -0.918 0.000 -3.080) 3.214 1.602 ( 0.918 0.000 -3.106) 3.239 1.638 ( -0.211 0.000 -0.302) 0.369 1.668 ( -1.756 0.000 -2.184) 2.802 1.669 ( 1.274 0.000 1.426) 1.912 1.715 ( -1.968 0.000 -1.276) 2.345 1.748 ( -1.607 0.000 1.398) 2.130 1.760 ( -0.035 0.000 5.460) 5.460 1.837 ( -0.682 0.000 -4.869) 4.917 1.843 ( -1.280 0.000 3.663) 3.880 1.872 ( -1.482 0.000 -2.823) 3.188 1.875 ( 2.313 0.000 0.452) 2.356 1.903 ( 1.713 0.000 -0.396) 1.758 2.014 ( 4.441 0.000 -6.146) 7.583 2.095 ( -0.258 0.000 7.663) 7.667 2.119 ( -1.107 0.000 -7.392) 7.474 2.181 ( -0.383 0.000 2.392) 2.422 2.246 ( -0.677 0.000 0.200) 0.705 2.253 ( 0.242 0.000 3.080) 3.089 2.306 ( 0.009 0.000 -1.492) 1.492 2.321 ( 2.803 0.000 3.760) 4.689 2.336 ( 4.073 0.000 -0.797) 4.150 2.397 ( -3.554 0.000 -4.936) 6.083 2.438 ( -2.205 0.000 5.616) 6.034 2.474 ( -0.992 0.000 -3.129) 3.283 2.550 ( -0.185 0.000 1.736) 1.745 2.554 ( -0.548 0.000 -6.063) 6.088 2.579 ( 1.363 0.000 -0.112) 1.368 2.615 ( -0.038 0.000 2.311) 2.312 2.732 ( -0.484 0.000 -0.639) 0.802 2.804 ( -0.303 0.000 -0.742) 0.801 2.829 ( -2.864 0.000 -5.626) 6.313 2.865 ( -0.431 0.000 1.488) 1.549 2.871 ( -3.139 0.000 -2.011) 3.728 2.936 ( -3.235 0.000 0.278) 3.247 2.956 ( 4.850 0.000 -4.115) 6.360 3.024 ( 0.768 0.000 -1.610) 1.784 3.026 ( 4.664 0.000 -4.288) 6.336 3.054 ( -0.507 0.000 -2.088) 2.148 3.117 ( 0.644 0.000 -1.932) 2.037 3.230 ( -2.796 0.000 -4.606) 5.388 3.331 ( 1.149 0.000 -2.445) 2.702 3.346 ( 2.768 0.000 -4.841) 5.576 3.348 ( 1.005 0.000 0.411) 1.086 3.447 ( -1.825 0.000 -0.101) 1.827 3.627 ( 0.699 0.000 1.899) 2.023 3.647 ( 0.492 0.000 -0.100) 0.502 4.108 ( 1.611 0.000 4.732) 4.999 4.188 ( -1.821 0.000 4.490) 4.845 4.234 ( 1.078 0.000 -1.022) 1.485 4.253 ( 0.307 0.000 -1.459) 1.491 5.058 ( 1.365 0.000 7.233) 7.361 5.130 ( -1.777 0.000 5.666) 5.938 5.436 ( 1.035 0.000 -1.932) 2.191 5.498 ( -1.934 0.000 -1.984) 2.771 5.509 ( -0.328 0.000 -5.662) 5.671 5.532 ( -1.088 0.000 -4.711) 4.835 5.560 ( 1.315 0.000 -3.416) 3.661 5.586 ( 1.125 0.000 -3.514) 3.690 5.589 ( 0.523 0.000 -3.063) 3.108 5.600 ( 0.552 0.000 -4.715) 4.747 5.646 ( 1.870 0.000 -6.451) 6.717 5.714 ( -1.294 0.000 -6.362) 6.493 6.091 ( 2.284 0.000 8.483) 8.785 6.264 ( -5.552 0.000 4.892) 7.400 6.356 ( 0.768 0.000 1.363) 1.564 6.460 ( -2.727 0.000 1.782) 3.257 6.474 ( 0.798 0.000 -1.515) 1.712 6.504 ( -0.047 0.000 0.151) 0.158 6.524 ( 0.896 0.000 -0.930) 1.292 6.620 ( -3.064 0.000 -6.444) 7.135 6.649 ( 2.290 0.000 2.036) 3.065 6.680 ( 1.469 0.000 0.952) 1.750 6.741 ( 0.124 0.000 3.861) 3.863 6.862 ( -3.347 0.000 4.611) 5.698 7.139 ( 3.792 0.000 3.516) 5.171 7.325 ( -4.482 0.000 0.624) 4.526 7.412 ( 1.071 0.000 2.511) 2.730 7.474 ( -1.876 0.000 3.242) 3.746 7.598 ( 10.546 0.000 -6.859) 12.580 7.745 ( 3.457 0.000 -3.885) 5.200 7.862 ( -1.874 0.000 -3.616) 4.073 7.895 ( -3.023 0.000 -1.053) 3.202 7.943 ( 0.069 0.000 -1.371) 1.372 7.983 ( -0.340 0.000 -3.511) 3.527 8.051 ( 0.693 0.000 -2.646) 2.736 8.119 ( 0.319 0.000 0.820) 0.879 8.149 ( 0.666 0.000 3.711) 3.771 8.186 ( -5.211 0.000 -3.820) 6.461 8.188 ( -1.054 0.000 3.059) 3.236 8.200 ( -1.659 0.000 5.855) 6.085 8.353 ( 1.627 0.000 -0.108) 1.630 8.418 ( -1.255 0.000 1.342) 1.838 8.520 ( 9.450 0.000 3.720) 10.156 8.865 ( -6.385 0.000 -5.113) 8.180 9.142 ( 0.315 0.000 1.456) 1.490 9.161 ( -0.495 0.000 1.547) 1.625 9.186 ( 0.609 0.000 -2.078) 2.165 9.272 ( -4.915 0.000 1.000) 5.016 ======================= Grid point 52 (21/45) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -12.671 0.000 8.345) 15.172 0.917 ( 12.671 0.000 8.345) 15.172 0.962 ( -7.058 0.000 10.823) 12.921 0.962 ( 7.058 0.000 10.823) 12.921 1.365 ( -2.099 0.000 -3.941) 4.465 1.365 ( 2.099 0.000 -3.941) 4.465 1.452 ( -5.519 0.000 10.703) 12.042 1.452 ( 5.519 0.000 10.703) 12.042 1.582 ( -1.065 0.000 -3.052) 3.232 1.582 ( 1.065 0.000 -3.052) 3.232 1.620 ( -1.631 0.000 -3.038) 3.448 1.620 ( 1.631 0.000 -3.038) 3.448 1.666 ( -2.488 0.000 -2.349) 3.421 1.666 ( 2.488 0.000 -2.349) 3.421 1.702 ( -2.480 0.000 0.241) 2.492 1.702 ( 2.480 0.000 0.241) 2.492 1.791 ( -2.956 0.000 5.058) 5.858 1.791 ( 2.956 0.000 5.058) 5.858 1.848 ( -1.262 0.000 -2.987) 3.242 1.848 ( 1.262 0.000 -2.987) 3.242 1.915 ( -0.938 0.000 0.674) 1.155 1.915 ( 0.938 0.000 0.674) 1.155 2.082 ( -2.961 0.000 -6.896) 7.505 2.082 ( 2.961 0.000 -6.896) 7.505 2.135 ( -3.743 0.000 7.861) 8.707 2.135 ( 3.743 0.000 7.861) 8.707 2.248 ( -0.632 0.000 0.682) 0.929 2.248 ( 0.632 0.000 0.682) 0.929 2.333 ( -2.950 0.000 -4.785) 5.622 2.333 ( 2.950 0.000 -4.785) 5.622 2.382 ( -3.600 0.000 5.912) 6.922 2.382 ( 3.600 0.000 5.912) 6.922 2.423 ( -4.450 0.000 -2.112) 4.926 2.423 ( 4.450 0.000 -2.112) 4.926 2.546 ( -0.607 0.000 -3.634) 3.684 2.546 ( 0.607 0.000 -3.634) 3.684 2.605 ( -1.157 0.000 0.966) 1.507 2.605 ( 1.157 0.000 0.966) 1.507 2.754 ( -2.869 0.000 0.267) 2.881 2.754 ( 2.869 0.000 0.267) 2.881 2.828 ( -1.471 0.000 -4.195) 4.445 2.828 ( 1.471 0.000 -4.195) 4.445 2.880 ( -2.239 0.000 1.189) 2.535 2.880 ( 2.239 0.000 1.189) 2.535 3.040 ( -0.945 0.000 -1.496) 1.769 3.040 ( 0.945 0.000 -1.496) 1.769 3.043 ( -3.576 0.000 -2.412) 4.313 3.043 ( 3.576 0.000 -2.412) 4.313 3.162 ( -4.520 0.000 -5.624) 7.215 3.162 ( 4.520 0.000 -5.624) 7.215 3.352 ( -0.704 0.000 -1.679) 1.821 3.352 ( 0.704 0.000 -1.679) 1.821 3.399 ( -3.105 0.000 -2.322) 3.877 3.399 ( 3.105 0.000 -2.322) 3.877 3.645 ( -0.759 0.000 0.881) 1.163 3.645 ( 0.759 0.000 0.881) 1.163 4.147 ( -2.481 0.000 4.729) 5.340 4.147 ( 2.481 0.000 4.729) 5.340 4.251 ( -0.579 0.000 -2.315) 2.386 4.251 ( 0.579 0.000 -2.315) 2.386 5.092 ( -2.201 0.000 6.420) 6.787 5.092 ( 2.201 0.000 6.420) 6.787 5.463 ( -1.792 0.000 -2.110) 2.768 5.463 ( 1.792 0.000 -2.110) 2.768 5.513 ( -0.704 0.000 -5.440) 5.486 5.513 ( 0.704 0.000 -5.440) 5.486 5.585 ( -0.991 0.000 -2.842) 3.010 5.585 ( 0.991 0.000 -2.842) 3.010 5.602 ( -0.452 0.000 -3.967) 3.993 5.602 ( 0.452 0.000 -3.967) 3.993 5.683 ( -2.033 0.000 -6.723) 7.024 5.683 ( 2.033 0.000 -6.723) 7.024 6.158 ( -5.064 0.000 7.609) 9.140 6.158 ( 5.064 0.000 7.609) 9.140 6.399 ( -3.398 0.000 1.336) 3.652 6.399 ( 3.398 0.000 1.336) 3.652 6.493 ( -0.996 0.000 -0.600) 1.163 6.493 ( 0.996 0.000 -0.600) 1.163 6.561 ( -2.984 0.000 -3.478) 4.583 6.561 ( 2.984 0.000 -3.478) 4.583 6.684 ( -1.088 0.000 1.735) 2.048 6.684 ( 1.088 0.000 1.735) 2.048 6.785 ( -4.425 0.000 4.606) 6.387 6.785 ( 4.425 0.000 4.606) 6.387 7.230 ( -5.628 0.000 2.161) 6.029 7.230 ( 5.628 0.000 2.161) 6.029 7.439 ( -1.854 0.000 2.922) 3.461 7.439 ( 1.854 0.000 2.922) 3.461 7.788 ( -9.018 0.000 -5.467) 10.546 7.788 ( 9.018 0.000 -5.467) 10.546 7.812 ( -3.475 0.000 -4.030) 5.321 7.812 ( 3.475 0.000 -4.030) 5.321 7.958 ( -1.582 0.000 -2.653) 3.089 7.958 ( 1.582 0.000 -2.653) 3.089 8.081 ( -2.717 0.000 -4.454) 5.218 8.081 ( 2.717 0.000 -4.454) 5.218 8.167 ( -1.186 0.000 3.497) 3.693 8.167 ( 1.186 0.000 3.497) 3.693 8.170 ( -1.769 0.000 5.348) 5.633 8.170 ( 1.769 0.000 5.348) 5.633 8.387 ( -1.979 0.000 0.615) 2.072 8.387 ( 1.979 0.000 0.615) 2.072 8.704 ( -10.362 0.000 1.255) 10.438 8.704 ( 10.362 0.000 1.255) 10.438 9.150 ( -0.567 0.000 0.909) 1.071 9.150 ( 0.567 0.000 0.909) 1.071 9.207 ( -2.018 0.000 -0.235) 2.032 9.207 ( 2.018 0.000 -0.235) 2.032 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 0.000 9.904 13.105) 16.427 0.833 ( 0.000 3.928 17.703) 18.133 1.171 ( 0.000 4.601 5.020) 6.809 1.260 ( 0.000 -5.628 -5.979) 8.212 1.262 ( 0.000 2.364 9.344) 9.639 1.372 ( 0.000 -1.014 -3.606) 3.746 1.388 ( 0.000 -0.622 1.434) 1.563 1.422 ( 0.000 2.919 10.806) 11.194 1.561 ( 0.000 -5.301 8.942) 10.395 1.580 ( 0.000 -0.638 -0.451) 0.781 1.602 ( 0.000 3.638 -3.650) 5.153 1.609 ( 0.000 -3.798 1.830) 4.216 1.662 ( 0.000 2.418 -4.719) 5.303 1.731 ( 0.000 2.572 -2.493) 3.582 1.733 ( 0.000 1.328 4.435) 4.629 1.745 ( 0.000 -2.243 -4.147) 4.715 1.768 ( 0.000 -3.333 1.980) 3.877 1.782 ( 0.000 0.434 1.310) 1.380 1.847 ( 0.000 -0.194 -1.145) 1.162 1.860 ( 0.000 1.819 0.222) 1.832 1.931 ( 0.000 2.253 -0.635) 2.340 1.957 ( 0.000 2.897 -1.444) 3.237 1.970 ( 0.000 2.242 -4.199) 4.760 2.043 ( 0.000 -3.148 4.407) 5.416 2.082 ( 0.000 -3.024 -5.799) 6.540 2.174 ( 0.000 -1.423 1.277) 1.912 2.202 ( 0.000 -4.410 -2.347) 4.995 2.213 ( 0.000 -2.274 -1.526) 2.739 2.268 ( 0.000 -2.231 1.348) 2.607 2.328 ( 0.000 0.273 -0.598) 0.657 2.361 ( 0.000 3.548 7.189) 8.017 2.446 ( 0.000 -2.193 -7.305) 7.627 2.467 ( 0.000 1.648 0.087) 1.651 2.526 ( 0.000 2.399 1.489) 2.824 2.539 ( 0.000 -1.722 -5.530) 5.792 2.572 ( 0.000 6.970 3.564) 7.828 2.608 ( 0.000 3.243 -1.144) 3.439 2.663 ( 0.000 3.021 0.668) 3.094 2.737 ( 0.000 -0.217 1.712) 1.726 2.762 ( 0.000 -1.387 0.579) 1.503 2.831 ( 0.000 -2.886 -5.367) 6.094 2.857 ( 0.000 -1.688 -7.599) 7.784 2.897 ( 0.000 -0.024 -2.541) 2.542 2.940 ( 0.000 4.808 2.851) 5.589 2.969 ( 0.000 -1.406 2.189) 2.602 3.002 ( 0.000 -4.629 -4.144) 6.212 3.006 ( 0.000 -0.809 -2.863) 2.975 3.088 ( 0.000 6.138 -4.753) 7.763 3.090 ( 0.000 -1.063 -3.004) 3.187 3.195 ( 0.000 -8.505 3.718) 9.282 3.290 ( 0.000 2.308 -2.776) 3.610 3.331 ( 0.000 1.252 -1.258) 1.774 3.361 ( 0.000 1.126 -2.969) 3.175 3.465 ( 0.000 -0.363 0.023) 0.364 3.578 ( 0.000 -4.505 4.143) 6.120 3.605 ( 0.000 -3.064 -2.307) 3.835 4.100 ( 0.000 0.746 4.180) 4.246 4.199 ( 0.000 -0.692 3.287) 3.359 4.219 ( 0.000 -0.427 0.589) 0.727 4.224 ( 0.000 -2.086 0.302) 2.108 5.121 ( 0.000 6.728 3.770) 7.713 5.267 ( 0.000 9.371 -2.329) 9.656 5.432 ( 0.000 0.611 -1.845) 1.944 5.494 ( 0.000 -1.063 -3.054) 3.234 5.498 ( 0.000 -3.598 -3.683) 5.149 5.522 ( 0.000 -2.787 -3.912) 4.803 5.538 ( 0.000 -2.320 -3.910) 4.547 5.547 ( 0.000 2.842 -5.363) 6.070 5.594 ( 0.000 -1.356 -5.298) 5.468 5.608 ( 0.000 3.170 -3.558) 4.765 5.664 ( 0.000 2.163 -4.354) 4.862 5.737 ( 0.000 0.653 -5.410) 5.449 6.104 ( 0.000 3.207 7.793) 8.427 6.306 ( 0.000 -0.084 2.983) 2.984 6.409 ( 0.000 -4.802 -1.294) 4.974 6.411 ( 0.000 2.036 -2.043) 2.884 6.434 ( 0.000 -3.387 0.257) 3.397 6.455 ( 0.000 -3.431 -0.222) 3.438 6.511 ( 0.000 0.497 1.153) 1.256 6.633 ( 0.000 -0.136 -4.296) 4.298 6.662 ( 0.000 2.385 1.361) 2.746 6.712 ( 0.000 1.735 0.531) 1.814 6.800 ( 0.000 4.772 1.669) 5.056 6.909 ( 0.000 1.308 3.271) 3.523 7.125 ( 0.000 1.961 3.771) 4.250 7.360 ( 0.000 -4.693 0.664) 4.740 7.373 ( 0.000 -0.436 -0.242) 0.499 7.413 ( 0.000 -1.339 2.161) 2.542 7.584 ( 0.000 4.698 -1.337) 4.885 7.721 ( 0.000 0.912 -4.479) 4.571 7.879 ( 0.000 -0.576 -1.069) 1.214 7.921 ( 0.000 -0.320 -0.227) 0.392 7.946 ( 0.000 0.672 -2.222) 2.322 7.952 ( 0.000 -1.810 -2.272) 2.905 8.036 ( 0.000 -0.712 -2.417) 2.520 8.116 ( 0.000 0.194 1.797) 1.807 8.147 ( 0.000 0.261 3.083) 3.094 8.196 ( 0.000 -0.235 3.203) 3.211 8.197 ( 0.000 -0.960 4.476) 4.578 8.243 ( 0.000 -3.302 -7.657) 8.338 8.367 ( 0.000 2.537 0.309) 2.556 8.410 ( 0.000 1.195 7.145) 7.245 8.488 ( 0.000 4.822 0.724) 4.876 8.865 ( 0.000 -5.485 -5.554) 7.805 9.143 ( 0.000 0.392 1.819) 1.861 9.166 ( 0.000 -0.014 2.627) 2.627 9.177 ( 0.000 -0.311 -3.391) 3.405 9.272 ( 0.000 -4.653 1.794) 4.987 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.25 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 4.943 8.036 10.881) 14.402 0.885 ( 5.026 3.715 15.007) 16.256 1.118 ( -5.626 4.102 5.951) 9.160 1.184 ( -7.811 2.665 6.446) 10.472 1.279 ( 1.657 -5.198 -3.609) 6.541 1.359 ( -1.441 -1.959 2.380) 3.403 1.386 ( 2.186 1.685 4.037) 4.890 1.451 ( 1.129 -1.588 5.471) 5.808 1.559 ( -0.263 -4.869 7.166) 8.667 1.572 ( -0.110 0.390 -0.426) 0.588 1.587 ( -1.269 -1.945 1.194) 2.611 1.607 ( -0.294 1.447 -0.674) 1.623 1.667 ( 0.580 2.300 -4.511) 5.097 1.717 ( -0.952 0.113 -0.193) 0.978 1.721 ( -0.065 -0.300 -2.760) 2.777 1.760 ( -1.079 1.936 -0.855) 2.376 1.793 ( 1.370 -1.689 -1.802) 2.825 1.803 ( 2.237 1.912 0.188) 2.949 1.838 ( -0.423 -0.266 -1.534) 1.613 1.871 ( 0.422 3.368 2.642) 4.301 1.931 ( 0.259 2.226 -0.743) 2.361 1.938 ( -0.156 3.083 -0.925) 3.222 2.010 ( 2.413 -0.994 -4.221) 4.962 2.043 ( 0.162 -2.489 3.454) 4.260 2.081 ( 0.319 -3.170 -2.428) 4.006 2.163 ( -1.324 -2.067 3.810) 4.532 2.201 ( 0.089 -3.870 -1.770) 4.256 2.229 ( 0.418 -2.054 -0.342) 2.124 2.280 ( 1.720 -3.011 0.612) 3.521 2.323 ( 0.431 0.749 -3.540) 3.644 2.356 ( -0.903 1.486 6.597) 6.822 2.407 ( -2.677 -1.029 -6.777) 7.359 2.492 ( 0.437 3.273 1.272) 3.539 2.517 ( -0.747 0.543 0.393) 1.003 2.526 ( -0.742 -0.303 -3.728) 3.813 2.551 ( -1.695 5.130 0.447) 5.421 2.630 ( 2.355 4.160 0.781) 4.843 2.672 ( 0.864 2.957 0.582) 3.135 2.735 ( -0.117 0.964 -0.355) 1.034 2.762 ( 0.123 -1.180 0.795) 1.429 2.811 ( -2.401 -1.418 -5.860) 6.490 2.859 ( -3.619 0.165 -2.687) 4.510 2.891 ( 4.034 -2.707 -2.323) 5.385 2.941 ( 0.259 3.001 1.341) 3.297 2.981 ( 0.496 -1.348 -1.367) 1.983 3.012 ( -0.100 -1.608 -2.770) 3.205 3.030 ( 1.847 0.231 -2.291) 2.952 3.066 ( -0.112 3.968 -4.083) 5.695 3.101 ( 0.754 -1.484 -2.398) 2.919 3.226 ( 2.823 -7.935 2.120) 8.685 3.249 ( -3.603 1.553 -2.406) 4.603 3.334 ( -0.482 -0.508 -0.023) 0.701 3.380 ( 1.599 0.915 -4.149) 4.540 3.449 ( -1.505 0.044 -0.902) 