----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:03:03]------------------------- Compiled with OpenMP support (max 32 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.718327710000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.678838020000001 0.000000000000000 c -7.175633448769068 0.000000000000000 16.890572595227226 Atomic positions (fractional): *1 In 0.07191858790922 0.80229565468582 0.03059873118221 114.818 2 In 0.92808141209078 0.19770434531418 0.96940126881779 114.818 *3 In 0.88998190408150 0.69385847939912 0.25117030860244 114.818 4 In 0.11001809591850 0.19385847939912 0.24882969139756 114.818 5 In 0.92808141209078 0.30229565468582 0.46940126881779 114.818 *6 In 0.61642126047081 0.53453582157401 0.74926099840708 114.818 7 In 0.11001809591850 0.30614152060088 0.74882969139756 114.818 8 In 0.61642126047081 0.96546417842599 0.24926099840708 114.818 9 In 0.88998190408150 0.80614152060088 0.75117030860244 114.818 10 In 0.38357873952919 0.46546417842599 0.25073900159292 114.818 11 In 0.38357873952919 0.03453582157401 0.75073900159292 114.818 12 In 0.07191858790922 0.69770434531418 0.53059873118221 114.818 *13 Sn 0.60850912687248 0.32377047793782 0.08303306667669 118.710 14 Sn 0.39149087312752 0.67622952206218 0.91696693332331 118.710 15 Sn 0.60850912687248 0.17622952206218 0.58303306667669 118.710 16 Sn 0.39149087312752 0.82377047793782 0.41696693332331 118.710 *17 I 0.76119310879183 0.33191633518746 0.26240546382826 126.904 *18 I 0.20073064276847 0.98292455821017 0.89313043080321 126.904 *19 I 0.31392849449127 0.33399656244392 0.61229319736543 126.904 *20 I 0.53357891549203 0.34643521727415 0.89268227388975 126.904 21 I 0.53357891549203 0.15356478272585 0.39268227388975 126.904 *22 I 0.94580147620849 0.01036985287463 0.60315410488714 126.904 23 I 0.23880689120817 0.66808366481254 0.73759453617174 126.904 24 I 0.68607150550873 0.83399656244392 0.88770680263457 126.904 25 I 0.46642108450796 0.65356478272585 0.10731772611025 126.904 26 I 0.23880689120817 0.83191633518746 0.23759453617174 126.904 27 I 0.94580147620849 0.48963014712537 0.10315410488714 126.904 28 I 0.46642108450796 0.84643521727415 0.60731772611025 126.904 29 I 0.05419852379151 0.51036985287463 0.89684589511286 126.904 30 I 0.76119310879183 0.16808366481254 0.76240546382826 126.904 31 I 0.20073064276847 0.51707544178983 0.39313043080321 126.904 32 I 0.79926935723153 0.01707544178983 0.10686956919679 126.904 33 I 0.68607150550873 0.66600343755608 0.38770680263457 126.904 34 I 0.05419852379151 0.98963014712537 0.39684589511286 126.904 35 I 0.79926935723153 0.48292455821017 0.60686956919679 126.904 36 I 0.31392849449127 0.16600343755608 0.11229319736543 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.718327710000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.678838020000001 0.000000000000000 c -7.175633448769068 0.000000000000000 16.890572595227226 Atomic positions (fractional): *1 In 0.07191858790922 0.80229565468582 0.03059873118221 114.818 > 1 2 In 0.92808141209078 0.19770434531418 0.96940126881779 114.818 > 2 *3 In 0.88998190408150 0.69385847939912 0.25117030860244 114.818 > 3 4 In 0.11001809591850 0.19385847939912 0.24882969139756 114.818 > 4 5 In 0.92808141209078 0.30229565468582 0.46940126881779 114.818 > 5 *6 In 0.61642126047081 0.53453582157401 