----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:35:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.409701300607934 0.000000000000000 0.000000000000000 b 0.000000000000000 9.890041920000000 0.000000000000000 c -2.572833902194235 0.000000000000000 9.450319676210116 Atomic positions (fractional): *1 Cs 0.67881263143505 0.12851293176272 0.33308269416902 132.905 2 Cs 0.32118736856495 0.87148706823727 0.66691730583098 132.905 3 Cs 0.32118736856495 0.62851293176273 0.16691730583098 132.905 4 Cs 0.67881263143505 0.37148706823728 0.83308269416902 132.905 *5 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 6 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 *7 Br 0.24471170668398 0.26383283339062 0.52432068363072 79.904 8 Br 0.75528829331602 0.73616716660938 0.47567931636928 79.904 *9 Br 0.16525915101080 0.55137120844163 0.78894824796613 79.904 10 Br 0.24471170668398 0.23616716660938 0.02432068363072 79.904 11 Br 0.16525915101080 0.94862879155837 0.28894824796613 79.904 12 Br 0.83474084898920 0.44862879155837 0.21105175203387 79.904 13 Br 0.75528829331602 0.76383283339062 0.97567931636928 79.904 14 Br 0.83474084898920 0.05137120844163 0.71105175203387 79.904 *15 O 0.78305001396071 0.40179237073923 0.53627625860481 15.999 16 O 0.21694998603929 0.59820762926077 0.46372374139519 15.999 17 O 0.78305001396071 0.09820762926077 0.03627625860481 15.999 18 O 0.21694998603929 0.90179237073923 0.96372374139519 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.409701300607934 0.000000000000000 0.000000000000000 b 0.000000000000000 9.890041920000000 0.000000000000000 c -2.572833902194235 0.000000000000000 9.450319676210116 Atomic positions (fractional): *1 Cs 0.67881263143505 0.12851293176272 0.33308269416902 132.905 > 1 2 Cs 0.32118736856495 0.87148706823727 0.66691730583098 132.905 > 2 3 Cs 0.32118736856495 0.62851293176273 0.16691730583098 132.905 > 3 4 Cs 0.67881263143505 0.37148706823728 0.83308269416902 132.905 > 4 *5 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 5 6 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 > 6 *7 Br 0.24471170668398 0.26383283339062 0.52432068363072 79.904 > 7 8 Br 0.75528829331602 0.73616716660938 0.47567931636928 79.904 > 8 *9 Br 0.16525915101080 0.55137120844163 0.78894824796613 79.904 > 9 10 Br 0.24471170668398 0.23616716660938 0.02432068363072 79.904 > 10 11 Br 0.16525915101080 0.94862879155837 0.28894824796613 79.904 > 11 12 Br 0.83474084898920 0.44862879155837 0.21105175203387 79.904 > 12 13 Br 0.75528829331602 0.76383283339062 0.97567931636928 79.904 > 13 14 Br 0.83474084898920 0.05137120844163 0.71105175203387 79.904 > 14 *15 O 0.78305001396071 0.40179237073923 0.53627625860481 15.999 > 15 16 O 0.21694998603929 0.59820762926077 0.46372374139519 15.999 > 16 17 O 0.78305001396071 0.09820762926077 0.03627625860481 15.999 > 17 18 O 0.21694998603929 0.90179237073923 0.96372374139519 15.999 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.819402601215868 0.000000000000000 0.000000000000000 b 0.000000000000000 19.780083840000000 0.000000000000000 c -5.145667804388470 0.000000000000000 18.900639352420232 Atomic positions (fractional): *1 Cs 0.33940631571753 0.06425646588136 0.16654134708451 132.905 > 1 2 Cs 0.83940631571753 0.06425646588136 0.16654134708451 132.905 > 1 3 Cs 0.33940631571753 0.56425646588136 0.16654134708451 132.905 > 1 4 Cs 0.83940631571753 0.56425646588136 0.16654134708451 132.905 > 1 5 Cs 0.33940631571753 0.06425646588136 0.66654134708451 132.905 > 1 6 Cs 0.83940631571753 0.06425646588136 0.66654134708451 132.905 > 1 7 Cs 0.33940631571753 0.56425646588136 0.66654134708451 132.905 > 1 8 Cs 0.83940631571753 0.56425646588136 0.66654134708451 132.905 > 1 9 Cs 0.16059368428247 0.43574353411864 0.33345865291549 132.905 > 2 10 Cs 0.66059368428247 0.43574353411864 0.33345865291549 132.905 > 2 11 Cs 0.16059368428247 0.93574353411864 0.33345865291549 132.905 > 2 12 Cs 0.66059368428247 0.93574353411864 0.33345865291549 132.905 > 2 13 Cs 0.16059368428247 0.43574353411864 0.83345865291549 132.905 > 2 14 Cs 0.66059368428247 0.43574353411864 0.83345865291549 132.905 > 2 15 Cs 0.16059368428247 0.93574353411864 0.83345865291549 132.905 > 2 16 Cs 0.66059368428247 0.93574353411864 0.83345865291549 132.905 > 2 17 Cs 0.16059368428247 0.31425646588136 0.08345865291549 132.905 > 3 18 Cs 0.66059368428247 0.31425646588136 0.08345865291549 132.905 > 3 19 Cs 0.16059368428247 0.81425646588136 0.08345865291549 132.905 > 3 20 Cs 0.66059368428247 0.81425646588136 0.08345865291549 132.905 > 3 21 Cs 0.16059368428247 0.31425646588136 0.58345865291549 132.905 > 3 22 Cs 0.66059368428247 0.31425646588136 0.58345865291549 132.905 > 3 23 Cs 0.16059368428247 0.81425646588136 0.58345865291549 132.905 > 3 24 Cs 0.66059368428247 0.81425646588136 0.58345865291549 132.905 > 3 25 Cs 0.33940631571753 0.18574353411864 0.41654134708451 132.905 > 4 26 Cs 0.83940631571753 0.18574353411864 0.41654134708451 132.905 > 4 27 Cs 0.33940631571753 0.68574353411864 0.41654134708451 132.905 > 4 28 Cs 0.83940631571753 0.68574353411864 0.41654134708451 132.905 > 4 29 Cs 0.33940631571753 0.18574353411864 0.91654134708451 132.905 > 4 30 Cs 0.83940631571753 0.18574353411864 0.91654134708451 132.905 > 4 31 Cs 0.33940631571753 0.68574353411864 0.91654134708451 132.905 > 4 32 Cs 0.83940631571753 0.68574353411864 0.91654134708451 132.905 > 4 *33 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 5 34 U 0.50000000000000 0.00000000000000 0.00000000000000 238.029 > 5 35 U 0.00000000000000 0.50000000000000 0.00000000000000 238.029 > 5 36 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 > 5 37 U 0.00000000000000 0.00000000000000 0.50000000000000 238.029 > 5 38 U 0.50000000000000 0.00000000000000 0.50000000000000 238.029 > 5 39 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 > 5 40 U 0.50000000000000 0.50000000000000 0.50000000000000 238.029 > 5 41 U 0.00000000000000 0.25000000000000 0.25000000000000 238.029 > 6 42 U 0.50000000000000 0.25000000000000 0.25000000000000 238.029 > 6 43 U 0.00000000000000 0.75000000000000 0.25000000000000 238.029 > 6 44 U 0.50000000000000 0.75000000000000 0.25000000000000 238.029 > 6 45 U 0.00000000000000 0.25000000000000 0.75000000000000 238.029 > 6 46 U 0.50000000000000 0.25000000000000 0.75000000000000 238.029 > 6 47 U 0.00000000000000 0.75000000000000 0.75000000000000 238.029 > 6 48 U 0.50000000000000 0.75000000000000 0.75000000000000 238.029 > 6 *49 Br 0.12235585334199 0.13191641669531 0.26216034181536 79.904 > 7 50 Br 0.62235585334199 0.13191641669531 0.26216034181536 79.904 > 7 51 Br 0.12235585334199 0.63191641669531 0.26216034181536 79.904 > 7 52 Br 0.62235585334199 0.63191641669531 0.26216034181536 79.904 > 7 53 Br 0.12235585334199 0.13191641669531 0.76216034181536 79.904 > 7 54 Br 0.62235585334199 0.13191641669531 0.76216034181536 79.904 > 7 55 Br 0.12235585334199 0.63191641669531 0.76216034181536 79.904 > 7 56 Br 0.62235585334199 0.63191641669531 0.76216034181536 79.904 > 7 57 Br 0.37764414665801 0.36808358330469 0.23783965818464 79.904 > 8 58 Br 0.87764414665801 0.36808358330469 0.23783965818464 79.904 > 8 59 Br 0.37764414665801 0.86808358330469 0.23783965818464 79.904 > 8 60 Br 0.87764414665801 0.86808358330469 0.23783965818464 79.904 > 8 61 Br 0.37764414665801 0.36808358330469 0.73783965818464 79.904 > 8 62 Br 0.87764414665801 0.36808358330469 0.73783965818464 79.904 > 8 63 Br 0.37764414665801 0.86808358330469 0.73783965818464 79.904 > 8 64 Br 0.87764414665801 0.86808358330469 0.73783965818464 79.904 > 8 *65 Br 0.08262957550540 0.27568560422082 0.39447412398307 79.904 > 9 66 Br 0.58262957550540 0.27568560422082 0.39447412398307 79.904 > 9 67 Br 0.08262957550540 0.77568560422082 0.39447412398307 79.904 > 9 68 Br 0.58262957550540 0.77568560422082 0.39447412398307 79.904 > 9 69 Br 0.08262957550540 0.27568560422082 0.89447412398307 79.904 > 9 70 Br 0.58262957550540 0.27568560422082 0.89447412398307 79.904 > 9 71 Br 0.08262957550540 0.77568560422082 0.89447412398307 79.904 > 9 72 Br 0.58262957550540 0.77568560422082 0.89447412398307 79.904 > 9 73 Br 0.12235585334199 0.11808358330469 0.01216034181536 79.904 > 10 74 Br 0.62235585334199 0.11808358330469 0.01216034181536 79.904 > 10 75 Br 0.12235585334199 0.61808358330469 0.01216034181536 79.904 > 10 76 Br 0.62235585334199 0.61808358330469 0.01216034181536 79.904 > 10 77 Br 0.12235585334199 0.11808358330469 0.51216034181536 79.904 > 10 78 Br 0.62235585334199 0.11808358330469 0.51216034181536 79.904 > 10 79 Br 0.12235585334199 0.61808358330469 0.51216034181536 79.904 > 10 80 Br 0.62235585334199 0.61808358330469 0.51216034181536 79.904 > 10 81 Br 0.08262957550540 0.47431439577918 0.14447412398307 79.904 > 11 82 Br 0.58262957550540 0.47431439577918 0.14447412398307 79.904 > 11 83 Br 0.08262957550540 0.97431439577918 0.14447412398307 79.904 > 11 84 Br 0.58262957550540 0.97431439577918 0.14447412398307 79.904 > 11 85 Br 0.08262957550540 0.47431439577918 0.64447412398307 79.904 > 11 86 Br 0.58262957550540 0.47431439577918 0.64447412398307 79.904 > 11 87 Br 0.08262957550540 0.97431439577918 0.64447412398307 79.904 > 11 88 Br 0.58262957550540 0.97431439577918 0.64447412398307 79.904 > 11 89 Br 0.41737042449460 0.22431439577918 0.10552587601693 79.904 > 12 90 Br 0.91737042449460 0.22431439577918 0.10552587601693 79.904 > 12 91 Br 0.41737042449460 0.72431439577918 0.10552587601693 79.904 > 12 92 Br 0.91737042449460 0.72431439577918 0.10552587601693 79.904 > 12 93 Br 0.41737042449460 0.22431439577918 0.60552587601693 79.904 > 12 94 Br 0.91737042449460 0.22431439577918 0.60552587601693 79.904 > 12 95 Br 0.41737042449460 0.72431439577918 0.60552587601693 79.904 > 12 96 Br 0.91737042449460 0.72431439577918 0.60552587601693 79.904 > 12 97 Br 0.37764414665801 0.38191641669531 0.48783965818464 79.904 > 13 98 Br 0.87764414665801 0.38191641669531 0.48783965818464 79.904 > 13 99 Br 0.37764414665801 0.88191641669531 0.48783965818464 79.904 > 13 100 Br 0.87764414665801 0.88191641669531 0.48783965818464 79.904 > 13 101 Br 0.37764414665801 0.38191641669531 0.98783965818464 79.904 > 13 102 Br 0.87764414665801 0.38191641669531 0.98783965818464 79.904 > 13 103 Br 0.37764414665801 0.88191641669531 0.98783965818464 79.904 > 13 104 Br 0.87764414665801 0.88191641669531 0.98783965818464 79.904 > 13 105 Br 0.41737042449460 0.02568560422081 0.35552587601693 79.904 > 14 106 Br 0.91737042449460 0.02568560422081 0.35552587601693 79.904 > 14 107 Br 0.41737042449460 0.52568560422082 0.35552587601693 79.904 > 14 108 Br 0.91737042449460 0.52568560422082 0.35552587601693 79.904 > 14 109 Br 0.41737042449460 0.02568560422081 0.85552587601693 79.904 > 14 110 Br 0.91737042449460 0.02568560422081 0.85552587601693 79.904 > 14 111 Br 0.41737042449460 0.52568560422082 0.85552587601693 79.904 > 14 112 Br 0.91737042449460 0.52568560422082 0.85552587601693 79.904 > 14 *113 O 0.39152500698035 0.20089618536962 0.26813812930240 15.999 > 15 114 O 0.89152500698035 0.20089618536962 0.26813812930240 15.999 > 15 115 O 0.39152500698035 0.70089618536962 0.26813812930240 15.999 > 15 116 O 0.89152500698035 0.70089618536962 0.26813812930240 15.999 > 15 117 O 0.39152500698035 0.20089618536962 0.76813812930240 15.999 > 15 118 O 0.89152500698035 0.20089618536962 0.76813812930240 15.999 > 15 119 O 0.39152500698035 0.70089618536962 0.76813812930240 15.999 > 15 120 O 0.89152500698035 0.70089618536962 0.76813812930240 15.999 > 15 121 O 0.10847499301965 0.29910381463038 0.23186187069760 15.999 > 16 122 O 0.60847499301965 0.29910381463038 0.23186187069760 15.999 > 16 123 O 0.10847499301965 0.79910381463038 0.23186187069760 15.999 > 16 124 O 0.60847499301965 0.79910381463038 0.23186187069760 15.999 > 16 125 O 0.10847499301965 0.29910381463038 0.73186187069760 15.999 > 16 126 O 0.60847499301965 0.29910381463038 0.73186187069760 15.999 > 16 127 O 0.10847499301965 0.79910381463038 0.73186187069760 15.999 > 16 128 O 0.60847499301965 0.79910381463038 0.73186187069760 15.999 > 16 129 O 0.39152500698035 0.04910381463038 0.01813812930240 15.999 > 17 130 O 0.89152500698035 0.04910381463038 0.01813812930240 15.999 > 17 131 O 0.39152500698035 0.54910381463038 0.01813812930240 15.999 > 17 132 O 0.89152500698035 0.54910381463038 0.01813812930240 15.999 > 17 133 O 0.39152500698035 0.04910381463038 0.51813812930240 15.999 > 17 134 O 0.89152500698035 0.04910381463038 0.51813812930240 15.999 > 17 135 O 0.39152500698035 0.54910381463038 0.51813812930240 15.999 > 17 136 O 0.89152500698035 0.54910381463038 0.51813812930240 15.999 > 17 137 O 0.10847499301965 0.45089618536962 0.48186187069760 15.999 > 18 138 O 0.60847499301965 0.45089618536962 0.48186187069760 15.999 > 18 139 O 0.10847499301965 0.95089618536962 0.48186187069760 15.999 > 18 140 O 0.60847499301965 0.95089618536962 0.48186187069760 15.999 > 18 141 O 0.10847499301965 0.45089618536962 0.98186187069760 15.999 > 18 142 O 0.60847499301965 0.45089618536962 0.98186187069760 15.999 > 18 143 O 0.10847499301965 0.95089618536962 0.98186187069760 15.999 > 18 144 O 0.60847499301965 0.95089618536962 0.98186187069760 15.999 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9680212 0.0000000 0.1014222 0.0000000 3.3068350 0.0000000 0.1014249 0.0000000 3.3395801 -------------------------- Born effective charges -------------------------- 1 Cs 1.4439338 0.0033912 0.0013079 0.0533206 1.3458813 0.1454952 0.0449041 0.1098658 1.4119725 2 Cs 1.4439338 0.0033912 0.0013079 0.0533206 1.3458813 0.1454952 0.0449041 0.1098658 1.4119725 3 Cs 1.4439338 -0.0033912 0.0013079 -0.0533206 1.3458813 -0.1454952 0.0449041 -0.1098658 1.4119725 4 Cs 1.4439338 -0.0033912 0.0013079 -0.0533206 1.3458813 -0.1454952 0.0449041 -0.1098658 1.4119725 5 U 3.6498699 0.0041472 0.0499240 0.0080604 4.0223936 0.0651705 -0.1468501 0.1098950 3.8544287 6 U 3.6498699 -0.0041472 0.0499240 -0.0080604 4.0223936 -0.0651705 -0.1468501 -0.1098950 3.8544287 7 Br -0.9680338 0.6429583 -0.1778496 0.6804789 -1.5647616 0.0987341 -0.1407473 0.0479373 -0.6277308 8 Br -0.9680338 0.6429583 -0.1778496 0.6804789 -1.5647616 0.0987341 -0.1407473 0.0479373 -0.6277308 9 Br -0.6298653 -0.0955797 -0.1566391 -0.0745505 -0.6556763 -0.1759117 -0.2099518 -0.2139029 -1.8967663 10 Br -0.9680338 -0.6429583 -0.1778496 -0.6804789 -1.5647616 -0.0987341 -0.1407473 -0.0479373 -0.6277308 11 Br -0.6298653 0.0955797 -0.1566391 0.0745505 -0.6556763 0.1759117 -0.2099518 0.2139029 -1.8967663 12 Br -0.6298653 -0.0955797 -0.1566391 -0.0745505 -0.6556763 -0.1759117 -0.2099518 -0.2139029 -1.8967663 13 Br -0.9680338 -0.6429583 -0.1778496 -0.6804789 -1.5647616 -0.0987341 -0.1407473 -0.0479373 -0.6277308 14 Br -0.6298653 0.0955797 -0.1566391 0.0745505 -0.6556763 0.1759117 -0.2099518 0.2139029 -1.8967663 15 O -1.6709696 -0.7210945 0.3082188 -0.7127214 -1.1366402 0.1597689 0.3792200 0.2091577 -0.8146898 16 O -1.6709696 -0.7210945 0.3082188 -0.7127214 -1.1366402 0.1597689 0.3792200 0.2091577 -0.8146898 17 O -1.6709696 0.7210945 0.3082188 0.7127214 -1.1366402 -0.1597689 0.3792200 -0.2091577 -0.8146898 18 O -1.6709696 0.7210945 0.3082188 0.7127214 -1.1366402 -0.1597689 0.3792200 -0.2091577 -0.8146898 ---------------------------------------------------------------------------- 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: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3042 Number of blocks in projector: 3042 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: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 652 / 652 (1) 146 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 362 Use standard eigh solver. Tree of FC basis block matrices: - (3042, 2998), data: False |-- (362, 357), data: True |-- (362, 357), data: True |-- (362, 357), data: True |-- (652, 643), data: False |-- (652, 6), data: (652, 15) @ (15, 6) |-- (152, 146), data: True |-- (500, 491), data: False |-- (500, 9), data: (500, 18) @ (18, 9) |-- (250, 241), data: True |-- (250, 241), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 560 - Time: 1.162 Solver_block: 200 / 560 - Time: 1.156 Solver_block: 300 / 560 - Time: 1.136 Solver_block: 400 / 560 - Time: 1.145 Solver_block: 500 / 560 - Time: 1.143 Solver_block: 560 / 560 - Time: 0.716 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.583 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xy) -0.00000000 (xy) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3042 Number of blocks in projector: 3042 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: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 652 / 652 (1) 146 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 362 Use standard eigh solver. Tree of FC basis block matrices: - (3042, 2998), data: False |-- (362, 357), data: True |-- (362, 357), data: True |-- (362, 357), data: True |-- (652, 643), data: False |-- (652, 6), data: (652, 15) @ (15, 6) |-- (152, 146), data: True |-- (500, 491), data: False |-- (500, 9), data: (500, 18) @ (18, 9) |-- (250, 241), data: True |-- (250, 241), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xy) -0.00000000 (xy) 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 19:35:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:35:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.409701300607934 0.000000000000000 0.000000000000000 b 0.000000000000000 9.890041920000000 0.000000000000000 c -2.572833902194235 0.000000000000000 9.450319676210116 Atomic positions (fractional): 1 Cs 0.67881263143505 0.12851293176272 0.33308269416902 132.905 2 Cs 0.32118736856495 0.87148706823727 0.66691730583098 132.905 3 Cs 0.32118736856495 0.62851293176273 0.16691730583098 132.905 4 Cs 0.67881263143505 0.37148706823728 0.83308269416902 132.905 5 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 6 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 7 Br 0.24471170668398 0.26383283339062 0.52432068363072 79.904 8 Br 0.75528829331602 0.73616716660938 0.47567931636928 79.904 9 Br 0.16525915101080 0.55137120844163 0.78894824796613 79.904 10 Br 0.24471170668398 0.23616716660938 0.02432068363072 79.904 11 Br 0.16525915101080 0.94862879155837 0.28894824796613 79.904 12 Br 0.83474084898920 0.44862879155837 0.21105175203387 79.904 13 Br 0.75528829331602 0.76383283339062 0.97567931636928 79.904 14 Br 0.83474084898920 0.05137120844163 0.71105175203387 79.904 15 O 0.78305001396071 0.40179237073923 0.53627625860481 15.999 16 O 0.21694998603929 0.59820762926077 0.46372374139519 15.999 17 O 0.78305001396071 0.09820762926077 0.03627625860481 15.999 18 O 0.21694998603929 0.90179237073923 0.96372374139519 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.819402601215868 0.000000000000000 0.000000000000000 b 0.000000000000000 19.780083840000000 0.000000000000000 c -5.145667804388470 0.000000000000000 18.900639352420232 Atomic positions (fractional): 1 Cs 0.33940631571753 0.06425646588136 0.16654134708451 132.905 > 1 2 Cs 0.83940631571753 0.06425646588136 0.16654134708451 132.905 > 1 3 Cs 0.33940631571753 0.56425646588136 0.16654134708451 132.905 > 1 4 Cs 0.83940631571753 0.56425646588136 0.16654134708451 132.905 > 1 5 Cs 0.33940631571753 0.06425646588136 0.66654134708451 132.905 > 1 6 Cs 0.83940631571753 0.06425646588136 0.66654134708451 132.905 > 1 7 Cs 0.33940631571753 0.56425646588136 0.66654134708451 132.905 > 1 8 Cs 0.83940631571753 0.56425646588136 0.66654134708451 132.905 > 1 9 Cs 0.16059368428247 0.43574353411864 0.33345865291549 132.905 > 9 10 Cs 0.66059368428247 0.43574353411864 0.33345865291549 132.905 > 9 11 Cs 0.16059368428247 0.93574353411864 0.33345865291549 132.905 > 9 12 Cs 0.66059368428247 0.93574353411864 0.33345865291549 132.905 > 9 13 Cs 0.16059368428247 0.43574353411864 0.83345865291549 132.905 > 9 14 Cs 0.66059368428247 0.43574353411864 0.83345865291549 132.905 > 9 15 Cs 0.16059368428247 0.93574353411864 0.83345865291549 132.905 > 9 16 Cs 0.66059368428247 0.93574353411864 0.83345865291549 132.905 > 9 17 Cs 0.16059368428247 0.31425646588136 0.08345865291549 132.905 > 17 18 Cs 0.66059368428247 0.31425646588136 0.08345865291549 132.905 > 17 19 Cs 0.16059368428247 0.81425646588136 0.08345865291549 132.905 > 17 20 Cs 0.66059368428247 0.81425646588136 0.08345865291549 132.905 > 17 21 Cs 0.16059368428247 0.31425646588136 0.58345865291549 132.905 > 17 22 Cs 0.66059368428247 0.31425646588136 0.58345865291549 132.905 > 17 23 Cs 0.16059368428247 0.81425646588136 0.58345865291549 132.905 > 17 24 Cs 0.66059368428247 0.81425646588136 0.58345865291549 132.905 > 17 25 Cs 0.33940631571753 0.18574353411864 0.41654134708451 132.905 > 25 26 Cs 0.83940631571753 0.18574353411864 0.41654134708451 132.905 > 25 27 Cs 0.33940631571753 0.68574353411864 0.41654134708451 132.905 > 25 28 Cs 0.83940631571753 0.68574353411864 0.41654134708451 132.905 > 25 29 Cs 0.33940631571753 0.18574353411864 0.91654134708451 132.905 > 25 30 Cs 0.83940631571753 0.18574353411864 0.91654134708451 132.905 > 25 31 Cs 0.33940631571753 0.68574353411864 0.91654134708451 132.905 > 25 32 Cs 0.83940631571753 0.68574353411864 0.91654134708451 132.905 > 25 33 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 33 34 U 0.50000000000000 0.00000000000000 0.00000000000000 238.029 > 33 35 U 0.00000000000000 0.50000000000000 0.00000000000000 238.029 > 33 36 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 > 33 37 U 0.00000000000000 0.00000000000000 0.50000000000000 238.029 > 33 38 U 0.50000000000000 0.00000000000000 0.50000000000000 238.029 > 33 39 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 > 33 40 U 0.50000000000000 0.50000000000000 0.50000000000000 238.029 > 33 41 U 0.00000000000000 0.25000000000000 0.25000000000000 238.029 > 41 42 U 0.50000000000000 0.25000000000000 0.25000000000000 238.029 > 41 43 U 0.00000000000000 0.75000000000000 0.25000000000000 238.029 > 41 44 U 0.50000000000000 0.75000000000000 0.25000000000000 