1.755 3.587 ( 1.111 -3.760 2.173) 4.483 3.613 ( 0.443 -3.193 -0.934) 3.356 4.114 ( 1.479 0.636 4.117) 4.420 4.185 ( -1.538 -0.265 3.589) 3.914 4.222 ( 0.397 -1.342 -0.296) 1.430 4.229 ( 0.351 -1.889 -0.330) 1.950 5.139 ( 1.963 7.140 3.064) 8.014 5.242 ( -2.514 9.034 -1.189) 9.453 5.437 ( 0.635 0.268 -2.229) 2.333 5.478 ( -1.229 -1.081 -3.553) 3.912 5.512 ( 0.246 -2.669 -2.505) 3.669 5.519 ( -0.214 -0.339 -3.498) 3.521 5.532 ( 0.903 -2.645 -5.795) 6.434 5.569 ( 1.044 0.230 -4.248) 4.380 5.592 ( -0.019 -0.538 -5.872) 5.896 5.608 ( -0.075 2.205 -3.187) 3.877 5.677 ( 1.264 1.819 -4.733) 5.225 5.727 ( -1.033 0.786 -5.390) 5.544 6.128 ( 2.700 3.523 7.387) 8.618 6.292 ( -2.986 1.728 3.450) 4.879 6.368 ( -1.455 1.075 0.430) 1.859 6.418 ( -0.187 -3.902 -0.838) 3.995 6.432 ( -0.131 -2.735 -0.818) 2.857 6.466 ( 1.023 -2.815 0.077) 2.997 6.495 ( -1.036 -1.875 0.328) 2.167 6.590 ( -4.159 -1.383 -4.125) 6.019 6.684 ( 2.449 2.520 2.003) 4.044 6.730 ( 1.765 2.437 1.384) 3.312 6.786 ( -1.213 3.857 2.319) 4.661 6.879 ( -3.195 1.311 3.664) 5.035 7.161 ( 3.788 2.125 3.289) 5.448 7.326 ( -3.346 0.184 1.210) 3.563 7.394 ( 1.401 -2.281 1.331) 2.990 7.431 ( 0.559 -2.891 2.236) 3.697 7.634 ( 6.194 2.948 -4.042) 7.962 7.759 ( 3.698 0.999 -5.029) 6.321 7.855 ( -2.398 -0.630 -2.050) 3.217 7.913 ( -1.481 1.388 -0.559) 2.105 7.936 ( -0.538 -0.118 -1.436) 1.538 7.955 ( -0.682 -2.364 -3.514) 4.290 8.036 ( 0.466 -1.386 -2.818) 3.175 8.105 ( -1.749 -1.394 -2.248) 3.171 8.154 ( 0.598 0.257 3.053) 3.122 8.170 ( -2.445 -0.770 2.315) 3.454 8.189 ( -1.141 -0.334 2.585) 2.845 8.197 ( -1.372 -0.151 2.918) 3.228 8.387 ( 1.992 2.968 0.420) 3.599 8.461 ( -0.303 3.551 2.510) 4.359 8.520 ( 6.896 0.215 2.604) 7.374 8.812 ( -5.718 -4.964 -2.694) 8.037 9.145 ( 0.267 0.343 1.365) 1.432 9.161 ( -0.436 0.042 1.226) 1.302 9.182 ( 0.455 -0.438 -1.707) 1.820 9.237 ( -2.886 -2.765 1.430) 4.245 ======================= Grid point 57 (24/45) ======================= q-point: (-0.50 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -5.352 3.148 6.992) 9.351 0.929 ( 5.352 3.148 6.992) 9.351 1.051 ( -4.266 6.286 11.297) 13.614 1.051 ( 4.266 6.286 11.297) 13.614 1.318 ( -2.468 -4.578 -0.790) 5.260 1.318 ( 2.468 -4.578 -0.790) 5.260 1.440 ( -2.314 -2.639 4.433) 5.655 1.440 ( 2.314 -2.639 4.433) 5.655 1.562 ( -1.131 -3.476 3.452) 5.028 1.562 ( 1.131 -3.476 3.452) 5.028 1.590 ( -1.407 2.526 1.537) 3.275 1.590 ( 1.407 2.526 1.537) 3.275 1.691 ( -1.802 1.142 -4.288) 4.790 1.691 ( 1.802 1.142 -4.288) 4.790 1.733 ( -1.142 1.412 -2.509) 3.097 1.733 ( 1.142 1.412 -2.509) 3.097 1.814 ( -1.668 0.895 -0.331) 1.922 1.814 ( 1.668 0.895 -0.331) 1.922 1.850 ( -2.248 2.559 0.154) 3.410 1.850 ( 2.248 2.559 0.154) 3.410 1.945 ( -0.391 2.166 0.080) 2.203 1.945 ( 0.391 2.166 0.080) 2.203 2.036 ( -1.123 -3.416 -3.264) 4.856 2.036 ( 1.123 -3.416 -3.264) 4.856 2.120 ( -3.197 -1.846 4.739) 6.007 2.120 ( 3.197 -1.846 4.739) 6.007 2.215 ( -1.342 -2.932 -0.383) 3.248 2.215 ( 1.342 -2.932 -0.383) 3.248 2.318 ( -2.373 -1.343 2.467) 3.677 2.318 ( 2.373 -1.343 2.467) 3.677 2.362 ( -2.582 -0.909 -5.515) 6.156 2.362 ( 2.582 -0.909 -5.515) 6.156 2.495 ( -0.819 3.453 0.410) 3.572 2.495 ( 0.819 3.453 0.410) 3.572 2.529 ( -0.804 2.037 -0.417) 2.229 2.529 ( 0.804 2.037 -0.417) 2.229 2.673 ( -1.440 4.277 0.558) 4.547 2.673 ( 1.440 4.277 0.558) 4.547 2.744 ( -1.583 -0.890 -0.525) 1.890 2.744 ( 1.583 -0.890 -0.525) 1.890 2.805 ( -1.957 0.079 -3.637) 4.131 2.805 ( 1.957 0.079 -3.637) 4.131 2.948 ( -2.518 2.216 -0.115) 3.356 2.948 ( 2.518 2.216 -0.115) 3.356 2.979 ( -2.834 -2.527 -0.884) 3.899 2.979 ( 2.834 -2.527 -0.884) 3.899 3.063 ( -0.911 1.170 -4.223) 4.476 3.063 ( 0.911 1.170 -4.223) 4.476 3.160 ( -5.157 -0.841 -3.300) 6.180 3.160 ( 5.157 -0.841 -3.300) 6.180 3.294 ( -3.571 -4.828 2.050) 6.345 3.294 ( 3.571 -4.828 2.050) 6.345 3.416 ( -2.102 1.246 -3.334) 4.134 3.416 ( 2.102 1.246 -3.334) 4.134 3.609 ( -0.890 -3.314 0.282) 3.443 3.609 ( 0.890 -3.314 0.282) 3.443 4.149 ( -2.188 0.266 3.904) 4.483 4.149 ( 2.188 0.266 3.904) 4.483 4.230 ( -0.306 -1.899 -0.998) 2.167 4.230 ( 0.306 -1.899 -0.998) 2.167 5.187 ( -3.140 8.116 1.137) 8.776 5.187 ( 3.140 8.116 1.137) 8.776 5.455 ( -1.196 -0.326 -2.973) 3.221 5.455 ( 1.196 -0.326 -2.973) 3.221 5.513 ( -0.223 -1.049 -3.437) 3.601 5.513 ( 0.223 -1.049 -3.437) 3.601 5.562 ( -1.571 -2.428 -5.069) 5.836 5.562 ( 1.571 -2.428 -5.069) 5.836 5.601 ( -0.695 1.470 -4.133) 4.441 5.601 ( 0.695 1.470 -4.133) 4.441 5.703 ( -1.502 1.218 -5.185) 5.534 5.703 ( 1.502 1.218 -5.185) 5.534 6.202 ( -5.213 3.913 5.848) 8.757 6.202 ( 5.213 3.913 5.848) 8.757 6.387 ( -2.216 -1.149 0.932) 2.664 6.387 ( 2.216 -1.149 0.932) 2.664 6.455 ( -1.755 -3.043 -0.752) 3.592 6.455 ( 1.755 -3.043 -0.752) 3.592 6.517 ( -3.170 -2.923 -2.179) 4.831 6.517 ( 3.170 -2.923 -2.179) 4.831 6.732 ( -2.205 3.368 1.816) 4.416 6.732 ( 2.205 3.368 1.816) 4.416 6.807 ( -3.966 1.579 3.718) 5.661 6.807 ( 3.966 1.579 3.718) 5.661 7.247 ( -5.080 1.671 2.153) 5.765 7.247 ( 5.080 1.671 2.153) 5.765 7.419 ( -1.345 -2.014 2.380) 3.396 7.419 ( 1.345 -2.014 2.380) 3.396 7.768 ( -6.392 -0.379 -3.549) 7.321 7.768 ( 6.392 -0.379 -3.549) 7.321 7.850 ( -4.622 2.006 -5.667) 7.583 7.850 ( 4.622 2.006 -5.667) 7.583 7.936 ( -0.653 -1.672 -1.375) 2.261 7.936 ( 0.653 -1.672 -1.375) 2.261 8.060 ( -2.133 -2.056 -4.328) 5.245 8.060 ( 2.133 -2.056 -4.328) 5.245 8.161 ( -0.550 -0.021 4.331) 4.365 8.161 ( 0.550 -0.021 4.331) 4.365 8.178 ( -0.636 0.334 3.921) 3.986 8.178 ( 0.636 0.334 3.921) 3.986 8.429 ( -2.338 3.758 0.937) 4.523 8.429 ( 2.338 3.758 0.937) 4.523 8.673 ( -8.840 -2.875 1.715) 9.452 8.673 ( 8.840 -2.875 1.715) 9.452 9.152 ( -0.469 0.200 0.790) 0.940 9.152 ( 0.469 0.200 0.790) 0.940 9.197 ( -1.394 -0.955 -0.158) 1.697 9.197 ( 1.394 -0.955 -0.158) 1.697 ======================= Grid point 60 (25/45) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 0.000 7.156 11.644) 13.667 1.004 ( 0.000 12.597 9.171) 15.581 1.108 ( 0.000 -8.368 2.581) 8.757 1.225 ( 0.000 -6.194 5.117) 8.035 1.288 ( 0.000 4.330 5.231) 6.790 1.360 ( 0.000 -2.408 3.383) 4.153 1.372 ( 0.000 0.897 -1.432) 1.690 1.413 ( 0.000 -3.759 2.727) 4.644 1.487 ( 0.000 1.226 9.826) 9.902 1.550 ( 0.000 -3.093 5.466) 6.281 1.606 ( 0.000 0.902 -2.144) 2.326 1.618 ( 0.000 -2.397 -0.689) 2.494 1.697 ( 0.000 -0.271 -3.394) 3.405 1.706 ( 0.000 3.818 -5.728) 6.883 1.726 ( 0.000 -1.405 -2.734) 3.074 1.742 ( 0.000 -0.451 -1.382) 1.453 1.838 ( 0.000 7.176 -0.547) 7.196 1.856 ( 0.000 5.292 8.223) 9.779 1.859 ( 0.000 1.228 -0.249) 1.253 1.896 ( 0.000 0.351 -1.014) 1.073 1.940 ( 0.000 -0.529 0.294) 0.605 1.963 ( 0.000 -2.526 -1.060) 2.739 2.009 ( 0.000 0.317 1.856) 1.883 2.030 ( 0.000 -2.964 -1.253) 3.218 2.037 ( 0.000 1.986 0.743) 2.120 2.079 ( 0.000 -3.932 2.128) 4.470 2.176 ( 0.000 -0.149 -0.139) 0.203 2.192 ( 0.000 -1.337 -1.578) 2.068 2.254 ( 0.000 2.404 -1.506) 2.837 2.316 ( 0.000 -2.081 -3.452) 4.031 2.347 ( 0.000 -1.597 1.269) 2.040 2.372 ( 0.000 -3.991 -7.157) 8.195 2.511 ( 0.000 1.107 0.072) 1.109 2.523 ( 0.000 -0.447 -3.052) 3.085 2.585 ( 0.000 3.754 -1.443) 4.022 2.637 ( 0.000 -0.936 -2.820) 2.971 2.704 ( 0.000 3.917 2.457) 4.624 2.722 ( 0.000 2.300 2.607) 3.477 2.769 ( 0.000 1.980 -1.312) 2.376 2.793 ( 0.000 6.445 2.811) 7.031 2.814 ( 0.000 -2.446 -6.100) 6.572 2.819 ( 0.000 1.716 -5.415) 5.680 2.883 ( 0.000 -0.739 2.190) 2.311 2.892 ( 0.000 -5.231 -3.963) 6.563 2.926 ( 0.000 -2.645 2.766) 3.827 2.997 ( 0.000 -6.302 4.466) 7.724 3.011 ( 0.000 1.484 -5.477) 5.675 3.042 ( 0.000 -1.610 -0.854) 1.823 3.082 ( 0.000 2.209 -0.051) 2.210 3.137 ( 0.000 -1.305 -2.377) 2.712 3.345 ( 0.000 3.104 -1.536) 3.463 3.376 ( 0.000 0.337 -3.943) 3.958 3.401 ( 0.000 5.451 -0.734) 5.500 3.443 ( 0.000 -1.159 0.306) 1.199 3.481 ( 0.000 -4.297 3.123) 5.311 3.520 ( 0.000 -5.358 -0.712) 5.405 4.123 ( 0.000 1.620 3.036) 3.441 4.164 ( 0.000 -2.493 1.656) 2.993 4.201 ( 0.000 -0.117 1.946) 1.949 4.207 ( 0.000 -0.610 0.965) 1.142 5.268 ( 0.000 7.463 -2.205) 7.782 5.401 ( 0.000 -5.965 -4.445) 7.439 5.417 ( 0.000 4.738 -6.557) 8.089 5.455 ( 0.000 1.876 -3.504) 3.975 5.473 ( 0.000 -2.299 -4.115) 4.714 5.495 ( 0.000 1.361 -3.594) 3.843 5.496 ( 0.000 -2.006 -3.985) 4.462 5.546 ( 0.000 -3.099 -5.715) 6.502 5.629 ( 0.000 4.752 -4.604) 6.616 5.668 ( 0.000 2.976 -2.398) 3.823 5.682 ( 0.000 -0.566 -3.951) 3.992 5.727 ( 0.000 -2.150 -3.713) 4.291 6.187 ( 0.000 4.852 5.107) 7.044 6.280 ( 0.000 -3.867 3.046) 4.923 6.345 ( 0.000 0.107 -0.625) 0.634 6.384 ( 0.000 -2.953 -0.238) 2.963 6.390 ( 0.000 -0.724 -1.249) 1.444 6.405 ( 0.000 -1.850 -2.051) 2.762 6.572 ( 0.000 3.954 -1.804) 4.346 6.624 ( 0.000 -1.200 -3.691) 3.881 6.699 ( 0.000 1.391 1.563) 2.092 6.721 ( 0.000 -0.634 1.685) 1.801 6.888 ( 0.000 3.466 1.170) 3.658 6.924 ( 0.000 -0.246 1.731) 1.749 7.180 ( 0.000 3.545 3.130) 4.729 7.263 ( 0.000 -4.767 1.994) 5.167 7.373 ( 0.000 0.577 1.036) 1.186 7.392 ( 0.000 -1.125 1.742) 2.074 7.668 ( 0.000 3.770 -2.509) 4.528 7.722 ( 0.000 -1.357 -4.406) 4.610 7.865 ( 0.000 0.112 -0.267) 0.290 7.891 ( 0.000 -2.107 -2.566) 3.321 7.941 ( 0.000 0.560 1.922) 2.002 7.956 ( 0.000 -0.465 0.983) 1.087 8.053 ( 0.000 2.861 -6.838) 7.412 8.110 ( 0.000 -1.500 -4.577) 4.817 8.150 ( 0.000 0.106 2.950) 2.952 8.166 ( 0.000 -2.069 2.931) 3.588 8.193 ( 0.000 -0.058 3.322) 3.323 8.197 ( 0.000 -0.730 0.027) 0.731 8.413 ( 0.000 1.708 2.440) 2.979 8.427 ( 0.000 0.253 4.917) 4.924 8.598 ( 0.000 6.245 0.677) 6.282 8.732 ( 0.000 -7.241 -0.633) 7.269 9.157 ( 0.000 1.128 1.668) 2.014 9.167 ( 0.000 0.210 0.766) 0.794 9.170 ( 0.000 -0.356 -1.423) 1.467 9.196 ( 0.000 -2.795 1.808) 3.329 ======================= Grid point 61 (26/45) ======================= q-point: ( 0.25 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 4.061 6.518 9.696) 12.369 1.014 ( 1.207 11.042 7.581) 13.448 1.134 ( 2.598 -7.539 2.081) 8.241 1.187 ( -3.453 -1.238 4.398) 5.727 1.250 ( -3.558 2.608 7.566) 8.758 1.304 ( -5.494 -0.043 4.436) 7.062 1.337 ( -1.826 -5.798 6.310) 8.761 1.377 ( -3.440 -4.967 2.258) 6.450 1.524 ( 2.728 2.318 5.127) 6.253 1.568 ( 0.856 -0.184 1.568) 1.796 1.599 ( 0.450 -0.621 0.607) 0.978 1.627 ( 0.141 -1.820 -0.210) 1.837 1.689 ( 0.246 2.244 -2.609) 3.450 1.733 ( 1.415 2.053 -2.544) 3.562 1.743 ( -0.084 1.703 0.441) 1.761 1.756 ( 2.442 -1.681 -3.335) 4.462 1.814 ( -0.493 2.532 -1.535) 3.002 1.837 ( -1.433 3.200 -2.619) 4.377 1.878 ( 0.681 1.526 1.835) 2.482 1.915 ( 0.287 -0.968 -2.011) 2.250 1.956 ( 1.376 0.140 0.860) 1.628 1.966 ( 0.527 -1.899 -0.290) 1.992 1.991 ( -1.988 2.129 1.323) 3.199 2.019 ( -0.983 -0.701 1.774) 2.146 2.049 ( 2.470 0.735 0.985) 2.759 2.103 ( 2.385 -3.653 1.580) 4.640 2.159 ( -2.098 0.474 1.471) 2.606 2.190 ( -0.929 -2.156 0.974) 2.542 2.262 ( 1.371 1.657 -2.910) 3.618 2.312 ( 0.149 -2.018 -5.715) 6.062 2.333 ( -1.470 -1.364 0.309) 2.029 2.355 ( -1.579 -3.119 -6.738) 7.591 2.532 ( 1.431 1.239 -1.393) 2.350 2.545 ( 2.411 0.663 -0.011) 2.501 2.576 ( -0.882 3.939 -1.295) 4.240 2.620 ( -1.620 0.405 -1.299) 2.116 2.689 ( -0.406 2.279 -0.382) 2.346 2.717 ( -0.298 0.657 0.862) 1.124 2.747 ( -1.532 0.202 -0.597) 1.656 2.775 ( -2.922 -1.621 -3.417) 4.779 2.833 ( 2.642 6.203 1.489) 6.905 2.867 ( 3.418 0.858 -2.415) 4.272 2.877 ( -0.155 2.731 -0.349) 2.758 2.914 ( 2.350 -1.954 -2.745) 4.108 2.945 ( 0.762 -3.084 0.371) 3.198 3.007 ( 0.923 -3.867 -0.165) 3.979 3.039 ( -1.676 -2.293 -0.247) 2.851 3.063 ( 2.829 -3.726 -2.044) 5.105 3.070 ( 3.100 3.090 0.500) 4.406 3.125 ( -0.937 -1.410 -0.814) 1.878 3.283 ( -5.564 2.151 -0.249) 5.971 3.319 ( -5.510 -1.137 0.203) 5.630 3.421 ( 1.924 3.465 -2.294) 4.579 3.455 ( 0.884 1.076 -1.573) 2.101 3.504 ( 1.599 -3.852 0.893) 4.265 3.532 ( 0.669 -4.642 -0.806) 4.759 4.134 ( 1.162 1.453 2.785) 3.349 4.171 ( 0.572 -1.961 1.407) 2.480 4.190 ( -1.014 -0.154 1.879) 2.140 4.203 ( -0.508 -1.065 0.801) 1.426 5.291 ( 2.405 7.455 -2.945) 8.369 5.399 ( -1.873 5.442 -6.551) 8.720 5.419 ( 1.453 -4.683 -4.858) 6.902 5.453 ( 0.354 1.122 -2.671) 2.919 5.477 ( -0.835 -1.632 -4.693) 5.038 5.482 ( 0.420 -1.530 -3.728) 4.051 5.497 ( -0.572 -0.482 -3.180) 3.266 5.534 ( -1.237 -3.014 -5.690) 6.556 5.640 ( 0.972 4.039 -4.505) 6.128 5.665 ( -0.263 2.975 -2.771) 4.074 5.690 ( 0.749 -0.713 -4.015) 4.146 5.721 ( -0.650 -1.843 -3.770) 4.246 6.214 ( 2.925 4.757 4.241) 7.013 6.297 ( 1.567 -2.515 2.302) 3.753 6.344 ( -0.300 -0.660 -0.792) 1.074 6.371 ( -1.316 -1.704 -0.161) 2.159 6.393 ( 0.379 -0.745 -1.468) 1.690 6.415 ( 1.414 -2.304 -1.144) 2.935 6.509 ( -5.444 2.996 -0.184) 6.217 6.561 ( -5.665 -1.942 -2.601) 6.529 6.728 ( 2.942 1.882 2.120) 4.085 6.751 ( 2.846 -0.233 2.047) 3.513 6.859 ( -2.884 2.977 2.066) 4.631 6.893 ( -3.263 -0.384 2.467) 4.108 7.220 ( 3.858 3.822 2.564) 6.006 7.303 ( 3.215 -4.010 1.767) 5.436 7.356 ( -1.776 0.830 1.217) 2.308 7.388 ( -0.612 -1.915 1.992) 2.830 7.699 ( 3.629 3.483 -3.146) 5.933 7.757 ( 3.616 -1.848 -4.867) 6.338 7.851 ( -1.746 0.974 -0.757) 2.138 7.894 ( -0.633 -2.875 -1.668) 3.384 7.937 ( -0.257 1.447 0.884) 1.715 7.960 ( 0.288 0.205 -1.049) 1.107 8.017 ( -2.892 0.807 -5.868) 6.591 8.064 ( -4.119 -2.735 -6.275) 7.989 8.157 ( 0.668 0.122 3.152) 3.224 8.161 ( 0.098 -0.266 3.832) 3.843 8.187 ( -0.588 0.098 3.370) 3.422 8.191 ( -0.651 -0.315 3.121) 3.204 8.447 ( 3.336 2.766 1.911) 4.736 8.487 ( 5.410 -1.080 3.701) 6.643 8.577 ( -2.199 5.410 0.815) 5.897 8.695 ( -3.895 -6.363 0.457) 7.474 9.158 ( 0.056 0.955 1.194) 1.530 9.164 ( -0.249 0.298 0.309) 0.496 9.172 ( 0.114 -0.517 -0.711) 0.887 9.188 ( -0.758 -2.031 1.145) 2.452 ======================= Grid point 62 (27/45) ======================= q-point: (-0.50 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -0.099 7.245 4.733) 8.654 1.038 ( 0.099 7.245 4.733) 8.654 1.156 ( -1.643 0.671 6.257) 6.504 1.156 ( 1.643 0.671 6.257) 6.504 1.220 ( -2.938 -1.424 6.824) 7.565 1.220 ( 2.938 -1.424 6.824) 7.565 1.325 ( -1.231 -7.369 5.714) 9.406 1.325 ( 1.231 -7.369 5.714) 9.406 1.562 ( -1.304 2.522 1.237) 3.098 1.562 ( 1.304 2.522 1.237) 3.098 1.619 ( -1.051 -2.067 1.002) 2.526 1.619 ( 1.051 -2.067 1.002) 2.526 1.709 ( -1.857 3.581 0.499) 4.065 1.709 ( 1.857 3.581 0.499) 4.065 1.775 ( -1.395 -0.415 -1.912) 2.403 1.775 ( 1.395 -0.415 -1.912) 2.403 1.817 ( -0.619 2.398 -3.549) 4.328 1.817 ( 0.619 2.398 -3.549) 4.328 1.895 ( -1.621 -2.350 -3.627) 4.615 1.895 ( 1.621 -2.350 -3.627) 4.615 1.965 ( -0.447 1.514 0.939) 1.837 1.965 ( 0.447 1.514 0.939) 1.837 1.997 ( -1.535 -0.445 1.993) 2.554 1.997 ( 1.535 -0.445 1.993) 2.554 2.105 ( -3.177 1.319 2.482) 4.242 2.105 ( 3.177 1.319 2.482) 4.242 2.154 ( -2.577 -2.929 1.395) 4.143 2.154 ( 2.577 -2.929 1.395) 4.143 2.298 ( -2.220 -0.054 -1.505) 2.682 2.298 ( 2.220 -0.054 -1.505) 2.682 2.327 ( -1.316 -2.269 -6.867) 7.351 2.327 ( 1.316 -2.269 -6.867) 7.351 2.557 ( -1.215 3.247 -0.901) 3.582 2.557 ( 1.215 3.247 -0.901) 3.582 2.587 ( -1.970 1.307 0.552) 2.427 2.587 ( 1.970 1.307 0.552) 2.427 2.705 ( -1.778 -0.055 -1.692) 2.455 2.705 ( 1.778 -0.055 -1.692) 2.455 2.733 ( -1.153 -1.349 -1.894) 2.595 2.733 ( 1.153 -1.349 -1.894) 2.595 2.866 ( -0.915 5.920 2.178) 6.374 2.866 ( 0.915 5.920 2.178) 6.374 2.930 ( -1.492 -0.705 -2.502) 2.997 2.930 ( 1.492 -0.705 -2.502) 2.997 2.967 ( -3.285 0.093 -2.235) 3.974 2.967 ( 3.285 0.093 -2.235) 3.974 3.057 ( -2.537 -6.087 -0.102) 6.595 3.057 ( 2.537 -6.087 -0.102) 6.595 3.150 ( -2.367 2.965 -0.661) 3.852 3.150 ( 2.367 2.965 -0.661) 3.852 3.212 ( -3.738 -3.028 1.912) 5.177 3.212 ( 3.738 -3.028 1.912) 5.177 3.453 ( -1.200 2.904 -2.166) 3.816 3.453 ( 1.200 2.904 -2.166) 3.816 3.529 ( -0.982 -4.424 -0.808) 4.603 3.529 ( 0.982 -4.424 -0.808) 4.603 4.160 ( -1.569 0.997 2.317) 2.971 4.160 ( 1.569 0.997 2.317) 2.971 4.190 ( -0.831 -1.927 0.755) 2.230 4.190 ( 0.831 -1.927 0.755) 2.230 5.347 ( -3.392 7.129 -4.803) 9.241 5.347 ( 3.392 7.129 -4.803) 9.241 5.449 ( -1.434 -2.113 -4.743) 5.387 5.449 ( 1.434 -2.113 -4.743) 5.387 5.476 ( -1.274 -0.793 -2.731) 3.116 5.476 ( 1.274 -0.793 -2.731) 3.116 5.505 ( -1.641 -2.685 -5.002) 5.910 5.505 ( 1.641 -2.685 -5.002) 5.910 5.657 ( -0.757 3.315 -3.781) 5.085 5.657 ( 0.757 3.315 -3.781) 5.085 5.706 ( -0.927 -1.257 -3.925) 4.224 5.706 ( 0.927 -1.257 -3.925) 4.224 6.282 ( -3.761 3.743 1.936) 5.649 6.282 ( 3.761 3.743 1.936) 5.649 6.348 ( -1.128 -2.981 -0.567) 3.237 6.348 ( 1.128 -2.981 -0.567) 3.237 6.423 ( -3.336 0.767 0.366) 3.443 6.423 ( 3.336 0.767 0.366) 3.443 6.463 ( -4.209 -2.587 -0.849) 5.013 6.463 ( 4.209 -2.587 -0.849) 5.013 6.791 ( -3.203 2.484 2.471) 4.747 6.791 ( 3.203 2.484 2.471) 4.747 6.821 ( -3.638 -0.400 2.884) 4.660 6.821 ( 3.638 -0.400 2.884) 4.660 7.295 ( -3.790 3.167 1.982) 5.322 7.295 ( 3.790 3.167 1.982) 5.322 7.363 ( -2.148 -3.461 1.823) 4.463 7.363 ( 2.148 -3.461 1.823) 4.463 7.787 ( -5.002 2.193 -2.534) 6.021 7.787 ( 5.002 2.193 -2.534) 6.021 7.841 ( -4.719 -2.739 -3.833) 6.668 7.841 ( 4.719 -2.739 -3.833) 6.668 7.945 ( -1.262 2.707 -2.445) 3.860 7.945 ( 1.262 2.707 -2.445) 3.860 8.007 ( -1.763 -3.155 -3.785) 5.233 8.007 ( 1.763 -3.155 -3.785) 5.233 8.168 ( -0.153 0.577 3.885) 3.931 8.168 ( 0.153 0.577 3.885) 3.931 8.178 ( -0.333 -0.343 3.614) 3.646 8.178 ( 0.333 -0.343 3.614) 3.646 8.515 ( -3.570 4.587 1.591) 6.026 8.515 ( 3.570 4.587 1.591) 6.026 8.602 ( -5.883 -4.160 2.025) 7.484 8.602 ( 5.883 -4.160 2.025) 7.484 9.160 ( -0.177 0.599 0.455) 0.773 9.160 ( 0.177 0.599 0.455) 0.773 9.176 ( -0.437 -1.029 0.072) 1.121 9.176 ( 0.437 -1.029 0.072) 1.121 ======================= Grid point 75 (28/45) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.000 0.000 11.694) 11.694 1.088 ( 0.000 0.000 12.668) 12.668 1.190 ( 0.000 0.000 -2.824) 2.824 1.213 ( 0.000 0.000 3.964) 3.964 1.290 ( 0.000 0.000 -6.035) 6.035 1.350 ( 0.000 0.000 2.919) 2.919 1.392 ( 0.000 0.000 -0.587) 0.587 1.515 ( 0.000 0.000 -3.130) 3.130 1.548 ( 0.000 0.000 5.086) 5.086 1.585 ( 0.000 0.000 2.277) 2.277 1.598 ( 0.000 0.000 1.982) 1.982 1.615 ( 0.000 0.000 -5.426) 5.426 1.665 ( 0.000 0.000 -10.355) 10.355 1.698 ( 0.000 0.000 -0.142) 0.142 1.702 ( 0.000 0.000 2.082) 2.082 1.759 ( 0.000 0.000 0.215) 0.215 1.796 ( 0.000 0.000 -1.798) 1.798 1.818 ( 0.000 0.000 1.495) 1.495 1.830 ( 0.000 0.000 -1.066) 1.066 1.887 ( 0.000 0.000 4.300) 4.300 1.896 ( 0.000 0.000 -2.237) 2.237 1.901 ( 0.000 0.000 1.328) 1.328 1.951 ( 0.000 0.000 0.146) 0.146 1.964 ( 0.000 0.000 -8.804) 8.804 2.170 ( 0.000 0.000 8.713) 8.713 2.227 ( 0.000 0.000 2.995) 2.995 2.252 ( 0.000 0.000 -0.156) 0.156 2.265 ( 0.000 0.000 -0.425) 0.425 2.317 ( 0.000 0.000 2.609) 2.609 2.344 ( 0.000 0.000 -1.371) 1.371 2.371 ( 0.000 0.000 -0.002) 0.002 2.412 ( 0.000 0.000 7.034) 7.034 2.424 ( 0.000 0.000 1.556) 1.556 2.481 ( 0.000 0.000 -0.398) 0.398 2.547 ( 0.000 0.000 -1.307) 1.307 2.556 ( 0.000 0.000 5.265) 5.265 2.614 ( 0.000 0.000 0.297) 0.297 2.676 ( 0.000 0.000 2.596) 2.596 2.715 ( 0.000 0.000 -5.219) 5.219 2.738 ( 0.000 0.000 -2.776) 2.776 2.781 ( 0.000 0.000 0.247) 0.247 2.805 ( 0.000 0.000 -3.723) 3.723 2.884 ( 0.000 0.000 0.004) 0.004 2.888 ( 0.000 0.000 -4.742) 4.742 2.894 ( 0.000 0.000 -0.599) 0.599 2.957 ( 0.000 0.000 -10.814) 10.814 3.014 ( 0.000 0.000 2.133) 2.133 3.018 ( 0.000 0.000 -1.176) 1.176 3.021 ( 0.000 0.000 0.324) 0.324 3.218 ( 0.000 0.000 0.466) 0.466 3.222 ( 0.000 0.000 -5.657) 5.657 3.302 ( 0.000 0.000 0.526) 0.526 3.351 ( 0.000 0.000 -0.261) 0.261 3.388 ( 0.000 0.000 -6.497) 6.497 3.652 ( 0.000 0.000 2.580) 2.580 3.684 ( 0.000 0.000 1.636) 1.636 4.182 ( 0.000 0.000 4.393) 4.393 4.235 ( 0.000 0.000 0.622) 0.622 4.241 ( 0.000 0.000 -0.042) 0.042 4.258 ( 0.000 0.000 1.084) 1.084 5.205 ( 0.000 0.000 8.917) 8.917 5.264 ( 0.000 0.000 6.720) 6.720 5.405 ( 0.000 0.000 -0.160) 0.160 5.433 ( 0.000 0.000 -2.374) 2.374 5.469 ( 0.000 0.000 -4.114) 4.114 5.483 ( 0.000 0.000 -2.457) 2.457 5.492 ( 0.000 0.000 -1.284) 1.284 5.493 ( 0.000 0.000 -4.401) 4.401 5.500 ( 0.000 0.000 -4.515) 4.515 5.513 ( 0.000 0.000 -2.712) 2.712 5.515 ( 0.000 0.000 -5.461) 5.461 5.590 ( 0.000 0.000 -7.857) 7.857 6.221 ( 0.000 0.000 6.811) 6.811 6.332 ( 0.000 0.000 0.220) 0.220 6.389 ( 0.000 0.000 0.998) 0.998 6.449 ( 0.000 0.000 -0.208) 0.208 6.484 ( 0.000 0.000 -1.211) 1.211 6.485 ( 0.000 0.000 -2.306) 2.306 6.516 ( 0.000 0.000 -0.585) 0.585 6.544 ( 0.000 0.000 -3.536) 3.536 6.670 ( 0.000 0.000 2.342) 2.342 6.682 ( 0.000 0.000 1.620) 1.620 6.821 ( 0.000 0.000 3.953) 3.953 6.932 ( 0.000 0.000 -0.326) 0.326 7.184 ( 0.000 0.000 4.046) 4.046 7.380 ( 0.000 0.000 -5.655) 5.655 7.430 ( 0.000 0.000 7.317) 7.317 7.463 ( 0.000 0.000 4.065) 4.065 7.572 ( 0.000 0.000 4.768) 4.768 7.633 ( 0.000 0.000 -4.307) 4.307 7.788 ( 0.000 0.000 -5.854) 5.854 7.852 ( 0.000 0.000 -7.964) 7.964 7.923 ( 0.000 0.000 -0.843) 0.843 7.957 ( 0.000 0.000 -1.873) 1.873 8.017 ( 0.000 0.000 -5.494) 5.494 8.018 ( 0.000 0.000 -1.109) 1.109 8.207 ( 0.000 0.000 3.251) 3.251 8.268 ( 0.000 0.000 7.469) 7.469 8.283 ( 0.000 0.000 5.223) 5.223 8.315 ( 0.000 0.000 -1.895) 1.895 8.366 ( 0.000 0.000 8.544) 8.544 8.431 ( 0.000 0.000 -1.555) 1.555 8.488 ( 0.000 0.000 0.538) 0.538 8.741 ( 0.000 0.000 -10.227) 10.227 9.122 ( 0.000 0.000 -1.324) 1.324 9.153 ( 0.000 0.000 -0.402) 0.402 9.229 ( 0.000 0.000 3.122) 3.122 9.317 ( 0.000 0.000 -1.406) 1.406 ======================= Grid point 76 (29/45) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 4.513 0.000 11.234) 12.107 1.094 ( 0.845 0.000 9.242) 9.280 1.174 ( -2.703 0.000 2.504) 3.685 1.239 ( 4.041 0.000 1.045) 4.174 1.254 ( -8.783 0.000 5.630) 10.433 1.356 ( 6.378 0.000 -6.206) 8.899 1.391 ( -1.257 0.000 -0.205) 1.274 1.518 ( 0.348 0.000 -2.555) 2.579 1.556 ( -1.925 0.000 -2.412) 3.086 1.559 ( -2.495 0.000 -1.227) 2.780 1.577 ( -1.054 0.000 -0.282) 1.091 1.600 ( 1.279 0.000 0.950) 1.593 1.653 ( -2.758 0.000 1.304) 3.051 1.686 ( 1.029 0.000 -3.180) 3.342 1.712 ( 1.372 0.000 -2.764) 3.086 1.759 ( -1.671 0.000 3.778) 4.131 1.773 ( -1.857 0.000 0.639) 1.964 1.835 ( -2.313 0.000 -2.431) 3.356 1.853 ( 3.895 0.000 -1.169) 4.066 1.897 ( 0.742 0.000 4.181) 4.246 1.917 ( 2.958 0.000 -3.540) 4.613 1.920 ( 2.326 0.000 2.757) 3.608 1.959 ( 0.546 0.000 0.583) 0.799 1.979 ( 0.629 0.000 -6.239) 6.270 2.177 ( 0.903 0.000 4.532) 4.621 2.231 ( 0.269 0.000 3.045) 3.057 2.240 ( -0.575 0.000 -0.043) 0.577 2.262 ( -0.714 0.000 -0.688) 0.992 2.305 ( -2.282 0.000 -0.687) 2.383 2.318 ( -0.118 0.000 0.902) 0.910 2.359 ( -0.645 0.000 1.383) 1.527 2.430 ( -1.317 0.000 -1.065) 1.694 2.439 ( 2.584 0.000 6.115) 6.638 2.502 ( 2.297 0.000 1.594) 2.796 2.525 ( -1.483 0.000 2.495) 2.902 2.588 ( 2.376 0.000 2.079) 3.157 2.593 ( -2.220 0.000 2.852) 3.614 2.666 ( -1.218 0.000 2.353) 2.650 2.670 ( -1.689 0.000 -4.366) 4.682 2.692 ( -2.784 0.000 -6.077) 6.685 2.810 ( 0.677 0.000 -0.066) 0.680 2.846 ( -1.522 0.000 -2.105) 2.598 2.861 ( -0.790 0.000 -2.019) 2.168 2.903 ( -0.882 0.000 -2.704) 2.844 2.917 ( 4.296 0.000 -1.458) 4.537 2.935 ( 3.894 0.000 -4.517) 5.963 3.018 ( 0.489 0.000 0.205) 0.531 3.032 ( 0.567 0.000 0.027) 0.568 3.068 ( 1.566 0.000 -2.340) 2.816 3.181 ( -3.986 0.000 -1.082) 4.130 3.237 ( 2.472 0.000 -4.926) 5.511 3.301 ( 0.222 0.000 -0.353) 0.417 3.344 ( -0.943 0.000 -1.099) 1.448 3.369 ( -2.236 0.000 -6.451) 6.827 3.661 ( 0.945 0.000 2.374) 2.555 3.685 ( -0.008 0.000 1.624) 1.624 4.194 ( 1.321 0.000 4.071) 4.280 4.232 ( -0.166 0.000 0.352) 0.389 4.239 ( -0.303 0.000 -0.195) 0.360 4.249 ( -1.023 0.000 1.714) 1.996 5.209 ( 0.510 0.000 8.342) 8.357 5.251 ( -1.303 0.000 6.776) 6.900 5.410 ( 0.609 0.000 -0.542) 0.815 5.424 ( -0.249 0.000 -2.828) 2.839 5.456 ( -1.600 0.000 -2.754) 3.185 5.457 ( -1.876 0.000 -2.188) 2.883 5.497 ( 1.941 0.000 -3.725) 4.200 5.520 ( 1.211 0.000 -4.604) 4.760 5.522 ( 0.990 0.000 -3.020) 3.178 5.525 ( 1.067 0.000 -2.776) 2.974 5.526 ( 0.847 0.000 -4.937) 5.009 5.577 ( -1.338 0.000 -7.652) 7.768 6.233 ( 1.408 0.000 6.298) 6.453 6.331 ( -1.523 0.000 2.299) 2.758 6.362 ( -0.585 0.000 -0.028) 0.586 6.454 ( 0.681 0.000 -0.327) 0.755 6.456 ( -2.873 0.000 -1.991) 3.495 6.493 ( 0.921 0.000 -1.475) 1.739 6.504 ( -1.289 0.000 -0.740) 1.486 6.534 ( -0.969 0.000 -2.693) 2.861 6.692 ( 2.131 0.000 2.266) 3.111 6.712 ( 2.331 0.000 1.682) 2.874 6.814 ( -0.161 0.000 3.614) 3.617 6.908 ( -2.635 0.000 0.032) 2.635 7.218 ( 3.580 0.000 4.678) 5.891 7.387 ( -3.524 0.000 6.479) 7.375 7.466 ( 7.707 0.000 -6.874) 10.327 7.475 ( 1.273 0.000 4.075) 4.269 7.545 ( -2.146 0.000 3.959) 4.503 7.668 ( 2.952 0.000 -3.951) 4.932 7.770 ( -1.877 0.000 -5.640) 5.944 7.799 ( -6.151 0.000 -9.750) 11.528 7.931 ( 0.007 0.000 -0.867) 0.867 7.932 ( -1.298 0.000 -1.605) 2.064 8.005 ( 0.125 0.000 -1.764) 1.768 8.028 ( -0.059 0.000 -2.678) 2.678 8.218 ( 1.129 0.000 3.627) 3.798 8.271 ( -1.188 0.000 5.005) 5.144 8.278 ( 1.122 0.000 7.980) 8.058 8.334 ( 1.934 0.000 -1.890) 2.704 8.338 ( -1.983 0.000 8.301) 8.534 8.415 ( -1.642 0.000 -1.636) 2.317 8.557 ( 5.865 0.000 -1.243) 5.995 8.724 ( -2.062 0.000 -9.082) 9.313 9.129 ( 0.812 0.000 -0.842) 1.169 9.155 ( 0.133 0.000 -0.180) 0.224 9.224 ( -0.336 0.000 2.554) 2.576 9.280 ( -3.428 0.000 -0.214) 3.434 ======================= Grid point 77 (30/45) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -8.925 0.000 9.312) 12.899 1.084 ( 8.925 0.000 9.312) 12.899 1.124 ( -2.425 0.000 5.198) 5.736 1.124 ( 2.425 0.000 5.198) 5.736 1.328 ( -5.036 0.000 0.919) 5.119 1.328 ( 5.036 0.000 0.919) 5.119 1.480 ( -6.240 0.000 -6.942) 9.334 1.480 ( 6.240 0.000 -6.942) 9.334 1.530 ( -0.957 0.000 -2.233) 2.430 1.530 ( 0.957 0.000 -2.233) 2.430 1.577 ( -1.953 0.000 -0.431) 2.000 1.577 ( 1.953 0.000 -0.431) 2.000 1.694 ( -4.615 0.000 5.595) 7.253 1.694 ( 4.615 0.000 5.595) 7.253 1.708 ( -1.416 0.000 0.263) 1.440 1.708 ( 1.416 0.000 0.263) 1.440 1.785 ( -2.566 0.000 -4.066) 4.808 1.785 ( 2.566 0.000 -4.066) 4.808 1.897 ( -1.157 0.000 1.156) 1.636 1.897 ( 1.157 0.000 1.156) 1.636 1.959 ( -1.084 0.000 3.444) 3.611 1.959 ( 1.084 0.000 3.444) 3.611 1.967 ( -1.969 0.000 -4.201) 4.640 1.967 ( 1.969 0.000 -4.201) 4.640 2.210 ( -2.487 0.000 0.895) 2.643 2.210 ( 2.487 