238.029 > 41 45 U 0.00000000000000 0.25000000000000 0.75000000000000 238.029 > 41 46 U 0.50000000000000 0.25000000000000 0.75000000000000 238.029 > 41 47 U 0.00000000000000 0.75000000000000 0.75000000000000 238.029 > 41 48 U 0.50000000000000 0.75000000000000 0.75000000000000 238.029 > 41 49 Br 0.12235585334199 0.13191641669531 0.26216034181536 79.904 > 49 50 Br 0.62235585334199 0.13191641669531 0.26216034181536 79.904 > 49 51 Br 0.12235585334199 0.63191641669531 0.26216034181536 79.904 > 49 52 Br 0.62235585334199 0.63191641669531 0.26216034181536 79.904 > 49 53 Br 0.12235585334199 0.13191641669531 0.76216034181536 79.904 > 49 54 Br 0.62235585334199 0.13191641669531 0.76216034181536 79.904 > 49 55 Br 0.12235585334199 0.63191641669531 0.76216034181536 79.904 > 49 56 Br 0.62235585334199 0.63191641669531 0.76216034181536 79.904 > 49 57 Br 0.37764414665801 0.36808358330469 0.23783965818464 79.904 > 57 58 Br 0.87764414665801 0.36808358330469 0.23783965818464 79.904 > 57 59 Br 0.37764414665801 0.86808358330469 0.23783965818464 79.904 > 57 60 Br 0.87764414665801 0.86808358330469 0.23783965818464 79.904 > 57 61 Br 0.37764414665801 0.36808358330469 0.73783965818464 79.904 > 57 62 Br 0.87764414665801 0.36808358330469 0.73783965818464 79.904 > 57 63 Br 0.37764414665801 0.86808358330469 0.73783965818464 79.904 > 57 64 Br 0.87764414665801 0.86808358330469 0.73783965818464 79.904 > 57 65 Br 0.08262957550540 0.27568560422082 0.39447412398307 79.904 > 65 66 Br 0.58262957550540 0.27568560422082 0.39447412398307 79.904 > 65 67 Br 0.08262957550540 0.77568560422082 0.39447412398307 79.904 > 65 68 Br 0.58262957550540 0.77568560422082 0.39447412398307 79.904 > 65 69 Br 0.08262957550540 0.27568560422082 0.89447412398307 79.904 > 65 70 Br 0.58262957550540 0.27568560422082 0.89447412398307 79.904 > 65 71 Br 0.08262957550540 0.77568560422082 0.89447412398307 79.904 > 65 72 Br 0.58262957550540 0.77568560422082 0.89447412398307 79.904 > 65 73 Br 0.12235585334199 0.11808358330469 0.01216034181536 79.904 > 73 74 Br 0.62235585334199 0.11808358330469 0.01216034181536 79.904 > 73 75 Br 0.12235585334199 0.61808358330469 0.01216034181536 79.904 > 73 76 Br 0.62235585334199 0.61808358330469 0.01216034181536 79.904 > 73 77 Br 0.12235585334199 0.11808358330469 0.51216034181536 79.904 > 73 78 Br 0.62235585334199 0.11808358330469 0.51216034181536 79.904 > 73 79 Br 0.12235585334199 0.61808358330469 0.51216034181536 79.904 > 73 80 Br 0.62235585334199 0.61808358330469 0.51216034181536 79.904 > 73 81 Br 0.08262957550540 0.47431439577918 0.14447412398307 79.904 > 81 82 Br 0.58262957550540 0.47431439577918 0.14447412398307 79.904 > 81 83 Br 0.08262957550540 0.97431439577918 0.14447412398307 79.904 > 81 84 Br 0.58262957550540 0.97431439577918 0.14447412398307 79.904 > 81 85 Br 0.08262957550540 0.47431439577918 0.64447412398307 79.904 > 81 86 Br 0.58262957550540 0.47431439577918 0.64447412398307 79.904 > 81 87 Br 0.08262957550540 0.97431439577918 0.64447412398307 79.904 > 81 88 Br 0.58262957550540 0.97431439577918 0.64447412398307 79.904 > 81 89 Br 0.41737042449460 0.22431439577918 0.10552587601693 79.904 > 89 90 Br 0.91737042449460 0.22431439577918 0.10552587601693 79.904 > 89 91 Br 0.41737042449460 0.72431439577918 0.10552587601693 79.904 > 89 92 Br 0.91737042449460 0.72431439577918 0.10552587601693 79.904 > 89 93 Br 0.41737042449460 0.22431439577918 0.60552587601693 79.904 > 89 94 Br 0.91737042449460 0.22431439577918 0.60552587601693 79.904 > 89 95 Br 0.41737042449460 0.72431439577918 0.60552587601693 79.904 > 89 96 Br 0.91737042449460 0.72431439577918 0.60552587601693 79.904 > 89 97 Br 0.37764414665801 0.38191641669531 0.48783965818464 79.904 > 97 98 Br 0.87764414665801 0.38191641669531 0.48783965818464 79.904 > 97 99 Br 0.37764414665801 0.88191641669531 0.48783965818464 79.904 > 97 100 Br 0.87764414665801 0.88191641669531 0.48783965818464 79.904 > 97 101 Br 0.37764414665801 0.38191641669531 0.98783965818464 79.904 > 97 102 Br 0.87764414665801 0.38191641669531 0.98783965818464 79.904 > 97 103 Br 0.37764414665801 0.88191641669531 0.98783965818464 79.904 > 97 104 Br 0.87764414665801 0.88191641669531 0.98783965818464 79.904 > 97 105 Br 0.41737042449460 0.02568560422081 0.35552587601693 79.904 > 105 106 Br 0.91737042449460 0.02568560422081 0.35552587601693 79.904 > 105 107 Br 0.41737042449460 0.52568560422082 0.35552587601693 79.904 > 105 108 Br 0.91737042449460 0.52568560422082 0.35552587601693 79.904 > 105 109 Br 0.41737042449460 0.02568560422081 0.85552587601693 79.904 > 105 110 Br 0.91737042449460 0.02568560422081 0.85552587601693 79.904 > 105 111 Br 0.41737042449460 0.52568560422082 0.85552587601693 79.904 > 105 112 Br 0.91737042449460 0.52568560422082 0.85552587601693 79.904 > 105 113 O 0.39152500698035 0.20089618536962 0.26813812930240 15.999 > 113 114 O 0.89152500698035 0.20089618536962 0.26813812930240 15.999 > 113 115 O 0.39152500698035 0.70089618536962 0.26813812930240 15.999 > 113 116 O 0.89152500698035 0.70089618536962 0.26813812930240 15.999 > 113 117 O 0.39152500698035 0.20089618536962 0.76813812930240 15.999 > 113 118 O 0.89152500698035 0.20089618536962 0.76813812930240 15.999 > 113 119 O 0.39152500698035 0.70089618536962 0.76813812930240 15.999 > 113 120 O 0.89152500698035 0.70089618536962 0.76813812930240 15.999 > 113 121 O 0.10847499301965 0.29910381463038 0.23186187069760 15.999 > 121 122 O 0.60847499301965 0.29910381463038 0.23186187069760 15.999 > 121 123 O 0.10847499301965 0.79910381463038 0.23186187069760 15.999 > 121 124 O 0.60847499301965 0.79910381463038 0.23186187069760 15.999 > 121 125 O 0.10847499301965 0.29910381463038 0.73186187069760 15.999 > 121 126 O 0.60847499301965 0.29910381463038 0.73186187069760 15.999 > 121 127 O 0.10847499301965 0.79910381463038 0.73186187069760 15.999 > 121 128 O 0.60847499301965 0.79910381463038 0.73186187069760 15.999 > 121 129 O 0.39152500698035 0.04910381463038 0.01813812930240 15.999 > 129 130 O 0.89152500698035 0.04910381463038 0.01813812930240 15.999 > 129 131 O 0.39152500698035 0.54910381463038 0.01813812930240 15.999 > 129 132 O 0.89152500698035 0.54910381463038 0.01813812930240 15.999 > 129 133 O 0.39152500698035 0.04910381463038 0.51813812930240 15.999 > 129 134 O 0.89152500698035 0.04910381463038 0.51813812930240 15.999 > 129 135 O 0.39152500698035 0.54910381463038 0.51813812930240 15.999 > 129 136 O 0.89152500698035 0.54910381463038 0.51813812930240 15.999 > 129 137 O 0.10847499301965 0.45089618536962 0.48186187069760 15.999 > 137 138 O 0.60847499301965 0.45089618536962 0.48186187069760 15.999 > 137 139 O 0.10847499301965 0.95089618536962 0.48186187069760 15.999 > 137 140 O 0.60847499301965 0.95089618536962 0.48186187069760 15.999 > 137 141 O 0.10847499301965 0.45089618536962 0.98186187069760 15.999 > 137 142 O 0.60847499301965 0.45089618536962 0.98186187069760 15.999 > 137 143 O 0.10847499301965 0.95089618536962 0.98186187069760 15.999 > 137 144 O 0.60847499301965 0.95089618536962 0.98186187069760 15.999 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9680212 0.0000000 0.1014222 0.0000000 3.3068350 0.0000000 0.1014249 0.0000000 3.3395801 -------------------------- Born effective charges -------------------------- 1 Cs 1.4439338 0.0033912 0.0013079 0.0533206 1.3458813 0.1454952 0.0449041 0.1098658 1.4119725 2 Cs 1.4439338 0.0033912 0.0013079 0.0533206 1.3458813 0.1454952 0.0449041 0.1098658 1.4119725 3 Cs 1.4439338 -0.0033912 0.0013079 -0.0533206 1.3458813 -0.1454952 0.0449041 -0.1098658 1.4119725 4 Cs 1.4439338 -0.0033912 0.0013079 -0.0533206 1.3458813 -0.1454952 0.0449041 -0.1098658 1.4119725 5 U 3.6498699 0.0041472 0.0499240 0.0080604 4.0223936 0.0651705 -0.1468501 0.1098950 3.8544287 6 U 3.6498699 -0.0041472 0.0499240 -0.0080604 4.0223936 -0.0651705 -0.1468501 -0.1098950 3.8544287 7 Br -0.9680338 0.6429583 -0.1778496 0.6804789 -1.5647616 0.0987341 -0.1407473 0.0479373 -0.6277308 8 Br -0.9680338 0.6429583 -0.1778496 0.6804789 -1.5647616 0.0987341 -0.1407473 0.0479373 -0.6277308 9 Br -0.6298653 -0.0955797 -0.1566391 -0.0745505 -0.6556763 -0.1759117 -0.2099518 -0.2139029 -1.8967663 10 Br -0.9680338 -0.6429583 -0.1778496 -0.6804789 -1.5647616 -0.0987341 -0.1407473 -0.0479373 -0.6277308 11 Br -0.6298653 0.0955797 -0.1566391 0.0745505 -0.6556763 0.1759117 -0.2099518 0.2139029 -1.8967663 12 Br -0.6298653 -0.0955797 -0.1566391 -0.0745505 -0.6556763 -0.1759117 -0.2099518 -0.2139029 -1.8967663 13 Br -0.9680338 -0.6429583 -0.1778496 -0.6804789 -1.5647616 -0.0987341 -0.1407473 -0.0479373 -0.6277308 14 Br -0.6298653 0.0955797 -0.1566391 0.0745505 -0.6556763 0.1759117 -0.2099518 0.2139029 -1.8967663 15 O -1.6709696 -0.7210945 0.3082188 -0.7127214 -1.1366402 0.1597689 0.3792200 0.2091577 -0.8146898 16 O -1.6709696 -0.7210945 0.3082188 -0.7127214 -1.1366402 0.1597689 0.3792200 0.2091577 -0.8146898 17 O -1.6709696 0.7210945 0.3082188 0.7127214 -1.1366402 -0.1597689 0.3792200 -0.2091577 -0.8146898 18 O -1.6709696 0.7210945 0.3082188 0.7127214 -1.1366402 -0.1597689 0.3792200 -0.2091577 -0.8146898 ---------------------------------------------------------------------------- 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] [-0.0026 0.0000 0.0096] [ 0.0026 0.0000 -0.0096] 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] [-0.0026 0.0000 0.0096] [ 0.0026 0.0000 -0.0096] 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] [-0.0026 0.0000 0.0096] [ 0.0026 0.0000 -0.0096] 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] [-0.0026 0.0000 0.0096] [ 0.0026 0.0000 -0.0096] Computing fc3[ 113, 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] [-0.0026 0.0000 0.0096] [ 0.0026 0.0000 -0.0096] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000005 (xyx) 0.00000005 (xyx) 0.00000005 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000015 (xy) -0.00000015 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:36:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:36:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.409701300607934 0.000000000000000 0.000000000000000 b 0.000000000000000 9.890041920000000 0.000000000000000 c -2.572833902194235 0.000000000000000 9.450319676210116 Atomic positions (fractional): 1 Cs 0.67881263143505 0.12851293176272 0.33308269416902 132.905 2 Cs 0.32118736856495 0.87148706823727 0.66691730583098 132.905 3 Cs 0.32118736856495 0.62851293176273 0.16691730583098 132.905 4 Cs 0.67881263143505 0.37148706823728 0.83308269416902 132.905 5 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 6 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 7 Br 0.24471170668398 0.26383283339062 0.52432068363072 79.904 8 Br 0.75528829331602 0.73616716660938 0.47567931636928 79.904 9 Br 0.16525915101080 0.55137120844163 0.78894824796613 79.904 10 Br 0.24471170668398 0.23616716660938 0.02432068363072 79.904 11 Br 0.16525915101080 0.94862879155837 0.28894824796613 79.904 12 Br 0.83474084898920 0.44862879155837 0.21105175203387 79.904 13 Br 0.75528829331602 0.76383283339062 0.97567931636928 79.904 14 Br 0.83474084898920 0.05137120844163 0.71105175203387 79.904 15 O 0.78305001396071 0.40179237073923 0.53627625860481 15.999 16 O 0.21694998603929 0.59820762926077 0.46372374139519 15.999 17 O 0.78305001396071 0.09820762926077 0.03627625860481 15.999 18 O 0.21694998603929 0.90179237073923 0.96372374139519 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.819402601215868 0.000000000000000 0.000000000000000 b 0.000000000000000 19.780083840000000 0.000000000000000 c -5.145667804388470 0.000000000000000 18.900639352420232 Atomic positions (fractional): 1 Cs 0.33940631571753 0.06425646588136 0.16654134708451 132.905 > 1 2 Cs 0.83940631571753 0.06425646588136 0.16654134708451 132.905 > 1 3 Cs 0.33940631571753 0.56425646588136 0.16654134708451 132.905 > 1 4 Cs 0.83940631571753 0.56425646588136 0.16654134708451 132.905 > 1 5 Cs 0.33940631571753 0.06425646588136 0.66654134708451 132.905 > 1 6 Cs 0.83940631571753 0.06425646588136 0.66654134708451 132.905 > 1 7 Cs 0.33940631571753 0.56425646588136 0.66654134708451 132.905 > 1 8 Cs 0.83940631571753 0.56425646588136 0.66654134708451 132.905 > 1 9 Cs 0.16059368428247 0.43574353411864 0.33345865291549 132.905 > 9 10 Cs 0.66059368428247 0.43574353411864 0.33345865291549 132.905 > 9 11 Cs 0.16059368428247 0.93574353411864 0.33345865291549 132.905 > 9 12 Cs 0.66059368428247 0.93574353411864 0.33345865291549 132.905 > 9 13 Cs 0.16059368428247 0.43574353411864 0.83345865291549 132.905 > 9 14 Cs 0.66059368428247 0.43574353411864 0.83345865291549 132.905 > 9 15 Cs 0.16059368428247 0.93574353411864 0.83345865291549 132.905 > 9 16 Cs 0.66059368428247 0.93574353411864 0.83345865291549 132.905 > 9 17 Cs 0.16059368428247 0.31425646588136 0.08345865291549 132.905 > 17 18 Cs 0.66059368428247 0.31425646588136 0.08345865291549 132.905 > 17 19 Cs 0.16059368428247 0.81425646588136 0.08345865291549 132.905 > 17 20 Cs 0.66059368428247 0.81425646588136 0.08345865291549 132.905 > 17 21 Cs 0.16059368428247 0.31425646588136 0.58345865291549 132.905 > 17 22 Cs 0.66059368428247 0.31425646588136 0.58345865291549 132.905 > 17 23 Cs 0.16059368428247 0.81425646588136 0.58345865291549 132.905 > 17 24 Cs 0.66059368428247 0.81425646588136 0.58345865291549 132.905 > 17 25 Cs 0.33940631571753 0.18574353411864 0.41654134708451 132.905 > 25 26 Cs 0.83940631571753 0.18574353411864 0.41654134708451 132.905 > 25 27 Cs 0.33940631571753 0.68574353411864 0.41654134708451 132.905 > 25 28 Cs 0.83940631571753 0.68574353411864 0.41654134708451 132.905 > 25 29 Cs 0.33940631571753 0.18574353411864 0.91654134708451 132.905 > 25 30 Cs 0.83940631571753 0.18574353411864 0.91654134708451 132.905 > 25 31 Cs 0.33940631571753 0.68574353411864 0.91654134708451 132.905 > 25 32 Cs 0.83940631571753 0.68574353411864 0.91654134708451 132.905 > 25 33 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 33 34 U 0.50000000000000 0.00000000000000 0.00000000000000 238.029 > 33 35 U 0.00000000000000 0.50000000000000 0.00000000000000 238.029 > 33 36 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 > 33 37 U 0.00000000000000 0.00000000000000 0.50000000000000 238.029 > 33 38 U 0.50000000000000 0.00000000000000 0.50000000000000 238.029 > 33 39 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 > 33 40 U 0.50000000000000 0.50000000000000 0.50000000000000 238.029 > 33 41 U 0.00000000000000 0.25000000000000 0.25000000000000 238.029 > 41 42 U 0.50000000000000 0.25000000000000 0.25000000000000 238.029 > 41 43 U 0.00000000000000 0.75000000000000 0.25000000000000 238.029 > 41 44 U 0.50000000000000 0.75000000000000 0.25000000000000 238.029 > 41 45 U 0.00000000000000 0.25000000000000 0.75000000000000 238.029 > 41 46 U 0.50000000000000 0.25000000000000 0.75000000000000 238.029 > 41 47 U 0.00000000000000 0.75000000000000 0.75000000000000 238.029 > 41 48 U 0.50000000000000 0.75000000000000 0.75000000000000 238.029 > 41 49 Br 0.12235585334199 0.13191641669531 0.26216034181536 79.904 > 49 50 Br 0.62235585334199 0.13191641669531 0.26216034181536 79.904 > 49 51 Br 0.12235585334199 0.63191641669531 0.26216034181536 79.904 > 49 52 Br 0.62235585334199 0.63191641669531 0.26216034181536 79.904 > 49 53 Br 0.12235585334199 0.13191641669531 0.76216034181536 79.904 > 49 54 Br 0.62235585334199 0.13191641669531 0.76216034181536 79.904 > 49 55 Br 0.12235585334199 0.63191641669531 0.76216034181536 79.904 > 49 56 Br 0.62235585334199 0.63191641669531 0.76216034181536 79.904 > 49 57 Br 0.37764414665801 0.36808358330469 0.23783965818464 79.904 > 57 58 Br 0.87764414665801 0.36808358330469 0.23783965818464 79.904 > 57 59 Br 0.37764414665801 0.86808358330469 0.23783965818464 79.904 > 57 60 Br 0.87764414665801 0.86808358330469 0.23783965818464 79.904 > 57 61 Br 0.37764414665801 0.36808358330469 0.73783965818464 79.904 > 57 62 Br 0.87764414665801 0.36808358330469 0.73783965818464 79.904 > 57 63 Br 0.37764414665801 0.86808358330469 0.73783965818464 79.904 > 57 64 Br 0.87764414665801 0.86808358330469 0.73783965818464 79.904 > 57 65 Br 0.08262957550540 0.27568560422082 0.39447412398307 79.904 > 65 66 Br 0.58262957550540 0.27568560422082 0.39447412398307 79.904 > 65 67 Br 0.08262957550540 0.77568560422082 0.39447412398307 79.904 > 65 68 Br 0.58262957550540 0.77568560422082 0.39447412398307 79.904 > 65 69 Br 0.08262957550540 0.27568560422082 0.89447412398307 79.904 > 65 70 Br 0.58262957550540 0.27568560422082 0.89447412398307 79.904 > 65 71 Br 0.08262957550540 0.77568560422082 0.89447412398307 79.904 > 65 72 Br 0.58262957550540 0.77568560422082 0.89447412398307 79.904 > 65 73 Br 0.12235585334199 0.11808358330469 0.01216034181536 79.904 > 73 74 Br 0.62235585334199 0.11808358330469 0.01216034181536 79.904 > 73 75 Br 0.12235585334199 0.61808358330469 0.01216034181536 79.904 > 73 76 Br 0.62235585334199 0.61808358330469 0.01216034181536 79.904 > 73 77 Br 0.12235585334199 0.11808358330469 0.51216034181536 79.904 > 73 78 Br 0.62235585334199 0.11808358330469 0.51216034181536 79.904 > 73 79 Br 0.12235585334199 0.61808358330469 0.51216034181536 79.904 > 73 80 Br 0.62235585334199 0.61808358330469 0.51216034181536 79.904 > 73 81 Br 0.08262957550540 0.47431439577918 0.14447412398307 79.904 > 81 82 Br 0.58262957550540 0.47431439577918 0.14447412398307 79.904 > 81 83 Br 0.08262957550540 0.97431439577918 0.14447412398307 79.904 > 81 84 Br 0.58262957550540 0.97431439577918 0.14447412398307 79.904 > 81 85 Br 0.08262957550540 0.47431439577918 0.64447412398307 79.904 > 81 86 Br 0.58262957550540 0.47431439577918 0.64447412398307 79.904 > 81 87 Br 0.08262957550540 0.97431439577918 0.64447412398307 79.904 > 81 88 Br 0.58262957550540 0.97431439577918 0.64447412398307 79.904 > 81 89 Br 0.41737042449460 0.22431439577918 0.10552587601693 79.904 > 89 90 Br 0.91737042449460 0.22431439577918 0.10552587601693 79.904 > 89 91 Br 0.41737042449460 0.72431439577918 0.10552587601693 79.904 > 89 92 Br 0.91737042449460 0.72431439577918 0.10552587601693 79.904 > 89 93 Br 0.41737042449460 0.22431439577918 0.60552587601693 79.904 > 89 94 Br 0.91737042449460 0.22431439577918 0.60552587601693 79.904 > 89 95 Br 0.41737042449460 0.72431439577918 0.60552587601693 79.904 > 89 96 Br 0.91737042449460 0.72431439577918 0.60552587601693 79.904 > 89 97 Br 0.37764414665801 0.38191641669531 0.48783965818464 79.904 > 97 98 Br 0.87764414665801 0.38191641669531 0.48783965818464 79.904 > 97 99 Br 0.37764414665801 0.88191641669531 0.48783965818464 79.904 > 97 100 Br 0.87764414665801 0.88191641669531 0.48783965818464 79.904 > 97 101 Br 0.37764414665801 0.38191641669531 0.98783965818464 79.904 > 97 102 Br 0.87764414665801 0.38191641669531 0.98783965818464 79.904 > 97 103 Br 0.37764414665801 0.88191641669531 0.98783965818464 79.904 > 97 104 Br 0.87764414665801 0.88191641669531 0.98783965818464 79.904 > 97 105 Br 0.41737042449460 0.02568560422081 0.35552587601693 79.904 > 105 106 Br 0.91737042449460 0.02568560422081 0.35552587601693 79.904 > 105 107 Br 0.41737042449460 0.52568560422082 0.35552587601693 79.904 > 105 108 Br 0.91737042449460 0.52568560422082 0.35552587601693 79.904 > 105 109 Br 0.41737042449460 0.02568560422081 0.85552587601693 79.904 > 105 110 Br 0.91737042449460 0.02568560422081 0.85552587601693 79.904 > 105 111 Br 0.41737042449460 0.52568560422082 0.85552587601693 79.904 > 105 112 Br 0.91737042449460 0.52568560422082 0.85552587601693 79.904 > 105 113 O 0.39152500698035 0.20089618536962 0.26813812930240 15.999 > 113 114 O 0.89152500698035 0.20089618536962 0.26813812930240 15.999 > 113 115 O 0.39152500698035 0.70089618536962 0.26813812930240 15.999 > 113 116 O 0.89152500698035 0.70089618536962 0.26813812930240 15.999 > 113 117 O 0.39152500698035 0.20089618536962 0.76813812930240 15.999 > 113 118 O 0.89152500698035 0.20089618536962 0.76813812930240 15.999 > 113 119 O 0.39152500698035 0.70089618536962 0.76813812930240 15.999 > 113 120 O 0.89152500698035 0.70089618536962 0.76813812930240 15.999 > 113 121 O 0.10847499301965 0.29910381463038 0.23186187069760 15.999 > 121 122 O 0.60847499301965 0.29910381463038 0.23186187069760 15.999 > 121 123 O 0.10847499301965 0.79910381463038 0.23186187069760 15.999 > 121 124 O 0.60847499301965 0.79910381463038 0.23186187069760 15.999 > 121 125 O 0.10847499301965 0.29910381463038 0.73186187069760 15.999 > 121 126 O 0.60847499301965 0.29910381463038 0.73186187069760 15.999 > 121 127 O 0.10847499301965 0.79910381463038 0.73186187069760 15.999 > 121 128 O 0.60847499301965 0.79910381463038 0.73186187069760 15.999 > 121 129 O 0.39152500698035 0.04910381463038 0.01813812930240 15.999 > 129 130 O 0.89152500698035 0.04910381463038 0.01813812930240 15.999 > 129 131 O 0.39152500698035 0.54910381463038 0.01813812930240 15.999 > 129 132 O 0.89152500698035 0.54910381463038 0.01813812930240 15.999 > 129 133 O 0.39152500698035 0.04910381463038 0.51813812930240 15.999 > 129 134 O 0.89152500698035 0.04910381463038 0.51813812930240 15.999 > 129 135 O 0.39152500698035 0.54910381463038 0.51813812930240 15.999 > 129 136 O 0.89152500698035 0.54910381463038 0.51813812930240 15.999 > 129 137 O 0.10847499301965 0.45089618536962 0.48186187069760 15.999 > 137 138 O 0.60847499301965 0.45089618536962 0.48186187069760 15.999 > 137 139 O 0.10847499301965 0.95089618536962 0.48186187069760 15.999 > 137 140 O 0.60847499301965 0.95089618536962 0.48186187069760 15.999 > 137 141 O 0.10847499301965 0.45089618536962 0.98186187069760 15.999 > 137 142 O 0.60847499301965 0.45089618536962 0.98186187069760 15.999 > 137 143 O 0.10847499301965 0.95089618536962 0.98186187069760 15.999 > 137 144 O 0.60847499301965 0.95089618536962 0.98186187069760 15.999 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9680212 0.0000000 0.1014222 0.0000000 3.3068350 0.0000000 0.1014249 0.0000000 3.3395801 -------------------------- Born effective charges -------------------------- 1 Cs 