0.000 0.895) 2.643 2.244 ( -0.969 0.000 -0.590) 1.134 2.244 ( 0.969 0.000 -0.590) 1.134 2.297 ( -1.459 0.000 0.656) 1.599 2.297 ( 1.459 0.000 0.656) 1.599 2.384 ( -2.890 0.000 -0.612) 2.954 2.384 ( 2.890 0.000 -0.612) 2.954 2.489 ( -2.529 0.000 4.374) 5.053 2.489 ( 2.529 0.000 4.374) 5.053 2.548 ( -2.653 0.000 4.456) 5.186 2.548 ( 2.653 0.000 4.456) 5.186 2.633 ( -2.313 0.000 1.977) 3.043 2.633 ( 2.313 0.000 1.977) 3.043 2.661 ( -0.629 0.000 -6.609) 6.639 2.661 ( 0.629 0.000 -6.609) 6.639 2.815 ( -0.706 0.000 -1.043) 1.259 2.815 ( 0.706 0.000 -1.043) 1.259 2.872 ( -1.744 0.000 -1.925) 2.598 2.872 ( 1.744 0.000 -1.925) 2.598 2.992 ( -1.644 0.000 -1.955) 2.555 2.992 ( 1.644 0.000 -1.955) 2.555 3.031 ( -0.657 0.000 0.543) 0.853 3.031 ( 0.657 0.000 0.543) 0.853 3.091 ( -4.276 0.000 -2.208) 4.812 3.091 ( 4.276 0.000 -2.208) 4.812 3.307 ( -4.295 0.000 -5.843) 7.252 3.307 ( 4.295 0.000 -5.843) 7.252 3.318 ( -1.558 0.000 -1.618) 2.246 3.318 ( 1.558 0.000 -1.618) 2.246 3.678 ( -0.754 0.000 1.863) 2.010 3.678 ( 0.754 0.000 1.863) 2.010 4.223 ( -1.672 0.000 3.043) 3.472 4.223 ( 1.672 0.000 3.043) 3.472 4.233 ( -0.244 0.000 -0.138) 0.280 4.233 ( 0.244 0.000 -0.138) 0.280 5.225 ( -1.255 0.000 7.295) 7.402 5.225 ( 1.255 0.000 7.295) 7.402 5.428 ( -1.318 0.000 -1.352) 1.888 5.428 ( 1.318 0.000 -1.352) 1.888 5.431 ( -0.952 0.000 -2.730) 2.892 5.431 ( 0.952 0.000 -2.730) 2.892 5.526 ( -0.800 0.000 -3.278) 3.374 5.526 ( 0.800 0.000 -3.278) 3.374 5.534 ( -0.190 0.000 -2.897) 2.903 5.534 ( 0.190 0.000 -2.897) 2.903 5.547 ( -1.648 0.000 -7.097) 7.286 5.547 ( 1.648 0.000 -7.097) 7.286 6.275 ( -3.132 0.000 5.009) 5.908 6.275 ( 3.132 0.000 5.009) 5.908 6.397 ( -3.149 0.000 -1.378) 3.438 6.397 ( 3.149 0.000 -1.378) 3.438 6.475 ( -1.548 0.000 -0.776) 1.732 6.475 ( 1.548 0.000 -0.776) 1.732 6.514 ( -1.190 0.000 -1.690) 2.067 6.514 ( 1.190 0.000 -1.690) 2.067 6.726 ( -1.087 0.000 2.292) 2.537 6.726 ( 1.087 0.000 2.292) 2.537 6.846 ( -3.552 0.000 1.596) 3.895 6.846 ( 3.552 0.000 1.596) 3.895 7.302 ( -5.211 0.000 5.848) 7.833 7.302 ( 5.211 0.000 5.848) 7.833 7.506 ( -2.044 0.000 4.024) 4.513 7.506 ( 2.044 0.000 4.024) 4.513 7.640 ( -10.262 0.000 -9.691) 14.115 7.640 ( 10.262 0.000 -9.691) 14.115 7.724 ( -3.006 0.000 -4.912) 5.759 7.724 ( 3.006 0.000 -4.912) 5.759 7.925 ( -0.463 0.000 -0.801) 0.925 7.925 ( 0.463 0.000 -0.801) 0.925 8.018 ( -0.875 0.000 -1.937) 2.126 8.018 ( 0.875 0.000 -1.937) 2.126 8.244 ( -1.650 0.000 4.392) 4.692 8.244 ( 1.650 0.000 4.392) 4.692 8.305 ( -1.727 0.000 8.282) 8.460 8.305 ( 1.727 0.000 8.282) 8.460 8.376 ( -2.487 0.000 -1.800) 3.070 8.376 ( 2.487 0.000 -1.800) 3.070 8.660 ( -4.917 0.000 -5.504) 7.380 8.660 ( 4.917 0.000 -5.504) 7.380 9.149 ( -1.005 0.000 -0.027) 1.005 9.149 ( 1.005 0.000 -0.027) 1.005 9.229 ( -1.400 0.000 1.337) 1.936 9.229 ( 1.400 0.000 1.337) 1.936 ======================= Grid point 80 (31/45) ======================= q-point: ( 0.00 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 0.000 6.554 9.757) 11.754 1.128 ( 0.000 2.497 12.670) 12.913 1.206 ( 0.000 0.975 0.064) 0.977 1.249 ( 0.000 3.721 2.500) 4.482 1.314 ( 0.000 2.306 -4.459) 5.020 1.343 ( 0.000 -0.566 1.623) 1.719 1.411 ( 0.000 1.190 -0.321) 1.233 1.511 ( 0.000 -2.330 3.675) 4.352 1.546 ( 0.000 -4.342 -5.658) 7.132 1.561 ( 0.000 1.424 1.125) 1.814 1.585 ( 0.000 3.953 -1.624) 4.273 1.608 ( 0.000 0.960 1.489) 1.772 1.656 ( 0.000 -5.325 -1.623) 5.567 1.716 ( 0.000 -1.034 1.432) 1.766 1.720 ( 0.000 0.189 -0.821) 0.843 1.742 ( 0.000 2.904 -0.623) 2.970 1.772 ( 0.000 0.056 -1.790) 1.790 1.821 ( 0.000 -0.000 1.725) 1.725 1.831 ( 0.000 -0.151 -0.176) 0.232 1.917 ( 0.000 3.965 -1.032) 4.097 1.928 ( 0.000 2.506 -1.760) 3.062 1.937 ( 0.000 1.345 -0.351) 1.390 1.939 ( 0.000 -1.567 -2.757) 3.171 1.982 ( 0.000 2.130 -3.060) 3.728 2.158 ( 0.000 -4.459 5.363) 6.975 2.178 ( 0.000 0.089 5.336) 5.336 2.209 ( 0.000 -5.216 2.525) 5.795 2.230 ( 0.000 -1.816 4.415) 4.773 2.291 ( 0.000 -1.263 0.982) 1.600 2.321 ( 0.000 -2.257 -2.633) 3.468 2.336 ( 0.000 -2.799 -0.485) 2.840 2.412 ( 0.000 1.288 -0.143) 1.296 2.471 ( 0.000 -0.136 -0.775) 0.787 2.497 ( 0.000 3.286 2.167) 3.937 2.573 ( 0.000 1.340 -1.401) 1.939 2.590 ( 0.000 -2.110 2.833) 3.532 2.656 ( 0.000 7.673 5.125) 9.227 2.674 ( 0.000 0.250 -3.910) 3.918 2.697 ( 0.000 -2.637 -6.072) 6.620 2.741 ( 0.000 1.994 1.998) 2.822 2.768 ( 0.000 -0.383 -0.402) 0.555 2.773 ( 0.000 -3.224 -2.797) 4.268 2.834 ( 0.000 1.983 -3.862) 4.342 2.879 ( 0.000 -4.037 -8.116) 9.065 2.965 ( 0.000 -1.182 0.806) 1.431 2.991 ( 0.000 5.168 1.987) 5.537 3.018 ( 0.000 1.232 1.557) 1.985 3.026 ( 0.000 2.017 -1.052) 2.275 3.034 ( 0.000 0.468 -2.706) 2.746 3.194 ( 0.000 -3.009 -3.874) 4.906 3.250 ( 0.000 3.419 -1.362) 3.680 3.303 ( 0.000 -2.727 -2.933) 4.004 3.328 ( 0.000 2.207 1.031) 2.436 3.410 ( 0.000 0.829 -3.660) 3.753 3.619 ( 0.000 -3.072 2.322) 3.851 3.641 ( 0.000 -4.122 2.076) 4.615 4.177 ( 0.000 -0.281 3.677) 3.688 4.224 ( 0.000 -1.588 0.307) 1.617 4.229 ( 0.000 -0.591 0.443) 0.739 4.245 ( 0.000 -1.189 0.811) 1.439 5.211 ( 0.000 0.658 5.274) 5.315 5.276 ( 0.000 1.425 2.680) 3.035 5.399 ( 0.000 -4.504 -5.559) 7.155 5.399 ( 0.000 -0.325 -1.181) 1.225 5.434 ( 0.000 -1.486 -2.447) 2.863 5.449 ( 0.000 -3.647 -4.223) 5.580 5.465 ( 0.000 -1.956 -3.936) 4.395 5.486 ( 0.000 -2.222 -5.153) 5.611 5.490 ( 0.000 4.791 -0.370) 4.806 5.569 ( 0.000 4.395 -0.703) 4.451 5.594 ( 0.000 4.026 -3.635) 5.424 5.636 ( 0.000 2.988 -4.717) 5.584 6.237 ( 0.000 1.398 5.962) 6.123 6.337 ( 0.000 0.386 0.190) 0.430 6.389 ( 0.000 -0.507 -0.469) 0.691 6.396 ( 0.000 -4.745 0.292) 4.754 6.420 ( 0.000 -3.772 -1.078) 3.923 6.442 ( 0.000 -3.349 -1.013) 3.498 6.520 ( 0.000 0.894 -0.112) 0.901 6.563 ( 0.000 0.952 -3.008) 3.155 6.698 ( 0.000 2.016 1.951) 2.805 6.724 ( 0.000 2.337 0.526) 2.396 6.853 ( 0.000 3.082 3.156) 4.411 6.940 ( 0.000 0.664 -0.184) 0.689 7.198 ( 0.000 1.462 3.798) 4.069 7.350 ( 0.000 -2.589 -2.486) 3.589 7.430 ( 0.000 -0.030 6.605) 6.605 7.462 ( 0.000 -0.428 3.121) 3.150 7.594 ( 0.000 1.934 2.873) 3.463 7.641 ( 0.000 0.642 -3.809) 3.863 7.809 ( 0.000 2.100 -6.174) 6.521 7.853 ( 0.000 0.089 -6.601) 6.602 7.907 ( 0.000 -1.486 -0.930) 1.753 7.946 ( 0.000 -0.807 -3.256) 3.354 7.999 ( 0.000 -1.602 -4.179) 4.476 8.008 ( 0.000 -0.991 -0.881) 1.326 8.210 ( 0.000 0.313 3.573) 3.587 8.257 ( 0.000 -0.599 5.092) 5.127 8.283 ( 0.000 -0.010 5.140) 5.140 8.321 ( 0.000 -2.431 6.518) 6.956 8.362 ( 0.000 3.429 -0.245) 3.438 8.488 ( 0.000 4.042 -0.393) 4.061 8.488 ( 0.000 -0.068 0.364) 0.370 8.717 ( 0.000 -2.360 -9.125) 9.425 9.132 ( 0.000 0.923 -0.901) 1.290 9.158 ( 0.000 0.565 -0.184) 0.594 9.218 ( 0.000 -1.070 2.674) 2.880 9.285 ( 0.000 -2.902 -0.413) 2.931 ======================= Grid point 81 (32/45) ======================= q-point: ( 0.25 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 2.487 5.129 9.582) 11.149 1.127 ( -0.356 1.768 9.624) 9.791 1.207 ( -3.106 2.984 3.219) 5.377 1.225 ( 0.797 1.337 1.156) 1.939 1.322 ( -1.132 3.116 5.635) 6.538 1.367 ( 4.830 0.973 -4.865) 6.924 1.402 ( -1.387 1.131 1.326) 2.227 1.513 ( -0.718 -3.258 0.767) 3.423 1.540 ( 0.670 -1.207 -2.305) 2.687 1.554 ( -3.107 -1.002 -1.924) 3.789 1.586 ( 2.346 -0.172 1.716) 2.912 1.593 ( 0.328 3.551 -3.078) 4.711 1.649 ( -2.385 -0.842 0.921) 2.692 1.682 ( -2.490 1.037 -5.078) 5.750 1.730 ( 1.113 1.037 2.550) 2.969 1.750 ( 1.618 -0.874 -0.466) 1.897 1.798 ( 1.358 -1.486 1.336) 2.416 1.802 ( -1.016 3.051 0.562) 3.264 1.840 ( -1.440 -2.111 -1.568) 2.998 1.886 ( -2.777 -1.047 -1.064) 3.153 1.944 ( 1.382 0.908 0.232) 1.669 1.946 ( 1.415 1.937 0.308) 2.419 1.954 ( 2.289 1.674 -1.452) 3.186 2.002 ( 1.161 1.358 -2.125) 2.776 2.180 ( 1.041 -3.643 3.924) 5.455 2.190 ( 1.255 -0.598 4.825) 5.022 2.207 ( 1.314 -2.622 0.217) 2.941 2.251 ( 0.161 -0.964 3.111) 3.261 2.275 ( -2.769 -2.675 -1.392) 4.094 2.282 ( -0.496 -2.167 0.376) 2.254 2.314 ( -1.588 -3.279 -0.764) 3.722 2.403 ( -2.157 0.209 -1.050) 2.408 2.480 ( 0.929 0.622 0.224) 1.140 2.525 ( 0.963 0.778 0.989) 1.584 2.543 ( -0.315 0.960 1.529) 1.832 2.591 ( -0.683 1.391 2.793) 3.194 2.631 ( -0.527 0.862 -1.337) 1.676 2.673 ( -1.377 -0.856 -6.683) 6.877 2.708 ( 0.746 5.234 1.316) 5.448 2.731 ( -0.895 4.795 1.433) 5.084 2.754 ( -0.118 -3.132 -1.642) 3.538 2.806 ( -0.990 -1.424 -2.320) 2.897 2.857 ( 3.606 -1.145 -2.192) 4.372 2.884 ( 2.805 -2.329 -4.661) 5.918 2.967 ( -0.162 -1.653 0.471) 1.727 2.991 ( 0.279 4.528 0.121) 4.538 2.995 ( -2.383 1.888 -2.143) 3.719 3.039 ( 0.704 2.471 -0.509) 2.619 3.070 ( 2.734 -1.227 0.457) 3.031 3.196 ( -1.438 -0.451 -3.251) 3.583 3.234 ( 0.268 1.161 -1.230) 1.713 3.304 ( 0.185 -1.372 -3.688) 3.939 3.329 ( 0.020 1.706 -0.003) 1.706 3.393 ( -1.914 1.258 -3.471) 4.158 3.623 ( 0.546 -3.587 2.194) 4.240 3.641 ( -0.071 -4.209 1.830) 4.590 4.187 ( 1.035 -0.524 3.314) 3.511 4.221 ( -0.212 -1.383 0.293) 1.430 4.226 ( -0.334 -0.808 0.263) 0.913 4.236 ( -0.868 -1.122 1.189) 1.851 5.218 ( 0.835 0.955 4.852) 5.015 5.265 ( -1.180 1.491 2.956) 3.515 5.394 ( -0.313 -0.725 -1.987) 2.138 5.398 ( -0.191 -2.980 -4.695) 5.564 5.433 ( 0.159 -2.560 -3.493) 4.333 5.446 ( -0.423 -1.830 -3.935) 4.360 5.469 ( 0.569 -1.831 -2.770) 3.369 5.484 ( -0.158 -2.341 -4.343) 4.937 5.514 ( 1.867 3.026 -1.420) 3.829 5.563 ( -0.637 3.936 -1.415) 4.231 5.602 ( 0.728 3.698 -3.396) 5.073 5.630 ( -0.616 3.145 -4.452) 5.485 6.250 ( 1.485 1.452 5.325) 5.716 6.340 ( -0.747 0.553 1.483) 1.750 6.361 ( -1.102 -0.700 -0.581) 1.429 6.404 ( -0.291 -3.961 -0.701) 4.033 6.415 ( 0.320 -2.925 -0.332) 2.961 6.456 ( 1.379 -2.992 -1.128) 3.483 6.497 ( -2.292 -0.175 -0.033) 2.299 6.534 ( -2.667 0.008 -2.196) 3.455 6.722 ( 2.442 2.273 1.912) 3.845 6.751 ( 2.422 2.549 0.670) 3.579 6.841 ( -1.028 2.491 2.942) 3.990 6.916 ( -2.619 0.633 0.068) 2.696 7.234 ( 3.677 1.613 4.379) 5.941 7.389 ( -0.857 -0.387 4.301) 4.402 7.417 ( 2.552 -2.378 1.008) 3.631 7.477 ( 1.418 -0.968 2.561) 3.083 7.581 ( 0.120 2.781 -0.099) 2.785 7.671 ( 2.640 0.175 -4.052) 4.839 7.774 ( -3.589 0.544 -6.314) 7.283 7.816 ( -4.801 1.345 -8.946) 10.241 7.915 ( 0.413 -1.359 -0.942) 1.704 7.928 ( -0.669 -0.198 -0.927) 1.160 7.994 ( 0.113 -1.120 -1.519) 1.891 8.012 ( -0.065 -1.437 -1.987) 2.453 8.220 ( 1.061 0.250 3.786) 3.940 8.260 ( 0.182 -0.780 5.394) 5.453 8.275 ( -0.656 -0.038 4.966) 5.009 8.306 ( -1.325 -2.000 6.317) 6.757 8.382 ( 2.134 3.772 -0.263) 4.342 8.468 ( -1.653 3.959 -0.652) 4.339 8.549 ( 5.054 -0.820 -1.039) 5.224 8.700 ( -1.975 -2.308 -7.986) 8.544 9.137 ( 0.617 0.765 -0.548) 1.125 9.159 ( 0.003 0.414 -0.018) 0.414 9.214 ( -0.285 -1.004 2.201) 2.436 9.256 ( -2.633 -2.154 0.300) 3.415 ======================= Grid point 82 (33/45) ======================= q-point: (-0.50 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -4.528 1.554 8.413) 9.680 1.077 ( 4.528 1.554 8.413) 9.680 1.200 ( -2.197 4.703 3.620) 6.329 1.200 ( 2.197 4.703 3.620) 6.329 1.350 ( -3.402 1.562 4.905) 6.170 1.350 ( 3.402 1.562 4.905) 6.170 1.461 ( -4.530 -1.877 -3.374) 5.952 1.461 ( 4.530 -1.877 -3.374) 5.952 1.546 ( -0.636 0.115 -2.436) 2.520 1.546 ( 0.636 0.115 -2.436) 2.520 1.600 ( -1.442 1.408 -2.986) 3.603 1.600 ( 1.442 1.408 -2.986) 3.603 1.639 ( -2.785 0.008 2.112) 3.495 1.639 ( 2.785 0.008 2.112) 3.495 1.763 ( -2.553 2.263 2.966) 4.521 1.763 ( 2.553 2.263 2.966) 4.521 1.787 ( -2.290 0.210 -4.443) 5.003 1.787 ( 2.290 0.210 -4.443) 5.003 1.841 ( -1.854 -3.558 1.011) 4.137 1.841 ( 1.854 -3.558 1.011) 4.137 1.963 ( -0.315 0.913 0.489) 1.083 1.963 ( 0.315 0.913 0.489) 1.083 1.997 ( -1.761 1.190 -0.344) 2.153 1.997 ( 1.761 1.190 -0.344) 2.153 2.199 ( -0.771 -1.766 1.987) 2.768 2.199 ( 0.771 -1.766 1.987) 2.768 2.233 ( -0.995 -1.306 2.127) 2.687 2.233 ( 0.995 -1.306 2.127) 2.687 2.258 ( -1.721 -2.828 -1.906) 3.820 2.258 ( 1.721 -2.828 -1.906) 3.820 2.341 ( -3.644 -1.976 -0.788) 4.220 2.341 ( 3.644 -1.976 -0.788) 4.220 2.504 ( -1.543 0.228 1.370) 2.076 2.504 ( 1.543 0.228 1.370) 2.076 2.573 ( -1.371 2.245 3.541) 4.411 2.573 ( 1.371 2.245 3.541) 4.411 2.642 ( -1.722 -0.459 -5.824) 6.090 2.642 ( 1.722 -0.459 -5.824) 6.090 2.714 ( -0.725 3.285 0.661) 3.428 2.714 ( 0.725 3.285 0.661) 3.428 2.773 ( -1.812 0.882 -0.921) 2.216 2.773 ( 1.812 0.882 -0.921) 2.216 2.930 ( -3.517 0.156 -1.196) 3.718 2.930 ( 3.517 0.156 -1.196) 3.718 2.945 ( -2.841 -3.139 -1.922) 4.650 2.945 ( 2.841 -3.139 -1.922) 4.650 3.023 ( -2.134 2.472 -1.013) 3.419 3.023 ( 2.134 2.472 -1.013) 3.419 3.130 ( -4.075 1.789 0.270) 4.458 3.130 ( 4.075 1.789 0.270) 4.458 3.280 ( -2.928 -1.754 -3.432) 4.840 3.280 ( 2.928 -1.754 -3.432) 4.840 3.350 ( -2.315 2.314 -2.390) 4.053 3.350 ( 2.315 2.314 -2.390) 4.053 3.635 ( -0.597 -4.191 1.818) 4.607 3.635 ( 0.597 -4.191 1.818) 4.607 4.210 ( -1.248 -1.040 2.064) 2.626 4.210 ( 1.248 -1.040 2.064) 2.626 4.223 ( -0.282 -0.974 0.371) 1.080 4.223 ( 0.282 -0.974 0.371) 1.080 5.239 ( -1.413 1.414 3.840) 4.329 5.239 ( 1.413 1.414 3.840) 4.329 5.393 ( -0.218 -1.424 -3.154) 3.468 5.393 ( 0.218 -1.424 -3.154) 3.468 5.439 ( -0.329 -2.183 -4.244) 4.784 5.439 ( 0.329 -2.183 -4.244) 4.784 5.479 ( -0.451 -2.340 -3.060) 3.879 5.479 ( 0.451 -2.340 -3.060) 3.879 5.545 ( -1.377 3.062 -1.640) 3.736 5.545 ( 1.377 3.062 -1.640) 3.736 5.616 ( -0.832 3.383 -3.857) 5.198 5.616 ( 0.832 3.383 -3.857) 5.198 6.291 ( -2.954 1.293 3.786) 4.973 6.291 ( 2.954 1.293 3.786) 4.973 6.380 ( -1.738 -1.889 -1.166) 2.819 6.380 ( 1.738 -1.889 -1.166) 2.819 6.446 ( -2.678 -1.852 -0.071) 3.257 6.446 ( 2.678 -1.852 -0.071) 3.257 6.489 ( -2.076 -1.903 -1.169) 3.049 6.489 ( 2.076 -1.903 -1.169) 3.049 6.766 ( -1.655 3.208 1.666) 3.976 6.766 ( 1.655 3.208 1.666) 3.976 6.856 ( -3.239 0.683 1.258) 3.541 6.856 ( 3.239 0.683 1.258) 3.541 7.317 ( -4.942 1.516 5.556) 7.589 7.317 ( 4.942 1.516 5.556) 7.589 7.476 ( -1.975 -2.652 3.096) 4.530 7.476 ( 1.975 -2.652 3.096) 4.530 7.658 ( -7.473 1.594 -7.559) 10.749 7.658 ( 7.473 1.594 -7.559) 10.749 7.732 ( -3.560 0.503 -5.862) 6.877 7.732 ( 3.560 0.503 -5.862) 6.877 7.922 ( -0.429 -0.149 -0.257) 0.521 7.922 ( 0.429 -0.149 -0.257) 0.521 8.004 ( -0.726 -1.348 -1.579) 2.199 8.004 ( 0.726 -1.348 -1.579) 2.199 8.245 ( -1.480 0.068 4.376) 4.620 8.245 ( 1.480 0.068 4.376) 4.620 8.282 ( -1.141 -1.334 5.868) 6.125 8.282 ( 1.141 -1.334 5.868) 6.125 8.428 ( -2.616 4.018 -0.416) 4.813 8.428 ( 2.616 4.018 -0.416) 4.813 8.641 ( -4.497 -1.903 -4.714) 6.787 8.641 ( 4.497 -1.903 -4.714) 6.787 9.152 ( -0.832 0.374 0.078) 0.915 9.152 ( 0.832 0.374 0.078) 0.915 9.217 ( -1.057 -1.103 1.251) 1.974 9.217 ( 1.057 -1.103 1.251) 1.974 ======================= Grid point 85 (34/45) ======================= q-point: ( 0.00 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.000 8.819 5.004) 10.139 1.167 ( 0.000 1.851 10.053) 10.222 1.204 ( 0.000 -1.218 5.852) 5.977 1.285 ( 0.000 -2.596 -0.588) 2.662 1.340 ( 0.000 0.659 2.157) 2.255 1.354 ( 0.000 0.347 1.951) 1.981 1.438 ( 0.000 1.801 0.387) 1.842 1.479 ( 0.000 -1.400 0.378) 1.450 1.484 ( 0.000 -0.970 -0.328) 1.024 1.530 ( 0.000 -3.424 -4.232) 5.444 1.582 ( 0.000 0.617 -1.000) 1.175 1.623 ( 0.000 -0.574 4.365) 4.403 1.695 ( 0.000 0.170 -1.348) 1.359 1.711 ( 0.000 -0.683 1.238) 1.414 1.715 ( 0.000 5.211 3.004) 6.015 1.775 ( 0.000 -0.492 5.434) 5.456 1.778 ( 0.000 2.622 -4.369) 5.095 1.822 ( 0.000 -1.227 -5.526) 5.660 1.879 ( 0.000 2.164 1.215) 2.482 1.893 ( 0.000 -0.628 -1.942) 2.041 1.942 ( 0.000 0.402 0.557) 0.687 1.961 ( 0.000 -0.560 -1.221) 1.343 2.004 ( 0.000 3.757 -2.806) 4.689 2.023 ( 0.000 1.429 -2.286) 2.696 2.087 ( 0.000 -1.504 5.905) 6.094 2.144 ( 0.000 -0.996 -1.228) 1.581 2.149 ( 0.000 -4.466 1.316) 4.656 2.157 ( 0.000 -3.284 2.409) 4.073 2.272 ( 0.000 -0.369 0.994) 1.060 2.286 ( 0.000 -1.502 -1.143) 1.887 2.328 ( 0.000 3.051 4.159) 5.158 2.400 ( 0.000 -2.846 2.477) 3.773 2.489 ( 0.000 1.683 -0.977) 1.946 2.531 ( 0.000 -1.892 1.335) 2.316 2.554 ( 0.000 0.871 -1.022) 1.343 2.572 ( 0.000 -0.736 -2.874) 2.966 2.663 ( 0.000 -0.515 -7.639) 7.657 2.686 ( 0.000 -1.618 -5.665) 5.891 2.716 ( 0.000 1.409 -3.566) 3.834 2.760 ( 0.000 2.673 2.209) 3.468 2.775 ( 0.000 -2.346 -6.447) 6.860 2.798 ( 0.000 0.659 1.422) 1.568 2.862 ( 0.000 5.519 2.770) 6.175 2.917 ( 0.000 4.077 -0.798) 4.154 2.932 ( 0.000 1.249 0.904) 1.542 2.978 ( 0.000 -3.422 -2.583) 4.287 2.984 ( 0.000 -2.596 2.399) 3.535 3.074 ( 0.000 -4.580 -0.520) 4.610 3.092 ( 0.000 2.365 -1.401) 2.749 3.112 ( 0.000 -0.824 2.831) 2.948 3.303 ( 0.000 2.760 -3.240) 4.256 3.322 ( 0.000 2.300 -1.486) 2.738 3.382 ( 0.000 2.931 -0.433) 2.963 3.412 ( 0.000 -0.575 -1.918) 2.003 3.546 ( 0.000 -4.195 2.782) 5.033 3.548 ( 0.000 -3.480 2.109) 4.070 4.176 ( 0.000 0.267 2.414) 2.428 4.192 ( 0.000 -1.356 1.174) 1.794 4.217 ( 0.000 -0.385 0.049) 0.388 4.222 ( 0.000 -0.888 0.259) 0.925 5.240 ( 0.000 2.558 -0.561) 2.619 5.310 ( 0.000 -4.326 -4.333) 6.123 5.319 ( 0.000 2.804 -2.823) 3.979 5.381 ( 0.000 -3.302 -5.118) 6.091 5.396 ( 0.000 0.322 -2.523) 2.544 5.420 ( 0.000 -2.142 -3.536) 4.134 5.426 ( 0.000 0.425 -2.955) 2.985 5.446 ( 0.000 -1.536 -3.978) 4.264 5.590 ( 0.000 4.477 -0.058) 4.478 5.638 ( 0.000 -0.021 -1.502) 1.502 5.647 ( 0.000 3.085 -0.310) 3.101 5.675 ( 0.000 0.470 -2.107) 2.159 6.267 ( 0.000 1.520 3.177) 3.522 6.307 ( 0.000 -3.026 0.104) 3.027 6.349 ( 0.000 0.148 0.512) 0.532 6.363 ( 0.000 -1.514 -1.203) 1.934 6.369 ( 0.000 -0.852 0.072) 0.855 6.385 ( 0.000 -2.045 -0.231) 2.058 6.551 ( 0.000 1.708 -0.941) 1.951 6.571 ( 0.000 -0.232 -2.223) 2.235 6.731 ( 0.000 1.226 1.447) 1.897 6.745 ( 0.000 -0.045 0.768) 0.769 6.917 ( 0.000 2.675 1.450) 3.043 6.946 ( 0.000 -0.369 0.317) 0.486 7.238 ( 0.000 2.517 2.925) 3.859 7.293 ( 0.000 -2.957 0.943) 3.103 7.433 ( 0.000 0.442 4.974) 4.994 7.447 ( 0.000 -0.898 3.484) 3.598 7.633 ( 0.000 1.695 -0.029) 1.695 7.650 ( 0.000 0.013 -2.398) 2.399 7.855 ( 0.000 0.285 -3.051) 3.065 7.863 ( 0.000 2.533 -4.112) 4.830 7.876 ( 0.000 -0.822 -4.811) 4.881 7.924 ( 0.000 -2.124 -9.131) 9.375 7.972 ( 0.000 -0.378 0.759) 0.848 7.985 ( 0.000 -1.198 -0.111) 1.203 8.221 ( 0.000 0.827 4.154) 4.235 8.241 ( 0.000 -1.108 4.345) 4.484 8.283 ( 0.000 0.027 5.175) 5.175 8.288 ( 0.000 -0.734 5.882) 5.927 8.432 ( 0.000 3.186 -0.083) 3.187 8.477 ( 0.000 -1.331 0.120) 1.336 8.571 ( 0.000 4.303 -2.771) 5.117 8.653 ( 0.000 -3.925 -6.244) 7.375 9.157 ( 0.000 1.563 0.187) 1.574 9.178 ( 0.000 1.439 0.345) 1.480 9.190 ( 0.000 -1.509 1.563) 2.173 9.223 ( 0.000 -2.914 0.605) 2.976 ======================= Grid point 86 (35/45) ======================= q-point: ( 0.25 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -0.285 7.734 5.635) 9.574 1.165 ( -0.512 2.493 8.242) 8.626 1.215 ( 1.004 -1.717 5.581) 5.925 1.255 ( -1.364 -1.248 2.070) 2.775 1.366 ( 1.343 0.355 2.945) 3.256 1.371 ( 0.999 -0.813 4.088) 4.286 1.431 ( -0.554 0.997 2.293) 2.561 1.442 ( -2.493 -0.971 2.500) 3.662 1.507 ( 1.518 -0.840 -2.905) 3.384 1.535 ( 1.366 -2.182 -4.624) 5.292 1.569 ( -0.994 1.468 -0.548) 1.856 1.623 ( -0.967 -2.489 1.981) 3.324 1.699 ( 0.220 3.139 -0.476) 3.183 1.725 ( 1.691 1.841 -0.611) 2.574 1.745 ( -0.155 2.273 -2.871) 3.665 1.747 ( 1.062 1.421 1.041) 2.057 1.785 ( 0.494 -0.515 3.951) 4.015 1.810 ( -1.471 -1.934 -4.580) 5.185 1.859 ( -2.232 1.258 0.574) 2.625 1.867 ( -2.493 0.253 -0.509) 2.557 1.963 ( 2.131 0.817 0.229) 2.294 1.967 ( 0.802 0.097 -0.410) 0.906 1.992 ( -0.958 2.870 -1.356) 3.315 2.029 ( 0.348 0.937 -1.163) 1.534 2.103 ( 2.212 -2.385 2.498) 4.101 2.133 ( 0.178 -4.961 1.160) 5.098 2.176 ( 1.698 -0.144 0.894) 1.924 2.203 ( 2.222 -2.522 1.098) 3.536 2.251 ( -1.713 -0.574 0.900) 2.018 2.260 ( -1.969 -1.348 0.093) 2.388 2.296 ( -1.923 3.037 1.938) 4.084 2.371 ( -3.223 -3.650 1.995) 5.263 2.507 ( 1.566 2.309 -1.687) 3.260 2.544 ( 0.470 1.413 -0.246) 1.509 2.553 ( 1.568 -0.175 -1.686) 2.309 2.595 ( 0.978 -1.457 -0.220) 1.768 2.650 ( -1.359 0.016 -5.482) 5.648 2.661 ( -1.792 1.367 -3.925) 4.526 2.685 ( -1.570 -2.302 -4.119) 4.973 2.724 ( -3.322 -2.649 -3.504) 5.508 2.817 ( 4.122 1.162 -0.727) 4.344 2.838 ( 2.707 -0.506 -1.926) 3.361 2.878 ( 1.541 6.794 2.083) 7.271 2.920 ( -0.373 0.005 -0.739) 0.828 2.934 ( 0.202 6.588 1.815) 6.836 2.962 ( -1.750 -2.572 -2.837) 4.210 3.015 ( 2.455 -4.143 0.638) 4.858 3.065 ( -0.754 -2.372 -0.932) 2.658 3.110 ( 2.299 2.247 0.670) 3.284 3.142 ( 3.105 -1.371 2.964) 4.506 3.277 ( -3.478 2.149 -0.860) 4.178 3.299 ( -2.153 0.420 -1.498) 2.656 3.390 ( 1.159 3.891 -0.814) 4.140 3.417 ( 0.580 1.371 -1.932) 2.439 3.535 ( -0.795 -4.632 1.915) 5.075 3.543 ( -0.739 -4.692 1.300) 4.924 4.181 ( 0.563 0.048 2.066) 2.142 4.193 ( 0.165 -1.141 0.930) 1.481 4.211 ( -0.607 -0.498 0.147) 0.799 4.215 ( -0.742 -0.840 0.490) 1.223 5.253 ( 1.279 2.676 -0.917) 3.104 5.308 ( -1.014 2.589 -2.659) 3.847 5.322 ( 1.059 -3.795 -4.538) 6.010 5.372 ( -1.008 -3.154 -5.176) 6.144 5.399 ( 0.450 0.276 -2.551) 2.605 5.417 ( -0.081 -0.700 -3.141) 3.219 5.431 ( 0.139 -1.372 -3.081) 3.375 5.440 ( -0.485 -1.466 -3.515) 3.839 5.599 ( 0.950 4.093 -0.256) 4.209 5.639 ( -0.611 2.737 -0.872) 2.936 5.644 ( 0.319 0.457 -1.178) 1.303 5.669 ( -0.590 0.392 -2.031) 2.151 6.279 ( 1.306 1.357 2.542) 3.164 6.314 ( 0.749 -2.645 -0.025) 2.750 6.342 ( -1.019 -0.273 0.175) 1.069 6.354 ( -0.952 -1.584 -0.908) 2.059 6.382 ( 1.682 0.055 0.511) 1.759 6.404 ( 1.972 -1.994 -0.247) 2.815 6.509 ( -3.900 1.172 -0.160) 4.075 6.529 ( -3.989 -0.646 -1.348) 4.259 6.762 ( 3.169 1.597 1.385) 3.810 6.778 ( 3.256 0.151 0.716) 3.337 6.893 ( -2.442 2.331 1.505) 3.697 6.921 ( -2.737 -0.419 0.460) 2.807 7.278 ( 3.946 2.794 3.393) 5.907 7.339 ( 4.297 -3.288 1.592) 5.640 7.418 ( -1.866 1.250 5.191) 5.656 7.449 ( -0.314 -1.690 3.824) 4.192 7.634 ( 1.104 2.387 -2.547) 3.661 7.667 ( 1.930 -0.830 -3.783) 4.328 7.794 ( -4.556 1.492 -6.238) 7.868 7.824 ( -5.105 -1.062 -7.732) 9.325 7.906 ( 2.174 0.996 -1.361) 2.751 7.927 ( 0.558 -0.209 -2.739) 2.803 7.968 ( -0.300 -0.976 0.107) 1.026 7.979 ( -0.505 -1.613 -0.285) 1.714 8.229 ( 0.876 0.673 4.154) 4.298 8.245 ( 0.463 -0.868 4.533) 4.638 8.274 ( -0.911 0.023 4.733) 4.820 8.279 ( -0.885 -0.638 5.302) 5.413 8.458 ( 2.622 3.645 -0.340) 4.503 8.515 ( 3.527 -1.826 -0.866) 4.065 8.556 ( -1.485 3.998 -2.252) 4.823 8.638 ( -1.779 -3.876 -5.323) 6.821 9.158 ( 0.222 1.376 0.257) 1.418 9.174 ( -0.363 1.203 0.394) 1.317 9.188 ( -0.133 -1.471 1.327) 1.985 9.210 ( -1.248 -2.247 0.725) 2.670 ======================= Grid point 87 (36/45) ======================= q-point: (-0.50 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -0.842 5.084 6.696) 8.449 1.148 ( 0.842 5.084 6.696) 8.449 1.238 ( -1.281 -2.332 3.880) 4.705 1.238 ( 1.281 -2.332 3.880) 4.705 1.374 ( -0.759 1.936 6.362) 6.693 1.374 ( 0.759 1.936 6.362) 6.693 1.424 ( -0.946 -2.201 2.718) 3.623 1.424 ( 0.946 -2.201 2.718) 3.623 1.537 ( -2.107 1.117 -2.252) 3.280 1.537 ( 2.107 1.117 -2.252) 3.280 1.584 ( -2.857 -2.441 -3.106) 4.875 1.584 ( 2.857 -2.441 -3.106) 4.875 1.716 ( -1.271 4.168 -1.454) 4.594 1.716 ( 1.271 4.168 -1.454) 4.594 1.766 ( -0.793 -1.316 -2.937) 3.314 1.766 ( 0.793 -1.316 -2.937) 3.314 1.792 ( -0.577 1.314 2.607) 2.976 1.792 ( 0.577 1.314 2.607) 2.976 1.828 ( -0.791 0.018 0.438) 0.904 1.828 ( 0.791 0.018 0.438) 0.904 1.978 ( -0.644 1.492 0.330) 1.658 1.978 ( 0.644 1.492 0.330) 1.658 2.012 ( -2.307 -0.272 -0.705) 2.427 2.012 ( 2.307 -0.272 -0.705) 2.427 2.155 ( -1.695 -1.712 1.955) 3.103 2.155 ( 1.695 -1.712 1.955) 3.103 2.169 ( -2.394 -2.939 -0.155) 3.794 2.169 ( 2.394 -2.939 -0.155) 3.794 2.258 ( -2.031 1.606 0.847) 2.724 2.258 ( 2.031 1.606 0.847) 2.724 2.302 ( -3.947 -2.412 1.037) 4.740 2.302 ( 3.947 -2.412 1.037) 4.740 2.535 ( -1.198 3.063 -1.435) 3.588 2.535 ( 1.198 3.063 -1.435) 3.588 2.592 ( -1.517 -1.383 -0.904) 2.243 2.592 ( 1.517 -1.383 -0.904) 2.243 2.636 ( -0.536 0.829 -4.195) 4.309 2.636 ( 0.536 0.829 -4.195) 4.309 2.679 ( -1.256 -3.123 -3.453) 4.822 2.679 ( 1.256 -3.123 -3.453) 4.822 2.876 ( -1.404 1.580 -1.250) 2.455 2.876 ( 1.404 1.580 -1.250) 2.455 2.899 ( -3.013 -1.859 -1.842) 3.991 2.899 ( 3.013 -1.859 -1.842) 3.991 2.930 ( -0.168 6.010 1.305) 6.152 2.930 ( 0.168 6.010 1.305) 6.152 3.049 ( -1.174 -3.258 -0.820) 3.559 3.049 ( 1.174 -3.258 -0.820) 3.559 3.173 ( -3.314 3.706 2.348) 5.498 3.173 ( 3.314 3.706 2.348) 5.498 3.239 ( -3.007 -2.606 0.119) 3.981 3.239 ( 3.007 -2.606 0.119) 3.981 3.417 ( -1.050 4.699 -1.415) 5.019 3.417 ( 1.050 4.699 -1.415) 5.019 3.529 ( -0.430 -6.148 0.678) 6.201 3.529 ( 0.430 -6.148 0.678) 6.201 4.195 ( -0.628 -0.301 1.114) 1.314 4.195 ( 0.628 -0.301 1.114) 1.314 4.202 ( -0.336 -0.948 0.568) 1.155 4.202 ( 0.336 -0.948 0.568) 1.155 5.281 ( -1.711 2.877 -1.801) 3.801 5.281 ( 1.711 2.877 -1.801) 3.801 5.348 ( -1.516 -3.456 -5.007) 6.270 5.348 ( 1.516 -3.456 -5.007) 6.270 5.411 ( -0.681 0.142 -3.052) 3.130 5.411 ( 0.681 0.142 -3.052) 3.130 5.433 ( -0.261 -1.923 -2.801) 3.408 5.433 ( 0.261 -1.923 -2.801) 3.408 5.620 ( -1.227 3.491 -0.529) 3.738 5.620 ( 1.227 3.491 -0.529) 3.738 5.656 ( -0.795 0.193 -1.822) 1.998 5.656 ( 0.795 0.193 -1.822) 1.998 6.310 ( -1.875 0.655 1.113) 2.277 6.310 ( 1.875 0.655 1.113) 2.277 6.335 ( -1.030 -2.067 -0.464) 2.355 6.335 ( 1.030 -2.067 -0.464) 2.355 6.433 ( -3.666 0.535 0.390) 3.726 6.433 ( 3.666 0.535 0.390) 3.726 6.455 ( -3.433 -1.454 -0.296) 3.740 6.455 ( 3.433 -1.454 -0.296) 3.740 6.826 ( -2.469 2.528 1.202) 3.733 6.826 ( 2.469 2.528 1.202) 3.733 6.858 ( -2.877 -0.676 0.990) 3.117 6.858 ( 2.877 -0.676 0.990) 3.117 7.359 ( -4.240 2.642 4.623) 6.806 7.359 ( 4.240 2.642 4.623) 6.806 7.417 ( -3.259 -3.151 3.411) 5.673 7.417 ( 3.259 -3.151 3.411) 5.673 7.695 ( -5.079 2.031 -6.242) 8.300 7.695 ( 5.079 2.031 -6.242) 8.300 7.729 ( -4.373 -1.076 -6.460) 7.875 7.729 ( 4.373 -1.076 -6.460) 7.875 7.932 ( -0.572 1.339 0.066) 1.457 7.932 ( 0.572 1.339 0.066) 1.457 7.968 ( -0.530 -2.102 -0.735) 2.289 7.968 ( 0.530 -2.102 -0.735) 2.289 8.249 ( -1.066 0.448 4.381) 4.531 8.249 ( 1.066 0.448 4.381) 4.531 8.262 ( -0.697 -0.797 4.685) 4.803 8.262 ( 0.697 -0.797 4.685) 4.803 8.512 ( -2.860 4.256 -1.317) 5.294 8.512 ( 2.860 4.256 -1.317) 5.294 8.588 ( -3.569 -3.403 -3.001) 5.773 8.588 ( 3.569 -3.403 -3.001) 5.773 9.166 ( -0.538 1.009 0.427) 1.221 9.166 ( 0.538 1.009 0.427) 1.221 9.191 ( -0.572 -1.433 0.914) 1.794 9.191 ( 0.572 -1.433 0.914) 1.794 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 0.000 0.000 -10.165) 10.165 1.121 ( 0.000 0.000 10.165) 10.165 1.194 ( 0.000 0.000 -0.991) 0.991 1.194 ( 0.000 0.000 0.991) 0.991 1.321 ( 0.000 0.000 -6.876) 6.876 1.321 ( 0.000 0.000 6.876) 6.876 1.471 ( 0.000 0.000 -8.349) 8.349 1.471 ( 0.000 0.000 8.349) 8.349 1.511 ( 0.000 0.000 -3.817) 3.817 1.511 ( 0.000 0.000 3.817) 3.817 1.625 ( 0.000 0.000 -1.514) 1.514 1.625 ( 0.000 0.000 1.514) 1.514 1.668 ( 0.000 0.000 -3.808) 3.808 1.668 ( 0.000 0.000 3.808) 3.808 1.732 ( 0.000 0.000 -2.777) 2.777 1.732 ( 0.000 0.000 2.777) 2.777 1.822 ( 0.000 0.000 -4.680) 4.680 1.822 ( 0.000 0.000 4.680) 4.680 1.831 ( 0.000 0.000 -1.727) 1.727 1.831 ( 0.000 0.000 1.727) 1.727 1.863 ( 0.000 0.000 -0.645) 0.645 1.863 ( 0.000 0.000 0.645) 0.645 1.934 ( 0.000 0.000 -1.998) 1.998 1.934 ( 0.000 0.000 1.998) 1.998 2.257 ( 0.000 0.000 -0.461) 0.461 2.257 ( 0.000 0.000 0.461) 0.461 2.258 ( 0.000 0.000 -0.688) 0.688 2.258 ( 0.000 0.000 0.688) 0.688 2.333 ( 0.000 0.000 -0.770) 0.770 2.333 ( 0.000 0.000 0.770) 0.770 2.459 ( 0.000 0.000 -3.062) 3.062 2.459 ( 0.000 0.000 3.062) 3.062 2.508 ( 0.000 0.000 -3.151) 3.151 2.508 ( 0.000 0.000 3.151) 3.151 2.536 ( 0.000 0.000 -2.841) 2.841 2.536 ( 0.000 0.000 2.841) 2.841 2.658 ( 0.000 0.000 -4.711) 4.711 2.658 ( 0.000 0.000 4.711) 4.711 2.724 ( 0.000 0.000 -10.398) 10.398 2.724 ( 0.000 0.000 10.398) 10.398 2.758 ( 0.000 0.000 -1.690) 1.690 2.758 ( 0.000 0.000 1.690) 1.690 2.828 ( 0.000 0.000 -4.496) 4.496 2.828 ( 0.000 0.000 4.496) 4.496 2.859 ( 0.000 0.000 -1.798) 1.798 2.859 ( 0.000 0.000 1.798) 1.798 3.017 ( 0.000 0.000 -0.551) 0.551 3.017 ( 0.000 0.000 0.551) 0.551 3.104 ( 0.000 0.000 -6.422) 6.422 3.104 ( 0.000 0.000 6.422) 6.422 3.274 ( 0.000 0.000 -4.972) 4.972 3.274 ( 0.000 0.000 4.972) 4.972 3.329 ( 0.000 0.000 -1.741) 1.741 3.329 ( 0.000 0.000 1.741) 1.741 3.689 ( 0.000 0.000 -1.016) 1.016 3.689 ( 0.000 0.000 1.016) 1.016 4.242 ( 0.000 0.000 -0.080) 0.080 4.242 ( 0.000 0.000 0.080) 0.080 4.246 ( 0.000 0.000 -2.223) 2.223 4.246 ( 0.000 0.000 2.223) 2.223 5.363 ( 0.000 0.000 -7.150) 7.150 5.363 ( 0.000 0.000 7.150) 7.150 5.399 ( 0.000 0.000 -7.366) 7.366 5.399 ( 0.000 0.000 7.366) 7.366 5.427 ( 0.000 0.000 -2.465) 2.465 5.427 ( 0.000 0.000 2.465) 2.465 5.433 ( 0.000 0.000 -2.209) 2.209 5.433 ( 0.000 0.000 2.209) 2.209 5.479 ( 0.000 0.000 -2.453) 2.453 5.479 ( 0.000 0.000 2.453) 2.453 5.483 ( 0.000 0.000 -0.479) 0.479 5.483 ( 0.000 0.000 0.479) 0.479 6.313 ( 0.000 0.000 -2.612) 2.612 6.313 ( 0.000 0.000 2.612) 2.612 6.426 ( 0.000 0.000 -3.107) 3.107 6.426 ( 0.000 0.000 3.107) 3.107 6.460 ( 0.000 0.000 -1.157) 1.157 6.460 ( 0.000 0.000 1.157) 1.157 6.510 ( 0.000 0.000 -0.375) 0.375 6.510 ( 0.000 0.000 0.375) 0.375 6.697 ( 0.000 0.000 -0.270) 0.270 6.697 ( 0.000 0.000 0.270) 0.270 6.892 ( 0.000 0.000 -3.366) 3.366 6.892 ( 0.000 0.000 3.366) 3.366 7.272 ( 0.000 0.000 -5.447) 5.447 7.272 ( 0.000 0.000 5.447) 5.447 7.548 ( 0.000 0.000 -4.654) 4.654 7.548 ( 0.000 0.000 4.654) 4.654 7.631 ( 0.000 0.000 -12.737) 12.737 7.631 ( 0.000 0.000 12.737) 12.737 7.674 ( 0.000 0.000 -5.893) 5.893 7.674 ( 0.000 0.000 5.893) 5.893 7.919 ( 0.000 0.000 -0.611) 0.611 7.919 ( 0.000 0.000 0.611) 0.611 8.003 ( 0.000 0.000 -0.582) 0.582 8.003 ( 0.000 0.000 0.582) 0.582 8.267 ( 0.000 0.000 -2.995) 2.995 8.267 ( 0.000 0.000 2.995) 2.995 8.375 ( 0.000 0.000 -4.176) 4.176 8.375 ( 0.000 0.000 4.176) 4.176 8.416 ( 0.000 0.000 -7.081) 7.081 8.416 ( 0.000 0.000 7.081) 7.081 8.546 ( 0.000 0.000 -10.159) 10.159 8.546 ( 0.000 0.000 10.159) 10.159 9.131 ( 0.000 0.000 -1.518) 1.518 9.131 ( 0.000 0.000 1.518) 1.518 9.281 ( 0.000 0.000 -2.377) 2.377 9.281 ( 0.000 0.000 2.377) 2.377 ======================= Grid point 102 (38/45) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 4.094 0.000 -10.511) 11.281 1.163 ( 4.094 0.000 10.511) 11.281 1.177 ( -1.311 0.000 -1.723) 2.165 1.177 ( -1.311 0.000 1.723) 2.165 1.341 ( 1.598 0.000 -5.394) 5.626 1.341 ( 1.598 0.000 5.394) 5.626 1.420 ( -4.410 0.000 -8.590) 9.656 1.420 ( -4.410 0.000 8.590) 9.656 1.510 ( -0.097 0.000 -2.422) 2.423 1.510 ( -0.097 0.000 2.422) 2.423 1.604 ( -2.501 0.000 -1.814) 3.089 1.604 ( -2.501 0.000 1.814) 3.089 1.680 ( 1.366 0.000 -3.499) 3.757 1.680 ( 1.366 0.000 3.499) 3.757 1.747 ( 2.403 0.000 -5.846) 6.320 1.747 ( 2.403 0.000 5.846) 6.320 1.779 ( -3.510 0.000 -1.124) 3.685 1.779 ( -3.510 0.000 1.124) 3.685 1.867 ( 2.475 0.000 -3.189) 4.036 1.867 ( 2.475 0.000 3.189) 4.036 1.906 ( 2.510 0.000 -1.771) 3.072 1.906 ( 2.510 0.000 1.771) 3.072 1.943 ( 1.366 0.000 -1.995) 2.418 1.943 ( 1.366 0.000 1.995) 2.418 2.247 ( -0.857 0.000 -0.760) 1.145 2.247 ( -0.857 0.000 0.760) 1.145 2.254 ( -1.012 0.000 -0.576) 1.165 2.254 ( -1.012 0.000 0.576) 1.165 2.314 ( -1.010 0.000 -2.204) 2.424 2.314 ( -1.010 0.000 2.204) 2.424 2.417 ( -3.155 0.000 -3.263) 4.538 2.417 ( -3.155 0.000 3.263) 4.538 2.519 ( 0.955 0.000 -2.337) 2.525 2.519 ( 0.955 0.000 2.337) 2.525 2.554 ( 1.352 0.000 -3.132) 3.411 2.554 ( 1.352 0.000 3.132) 3.411 2.659 ( 0.145 0.000 -3.490) 3.493 2.659 ( 0.145 0.000 3.490) 3.493 2.705 ( -1.453 0.000 -8.504) 8.628 2.705 ( -1.453 0.000 8.504) 8.628 2.746 ( -1.281 0.000 -4.441) 4.622 2.746 ( -1.281 0.000 4.441) 4.622 2.851 ( -0.699 0.000 -1.963) 2.084 2.851 ( -0.699 0.000 1.963) 2.084 2.900 ( 6.415 0.000 -2.297) 6.813 2.900 ( 6.415 0.000 2.297) 6.813 3.029 ( 1.041 0.000 -0.637) 1.220 3.029 ( 1.041 0.000 0.637) 1.220 3.098 ( -1.132 0.000 -5.014) 5.140 3.098 ( -1.132 0.000 5.014) 5.140 3.257 ( -1.472 0.000 -4.656) 4.883 3.257 ( -1.472 0.000 4.656) 4.883 3.315 ( -1.194 0.000 -1.563) 1.967 3.315 ( -1.194 0.000 1.563) 1.967 3.693 ( 0.390 0.000 -0.739) 0.836 3.693 ( 0.390 0.000 0.739) 0.836 4.237 ( -0.368 0.000 -0.115) 0.386 4.237 ( -0.368 0.000 0.115) 0.386 4.250 ( 0.289 0.000 -1.574) 1.600 4.250 ( 0.289 0.000 1.574) 1.600 5.341 ( -1.513 0.000 -2.730) 3.122 5.341 ( -1.513 0.000 2.730) 3.122 5.406 ( 0.566 0.000 -3.240) 3.289 5.406 ( 0.566 0.000 3.240) 3.289 5.420 ( -0.486 0.000 -1.488) 1.565 5.420 ( -0.486 0.000 1.488) 1.565 5.443 ( 0.351 0.000 -1.270) 1.317 5.443 ( 0.351 0.000 1.270) 1.317 5.483 ( 0.510 0.000 -0.638) 0.816 5.483 ( 0.510 0.000 0.638) 0.816 5.494 ( 0.899 0.000 -0.243) 0.932 5.494 ( 0.899 0.000 0.243) 0.932 6.320 ( 0.988 0.000 -2.797) 2.967 6.320 ( 0.988 0.000 2.797) 2.967 6.401 ( -2.446 0.000 -3.309) 4.114 6.401 ( -2.446 0.000 3.309) 4.114 6.464 ( 0.419 0.000 -1.220) 1.289 6.464 ( 0.419 0.000 1.220) 1.289 6.504 ( -0.628 0.000 -0.754) 0.981 6.504 ( -0.628 0.000 0.754) 0.981 6.723 ( 2.309 0.000 -0.671) 2.404 6.723 ( 2.309 0.000 0.671) 2.404 6.876 ( -1.486 0.000 -2.853) 3.217 6.876 ( -1.486 0.000 2.853) 3.217 7.325 ( 5.473 0.000 -6.673) 8.630 7.325 ( 5.473 0.000 6.673) 8.630 7.555 ( 0.717 0.000 -3.812) 3.879 7.555 ( 0.717 0.000 3.812) 3.879 7.578 ( -5.493 0.000 -11.822) 13.036 7.578 ( -5.493 0.000 11.822) 13.036 7.666 ( -0.706 0.000 -4.677) 4.730 7.666 ( -0.706 0.000 4.677) 4.730 7.919 ( 0.021 0.000 -0.212) 0.213 7.919 ( 0.021 0.000 0.212) 0.214 8.002 ( -0.096 0.000 -0.704) 0.710 8.002 ( -0.096 0.000 0.704) 0.710 8.284 ( 1.719 0.000 -3.227) 3.657 8.284 ( 1.719 0.000 3.227) 3.657 8.360 ( -1.574 0.000 -4.046) 4.342 8.360 ( -1.574 0.000 4.046) 4.342 8.423 ( 0.583 0.000 -5.054) 5.087 8.423 ( 0.583 0.000 5.054) 5.087 8.552 ( 0.595 0.000 -7.152) 7.177 8.552 ( 0.595 0.000 7.152) 7.177 9.139 ( 0.835 0.000 -1.235) 1.491 9.139 ( 0.835 0.000 1.235) 1.491 9.263 ( -1.644 0.000 -1.509) 2.232 9.263 ( -1.644 0.000 1.509) 2.232 ======================= Grid point 104 (39/45) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 0.000 0.000 0.000) 0.000 1.163 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 -0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 -0.000) 0.000 1.361 ( -0.000 0.000 0.000) 0.000 1.508 ( -0.000 0.000 -0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 -0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.720 ( -0.000 0.000 -0.000) 0.000 1.720 ( -0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 -0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 2.232 ( -0.000 0.000 0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 -0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.570 ( -0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 -0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 -0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 -0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 -0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 -0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 4.233 ( 0.000 0.000 0.000) 0.000 4.233 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 5.326 ( 0.000 0.000 -0.000) 0.000 5.326 ( 0.000 0.000 0.000) 0.000 5.413 ( 0.000 0.000 0.000) 0.000 5.413 ( 0.000 0.000 0.000) 0.000 5.415 ( 0.000 0.000 -0.000) 0.000 5.415 ( 0.000 0.000 0.000) 0.000 5.443 ( 0.000 0.000 -0.000) 0.000 5.443 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 5.504 ( 0.000 0.000 0.000) 0.000 5.504 ( 0.000 0.000 0.000) 0.000 6.351 ( -0.000 0.000 -0.000) 0.000 6.351 ( -0.000 0.000 0.000) 0.000 6.354 ( 0.000 0.000 -0.000) 0.000 6.354 ( 0.000 0.000 0.000) 0.000 6.470 ( 0.000 0.000 0.000) 0.000 6.470 ( 0.000 0.000 0.000) 0.000 6.495 ( 0.000 0.000 -0.000) 0.000 6.495 ( -0.000 0.000 0.000) 0.000 6.752 ( 0.000 0.000 0.000) 0.000 6.752 ( 0.000 0.000 0.000) 0.000 6.856 ( -0.000 0.000 0.000) 0.000 6.856 ( 0.000 0.000 0.000) 0.000 7.439 ( 0.000 0.000 -0.000) 0.000 7.439 ( -0.000 0.000 0.000) 0.000 7.463 ( -0.000 0.000 -0.000) 0.000 7.463 ( 0.000 0.000 0.000) 0.000 7.564 ( -0.000 0.000 -0.000) 0.000 7.564 ( 0.000 0.000 0.000) 0.000 7.657 ( 0.000 0.000 -0.000) 0.000 7.657 ( 0.000 0.000 0.000) 0.000 7.919 ( 0.000 0.000 0.000) 0.000 7.919 ( 0.000 0.000 0.000) 0.000 8.001 ( 0.000 0.000 -0.000) 0.000 8.001 ( 0.000 0.000 0.000) 0.000 8.321 ( 0.000 0.000 0.000) 0.000 8.321 ( -0.000 0.000 0.000) 0.000 8.324 ( 0.000 0.000 -0.000) 0.000 8.324 ( -0.000 0.000 -0.000) 0.000 8.430 ( 0.000 0.000 0.000) 0.000 8.430 ( 0.000 0.000 0.000) 0.000 8.559 ( 0.000 0.000 -0.000) 0.000 8.559 ( 0.000 0.000 0.000) 0.000 9.151 ( 0.000 0.000 0.000) 0.000 9.151 ( 0.000 0.000 0.000) 0.000 9.242 ( 0.000 0.000 0.000) 0.000 9.242 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 110 (40/45) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 0.000 3.256 -8.485) 9.088 1.155 ( 0.000 3.256 8.485) 9.088 1.235 ( 0.000 2.838 -2.370) 3.698 1.235 ( 0.000 2.838 2.370) 3.698 1.331 ( 0.000 0.985 -6.198) 6.276 1.331 ( 0.000 0.985 6.198) 6.276 1.450 ( 0.000 -0.129 -5.488) 5.490 1.450 ( 0.000 -0.129 5.488) 5.490 1.563 ( 0.000 1.638 -0.793) 1.820 1.563 ( 0.000 1.638 0.793) 1.820 1.616 ( 0.000 -1.078 -2.042) 2.309 1.616 ( 0.000 -1.078 2.042) 2.309 1.641 ( 0.000 0.739 -5.126) 5.179 1.641 ( 0.000 0.739 5.126) 5.179 1.745 ( 0.000 -1.049 -0.629) 1.222 1.745 ( 0.000 -1.049 0.629) 1.222 1.794 ( 0.000 0.130 -6.188) 6.189 1.794 ( 0.000 0.130 6.188) 6.189 1.850 ( 0.000 0.607 -1.145) 1.296 1.850 ( 0.000 0.607 1.145) 1.296 1.899 ( 0.000 3.241 -0.020) 3.241 1.899 ( 0.000 3.241 0.020) 3.241 1.950 ( 0.000 1.140 -1.773) 2.108 1.950 ( 0.000 1.140 1.773) 2.108 2.200 ( 0.000 -3.041 -1.137) 3.246 2.200 ( 0.000 -3.041 1.137) 3.246 2.274 ( 0.000 -0.569 -0.718) 0.916 2.274 ( 0.000 -0.569 0.718) 0.916 2.305 ( 0.000 -3.720 -0.464) 3.749 2.305 ( 0.000 -3.720 0.464) 3.749 2.412 ( 0.000 -2.020 -2.022) 2.858 2.412 ( 0.000 -2.020 2.022) 2.858 2.505 ( 0.000 -1.088 -2.503) 2.729 2.505 ( 0.000 -1.088 2.503) 2.729 2.556 ( 0.000 2.312 -0.216) 2.322 2.556 ( 0.000 2.312 0.216) 2.322 2.661 ( 0.000 -1.653 -4.625) 4.912 2.661 ( 0.000 -1.653 4.625) 4.912 2.699 ( 0.000 -3.921 -1.835) 4.329 2.699 ( 0.000 -3.921 1.835) 4.329 2.763 ( 0.000 1.233 -2.437) 2.731 2.763 ( 0.000 1.233 2.437) 2.731 2.794 ( 0.000 4.136 -0.195) 4.140 2.794 ( 0.000 4.136 0.195) 4.140 2.993 ( 0.000 6.586 -0.464) 6.602 2.993 ( 0.000 6.586 0.464) 6.602 3.006 ( 0.000 -1.933 -1.421) 2.399 3.006 ( 0.000 -1.933 1.421) 2.399 3.098 ( 0.000 -0.029 -5.057) 5.057 3.098 ( 0.000 -0.029 5.057) 5.057 3.250 ( 0.000 -0.654 -1.761) 1.878 3.250 ( 0.000 -0.654 1.761) 1.878 3.360 ( 0.000 1.900 -2.084) 2.820 3.360 ( 0.000 1.900 2.084) 2.820 3.652 ( 0.000 -3.483 -0.805) 3.575 3.652 ( 0.000 -3.483 0.805) 3.575 4.225 ( 0.000 -1.192 -0.720) 1.392 4.225 ( 0.000 -1.192 0.720) 1.392 4.238 ( 0.000 -1.037 -0.990) 1.434 4.238 ( 0.000 -1.037 0.990) 1.434 5.303 ( 0.000 -3.595 -4.635) 5.866 5.303 ( 0.000 -3.595 4.635) 5.866 5.357 ( 0.000 -3.000 -5.291) 6.082 5.357 ( 0.000 -3.000 5.291) 6.082 5.404 ( 0.000 -1.668 -1.863) 2.501 5.404 ( 0.000 -1.668 1.863) 2.501 5.423 ( 0.000 -1.426 -1.418) 2.011 5.423 ( 0.000 -1.426 1.418) 2.011 5.522 ( 0.000 5.263 -3.305) 6.214 5.522 ( 0.000 5.263 3.305) 6.214 5.578 ( 0.000 4.840 -1.619) 5.104 5.578 ( 0.000 4.840 1.619) 5.104 6.317 ( 0.000 0.114 -2.387) 2.389 6.317 ( 0.000 0.114 2.387) 2.389 6.394 ( 0.000 -2.590 -0.882) 2.736 6.394 ( 0.000 -2.590 0.882) 2.736 6.420 ( 0.000 -3.042 -1.192) 3.268 6.420 ( 0.000 -3.042 1.192) 3.268 6.523 ( 0.000 1.132 -0.958) 1.483 6.523 ( 0.000 1.132 0.958) 1.483 6.724 ( 0.000 1.837 -0.647) 1.947 6.724 ( 0.000 1.837 0.647) 1.947 6.909 ( 0.000 1.591 -2.613) 3.059 6.909 ( 0.000 1.591 2.613) 3.059 7.277 ( 0.000 0.459 -4.471) 4.494 7.277 ( 0.000 0.459 4.471) 4.494 7.521 ( 0.000 -1.948 -1.747) 2.617 7.521 ( 0.000 -1.948 1.747) 2.617 7.656 ( 0.000 1.911 -8.135) 8.356 7.656 ( 0.000 1.911 8.135) 8.356 7.688 ( 0.000 1.246 -4.689) 4.851 7.688 ( 0.000 1.246 4.689) 4.851 7.903 ( 0.000 -1.450 -0.515) 1.539 7.903 ( 0.000 -1.450 0.515) 1.539 7.995 ( 0.000 -0.690 -0.558) 0.887 7.995 ( 0.000 -0.690 0.558) 0.887 8.273 ( 0.000 0.499 -2.672) 2.718 8.273 ( 0.000 0.499 2.672) 2.718 8.365 ( 0.000 -0.813 -2.598) 2.722 8.365 ( 0.000 -0.813 2.598) 2.722 8.429 ( 0.000 1.114 -5.592) 5.702 8.429 ( 0.000 1.114 5.592) 5.702 8.548 ( 0.000 0.149 -7.709) 7.710 8.548 ( 0.000 0.149 7.709) 7.710 9.141 ( 0.000 1.030 -1.286) 1.648 9.141 ( 0.000 1.030 1.286) 1.648 9.262 ( 0.000 -1.827 -1.887) 2.627 9.262 ( 0.000 -1.827 1.887) 2.627 ======================= Grid point 112 (41/45) ======================= q-point: ( 0.25 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 2.286 2.198 -8.296) 8.882 1.181 ( 2.286 2.198 8.296) 8.882 1.218 ( -1.100 3.134 -1.930) 3.842 1.218 ( -1.100 3.134 1.930) 3.842 1.358 ( 2.011 1.304 -5.444) 5.948 1.358 ( 2.011 1.304 5.444) 5.948 1.446 ( -0.181 1.502 -5.995) 6.183 1.446 ( -0.181 1.502 5.995) 6.183 1.534 ( -2.493 1.764 -1.610) 3.452 1.534 ( -2.493 1.764 1.610) 3.452 1.585 ( -2.149 -1.065 -3.172) 3.977 1.585 ( -2.149 -1.065 3.172) 3.977 1.662 ( 1.206 -0.177 -2.406) 2.697 1.662 ( 1.206 -0.177 2.406) 2.697 1.741 ( -1.545 -0.625 -1.182) 2.043 1.741 ( -1.545 -0.625 1.182) 2.043 1.793 ( 1.436 -0.355 -4.838) 5.059 1.793 ( 1.436 -0.355 4.838) 5.059 1.852 ( 0.206 0.832 -1.323) 1.576 1.852 ( 0.206 0.832 1.323) 1.576 1.933 ( 2.067 1.512 -0.543) 2.618 1.933 ( 2.067 1.512 0.543) 2.618 1.961 ( 1.525 1.584 -2.012) 2.980 1.961 ( 1.525 1.584 2.012) 2.980 2.213 ( 0.903 -2.582 -0.681) 2.819 2.213 ( 0.903 -2.582 0.681) 2.819 2.259 ( -0.903 -1.305 -1.879) 2.460 2.259 ( -0.903 -1.305 1.879) 2.460 2.291 ( -1.846 -1.972 -1.416) 3.050 2.291 ( -1.846 -1.972 1.416) 3.050 2.367 ( -3.266 -2.391 -2.598) 4.810 2.367 ( -3.266 -2.391 2.598) 4.810 2.521 ( 1.337 -1.177 -3.091) 3.567 2.521 ( 1.337 -1.177 3.091) 3.567 2.554 ( -0.141 1.023 -1.328) 1.683 2.554 ( -0.141 1.023 1.328) 1.683 2.661 ( -0.500 -1.131 -4.195) 4.373 2.661 ( -0.500 -1.131 4.195) 4.373 2.671 ( -1.260 -2.154 -4.067) 4.771 2.671 ( -1.260 -2.154 4.067) 4.771 2.791 ( 0.087 4.106 -1.635) 4.420 2.791 ( 0.087 4.106 1.635) 4.420 2.835 ( 5.222 -0.299 -2.009) 5.603 2.835 ( 5.222 -0.299 2.009) 5.603 2.972 ( -1.479 3.024 -0.582) 3.416 2.972 ( -1.479 3.024 0.582) 3.416 3.010 ( -0.470 -0.173 -2.559) 2.607 3.010 ( -0.470 -0.173 2.559) 2.607 3.119 ( 2.113 1.745 -3.737) 4.634 3.119 ( 2.113 1.745 3.737) 4.634 3.240 ( -0.985 -0.308 -2.201) 2.431 3.240 ( -0.985 -0.308 2.201) 2.431 3.346 ( -1.277 2.153 -1.720) 3.037 3.346 ( -1.277 2.153 1.720) 3.037 3.654 ( 0.130 -3.873 -0.611) 3.923 3.654 ( 0.130 -3.873 0.611) 3.923 4.223 ( -0.195 -1.159 -0.283) 1.209 4.223 ( -0.195 -1.159 0.283) 1.209 4.238 ( -0.027 -1.203 -0.974) 1.548 4.238 ( -0.027 -1.203 0.974) 1.548 5.305 ( 0.224 -2.898 -4.093) 5.020 5.305 ( 0.224 -2.898 4.093) 5.020 5.343 ( -1.069 -2.778 -4.041) 5.019 5.343 ( -1.069 -2.778 4.041) 5.019 5.401 ( -0.129 -1.896 -0.642) 2.006 5.401 ( -0.129 -1.896 0.642) 2.006 5.436 ( 0.854 -1.695 -0.512) 1.966 5.436 ( 0.854 -1.695 0.512) 1.966 5.529 ( 0.678 5.054 -2.429) 5.648 5.529 ( 0.678 5.054 2.429) 5.648 5.575 ( -0.283 4.573 -1.285) 4.759 5.575 ( -0.283 4.573 1.285) 4.759 6.324 ( 0.788 -0.015 -2.433) 2.558 6.324 ( 0.788 -0.015 2.433) 2.558 6.380 ( -1.421 -1.870 -1.623) 2.855 6.380 ( -1.421 -1.870 1.623) 2.855 6.430 ( 1.001 -2.668 -1.431) 3.189 6.430 ( 1.001 -2.668 1.431) 3.189 6.503 ( -1.905 0.196 -0.952) 2.139 6.503 ( -1.905 0.196 0.952) 2.139 6.750 ( 2.468 2.019 -0.846) 3.299 6.750 ( 2.468 2.019 0.846) 3.299 6.891 ( -1.823 1.334 -2.267) 3.200 6.891 ( -1.823 1.334 2.267) 3.200 7.329 ( 5.355 0.399 -5.463) 7.660 7.329 ( 5.355 0.399 5.463) 7.660 7.522 ( -0.685 -1.948 -0.841) 2.230 7.522 ( -0.685 -1.948 0.841) 2.230 7.613 ( -3.682 2.121 -6.213) 7.527 7.613 ( -3.682 2.121 6.213) 7.527 7.675 ( -1.301 0.692 -4.691) 4.917 7.675 ( -1.301 0.692 4.691) 4.917 7.912 ( 0.736 -0.598 -0.436) 1.044 7.912 ( 0.736 -0.598 0.436) 1.044 7.993 ( -0.192 -0.832 -0.612) 1.051 7.993 ( -0.192 -0.832 0.612) 1.051 8.286 ( 1.284 0.154 -2.606) 2.909 8.286 ( 1.284 0.154 2.606) 2.909 8.349 ( -1.494 -0.828 -2.377) 2.927 8.349 ( -1.494 -0.828 2.377) 2.927 8.443 ( 1.071 1.652 -4.751) 5.143 8.443 ( 1.071 1.652 4.751) 5.143 8.551 ( 0.291 -0.188 -5.969) 5.979 8.551 ( 0.291 -0.188 5.969) 5.979 9.147 ( 0.585 0.785 -1.038) 1.427 9.147 ( 0.585 0.785 1.038) 1.427 9.247 ( -1.361 -1.548 -1.192) 2.381 9.247 ( -1.361 -1.548 1.192) 2.381 ======================= Grid point 114 (42/45) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -0.000 3.471 0.000) 3.471 1.202 ( 0.000 3.471 0.000) 3.471 1.215 ( 0.000 0.602 -0.000) 0.602 1.215 ( 0.000 0.602 -0.000) 0.602 1.382 ( 0.000 1.908 -0.000) 1.908 1.382 ( -0.000 1.908 0.000) 1.908 1.440 ( -0.000 4.899 0.000) 4.899 1.440 ( 0.000 4.899 0.000) 4.899 1.509 ( -0.000 -0.428 -0.000) 0.428 1.509 ( 0.000 -0.428 -0.000) 0.428 1.559 ( -0.000 -0.762 0.000) 0.762 1.559 ( 0.000 -0.762 0.000) 0.762 1.679 ( -0.000 -1.239 -0.000) 1.239 1.679 ( 0.000 -1.239 -0.000) 1.239 1.712 ( 0.000 -0.153 0.000) 0.153 1.712 ( 0.000 -0.153 0.000) 0.153 1.832 ( 0.000 2.867 -0.000) 2.867 1.832 ( 0.000 2.867 -0.000) 2.867 1.839 ( 0.000 -2.801 0.000) 2.801 1.839 ( -0.000 -2.801 0.000) 2.801 1.955 ( 0.000 1.317 -0.000) 1.317 1.955 ( 0.000 1.317 0.000) 1.317 1.982 ( 0.000 1.259 0.000) 1.259 1.982 ( 0.000 1.259 0.000) 1.259 2.219 ( 0.000 -2.254 0.000) 2.254 2.219 ( 0.000 -2.254 0.000) 2.254 2.255 ( 0.000 0.655 0.000) 0.655 2.255 ( 0.000 0.655 0.000) 0.655 2.264 ( 0.000 -3.056 0.000) 3.056 2.264 ( 0.000 -3.056 -0.000) 3.056 2.333 ( -0.000 -2.713 0.000) 2.713 2.333 ( 0.000 -2.713 0.000) 2.713 2.536 ( -0.000 -0.036 -0.000) 0.036 2.536 ( 0.000 -0.036 0.000) 0.036 2.553 ( 0.000 -1.182 -0.000) 1.182 2.553 ( -0.000 -1.182 0.000) 1.182 2.652 ( -0.000 -2.226 -0.000) 2.226 2.652 ( 0.000 -2.226 0.000) 2.226 2.661 ( -0.000 -0.887 -0.000) 0.887 2.661 ( 0.000 -0.887 0.000) 0.887 2.794 ( 0.000 5.875 -0.000) 5.875 2.794 ( 0.000 5.875 0.000) 5.875 2.897 ( -0.000 0.954 0.000) 0.954 2.897 ( -0.000 0.954 0.000) 0.954 2.955 ( 0.000 -3.999 0.000) 3.999 2.955 ( 0.000 -3.999 0.000) 3.999 2.996 ( 0.000 2.723 -0.000) 2.723 2.996 ( 0.000 2.723 -0.000) 2.723 3.150 ( 0.000 4.196 -0.000) 4.196 3.150 ( 0.000 4.196 0.000) 4.196 3.224 ( 0.000 -1.001 0.000) 1.001 3.224 ( -0.000 -1.001 0.000) 1.001 3.331 ( -0.000 2.472 0.000) 2.472 3.331 ( 0.000 2.472 0.000) 2.472 3.655 ( -0.000 -4.239 0.000) 4.239 3.655 ( 0.000 -4.239 0.000) 4.239 4.220 ( 0.000 -1.094 0.000) 1.094 4.220 ( 0.000 -1.094 0.000) 1.094 4.238 ( 0.000 -1.401 0.000) 1.401 4.238 ( 0.000 -1.401 0.000) 1.401 5.309 ( 0.000 -1.558 -0.000) 1.558 5.309 ( -0.000 -1.558 0.000) 1.558 5.331 ( 0.000 -3.511 -0.000) 3.511 5.331 ( 0.000 -3.511 0.000) 3.511 5.400 ( 0.000 -2.048 -0.000) 2.048 5.400 ( 0.000 -2.048 0.000) 2.048 5.444 ( 0.000 -1.653 0.000) 1.653 5.444 ( 0.000 -1.653 0.000) 1.653 5.538 ( 0.000 4.829 0.000) 4.829 5.538 ( 0.000 4.829 0.000) 4.829 5.571 ( 0.000 4.244 -0.000) 4.244 5.571 ( 0.000 4.244 0.000) 4.244 6.345 ( -0.000 -0.991 0.000) 0.991 6.345 ( -0.000 -0.991 0.000) 0.991 6.352 ( 0.000 -0.276 -0.000) 0.276 6.352 ( 0.000 -0.276 0.000) 0.276 6.448 ( 0.000 -1.573 0.000) 1.573 6.448 ( 0.000 -1.573 0.000) 1.573 6.474 ( -0.000 -1.496 0.000) 1.496 6.474 ( 0.000 -1.496 0.000) 1.496 6.784 ( 0.000 2.747 0.000) 2.747 6.784 ( 0.000 2.747 0.000) 2.747 6.864 ( -0.000 0.548 0.000) 0.548 6.864 ( 0.000 0.548 0.000) 0.548 7.438 ( 0.000 -0.070 -0.000) 0.070 7.438 ( 0.000 -0.070 -0.000) 0.070 7.458 ( -0.000 -0.493 0.000) 0.493 7.458 ( -0.000 -0.493 0.000) 0.493 7.581 ( 0.000 1.538 -0.000) 1.538 7.581 ( 0.000 1.538 0.000) 1.538 7.658 ( 0.000 -0.040 -0.000) 0.040 7.658 ( 0.000 -0.040 0.000) 0.040 7.920 ( 0.000 0.212 0.000) 0.212 7.920 ( 0.000 0.212 0.000) 0.212 7.991 ( 0.000 -1.023 0.000) 1.023 7.991 ( -0.000 -1.023 0.000) 1.023 8.312 ( -0.000 -0.605 -0.000) 0.605 8.312 ( -0.000 -0.605 0.000) 0.605 8.321 ( 0.000 -0.336 -0.000) 0.336 8.321 ( 0.000 -0.336 0.000) 0.336 8.454 ( 0.000 2.108 -0.000) 2.108 8.454 ( 0.000 2.108 0.000) 2.108 8.555 ( -0.000 -0.530 -0.000) 0.530 8.555 ( 0.000 -0.530 0.000) 0.530 9.155 ( -0.000 0.464 0.000) 0.464 9.155 ( 0.000 0.464 0.000) 0.464 9.230 ( -0.000 -1.194 0.000) 1.194 9.230 ( 0.000 -1.194 0.000) 1.194 ======================= Grid point 120 (43/45) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 0.000 2.955 -3.349) 4.466 1.225 ( 0.000 2.955 3.349) 4.466 1.260 ( 0.000 -0.286 -1.647) 1.672 1.260 ( 0.000 -0.286 1.647) 1.672 1.364 ( 0.000 2.399 -3.000) 3.842 1.364 ( 0.000 2.399 3.000) 3.842 1.456 ( 0.000 -0.521 -3.713) 3.750 1.456 ( 0.000 -0.521 3.713) 3.750 1.515 ( 0.000 -3.293 -0.185) 3.298 1.515 ( 0.000 -3.293 0.185) 3.298 1.636 ( 0.000 3.115 -5.215) 6.075 1.636 ( 0.000 3.115 5.215) 6.075 1.700 ( 0.000 0.281 -1.690) 1.713 1.700 ( 0.000 0.281 1.690) 1.713 1.730 ( 0.000 -0.182 -2.304) 2.311 1.730 ( 0.000 -0.182 2.304) 2.311 1.780 ( 0.000 0.924 -3.960) 4.066 1.780 ( 0.000 0.924 3.960) 4.066 1.896 ( 0.000 2.195 -0.183) 2.202 1.896 ( 0.000 2.195 0.183) 2.202 1.946 ( 0.000 1.758 -1.596) 2.374 1.946 ( 0.000 1.758 1.596) 2.374 1.967 ( 0.000 0.100 -2.431) 2.433 1.967 ( 0.000 0.100 2.431) 2.433 2.142 ( 0.000 -3.112 -0.806) 3.214 2.142 ( 0.000 -3.112 0.806) 3.214 2.210 ( 0.000 -2.832 -2.391) 3.706 2.210 ( 0.000 -2.832 2.391) 3.706 2.259 ( 0.000 -0.927 -0.776) 1.209 2.259 ( 0.000 -0.927 0.776) 1.209 2.412 ( 0.000 0.676 -1.752) 1.878 2.412 ( 0.000 0.676 1.752) 1.878 2.487 ( 0.000 -0.452 -2.150) 2.197 2.487 ( 0.000 -0.452 2.150) 2.197 2.572 ( 0.000 0.042 -2.185) 2.186 2.572 ( 0.000 0.042 2.185) 2.186 2.603 ( 0.000 -3.236 -3.294) 4.618 2.603 ( 0.000 -3.236 3.294) 4.618 2.671 ( 0.000 0.540 -1.650) 1.736 2.671 ( 0.000 0.540 1.650) 1.736 2.795 ( 0.000 2.138 -1.249) 2.476 2.795 ( 0.000 2.138 1.249) 2.476 2.916 ( 0.000 6.276 -2.097) 6.617 2.916 ( 0.000 6.276 2.097) 6.617 2.935 ( 0.000 -3.307 -1.561) 3.657 2.935 ( 0.000 -3.307 1.561) 3.657 3.035 ( 0.000 -3.126 -2.706) 4.135 3.035 ( 0.000 -3.126 2.706) 4.135 3.112 ( 0.000 1.130 -2.564) 2.802 3.112 ( 0.000 1.130 2.564) 2.802 3.287 ( 0.000 3.317 -1.523) 3.650 3.287 ( 0.000 3.317 1.523) 3.650 3.388 ( 0.000 0.877 -0.794) 1.183 3.388 ( 0.000 0.877 0.794) 1.183 3.572 ( 0.000 -3.654 -0.092) 3.655 3.572 ( 0.000 -3.654 0.092) 3.655 4.206 ( 0.000 -0.511 -0.083) 0.518 4.206 ( 0.000 -0.511 0.084) 0.518 4.215 ( 0.000 -0.934 -0.466) 1.044 4.215 ( 0.000 -0.934 0.466) 1.044 5.251 ( 0.000 -1.461 -1.820) 2.334 5.251 ( 0.000 -1.461 1.820) 2.334 5.312 ( 0.000 -1.257 -1.826) 2.217 5.312 ( 0.000 -1.257 1.826) 2.217 5.377 ( 0.000 -0.880 -0.728) 1.142 5.377 ( 0.000 -0.880 0.728) 1.142 5.402 ( 0.000 -0.591 -0.541) 0.801 5.402 ( 0.000 -0.591 0.541) 0.801 5.608 ( 0.000 2.757 -1.605) 3.190 5.608 ( 0.000 2.757 1.605) 3.190 5.650 ( 0.000 2.021 -0.592) 2.106 5.650 ( 0.000 2.021 0.592) 2.106 6.301 ( 0.000 -1.255 -0.720) 1.447 6.301 ( 0.000 -1.255 0.720) 1.447 6.352 ( 0.000 -1.334 -0.190) 1.348 6.352 ( 0.000 -1.334 0.190) 1.348 6.382 ( 0.000 -0.548 -0.377) 0.665 6.382 ( 0.000 -0.548 0.377) 0.665 6.542 ( 0.000 0.631 -0.481) 0.793 6.542 ( 0.000 0.631 0.481) 0.793 6.749 ( 0.000 0.598 -0.379) 0.708 6.749 ( 0.000 0.598 0.379) 0.708 6.939 ( 0.000 0.982 -0.904) 1.335 6.939 ( 0.000 0.982 0.904) 1.335 7.286 ( 0.000 0.337 -1.771) 1.803 7.286 ( 0.000 0.337 1.771) 1.803 7.490 ( 0.000 -0.959 -0.387) 1.034 7.490 ( 0.000 -0.959 0.387) 1.034 7.691 ( 0.000 1.236 -3.507) 3.719 7.691 ( 0.000 1.236 3.507) 3.719 7.710 ( 0.000 0.704 -2.591) 2.685 7.710 ( 0.000 0.704 2.591) 2.685 7.873 ( 0.000 -1.116 -0.285) 1.152 7.873 ( 0.000 -1.116 0.285) 1.152 7.982 ( 0.000 -0.441 -0.281) 0.523 7.982 ( 0.000 -0.441 0.281) 0.523 8.282 ( 0.000 0.248 -1.176) 1.202 8.282 ( 0.000 0.248 1.176) 1.202 8.351 ( 0.000 -0.428 -0.657) 0.784 8.351 ( 0.000 -0.428 0.657) 0.784 8.450 ( 0.000 0.751 -2.144) 2.272 8.450 ( 0.000 0.751 2.144) 2.272 8.549 ( 0.000 -0.042 -2.696) 2.696 8.549 ( 0.000 -0.042 2.696) 2.696 9.171 ( 0.000 1.975 -0.911) 2.175 9.171 ( 0.000 1.975 0.911) 2.175 9.217 ( 0.000 -2.453 -1.085) 2.683 9.217 ( 0.000 -2.453 1.085) 2.683 ======================= Grid point 122 (44/45) ======================= q-point: ( 0.25 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 1.108 2.828 -3.248) 4.447 1.236 ( 1.108 2.828 3.248) 4.447 1.269 ( 0.586 0.789 -1.731) 1.990 1.269 ( 0.586 0.789 1.731) 1.990 1.376 ( 1.310 1.406 -2.411) 3.083 1.376 ( 1.310 1.406 2.411) 3.083 1.470 ( 0.078 -1.275 -2.414) 2.731 1.470 ( 0.078 -1.275 2.414) 2.731 1.490 ( -0.891 -1.648 -1.122) 2.184 1.490 ( -0.891 -1.648 1.122) 2.184 1.616 ( -3.132 1.173 -3.497) 4.839 1.616 ( -3.132 1.173 3.497) 4.839 1.693 ( 0.018 2.094 -1.347) 2.490 1.693 ( 0.018 2.094 1.347) 2.490 1.727 ( 0.359 -0.964 -0.204) 1.048 1.727 ( 0.359 -0.964 0.204) 1.048 1.797 ( 1.313 1.956 -3.274) 4.033 1.797 ( 1.313 1.956 3.274) 4.033 1.877 ( -1.535 0.474 -0.989) 1.886 1.877 ( -1.535 0.474 0.989) 1.887 1.962 ( 1.414 1.716 -0.869) 2.387 1.962 ( 1.414 1.716 0.869) 2.387 1.986 ( 1.278 0.252 -2.103) 2.473 1.986 ( 1.278 0.252 2.103) 2.473 2.139 ( 0.227 -3.805 -0.792) 3.894 2.139 ( 0.227 -3.805 0.792) 3.894 2.229 ( -0.587 -0.558 -3.419) 3.513 2.229 ( -0.587 -0.558 3.419) 3.513 2.246 ( 0.799 -1.700 -1.982) 2.731 2.246 ( 0.799 -1.700 1.982) 2.731 2.367 ( -3.574 0.840 -2.784) 4.607 2.367 ( -3.574 0.840 2.784) 4.607 2.496 ( 1.164 -0.887 -2.128) 2.583 2.496 ( 1.164 -0.887 2.128) 2.583 2.563 ( -1.464 0.057 -2.306) 2.732 2.563 ( -1.464 0.057 2.306) 2.732 2.615 ( 0.819 -2.483 -1.598) 3.064 2.615 ( 0.819 -2.483 1.598) 3.064 2.653 ( -1.512 0.052 -2.195) 2.666 2.653 ( -1.512 0.052 2.195) 2.666 2.818 ( 2.420 0.987 -0.538) 2.669 2.818 ( 2.420 0.987 0.538) 2.669 2.913 ( -1.248 -0.006 -1.925) 2.294 2.913 ( -1.248 -0.006 1.925) 2.294 2.941 ( 1.017 3.383 -1.297) 3.763 2.941 ( 1.017 3.383 1.297) 3.763 3.036 ( 0.011 -2.185 -1.656) 2.742 3.036 ( 0.011 -2.185 1.656) 2.742 3.145 ( 3.331 0.931 -2.345) 4.179 3.145 ( 3.331 0.931 2.345) 4.179 3.275 ( -1.788 2.696 -1.076) 3.409 3.275 ( -1.788 2.696 1.076) 3.409 3.391 ( 0.681 2.544 -0.771) 2.744 3.391 ( 0.681 2.544 0.771) 2.744 3.557 ( -1.384 -4.918 -0.192) 5.113 3.557 ( -1.384 -4.918 0.192) 5.113 4.204 ( -0.166 -0.491 -0.183) 0.550 4.204 ( -0.166 -0.491 0.183) 0.550 4.212 ( -0.229 -1.006 -0.521) 1.156 4.212 ( -0.229 -1.006 0.521) 1.156 5.260 ( 0.932 -1.327 -1.793) 2.418 5.260 ( 0.932 -1.327 1.793) 2.418 5.303 ( -0.930 -1.152 -1.815) 2.342 5.303 ( -0.930 -1.152 1.815) 2.342 5.379 ( 0.225 -0.396 -0.593) 0.748 5.379 ( 0.225 -0.396 0.593) 0.748 5.403 ( 0.058 -1.212 -0.297) 1.249 5.403 ( 0.058 -1.212 0.297) 1.249 5.613 ( 0.491 2.693 -1.368) 3.060 5.613 ( 0.491 2.693 1.368) 3.060 5.644 ( -0.602 1.938 -0.666) 2.136 5.644 ( -0.602 1.938 0.666) 2.136 6.308 ( 0.727 -1.070 -0.720) 1.480 6.308 ( 0.727 -1.070 0.720) 1.480 6.344 ( -0.753 -1.298 -0.205) 1.514 6.344 ( -0.753 -1.298 0.205) 1.514 6.397 ( 1.655 -0.479 -0.661) 1.846 6.397 ( 1.655 -0.479 0.661) 1.846 6.509 ( -3.244 0.263 -0.504) 3.293 6.509 ( -3.244 0.263 0.504) 3.293 6.780 ( 3.166 0.848 -0.468) 3.311 6.780 ( 3.166 0.848 0.468) 3.311 6.915 ( -2.488 0.800 -0.832) 2.743 6.915 ( -2.488 0.800 0.832) 2.743 7.337 ( 5.143 0.293 -2.157) 5.584 7.337 ( 5.143 0.293 2.157) 5.584 7.492 ( -0.276 -0.858 -0.364) 0.972 7.492 ( -0.276 -0.858 0.364) 0.972 7.652 ( -3.329 1.624 -4.601) 5.907 7.652 ( -3.329 1.624 4.601) 5.907 7.681 ( -2.593 -0.279 -4.367) 5.086 7.681 ( -2.593 -0.279 4.367) 5.086 7.903 ( 2.419 -0.203 -0.437) 2.467 7.903 ( 2.419 -0.203 0.437) 2.467 7.976 ( -0.712 -0.670 -0.312) 1.026 7.976 ( -0.712 -0.670 0.312) 1.026 8.289 ( 0.786 0.125 -1.045) 1.314 8.289 ( 0.786 0.125 1.045) 1.314 8.336 ( -1.361 -0.411 -0.549) 1.524 8.336 ( -1.361 -0.411 0.549) 1.524 8.474 ( 2.022 1.147 -2.440) 3.370 8.474 ( 2.022 1.147 2.440) 3.370 8.544 ( -0.504 -0.400 -2.723) 2.798 8.544 ( -0.504 -0.400 2.723) 2.798 9.171 ( 0.004 1.629 -0.686) 1.767 9.171 ( 0.004 1.629 0.686) 1.767 9.209 ( -0.725 -2.085 -0.706) 2.317 9.209 ( -0.725 -2.085 0.706) 2.317 ======================= Grid point 124 (45/45) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -0.000 2.755 0.000) 2.755 1.254 ( 0.000 2.755 0.000) 2.755 1.270 ( -0.000 2.293 -0.000) 2.293 1.270 ( 0.000 2.293 -0.000) 2.293 1.402 ( 0.000 -0.140 0.000) 0.140 1.402 ( 0.000 -0.140 0.000) 0.140 1.438 ( -0.000 -3.238 0.000) 3.238 1.438 ( 0.000 -3.238 -0.000) 3.238 1.514 ( -0.000 2.256 0.000) 2.256 1.514 ( 0.000 2.256 0.000) 2.256 1.563 ( -0.000 -1.173 0.000) 1.173 1.563 ( 0.000 -1.173 0.000) 1.173 1.698 ( -0.000 2.368 -0.000) 2.368 1.698 ( 0.000 2.368 -0.000) 2.368 1.730 ( 0.000 0.469 -0.000) 0.469 1.730 ( 0.000 0.469 0.000) 0.469 1.814 ( -0.000 1.658 0.000) 1.658 1.814 ( 0.000 1.658 -0.000) 1.658 1.860 ( 0.000 -0.614 0.000) 0.614 1.860 ( 0.000 -0.614 0.000) 0.614 1.980 ( 0.000 1.253 0.000) 1.253 1.980 ( -0.000 1.253 0.000) 1.253 1.995 ( -0.000 -0.179 -0.000) 0.179 1.995 ( 0.000 -0.179 0.000) 0.179 2.165 ( -0.000 -1.827 0.000) 1.827 2.165 ( 0.000 -1.827 0.000) 1.827 2.178 ( -0.000 -3.115 0.000) 3.115 2.178 ( 0.000 -3.115 0.000) 3.115 2.296 ( -0.000 1.431 -0.000) 1.431 2.296 ( 0.000 1.431 -0.000) 1.431 2.309 ( -0.000 -0.268 0.000) 0.268 2.309 ( 0.000 -0.268 0.000) 0.268 2.526 ( -0.000 -0.590 -0.000) 0.590 2.526 ( -0.000 -0.590 0.000) 0.590 2.529 ( 0.000 -0.998 -0.000) 0.998 2.529 ( 0.000 -0.998 0.000) 0.998 2.623 ( -0.000 -0.536 0.000) 0.536 2.623 ( 0.000 -0.536 0.000) 0.536 2.634 ( 0.000 -1.393 -0.000) 1.393 2.634 ( 0.000 -1.393 -0.000) 1.393 2.869 ( -0.000 -0.115 0.000) 0.115 2.869 ( 0.000 -0.115 0.000) 0.115 2.874 ( -0.000 -1.220 -0.000) 1.220 2.874 ( 0.000 -1.220 -0.000) 1.220 2.954 ( 0.000 5.070 0.000) 5.070 2.954 ( 0.000 5.070 0.000) 5.070 3.035 ( 0.000 -1.448 0.000) 1.448 3.035 ( 0.000 -1.448 0.000) 1.448 3.212 ( 0.000 1.980 -0.000) 1.980 3.212 ( 0.000 1.980 -0.000) 1.980 3.223 ( -0.000 0.636 0.000) 0.636 3.223 ( -0.000 0.636 0.000) 0.636 3.404 ( -0.000 5.563 0.000) 5.563 3.404 ( 0.000 5.563 0.000) 5.563 3.539 ( 0.000 -7.174 0.000) 7.174 3.539 ( 0.000 -7.174 0.000) 7.174 4.202 ( -0.000 -0.429 0.000) 0.429 4.202 ( 0.000 -0.429 0.000) 0.429 4.210 ( 0.000 -1.119 0.000) 1.119 4.210 ( 0.000 -1.119 0.000) 1.119 5.280 ( -0.000 -0.929 0.000) 0.929 5.280 ( 0.000 -0.929 0.000) 0.929 5.283 ( -0.000 -1.328 -0.000) 1.328 5.283 ( 0.000 -1.328 -0.000) 1.328 5.382 ( -0.000 0.174 0.000) 0.174 5.382 ( 0.000 0.174 0.000) 0.174 5.404 ( -0.000 -1.902 -0.000) 1.902 5.404 ( 0.000 -1.902 0.000) 1.902 5.621 ( -0.000 2.865 -0.000) 2.865 5.621 ( 0.000 2.865 0.000) 2.865 5.634 ( -0.000 1.619 0.000) 1.619 5.634 ( 0.000 1.619 0.000) 1.619 6.322 ( -0.000 -0.752 0.000) 0.752 6.322 ( 0.000 -0.752 0.000) 0.752 6.330 ( -0.000 -1.417 0.000) 1.417 6.330 ( 0.000 -1.417 0.000) 1.417 6.437 ( -0.000 0.439 0.000) 0.439 6.437 ( -0.000 0.439 0.000) 0.439 6.451 ( 0.000 -0.895 0.000) 0.895 6.451 ( 0.000 -0.895 0.000) 0.895 6.837 ( 0.000 2.262 0.000) 2.262 6.837 ( 0.000 2.262 0.000) 2.262 6.866 ( 0.000 -0.577 0.000) 0.577 6.866 ( -0.000 -0.577 0.000) 0.577 7.439 ( -0.000 0.225 -0.000) 0.225 7.439 ( 0.000 0.225 -0.000) 0.225 7.447 ( -0.000 -0.527 0.000) 0.527 7.447 ( -0.000 -0.527 0.000) 0.527 7.617 ( 0.000 1.918 0.000) 1.918 7.617 ( 0.000 1.918 0.000) 1.918 7.648 ( 0.000 -1.102 -0.000) 1.102 7.648 ( -0.000 -1.102 0.000) 1.102 7.933 ( 0.000 1.190 0.000) 1.190 7.933 ( 0.000 1.190 0.000) 1.190 7.963 ( -0.000 -1.656 0.000) 1.656 7.963 ( -0.000 -1.656 0.000) 1.656 8.306 ( -0.000 0.070 -0.000) 0.070 8.306 ( 0.000 0.070 -0.000) 0.070 8.313 ( -0.000 -0.455 0.000) 0.455 8.313 ( 0.000 -0.455 0.000) 0.455 8.499 ( 0.000 2.226 -0.000) 2.226 8.499 ( 0.000 2.226 -0.000) 2.226 8.536 ( 0.000 -1.448 0.000) 1.448 8.536 ( 0.000 -1.448 0.000) 1.448 9.171 ( 0.000 1.202 0.000) 1.202 9.171 ( 0.000 1.202 0.000) 1.202 9.200 ( 0.000 -1.635 0.000) 1.635 9.200 ( 0.000 -1.635 0.000) 1.635 =================== 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 3/17280 10.0 125.884 165.774 169.544 0.000 0.000 -0.000 3/17280 20.0 20.780 28.822 33.095 0.000 0.000 -0.000 3/17280 30.0 7.895 11.735 13.589 0.000 0.000 -0.000 3/17280 40.0 4.523 6.997 8.106 0.000 0.000 -0.000 3/17280 50.0 3.124 4.936 5.713 0.000 0.000 -0.000 3/17280 60.0 2.380 3.798 4.394 0.000 0.000 -0.000 3/17280 70.0 1.923 3.081 3.564 0.000 0.000 -0.000 3/17280 80.0 1.615 2.589 2.997 0.000 0.000 -0.000 3/17280 90.0 1.395 2.234 2.586 0.000 0.000 -0.000 3/17280 100.0 1.228 1.964 2.276 0.000 0.000 -0.000 3/17280 110.0 1.099 1.754 2.033 0.000 0.000 -0.000 3/17280 120.0 0.995 1.585 1.838 0.000 0.000 -0.000 3/17280 130.0 0.910 1.447 1.679 0.000 0.000 -0.000 3/17280 140.0 0.838 1.331 1.545 0.000 0.000 -0.000 3/17280 150.0 0.777 1.233 1.432 0.000 0.000 -0.000 3/17280 160.0 0.725 1.149 1.335 0.000 0.000 -0.000 3/17280 170.0 0.680 1.075 1.250 0.000 0.000 -0.000 3/17280 180.0 0.640 1.011 1.176 0.000 0.000 -0.000 3/17280 190.0 0.604 0.954 1.110 0.000 0.000 -0.000 3/17280 200.0 0.573 0.904 1.052 0.000 0.000 -0.000 3/17280 210.0 0.544 0.858 0.999 0.000 0.000 -0.000 3/17280 220.0 0.519 0.817 0.951 0.000 0.000 -0.000 3/17280 230.0 0.495 0.780 0.908 0.000 0.000 -0.000 3/17280 240.0 0.474 0.746 0.869 0.000 0.000 -0.000 3/17280 250.0 0.455 0.715 0.833 0.000 0.000 -0.000 3/17280 260.0 0.437 0.687 0.800 0.000 0.000 -0.000 3/17280 270.0 0.420 0.661 0.770 0.000 0.000 -0.000 3/17280 280.0 0.405 0.636 0.741 0.000 0.000 -0.000 3/17280 290.0 0.391 0.614 0.715 0.000 0.000 -0.000 3/17280 300.0 0.377 0.593 0.691 0.000 0.000 -0.000 3/17280 310.0 0.365 0.573 0.668 0.000 0.000 -0.000 3/17280 320.0 0.353 0.555 0.647 0.000 0.000 -0.000 3/17280 330.0 0.343 0.538 0.627 0.000 0.000 -0.000 3/17280 340.0 0.332 0.522 0.608 0.000 0.000 -0.000 3/17280 350.0 0.323 0.506 0.590 0.000 0.000 -0.000 3/17280 360.0 0.314 0.492 0.574 0.000 0.000 -0.000 3/17280 370.0 0.305 0.479 0.558 0.000 0.000 -0.000 3/17280 380.0 0.297 0.466 0.543 0.000 0.000 -0.000 3/17280 390.0 0.289 0.454 0.529 0.000 0.000 -0.000 3/17280 400.0 0.282 0.442 0.516 0.000 0.000 -0.000 3/17280 410.0 0.275 0.431 0.503 0.000 0.000 -0.000 3/17280 420.0 0.268 0.421 0.491 0.000 0.000 -0.000 3/17280 430.0 0.262 0.411 0.479 0.000 0.000 -0.000 3/17280 440.0 0.256 0.402 0.468 0.000 0.000 -0.000 3/17280 450.0 0.250 0.393 0.458 0.000 0.000 -0.000 3/17280 460.0 0.245 0.384 0.448 0.000 0.000 -0.000 3/17280 470.0 0.240 0.376 0.438 0.000 0.000 -0.000 3/17280 480.0 0.235 0.368 0.429 0.000 0.000 -0.000 3/17280 490.0 0.230 0.360 0.420 0.000 0.000 -0.000 3/17280 500.0 0.225 0.353 0.412 0.000 0.000 -0.000 3/17280 510.0 0.221 0.346 0.404 0.000 0.000 -0.000 3/17280 520.0 0.217 0.339 0.396 0.000 0.000 -0.000 3/17280 530.0 0.212 0.333 0.388 0.000 0.000 -0.000 3/17280 540.0 0.209 0.327 0.381 0.000 0.000 -0.000 3/17280 550.0 0.205 0.321 0.374 0.000 0.000 -0.000 3/17280 560.0 0.201 0.315 0.367 0.000 0.000 -0.000 3/17280 570.0 0.198 0.309 0.361 0.000 0.000 -0.000 3/17280 580.0 0.194 0.304 0.355 0.000 0.000 -0.000 3/17280 590.0 0.191 0.299 0.349 0.000 0.000 -0.000 3/17280 600.0 0.188 0.294 0.343 0.000 0.000 -0.000 3/17280 610.0 0.185 0.289 0.337 0.000 0.000 -0.000 3/17280 620.0 0.182 0.284 0.332 0.000 0.000 -0.000 3/17280 630.0 0.179 0.280 0.326 0.000 0.000 -0.000 3/17280 640.0 0.176 0.275 0.321 0.000 0.000 -0.000 3/17280 650.0 0.173 0.271 0.316 0.000 0.000 -0.000 3/17280 660.0 0.171 0.267 0.312 0.000 0.000 -0.000 3/17280 670.0 0.168 0.263 0.307 0.000 0.000 -0.000 3/17280 680.0 0.165 0.259 0.302 0.000 0.000 -0.000 3/17280 690.0 0.163 0.255 0.298 0.000 0.000 -0.000 3/17280 700.0 0.161 0.252 0.294 0.000 0.000 -0.000 3/17280 710.0 0.158 0.248 0.290 0.000 0.000 -0.000 3/17280 720.0 0.156 0.245 0.286 0.000 0.000 -0.000 3/17280 730.0 0.154 0.241 0.282 0.000 0.000 -0.000 3/17280 740.0 0.152 0.238 0.278 0.000 0.000 -0.000 3/17280 750.0 0.150 0.235 0.274 0.000 0.000 -0.000 3/17280 760.0 0.148 0.232 0.271 0.000 0.000 -0.000 3/17280 770.0 0.146 0.229 0.267 0.000 0.000 -0.000 3/17280 780.0 0.144 0.226 0.264 0.000 0.000 -0.000 3/17280 790.0 0.142 0.223 0.260 0.000 0.000 -0.000 3/17280 800.0 0.141 0.220 0.257 0.000 0.000 -0.000 3/17280 810.0 0.139 0.217 0.254 0.000 0.000 -0.000 3/17280 820.0 0.137 0.215 0.251 0.000 0.000 -0.000 3/17280 830.0 0.136 0.212 0.248 0.000 0.000 -0.000 3/17280 840.0 0.134 0.210 0.245 0.000 0.000 -0.000 3/17280 850.0 0.132 0.207 0.242 0.000 0.000 -0.000 3/17280 860.0 0.131 0.205 0.239 0.000 0.000 -0.000 3/17280 870.0 0.129 0.202 0.236 0.000 0.000 -0.000 3/17280 880.0 0.128 0.200 0.234 0.000 0.000 -0.000 3/17280 890.0 0.126 0.198 0.231 0.000 0.000 -0.000 3/17280 900.0 0.125 0.196 0.228 0.000 0.000 -0.000 3/17280 910.0 0.124 0.194 0.226 0.000 0.000 -0.000 3/17280 920.0 0.122 0.191 0.223 0.000 0.000 -0.000 3/17280 930.0 0.121 0.189 0.221 0.000 0.000 -0.000 3/17280 940.0 0.120 0.187 0.219 0.000 0.000 -0.000 3/17280 950.0 0.118 0.185 0.216 0.000 0.000 -0.000 3/17280 960.0 0.117 0.183 0.214 0.000 0.000 -0.000 3/17280 970.0 0.116 0.182 0.212 0.000 0.000 -0.000 3/17280 980.0 0.115 0.180 0.210 0.000 0.000 -0.000 3/17280 990.0 0.114 0.178 0.208 0.000 0.000 -0.000 3/17280 1000.0 0.112 0.176 0.206 0.000 0.000 -0.000 3/17280 Thermal conductivity related properties were written into "kappa-m458.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:16:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|