1.4439338 0.0033912 0.0013079 0.0533206 1.3458813 0.1454952 0.0449041 0.1098658 1.4119725 2 Cs 1.4439338 0.0033912 0.0013079 0.0533206 1.3458813 0.1454952 0.0449041 0.1098658 1.4119725 3 Cs 1.4439338 -0.0033912 0.0013079 -0.0533206 1.3458813 -0.1454952 0.0449041 -0.1098658 1.4119725 4 Cs 1.4439338 -0.0033912 0.0013079 -0.0533206 1.3458813 -0.1454952 0.0449041 -0.1098658 1.4119725 5 U 3.6498699 0.0041472 0.0499240 0.0080604 4.0223936 0.0651705 -0.1468501 0.1098950 3.8544287 6 U 3.6498699 -0.0041472 0.0499240 -0.0080604 4.0223936 -0.0651705 -0.1468501 -0.1098950 3.8544287 7 Br -0.9680338 0.6429583 -0.1778496 0.6804789 -1.5647616 0.0987341 -0.1407473 0.0479373 -0.6277308 8 Br -0.9680338 0.6429583 -0.1778496 0.6804789 -1.5647616 0.0987341 -0.1407473 0.0479373 -0.6277308 9 Br -0.6298653 -0.0955797 -0.1566391 -0.0745505 -0.6556763 -0.1759117 -0.2099518 -0.2139029 -1.8967663 10 Br -0.9680338 -0.6429583 -0.1778496 -0.6804789 -1.5647616 -0.0987341 -0.1407473 -0.0479373 -0.6277308 11 Br -0.6298653 0.0955797 -0.1566391 0.0745505 -0.6556763 0.1759117 -0.2099518 0.2139029 -1.8967663 12 Br -0.6298653 -0.0955797 -0.1566391 -0.0745505 -0.6556763 -0.1759117 -0.2099518 -0.2139029 -1.8967663 13 Br -0.9680338 -0.6429583 -0.1778496 -0.6804789 -1.5647616 -0.0987341 -0.1407473 -0.0479373 -0.6277308 14 Br -0.6298653 0.0955797 -0.1566391 0.0745505 -0.6556763 0.1759117 -0.2099518 0.2139029 -1.8967663 15 O -1.6709696 -0.7210945 0.3082188 -0.7127214 -1.1366402 0.1597689 0.3792200 0.2091577 -0.8146898 16 O -1.6709696 -0.7210945 0.3082188 -0.7127214 -1.1366402 0.1597689 0.3792200 0.2091577 -0.8146898 17 O -1.6709696 0.7210945 0.3082188 0.7127214 -1.1366402 -0.1597689 0.3792200 -0.2091577 -0.8146898 18 O -1.6709696 0.7210945 0.3082188 0.7127214 -1.1366402 -0.1597689 0.3792200 -0.2091577 -0.8146898 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (xyx) 0.00000005 (xyx) 0.00000005 (xxy) Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) --------------------------- 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 ... [ 8 5 5 ] 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: 0.49, Number of G-points: 287, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 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 0.616 ( 0.000 0.000 0.000) 0.000 0.762 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.862 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.978 ( 0.000 0.000 0.000) 0.000 1.042 ( 0.000 0.000 0.000) 0.000 1.243 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.293 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.313 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.622 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.985 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.593 ( 0.000 0.000 0.000) 0.000 4.902 ( 0.000 0.000 0.000) 0.000 4.927 ( 0.000 0.000 0.000) 0.000 5.112 ( 0.000 0.000 0.000) 0.000 5.183 ( 0.000 0.000 0.000) 0.000 5.187 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.395 ( 0.000 0.000 0.000) 0.000 5.453 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.538 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 6.836 ( 0.000 0.000 0.000) 0.000 6.977 ( 0.000 0.000 0.000) 0.000 7.092 ( 0.000 0.000 0.000) 0.000 24.753 ( 0.000 0.000 0.000) 0.000 24.760 ( 0.000 0.000 0.000) 0.000 27.418 ( 0.000 0.000 0.000) 0.000 27.553 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.175 ( 7.148 0.000 5.597) 9.078 0.187 ( 7.199 0.000 7.361) 10.296 0.389 ( 17.270 0.000 7.720) 18.916 0.626 ( 1.144 0.000 0.125) 1.151 0.771 ( 0.582 0.000 0.209) 0.618 0.827 ( 0.767 0.000 1.727) 1.889 0.866 ( -0.720 0.000 -0.638) 0.962 0.921 ( 1.268 0.000 -2.049) 2.410 1.005 ( 1.883 0.000 0.939) 2.104 1.061 ( 1.771 0.000 -0.504) 1.841 1.253 ( 0.747 0.000 0.775) 1.076 1.280 ( -1.921 0.000 0.782) 2.074 1.286 ( -0.610 0.000 0.020) 0.610 1.328 ( 0.571 0.000 0.686) 0.893 1.345 ( -1.223 0.000 -2.940) 3.185 1.379 ( -0.086 0.000 0.246) 0.261 1.452 ( -0.148 0.000 -5.932) 5.933 1.460 ( -0.420 0.000 -0.606) 0.737 1.569 ( -1.889 0.000 -2.547) 3.171 1.586 ( 2.570 0.000 0.422) 2.605 1.629 ( 0.814 0.000 0.041) 0.815 1.745 ( -0.662 0.000 1.824) 1.940 1.871 ( 0.861 0.000 1.840) 2.032 1.918 ( -3.048 0.000 -3.308) 4.498 1.957 ( -1.864 0.000 -1.894) 2.658 2.023 ( -1.613 0.000 3.039) 3.441 2.032 ( 0.856 0.000 1.810) 2.002 2.076 ( 1.750 0.000 4.598) 4.920 2.172 ( -0.454 0.000 -1.449) 1.519 2.229 ( -0.083 0.000 0.377) 0.386 2.306 ( 0.011 0.000 -5.510) 5.510 2.311 ( 0.153 0.000 -0.406) 0.434 2.676 ( -0.955 0.000 0.591) 1.124 2.709 ( -0.717 0.000 -1.467) 1.633 4.226 ( 1.430 0.000 0.557) 1.535 4.573 ( -1.416 0.000 -1.756) 2.256 4.893 ( -0.768 0.000 0.068) 0.771 4.925 ( -0.055 0.000 -0.443) 0.446 5.104 ( -0.672 0.000 -0.667) 0.947 5.178 ( -0.790 0.000 -1.893) 2.051 5.204 ( 1.483 0.000 1.760) 2.301 5.380 ( -3.624 0.000 9.388) 10.063 5.402 ( 0.603 0.000 -0.239) 0.649 5.441 ( -1.337 0.000 0.026) 1.337 5.464 ( -0.914 0.000 2.071) 2.264 5.535 ( -0.155 0.000 0.335) 0.369 6.854 ( 1.740 0.000 -0.053) 1.741 6.945 ( -4.456 0.000 13.795) 14.497 7.000 ( 0.564 0.000 -3.270) 3.318 7.078 ( -1.449 0.000 0.407) 1.505 24.760 ( 0.646 0.000 0.225) 0.684 24.774 ( 1.646 0.000 -1.076) 1.966 27.441 ( 2.149 0.000 0.229) 2.161 27.843 ( 3.546 0.000 -19.010) 19.338 ======================= Grid point 2 (3/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 6.282 0.000 4.507) 7.731 0.351 ( 5.758 0.000 5.694) 8.098 0.669 ( 3.056 0.000 0.650) 3.124 0.733 ( 11.838 0.000 6.019) 13.280 0.775 ( -0.692 0.000 0.427) 0.814 0.831 ( 0.582 0.000 -2.365) 2.436 0.857 ( 0.894 0.000 2.347) 2.511 0.938 ( 0.772 0.000 -1.971) 2.116 1.077 ( 4.729 0.000 0.730) 4.785 1.094 ( 1.784 0.000 -0.902) 1.999 1.195 ( -4.892 0.000 1.427) 5.096 1.259 ( -2.020 0.000 -0.974) 2.243 1.275 ( 0.830 0.000 0.831) 1.175 1.309 ( -1.864 0.000 -0.351) 1.897 1.363 ( 2.074 0.000 -0.692) 2.186 1.395 ( 0.350 0.000 -0.279) 0.447 1.423 ( -0.601 0.000 -1.577) 1.688 1.451 ( 0.226 0.000 -0.747) 0.781 1.535 ( 0.257 0.000 -0.559) 0.615 1.611 ( 0.613 0.000 -1.338) 1.472 1.662 ( 2.346 0.000 0.821) 2.486 1.738 ( -0.434 0.000 -1.306) 1.376 1.841 ( -2.821 0.000 -3.874) 4.792 1.889 ( -0.087 0.000 1.536) 1.538 1.925 ( -1.008 0.000 -0.604) 1.175 1.996 ( -1.740 0.000 0.093) 1.743 2.041 ( -0.642 0.000 1.147) 1.314 2.128 ( 0.719 0.000 2.580) 2.679 2.147 ( -0.687 0.000 -0.805) 1.058 2.229 ( -0.184 0.000 0.610) 0.637 2.275 ( -0.731 0.000 -2.518) 2.622 2.313 ( 0.297 0.000 -0.526) 0.604 2.656 ( -1.314 0.000 0.827) 1.552 2.680 ( -1.348 0.000 -1.407) 1.949 4.266 ( 2.084 0.000 0.827) 2.242 4.528 ( -1.843 0.000 -2.265) 2.920 4.880 ( -0.502 0.000 0.025) 0.503 4.921 ( -0.049 0.000 -0.649) 0.651 5.079 ( -1.444 0.000 -0.756) 1.630 5.144 ( -1.528 0.000 -1.934) 2.465 5.250 ( 2.019 0.000 2.087) 2.904 5.361 ( -1.520 0.000 3.250) 3.587 5.403 ( -2.254 0.000 -0.164) 2.260 5.414 ( 0.679 0.000 -0.450) 0.814 5.448 ( -1.860 0.000 2.474) 3.095 5.541 ( 0.399 0.000 0.721) 0.824 6.894 ( 2.121 0.000 -0.125) 2.124 6.927 ( -2.360 0.000 4.576) 5.149 6.994 ( -0.088 0.000 -0.733) 0.738 7.045 ( -2.057 0.000 0.519) 2.121 24.778 ( 1.040 0.000 0.350) 1.097 24.807 ( 2.223 0.000 -1.565) 2.718 27.495 ( 2.844 0.000 0.387) 2.870 27.804 ( -0.163 0.000 -7.496) 7.497 ======================= Grid point 3 (4/63) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 3.258 0.000 2.973) 4.411 0.466 ( 5.167 0.000 3.172) 6.063 0.736 ( -3.010 0.000 -1.280) 3.271 0.741 ( 3.359 0.000 0.677) 3.426 0.759 ( -1.283 0.000 -1.212) 1.765 0.887 ( 0.869 0.000 3.446) 3.554 0.915 ( -1.178 0.000 -2.681) 2.928 1.012 ( 7.462 0.000 2.118) 7.756 1.114 ( 0.637 0.000 -1.218) 1.374 1.148 ( 0.187 0.000 1.113) 1.129 1.188 ( 4.297 0.000 4.961) 6.564 1.205 ( -2.291 0.000 -1.949) 3.008 1.261 ( -2.608 0.000 0.328) 2.628 1.284 ( -0.007 0.000 -0.860) 0.860 1.368 ( -0.402 0.000 -1.316) 1.377 1.393 ( 0.353 0.000 -1.704) 1.741 1.441 ( 1.981 0.000 1.535) 2.506 1.452 ( 0.557 0.000 -1.047) 1.186 1.579 ( 2.582 0.000 2.651) 3.701 1.611 ( 0.320 0.000 -1.293) 1.332 1.702 ( -2.229 0.000 -3.717) 4.334 1.716 ( 1.788 0.000 1.973) 2.662 1.771 ( -1.748 0.000 -4.535) 4.860 1.887 ( -0.592 0.000 0.744) 0.951 1.893 ( -1.618 0.000 -1.296) 2.073 1.984 ( 0.163 0.000 2.855) 2.860 2.025 ( -1.194 0.000 0.562) 1.319 2.086 ( -2.313 0.000 -3.081) 3.852 2.183 ( 1.296 0.000 3.473) 3.707 2.227 ( -0.339 0.000 0.376) 0.506 2.253 ( -0.422 0.000 -2.019) 2.063 2.317 ( 0.310 0.000 -0.262) 0.406 2.638 ( -0.898 0.000 0.570) 1.064 2.648 ( -1.094 0.000 -1.030) 1.503 4.307 ( 1.544 0.000 0.628) 1.667 4.486 ( -1.234 0.000 -1.507) 1.948 4.877 ( 0.201 0.000 -0.014) 0.202 4.917 ( 0.029 0.000 -0.467) 0.468 5.044 ( -1.506 0.000 -0.472) 1.578 5.105 ( -1.345 0.000 -1.252) 1.837 5.295 ( 1.430 0.000 1.314) 1.942 5.360 ( 0.256 0.000 0.916) 0.951 5.363 ( -1.525 0.000 -0.170) 1.535 5.411 ( -1.428 0.000 0.182) 1.440 5.430 ( -0.364 0.000 1.252) 1.304 5.553 ( 0.330 0.000 0.584) 0.670 6.906 ( -1.266 0.000 1.591) 2.033 6.927 ( 1.178 0.000 -0.175) 1.191 6.990 ( -0.072 0.000 -0.201) 0.214 7.012 ( -1.336 0.000 0.378) 1.388 24.799 ( 0.818 0.000 0.275) 0.863 24.837 ( 1.500 0.000 -1.136) 1.882 27.545 ( 1.876 0.000 0.311) 1.902 27.766 ( -0.694 0.000 -2.919) 3.000 ======================= Grid point 4 (5/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.000 0.000 -0.000) 0.000 0.544 ( 0.000 0.000 -0.000) 0.000 0.682 ( 0.000 0.000 0.000) 0.000 0.744 ( 0.000 0.000 0.000) 0.000 0.779 ( 0.000 0.000 0.000) 0.000 0.888 ( 0.000 0.000 -0.000) 0.000 0.915 ( 0.000 0.000 -0.000) 0.000 1.081 ( -0.000 0.000 0.000) 0.000 1.107 ( 0.000 0.000 0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 -0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 -0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 -0.000) 0.000 1.624 ( -0.000 0.000 -0.000) 0.000 1.645 ( 0.000 0.000 -0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.758 ( -0.000 0.000 -0.000) 0.000 1.871 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 -0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.018 ( -0.000 0.000 -0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 -0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.633 ( 0.000 0.000 -0.000) 0.000 4.325 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 4.881 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 5.026 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.314 ( 0.000 0.000 0.000) 0.000 5.347 ( 0.000 0.000 -0.000) 0.000 5.378 ( -0.000 0.000 0.000) 0.000 5.382 ( 0.000 0.000 0.000) 0.000 5.432 ( 0.000 0.000 -0.000) 0.000 5.558 ( 0.000 0.000 -0.000) 0.000 6.898 ( 0.000 0.000 0.000) 0.000 6.937 ( 0.000 0.000 0.000) 0.000 6.989 ( 0.000 0.000 0.000) 0.000 7.000 ( 0.000 0.000 -0.000) 0.000 24.809 ( 0.000 0.000 -0.000) 0.000 24.849 ( 0.000 0.000 0.000) 0.000 27.565 ( 0.000 0.000 0.000) 0.000 27.751 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/63) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.158 ( 0.000 7.992 0.000) 7.992 0.197 ( 0.000 9.717 0.000) 9.717 0.245 ( 0.000 11.977 0.000) 11.977 0.627 ( 0.000 -5.501 0.000) 5.501 0.741 ( 0.000 -5.921 0.000) 5.921 0.766 ( 0.000 -0.102 0.000) 0.102 0.873 ( 0.000 0.488 0.000) 0.488 0.930 ( 0.000 -4.164 0.000) 4.164 0.971 ( 0.000 3.237 0.000) 3.237 1.048 ( 0.000 0.465 0.000) 0.465 1.236 ( 0.000 -0.413 0.000) 0.413 1.268 ( 0.000 -0.789 0.000) 0.789 1.278 ( 0.000 -1.675 0.000) 1.675 1.311 ( 0.000 -0.961 0.000) 0.961 1.339 ( 0.000 2.360 0.000) 2.360 1.392 ( 0.000 0.390 0.000) 0.390 1.501 ( 0.000 -1.192 0.000) 1.192 1.504 ( 0.000 -0.704 0.000) 0.704 1.596 ( 0.000 1.046 0.000) 1.046 1.601 ( 0.000 1.067 0.000) 1.067 1.703 ( 0.000 -0.354 0.000) 0.354 1.716 ( 0.000 2.175 0.000) 2.175 1.849 ( 0.000 1.756 0.000) 1.756 1.900 ( 0.000 -1.634 0.000) 1.634 1.934 ( 0.000 -3.526 0.000) 3.526 1.945 ( 0.000 -2.565 0.000) 2.565 2.062 ( 0.000 3.131 0.000) 3.131 2.066 ( 0.000 1.253 0.000) 1.253 2.155 ( 0.000 -1.297 0.000) 1.297 2.206 ( 0.000 1.908 0.000) 1.908 2.312 ( 0.000 -0.022 0.000) 0.022 2.334 ( 0.000 -2.147 0.000) 2.147 2.663 ( 0.000 0.284 0.000) 0.284 2.696 ( 0.000 -0.490 0.000) 0.490 4.237 ( 0.000 2.672 0.000) 2.672 4.543 ( 0.000 -4.568 0.000) 4.568 4.895 ( 0.000 -0.444 0.000) 0.444 4.918 ( 0.000 -0.757 0.000) 0.757 5.146 ( 0.000 0.452 0.000) 0.452 5.193 ( 0.000 -0.659 0.000) 0.659 5.216 ( 0.000 2.479 0.000) 2.479 5.388 ( 0.000 -1.493 0.000) 1.493 5.417 ( 0.000 0.739 0.000) 0.739 5.454 ( 0.000 0.097 0.000) 0.097 5.470 ( 0.000 0.366 0.000) 0.366 5.530 ( 0.000 -0.822 0.000) 0.822 6.837 ( 0.000 1.769 0.000) 1.769 6.988 ( 0.000 -1.707 0.000) 1.707 7.004 ( 0.000 2.538 0.000) 2.538 7.206 ( 0.000 -2.050 0.000) 2.050 24.755 ( 0.000 0.195 0.000) 0.195 24.761 ( 0.000 0.067 0.000) 0.067 27.555 ( 0.000 0.190 0.000) 0.190 27.584 ( 0.000 -0.488 0.000) 0.488 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.12 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.194 ( 5.052 4.499 6.420) 9.326 0.272 ( 5.625 6.471 3.559) 9.284 0.461 ( 12.549 5.419 6.930) 15.325 0.620 ( 0.508 -3.061 0.975) 3.252 0.731 ( 0.316 -4.528 0.734) 4.598 0.817 ( 2.405 -0.991 1.588) 3.047 0.848 ( -1.826 0.351 -3.925) 4.343 0.949 ( 2.831 0.831 -2.241) 3.705 0.992 ( 1.396 0.265 3.670) 3.936 1.064 ( 1.316 0.187 -0.707) 1.505 1.224 ( -1.299 -2.211 -0.162) 2.570 1.247 ( -0.983 -1.229 0.733) 1.736 1.290 ( 1.377 -1.253 -0.064) 1.862 1.309 ( -0.400 0.133 0.235) 0.482 1.363 ( 1.627 1.083 0.744) 2.092 1.387 ( -0.243 1.106 -1.440) 1.832 1.462 ( -0.746 0.963 -3.596) 3.797 1.521 ( -1.216 0.708 0.791) 1.615 1.530 ( -2.503 -0.054 -1.346) 2.843 1.580 ( -0.768 -0.028 -2.327) 2.451 1.696 ( 0.886 2.536 0.367) 2.711 1.744 ( -0.943 -0.110 1.112) 1.462 1.855 ( -0.398 -1.080 0.845) 1.427 1.885 ( -0.031 -0.247 -2.403) 2.416 1.958 ( 1.358 -1.920 -0.376) 2.382 1.999 ( 0.542 -1.126 2.086) 2.432 2.030 ( 0.796 -0.259 -0.231) 0.868 2.105 ( 0.842 1.623 3.594) 4.033 2.159 ( 0.512 -1.979 -0.281) 2.064 2.176 ( -1.868 -0.203 -2.692) 3.283 2.279 ( -1.129 0.059 -0.646) 1.302 2.345 ( -0.174 -0.461 -0.099) 0.503 2.666 ( -0.341 -0.357 0.193) 0.530 2.694 ( -0.379 -0.774 -0.037) 0.863 4.251 ( 1.323 2.547 0.373) 2.894 4.550 ( -0.158 -3.668 -1.250) 3.878 4.889 ( -0.614 -0.317 0.101) 0.698 4.915 ( -0.242 -0.764 0.066) 0.804 5.133 ( -0.979 0.959 -1.953) 2.386 5.176 ( 0.073 -0.585 -2.158) 2.237 5.199 ( -1.134 2.050 1.750) 2.925 5.369 ( -2.551 -1.262 3.422) 4.451 5.413 ( 0.270 1.255 0.493) 1.375 5.446 ( -1.082 0.332 0.197) 1.149 5.458 ( -0.867 -0.154 0.368) 0.955 5.540 ( -0.108 -0.665 1.630) 1.763 6.854 ( 1.675 1.056 -0.613) 2.073 6.979 ( -1.849 -0.513 4.064) 4.494 6.995 ( -0.255 1.929 -1.948) 2.754 7.135 ( -4.898 1.790 2.508) 5.787 24.768 ( 1.021 0.483 -0.202) 1.147 24.777 ( 1.780 0.235 -0.796) 1.964 27.487 ( -0.152 3.193 0.409) 3.223 27.719 ( 6.066 -6.945 -7.526) 11.903 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( 4.813 2.218 7.055) 8.824 0.413 ( 6.226 4.362 3.177) 8.239 0.648 ( 2.963 -2.861 2.633) 4.888 0.711 ( 4.555 -3.459 2.040) 6.073 0.779 ( -1.544 1.599 -3.066) 3.787 0.798 ( 7.238 -0.346 1.781) 7.462 0.857 ( 0.748 -0.604 2.599) 2.771 0.989 ( 1.733 3.348 -1.151) 3.942 1.063 ( 3.701 -1.142 1.953) 4.338 1.079 ( 0.718 -1.234 -0.734) 1.606 1.174 ( -1.778 -0.620 -0.621) 1.983 1.263 ( -0.053 -0.192 1.446) 1.459 1.297 ( -0.806 1.689 -0.291) 1.895 1.327 ( 1.463 -1.096 0.770) 1.984 1.362 ( -0.450 1.052 -3.704) 3.876 1.382 ( -0.351 -0.110 0.969) 1.036 1.447 ( 0.599 2.440 0.079) 2.513 1.465 ( -1.717 0.384 -1.508) 2.317 1.526 ( -0.019 -0.574 -0.384) 0.691 1.572 ( 0.962 -1.906 0.232) 2.147 1.710 ( 0.694 1.208 -0.381) 1.445 1.726 ( -0.426 -1.403 -1.637) 2.198 1.818 ( -1.998 0.641 -1.827) 2.782 1.905 ( 0.953 1.691 0.593) 2.030 1.933 ( -1.492 0.238 -2.584) 2.993 2.006 ( -0.617 -0.726 2.003) 2.218 2.045 ( -1.134 1.116 0.094) 1.594 2.119 ( -1.125 -2.755 -0.927) 3.117 2.147 ( 0.649 1.423 2.694) 3.115 2.174 ( 1.100 -3.736 -0.554) 3.934 2.262 ( -0.592 0.282 -0.485) 0.815 2.333 ( -0.569 0.175 -0.523) 0.792 2.652 ( -1.046 -0.193 0.359) 1.122 2.676 ( -1.218 -0.411 -0.508) 1.383 4.287 ( 1.862 2.149 0.770) 2.946 4.517 ( -1.737 -1.787 -2.179) 3.311 4.878 ( -0.330 -0.033 0.015) 0.332 4.911 ( -0.103 -0.802 -0.339) 0.877 5.098 ( -1.125 1.237 -2.457) 2.972 5.162 ( -1.422 1.744 -0.360) 2.279 5.212 ( 1.527 -2.390 1.810) 3.365 5.339 ( -1.959 -1.544 2.218) 3.338 5.414 ( -1.797 0.714 -0.242) 1.948 5.425 ( 0.599 1.135 -0.097) 1.287 5.446 ( -1.051 -0.331 1.262) 1.675 5.543 ( -0.318 -0.481 1.669) 1.766 6.887 ( 1.770 0.263 -0.573) 1.879 6.962 ( -2.082 1.498 4.089) 4.826 6.982 ( 0.337 0.055 -2.766) 2.787 7.069 ( -3.332 1.345 2.097) 4.160 24.790 ( 1.216 0.928 -0.041) 1.531 24.812 ( 2.150 0.403 -1.286) 2.537 27.518 ( 2.373 2.126 0.270) 3.197 27.747 ( 1.168 -4.629 -4.971) 6.892 ======================= Grid point 12 (9/63) ======================= q-point: ( 0.38 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 2.727 -0.061 5.150) 5.828 0.522 ( 3.352 3.723 0.367) 5.023 0.679 ( -1.146 -4.320 -0.695) 4.523 0.753 ( 1.276 0.120 -0.435) 1.354 0.766 ( 2.362 2.096 -0.772) 3.251 0.870 ( 1.064 -1.337 3.956) 4.309 0.967 ( 2.032 1.955 0.423) 2.851 1.011 ( 3.105 1.038 0.173) 3.279 1.080 ( 0.205 -2.359 0.591) 2.441 1.145 ( 2.291 -2.134 1.045) 3.301 1.161 ( 0.229 0.816 -0.295) 0.898 1.238 ( -1.664 1.611 0.795) 2.449 1.288 ( -0.697 0.557 -0.900) 1.267 1.311 ( -0.691 2.117 -1.587) 2.735 1.353 ( -0.224 -0.924 -0.673) 1.165 1.397 ( 1.551 0.935 -0.438) 1.863 1.433 ( -0.650 -1.838 -0.260) 1.967 1.473 ( 1.600 2.900 1.596) 3.676 1.554 ( 1.882 -1.492 1.240) 2.703 1.599 ( 1.263 -0.678 1.018) 1.758 1.685 ( -1.872 -1.259 -4.047) 4.633 1.740 ( 1.529 -1.209 -1.212) 2.295 1.773 ( -1.344 2.792 -0.843) 3.212 1.892 ( -1.444 0.090 -0.863) 1.684 1.911 ( -0.634 1.933 0.688) 2.148 1.996 ( -2.266 -1.419 -1.161) 2.915 2.014 ( 0.486 1.424 1.475) 2.107 2.090 ( -1.597 -0.400 -0.743) 1.806 2.183 ( 0.931 0.095 2.734) 2.890 2.193 ( 1.044 -3.020 -0.421) 3.223 2.246 ( -0.675 0.176 -0.813) 1.071 2.323 ( -0.229 -0.009 -0.374) 0.438 2.635 ( -0.685 -0.094 0.167) 0.711 2.648 ( -1.197 -0.068 -0.392) 1.261 4.323 ( 1.282 1.577 0.592) 2.117 4.475 ( -1.297 -1.234 -1.455) 2.307 4.878 ( 0.220 0.084 -0.026) 0.236 4.907 ( -0.102 -0.810 -0.382) 0.901 5.070 ( -0.487 2.059 -1.696) 2.712 5.127 ( -1.831 2.173 0.103) 2.843 5.255 ( 1.596 -3.299 1.139) 3.837 5.317 ( -1.067 -2.436 0.883) 2.802 5.387 ( -0.509 1.077 -0.302) 1.229 5.421 ( -1.313 0.407 0.357) 1.420 5.439 ( 0.057 0.876 0.706) 1.127 5.546 ( -0.106 -0.852 0.949) 1.280 6.907 ( 0.364 0.386 -0.072) 0.535 6.948 ( -0.754 1.235 1.292) 1.939 6.981 ( 0.735 -0.202 -1.310) 1.516 7.024 ( -2.213 0.681 1.330) 2.670 24.812 ( 0.896 1.068 0.073) 1.396 24.841 ( 1.371 0.326 -0.979) 1.716 27.562 ( 1.760 1.662 0.217) 2.430 27.736 ( -0.042 -2.699 -2.201) 3.483 ======================= Grid point 13 (10/63) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 0.000 -2.970 0.000) 2.970 0.547 ( 0.000 3.763 -0.000) 3.763 0.656 ( 0.000 -2.856 -0.000) 2.856 0.771 ( -0.000 3.398 0.000) 3.398 0.791 ( 0.000 0.158 0.000) 0.158 0.911 ( 0.000 0.625 -0.000) 0.625 0.958 ( 0.000 4.799 -0.000) 4.799 1.059 ( 0.000 -1.954 0.000) 1.954 1.079 ( 0.000 -2.075 0.000) 2.075 1.142 ( 0.000 -1.595 0.000) 1.595 1.178 ( -0.000 -0.103 -0.000) 0.103 1.230 ( 0.000 -0.607 0.000) 0.607 1.270 ( 0.000 0.125 0.000) 0.125 1.308 ( 0.000 1.036 0.000) 1.036 1.349 ( 0.000 -0.103 -0.000) 0.103 1.416 ( 0.000 2.437 0.000) 2.437 1.430 ( 0.000 -2.562 0.000) 2.562 1.511 ( 0.000 3.157 0.000) 3.157 1.577 ( 0.000 -1.660 -0.000) 1.660 1.622 ( 0.000 -0.286 -0.000) 0.286 1.632 ( -0.000 -1.080 0.000) 1.080 1.733 ( 0.000 0.176 0.000) 0.176 1.775 ( 0.000 1.990 -0.000) 1.990 1.878 ( 0.000 0.413 0.000) 0.413 1.902 ( 0.000 0.980 -0.000) 0.980 1.965 ( 0.000 -1.914 -0.000) 1.914 2.038 ( -0.000 1.984 -0.000) 1.984 2.057 ( 0.000 0.260 0.000) 0.260 2.196 ( 0.000 -1.404 0.000) 1.404 2.212 ( 0.000 -2.339 -0.000) 2.339 2.231 ( 0.000 1.011 0.000) 1.011 2.320 ( 0.000 -0.195 -0.000) 0.195 2.632 ( -0.281 -0.058 -0.039) 0.289 2.632 ( 0.281 0.021 0.039) 0.284 4.338 ( 0.000 1.266 0.000) 1.266 4.458 ( 0.000 -1.133 0.000) 1.133 4.881 ( 0.000 0.049 0.000) 0.049 4.904 ( 0.000 -0.894 -0.000) 0.894 5.062 ( 0.000 3.143 0.000) 3.143 5.105 ( 0.000 1.721 -0.000) 1.721 5.275 ( 0.000 -2.797 0.000) 2.797 5.308 ( -0.000 -3.209 -0.000) 3.209 5.391 ( -0.000 0.505 0.000) 0.505 5.399 ( 0.000 1.097 -0.000) 1.097 5.442 ( 0.000 0.989 -0.000) 0.989 5.548 ( 0.000 -1.041 0.000) 1.041 6.908 ( -0.000 0.907 0.000) 0.907 6.944 ( 0.000 0.508 0.000) 0.508 6.992 ( 0.000 0.362 -0.000) 0.362 6.999 ( -0.000 -0.017 0.000) 0.017 24.821 ( 0.000 1.095 0.000) 1.095 24.852 ( 0.000 0.246 -0.000) 0.246 27.581 ( 0.000 1.537 0.000) 1.537 27.729 ( -0.000 -2.021 -0.000) 2.021 ======================= Grid point 18 (11/63) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( 0.000 8.224 0.000) 8.224 0.390 ( 0.000 9.129 0.000) 9.129 0.459 ( 0.000 4.273 0.000) 4.273 0.497 ( 0.000 -4.226 0.000) 4.226 0.610 ( 0.000 -4.882 0.000) 4.882 0.704 ( 0.000 -6.933 0.000) 6.933 0.868 ( 0.000 -0.706 0.000) 0.706 0.873 ( 0.000 -0.406 0.000) 0.406 1.029 ( 0.000 2.263 0.000) 2.263 1.054 ( 0.000 -0.189 0.000) 0.189 1.236 ( 0.000 0.639 0.000) 0.639 1.254 ( 0.000 -0.702 0.000) 0.702 1.256 ( 0.000 -0.294 0.000) 0.294 1.273 ( 0.000 -2.292 0.000) 2.292 1.384 ( 0.000 1.609 0.000) 1.609 1.398 ( 0.000 0.056 0.000) 0.056 1.483 ( 0.000 -0.350 0.000) 0.350 1.487 ( 0.000 -0.565 0.000) 0.565 1.620 ( 0.000 1.120 0.000) 1.120 1.629 ( 0.000 0.667 0.000) 0.667 1.703 ( 0.000 1.086 0.000) 1.086 1.740 ( 0.000 -1.023 0.000) 1.023 1.852 ( 0.000 -0.215 0.000) 0.215 1.882 ( 0.000 0.583 0.000) 0.583 1.892 ( 0.000 -1.847 0.000) 1.847 1.906 ( 0.000 -0.740 0.000) 0.740 2.087 ( 0.000 1.048 0.000) 1.048 2.109 ( 0.000 -0.500 0.000) 0.500 2.150 ( 0.000 2.926 0.000) 2.926 2.216 ( 0.000 -1.979 0.000) 1.979 2.298 ( 0.000 -0.395 0.000) 0.395 2.306 ( 0.000 -0.527 0.000) 0.527 2.671 ( 0.000 0.539 0.000) 0.539 2.684 ( 0.000 -0.658 0.000) 0.658 4.315 ( 0.000 4.953 0.000) 4.953 4.430 ( 0.000 -6.073 0.000) 6.073 4.891 ( 0.000 0.151 0.000) 0.151 4.901 ( 0.000 -0.774 0.000) 0.774 5.158 ( 0.000 0.766 0.000) 0.766 5.176 ( 0.000 -0.907 0.000) 0.907 5.276 ( 0.000 3.256 0.000) 3.256 5.340 ( 0.000 -2.934 0.000) 2.934 5.440 ( 0.000 1.137 0.000) 1.137 5.454 ( 0.000 -0.249 0.000) 0.249 5.481 ( 0.000 0.884 0.000) 0.884 5.506 ( 0.000 -1.404 0.000) 1.404 6.885 ( 0.000 2.753 0.000) 2.753 6.942 ( 0.000 -2.728 0.000) 2.728 7.071 ( 0.000 3.839 0.000) 3.839 7.148 ( 0.000 -3.531 0.000) 3.531 24.759 ( 0.000 0.193 0.000) 0.193 24.761 ( 0.000 -0.030 0.000) 0.030 27.561 ( 0.000 0.438 0.000) 0.438 27.572 ( 0.000 -0.623 0.000) 0.623 ======================= Grid point 19 (12/63) ======================= q-point: ( 0.12 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 2.374 8.485 2.747) 9.229 0.417 ( 2.795 7.202 1.819) 7.937 0.505 ( 1.574 -7.401 1.400) 7.695 0.531 ( 2.886 -1.728 3.397) 4.780 0.667 ( 5.547 1.502 3.386) 6.670 0.755 ( 2.319 -4.599 4.564) 6.882 0.881 ( 1.944 2.002 -3.153) 4.210 0.925 ( 4.153 -2.157 -0.616) 4.720 1.030 ( 0.196 2.341 0.394) 2.382 1.063 ( 0.611 -0.662 -0.819) 1.218 1.200 ( -1.911 -0.166 -0.725) 2.051 1.216 ( -1.280 -1.615 -0.641) 2.158 1.276 ( 1.144 0.083 0.136) 1.155 1.290 ( 0.914 -1.178 1.329) 1.997 1.403 ( 0.995 2.017 1.876) 2.929 1.419 ( 1.356 1.578 -0.793) 2.227 1.461 ( -0.938 -0.872 -1.187) 1.747 1.483 ( -0.261 -1.716 -0.824) 1.921 1.580 ( -4.336 2.593 -0.686) 5.099 1.598 ( -1.805 1.133 -1.365) 2.530 1.688 ( -0.155 -1.045 -0.392) 1.127 1.714 ( -1.789 -3.215 -1.832) 4.110 1.884 ( 2.195 3.200 1.499) 4.160 1.899 ( 2.201 1.245 -1.419) 2.899 1.929 ( 1.801 -0.963 1.509) 2.539 1.954 ( 2.780 -2.785 2.825) 4.844 2.046 ( -2.107 1.666 -3.775) 4.633 2.093 ( -1.238 -2.575 -2.805) 4.003 2.157 ( -0.285 1.707 2.673) 3.184 2.183 ( -2.501 -0.413 0.627) 2.611 2.290 ( -0.379 1.057 0.096) 1.127 2.319 ( 0.195 -1.636 0.567) 1.743 2.668 ( -0.480 0.396 0.127) 0.636 2.679 ( -0.537 -0.698 0.237) 0.912 4.327 ( 1.037 4.931 0.401) 5.055 4.442 ( 0.819 -6.092 0.070) 6.148 4.887 ( -0.378 0.249 0.093) 0.462 4.898 ( -0.316 -0.780 0.219) 0.869 5.144 ( -0.487 0.579 -2.915) 3.012 5.159 ( -0.361 -0.896 -3.259) 3.400 5.266 ( -1.533 3.562 2.239) 4.478 5.330 ( -1.565 -2.580 1.869) 3.550 5.442 ( -0.157 0.957 0.314) 1.020 5.449 ( -0.531 -0.070 0.275) 0.602 5.467 ( -1.153 1.425 0.394) 1.875 5.508 ( -0.148 -2.137 1.285) 2.498 6.891 ( 1.052 2.371 -1.538) 3.015 6.941 ( 0.416 -2.400 -1.665) 2.951 7.059 ( -1.780 3.515 2.220) 4.523 7.123 ( -2.928 -2.364 2.346) 4.435 24.776 ( 1.591 0.308 -0.432) 1.677 24.780 ( 1.856 -0.021 -0.501) 1.923 27.549 ( 0.458 2.991 -0.175) 3.031 27.615 ( 2.911 -3.826 -1.986) 5.202 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 3.198 6.137 4.709) 8.370 0.510 ( 4.482 4.505 2.931) 6.998 0.557 ( 2.911 -5.011 2.173) 6.189 0.621 ( 4.503 -5.125 3.199) 7.535 0.783 ( 2.572 1.150 0.101) 2.819 0.820 ( 2.694 -2.067 3.531) 4.899 0.888 ( 1.406 5.516 -1.028) 5.784 0.992 ( 1.988 -3.791 0.111) 4.282 1.054 ( 1.690 0.458 -0.581) 1.845 1.061 ( 1.100 -0.452 -1.237) 1.716 1.189 ( 1.068 1.997 0.453) 2.310 1.238 ( 1.800 -2.370 1.851) 3.505 1.302 ( 1.666 0.009 -0.650) 1.789 1.314 ( 0.891 -0.579 0.479) 1.165 1.379 ( -3.394 2.372 -1.827) 4.526 1.432 ( 0.469 1.875 0.688) 2.052 1.440 ( -2.883 -1.160 -0.790) 3.206 1.491 ( 1.907 -1.054 0.501) 2.236 1.521 ( -0.538 1.883 0.209) 1.969 1.556 ( -0.752 -0.260 -0.083) 0.800 1.683 ( 0.062 -1.810 -1.133) 2.136 1.687 ( -0.053 -1.886 -2.130) 2.846 1.893 ( -0.919 4.835 -0.527) 4.949 1.940 ( -1.469 0.378 -0.024) 1.517 1.954 ( 0.806 2.465 -0.387) 2.622 1.982 ( 0.994 -0.948 0.339) 1.415 2.022 ( -1.381 -2.972 -2.914) 4.386 2.048 ( 1.140 -3.631 -0.092) 3.807 2.152 ( -1.170 0.961 1.112) 1.878 2.166 ( -0.188 0.077 2.387) 2.396 2.281 ( -0.509 1.588 -0.143) 1.673 2.317 ( -0.406 -1.579 -0.044) 1.631 2.654 ( -0.965 0.344 0.202) 1.044 2.664 ( -1.059 -0.648 0.131) 1.249 4.352 ( 1.064 4.206 0.495) 4.367 4.447 ( -0.278 -4.698 -0.620) 4.747 4.882 ( -0.146 0.392 -0.005) 0.419 4.894 ( -0.159 -0.788 0.009) 0.804 5.119 ( 0.025 1.076 -3.537) 3.697 5.148 ( 1.026 -1.838 -2.589) 3.337 5.241 ( -2.395 3.455 2.805) 5.054 5.302 ( -2.310 -2.329 2.102) 3.896 5.425 ( -1.199 0.491 -0.269) 1.323 5.435 ( -0.923 -0.510 0.114) 1.061 5.463 ( 0.105 2.336 1.051) 2.563 5.513 ( -0.272 -2.321 1.686) 2.881 6.907 ( 1.368 1.556 -1.649) 2.648 6.942 ( 0.612 -1.730 -1.712) 2.510 7.030 ( -2.282 2.784 2.276) 4.259 7.073 ( -3.313 -1.130 2.547) 4.329 24.808 ( 1.739 0.732 -0.518) 1.956 24.816 ( 2.037 -0.063 -0.838) 2.204 27.574 ( 1.940 3.337 -0.316) 3.872 27.652 ( 1.911 -4.369 -1.859) 5.118 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.38 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 0.344 3.691 2.387) 4.409 0.566 ( 0.316 -3.430 0.178) 3.449 0.631 ( 2.690 3.569 1.128) 4.609 0.719 ( 3.295 -3.651 1.350) 5.100 0.834 ( 2.412 3.301 0.294) 4.099 0.858 ( 3.430 0.155 2.548) 4.276 0.968 ( 3.881 0.350 2.634) 4.704 1.013 ( 0.481 -2.816 1.852) 3.404 1.064 ( 0.172 1.204 -1.912) 2.266 1.096 ( 1.489 -2.172 -0.926) 2.791 1.201 ( -1.134 2.753 -0.559) 3.029 1.247 ( -1.701 -1.145 0.127) 2.054 1.298 ( -1.475 0.349 -2.559) 2.974 1.307 ( -1.800 -0.672 -1.363) 2.355 1.347 ( 1.099 0.403 0.757) 1.394 1.379 ( -0.903 -2.432 0.573) 2.657 1.464 ( 1.956 4.114 0.440) 4.577 1.527 ( 1.864 -1.319 0.311) 2.305 1.543 ( 1.721 2.559 1.741) 3.541 1.581 ( 1.740 -1.083 2.245) 3.039 1.662 ( -0.940 -0.311 -3.267) 3.414 1.692 ( 0.762 -2.709 -0.661) 2.891 1.857 ( -1.393 4.831 -1.393) 5.217 1.903 ( -1.767 1.172 -0.047) 2.121 1.921 ( -2.287 -1.293 -1.312) 2.937 1.963 ( -2.152 -3.461 -0.389) 4.094 2.033 ( 2.644 2.468 0.038) 3.617 2.090 ( 1.166 -1.086 0.705) 1.743 2.141 ( -0.153 -0.351 0.093) 0.394 2.170 ( -0.609 -1.553 1.480) 2.230 2.271 ( -0.322 2.008 -0.233) 2.047 2.308 ( -0.259 -1.400 -0.200) 1.438 2.637 ( -0.738 0.215 0.090) 0.774 2.643 ( -1.018 -0.374 0.045) 1.086 4.369 ( 0.481 2.908 0.255) 2.959 4.432 ( -0.643 -2.933 -0.656) 3.074 4.882 ( 0.123 0.315 -0.114) 0.357 4.891 ( -0.083 -0.658 -0.223) 0.700 5.116 ( 1.353 2.442 -2.594) 3.811 5.163 ( 0.850 -1.150 -1.206) 1.870 5.210 ( -1.540 1.370 2.083) 2.930 5.265 ( -2.346 -2.806 1.607) 3.994 5.405 ( -0.583 0.747 -0.198) 0.968 5.419 ( -0.897 -0.540 0.285) 1.085 5.470 ( 0.142 2.098 0.568) 2.178 5.515 ( -0.198 -2.113 0.995) 2.344 6.923 ( 0.880 1.081 -0.996) 1.714 6.945 ( 0.332 -1.005 -0.744) 1.294 7.003 ( -1.138 1.670 0.912) 2.217 7.027 ( -2.357 -0.528 1.595) 2.895 24.834 ( 1.072 0.932 -0.297) 1.451 24.845 ( 1.195 -0.112 -0.646) 1.363 27.608 ( 1.464 2.789 -0.154) 3.154 27.672 ( 0.919 -3.335 -0.974) 3.593 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 0.000 2.587 0.000) 2.587 0.562 ( 0.000 -3.949 -0.000) 3.949 0.658 ( 0.000 4.725 -0.000) 4.725 0.751 ( 0.000 -3.820 0.000) 3.820 0.866 ( 0.000 5.287 0.000) 5.287 0.938 ( 0.000 0.004 0.000) 0.004 1.018 ( 0.000 -0.734 0.000) 0.734 1.041 ( -0.001 -1.647 -0.002) 1.647 1.041 ( 0.001 2.928 0.002) 2.928 1.096 ( -0.000 -2.754 -0.000) 2.754 1.176 ( 0.000 0.498 0.000) 0.498 1.205 ( 0.000 -1.830 0.000) 1.830 1.274 ( 0.000 0.374 0.000) 0.374 1.290 ( 0.000 -1.249 -0.000) 1.249 1.359 ( 0.000 0.506 0.000) 0.506 1.380 ( 0.000 -1.800 -0.000) 1.800 1.490 ( 0.000 3.970 0.000) 3.970 1.550 ( 0.000 -1.767 -0.000) 1.767 1.596 ( 0.000 3.581 0.000) 3.581 1.610 ( -0.000 -0.746 -0.000) 0.746 1.617 ( 0.000 1.051 0.000) 1.051 1.697 ( 0.000 -3.622 0.000) 3.622 1.841 ( 0.000 3.944 0.000) 3.944 1.885 ( -0.000 -1.355 -0.000) 1.355 1.886 ( 0.000 0.745 0.000) 0.745 1.940 ( 0.000 -2.817 0.000) 2.817 2.070 ( 0.000 2.329 -0.000) 2.329 2.089 ( 0.000 2.353 0.000) 2.353 2.153 ( -0.000 -2.976 0.000) 2.976 2.158 ( 0.000 -2.222 -0.000) 2.222 2.268 ( 0.000 2.214 0.000) 2.214 2.305 ( 0.000 -1.323 -0.000) 1.323 2.630 ( 0.000 -0.005 0.000) 0.005 2.631 ( 0.000 -0.093 0.000) 0.093 4.374 ( 0.000 2.270 0.000) 2.270 4.423 ( 0.000 -2.269 0.000) 2.269 4.883 ( 0.000 0.142 0.000) 0.142 4.889 ( 0.000 -0.516 -0.000) 0.516 5.136 ( -0.000 3.678 0.000) 3.678 5.149 ( 0.000 2.243 -0.000) 2.243 5.219 ( 0.000 -2.413 -0.000) 2.413 5.234 ( -0.000 -3.689 0.000) 3.689 5.401 ( 0.000 0.480 0.000) 0.480 5.408 ( -0.000 -0.122 0.000) 0.122 5.473 ( 0.000 2.003 -0.000) 2.003 5.516 ( 0.000 -2.032 0.000) 2.032 6.929 ( 0.000 1.072 -0.000) 1.072 6.946 ( -0.000 -0.460 0.000) 0.460 7.000 ( 0.000 0.305 -0.000) 0.305 7.002 ( -0.000 0.151 0.000) 0.151 24.844 ( 0.000 0.937 0.000) 0.937 24.855 ( 0.000 -0.120 -0.000) 0.120 27.623 ( 0.000 2.506 0.000) 2.506 27.678 ( -0.000 -2.781 -0.000) 2.781 ======================= Grid point 45 (16/63) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.181 ( 1.939 0.000 8.419) 8.640 0.231 ( 2.067 0.000 10.708) 10.906 0.476 ( 2.287 0.000 21.119) 21.242 0.595 ( 0.394 0.000 -2.351) 2.384 0.770 ( -0.789 0.000 0.913) 1.206 0.839 ( -1.499 0.000 -6.078) 6.260 0.858 ( 0.990 0.000 -0.856) 1.309 0.896 ( 0.711 0.000 6.125) 6.166 1.001 ( -0.048 0.000 0.249) 0.253 1.038 ( -0.636 0.000 -0.123) 0.647 1.239 ( 0.804 0.000 -0.678) 1.052 1.296 ( -0.221 0.000 1.032) 1.055 1.307 ( -0.484 0.000 0.822) 0.954 1.323 ( 0.721 0.000 0.745) 1.037 1.324 ( -0.813 0.000 0.710) 1.080 1.386 ( -0.635 0.000 0.104) 0.643 1.463 ( -0.177 0.000 0.094) 0.201 1.490 ( -3.657 0.000 -1.595) 3.990 1.559 ( -1.017 0.000 -3.590) 3.731 1.570 ( -0.994 0.000 0.508) 1.116 1.589 ( 0.592 0.000 -2.326) 2.400 1.811 ( -3.043 0.000 -0.913) 3.177 1.851 ( 1.141 0.000 -0.618) 1.297 1.911 ( -0.087 0.000 -6.913) 6.913 1.948 ( -2.736 0.000 -0.726) 2.831 1.978 ( 5.201 0.000 -0.309) 5.210 2.041 ( 1.588 0.000 2.206) 2.718 2.095 ( 5.662 0.000 0.678) 5.702 2.188 ( -1.255 0.000 0.759) 1.466 2.200 ( -3.861 0.000 -0.030) 3.861 2.224 ( 0.514 0.000 -0.445) 0.680 2.295 ( -0.023 0.000 -1.380) 1.380 2.667 ( 0.398 0.000 0.238) 0.464 2.683 ( 0.671 0.000 -0.116) 0.681 4.237 ( 0.372 0.000 2.464) 2.492 4.532 ( -0.277 0.000 -5.041) 5.048 4.901 ( 0.169 0.000 0.191) 0.255 4.930 ( 0.056 0.000 0.200) 0.208 5.135 ( -1.246 0.000 1.185) 1.720 5.179 ( -0.518 0.000 -0.702) 0.873 5.207 ( 1.052 0.000 2.609) 2.813 5.402 ( 0.879 0.000 0.306) 0.931 5.454 ( 1.799 0.000 -1.497) 2.340 5.454 ( 0.173 0.000 0.112) 0.206 5.480 ( 1.540 0.000 -0.138) 1.546 5.531 ( 0.386 0.000 -0.707) 0.805 6.839 ( -0.162 0.000 0.331) 0.368 6.876 ( 3.081 0.000 -0.519) 3.124 7.127 ( -0.339 0.000 3.132) 3.150 7.360 ( -0.508 0.000 -2.005) 2.069 24.758 ( 0.157 0.000 0.431) 0.459 24.764 ( -0.605 0.000 0.303) 0.677 27.432 ( 0.017 0.000 1.266) 1.266 27.570 ( -9.567 0.000 -1.722) 9.721 ======================= Grid point 46 (17/63) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 3.971 0.000 9.510) 10.306 0.358 ( 8.546 0.000 6.488) 10.730 0.610 ( 2.387 0.000 -2.124) 3.195 0.679 ( 7.148 0.000 16.279) 17.779 0.770 ( 0.311 0.000 0.177) 0.358 0.772 ( -1.531 0.000 -7.276) 7.435 0.890 ( 1.911 0.000 -0.924) 2.123 0.941 ( 0.193 0.000 7.062) 7.065 1.015 ( 2.007 0.000 0.149) 2.013 1.044 ( 1.325 0.000 -1.020) 1.672 1.247 ( 0.017 0.000 -0.993) 0.993 1.291 ( -1.579 0.000 -0.847) 1.792 1.310 ( 1.575 0.000 0.269) 1.598 1.320 ( -0.869 0.000 -1.475) 1.712 1.321 ( -1.644 0.000 3.075) 3.486 1.381 ( 0.373 0.000 -0.315) 0.488 1.432 ( -0.861 0.000 0.286) 0.907 1.465 ( -1.032 0.000 1.773) 2.051 1.516 ( -0.307 0.000 -1.605) 1.634 1.578 ( 0.548 0.000 -1.235) 1.351 1.617 ( 2.755 0.000 -0.583) 2.816 1.727 ( -3.143 0.000 -4.415) 5.419 1.830 ( -2.252 0.000 -3.258) 3.961 1.890 ( 0.802 0.000 -2.743) 2.858 1.914 ( -0.722 0.000 0.845) 1.111 2.028 ( 0.423 0.000 -0.316) 0.528 2.067 ( 0.072 0.000 1.287) 1.289 2.134 ( -0.905 0.000 -2.303) 2.474 2.162 ( -0.053 0.000 1.528) 1.528 2.210 ( 1.883 0.000 -1.150) 2.206 2.231 ( 0.312 0.000 -0.239) 0.393 2.292 ( 0.427 0.000 -1.273) 1.342 2.668 ( -0.327 0.000 -1.192) 1.236 2.685 ( -0.453 0.000 0.269) 0.527 4.262 ( 0.898 0.000 2.813) 2.953 4.491 ( -0.865 0.000 -5.191) 5.263 4.897 ( -0.663 0.000 0.494) 0.827 4.922 ( -0.687 0.000 -0.093) 0.693 5.115 ( -1.525 0.000 1.145) 1.907 5.155 ( -1.449 0.000 -0.742) 1.628 5.245 ( 1.473 0.000 2.108) 2.572 5.409 ( -0.382 0.000 0.646) 0.750 5.429 ( -1.900 0.000 -0.471) 1.958 5.444 ( -1.500 0.000 0.241) 1.519 5.491 ( -0.023 0.000 -1.155) 1.155 5.535 ( 0.567 0.000 -0.453) 0.726 6.856 ( 1.555 0.000 0.187) 1.566 6.922 ( 2.217 0.000 -2.026) 3.003 7.117 ( -2.319 0.000 3.076) 3.852 7.202 ( -10.495 0.000 4.571) 11.447 24.763 ( 0.567 0.000 -0.018) 0.567 24.771 ( 0.842 0.000 0.796) 1.159 27.464 ( 2.181 0.000 2.005) 2.963 27.585 ( 6.302 0.000 -5.167) 8.149 ======================= Grid point 47 (18/63) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 3.411 0.000 7.703) 8.424 0.529 ( 4.423 0.000 8.306) 9.411 0.665 ( 4.107 0.000 -1.552) 4.390 0.717 ( 0.029 0.000 -6.275) 6.275 0.768 ( -0.923 0.000 -0.014) 0.923 0.867 ( 3.634 0.000 1.143) 3.810 0.923 ( 3.598 0.000 3.892) 5.300 0.976 ( -0.366 0.000 5.870) 5.881 1.069 ( 1.694 0.000 -1.086) 2.012 1.084 ( 4.242 0.000 0.127) 4.244 1.231 ( -0.559 0.000 1.752) 1.839 1.233 ( -3.120 0.000 -1.856) 3.630 1.304 ( -0.289 0.000 -1.188) 1.223 1.314 ( -0.584 0.000 3.407) 3.456 1.352 ( 1.517 0.000 0.357) 1.558 1.380 ( -0.568 0.000 0.732) 0.926 1.426 ( -1.616 0.000 -0.355) 1.655 1.430 ( 0.308 0.000 0.111) 0.328 1.557 ( 2.953 0.000 1.651) 3.383 1.583 ( 0.864 0.000 -0.842) 1.207 1.651 ( -1.620 0.000 -6.710) 6.903 1.673 ( 2.596 0.000 -1.301) 2.904 1.771 ( -1.721 0.000 -0.588) 1.819 1.886 ( -0.271 0.000 -1.761) 1.782 1.902 ( -0.776 0.000 -0.363) 0.857 2.028 ( -0.302 0.000 1.710) 1.736 2.058 ( -1.285 0.000 0.293) 1.318 2.087 ( -2.271 0.000 -2.533) 3.402 2.187 ( 1.654 0.000 -0.340) 1.689 2.221 ( 0.062 0.000 -0.618) 0.621 2.231 ( -0.175 0.000 -0.505) 0.534 2.299 ( 0.813 0.000 -0.651) 1.042 2.647 ( -0.923 0.000 -1.249) 1.553 2.670 ( -1.242 0.000 0.401) 1.305 4.299 ( 1.245 0.000 2.311) 2.626 4.451 ( -0.413 0.000 -4.432) 4.452 4.887 ( -0.535 0.000 0.755) 0.925 4.910 ( -0.335 0.000 -0.509) 0.610 5.087 ( -1.888 0.000 1.207) 2.241 5.123 ( -1.410 0.000 -0.233) 1.429 5.281 ( 1.228 0.000 0.766) 1.447 5.375 ( -1.750 0.000 -0.788) 1.919 5.405 ( -2.280 0.000 0.336) 2.305 5.420 ( -0.314 0.000 0.936) 0.988 5.475 ( -0.982 0.000 -0.739) 1.229 5.548 ( 0.767 0.000 -0.156) 0.783 6.893 ( 1.980 0.000 0.052) 1.981 6.944 ( 1.007 0.000 -1.090) 1.484 7.061 ( -6.384 0.000 3.931) 7.497 7.075 ( -3.132 0.000 2.132) 3.789 24.787 ( 1.843 0.000 -0.268) 1.862 24.796 ( 1.065 0.000 1.279) 1.664 27.525 ( 2.417 0.000 2.607) 3.556 27.660 ( 4.082 0.000 -5.154) 6.575 ======================= Grid point 48 (19/63) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 2.000 0.000 4.927) 5.318 0.610 ( -0.017 0.000 7.727) 7.727 0.713 ( 1.121 0.000 -2.170) 2.442 0.713 ( -1.162 0.000 -0.063) 1.163 0.761 ( 2.332 0.000 0.709) 2.437 0.878 ( 0.376 0.000 -0.688) 0.784 0.974 ( -2.321 0.000 2.412) 3.347 1.022 ( 3.639 0.000 -0.905) 3.750 1.100 ( 1.424 0.000 0.674) 1.576 1.140 ( 1.638 0.000 -1.548) 2.254 1.170 ( -1.602 0.000 -1.324) 2.078 1.237 ( -1.872 0.000 0.002) 1.872 1.275 ( -2.426 0.000 0.826) 2.563 1.333 ( 1.277 0.000 3.830) 4.038 1.373 ( -0.073 0.000 1.287) 1.289 1.383 ( 0.868 0.000 1.657) 1.871 1.432 ( 1.727 0.000 -0.736) 1.877 1.454 ( 2.151 0.000 0.259) 2.166 1.589 ( 0.285 0.000 -3.444) 3.455 1.607 ( 0.673 0.000 -1.062) 1.257 1.619 ( 1.619 0.000 -0.410) 1.670 1.676 ( 0.637 0.000 -2.215) 2.305 1.788 ( 1.469 0.000 3.636) 3.922 1.867 ( -0.461 0.000 -1.184) 1.270 1.883 ( -0.791 0.000 -0.798) 1.124 2.016 ( -2.305 0.000 -2.668) 3.526 2.026 ( -1.699 0.000 -0.487) 1.767 2.048 ( 0.278 0.000 1.751) 1.773 2.194 ( -0.308 0.000 -3.154) 3.169 2.220 ( -0.421 0.000 -0.885) 0.980 2.232 ( 1.022 0.000 1.488) 1.805 2.312 ( 0.637 0.000 -0.336) 0.720 2.628 ( -0.228 0.000 -0.661) 0.699 2.646 ( -1.264 0.000 0.218) 1.282 4.327 ( 0.513 0.000 1.355) 1.449 4.434 ( 0.771 0.000 -3.119) 3.213 4.888 ( 0.065 0.000 1.003) 1.005 4.906 ( 0.298 0.000 -0.534) 0.612 5.058 ( -1.616 0.000 1.567) 2.251 5.104 ( -0.580 0.000 0.959) 1.121 5.296 ( 0.333 0.000 -0.968) 1.024 5.347 ( -0.475 0.000 -1.870) 1.929 5.371 ( -1.368 0.000 0.725) 1.549 5.406 ( -1.501 0.000 0.080) 1.504 5.457 ( -0.534 0.000 0.366) 0.647 5.556 ( 0.124 0.000 -0.375) 0.395 6.926 ( 1.222 0.000 0.076) 1.224 6.947 ( -1.109 0.000 1.423) 1.804 6.990 ( -1.961 0.000 0.623) 2.058 7.030 ( -2.192 0.000 1.071) 2.439 24.820 ( 0.412 0.000 1.555) 1.609 24.826 ( 2.040 0.000 0.041) 2.040 27.573 ( 0.952 0.000 2.418) 2.599 27.700 ( 2.540 0.000 -2.992) 3.925 ======================= Grid point 49 (20/63) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( -4.502 0.000 1.240) 4.669 0.618 ( -4.582 0.000 9.068) 10.160 0.720 ( 1.882 0.000 3.389) 3.877 0.720 ( 1.800 0.000 -2.065) 2.739 0.787 ( -1.154 0.000 0.101) 1.158 0.911 ( 2.740 0.000 1.757) 3.255 0.923 ( -3.212 0.000 1.764) 3.665 1.049 ( -0.179 0.000 -2.888) 2.893 1.123 ( 1.141 0.000 0.906) 1.457 1.133 ( -2.635 0.000 -6.733) 7.230 1.169 ( -1.711 0.000 0.627) 1.822 1.180 ( 2.257 0.000 -0.508) 2.313 1.246 ( -0.737 0.000 1.699) 1.852 1.341 ( -2.046 0.000 0.623) 2.139 1.386 ( 0.802 0.000 2.175) 2.318 1.419 ( 1.077 0.000 2.615) 2.829 1.455 ( -1.609 0.000 -0.822) 1.806 1.459 ( 0.906 0.000 0.146) 0.917 1.564 ( -1.993 0.000 -4.494) 4.916 1.617 ( 1.695 0.000 0.086) 1.697 1.682 ( 4.095 0.000 2.317) 4.705 1.709 ( 1.570 0.000 1.411) 2.111 1.823 ( 0.115 0.000 2.680) 2.683 1.863 ( -0.665 0.000 -1.235) 1.403 1.870 ( 1.319 0.000 -0.176) 1.331 1.954 ( -1.662 0.000 -3.147) 3.559 2.001 ( -0.131 0.000 -0.877) 0.886 2.081 ( 1.872 0.000 1.218) 2.233 2.157 ( -1.517 0.000 -2.917) 3.288 2.210 ( -0.017 0.000 -1.171) 1.171 2.258 ( 0.828 0.000 0.769) 1.131 2.319 ( 0.236 0.000 -0.261) 0.351 2.627 ( -0.572 0.000 -0.214) 0.611 2.635 ( 0.988 0.000 0.016) 0.988 4.328 ( -0.914 0.000 0.424) 1.008 4.448 ( 2.010 0.000 -1.880) 2.752 4.892 ( -0.388 0.000 0.835) 0.921 4.914 ( 0.590 0.000 -0.192) 0.621 5.053 ( 0.138 0.000 2.489) 2.493 5.114 ( 0.799 0.000 2.337) 2.470 5.285 ( -0.626 0.000 -2.175) 2.264 5.325 ( -0.544 0.000 -4.151) 4.186 5.359 ( -0.200 0.000 0.775) 0.800 5.383 ( -0.342 0.000 0.327) 0.473 5.453 ( -0.503 0.000 1.125) 1.232 5.549 ( -0.432 0.000 -0.879) 0.980 6.922 ( -1.860 0.000 2.041) 2.761 6.941 ( 0.201 0.000 0.349) 0.403 6.982 ( 0.464 0.000 -0.487) 0.673 7.006 ( -0.564 0.000 0.416) 0.701 24.825 ( -0.755 0.000 1.340) 1.538 24.859 ( 0.971 0.000 0.756) 1.230 27.584 ( -0.980 0.000 1.766) 2.020 27.738 ( 2.745 0.000 -1.256) 3.019 ======================= Grid point 50 (21/63) ======================= q-point: (-0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( -6.890 0.000 1.137) 6.984 0.525 ( -8.484 0.000 6.942) 10.962 0.728 ( -3.701 0.000 -0.009) 3.701 0.767 ( 2.216 0.000 0.292) 2.236 0.768 ( 0.465 0.000 2.461) 2.504 0.891 ( -1.315 0.000 2.823) 3.114 0.935 ( -8.885 0.000 -3.902) 9.704 0.968 ( 0.385 0.000 0.484) 0.618 1.072 ( 2.555 0.000 -2.680) 3.703 1.137 ( -0.910 0.000 1.026) 1.372 1.154 ( -1.727 0.000 -0.387) 1.769 1.236 ( 3.823 0.000 -0.225) 3.829 1.271 ( 1.700 0.000 2.093) 2.696 1.286 ( -2.538 0.000 -0.710) 2.636 1.396 ( -1.820 0.000 -0.541) 1.898 1.416 ( -2.272 0.000 -0.314) 2.294 1.453 ( 2.059 0.000 4.240) 4.713 1.468 ( -0.436 0.000 0.120) 0.453 1.533 ( 1.124 0.000 -0.096) 1.128 1.632 ( 0.063 0.000 0.012) 0.065 1.705 ( -2.777 0.000 0.059) 2.777 1.742 ( 0.840 0.000 0.522) 0.989 1.839 ( 0.519 0.000 0.697) 0.869 1.859 ( 1.531 0.000 -0.373) 1.576 1.880 ( 0.118 0.000 -3.219) 3.221 1.969 ( 3.361 0.000 1.515) 3.687 2.010 ( 0.988 0.000 -0.580) 1.146 2.088 ( -1.270 0.000 -4.746) 4.913 2.149 ( 1.901 0.000 2.427) 3.082 2.207 ( 0.377 0.000 -1.361) 1.412 2.271 ( 0.446 0.000 -0.140) 0.467 2.319 ( -0.057 0.000 -0.286) 0.292 2.623 ( 0.476 0.000 -0.657) 0.811 2.661 ( 1.483 0.000 0.073) 1.485 4.299 ( -2.020 0.000 -0.066) 2.021 4.487 ( 2.664 0.000 -1.487) 3.051 4.884 ( -0.562 0.000 0.423) 0.703 4.925 ( 0.466 0.000 0.198) 0.507 5.087 ( 1.380 0.000 3.505) 3.767 5.155 ( 1.695 0.000 3.145) 3.573 5.249 ( -1.643 0.000 -2.703) 3.163 5.283 ( -0.873 0.000 -5.363) 5.434 5.374 ( 1.271 0.000 0.706) 1.453 5.396 ( 1.339 0.000 0.004) 1.339 5.447 ( -0.773 0.000 1.534) 1.718 5.533 ( -0.526 0.000 -1.292) 1.394 6.901 ( -1.315 0.000 0.979) 1.640 6.933 ( -1.297 0.000 0.396) 1.356 6.997 ( 1.101 0.000 0.619) 1.263 7.016 ( 1.268 0.000 0.599) 1.402 24.807 ( -1.519 0.000 0.818) 1.726 24.866 ( -0.875 0.000 1.279) 1.550 27.556 ( -2.594 0.000 1.253) 2.881 27.799 ( 3.928 0.000 -0.431) 3.952 ======================= Grid point 51 (22/63) ======================= q-point: (-0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( -7.535 0.000 2.408) 7.910 0.387 ( -8.929 0.000 6.873) 11.268 0.653 ( -12.991 0.000 0.325) 12.995 0.662 ( -2.974 0.000 0.494) 3.015 0.776 ( -0.199 0.000 1.575) 1.588 0.856 ( 1.221 0.000 0.300) 1.257 0.880 ( -1.825 0.000 2.880) 3.410 0.940 ( -1.510 0.000 -2.864) 3.238 1.067 ( -3.856 0.000 0.442) 3.881 1.111 ( -2.045 0.000 1.000) 2.276 1.189 ( 5.723 0.000 0.420) 5.739 1.249 ( -0.825 0.000 -1.209) 1.464 1.295 ( 0.676 0.000 2.384) 2.478 1.311 ( 1.578 0.000 -0.711) 1.731 1.348 ( -1.990 0.000 -0.836) 2.158 1.371 ( -0.642 0.000 -0.953) 1.149 1.461 ( 0.211 0.000 0.183) 0.279 1.541 ( 3.352 0.000 6.417) 7.240 1.574 ( 1.585 0.000 1.823) 2.415 1.620 ( -1.005 0.000 -0.328) 1.057 1.636 ( -2.841 0.000 -2.232) 3.613 1.733 ( -1.274 0.000 -1.392) 1.886 1.836 ( 0.107 0.000 -2.340) 2.342 1.879 ( 1.637 0.000 -3.895) 4.225 1.916 ( 2.795 0.000 2.761) 3.929 2.006 ( -0.883 0.000 -0.848) 1.224 2.019 ( 0.075 0.000 -0.697) 0.701 2.054 ( 0.473 0.000 -1.504) 1.577 2.197 ( 0.883 0.000 2.441) 2.595 2.209 ( 0.587 0.000 -1.172) 1.311 2.283 ( 1.547 0.000 -2.072) 2.586 2.314 ( -0.234 0.000 -0.609) 0.652 2.638 ( 1.343 0.000 -0.796) 1.561 2.684 ( 0.826 0.000 -0.780) 1.136 4.256 ( -2.125 0.000 -0.004) 2.125 4.528 ( 2.386 0.000 -2.267) 3.291 4.881 ( 0.198 0.000 0.121) 0.232 4.931 ( -0.007 0.000 -0.050) 0.051 5.132 ( 0.909 0.000 4.169) 4.267 5.200 ( 0.689 0.000 1.445) 1.601 5.201 ( -1.591 0.000 -2.337) 2.827 5.250 ( 0.791 0.000 -3.163) 3.260 5.410 ( 1.898 0.000 0.499) 1.962 5.424 ( 1.117 0.000 -0.034) 1.117 5.441 ( -0.531 0.000 1.861) 1.935 5.519 ( -0.029 0.000 -1.342) 1.343 6.873 ( -1.840 0.000 0.167) 1.848 6.899 ( -2.227 0.000 0.331) 2.251 7.042 ( 2.902 0.000 3.351) 4.433 7.055 ( 2.034 0.000 1.366) 2.450 24.780 ( -1.401 0.000 0.388) 1.453 24.839 ( -2.429 0.000 1.104) 2.668 27.503 ( -3.269 0.000 1.020) 3.424 27.879 ( 4.440 0.000 -2.178) 4.945 ======================= Grid point 52 (23/63) ======================= q-point: (-0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.203 ( -4.779 0.000 7.159) 8.608 0.258 ( -8.518 0.000 5.469) 10.123 0.436 ( -9.683 0.000 13.694) 16.771 0.617 ( -1.578 0.000 -1.004) 1.871 0.781 ( -0.511 0.000 1.433) 1.521 0.863 ( -0.440 0.000 -0.607) 0.750 0.864 ( -0.880 0.000 4.222) 4.313 0.894 ( -1.202 0.000 -4.545) 4.701 1.012 ( -1.887 0.000 1.280) 2.280 1.070 ( -2.435 0.000 0.544) 2.495 1.233 ( 0.197 0.000 -1.256) 1.271 1.276 ( 1.417 0.000 0.877) 1.667 1.304 ( 0.102 0.000 1.345) 1.349 1.316 ( -0.423 0.000 0.337) 0.541 1.339 ( 1.719 0.000 -1.274) 2.140 1.382 ( 0.765 0.000 0.621) 0.985 1.469 ( 0.017 0.000 -0.033) 0.037 1.545 ( -2.863 0.000 -1.496) 3.230 1.584 ( -0.488 0.000 -3.311) 3.347 1.600 ( 0.288 0.000 -1.166) 1.201 1.657 ( -2.975 0.000 -1.965) 3.565 1.728 ( 7.056 0.000 6.763) 9.773 1.831 ( 0.696 0.000 -1.061) 1.269 1.872 ( -0.285 0.000 -4.046) 4.057 1.985 ( 2.578 0.000 2.727) 3.753 1.999 ( -1.647 0.000 -0.981) 1.917 2.007 ( 1.629 0.000 0.580) 1.729 2.031 ( -2.329 0.000 -2.274) 3.255 2.203 ( -0.935 0.000 1.535) 1.797 2.216 ( 0.613 0.000 -0.797) 1.005 2.286 ( -0.728 0.000 -5.095) 5.147 2.305 ( -0.209 0.000 -1.044) 1.065 2.663 ( 1.437 0.000 -0.557) 1.541 2.677 ( -0.957 0.000 -1.080) 1.443 4.227 ( -0.862 0.000 1.188) 1.468 4.548 ( 1.141 0.000 -3.824) 3.990 4.891 ( 0.673 0.000 0.004) 0.673 4.926 ( -0.095 0.000 -0.241) 0.259 5.152 ( -1.127 0.000 2.298) 2.559 5.180 ( 0.468 0.000 0.864) 0.983 5.188 ( -0.340 0.000 -1.540) 1.577 5.310 ( 4.812 0.000 3.419) 5.903 5.426 ( -0.638 0.000 1.862) 1.968 5.442 ( 1.049 0.000 0.097) 1.054 5.458 ( 1.000 0.000 0.663) 1.200 5.522 ( 0.822 0.000 -0.934) 1.244 6.843 ( -0.855 0.000 1.394) 1.635 6.859 ( -1.842 0.000 0.365) 1.878 7.101 ( 1.397 0.000 2.340) 2.726 7.176 ( 8.966 0.000 7.711) 11.825 24.761 ( -0.673 0.000 0.266) 0.723 24.792 ( -2.491 0.000 0.467) 2.534 27.450 ( -2.349 0.000 0.982) 2.546 27.875 ( -4.876 0.000 -12.550) 13.464 ======================= Grid point 53 (24/63) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.218 ( 3.351 2.479 9.514) 10.387 0.245 ( 2.122 5.498 6.573) 8.828 0.575 ( 1.283 6.786 17.045) 18.390 0.598 ( 1.268 -1.430 -1.206) 2.261 0.755 ( -1.333 -3.534 -0.131) 3.779 0.793 ( -0.887 -3.423 -1.475) 3.831 0.852 ( 0.046 0.357 -0.407) 0.543 0.867 ( 0.887 -0.652 0.163) 1.113 1.018 ( 0.263 1.331 0.281) 1.385 1.058 ( -0.243 0.401 2.470) 2.514 1.234 ( -0.580 -0.536 -0.922) 1.214 1.255 ( 0.212 -2.004 -0.579) 2.096 1.291 ( -0.123 -1.423 1.500) 2.071 1.331 ( -0.607 -0.878 0.523) 1.188 1.338 ( 0.555 1.514 0.667) 1.745 1.408 ( -0.779 1.525 1.472) 2.259 1.428 ( -0.557 0.783 -1.489) 1.772 1.525 ( 0.046 -0.997 -3.415) 3.558 1.546 ( -0.468 -0.542 0.372) 0.807 1.597 ( -4.579 3.342 -2.235) 6.094 1.655 ( 2.280 4.197 -1.669) 5.060 1.780 ( -0.387 -5.911 -0.963) 6.002 1.830 ( -0.292 1.160 -1.545) 1.954 1.880 ( 1.919 -0.377 -0.512) 2.022 1.903 ( -1.242 -2.343 -0.638) 2.728 1.992 ( 0.288 -0.104 -1.142) 1.182 2.017 ( 1.916 -1.541 1.153) 2.716 2.099 ( 1.093 0.024 -0.309) 1.137 2.166 ( -0.019 -0.194 1.655) 1.666 2.217 ( -2.109 1.872 0.420) 2.851 2.277 ( -0.694 0.889 -1.913) 2.221 2.317 ( 1.470 1.096 -1.140) 2.159 2.668 ( -0.020 0.203 0.371) 0.424 2.688 ( 0.574 0.128 -0.364) 0.691 4.249 ( 0.413 1.958 1.999) 2.829 4.501 ( 0.238 -2.995 -3.678) 4.749 4.902 ( 0.044 0.037 0.597) 0.600 4.925 ( 0.099 -0.507 0.518) 0.732 5.117 ( -1.078 -1.197 -1.379) 2.121 5.135 ( 0.285 -2.156 -2.361) 3.210 5.263 ( -0.268 3.417 3.200) 4.689 5.414 ( -0.308 0.750 0.867) 1.187 5.430 ( 1.175 -1.492 -0.097) 1.902 5.455 ( 0.234 -0.040 -0.033) 0.240 5.472 ( 0.075 -0.036 0.246) 0.259 5.532 ( 1.643 -0.622 -0.405) 1.803 6.822 ( 0.246 -0.309 -0.555) 0.681 6.883 ( 1.408 -0.129 -2.671) 3.022 7.130 ( -0.834 0.815 4.736) 4.877 7.299 ( -0.144 -3.767 3.190) 4.938 24.760 ( -0.265 0.223 0.418) 0.543 24.766 ( -0.587 0.171 0.448) 0.758 27.493 ( 2.717 3.112 -2.128) 4.647 27.568 ( -6.907 -0.287 -1.642) 7.105 ======================= Grid point 54 (25/63) ======================= q-point: ( 0.12 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 5.217 1.018 8.690) 10.186 0.397 ( 6.992 3.498 5.694) 9.672 0.624 ( 2.667 -0.599 -1.012) 2.915 0.705 ( -0.139 -3.088 1.633) 3.496 0.739 ( 0.148 1.278 2.859) 3.135 0.753 ( 2.172 1.116 3.086) 3.935 0.900 ( 3.043 1.513 2.527) 4.235 0.918 ( 3.053 -1.726 1.801) 3.942 1.036 ( 1.494 0.366 -0.701) 1.690 1.065 ( -0.230 1.104 2.372) 2.626 1.206 ( -1.677 -2.229 -1.059) 2.984 1.265 ( 1.298 -2.359 -1.349) 3.012 1.293 ( -0.258 -0.861 2.671) 2.818 1.327 ( -0.275 0.826 0.523) 1.015 1.349 ( 0.086 1.754 -0.451) 1.813 1.409 ( -0.133 1.245 1.626) 2.052 1.430 ( 0.322 1.090 -0.904) 1.452 1.497 ( -3.156 1.338 -0.214) 3.435 1.515 ( -0.227 0.474 -1.191) 1.301 1.554 ( 1.051 -0.669 0.040) 1.246 1.676 ( 0.464 2.514 -3.049) 3.979 1.707 ( -2.387 -2.114 -4.032) 5.140 1.826 ( -1.259 0.572 -1.791) 2.263 1.874 ( 0.425 -0.858 -0.125) 0.966 1.916 ( 0.449 1.190 -1.047) 1.647 2.020 ( 2.703 -2.178 -1.074) 3.634 2.045 ( -0.558 -1.885 0.758) 2.107 2.107 ( 0.478 -2.953 -1.808) 3.496 2.174 ( -1.693 1.281 0.796) 2.267 2.184 ( 0.319 1.101 2.405) 2.664 2.260 ( -0.540 1.133 -0.912) 1.551 2.323 ( 0.074 1.291 -1.463) 1.953 2.666 ( -0.441 0.016 -0.284) 0.525 2.688 ( -0.475 -0.000 -0.123) 0.491 4.278 ( 1.231 1.898 2.458) 3.341 4.479 ( -0.363 -1.539 -4.523) 4.792 4.898 ( -0.737 0.077 0.777) 1.074 4.921 ( -0.650 -0.225 0.301) 0.751 5.084 ( -1.274 -1.524 -1.644) 2.578 5.146 ( 1.325 -2.924 -0.935) 3.344 5.261 ( -1.266 2.799 3.060) 4.336 5.396 ( -1.916 -1.508 0.127) 2.442 5.430 ( -0.302 0.889 0.454) 1.043 5.448 ( -1.192 0.412 -0.026) 1.262 5.464 ( -0.553 -0.855 -0.080) 1.021 5.558 ( 0.948 0.010 -0.465) 1.056 6.840 ( 1.714 -0.812 -0.379) 1.934 6.905 ( 2.105 -1.540 -2.701) 3.755 7.113 ( -3.504 1.026 4.639) 5.903 7.227 ( -6.611 0.615 3.377) 7.449 24.767 ( 0.779 0.363 0.127) 0.869 24.775 ( 1.097 0.326 0.611) 1.297 27.495 ( 0.657 2.269 0.658) 2.452 27.581 ( 5.056 -0.471 -4.018) 6.475 ======================= Grid point 55 (26/63) ======================= q-point: ( 0.25 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 2.361 -0.443 5.789) 6.268 0.553 ( 5.305 2.349 6.598) 8.786 0.643 ( -0.980 -5.082 -5.638) 7.654 0.697 ( 4.044 2.158 0.357) 4.597 0.743 ( 0.376 -0.725 0.096) 0.822 0.880 ( 4.570 1.098 3.929) 6.126 0.959 ( 1.372 1.440 -1.179) 2.312 0.987 ( 1.543 0.699 6.630) 6.843 1.065 ( 1.482 -1.052 0.092) 1.819 1.096 ( 2.679 0.351 1.414) 3.049 1.178 ( -0.824 -1.516 1.187) 2.094 1.261 ( -1.764 0.446 -2.749) 3.297 1.302 ( -0.991 0.522 -1.843) 2.157 1.309 ( 0.258 -0.452 2.420) 2.476 1.356 ( 0.340 0.163 1.771) 1.811 1.395 ( -1.312 1.616 0.302) 2.103 1.424 ( 0.513 0.698 -0.929) 1.270 1.480 ( -0.021 2.364 2.155) 3.199 1.525 ( 1.504 -1.834 -0.277) 2.388 1.592 ( 2.027 0.489 1.825) 2.771 1.629 ( -1.079 -1.395 -6.130) 6.379 1.687 ( 0.593 -0.051 -2.749) 2.813 1.787 ( -1.116 1.980 -0.079) 2.274 1.880 ( 0.302 0.716 -1.438) 1.634 1.919 ( 0.045 1.025 -0.214) 1.048 2.012 ( -2.103 -2.681 -1.351) 3.665 2.044 ( 0.067 -0.188 -0.078) 0.215 2.101 ( -0.531 -0.366 -0.500) 0.817 2.161 ( 0.315 -1.362 -0.203) 1.413 2.207 ( 0.577 0.149 1.983) 2.071 2.243 ( -0.700 0.724 -1.182) 1.553 2.314 ( -0.092 0.553 -1.064) 1.203 2.648 ( -0.971 0.173 -0.654) 1.184 2.670 ( -1.192 -0.035 0.101) 1.197 4.316 ( 1.202 1.704 2.001) 2.891 4.446 ( -0.415 -0.692 -3.987) 4.068 4.889 ( -0.523 0.148 0.905) 1.056 4.909 ( -0.483 -0.107 -0.056) 0.498 5.056 ( -0.799 -1.203 -1.050) 1.785 5.159 ( -0.028 0.169 -0.003) 0.171 5.258 ( -0.270 -0.626 1.782) 1.908 5.354 ( -2.058 -1.358 -0.299) 2.484 5.407 ( -2.007 0.250 -0.193) 2.031 5.431 ( -0.564 0.759 0.487) 1.064 5.458 ( -0.012 -0.383 -0.212) 0.438 5.565 ( -0.040 0.176 -0.027) 0.183 6.876 ( 1.891 -0.947 -0.393) 2.151 6.933 ( 1.821 -1.691 -1.639) 2.977 7.052 ( -4.496 1.639 3.543) 5.954 7.127 ( -5.104 2.014 2.595) 6.070 24.793 ( 1.721 0.620 0.123) 1.833 24.805 ( 1.387 0.640 0.879) 1.762 27.537 ( 2.278 1.162 1.706) 3.074 27.645 ( 3.564 -1.419 -3.909) 5.476 ======================= Grid point 56 (27/63) ======================= q-point: ( 0.38 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( -0.717 -4.465 1.801) 4.868 0.610 ( 0.678 -5.257 -4.044) 6.667 0.654 ( 0.574 3.644 8.522) 9.286 0.763 ( 1.864 1.913 1.593) 3.110 0.791 ( 3.681 3.519 1.263) 5.247 0.946 ( -0.522 3.503 -1.103) 3.710 0.965 ( 0.842 -0.998 2.236) 2.589 1.020 ( 0.165 0.283 0.370) 0.494 1.085 ( 0.704 -1.191 0.659) 1.532 1.129 ( -0.270 -1.358 -1.656) 2.158 1.176 ( -0.950 0.423 -0.622) 1.212 1.216 ( -0.075 -1.593 0.636) 1.717 1.276 ( -0.797 0.485 -0.282) 0.974 1.334 ( 0.728 -1.150 2.177) 2.568 1.360 ( -0.554 -0.026 0.911) 1.067 1.399 ( 1.017 1.077 0.592) 1.595 1.436 ( 0.387 0.735 0.208) 0.856 1.504 ( 1.674 3.753 1.614) 4.415 1.565 ( 1.453 -1.499 -0.440) 2.134 1.580 ( 0.160 -1.336 -3.229) 3.498 1.623 ( 0.071 -0.530 -1.634) 1.720 1.701 ( 2.409 1.793 0.387) 3.028 1.792 ( 0.399 0.455 1.329) 1.461 1.869 ( -0.338 0.661 -1.350) 1.541 1.909 ( -0.901 0.923 -0.642) 1.441 1.966 ( -1.349 -1.669 -1.367) 2.545 2.046 ( 0.240 -0.216 1.160) 1.204 2.071 ( -1.953 1.654 -1.115) 2.792 2.171 ( 0.603 -1.837 -1.348) 2.357 2.219 ( -0.524 -0.677 -0.593) 1.041 2.229 ( 0.335 0.557 0.677) 0.938 2.312 ( 0.290 -0.204 -0.669) 0.757 2.629 ( -0.406 0.132 -0.459) 0.627 2.646 ( -1.208 -0.022 0.046) 1.209 4.341 ( 0.372 1.249 1.127) 1.723 4.429 ( 0.596 -0.556 -2.685) 2.806 4.890 ( 0.022 0.146 1.085) 1.095 4.905 ( 0.066 -0.197 -0.001) 0.207 5.045 ( 0.141 0.007 -0.125) 0.189 5.147 ( -1.214 2.626 1.333) 3.185 5.266 ( 0.418 -2.985 -0.341) 3.033 5.316 ( -1.513 -1.816 -0.889) 2.526 5.374 ( -0.941 0.502 -0.458) 1.160 5.415 ( -1.012 0.302 -0.433) 1.141 5.459 ( -0.090 0.529 0.610) 0.812 5.558 ( -0.609 -0.358 -0.153) 0.723 6.904 ( 1.031 -0.820 -0.079) 1.320 6.955 ( 0.970 -1.769 -0.872) 2.198 6.994 ( -2.628 2.499 2.246) 4.266 7.056 ( -3.241 1.371 1.434) 3.800 24.827 ( 1.004 0.691 1.144) 1.672 24.835 ( 1.436 0.726 0.512) 1.688 27.583 ( 1.140 0.919 1.764) 2.292 27.684 ( 2.358 -1.474 -2.420) 3.686 ======================= Grid point 57 (28/63) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( -3.246 -4.896 0.430) 5.890 0.628 ( 2.150 -5.712 -1.985) 6.418 0.674 ( -3.297 3.520 7.774) 9.148 0.785 ( -0.782 4.234 1.846) 4.685 0.833 ( -0.566 3.232 1.199) 3.493 0.906 ( -3.818 -1.358 1.649) 4.375 0.959 ( 1.047 2.686 0.392) 2.910 1.034 ( -0.117 -1.359 -2.101) 2.505 1.095 ( -1.847 -1.438 -0.661) 2.432 1.109 ( 1.086 -2.191 -2.881) 3.779 1.157 ( 0.960 1.223 -0.985) 1.841 1.227 ( 0.216 1.016 2.136) 2.375 1.270 ( -0.077 1.713 -0.052) 1.715 1.353 ( -0.047 -0.370 -0.027) 0.374 1.362 ( 0.394 -0.882 3.389) 3.524 1.414 ( 0.287 -0.415 0.173) 0.533 1.446 ( 0.327 -0.124 0.710) 0.792 1.483 ( -2.641 2.050 -0.885) 3.458 1.554 ( -1.323 -0.572 -2.621) 2.991 1.597 ( 0.638 -1.166 -0.682) 1.494 1.671 ( 4.503 -0.526 1.777) 4.870 1.762 ( 1.992 3.641 2.371) 4.780 1.783 ( -1.521 -2.966 -0.001) 3.333 1.861 ( 0.344 0.002 -1.490) 1.529 1.891 ( 0.065 0.996 -0.698) 1.218 1.962 ( 1.398 0.391 -0.004) 1.451 2.024 ( -1.886 2.151 -1.418) 3.193 2.069 ( 1.361 -0.979 0.540) 1.761 2.160 ( -0.771 -0.106 -2.068) 2.210 2.202 ( -0.464 -0.924 -1.029) 1.459 2.245 ( 0.557 -0.558 0.850) 1.160 2.316 ( 0.417 -0.400 -0.468) 0.744 2.628 ( -0.498 0.059 -0.243) 0.558 2.632 ( 0.767 -0.227 -0.057) 0.801 4.340 ( -0.809 1.147 0.323) 1.440 4.442 ( 1.814 -0.768 -1.523) 2.490 4.893 ( -0.364 0.137 0.930) 1.008 4.912 ( 0.452 -0.224 0.598) 0.782 5.060 ( 1.137 1.154 0.577) 1.720 5.141 ( -0.174 2.176 2.620) 3.410 5.262 ( -0.544 -2.123 -1.392) 2.596 5.284 ( -0.823 -3.051 -2.542) 4.055 5.367 ( 0.467 0.604 -0.782) 1.093 5.396 ( -0.430 0.531 -0.384) 0.784 5.459 ( -0.401 0.701 1.075) 1.345 5.542 ( -0.684 -0.757 -0.642) 1.205 6.913 ( -0.223 -0.211 0.418) 0.519 6.952 ( -0.488 -0.270 0.112) 0.569 6.987 ( 0.546 1.198 0.518) 1.415 7.017 ( -1.296 0.744 0.981) 1.787 24.837 ( -0.565 1.078 1.313) 1.790 24.863 ( 0.788 0.348 0.866) 1.222 27.595 ( -0.725 1.071 1.306) 1.839 27.717 ( 2.167 -1.879 -1.097) 3.071 ======================= Grid point 58 (29/63) ======================= q-point: (-0.38 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( -5.563 -2.649 0.308) 6.169 0.582 ( -7.463 2.506 3.509) 8.619 0.654 ( -0.607 -4.598 -0.300) 4.648 0.759 ( -2.131 -0.217 1.015) 2.370 0.819 ( -1.110 2.255 2.896) 3.834 0.872 ( -1.488 -0.235 2.809) 3.188 0.928 ( -6.556 -0.959 -1.674) 6.834 1.016 ( 1.023 2.241 0.095) 2.465 1.038 ( -0.445 -0.749 -3.136) 3.255 1.118 ( -0.851 -1.595 -0.505) 1.877 1.189 ( 0.461 2.473 2.164) 3.318 1.248 ( 0.206 -0.715 1.456) 1.635 1.267 ( 1.092 1.668 -2.187) 2.959 1.332 ( -0.785 2.752 -0.466) 2.900 1.387 ( -0.755 -1.725 1.135) 2.199 1.415 ( -0.974 0.954 0.487) 1.448 1.448 ( 0.163 -0.154 1.463) 1.480 1.466 ( 1.220 -0.728 1.743) 2.249 1.526 ( 0.408 -0.038 -0.284) 0.498 1.588 ( -1.288 -2.664 -0.640) 3.027 1.727 ( -1.947 -0.535 -1.508) 2.520 1.735 ( 0.768 -0.970 0.767) 1.456 1.810 ( 1.150 0.882 1.144) 1.847 1.862 ( 0.707 0.859 -3.137) 3.329 1.926 ( 2.787 1.313 1.695) 3.516 1.987 ( -0.071 1.517 -1.117) 1.885 2.011 ( 1.867 0.728 0.292) 2.025 2.090 ( 0.465 -0.636 -2.146) 2.286 2.137 ( 0.038 -0.487 0.153) 0.512 2.190 ( -0.377 -1.964 -0.576) 2.081 2.256 ( 0.252 -0.355 0.195) 0.477 2.322 ( 0.449 -0.249 -0.607) 0.795 2.626 ( 0.539 0.225 -0.509) 0.774 2.654 ( 1.330 -0.615 -0.020) 1.465 4.315 ( -1.738 1.561 -0.118) 2.339 4.478 ( 2.498 -1.210 -1.307) 3.068 4.887 ( -0.556 0.302 0.629) 0.892 4.923 ( 0.144 -0.344 0.881) 0.957 5.092 ( 1.538 1.013 1.066) 2.128 5.167 ( 0.870 0.979 3.037) 3.307 5.229 ( -1.707 -1.426 -1.106) 2.484 5.262 ( 0.518 -1.890 -4.154) 4.594 5.382 ( 1.339 0.575 -0.295) 1.487 5.401 ( 1.133 0.208 -0.505) 1.258 5.454 ( -0.719 0.676 1.419) 1.729 5.525 ( -0.551 -0.790 -1.065) 1.436 6.904 ( -0.724 0.449 -0.118) 0.860 6.941 ( -0.997 0.370 0.146) 1.073 7.008 ( 1.592 0.891 0.401) 1.868 7.018 ( 0.618 0.371 1.791) 1.930 24.823 ( -1.391 1.366 0.914) 2.153 24.869 ( -0.936 0.149 1.271) 1.585 27.570 ( -2.307 1.391 0.884) 2.835 27.759 ( 2.414 -3.492 -0.446) 4.269 ======================= Grid point 59 (30/63) ======================= q-point: (-0.25 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.255 ( -7.531 -1.278 1.016) 7.706 0.445 ( -8.045 3.689 4.248) 9.817 0.616 ( -2.860 -2.948 0.638) 4.156 0.693 ( -8.788 -1.003 1.226) 8.930 0.762 ( -2.214 0.075 1.577) 2.719 0.820 ( -0.905 -1.793 0.146) 2.014 0.901 ( -0.111 1.620 3.131) 3.527 0.973 ( -2.469 2.750 -2.958) 4.734 1.045 ( -2.865 -1.664 1.237) 3.537 1.094 ( 0.016 -1.232 0.793) 1.465 1.188 ( 0.353 -0.078 -0.431) 0.563 1.246 ( 0.153 0.028 0.759) 0.775 1.289 ( 0.010 -0.329 -0.575) 0.663 1.326 ( -0.180 1.766 0.867) 1.976 1.357 ( -1.026 -0.992 -1.332) 1.952 1.412 ( 0.412 3.303 0.893) 3.446 1.461 ( 1.059 1.013 0.295) 1.495 1.523 ( 0.761 -2.228 2.010) 3.096 1.541 ( -0.208 -2.908 2.118) 3.604 1.572 ( 2.070 -0.724 0.418) 2.233 1.692 ( -0.740 0.777 -1.795) 2.091 1.732 ( -0.986 -0.016 -0.790) 1.263 1.833 ( 0.894 0.392 -0.335) 1.032 1.856 ( 0.963 0.631 -3.659) 3.836 1.961 ( -0.596 0.447 -1.337) 1.531 2.000 ( 1.947 1.045 3.021) 3.743 2.033 ( -0.142 0.031 -0.984) 0.995 2.067 ( -0.571 1.848 -2.906) 3.491 2.170 ( 0.836 -1.705 1.403) 2.361 2.187 ( 1.247 -3.366 0.881) 3.696 2.258 ( 0.334 0.204 -0.680) 0.784 2.325 ( 0.291 -0.215 -1.361) 1.408 2.642 ( 1.286 0.330 -0.444) 1.400 2.675 ( 0.809 -0.734 -0.493) 1.198 4.277 ( -1.894 2.075 -0.115) 2.812 4.514 ( 1.883 -2.129 -2.398) 3.719 4.884 ( 0.060 0.259 0.385) 0.467 4.924 ( -0.462 -0.807 0.450) 1.033 5.123 ( 0.945 0.167 0.762) 1.226 5.183 ( -0.186 -0.316 -0.771) 0.854 5.206 ( -0.169 0.121 0.692) 0.722 5.274 ( 2.461 1.080 -0.753) 2.791 5.414 ( 1.743 0.281 0.042) 1.766 5.425 ( 1.317 0.019 -0.305) 1.352 5.447 ( -0.807 0.433 1.635) 1.874 5.513 ( 0.003 -0.733 -1.244) 1.444 6.880 ( -1.443 0.732 -1.156) 1.989 6.914 ( -1.554 0.960 -0.311) 1.853 7.054 ( 1.855 0.023 2.159) 2.847 7.064 ( 3.380 1.465 3.186) 4.871 24.798 ( -1.439 1.414 0.527) 2.086 24.841 ( -2.451 0.080 1.061) 2.672 27.522 ( -2.816 1.837 0.582) 3.412 27.796 ( 1.280 -6.593 -1.353) 6.851 ======================= Grid point 60 (31/63) ======================= q-point: (-0.12 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.143 ( -3.642 0.966 6.838) 7.807 0.312 ( -8.071 4.668 3.625) 10.003 0.531 ( -5.994 6.022 12.163) 14.836 0.599 ( -1.016 -2.589 -0.624) 2.850 0.768 ( 0.357 -1.771 2.899) 3.416 0.792 ( -1.374 -5.673 -0.247) 5.842 0.888 ( -2.161 1.527 -0.016) 2.646 0.904 ( -2.459 0.863 -4.188) 4.932 1.016 ( -0.794 0.690 3.437) 3.594 1.066 ( -1.866 -0.448 0.056) 1.920 1.227 ( 2.001 -0.552 0.242) 2.089 1.254 ( -0.077 -0.547 0.772) 0.949 1.279 ( 0.165 -1.423 -0.121) 1.437 1.329 ( 0.032 0.137 1.739) 1.745 1.338 ( -0.485 -0.410 -0.994) 1.180 1.418 ( -0.645 2.621 1.198) 2.953 1.469 ( -1.244 -0.551 -2.842) 3.151 1.513 ( 1.893 -0.015 -1.094) 2.186 1.573 ( -1.122 -2.525 0.931) 2.916 1.619 ( 1.529 1.344 0.019) 2.036 1.688 ( -2.066 2.865 -3.026) 4.651 1.704 ( 3.023 -1.753 2.377) 4.226 1.836 ( 1.046 0.088 -1.495) 1.826 1.868 ( 0.213 0.254 -2.387) 2.410 1.949 ( 0.740 -1.667 2.159) 2.827 1.985 ( -3.621 -3.101 -2.104) 5.212 2.035 ( -0.920 1.815 -2.877) 3.524 2.062 ( 2.028 3.067 1.879) 4.129 2.167 ( -0.544 -2.143 0.635) 2.301 2.230 ( 0.430 0.570 1.686) 1.831 2.276 ( 2.345 -0.290 -1.336) 2.714 2.312 ( -0.702 -0.276 -2.285) 2.406 2.666 ( 0.802 0.146 0.163) 0.831 2.678 ( 0.171 -0.038 -0.930) 0.946 4.248 ( -1.032 2.285 0.603) 2.579 4.517 ( 0.153 -3.340 -3.426) 4.787 4.893 ( 0.503 0.107 0.394) 0.648 4.919 ( 0.016 -0.643 0.313) 0.716 5.132 ( -0.082 -0.769 -0.320) 0.837 5.160 ( -0.664 -0.682 -3.600) 3.724 5.232 ( 1.410 2.594 2.980) 4.195 5.347 ( 4.478 1.713 1.749) 5.103 5.428 ( -0.917 0.143 1.683) 1.922 5.444 ( 0.886 0.120 -0.010) 0.894 5.457 ( 1.136 -0.124 0.237) 1.167 5.514 ( 0.701 -0.794 -0.927) 1.408 6.841 ( -1.538 0.635 -1.270) 2.094 6.886 ( -0.604 1.124 -1.371) 1.873 7.102 ( 1.194 0.377 3.762) 3.965 7.186 ( 6.489 -0.000 5.507) 8.511 24.775 ( -1.097 0.920 0.297) 1.462 24.793 ( -2.484 0.090 0.554) 2.547 27.481 ( -1.131 2.529 0.027) 2.770 27.750 ( -5.648 -8.001 -4.697) 10.862 ======================= Grid point 61 (32/63) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( -0.163 9.070 2.955) 9.541 0.378 ( 3.659 7.443 4.196) 9.295 0.511 ( 0.329 -5.966 1.500) 6.160 0.573 ( 0.636 -9.511 1.556) 9.659 0.733 ( 2.114 5.463 11.876) 13.242 0.788 ( 1.854 0.293 1.177) 2.216 0.850 ( -0.667 -0.953 -1.733) 2.087 0.853 ( -1.236 -0.940 3.381) 3.721 1.038 ( -0.232 0.443 -0.988) 1.107 1.046 ( -0.438 -0.754 1.670) 1.884 1.224 ( -1.703 -0.244 -0.992) 1.986 1.229 ( -1.174 -0.730 -0.908) 1.654 1.276 ( 0.648 0.277 1.315) 1.492 1.299 ( 0.776 -1.655 1.188) 2.179 1.385 ( 1.322 2.536 0.200) 2.867 1.422 ( 0.768 -0.690 1.790) 2.067 1.456 ( -0.912 1.461 -0.260) 1.742 1.488 ( -1.442 -1.881 -0.816) 2.506 1.574 ( -0.090 3.241 -2.405) 4.036 1.651 ( -2.301 -1.340 -0.918) 2.817 1.676 ( -1.010 -0.511 -1.943) 2.249 1.706 ( -0.114 -0.386 -2.679) 2.709 1.850 ( 0.893 -0.018 -0.580) 1.065 1.855 ( 0.304 -0.686 -0.272) 0.798 1.902 ( 1.668 2.036 0.767) 2.741 1.957 ( 2.234 -2.807 2.111) 4.163 2.027 ( -1.888 1.952 -3.477) 4.412 2.072 ( -1.370 -2.217 -2.552) 3.647 2.193 ( 0.785 2.274 2.127) 3.211 2.232 ( -0.944 -0.917 0.468) 1.397 2.293 ( 0.173 1.058 0.060) 1.074 2.314 ( 1.064 -0.897 0.447) 1.461 2.675 ( -0.009 0.471 0.317) 0.568 2.685 ( 0.267 -0.395 0.062) 0.481 4.318 ( 0.482 4.563 0.738) 4.648 4.418 ( 0.511 -4.905 -1.024) 5.036 4.903 ( -0.065 0.190 1.073) 1.092 4.912 ( 0.045 -0.646 0.910) 1.117 5.101 ( -0.762 -0.131 -3.593) 3.675 5.109 ( -0.823 -0.771 -4.082) 4.235 5.327 ( -0.095 2.950 3.130) 4.302 5.382 ( -0.556 -2.457 2.272) 3.392 5.443 ( 0.799 1.025 0.150) 1.308 5.453 ( 0.343 -0.147 0.005) 0.374 5.479 ( 0.288 0.850 -0.218) 0.924 5.507 ( 1.118 -1.622 -0.195) 1.980 6.835 ( 0.121 1.372 -2.917) 3.226 6.866 ( 0.461 -1.426 -3.802) 4.087 7.167 ( -0.488 2.660 5.510) 6.138 7.229 ( -0.040 -3.293 4.860) 5.871 24.765 ( -0.499 0.246 0.521) 0.762 24.768 ( -0.544 -0.001 0.554) 0.777 27.534 ( 1.162 1.363 -1.741) 2.498 27.556 ( -2.244 -0.874 -1.465) 2.819 ======================= Grid point 62 (33/63) ======================= q-point: ( 0.12 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 3.480 5.303 4.837) 7.976 0.491 ( 4.832 5.412 3.635) 8.115 0.540 ( 1.587 -6.285 1.158) 6.585 0.604 ( 1.879 -5.419 1.491) 5.926 0.785 ( 0.222 3.588 -2.598) 4.436 0.849 ( 2.926 2.737 5.869) 7.106 0.869 ( 2.735 -0.683 3.743) 4.685 0.927 ( 3.782 -0.258 4.944) 6.230 1.020 ( -0.300 -0.549 -2.334) 2.417 1.051 ( -0.489 -2.521 1.937) 3.216 1.193 ( -0.503 1.023 0.430) 1.219 1.224 ( 1.128 -1.696 0.634) 2.134 1.290 ( 0.416 0.853 1.253) 1.572 1.318 ( 0.536 -1.421 0.978) 1.807 1.399 ( -0.240 3.075 -0.391) 3.109 1.440 ( -0.570 1.292 0.500) 1.498 1.466 ( 1.425 -1.433 1.988) 2.835 1.469 ( -0.431 0.690 -1.454) 1.666 1.542 ( -1.389 0.661 -0.777) 1.723 1.566 ( -3.125 1.116 -2.197) 3.980 1.646 ( -0.899 -1.641 -3.481) 3.952 1.674 ( -1.093 -2.487 -1.495) 3.100 1.872 ( 1.315 2.530 -1.030) 3.032 1.893 ( 2.393 1.800 -0.179) 3.000 1.947 ( 1.102 1.656 -0.266) 2.007 1.973 ( -0.508 -0.766 -2.676) 2.829 2.003 ( -0.036 -1.945 0.517) 2.013 2.033 ( 0.065 -4.056 -1.308) 4.262 2.205 ( -1.815 0.984 0.823) 2.223 2.207 ( -0.267 0.766 1.666) 1.853 2.289 ( -0.601 1.740 -0.060) 1.842 2.322 ( -0.357 -1.170 -0.195) 1.238 2.671 ( -0.563 0.495 0.155) 0.765 2.682 ( -0.541 -0.484 0.064) 0.729 4.341 ( 1.091 3.980 1.046) 4.257 4.423 ( 0.488 -3.775 -1.626) 4.139 4.902 ( -0.696 0.315 1.169) 1.397 4.912 ( -0.585 -0.612 0.903) 1.239 5.068 ( -0.528 0.017 -3.201) 3.245 5.088 ( 0.696 -2.028 -2.713) 3.457 5.323 ( -1.687 2.644 2.380) 3.937 5.365 ( -1.785 -1.632 1.084) 2.651 5.445 ( -1.110 0.394 0.081) 1.180 5.452 ( -0.797 -0.377 0.007) 0.882 5.476 ( 0.173 2.383 0.186) 2.397 5.529 ( 0.951 -2.441 0.176) 2.626 6.841 ( 1.710 0.877 -2.103) 2.849 6.870 ( 1.722 -1.779 -3.103) 3.970 7.157 ( -3.246 2.804 4.721) 6.378 7.210 ( -3.923 -2.063 3.963) 5.946 24.775 ( 1.130 0.384 0.370) 1.250 24.780 ( 1.288 0.015 0.493) 1.379 27.536 ( 0.856 1.686 -0.759) 2.037 27.564 ( 2.701 -1.135 -2.117) 3.615 ======================= Grid point 63 (34/63) ======================= q-point: ( 0.25 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 0.122 1.534 0.194) 1.551 0.535 ( -0.695 -4.444 -3.634) 5.783 0.624 ( 6.202 3.637 4.429) 8.445 0.688 ( 5.056 -2.256 2.539) 6.091 0.806 ( 2.407 5.092 1.803) 5.914 0.894 ( 0.449 -1.981 3.036) 3.652 0.959 ( 2.854 1.650 2.739) 4.286 1.008 ( 2.037 0.823 3.238) 3.913 1.032 ( 2.365 -1.874 -0.710) 3.100 1.044 ( -0.410 -3.846 1.377) 4.105 1.209 ( 0.289 2.776 1.167) 3.026 1.253 ( 0.100 -1.389 -0.757) 1.585 1.303 ( 0.086 0.299 0.834) 0.890 1.312 ( -1.387 -0.140 -0.893) 1.656 1.379 ( -1.430 2.097 1.004) 2.730 1.416 ( -2.018 -0.705 -0.899) 2.318 1.443 ( 0.690 1.957 0.260) 2.092 1.489 ( 0.911 -1.662 -0.829) 2.069 1.526 ( 1.102 2.016 0.857) 2.452 1.576 ( 1.632 -2.229 0.712) 2.853 1.622 ( 0.079 1.282 -1.668) 2.105 1.662 ( 0.829 -2.092 -1.020) 2.471 1.854 ( -1.532 4.155 -2.156) 4.925 1.917 ( -0.025 2.583 -1.128) 2.819 1.923 ( -1.478 -1.934 -2.715) 3.646 1.987 ( 0.349 -3.361 -0.966) 3.515 1.995 ( 1.227 1.407 0.816) 2.037 2.061 ( 1.594 -3.380 0.647) 3.792 2.175 ( -1.744 1.865 0.785) 2.671 2.205 ( -0.697 -0.855 1.104) 1.561 2.272 ( -0.714 2.023 -0.588) 2.225 2.308 ( -0.612 -1.183 -0.695) 1.502 2.655 ( -1.062 0.500 -0.106) 1.179 2.665 ( -1.131 -0.454 0.000) 1.218 4.364 ( 0.683 2.791 0.640) 2.944 4.417 ( -0.058 -2.201 -1.905) 2.911 4.894 ( -0.563 0.370 1.036) 1.236 4.903 ( -0.604 -0.479 0.677) 1.026 5.055 ( 0.736 1.239 -2.087) 2.536 5.105 ( 1.977 -3.477 -1.434) 4.249 5.292 ( -2.551 2.400 1.762) 3.921 5.329 ( -2.292 -1.336 0.634) 2.728 5.415 ( -1.529 0.570 -0.531) 1.716 5.429 ( -1.065 -0.673 -0.495) 1.354 5.485 ( 0.178 2.549 0.621) 2.629 5.540 ( -0.073 -2.414 0.394) 2.447 6.871 ( 2.071 0.533 -1.345) 2.526 6.895 ( 1.999 -1.699 -1.877) 3.226 7.101 ( -4.202 2.555 3.226) 5.882 7.138 ( -4.771 -0.818 2.828) 5.606 24.808 ( 1.758 0.637 0.460) 1.926 24.814 ( 1.701 0.092 0.633) 1.817 27.569 ( 2.264 1.848 -0.006) 2.923 27.609 ( 2.723 -2.004 -1.806) 3.833 ======================= Grid point 64 (35/63) ======================= q-point: ( 0.38 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( -0.764 0.257 -2.755) 2.871 0.505 ( 0.507 -4.629 -4.642) 6.576 0.742 ( 1.535 4.358 6.921) 8.321 0.796 ( 3.881 -0.060 3.568) 5.272 0.872 ( 1.811 3.671 2.723) 4.916 0.920 ( 1.333 -1.847 1.563) 2.762 0.993 ( 1.011 1.570 -1.663) 2.501 1.042 ( -1.106 1.059 1.180) 1.933 1.064 ( 0.476 -0.945 1.960) 2.227 1.067 ( 1.388 -4.047 -1.264) 4.462 1.186 ( -1.506 0.618 0.102) 1.631 1.197 ( -2.023 -0.496 -1.597) 2.625 1.288 ( -0.707 0.569 -0.153) 0.920 1.304 ( -0.371 -1.198 0.738) 1.455 1.371 ( -0.322 0.918 1.144) 1.502 1.394 ( -0.490 -1.191 0.679) 1.456 1.478 ( 1.536 2.797 0.572) 3.242 1.528 ( 1.945 -1.961 -0.149) 2.766 1.560 ( 2.361 1.118 -0.838) 2.743 1.586 ( 0.261 -0.575 -2.478) 2.557 1.621 ( -0.222 3.109 0.854) 3.232 1.695 ( 1.678 -2.715 1.538) 3.543 1.832 ( 0.270 2.804 -0.996) 2.987 1.875 ( -0.746 -1.718 -1.791) 2.592 1.900 ( -1.508 1.981 -0.690) 2.584 1.965 ( -1.637 -2.297 -0.265) 2.833 2.034 ( 1.901 1.859 0.238) 2.670 2.091 ( 0.961 -1.745 -0.546) 2.065 2.147 ( -1.145 1.154 0.416) 1.678 2.189 ( -1.271 -2.037 0.260) 2.415 2.262 ( -0.022 2.096 -0.534) 2.163 2.297 ( 0.031 -1.259 -0.789) 1.486 2.635 ( -0.765 0.366 -0.223) 0.876 2.642 ( -1.060 -0.350 -0.106) 1.121 4.373 ( 0.149 1.854 0.210) 1.871 4.409 ( 0.244 -1.457 -1.357) 2.006 4.893 ( -0.098 0.205 1.120) 1.143 4.899 ( -0.174 -0.336 0.773) 0.861 5.073 ( 1.843 2.609 -1.312) 3.453 5.140 ( 2.164 -3.461 -1.009) 4.204 5.246 ( -2.725 1.755 1.202) 3.457 5.284 ( -2.529 -1.632 0.346) 3.029 5.389 ( -0.658 0.900 -1.009) 1.503 5.408 ( -0.683 -0.856 -0.943) 1.445 5.487 ( -0.258 2.100 0.650) 2.213 5.532 ( -0.746 -2.026 0.260) 2.175 6.901 ( 1.476 0.497 -0.801) 1.751 6.921 ( 1.395 -1.437 -1.084) 2.278 7.043 ( -2.928 2.021 2.066) 4.114 7.067 ( -3.504 -0.315 1.820) 3.961 24.842 ( 1.240 0.620 0.950) 1.681 24.847 ( 1.203 0.240 0.823) 1.478 27.609 ( 1.537 1.659 0.332) 2.285 27.647 ( 1.963 -1.981 -1.154) 3.018 ======================= Grid point 65 (36/63) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( -0.139 1.566 -2.783) 3.196 0.508 ( 1.659 -5.603 -3.678) 6.904 0.756 ( -3.404 4.420 6.092) 8.261 0.839 ( -3.384 -3.409 5.191) 7.073 0.879 ( -1.248 4.266 1.175) 4.598 0.909 ( -3.404 1.764 -1.651) 4.174 0.984 ( -1.718 -0.032 -2.013) 2.646 0.997 ( -0.321 -1.992 -1.165) 2.330 1.076 ( 1.317 -0.476 -0.542) 1.501 1.083 ( 1.238 -0.780 -1.007) 1.776 1.189 ( 1.924 1.992 1.790) 3.298 1.225 ( 0.661 -1.082 2.371) 2.689 1.287 ( 0.802 0.247 0.362) 0.914 1.308 ( 1.362 -2.136 1.755) 3.082 1.370 ( -0.384 0.519 0.839) 1.058 1.388 ( -0.854 -1.291 0.710) 1.703 1.489 ( -0.217 3.122 -0.235) 3.139 1.536 ( -1.182 0.620 -1.320) 1.877 1.540 ( -1.849 0.837 -2.654) 3.342 1.579 ( -0.524 -0.983 -1.823) 2.136 1.666 ( 2.893 0.591 2.085) 3.615 1.711 ( -0.546 -3.430 0.393) 3.496 1.846 ( 1.074 3.232 0.069) 3.406 1.867 ( -0.037 0.538 -1.695) 1.779 1.891 ( 1.596 0.407 0.278) 1.670 1.951 ( 0.806 -2.795 1.270) 3.174 2.058 ( 0.075 2.230 -0.826) 2.380 2.082 ( -0.632 1.309 -0.783) 1.651 2.142 ( 0.168 -1.072 -0.429) 1.167 2.163 ( -1.325 -2.405 0.112) 2.748 2.263 ( 0.343 1.875 -0.359) 1.940 2.298 ( 0.391 -1.376 -0.679) 1.584 2.628 ( 0.005 -0.079 -0.187) 0.203 2.628 ( 0.004 -0.080 -0.244) 0.257 4.373 ( -0.247 1.999 -0.056) 2.015 4.414 ( 0.886 -1.882 -0.749) 2.211 4.897 ( -0.224 0.273 1.196) 1.247 4.905 ( 0.087 -0.441 1.326) 1.400 5.107 ( 2.231 3.331 -1.502) 4.282 5.174 ( 1.416 -1.263 0.149) 1.904 5.207 ( -1.207 -0.634 -0.339) 1.405 5.236 ( -2.413 -1.858 0.289) 3.059 5.380 ( 0.432 0.714 -1.280) 1.528 5.394 ( -0.018 -0.548 -1.079) 1.210 5.483 ( -0.518 1.606 0.661) 1.812 5.517 ( -0.771 -1.626 -0.033) 1.800 6.918 ( 0.639 0.653 -0.650) 1.121 6.935 ( 0.665 -1.005 -0.905) 1.507 7.016 ( -0.824 1.170 1.582) 2.134 7.027 ( -1.496 0.061 1.525) 2.137 24.859 ( -0.138 0.890 1.237) 1.530 24.868 ( 0.354 -0.019 1.082) 1.138 27.626 ( -0.028 1.955 0.310) 1.980 27.672 ( 1.007 -2.425 -0.582) 2.689 ======================= Grid point 66 (37/63) ======================= q-point: (-0.38 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( -1.796 4.023 -3.145) 5.413 0.511 ( 0.265 -6.344 -3.716) 7.357 0.667 ( -7.425 3.016 3.193) 8.627 0.726 ( -7.127 -2.681 0.995) 7.679 0.859 ( -2.604 1.731 2.903) 4.267 0.888 ( -1.117 -0.633 3.842) 4.051 0.923 ( -2.975 2.290 -0.773) 3.833 0.981 ( 0.643 -2.648 -1.073) 2.929 1.087 ( -0.905 1.708 -0.986) 2.170 1.099 ( -0.167 -0.252 -0.412) 0.511 1.213 ( -0.523 0.411 2.147) 2.247 1.231 ( -0.380 -1.163 -0.440) 1.301 1.313 ( 1.286 2.979 -0.282) 3.257 1.360 ( -2.249 -1.003 0.632) 2.542 1.363 ( 0.407 0.415 1.451) 1.563 1.392 ( 4.027 -2.893 2.730) 5.661 1.459 ( -2.359 2.846 0.236) 3.704 1.497 ( 0.147 1.908 -1.905) 2.700 1.522 ( -0.937 -1.162 -0.076) 1.495 1.540 ( -1.296 -1.925 -1.793) 2.932 1.697 ( -0.516 -0.734 -0.122) 0.905 1.710 ( 0.362 -1.456 0.877) 1.738 1.859 ( 1.175 2.126 -1.751) 2.994 1.875 ( 1.598 0.263 -2.497) 2.977 1.947 ( 2.928 1.657 2.381) 4.122 1.999 ( 1.522 -2.041 0.224) 2.556 2.032 ( -0.494 2.061 0.921) 2.311 2.069 ( -0.780 -0.770 -0.808) 1.361 2.135 ( -0.400 -0.153 -1.347) 1.413 2.144 ( -0.705 -1.660 0.292) 1.826 2.270 ( 0.504 1.524 -0.286) 1.630 2.303 ( 0.456 -1.468 -0.710) 1.693 2.631 ( 0.718 0.310 -0.301) 0.837 2.641 ( 1.015 -0.606 -0.172) 1.194 4.362 ( -0.751 3.083 -0.318) 3.189 4.431 ( 1.006 -3.279 -0.765) 3.514 4.895 ( -0.562 0.529 0.976) 1.244 4.909 ( -0.431 -0.842 1.299) 1.607 5.136 ( 1.579 3.057 -1.984) 3.971 5.185 ( -0.522 0.057 0.113) 0.537 5.201 ( -0.263 -1.018 1.424) 1.770 5.219 ( 1.994 -1.872 -0.762) 2.839 5.392 ( 1.341 0.407 -1.063) 1.759 5.400 ( 1.105 -0.337 -1.052) 1.563 5.474 ( -0.776 1.258 0.750) 1.657 5.502 ( -0.691 -1.401 -0.283) 1.587 6.919 ( -0.037 0.973 -1.161) 1.515 6.938 ( -0.007 -0.701 -1.117) 1.318 7.024 ( 0.670 0.619 1.694) 1.924 7.028 ( 0.742 0.274 2.217) 2.354 24.851 ( -1.243 1.240 1.106) 2.075 24.868 ( -1.095 -0.356 1.230) 1.685 27.612 ( -1.458 2.743 0.159) 3.110 27.680 ( 0.067 -3.855 -0.328) 3.870 ======================= Grid point 67 (38/63) ======================= q-point: (-0.25 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( -2.929 7.577 -2.695) 8.558 0.488 ( -0.478 -5.089 -2.090) 5.523 0.542 ( -6.611 1.345 3.562) 7.629 0.618 ( -4.912 -4.343 3.204) 7.298 0.783 ( -6.579 0.888 0.718) 6.677 0.798 ( -4.520 -0.708 0.860) 4.655 0.951 ( 0.610 2.928 3.541) 4.635 1.002 ( -1.381 -1.816 1.185) 2.571 1.035 ( -2.154 2.178 -1.940) 3.626 1.071 ( -0.760 -1.223 -0.531) 1.535 1.196 ( -0.914 1.023 0.381) 1.423 1.228 ( -0.044 -1.788 2.210) 2.842 1.297 ( -1.580 0.795 -0.581) 1.861 1.317 ( -2.267 -1.286 0.176) 2.613 1.391 ( 0.063 3.378 -1.022) 3.530 1.449 ( 1.493 0.331 1.353) 2.042 1.464 ( -2.202 -2.473 -0.608) 3.366 1.485 ( 2.783 -1.844 3.007) 4.493 1.516 ( 1.724 2.656 -0.540) 3.212 1.560 ( 2.722 -1.172 -0.023) 2.964 1.687 ( -0.222 0.146 -0.525) 0.589 1.711 ( 0.037 -1.758 -0.016) 1.759 1.873 ( 0.751 2.009 -1.729) 2.755 1.879 ( 0.254 1.203 -3.464) 3.676 1.963 ( -2.391 0.380 -0.929) 2.593 1.984 ( -1.243 -1.648 -0.648) 2.164 2.059 ( 1.508 1.690 1.945) 2.985 2.096 ( 1.558 -0.673 0.515) 1.774 2.125 ( 0.518 -0.835 0.264) 1.017 2.141 ( 1.141 -1.147 0.660) 1.747 2.277 ( 0.396 1.307 -0.432) 1.432 2.306 ( 0.194 -1.394 -1.004) 1.729 2.649 ( 1.134 0.391 -0.137) 1.207 2.660 ( 0.955 -0.675 -0.188) 1.185 4.341 ( -1.156 4.186 -0.447) 4.365 4.437 ( 0.106 -4.914 -1.336) 5.094 4.891 ( -0.217 0.424 0.672) 0.824 4.904 ( -0.507 -0.907 0.782) 1.300 5.144 ( 0.447 1.427 -2.242) 2.695 5.170 ( -0.239 -1.082 -2.418) 2.660 5.231 ( 1.902 2.296 2.832) 4.112 5.273 ( 3.019 -1.293 1.466) 3.597 5.419 ( 1.775 0.211 -0.595) 1.884 5.423 ( 1.630 -0.191 -0.699) 1.784 5.461 ( -0.931 1.103 0.766) 1.634 5.489 ( -0.342 -1.483 -0.511) 1.606 6.901 ( -0.925 1.215 -2.204) 2.681 6.921 ( -0.823 -0.470 -2.047) 2.256 7.063 ( 1.918 0.884 3.318) 3.933 7.078 ( 2.816 -0.224 3.310) 4.351 24.825 ( -1.941 1.082 0.830) 2.372 24.839 ( -2.366 -0.339 0.990) 2.588 27.576 ( -2.043 3.562 -0.144) 4.109 27.668 ( -1.202 -5.538 -0.638) 5.703 ======================= Grid point 68 (39/63) ======================= q-point: (-0.12 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 1.050 10.567 0.711) 10.642 0.430 ( -6.053 6.497 2.283) 9.169 0.493 ( 0.638 -7.496 0.439) 7.536 0.571 ( -1.759 -5.295 3.824) 6.764 0.696 ( -3.618 0.994 5.528) 6.681 0.741 ( -0.750 -2.021 3.562) 4.164 0.911 ( -4.191 0.791 0.001) 4.265 0.919 ( -4.692 0.220 -0.906) 4.784 1.036 ( 0.493 1.267 1.687) 2.167 1.058 ( -0.977 -0.553 -0.803) 1.380 1.229 ( 2.877 0.797 1.772) 3.471 1.246 ( 0.016 -0.556 1.550) 1.647 1.262 ( -1.450 -0.193 -1.002) 1.774 1.283 ( -0.657 -2.264 0.387) 2.389 1.376 ( -0.398 2.247 -0.531) 2.342 1.422 ( -1.082 -2.300 -0.358) 2.567 1.473 ( -0.355 2.154 0.436) 2.226 1.518 ( -0.644 -2.442 0.474) 2.570 1.562 ( 2.322 3.298 -0.966) 4.148 1.623 ( 2.992 -2.055 0.847) 3.727 1.689 ( 0.981 1.208 -0.752) 1.728 1.718 ( 0.408 -0.543 -1.666) 1.799 1.845 ( -0.920 1.433 -1.474) 2.252 1.876 ( -0.108 -0.280 -1.513) 1.542 1.923 ( -3.023 -1.300 -0.748) 3.374 1.928 ( -0.880 -1.294 0.296) 1.592 2.070 ( -0.751 1.634 -2.405) 3.003 2.100 ( -0.358 -0.696 -1.133) 1.377 2.152 ( 1.911 2.126 2.470) 3.778 2.211 ( 2.798 -2.572 2.067) 4.326 2.284 ( 0.596 0.947 -0.312) 1.162 2.301 ( -0.007 -0.684 -0.790) 1.045 2.669 ( 0.631 0.209 0.249) 0.710 2.674 ( 0.672 -0.278 -0.179) 0.749 4.319 ( -0.723 4.616 -0.076) 4.673 4.424 ( -0.435 -5.377 -1.335) 5.557 4.895 ( 0.250 0.233 0.765) 0.838 4.904 ( 0.156 -0.644 0.711) 0.972 5.131 ( -0.323 0.526 -3.139) 3.199 5.146 ( -0.587 -0.774 -3.894) 4.013 5.290 ( 1.953 3.010 3.416) 4.954 5.344 ( 2.722 -1.892 2.766) 4.318 5.439 ( -0.215 0.730 0.296) 0.816 5.445 ( 0.629 -0.024 -0.096) 0.636 5.460 ( 1.303 0.811 -0.231) 1.552 5.489 ( 0.777 -1.590 -0.593) 1.866 6.864 ( -1.182 1.452 -3.045) 3.575 6.889 ( -0.721 -0.769 -3.301) 3.466 7.124 ( 1.710 1.798 4.917) 5.508 7.164 ( 3.308 -1.863 4.822) 6.137 24.789 ( -1.918 0.456 0.604) 2.062 24.794 ( -2.348 -0.053 0.671) 2.443 27.541 ( -1.079 3.371 -0.797) 3.628 27.621 ( -2.908 -4.858 -1.447) 5.843 ======================= Grid point 85 (40/63) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 0.320 0.000 7.449) 7.456 0.436 ( 1.993 0.000 6.004) 6.326 0.525 ( 0.488 0.000 -1.447) 1.527 0.670 ( -1.305 0.000 -8.499) 8.599 0.800 ( -1.629 0.000 1.777) 2.411 0.834 ( 2.241 0.000 -0.461) 2.288 0.875 ( 0.620 0.000 13.442) 13.456 0.984 ( 1.996 0.000 1.094) 2.276 1.001 ( -0.252 0.000 0.196) 0.319 1.049 ( -1.859 0.000 -0.167) 1.866 1.224 ( 0.867 0.000 -0.302) 0.918 1.270 ( -1.847 0.000 -4.583) 4.941 1.299 ( 0.344 0.000 0.100) 0.358 1.316 ( -0.670 0.000 -1.183) 1.360 1.370 ( 1.509 0.000 2.578) 2.987 1.399 ( -2.061 0.000 0.420) 2.103 1.464 ( -2.938 0.000 -0.783) 3.041 1.465 ( 1.718 0.000 -0.735) 1.869 1.513 ( 2.915 0.000 1.251) 3.172 1.562 ( -1.511 0.000 -1.572) 2.180 1.580 ( 0.532 0.000 2.582) 2.636 1.697 ( -2.857 0.000 -7.851) 8.355 1.832 ( -1.100 0.000 -0.624) 1.264 1.836 ( 1.475 0.000 -0.917) 1.737 1.953 ( -2.135 0.000 0.703) 2.248 1.967 ( 3.157 0.000 -0.617) 3.217 2.079 ( 0.756 0.000 1.356) 1.552 2.097 ( 1.144 0.000 -0.404) 1.213 2.198 ( -1.536 0.000 0.381) 1.583 2.211 ( 0.915 0.000 -0.716) 1.162 2.218 ( -0.625 0.000 1.640) 1.755 2.258 ( 0.219 0.000 -1.978) 1.990 2.673 ( -0.661 0.000 0.321) 0.735 2.679 ( 0.945 0.000 -0.216) 0.969 4.309 ( 0.376 0.000 4.245) 4.262 4.413 ( -0.282 0.000 -5.554) 5.561 4.913 ( 0.250 0.000 0.838) 0.875 4.929 ( -0.142 0.000 -0.443) 0.465 5.150 ( -0.272 0.000 0.477) 0.549 5.163 ( -0.364 0.000 -0.771) 0.852 5.283 ( -0.648 0.000 4.085) 4.136 5.367 ( 2.454 0.000 -3.546) 4.312 5.444 ( -1.328 0.000 0.673) 1.489 5.454 ( 0.624 0.000 -0.194) 0.654 5.487 ( -0.014 0.000 0.732) 0.732 5.510 ( 0.463 0.000 -1.217) 1.302 6.849 ( -0.422 0.000 0.553) 0.695 6.862 ( 1.070 0.000 -0.687) 1.271 7.211 ( -0.232 0.000 4.401) 4.407 7.299 ( -0.183 0.000 -3.699) 3.703 24.767 ( 0.481 0.000 0.330) 0.584 24.769 ( -0.758 0.000 0.125) 0.768 27.470 ( 0.749 0.000 2.267) 2.388 27.523 ( -3.027 0.000 -2.549) 3.957 ======================= Grid point 86 (41/63) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 7.657 0.000 3.990) 8.634 0.516 ( 5.295 0.000 -3.320) 6.250 0.562 ( 1.247 0.000 6.902) 7.013 0.600 ( -0.744 0.000 -8.264) 8.297 0.788 ( -0.463 0.000 1.462) 1.534 0.855 ( 0.421 0.000 -1.141) 1.216 0.956 ( 1.654 0.000 4.443) 4.741 1.009 ( -0.924 0.000 -3.661) 3.776 1.033 ( 2.456 0.000 0.254) 2.469 1.044 ( 2.801 0.000 4.494) 5.295 1.227 ( -0.600 0.000 -3.021) 3.080 1.246 ( 1.418 0.000 2.264) 2.672 1.286 ( -1.415 0.000 -0.831) 1.640 1.323 ( 1.793 0.000 0.675) 1.916 1.372 ( -0.482 0.000 -1.024) 1.132 1.393 ( -1.138 0.000 3.240) 3.434 1.436 ( -0.441 0.000 0.219) 0.492 1.512 ( 2.683 0.000 0.798) 2.800 1.520 ( 0.103 0.000 -4.714) 4.715 1.556 ( -0.693 0.000 6.129) 6.168 1.608 ( -2.723 0.000 -4.273) 5.067 1.613 ( 1.339 0.000 1.015) 1.680 1.800 ( -1.234 0.000 0.507) 1.334 1.855 ( 0.691 0.000 -1.246) 1.425 1.918 ( -1.656 0.000 -0.284) 1.680 2.014 ( 2.200 0.000 -0.985) 2.411 2.080 ( -0.882 0.000 -0.187) 0.901 2.084 ( -1.518 0.000 -2.220) 2.689 2.177 ( -0.918 0.000 0.730) 1.173 2.221 ( 0.311 0.000 -0.516) 0.603 2.228 ( 0.402 0.000 1.772) 1.817 2.264 ( 1.202 0.000 -1.297) 1.768 2.655 ( -1.205 0.000 -0.227) 1.226 2.686 ( -0.134 0.000 -0.197) 0.238 4.338 ( 0.271 0.000 4.294) 4.302 4.378 ( -0.256 0.000 -5.136) 5.142 4.913 ( -0.605 0.000 0.805) 1.007 4.914 ( -0.853 0.000 -0.701) 1.104 5.140 ( -1.175 0.000 1.155) 1.648 5.145 ( -0.998 0.000 -0.138) 1.008 5.291 ( -0.349 0.000 2.105) 2.133 5.373 ( -0.057 0.000 -4.224) 4.224 5.430 ( 0.064 0.000 0.844) 0.846 5.449 ( -1.418 0.000 0.163) 1.427 5.478 ( -1.271 0.000 0.367) 1.323 5.516 ( 1.145 0.000 -1.273) 1.712 6.860 ( 1.295 0.000 0.198) 1.310 6.889 ( 2.002 0.000 -1.195) 2.332 7.192 ( -3.759 0.000 3.500) 5.136 7.219 ( -5.389 0.000 -1.604) 5.623 24.766 ( 0.410 0.000 0.166) 0.442 24.788 ( 1.434 0.000 0.712) 1.602 27.519 ( 2.978 0.000 -2.143) 3.669 27.530 ( 3.103 0.000 4.314) 5.314 ======================= Grid point 87 (42/63) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 2.240 0.000 -7.355) 7.689 0.580 ( 3.181 0.000 -3.012) 4.381 0.655 ( 7.841 0.000 3.169) 8.457 0.657 ( 4.438 0.000 6.524) 7.890 0.788 ( -0.737 0.000 1.752) 1.900 0.848 ( 0.078 0.000 -1.207) 1.209 0.982 ( 0.238 0.000 -4.442) 4.448 0.993 ( 0.881 0.000 -0.057) 0.883 1.082 ( 2.342 0.000 0.573) 2.411 1.104 ( 1.255 0.000 1.756) 2.159 1.194 ( -2.111 0.000 -1.343) 2.502 1.270 ( 0.452 0.000 -1.110) 1.198 1.302 ( -0.455 0.000 4.898) 4.919 1.346 ( 0.441 0.000 -0.111) 0.455 1.375 ( 1.575 0.000 -1.113) 1.929 1.379 ( 0.350 0.000 -0.395) 0.528 1.443 ( 1.332 0.000 2.883) 3.176 1.501 ( -0.114 0.000 -5.806) 5.808 1.515 ( -3.695 0.000 5.652) 6.753 1.581 ( -0.083 0.000 1.363) 1.365 1.585 ( 1.893 0.000 0.665) 2.007 1.640 ( 2.051 0.000 1.114) 2.334 1.801 ( 0.404 0.000 0.711) 0.818 1.848 ( -0.254 0.000 -1.931) 1.948 1.897 ( -0.344 0.000 1.288) 1.333 2.024 ( -2.581 0.000 -2.456) 3.563 2.047 ( 1.025 0.000 -1.034) 1.456 2.051 ( -1.611 0.000 -0.943) 1.866 2.166 ( -0.555 0.000 -0.030) 0.556 2.216 ( -0.491 0.000 -0.545) 0.734 2.246 ( 0.404 0.000 1.827) 1.871 2.283 ( 1.199 0.000 -1.045) 1.590 2.630 ( -0.998 0.000 -0.433) 1.088 2.673 ( -1.038 0.000 -0.016) 1.038 4.356 ( 0.751 0.000 -4.269) 4.335 4.362 ( -0.118 0.000 3.649) 3.651 4.897 ( -0.333 0.000 -0.621) 0.704 4.907 ( -0.287 0.000 0.933) 0.976 5.119 ( -1.579 0.000 1.660) 2.290 5.130 ( -0.535 0.000 0.884) 1.034 5.288 ( -0.609 0.000 -0.047) 0.611 5.334 ( -1.494 0.000 -3.407) 3.720 5.414 ( -1.912 0.000 0.463) 1.967 5.443 ( -0.814 0.000 -1.417) 1.635 5.448 ( -0.262 0.000 1.601) 1.623 5.532 ( 0.970 0.000 -1.361) 1.671 6.894 ( 1.908 0.000 -0.024) 1.908 6.923 ( 1.909 0.000 -0.883) 2.103 7.105 ( -5.490 0.000 0.390) 5.504 7.117 ( -4.665 0.000 1.263) 4.832 24.788 ( 1.727 0.000 0.187) 1.738 24.826 ( 1.649 0.000 1.351) 2.132 27.581 ( 4.114 0.000 -2.732) 4.939 27.610 ( 1.791 0.000 5.465) 5.751 ======================= Grid point 89 (43/63) ======================= q-point: ( 0.38 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 4.339 0.000 -4.504) 6.254 0.623 ( 1.297 0.000 0.646) 1.449 0.768 ( 1.253 0.000 5.026) 5.179 0.782 ( 1.357 0.000 2.124) 2.520 0.788 ( 3.002 0.000 3.992) 4.995 0.859 ( 2.062 0.000 -1.980) 2.859 0.967 ( 0.190 0.000 -2.675) 2.681 0.995 ( -0.007 0.000 -1.321) 1.321 1.106 ( -1.510 0.000 -0.253) 1.531 1.122 ( 0.082 0.000 0.495) 0.502 1.141 ( -0.618 0.000 -1.576) 1.693 1.238 ( -4.261 0.000 -0.473) 4.287 1.279 ( 0.581 0.000 -0.451) 0.735 1.365 ( -1.211 0.000 -1.221) 1.720 1.391 ( 1.582 0.000 2.008) 2.556 1.417 ( 2.795 0.000 -0.509) 2.841 1.464 ( 0.375 0.000 -1.251) 1.306 1.485 ( -1.921 0.000 6.441) 6.721 1.546 ( 4.256 0.000 1.134) 4.404 1.548 ( -2.420 0.000 -1.966) 3.118 1.642 ( 3.260 0.000 1.449) 3.568 1.705 ( 2.712 0.000 3.100) 4.118 1.801 ( 0.033 0.000 -2.214) 2.214 1.839 ( 0.578 0.000 -1.427) 1.539 1.913 ( -0.225 0.000 3.753) 3.759 1.951 ( -3.077 0.000 -3.078) 4.352 2.009 ( -1.978 0.000 -0.966) 2.202 2.056 ( 0.421 0.000 -1.698) 1.749 2.152 ( -0.721 0.000 -0.001) 0.721 2.198 ( -0.806 0.000 -1.019) 1.299 2.264 ( 0.474 0.000 1.731) 1.795 2.297 ( 0.865 0.000 -1.069) 1.375 2.618 ( 0.126 0.000 -0.353) 0.374 2.649 ( -1.399 0.000 0.169) 1.409 4.365 ( 2.064 0.000 -3.140) 3.758 4.368 ( -1.005 0.000 2.554) 2.745 4.897 ( 0.534 0.000 -0.354) 0.641 4.911 ( -0.041 0.000 0.969) 0.970 5.105 ( -0.782 0.000 2.736) 2.846 5.138 ( 0.550 0.000 2.104) 2.174 5.267 ( -0.977 0.000 -1.692) 1.954 5.284 ( -1.598 0.000 -4.025) 4.331 5.386 ( -1.231 0.000 0.675) 1.404 5.405 ( -1.614 0.000 -0.461) 1.679 5.466 ( 0.598 0.000 1.050) 1.208 5.534 ( 0.078 0.000 -1.699) 1.701 6.928 ( 1.461 0.000 0.048) 1.461 6.952 ( 1.478 0.000 -0.411) 1.534 7.017 ( -3.960 0.000 1.198) 4.137 7.043 ( -2.895 0.000 -0.091) 2.897 24.830 ( 2.298 0.000 0.134) 2.302 24.856 ( 0.409 0.000 1.635) 1.686 27.642 ( 3.591 0.000 -2.505) 4.378 27.647 ( -0.686 0.000 4.357) 4.411 ======================= Grid point 90 (44/63) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -4.575 0.000 2.795) 5.362 0.664 ( 3.094 0.000 -3.089) 4.372 0.792 ( 0.371 0.000 3.109) 3.131 0.801 ( -3.061 0.000 5.810) 6.567 0.828 ( -0.591 0.000 4.183) 4.225 0.908 ( 3.234 0.000 -3.356) 4.660 0.956 ( -0.723 0.000 0.115) 0.732 0.974 ( -1.477 0.000 -3.390) 3.698 1.053 ( -2.871 0.000 1.116) 3.080 1.120 ( 3.082 0.000 -2.993) 4.296 1.155 ( 0.459 0.000 0.425) 0.626 1.174 ( -1.741 0.000 -0.455) 1.800 1.294 ( 0.756 0.000 2.153) 2.282 1.330 ( -2.128 0.000 -1.274) 2.480 1.423 ( 0.355 0.000 1.934) 1.967 1.459 ( 1.245 0.000 -0.238) 1.268 1.466 ( 0.602 0.000 0.664) 0.896 1.479 ( -3.494 0.000 -1.604) 3.845 1.512 ( 1.380 0.000 4.068) 4.296 1.595 ( 1.395 0.000 -2.541) 2.899 1.721 ( 2.877 0.000 1.663) 3.323 1.748 ( -0.969 0.000 0.810) 1.263 1.805 ( 2.463 0.000 -0.893) 2.620 1.845 ( -1.244 0.000 -2.581) 2.865 1.888 ( -3.429 0.000 1.534) 3.756 1.908 ( 2.499 0.000 -0.944) 2.671 1.994 ( 0.676 0.000 0.724) 0.990 2.040 ( -0.671 0.000 -3.326) 3.393 2.151 ( 0.474 0.000 1.189) 1.280 2.180 ( -0.247 0.000 -1.506) 1.526 2.277 ( -0.061 0.000 1.225) 1.226 2.304 ( 0.408 0.000 -1.099) 1.173 2.625 ( -1.026 0.000 0.092) 1.030 2.631 ( 1.215 0.000 -0.338) 1.261 4.349 ( -2.007 0.000 1.669) 2.610 4.397 ( 2.648 0.000 -2.650) 3.746 4.907 ( -0.840 0.000 0.435) 0.946 4.911 ( 0.916 0.000 -0.087) 0.920 5.126 ( 1.038 0.000 4.225) 4.351 5.171 ( 1.381 0.000 2.559) 2.908 5.229 ( -1.537 0.000 -4.521) 4.775 5.233 ( -1.260 0.000 -2.545) 2.840 5.375 ( -0.162 0.000 0.691) 0.710 5.385 ( -0.086 0.000 -0.188) 0.207 5.481 ( 0.114 0.000 1.682) 1.686 5.520 ( -0.484 0.000 -1.800) 1.864 6.950 ( 0.515 0.000 0.496) 0.715 6.958 ( -1.957 0.000 0.234) 1.971 6.982 ( 0.874 0.000 1.279) 1.549 7.008 ( -0.481 0.000 -0.541) 0.724 24.855 ( -1.301 0.000 1.279) 1.825 24.870 ( 1.439 0.000 -0.005) 1.439 27.635 ( -2.282 0.000 2.873) 3.669 27.696 ( 3.381 0.000 -2.633) 4.285 ======================= Grid point 91 (45/63) ======================= q-point: (-0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -6.413 0.000 4.123) 7.624 0.623 ( -6.147 0.000 0.983) 6.225 0.768 ( -4.319 0.000 3.436) 5.519 0.813 ( 2.092 0.000 1.675) 2.680 0.826 ( -1.068 0.000 2.028) 2.292 0.872 ( -5.525 0.000 -0.871) 5.593 0.907 ( -2.248 0.000 -3.442) 4.111 0.953 ( -0.504 0.000 2.564) 2.613 1.086 ( 4.213 0.000 2.450) 4.873 1.142 ( 0.143 0.000 -1.724) 1.730 1.143 ( -1.754 0.000 -0.720) 1.896 1.218 ( 5.212 0.000 0.326) 5.222 1.273 ( -2.670 0.000 -0.173) 2.675 1.329 ( 1.247 0.000 2.420) 2.722 1.399 ( -2.839 0.000 0.886) 2.974 1.404 ( -3.312 0.000 0.205) 3.318 1.461 ( -0.557 0.000 -0.803) 0.978 1.527 ( 4.218 0.000 1.681) 4.541 1.557 ( 1.230 0.000 0.907) 1.528 1.595 ( 0.686 0.000 -3.523) 3.589 1.683 ( -4.498 0.000 -2.197) 5.006 1.749 ( -1.397 0.000 0.419) 1.458 1.797 ( 0.275 0.000 -3.733) 3.743 1.820 ( -0.893 0.000 -0.063) 0.895 1.894 ( 3.113 0.000 2.195) 3.809 1.989 ( 3.914 0.000 -0.545) 3.952 2.002 ( -1.168 0.000 -2.813) 3.046 2.015 ( 0.548 0.000 1.271) 1.384 2.175 ( 0.541 0.000 -1.540) 1.632 2.181 ( 1.904 0.000 0.718) 2.035 2.273 ( -0.921 0.000 0.838) 1.246 2.300 ( -0.113 0.000 -1.441) 1.445 2.615 ( 0.064 0.000 -0.105) 0.123 2.655 ( 1.320 0.000 -0.397) 1.378 4.313 ( -2.421 0.000 1.556) 2.877 4.432 ( 2.362 0.000 -3.231) 4.003 4.891 ( -0.736 0.000 0.256) 0.779 4.924 ( 0.373 0.000 -0.274) 0.463 5.174 ( 0.805 0.000 2.289) 2.427 5.175 ( -0.655 0.000 -3.797) 3.853 5.199 ( -0.503 0.000 0.133) 0.520 5.224 ( 1.806 0.000 2.265) 2.897 5.390 ( 1.214 0.000 0.789) 1.448 5.397 ( 1.158 0.000 -0.226) 1.179 5.489 ( -0.340 0.000 2.318) 2.343 5.500 ( -0.552 0.000 -1.783) 1.866 6.923 ( -1.879 0.000 0.655) 1.990 6.942 ( -1.469 0.000 0.467) 1.541 7.022 ( 2.596 0.000 1.599) 3.048 7.027 ( 2.384 0.000 0.216) 2.394 24.825 ( -2.124 0.000 0.675) 2.228 24.879 ( -0.569 0.000 -0.268) 0.629 27.593 ( -3.293 0.000 2.110) 3.911 27.744 ( 3.134 0.000 -4.261) 5.289 ======================= Grid point 92 (46/63) ======================= q-point: (-0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( -5.315 0.000 6.598) 8.472 0.494 ( -7.575 0.000 3.774) 8.463 0.679 ( -5.609 0.000 0.458) 5.627 0.759 ( -5.698 0.000 3.555) 6.716 0.819 ( -0.500 0.000 1.809) 1.877 0.838 ( -0.578 0.000 -4.188) 4.228 0.862 ( -0.785 0.000 1.946) 2.098 0.950 ( -1.222 0.000 3.237) 3.460 1.081 ( -3.393 0.000 0.394) 3.416 1.127 ( -1.507 0.000 -0.137) 1.513 1.185 ( 3.211 0.000 -0.407) 3.237 1.251 ( 0.866 0.000 0.969) 1.299 1.304 ( 2.649 0.000 1.139) 2.884 1.349 ( -0.768 0.000 2.121) 2.255 1.350 ( -2.158 0.000 0.961) 2.362 1.383 ( 0.980 0.000 1.490) 1.783 1.442 ( -0.124 0.000 -2.208) 2.212 1.540 ( -2.292 0.000 -4.766) 5.288 1.557 ( -0.908 0.000 -1.853) 2.064 1.601 ( -2.016 0.000 -0.570) 2.095 1.658 ( 6.284 0.000 -0.318) 6.292 1.688 ( -3.224 0.000 -2.086) 3.840 1.805 ( 0.941 0.000 -2.082) 2.285 1.815 ( 0.292 0.000 0.658) 0.720 1.969 ( -0.574 0.000 -3.811) 3.854 1.970 ( 3.137 0.000 2.487) 4.003 2.021 ( -0.706 0.000 0.922) 1.161 2.031 ( 0.825 0.000 0.192) 0.847 2.183 ( 0.971 0.000 -1.237) 1.573 2.219 ( 1.584 0.000 -0.911) 1.827 2.255 ( -1.383 0.000 1.293) 1.894 2.287 ( -0.328 0.000 -1.813) 1.842 2.627 ( 1.210 0.000 -0.192) 1.225 2.673 ( 0.583 0.000 -0.110) 0.593 4.281 ( -1.628 0.000 2.531) 3.010 4.450 ( 1.487 0.000 -4.446) 4.688 4.886 ( 0.120 0.000 0.384) 0.403 4.922 ( -0.129 0.000 -0.537) 0.553 5.157 ( 0.522 0.000 -2.111) 2.174 5.158 ( -0.527 0.000 -1.681) 1.761 5.237 ( 0.829 0.000 5.255) 5.320 5.275 ( 2.350 0.000 1.342) 2.706 5.422 ( 1.499 0.000 -0.241) 1.518 5.423 ( 1.385 0.000 0.672) 1.540 5.486 ( 0.337 0.000 -1.782) 1.814 5.491 ( -0.768 0.000 2.428) 2.547 6.889 ( -1.944 0.000 0.584) 2.030 6.908 ( -2.178 0.000 0.533) 2.243 7.090 ( 3.333 0.000 1.538) 3.670 7.110 ( 5.459 0.000 2.131) 5.860 24.788 ( -1.695 0.000 0.247) 1.712 24.846 ( -2.348 0.000 -0.406) 2.383 27.534 ( -3.686 0.000 1.829) 4.115 27.753 ( 0.253 0.000 -7.613) 7.617 ======================= Grid point 93 (47/63) ======================= q-point: (-0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( -6.362 0.000 6.828) 9.333 0.386 ( -1.550 0.000 9.123) 9.253 0.573 ( -3.842 0.000 -2.956) 4.848 0.711 ( -0.780 0.000 0.508) 0.931 0.800 ( -1.424 0.000 1.974) 2.434 0.819 ( -0.929 0.000 1.954) 2.163 0.852 ( -1.350 0.000 2.596) 2.926 0.952 ( 0.069 0.000 2.771) 2.772 1.027 ( -2.183 0.000 0.281) 2.201 1.086 ( -2.323 0.000 0.686) 2.422 1.210 ( 0.818 0.000 -0.558) 0.990 1.289 ( 1.458 0.000 -0.485) 1.536 1.328 ( -0.653 0.000 0.489) 0.816 1.330 ( -1.673 0.000 -1.019) 1.959 1.339 ( 0.210 0.000 1.579) 1.593 1.418 ( 0.495 0.000 2.819) 2.862 1.443 ( 1.683 0.000 -2.607) 3.103 1.477 ( -0.487 0.000 -3.732) 3.764 1.525 ( -1.972 0.000 -0.386) 2.009 1.574 ( -0.514 0.000 -0.709) 0.876 1.606 ( -3.082 0.000 -1.746) 3.542 1.759 ( 3.053 0.000 -7.518) 8.114 1.812 ( 1.207 0.000 0.137) 1.215 1.832 ( 0.693 0.000 0.791) 1.051 1.930 ( -0.337 0.000 -2.499) 2.521 1.994 ( -2.164 0.000 0.592) 2.244 2.038 ( 2.289 0.000 2.249) 3.209 2.058 ( 1.747 0.000 1.712) 2.446 2.197 ( 1.009 0.000 -1.013) 1.430 2.222 ( -0.521 0.000 -0.980) 1.109 2.235 ( -1.497 0.000 1.394) 2.045 2.271 ( -0.255 0.000 -2.000) 2.016 2.655 ( 1.559 0.000 -0.196) 1.571 2.678 ( -0.096 0.000 0.498) 0.508 4.282 ( -0.076 0.000 3.773) 3.774 4.442 ( 0.434 0.000 -5.396) 5.413 4.898 ( 0.708 0.000 0.636) 0.951 4.924 ( 0.499 0.000 -0.160) 0.524 5.149 ( 0.132 0.000 -0.500) 0.517 5.164 ( 0.672 0.000 -1.095) 1.285 5.270 ( -0.338 0.000 5.168) 5.179 5.327 ( 2.757 0.000 -1.009) 2.936 5.442 ( 0.666 0.000 -0.209) 0.698 5.448 ( 0.895 0.000 0.286) 0.939 5.485 ( -0.767 0.000 1.530) 1.711 5.498 ( 1.354 0.000 -1.236) 1.834 6.861 ( -0.879 0.000 0.249) 0.913 6.870 ( -1.883 0.000 0.690) 2.005 7.164 ( 2.609 0.000 3.206) 4.134 7.242 ( 6.480 0.000 -0.533) 6.502 24.766 ( -0.595 0.000 0.164) 0.617 24.797 ( -2.168 0.000 -0.050) 2.169 27.479 ( -2.470 0.000 1.670) 2.982 27.654 ( -5.669 0.000 -7.716) 9.575 ======================= Grid point 94 (48/63) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 0.215 3.584 6.804) 7.693 0.435 ( 3.253 0.221 9.309) 9.864 0.530 ( 0.516 0.713 -3.834) 3.933 0.647 ( -2.197 -2.432 -8.353) 8.973 0.774 ( -1.258 -2.353 1.566) 3.094 0.815 ( 1.716 -1.727 -1.885) 3.079 0.912 ( -0.232 1.020 8.698) 8.760 0.957 ( 1.858 1.868 5.237) 5.862 1.006 ( 0.758 -0.048 1.036) 1.284 1.108 ( -1.463 2.962 -0.175) 3.308 1.209 ( -0.684 -0.791 -0.771) 1.300 1.234 ( -0.442 -2.009 -2.208) 3.018 1.322 ( 0.699 0.914 0.095) 1.154 1.328 ( 0.264 -0.879 0.555) 1.072 1.363 ( -1.395 0.699 1.228) 1.986 1.399 ( 0.329 0.925 -2.140) 2.354 1.451 ( -0.824 1.080 2.486) 2.833 1.479 ( 1.986 -0.509 0.192) 2.059 1.538 ( 0.162 0.335 -0.558) 0.671 1.572 ( -2.442 2.675 -0.543) 3.663 1.612 ( 0.622 1.787 -1.294) 2.293 1.678 ( -1.952 -1.952 -5.942) 6.552 1.824 ( 0.484 0.647 1.270) 1.505 1.864 ( 0.584 1.388 -1.636) 2.224 1.916 ( -0.899 -2.224 1.421) 2.788 1.952 ( 0.827 -1.313 -1.911) 2.461 2.051 ( 2.104 -2.464 1.425) 3.540 2.078 ( -1.043 -1.958 -1.205) 2.525 2.201 ( 0.825 0.653 1.207) 1.601 2.216 ( -1.433 1.126 -0.366) 1.859 2.263 ( -0.279 2.351 0.517) 2.423 2.288 ( 0.771 2.225 -1.496) 2.790 2.676 ( -0.454 0.246 0.371) 0.635 2.682 ( 0.667 0.229 -0.238) 0.744 4.316 ( 0.426 0.970 4.001) 4.139 4.409 ( -0.158 -0.492 -4.607) 4.636 4.919 ( 0.157 0.524 0.890) 1.045 4.931 ( -0.057 0.174 -0.118) 0.218 5.100 ( -1.780 -3.564 -0.357) 4.000 5.103 ( 1.436 -4.057 -0.785) 4.375 5.330 ( -0.652 3.064 3.081) 4.394 5.391 ( 1.520 1.621 -2.492) 3.339 5.443 ( -1.547 -0.047 0.990) 1.837 5.454 ( 0.626 -0.015 -0.121) 0.638 5.482 ( -0.233 -0.416 0.824) 0.952 5.509 ( 1.228 -0.326 -1.512) 1.975 6.822 ( 0.122 -1.861 0.543) 1.942 6.843 ( 0.332 -1.687 -1.382) 2.206 7.228 ( -0.425 1.494 4.328) 4.599 7.301 ( 0.066 -0.083 -2.207) 2.209 24.770 ( -0.056 0.305 0.410) 0.514 24.773 ( -0.385 0.320 0.132) 0.518 27.487 ( 1.122 1.299 1.120) 2.050 27.525 ( -2.597 0.109 -2.186) 3.396 ======================= Grid point 95 (49/63) ======================= q-point: ( 0.12 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 5.060 1.480 0.937) 5.355 0.543 ( 0.421 -1.650 4.482) 4.795 0.557 ( 1.499 -1.633 -3.412) 4.069 0.578 ( 4.719 2.341 -2.980) 6.053 0.752 ( -0.759 -2.246 0.926) 2.545 0.864 ( 2.996 -0.174 -1.319) 3.278 0.933 ( -0.489 -0.345 1.496) 1.612 0.999 ( 2.197 -1.285 0.507) 2.596 1.066 ( -0.220 3.145 -1.370) 3.437 1.096 ( 2.830 2.015 4.804) 5.929 1.206 ( 0.351 -1.336 1.580) 2.099 1.230 ( 0.739 0.121 -1.195) 1.410 1.308 ( -1.626 0.545 -1.199) 2.093 1.334 ( 0.339 -0.786 0.410) 0.949 1.358 ( 0.286 1.858 1.607) 2.473 1.409 ( 0.763 -0.487 -0.695) 1.141 1.438 ( -1.703 1.055 0.497) 2.064 1.508 ( -1.290 -0.150 -0.831) 1.542 1.519 ( 1.567 0.095 -1.238) 2.000 1.568 ( 0.460 0.595 3.877) 3.950 1.603 ( -0.684 0.416 0.799) 1.130 1.637 ( -0.137 0.881 -2.669) 2.814 1.814 ( -1.480 1.467 0.231) 2.097 1.856 ( 0.039 0.296 -1.278) 1.312 1.914 ( 0.144 0.175 0.494) 0.543 1.989 ( 2.779 -2.477 -1.407) 3.980 2.031 ( -2.136 -2.776 -1.542) 3.827 2.093 ( 0.922 -1.135 0.043) 1.463 2.186 ( -1.489 1.018 0.253) 1.822 2.222 ( 0.579 0.389 1.053) 1.263 2.246 ( -1.153 1.810 -0.029) 2.146 2.293 ( 0.362 1.790 -1.194) 2.181 2.661 ( -1.091 0.532 -0.107) 1.218 2.686 ( -0.258 -0.073 -0.199) 0.334 4.346 ( 0.433 0.842 3.673) 3.793 4.381 ( -0.118 0.201 -4.475) 4.481 4.916 ( -0.766 0.354 0.409) 0.938 4.921 ( -0.741 0.459 -0.098) 0.877 5.069 ( -1.146 -3.354 0.224) 3.551 5.135 ( 1.727 -3.675 -0.187) 4.065 5.314 ( -2.121 2.580 1.768) 3.779 5.375 ( -1.361 0.158 -2.046) 2.462 5.438 ( 0.278 0.698 0.397) 0.850 5.448 ( -1.249 -0.006 0.086) 1.252 5.467 ( -1.524 -0.551 0.629) 1.738 5.530 ( 1.667 0.275 -1.851) 2.506 6.837 ( 1.313 -1.635 -0.115) 2.101 6.867 ( 2.333 -2.023 -0.935) 3.227 7.194 ( -4.667 1.162 2.480) 5.412 7.250 ( -3.859 1.419 -0.412) 4.132 24.774 ( 0.676 0.675 0.374) 1.026 24.791 ( 1.490 0.240 0.707) 1.667 27.514 ( 2.084 0.126 -0.484) 2.143 27.543 ( 3.104 0.492 1.659) 3.554 ======================= Grid point 96 (50/63) ======================= q-point: ( 0.25 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 1.535 -4.675 -7.094) 8.633 0.547 ( 0.415 -3.353 0.148) 3.382 0.657 ( 6.209 -0.258 4.041) 7.413 0.699 ( 5.826 2.633 -0.161) 6.395 0.773 ( 2.080 1.605 2.916) 3.925 0.889 ( 0.381 1.980 -1.910) 2.778 0.939 ( 1.651 -1.890 -1.395) 2.871 1.042 ( 0.884 2.058 -2.327) 3.230 1.061 ( 2.054 -0.179 -0.415) 2.103 1.151 ( -0.621 0.965 1.789) 2.125 1.200 ( -3.082 0.598 -1.675) 3.559 1.237 ( 1.498 -0.862 2.349) 2.916 1.300 ( -0.023 -0.917 2.270) 2.448 1.342 ( 0.189 -1.218 0.560) 1.354 1.378 ( 0.598 0.933 0.751) 1.338 1.395 ( -0.131 1.809 -1.163) 2.155 1.423 ( 0.877 -0.845 0.895) 1.512 1.504 ( -0.602 0.314 -3.476) 3.542 1.531 ( 1.874 -0.842 0.850) 2.223 1.569 ( -2.233 1.686 5.553) 6.219 1.612 ( -0.867 0.576 -1.443) 1.780 1.654 ( 3.703 1.155 1.814) 4.282 1.799 ( -0.251 0.114 0.072) 0.285 1.850 ( -0.099 0.692 -1.618) 1.763 1.918 ( 0.014 0.942 0.939) 1.330 1.979 ( -2.151 -2.254 -1.510) 3.462 2.030 ( 1.727 -1.469 -0.872) 2.430 2.087 ( -1.210 1.384 -0.951) 2.070 2.166 ( -0.727 -0.053 0.537) 0.906 2.214 ( -1.045 0.043 -1.168) 1.568 2.245 ( 0.304 0.262 1.686) 1.733 2.291 ( 0.178 0.440 -1.160) 1.253 2.637 ( -1.097 0.625 -0.318) 1.302 2.671 ( -1.065 -0.219 -0.075) 1.090 4.362 ( 0.710 0.563 -3.244) 3.368 4.370 ( -0.054 0.627 2.521) 2.598 4.903 ( -0.347 0.478 -0.409) 0.719 4.911 ( -0.332 0.320 0.872) 0.986 5.059 ( -0.309 -2.426 1.352) 2.794 5.160 ( 0.870 -1.662 -0.013) 1.876 5.275 ( -2.064 0.688 -0.376) 2.207 5.334 ( -1.905 0.109 -1.373) 2.350 5.409 ( -2.098 -0.330 0.328) 2.149 5.434 ( -1.463 -0.670 -0.565) 1.706 5.458 ( 0.561 0.952 0.816) 1.373 5.544 ( 0.648 0.242 -1.773) 1.904 6.870 ( 1.962 -1.417 -0.197) 2.428 6.910 ( 2.229 -1.718 -0.524) 2.863 7.103 ( -4.941 1.497 1.005) 5.260 7.160 ( -5.030 1.857 0.424) 5.378 24.801 ( 1.760 1.081 0.445) 2.112 24.831 ( 1.774 0.362 1.254) 2.202 27.571 ( 3.609 -0.462 -0.987) 3.770 27.609 ( 1.979 -0.395 2.893) 3.527 ======================= Grid point 98 (51/63) ======================= q-point: ( 0.38 0.20 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 2.999 -6.233 -3.920) 7.950 0.542 ( -0.724 -6.724 1.422) 6.911 0.767 ( 2.707 2.023 -0.211) 3.386 0.807 ( 4.668 2.378 4.491) 6.901 0.837 ( 1.636 2.735 3.030) 4.398 0.895 ( 2.444 1.598 -3.960) 4.920 0.973 ( 1.984 -0.350 -0.734) 2.144 1.016 ( -2.517 2.153 -1.003) 3.460 1.078 ( -1.308 -1.910 -1.530) 2.775 1.115 ( -2.426 -1.660 -0.690) 3.019 1.143 ( -0.292 1.761 0.324) 1.814 1.274 ( 0.638 0.484 0.874) 1.185 1.283 ( -1.769 2.139 1.423) 3.119 1.355 ( -0.241 -1.405 -0.356) 1.470 1.386 ( 1.285 -1.195 1.016) 2.028 1.416 ( 0.849 0.912 1.214) 1.739 1.444 ( 0.520 -0.687 1.438) 1.676 1.501 ( 0.984 0.656 -1.683) 2.057 1.545 ( -2.071 0.017 -1.040) 2.317 1.559 ( 0.957 0.201 1.050) 1.434 1.622 ( 2.480 -0.057 2.142) 3.278 1.742 ( 3.907 1.030 1.815) 4.430 1.790 ( -0.723 0.328 -0.951) 1.239 1.837 ( 0.126 0.042 -1.852) 1.857 1.906 ( -2.192 -1.677 0.747) 2.859 1.953 ( 0.097 1.451 0.571) 1.562 2.041 ( -1.850 1.062 -1.292) 2.494 2.050 ( 0.143 0.622 -1.125) 1.294 2.156 ( -0.624 0.074 0.188) 0.656 2.189 ( -0.674 -0.593 -1.508) 1.755 2.259 ( 0.167 -0.412 1.718) 1.775 2.292 ( 0.577 -0.494 -1.164) 1.390 2.621 ( -0.186 0.303 -0.284) 0.456 2.647 ( -1.327 -0.233 0.045) 1.348 4.370 ( 1.812 0.482 -2.666) 3.259 4.374 ( -0.893 0.518 2.148) 2.383 4.903 ( 0.530 0.556 -0.179) 0.789 4.915 ( 0.020 0.321 1.085) 1.132 5.071 ( 0.455 -1.480 2.482) 2.925 5.173 ( 0.486 0.407 0.753) 0.984 5.234 ( -1.414 -1.340 -2.485) 3.157 5.287 ( -2.057 0.082 -1.588) 2.600 5.377 ( -1.246 -0.502 0.564) 1.457 5.403 ( -1.210 -0.398 -0.730) 1.468 5.473 ( 0.464 0.695 0.951) 1.265 5.537 ( -0.299 -0.095 -1.704) 1.732 6.905 ( 1.514 -1.210 0.100) 1.940 6.940 ( 0.950 -1.735 -0.473) 2.033 7.030 ( -2.667 2.040 0.939) 3.486 7.074 ( -3.543 1.657 0.124) 3.914 24.842 ( 2.064 1.015 0.386) 2.332 24.864 ( 0.613 0.570 1.478) 1.699 27.630 ( 2.249 -0.710 0.155) 2.363 27.644 ( 0.813 -0.473 1.170) 1.501 ======================= Grid point 99 (52/63) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -3.384 -6.749 2.917) 8.094 0.573 ( 2.622 -6.980 -3.085) 8.070 0.790 ( -1.384 0.989 3.325) 3.735 0.839 ( -2.802 1.981 1.130) 3.613 0.876 ( 0.591 2.685 3.052) 4.108 0.927 ( 0.990 1.380 -0.741) 1.853 0.980 ( -0.157 0.457 0.304) 0.570 0.985 ( -0.583 0.887 -0.868) 1.371 1.035 ( -3.040 -0.030 -0.797) 3.143 1.070 ( 1.653 -2.655 -2.690) 4.125 1.184 ( 2.511 2.857 2.597) 4.606 1.239 ( -1.901 3.378 -1.912) 4.322 1.295 ( 0.180 0.123 2.437) 2.447 1.335 ( -0.927 0.541 -1.366) 1.738 1.421 ( -0.572 -0.289 1.356) 1.500 1.432 ( 1.379 -1.772 1.280) 2.585 1.469 ( 1.242 -0.710 1.328) 1.951 1.484 ( -2.600 0.346 -0.657) 2.704 1.514 ( 0.245 0.642 1.195) 1.379 1.573 ( 0.656 -1.588 -2.148) 2.750 1.698 ( 3.283 -0.719 1.245) 3.584 1.743 ( -2.292 -2.014 -2.799) 4.141 1.816 ( 0.945 1.220 1.424) 2.100 1.834 ( -0.522 -0.537 -0.718) 1.037 1.893 ( 2.061 0.491 1.431) 2.556 1.944 ( -0.670 2.434 -2.356) 3.453 2.009 ( -0.099 1.602 0.959) 1.869 2.049 ( 0.103 0.602 -2.159) 2.244 2.147 ( -0.355 -0.260 0.840) 0.949 2.174 ( -0.005 -0.514 -1.456) 1.544 2.268 ( -0.155 -0.752 1.372) 1.572 2.297 ( 0.517 -0.685 -1.255) 1.520 2.625 ( -0.814 -0.036 -0.004) 0.815 2.628 ( 0.930 -0.212 -0.245) 0.985 4.358 ( -1.748 0.781 1.443) 2.397 4.399 ( 2.327 0.063 -2.263) 3.247 4.912 ( -0.596 0.507 0.690) 1.043 4.920 ( 0.738 0.740 -0.018) 1.045 5.103 ( 1.110 -1.493 3.418) 3.891 5.191 ( -1.129 -2.098 -4.239) 4.863 5.197 ( 1.365 1.044 2.091) 2.707 5.240 ( -1.775 0.164 -1.695) 2.460 5.369 ( 0.119 -0.418 0.627) 0.763 5.384 ( -0.165 -0.316 -0.690) 0.777 5.485 ( 0.106 0.420 1.489) 1.551 5.519 ( -0.602 -0.192 -1.516) 1.642 6.924 ( -0.137 -1.233 0.680) 1.415 6.941 ( 0.083 -1.375 -0.824) 1.605 7.014 ( -0.065 2.077 1.409) 2.511 7.030 ( -0.755 1.482 0.012) 1.663 24.866 ( -1.007 0.941 1.157) 1.799 24.877 ( 1.147 0.636 0.175) 1.323 27.634 ( -1.763 -0.060 2.223) 2.838 27.682 ( 2.661 -1.230 -2.149) 3.635 ======================= Grid point 100 (53/63) ======================= q-point: (-0.38 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( -5.639 -5.143 3.773) 8.514 0.576 ( -1.208 -5.475 -1.675) 5.851 0.730 ( -5.532 -0.242 3.985) 6.822 0.806 ( -1.299 -0.991 2.896) 3.325 0.863 ( -4.021 1.151 -0.374) 4.200 0.907 ( -3.693 0.246 -0.754) 3.777 0.922 ( -1.642 4.366 1.644) 4.946 0.991 ( -0.871 2.664 0.504) 2.848 1.037 ( 3.422 -2.717 1.811) 4.730 1.112 ( 1.508 -2.080 -0.287) 2.586 1.187 ( -1.907 2.203 -3.327) 4.422 1.252 ( 2.543 2.815 2.821) 4.728 1.287 ( -1.212 1.021 0.483) 1.657 1.336 ( 0.933 0.838 1.256) 1.775 1.390 ( -2.711 -0.783 0.088) 2.823 1.430 ( -1.854 1.694 0.701) 2.608 1.453 ( 0.044 -0.421 -0.563) 0.705 1.517 ( 2.331 -1.619 1.089) 3.040 1.532 ( 0.794 -1.490 -0.744) 1.845 1.569 ( 0.238 -1.717 -0.264) 1.754 1.678 ( -2.097 -0.414 -2.877) 3.584 1.741 ( 0.158 -1.172 0.386) 1.245 1.802 ( -1.166 0.106 -1.012) 1.548 1.819 ( -0.218 1.174 -0.771) 1.421 1.930 ( 1.649 2.120 -1.173) 2.931 1.981 ( 3.161 -0.624 -0.596) 3.277 2.017 ( 0.009 1.505 0.825) 1.716 2.038 ( 0.205 1.831 -1.330) 2.273 2.158 ( 1.012 -1.326 1.013) 1.951 2.174 ( 0.486 -0.800 -0.729) 1.186 2.266 ( -0.601 -0.389 0.991) 1.223 2.297 ( 0.193 -0.491 -1.630) 1.713 2.619 ( 0.320 0.360 -0.113) 0.495 2.650 ( 1.252 -0.485 -0.234) 1.363 4.326 ( -2.131 1.277 1.329) 2.817 4.430 ( 2.022 -0.465 -2.844) 3.520 4.898 ( -0.780 0.629 0.340) 1.058 4.930 ( 0.117 0.408 -0.261) 0.499 5.134 ( -0.199 -2.423 0.273) 2.447 5.155 ( -0.076 -2.097 -1.396) 2.521 5.209 ( -0.114 1.535 -0.411) 1.593 5.247 ( 2.285 1.049 2.227) 3.358 5.386 ( 1.255 -0.326 0.445) 1.371 5.392 ( 1.188 -0.480 -0.418) 1.348 5.493 ( -0.298 0.247 2.154) 2.189 5.499 ( -0.573 -0.043 -1.352) 1.469 6.905 ( -1.609 -0.877 0.100) 1.835 6.938 ( -0.722 -1.047 -0.240) 1.294 7.029 ( 1.689 1.547 0.976) 2.490 7.057 ( 2.533 1.534 1.601) 3.366 24.841 ( -1.898 1.360 0.559) 2.401 24.882 ( -0.733 0.290 -0.129) 0.799 27.597 ( -2.936 0.463 1.571) 3.362 27.715 ( 1.972 -2.533 -3.325) 4.622 ======================= Grid point 101 (54/63) ======================= q-point: (-0.25 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( -4.966 -4.036 6.557) 9.162 0.511 ( -5.394 0.924 2.359) 5.959 0.655 ( -3.783 -2.743 2.091) 5.119 0.748 ( -4.425 -1.655 -0.764) 4.786 0.818 ( -0.705 -0.711 2.664) 2.846 0.841 ( -3.126 -0.414 1.150) 3.356 0.891 ( -1.784 4.306 0.397) 4.678 0.965 ( -2.973 1.940 1.996) 4.073 1.076 ( -1.587 -0.186 -0.275) 1.621 1.122 ( -0.686 -1.779 2.661) 3.273 1.174 ( 3.068 0.004 0.507) 3.109 1.264 ( -0.511 1.048 -0.574) 1.299 1.316 ( -0.403 0.661 2.996) 3.094 1.337 ( -0.553 -0.939 0.094) 1.094 1.350 ( -0.128 0.711 0.649) 0.971 1.424 ( 0.397 1.878 0.127) 1.924 1.443 ( -0.077 0.203 -1.875) 1.888 1.491 ( -1.742 -1.134 -2.298) 3.099 1.563 ( 0.669 -0.352 -1.427) 1.615 1.597 ( 0.824 -1.738 0.265) 1.941 1.659 ( 2.502 0.087 -1.444) 2.890 1.700 ( -2.974 0.740 -1.948) 3.631 1.798 ( 0.573 0.097 -0.999) 1.156 1.826 ( 1.134 0.889 0.088) 1.443 1.955 ( 1.051 -0.583 0.576) 1.333 1.977 ( -0.841 -0.759 -4.071) 4.226 2.025 ( -0.926 0.653 -0.456) 1.221 2.057 ( 1.695 2.387 1.871) 3.474 2.176 ( 0.278 -1.011 -0.279) 1.085 2.200 ( 2.342 -1.217 0.158) 2.644 2.259 ( -0.509 0.570 0.943) 1.214 2.288 ( -0.082 -0.077 -1.725) 1.728 2.635 ( 1.306 0.656 -0.174) 1.472 2.669 ( 0.719 -0.342 0.016) 0.797 4.297 ( -1.581 1.566 2.164) 3.104 4.443 ( 1.057 -0.966 -3.770) 4.033 4.892 ( 0.103 0.563 0.442) 0.723 4.924 ( -0.297 0.027 -0.305) 0.427 5.110 ( -0.408 -2.046 -3.222) 3.838 5.153 ( -0.693 -2.791 0.753) 2.973 5.240 ( 2.222 2.170 2.323) 3.879 5.306 ( 2.538 1.456 1.529) 3.302 5.418 ( 1.789 -0.388 -0.388) 1.871 5.420 ( 1.523 -0.233 0.475) 1.612 5.482 ( -0.359 -0.141 -0.846) 0.929 5.498 ( -0.522 0.120 2.026) 2.095 6.868 ( -2.075 -0.964 -0.086) 2.289 6.908 ( -2.001 -0.784 -0.260) 2.165 7.093 ( 3.811 1.168 1.629) 4.306 7.139 ( 4.716 1.513 2.499) 5.547 24.805 ( -1.726 1.441 0.087) 2.251 24.849 ( -2.387 0.189 -0.301) 2.413 27.541 ( -3.353 0.825 1.242) 3.670 27.710 ( -0.556 -3.649 -5.473) 6.601 ======================= Grid point 102 (55/63) ======================= q-point: (-0.12 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( -0.083 -1.915 9.810) 9.996 0.417 ( -5.433 3.031 5.901) 8.575 0.583 ( -3.844 0.328 -1.132) 4.021 0.702 ( 0.269 -3.927 -4.419) 5.918 0.784 ( -1.446 -0.898 -2.360) 2.910 0.818 ( -1.692 0.848 6.263) 6.543 0.899 ( 0.542 -1.750 3.061) 3.567 0.907 ( -3.172 3.710 5.467) 7.329 1.026 ( -2.053 0.308 -1.106) 2.352 1.125 ( -0.988 1.098 3.142) 3.472 1.229 ( 0.223 1.273 -0.146) 1.301 1.247 ( -0.154 -1.458 -1.004) 1.777 1.305 ( 0.647 -2.220 1.054) 2.541 1.324 ( -0.998 -0.563 -0.048) 1.147 1.375 ( -0.073 1.001 2.084) 2.313 1.421 ( -0.873 -0.277 -1.619) 1.860 1.436 ( 1.588 0.344 -2.056) 2.620 1.462 ( -0.805 1.668 0.291) 1.875 1.559 ( -0.127 0.383 -2.668) 2.698 1.593 ( -0.141 1.635 -0.029) 1.641 1.631 ( -2.303 2.467 -2.130) 3.991 1.717 ( 2.477 -3.670 -4.308) 6.178 1.805 ( 0.631 0.351 0.285) 0.776 1.847 ( 0.913 0.764 -0.604) 1.335 1.930 ( -1.369 -0.571 -1.413) 2.049 1.987 ( -2.159 -0.069 -1.333) 2.538 1.994 ( 2.186 -2.582 1.855) 3.858 2.089 ( 0.479 0.925 0.613) 1.208 2.182 ( 0.449 -0.660 0.605) 1.002 2.235 ( 0.752 0.490 -1.019) 1.357 2.255 ( -0.017 1.644 0.210) 1.657 2.283 ( 0.314 1.023 -0.630) 1.241 2.662 ( 1.375 0.570 -0.231) 1.507 2.678 ( 0.079 -0.017 0.481) 0.488 4.293 ( -0.291 1.301 3.455) 3.703 4.433 ( 0.198 -1.061 -4.259) 4.393 4.905 ( 0.685 0.563 0.718) 1.141 4.925 ( 0.430 0.014 0.125) 0.448 5.093 ( 0.320 -2.974 -2.084) 3.645 5.134 ( -1.438 -3.181 -0.034) 3.491 5.300 ( 1.975 2.682 3.050) 4.516 5.357 ( 2.379 1.805 -0.471) 3.023 5.443 ( 0.588 0.111 -0.098) 0.606 5.448 ( 1.183 -0.021 0.135) 1.191 5.481 ( -0.175 -0.521 1.002) 1.143 5.495 ( 0.214 -0.361 -0.157) 0.448 6.832 ( -1.368 -1.475 0.179) 2.020 6.866 ( -1.812 -1.088 -0.649) 2.210 7.177 ( 3.087 1.393 3.140) 4.618 7.252 ( 5.030 0.396 0.492) 5.069 24.778 ( -0.991 0.954 -0.011) 1.375 24.800 ( -2.169 0.222 -0.010) 2.181 27.491 ( -1.987 1.162 0.947) 2.489 27.627 ( -4.479 -2.312 -5.437) 7.414 ======================= Grid point 103 (56/63) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 0.391 3.206 5.144) 6.074 0.487 ( 2.727 4.619 5.564) 7.728 0.526 ( -0.225 -2.107 -0.826) 2.274 0.577 ( 0.561 -4.111 -1.809) 4.526 0.738 ( -0.904 -0.101 -1.238) 1.536 0.770 ( 0.420 -2.461 -3.226) 4.079 0.929 ( 0.750 1.859 3.122) 3.710 0.977 ( 0.041 -2.334 -0.418) 2.371 1.044 ( 0.294 4.431 7.166) 8.431 1.117 ( -0.710 -2.278 2.236) 3.270 1.210 ( -1.013 0.784 0.021) 1.281 1.219 ( -0.398 0.249 -0.446) 0.648 1.303 ( 0.331 -0.642 1.157) 1.364 1.313 ( 0.670 -1.227 0.188) 1.411 1.393 ( 0.581 2.244 0.918) 2.493 1.432 ( 0.114 -0.776 -2.060) 2.204 1.471 ( 0.234 2.051 0.653) 2.165 1.484 ( 0.084 0.878 1.392) 1.648 1.542 ( -0.479 0.680 0.209) 0.858 1.589 ( -2.797 -2.851 -3.877) 5.566 1.635 ( -1.297 1.495 -0.939) 2.191 1.652 ( 0.639 -0.085 -2.372) 2.458 1.851 ( 0.458 0.826 0.918) 1.317 1.865 ( 0.528 -0.998 0.436) 1.210 1.904 ( 1.863 1.922 0.170) 2.683 1.947 ( -0.912 -0.092 -3.216) 3.345 1.998 ( 1.439 -1.536 1.188) 2.417 2.027 ( -2.022 -2.750 -1.636) 3.785 2.221 ( 0.563 0.934 0.665) 1.277 2.230 ( -0.468 0.119 -0.328) 0.584 2.305 ( -0.077 1.534 0.805) 1.734 2.317 ( 0.546 0.404 -0.275) 0.733 2.682 ( -0.134 0.276 0.267) 0.407 2.685 ( 0.264 -0.011 -0.039) 0.267 4.350 ( 0.411 2.163 1.990) 2.968 4.390 ( 0.144 -1.493 -1.615) 2.204 4.930 ( 0.059 0.361 1.067) 1.128 4.933 ( 0.040 -0.035 0.760) 0.762 5.040 ( 0.107 -1.553 -1.697) 2.303 5.044 ( -0.867 -1.713 -1.898) 2.700 5.384 ( -0.574 2.125 2.115) 3.053 5.411 ( -0.328 -0.193 -0.018) 0.381 5.445 ( -0.075 0.461 0.359) 0.589 5.453 ( 0.694 -0.148 -0.123) 0.720 5.476 ( 0.083 0.088 0.161) 0.201 5.492 ( 1.019 -1.201 -1.096) 1.919 6.798 ( 0.137 -0.340 -0.554) 0.664 6.809 ( 0.083 -1.332 -1.595) 2.080 7.262 ( -0.279 1.643 3.111) 3.529 7.290 ( 0.047 -1.036 0.652) 1.225 24.777 ( -0.290 0.272 0.412) 0.572 24.778 ( -0.315 0.113 0.271) 0.431 27.511 ( 0.564 0.912 -0.265) 1.105 27.523 ( -1.105 -0.341 -1.324) 1.758 ======================= Grid point 104 (57/63) ======================= q-point: ( 0.12 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -2.721 -0.569 -4.674) 5.438 0.510 ( -1.208 -1.408 2.578) 3.176 0.541 ( 4.861 3.090 1.023) 5.850 0.602 ( 4.725 -1.699 -1.062) 5.133 0.753 ( 3.375 2.941 0.666) 4.525 0.826 ( 4.881 -3.276 -1.473) 6.061 0.952 ( -0.359 1.399 -0.602) 1.565 0.976 ( 1.634 -1.109 0.345) 2.004 1.097 ( -0.719 -0.369 1.470) 1.677 1.099 ( 0.176 -0.021 4.249) 4.253 1.223 ( 1.329 1.558 1.843) 2.755 1.236 ( 1.658 0.278 0.539) 1.765 1.304 ( -0.614 0.116 -0.877) 1.077 1.321 ( -0.169 -1.000 -0.704) 1.235 1.402 ( -0.456 1.777 0.256) 1.852 1.410 ( -0.178 0.586 -1.447) 1.571 1.453 ( -1.291 0.750 0.259) 1.515 1.485 ( -1.263 -1.971 -0.977) 2.537 1.547 ( -0.186 1.888 2.263) 2.953 1.570 ( 1.446 -0.423 2.570) 2.979 1.613 ( 0.019 0.715 0.281) 0.769 1.635 ( -0.787 -1.004 -1.457) 1.936 1.858 ( -0.694 2.773 -0.243) 2.869 1.878 ( 0.389 1.713 -1.850) 2.551 1.919 ( -0.772 -0.749 -1.286) 1.676 1.929 ( 1.816 -3.085 -1.229) 3.785 1.996 ( 0.089 0.500 0.192) 0.543 2.044 ( 1.856 -3.123 1.106) 3.798 2.211 ( -1.285 1.143 -0.239) 1.736 2.225 ( -0.360 -0.246 0.230) 0.493 2.290 ( -1.396 1.986 0.083) 2.429 2.313 ( -0.736 -0.093 -0.640) 0.980 2.673 ( -0.846 0.570 -0.010) 1.020 2.682 ( -0.544 -0.317 -0.119) 0.641 4.368 ( 0.420 1.109 1.347) 1.795 4.382 ( 0.123 -0.200 -2.128) 2.141 4.924 ( -0.836 0.388 0.534) 1.065 4.927 ( -0.785 0.124 0.336) 0.863 5.027 ( 0.098 -0.503 -0.354) 0.623 5.055 ( 1.514 -3.152 -0.249) 3.506 5.362 ( -2.329 1.595 1.276) 3.097 5.377 ( -2.166 -0.119 0.048) 2.170 5.446 ( -1.550 0.190 0.042) 1.562 5.452 ( -1.026 -0.228 -0.072) 1.054 5.472 ( 0.652 1.642 -0.357) 1.802 5.512 ( 1.633 -1.826 -1.555) 2.901 6.815 ( 1.755 -0.310 -0.483) 1.846 6.827 ( 2.181 -1.490 -0.815) 2.764 7.229 ( -4.010 1.864 1.717) 4.744 7.257 ( -3.455 -0.662 0.569) 3.564 24.788 ( 1.169 0.590 0.638) 1.457 24.794 ( 1.474 -0.037 0.707) 1.635 27.525 ( 1.712 0.838 -0.377) 1.943 27.542 ( 2.306 -0.588 0.347) 2.405 ======================= Grid point 105 (58/63) ======================= q-point: ( 0.25 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( -1.139 -1.347 -5.422) 5.702 0.458 ( -2.951 -3.969 -0.845) 5.017 0.681 ( 8.032 2.297 0.636) 8.378 0.720 ( 6.900 -0.863 0.359) 6.963 0.841 ( 3.822 3.876 0.546) 5.471 0.900 ( 2.973 -1.941 -1.981) 4.066 0.936 ( 0.060 3.056 -0.961) 3.204 1.018 ( 1.887 -3.838 0.391) 4.295 1.088 ( 0.145 1.871 -0.101) 1.879 1.126 ( -0.745 -1.926 1.959) 2.847 1.221 ( -2.801 1.355 -1.291) 3.369 1.241 ( -1.270 -0.252 1.720) 2.152 1.292 ( 0.866 0.735 0.213) 1.156 1.318 ( 0.423 -1.441 0.527) 1.591 1.393 ( -0.341 0.777 -0.135) 0.859 1.407 ( 0.124 -0.508 0.034) 0.524 1.448 ( 1.005 2.549 0.701) 2.828 1.498 ( 1.135 -2.140 1.945) 3.106 1.531 ( -1.108 2.160 -0.694) 2.524 1.574 ( -1.700 -1.539 0.211) 2.303 1.637 ( 0.981 1.778 1.162) 2.340 1.662 ( 3.410 -0.534 1.131) 3.633 1.821 ( -1.301 2.089 -0.942) 2.636 1.871 ( -1.849 -1.346 -1.839) 2.934 1.900 ( 0.611 1.145 -0.058) 1.298 1.957 ( 1.084 -2.391 -1.348) 2.951 2.019 ( 1.235 1.986 1.460) 2.757 2.074 ( 0.665 -2.493 0.723) 2.680 2.180 ( -1.554 1.520 -0.313) 2.196 2.208 ( -1.222 -0.952 -0.745) 1.719 2.266 ( -0.843 1.547 0.169) 1.769 2.290 ( -0.852 -0.644 -0.894) 1.393 2.651 ( -1.209 0.717 -0.191) 1.419 2.664 ( -1.158 -0.517 -0.153) 1.278 4.375 ( 0.431 0.607 -1.807) 1.954 4.380 ( 0.091 0.196 0.839) 0.866 4.913 ( -0.396 0.405 0.173) 0.592 4.916 ( -0.410 0.079 0.643) 0.767 5.040 ( 0.939 0.720 0.776) 1.415 5.088 ( 1.791 -3.765 -0.115) 4.171 5.313 ( -2.865 1.845 0.058) 3.409 5.334 ( -2.366 -0.325 -0.089) 2.390 5.407 ( -2.051 0.285 -0.157) 2.076 5.419 ( -1.700 -0.759 -0.368) 1.898 5.487 ( 0.690 1.886 -0.270) 2.026 5.527 ( 0.596 -1.761 -1.410) 2.334 6.854 ( 2.258 0.018 -0.232) 2.270 6.871 ( 2.334 -1.601 -0.275) 2.844 7.146 ( -4.660 2.142 0.693) 5.175 7.174 ( -4.826 -0.462 0.393) 4.864 24.824 ( 1.883 0.974 0.842) 2.281 24.835 ( 1.931 -0.113 1.076) 2.213 27.573 ( 2.854 0.612 -0.130) 2.922 27.592 ( 2.243 -1.111 0.860) 2.647 ======================= Grid point 107 (59/63) ======================= q-point: ( 0.38 0.40 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 0.366 -3.282 -1.960) 3.840 0.420 ( 0.439 -4.144 -1.655) 4.483 0.825 ( 5.049 2.868 -1.543) 6.008 0.852 ( 5.029 1.462 3.047) 6.059 0.876 ( 1.990 0.681 -2.478) 3.250 0.910 ( 0.297 -0.769 -2.750) 2.870 0.969 ( 1.232 1.837 2.130) 3.071 1.028 ( -2.566 -2.250 -1.096) 3.584 1.062 ( -1.890 0.616 -0.397) 2.027 1.078 ( -1.869 -1.264 -1.431) 2.671 1.198 ( 0.989 3.382 2.242) 4.177 1.265 ( 1.932 -2.447 3.571) 4.740 1.305 ( -0.742 0.444 2.537) 2.681 1.321 ( -0.788 -0.900 0.912) 1.504 1.385 ( -0.290 0.895 0.057) 0.943 1.409 ( -0.202 -1.174 0.929) 1.511 1.469 ( 0.654 2.487 -1.181) 2.830 1.510 ( 0.637 -0.308 -2.274) 2.382 1.539 ( 0.456 -1.084 0.182) 1.190 1.542 ( -0.085 -0.446 -1.226) 1.308 1.661 ( 0.682 3.085 1.916) 3.695 1.719 ( 1.211 -2.252 -0.013) 2.557 1.810 ( 0.623 0.729 -1.046) 1.419 1.834 ( -0.633 -1.408 -1.682) 2.283 1.903 ( -0.374 2.710 1.618) 3.179 1.960 ( -0.058 -1.791 0.213) 1.804 2.046 ( 0.696 1.482 0.794) 1.819 2.075 ( -0.590 -0.312 -0.772) 1.020 2.155 ( -0.845 0.634 0.171) 1.070 2.178 ( -1.028 -0.943 -1.337) 1.933 2.259 ( -0.194 0.629 0.485) 0.818 2.278 ( 0.071 -0.947 -0.961) 1.351 2.629 ( -0.748 0.475 -0.211) 0.910 2.640 ( -1.133 -0.476 -0.139) 1.236 4.380 ( 0.889 0.407 -1.184) 1.535 4.383 ( -0.243 0.190 0.743) 0.805 4.915 ( 0.430 0.525 0.534) 0.863 4.920 ( 0.240 0.047 1.134) 1.160 5.066 ( 1.134 1.182 0.866) 1.853 5.117 ( 1.468 -3.621 -1.109) 4.062 5.258 ( -2.464 1.909 -0.137) 3.120 5.284 ( -2.501 -0.579 -0.429) 2.603 5.374 ( -1.114 0.307 -0.230) 1.178 5.388 ( -1.075 -0.922 -0.789) 1.621 5.494 ( 0.177 1.350 0.136) 1.369 5.523 ( -0.245 -1.249 -1.047) 1.648 6.892 ( 1.537 0.036 -0.039) 1.538 6.906 ( 1.236 -1.321 -0.251) 1.826 7.073 ( -2.803 1.750 0.561) 3.352 7.092 ( -3.409 -0.032 0.296) 3.422 24.863 ( 1.584 0.888 0.827) 1.995 24.872 ( 1.071 0.079 1.178) 1.594 27.622 ( 1.921 0.017 0.198) 1.931 27.631 ( 1.354 -0.716 0.331) 1.567 ======================= Grid point 108 (60/63) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( -0.875 -2.161 0.463) 2.377 0.439 ( 1.580 -5.201 -2.713) 6.075 0.824 ( -2.844 2.096 1.222) 3.739 0.856 ( -3.574 -0.496 -1.511) 3.912 0.922 ( 0.247 1.496 1.685) 2.267 0.933 ( 1.030 -0.380 1.276) 1.684 0.974 ( -0.863 -0.365 0.721) 1.182 0.980 ( -0.765 -0.767 -0.277) 1.118 1.049 ( 1.226 1.022 -0.458) 1.661 1.060 ( 0.127 0.364 -1.209) 1.269 1.248 ( 1.339 3.382 3.020) 4.728 1.288 ( -0.786 1.607 -0.568) 1.877 1.294 ( -1.427 -0.491 3.310) 3.638 1.332 ( 2.424 -1.987 -0.162) 3.138 1.392 ( 0.098 -0.531 1.539) 1.631 1.407 ( -0.227 -1.112 0.911) 1.456 1.469 ( 0.133 0.907 -1.109) 1.439 1.490 ( -1.006 -0.317 -2.132) 2.379 1.530 ( -1.074 0.852 0.608) 1.500 1.548 ( 0.039 -0.799 -0.958) 1.248 1.693 ( 1.654 0.135 0.637) 1.777 1.707 ( -1.182 -1.255 -0.647) 1.841 1.814 ( -0.043 -0.126 -1.410) 1.416 1.824 ( 0.548 -0.886 -2.015) 2.269 1.929 ( 1.994 2.535 2.555) 4.114 1.967 ( 0.573 -0.602 -0.465) 0.952 2.047 ( -0.583 1.609 -0.008) 1.711 2.059 ( -0.051 0.307 -1.046) 1.091 2.144 ( -0.663 0.204 0.627) 0.935 2.160 ( -0.393 -0.976 -0.534) 1.180 2.261 ( 0.110 0.322 0.342) 0.483 2.278 ( 0.439 -1.127 -1.113) 1.643 2.624 ( -0.298 -0.062 -0.110) 0.323 2.624 ( 0.279 -0.133 -0.141) 0.339 4.377 ( -0.687 1.033 0.533) 1.350 4.395 ( 1.049 -0.579 -1.004) 1.563 4.925 ( -0.340 0.661 1.136) 1.358 4.932 ( 0.325 0.164 0.717) 0.804 5.089 ( 0.919 0.616 0.371) 1.167 5.129 ( 0.703 -2.958 -2.885) 4.192 5.229 ( -0.398 1.234 1.212) 1.775 5.242 ( -1.349 -0.072 0.010) 1.351 5.364 ( 0.194 0.030 -0.165) 0.256 5.372 ( -0.022 -0.711 -0.861) 1.117 5.497 ( -0.135 0.684 0.655) 0.957 5.510 ( -0.494 -0.615 -0.584) 0.981 6.910 ( 0.179 -0.161 -0.023) 0.242 6.917 ( 0.358 -0.833 -0.677) 1.131 7.047 ( -0.385 1.026 1.053) 1.520 7.052 ( -0.766 0.528 0.615) 1.115 24.885 ( -0.326 0.674 0.884) 1.158 24.888 ( 0.459 0.295 0.544) 0.771 27.637 ( -0.494 0.483 0.712) 0.992 27.655 ( 1.104 -1.252 -0.910) 1.901 ======================= Grid point 109 (61/63) ======================= q-point: (-0.38 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( -2.616 0.085 0.541) 2.672 0.443 ( 0.535 -6.321 -2.446) 6.798 0.750 ( -6.140 1.474 4.416) 7.705 0.779 ( -4.321 -1.458 4.119) 6.145 0.890 ( -4.307 1.352 -0.560) 4.549 0.908 ( -4.102 -0.330 -0.569) 4.154 0.981 ( 1.838 1.113 3.446) 4.062 0.999 ( 2.765 -1.052 1.777) 3.451 1.043 ( -1.177 2.307 -1.306) 2.901 1.078 ( 0.015 -1.267 -1.356) 1.856 1.228 ( -2.118 2.361 -0.475) 3.207 1.280 ( -0.928 -2.039 2.425) 3.301 1.315 ( 0.351 2.904 0.489) 2.966 1.355 ( -0.355 -0.790 -0.745) 1.142 1.383 ( -0.315 1.993 0.711) 2.140 1.433 ( 1.049 -1.645 -0.607) 2.043 1.459 ( -0.238 0.538 -0.300) 0.661 1.475 ( 1.046 -1.541 0.282) 1.884 1.521 ( 0.266 -0.053 0.558) 0.621 1.534 ( -1.008 -1.287 0.934) 1.883 1.685 ( -0.686 1.115 -0.749) 1.508 1.713 ( -0.229 -1.467 -0.043) 1.486 1.808 ( 0.687 1.131 -1.621) 2.092 1.835 ( 1.328 -0.641 -1.362) 2.007 1.959 ( -0.431 1.006 -2.902) 3.101 1.972 ( 0.704 -0.299 -0.463) 0.894 2.052 ( 0.868 1.522 0.803) 1.928 2.067 ( 1.222 0.413 -0.285) 1.321 2.138 ( -0.147 -0.066 1.699) 1.706 2.153 ( -0.237 -1.101 0.493) 1.230 2.265 ( 0.252 0.375 0.047) 0.454 2.281 ( 0.436 -0.982 -1.289) 1.678 2.627 ( 0.739 0.456 -0.043) 0.869 2.638 ( 1.058 -0.602 -0.026) 1.217 4.362 ( -1.066 2.202 0.415) 2.482 4.406 ( 0.660 -1.865 -1.322) 2.379 4.914 ( -0.943 0.930 0.611) 1.459 4.931 ( -0.714 -0.515 0.337) 0.943 5.102 ( 0.294 -0.266 -0.921) 1.002 5.118 ( 0.066 -1.525 -3.064) 3.423 5.241 ( 1.043 1.453 1.419) 2.283 5.258 ( 2.101 -0.088 2.082) 2.959 5.379 ( 1.361 -0.290 -0.150) 1.399 5.380 ( 1.256 -0.466 -0.589) 1.464 5.496 ( -0.527 0.067 1.156) 1.272 5.498 ( -0.586 -0.104 -0.089) 0.602 6.898 ( -1.093 0.251 -0.643) 1.293 6.913 ( -0.584 -1.143 -0.894) 1.564 7.063 ( 1.643 1.377 1.472) 2.600 7.076 ( 2.204 0.155 1.766) 2.829 24.869 ( -1.501 1.231 0.361) 1.975 24.884 ( -1.105 -0.243 0.140) 1.140 27.616 ( -1.862 1.495 0.237) 2.399 27.659 ( -0.138 -2.659 -1.489) 3.051 ======================= Grid point 110 (62/63) ======================= q-point: (-0.25 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( -1.031 3.443 2.942) 4.644 0.455 ( 1.958 -6.662 -0.711) 6.980 0.637 ( -7.822 2.273 4.177) 9.155 0.700 ( -6.256 -3.174 2.817) 7.559 0.819 ( -2.383 1.090 1.884) 3.228 0.838 ( -2.926 -0.465 2.932) 4.168 0.970 ( -3.195 3.192 -2.858) 5.345 1.014 ( -3.271 1.415 2.264) 4.222 1.052 ( 0.730 -1.521 -0.009) 1.687 1.077 ( 1.363 -1.752 4.235) 4.781 1.209 ( 0.914 3.109 0.525) 3.283 1.275 ( -0.232 -1.734 -0.418) 1.799 1.297 ( -1.723 -0.626 0.875) 2.031 1.315 ( -2.935 -0.942 0.555) 3.132 1.385 ( -0.199 2.079 0.240) 2.102 1.416 ( -0.790 -1.102 -1.467) 1.998 1.478 ( 1.413 2.439 -1.062) 3.012 1.514 ( -0.295 1.635 0.928) 1.903 1.534 ( 2.427 -2.087 -0.178) 3.205 1.558 ( 2.823 -1.799 0.872) 3.459 1.665 ( -0.761 0.810 -1.209) 1.642 1.690 ( -1.233 -1.358 -1.596) 2.431 1.823 ( 1.266 2.255 -1.386) 2.934 1.853 ( 0.887 0.608 -0.136) 1.084 1.931 ( -0.804 -0.842 -2.357) 2.629 1.951 ( -1.826 -1.778 -1.035) 2.751 2.054 ( -0.759 2.051 -1.665) 2.749 2.089 ( 0.451 -0.486 -0.439) 0.795 2.157 ( 1.053 0.468 1.851) 2.180 2.182 ( 2.444 -1.123 1.779) 3.225 2.272 ( 0.488 0.591 0.086) 0.771 2.282 ( 0.493 -0.423 -0.852) 1.072 2.648 ( 1.282 0.608 0.045) 1.420 2.660 ( 1.028 -0.534 0.165) 1.170 4.344 ( -1.017 2.955 0.887) 3.248 4.405 ( 0.015 -2.715 -1.462) 3.084 4.905 ( -0.123 0.672 0.650) 0.942 4.918 ( -0.432 -0.549 0.429) 0.820 5.086 ( -0.494 -0.099 -3.225) 3.264 5.104 ( -0.439 -1.706 -1.838) 2.546 5.290 ( 2.639 2.329 2.137) 4.117 5.320 ( 2.885 -0.335 1.575) 3.304 5.410 ( 2.054 -0.154 -0.419) 2.102 5.414 ( 2.020 -0.374 0.074) 2.056 5.482 ( -0.908 0.191 0.219) 0.954 5.491 ( -0.888 -0.608 1.529) 1.870 6.862 ( -1.982 0.456 -1.093) 2.309 6.883 ( -1.830 -1.386 -1.292) 2.634 7.127 ( 3.662 1.760 2.305) 4.672 7.151 ( 4.100 -0.414 2.576) 4.859 24.834 ( -2.034 1.190 -0.040) 2.357 24.849 ( -2.342 -0.282 -0.125) 2.362 27.571 ( -2.543 2.229 -0.178) 3.386 27.632 ( -1.639 -3.648 -2.297) 4.612 ======================= Grid point 111 (63/63) ======================= q-point: (-0.12 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 2.861 5.651 5.974) 8.706 0.490 ( -2.078 2.472 2.547) 4.112 0.535 ( -0.875 -4.928 3.117) 5.897 0.590 ( -4.573 -4.570 -0.678) 6.501 0.784 ( -2.322 1.075 -1.037) 2.761 0.813 ( -2.229 -1.257 1.452) 2.943 0.913 ( -1.196 2.709 1.476) 3.309 0.965 ( -1.861 -0.783 4.814) 5.221 1.044 ( -1.390 2.915 0.454) 3.261 1.108 ( -0.221 -2.352 3.905) 4.564 1.242 ( -0.887 0.914 -0.473) 1.359 1.251 ( -1.964 0.365 -0.503) 2.060 1.274 ( 1.061 -0.510 1.416) 1.841 1.297 ( 0.626 -1.933 0.991) 2.260 1.384 ( -0.187 1.250 0.888) 1.545 1.412 ( 1.052 -1.256 -0.168) 1.647 1.476 ( -0.321 2.427 -2.185) 3.281 1.497 ( -1.199 0.731 0.204) 1.419 1.562 ( -0.401 1.332 0.165) 1.400 1.622 ( 2.921 -2.032 -1.152) 3.740 1.644 ( -0.395 -0.200 -3.155) 3.186 1.662 ( -0.408 0.008 -2.836) 2.865 1.835 ( 0.263 2.252 0.881) 2.433 1.872 ( 1.096 1.828 -0.506) 2.190 1.891 ( -2.229 -2.343 -0.161) 3.238 1.934 ( 1.115 -3.185 -0.269) 3.385 2.018 ( -1.682 2.508 -1.954) 3.597 2.071 ( -1.433 -2.323 -1.376) 3.056 2.195 ( 1.502 1.661 1.314) 2.596 2.227 ( 1.178 -1.186 -0.070) 1.673 2.287 ( 1.046 1.265 0.393) 1.688 2.298 ( 1.084 0.187 0.524) 1.218 2.672 ( 0.995 0.368 0.032) 1.061 2.677 ( 0.512 -0.122 0.353) 0.634 4.337 ( -0.275 2.885 1.767) 3.394 4.396 ( -0.062 -2.544 -1.244) 2.833 4.916 ( 0.569 0.424 0.986) 1.215 4.922 ( 0.370 -0.261 0.778) 0.900 5.058 ( -0.540 -0.318 -3.031) 3.095 5.077 ( -1.092 -2.050 -2.215) 3.210 5.353 ( 2.286 2.257 2.089) 3.832 5.379 ( 2.587 -0.012 0.230) 2.597 5.446 ( 0.778 0.173 0.176) 0.816 5.448 ( 1.265 0.021 0.132) 1.272 5.469 ( -0.470 -0.275 0.802) 0.970 5.480 ( -0.247 -1.022 0.285) 1.089 6.818 ( -1.663 0.216 -1.037) 1.972 6.837 ( -1.781 -1.452 -1.576) 2.787 7.213 ( 3.160 1.873 3.003) 4.744 7.245 ( 3.562 -1.088 2.045) 4.249 24.796 ( -1.682 0.647 -0.030) 1.803 24.803 ( -2.074 -0.028 0.029) 2.075 27.525 ( -1.712 2.128 -0.457) 2.769 27.574 ( -2.630 -2.668 -2.364) 4.430 =================== 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 3/10800 10.0 0.816 0.564 1.059 0.000 0.260 0.000 3/10800 20.0 0.296 0.199 0.384 0.000 0.086 0.000 3/10800 30.0 0.183 0.128 0.239 0.000 0.052 0.000 3/10800 40.0 0.137 0.101 0.182 0.000 0.038 0.000 3/10800 50.0 0.114 0.089 0.154 0.000 0.031 0.000 3/10800 60.0 0.099 0.081 0.137 0.000 0.025 0.000 3/10800 70.0 0.089 0.076 0.125 0.000 0.022 0.000 3/10800 80.0 0.082 0.072 0.116 0.000 0.019 0.000 3/10800 90.0 0.076 0.067 0.108 0.000 0.017 0.000 3/10800 100.0 0.071 0.064 0.101 0.000 0.015 0.000 3/10800 110.0 0.067 0.060 0.095 0.000 0.014 0.000 3/10800 120.0 0.063 0.057 0.090 0.000 0.013 0.000 3/10800 130.0 0.059 0.054 0.085 0.000 0.012 0.000 3/10800 140.0 0.056 0.052 0.081 0.000 0.011 0.000 3/10800 150.0 0.053 0.049 0.077 0.000 0.010 0.000 3/10800 160.0 0.051 0.047 0.073 0.000 0.009 0.000 3/10800 170.0 0.048 0.045 0.070 0.000 0.009 0.000 3/10800 180.0 0.046 0.043 0.067 0.000 0.008 0.000 3/10800 190.0 0.044 0.041 0.064 0.000 0.008 0.000 3/10800 200.0 0.043 0.040 0.062 0.000 0.007 0.000 3/10800 210.0 0.041 0.038 0.060 0.000 0.007 0.000 3/10800 220.0 0.040 0.037 0.058 0.000 0.007 0.000 3/10800 230.0 0.038 0.036 0.056 0.000 0.006 0.000 3/10800 240.0 0.037 0.035 0.054 0.000 0.006 0.000 3/10800 250.0 0.036 0.034 0.052 0.000 0.006 0.000 3/10800 260.0 0.035 0.033 0.051 0.000 0.005 0.000 3/10800 270.0 0.034 0.032 0.050 0.000 0.005 0.000 3/10800 280.0 0.033 0.031 0.048 0.000 0.005 0.000 3/10800 290.0 0.032 0.031 0.047 0.000 0.005 0.000 3/10800 300.0 0.032 0.030 0.046 0.000 0.004 0.000 3/10800 310.0 0.031 0.029 0.045 0.000 0.004 0.000 3/10800 320.0 0.030 0.029 0.044 0.000 0.004 0.000 3/10800 330.0 0.030 0.028 0.043 0.000 0.004 0.000 3/10800 340.0 0.029 0.028 0.042 0.000 0.004 0.000 3/10800 350.0 0.029 0.027 0.042 0.000 0.004 0.000 3/10800 360.0 0.028 0.027 0.041 0.000 0.003 0.000 3/10800 370.0 0.028 0.026 0.040 0.000 0.003 0.000 3/10800 380.0 0.027 0.026 0.039 0.000 0.003 0.000 3/10800 390.0 0.027 0.025 0.039 0.000 0.003 0.000 3/10800 400.0 0.026 0.025 0.038 0.000 0.003 0.000 3/10800 410.0 0.026 0.024 0.037 0.000 0.003 0.000 3/10800 420.0 0.025 0.024 0.037 0.000 0.003 0.000 3/10800 430.0 0.025 0.024 0.036 0.000 0.003 0.000 3/10800 440.0 0.025 0.023 0.036 0.000 0.002 0.000 3/10800 450.0 0.024 0.023 0.035 0.000 0.002 0.000 3/10800 460.0 0.024 0.023 0.035 0.000 0.002 0.000 3/10800 470.0 0.024 0.023 0.034 0.000 0.002 0.000 3/10800 480.0 0.023 0.022 0.034 0.000 0.002 0.000 3/10800 490.0 0.023 0.022 0.033 0.000 0.002 0.000 3/10800 500.0 0.023 0.022 0.033 0.000 0.002 0.000 3/10800 510.0 0.023 0.021 0.032 0.000 0.002 0.000 3/10800 520.0 0.022 0.021 0.032 0.000 0.002 0.000 3/10800 530.0 0.022 0.021 0.032 0.000 0.002 0.000 3/10800 540.0 0.022 0.021 0.031 0.000 0.002 0.000 3/10800 550.0 0.022 0.020 0.031 0.000 0.002 0.000 3/10800 560.0 0.021 0.020 0.030 0.000 0.002 0.000 3/10800 570.0 0.021 0.020 0.030 0.000 0.001 0.000 3/10800 580.0 0.021 0.020 0.030 0.000 0.001 0.000 3/10800 590.0 0.021 0.020 0.029 0.000 0.001 0.000 3/10800 600.0 0.021 0.019 0.029 0.000 0.001 0.000 3/10800 610.0 0.020 0.019 0.029 0.000 0.001 0.000 3/10800 620.0 0.020 0.019 0.028 0.000 0.001 0.000 3/10800 630.0 0.020 0.019 0.028 0.000 0.001 0.000 3/10800 640.0 0.020 0.019 0.028 0.000 0.001 0.000 3/10800 650.0 0.020 0.018 0.028 0.000 0.001 0.000 3/10800 660.0 0.019 0.018 0.027 0.000 0.001 0.000 3/10800 670.0 0.019 0.018 0.027 0.000 0.001 0.000 3/10800 680.0 0.019 0.018 0.027 0.000 0.001 0.000 3/10800 690.0 0.019 0.018 0.026 0.000 0.001 0.000 3/10800 700.0 0.019 0.018 0.026 0.000 0.001 0.000 3/10800 710.0 0.019 0.017 0.026 0.000 0.001 0.000 3/10800 720.0 0.018 0.017 0.026 0.000 0.001 0.000 3/10800 730.0 0.018 0.017 0.025 0.000 0.001 0.000 3/10800 740.0 0.018 0.017 0.025 0.000 0.001 0.000 3/10800 750.0 0.018 0.017 0.025 0.000 0.001 0.000 3/10800 760.0 0.018 0.017 0.025 0.000 0.001 0.000 3/10800 770.0 0.018 0.017 0.024 0.000 0.001 0.000 3/10800 780.0 0.018 0.016 0.024 0.000 0.001 0.000 3/10800 790.0 0.017 0.016 0.024 0.000 0.001 0.000 3/10800 800.0 0.017 0.016 0.024 0.000 0.001 0.000 3/10800 810.0 0.017 0.016 0.024 0.000 0.001 0.000 3/10800 820.0 0.017 0.016 0.023 0.000 0.001 0.000 3/10800 830.0 0.017 0.016 0.023 0.000 0.000 0.000 3/10800 840.0 0.017 0.016 0.023 0.000 0.000 0.000 3/10800 850.0 0.017 0.016 0.023 0.000 0.000 0.000 3/10800 860.0 0.017 0.015 0.023 0.000 0.000 0.000 3/10800 870.0 0.016 0.015 0.022 0.000 0.000 0.000 3/10800 880.0 0.016 0.015 0.022 0.000 0.000 0.000 3/10800 890.0 0.016 0.015 0.022 0.000 0.000 0.000 3/10800 900.0 0.016 0.015 0.022 0.000 0.000 0.000 3/10800 910.0 0.016 0.015 0.022 0.000 0.000 0.000 3/10800 920.0 0.016 0.015 0.021 0.000 0.000 0.000 3/10800 930.0 0.016 0.015 0.021 0.000 0.000 0.000 3/10800 940.0 0.016 0.015 0.021 0.000 0.000 0.000 3/10800 950.0 0.016 0.015 0.021 0.000 0.000 0.000 3/10800 960.0 0.015 0.014 0.021 0.000 0.000 0.000 3/10800 970.0 0.015 0.014 0.021 0.000 0.000 0.000 3/10800 980.0 0.015 0.014 0.020 0.000 0.000 0.000 3/10800 990.0 0.015 0.014 0.020 0.000 0.000 0.000 3/10800 1000.0 0.015 0.014 0.020 0.000 0.000 0.000 3/10800 Thermal conductivity related properties were written into "kappa-m855.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:37:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|