0.74926099840708 114.818 > 6 7 In 0.11001809591850 0.30614152060088 0.74882969139756 114.818 > 7 8 In 0.61642126047081 0.96546417842599 0.24926099840708 114.818 > 8 9 In 0.88998190408150 0.80614152060088 0.75117030860244 114.818 > 9 10 In 0.38357873952919 0.46546417842599 0.25073900159292 114.818 > 10 11 In 0.38357873952919 0.03453582157401 0.75073900159292 114.818 > 11 12 In 0.07191858790922 0.69770434531418 0.53059873118221 114.818 > 12 *13 Sn 0.60850912687248 0.32377047793782 0.08303306667669 118.710 > 13 14 Sn 0.39149087312752 0.67622952206218 0.91696693332331 118.710 > 14 15 Sn 0.60850912687248 0.17622952206218 0.58303306667669 118.710 > 15 16 Sn 0.39149087312752 0.82377047793782 0.41696693332331 118.710 > 16 *17 I 0.76119310879183 0.33191633518746 0.26240546382826 126.904 > 17 *18 I 0.20073064276847 0.98292455821017 0.89313043080321 126.904 > 18 *19 I 0.31392849449127 0.33399656244392 0.61229319736543 126.904 > 19 *20 I 0.53357891549203 0.34643521727415 0.89268227388975 126.904 > 20 21 I 0.53357891549203 0.15356478272585 0.39268227388975 126.904 > 21 *22 I 0.94580147620849 0.01036985287463 0.60315410488714 126.904 > 22 23 I 0.23880689120817 0.66808366481254 0.73759453617174 126.904 > 23 24 I 0.68607150550873 0.83399656244392 0.88770680263457 126.904 > 24 25 I 0.46642108450796 0.65356478272585 0.10731772611025 126.904 > 25 26 I 0.23880689120817 0.83191633518746 0.23759453617174 126.904 > 26 27 I 0.94580147620849 0.48963014712537 0.10315410488714 126.904 > 27 28 I 0.46642108450796 0.84643521727415 0.60731772611025 126.904 > 28 29 I 0.05419852379151 0.51036985287463 0.89684589511286 126.904 > 29 30 I 0.76119310879183 0.16808366481254 0.76240546382826 126.904 > 30 31 I 0.20073064276847 0.51707544178983 0.39313043080321 126.904 > 31 32 I 0.79926935723153 0.01707544178983 0.10686956919679 126.904 > 32 33 I 0.68607150550873 0.66600343755608 0.38770680263457 126.904 > 33 34 I 0.05419852379151 0.98963014712537 0.39684589511286 126.904 > 34 35 I 0.79926935723153 0.48292455821017 0.60686956919679 126.904 > 35 36 I 0.31392849449127 0.16600343755608 0.11229319736543 126.904 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.436655420000005 0.000000000000000 0.000000000000000 b 0.000000000000000 17.357676040000001 0.000000000000000 c -7.175633448769068 0.000000000000000 16.890572595227226 Atomic positions (fractional): *1 In 0.03595929395461 0.40114782734291 0.03059873118221 114.818 > 1 2 In 0.53595929395461 0.40114782734291 0.03059873118221 114.818 > 1 3 In 0.03595929395461 0.90114782734291 0.03059873118221 114.818 > 1 4 In 0.53595929395461 0.90114782734291 0.03059873118221 114.818 > 1 5 In 0.46404070604539 0.09885217265709 0.96940126881779 114.818 > 2 6 In 0.96404070604539 0.09885217265709 0.96940126881779 114.818 > 2 7 In 0.46404070604539 0.59885217265709 0.96940126881779 114.818 > 2 8 In 0.96404070604539 0.59885217265709 0.96940126881779 114.818 > 2 *9 In 0.44499095204075 0.34692923969956 0.25117030860244 114.818 > 3 10 In 0.94499095204075 0.34692923969956 0.25117030860244 114.818 > 3 11 In 0.44499095204075 0.84692923969956 0.25117030860244 114.818 > 3 12 In 0.94499095204075 0.84692923969956 0.25117030860244 114.818 > 3 13 In 0.05500904795925 0.09692923969956 0.24882969139756 114.818 > 4 14 In 0.55500904795925 0.09692923969956 0.24882969139756 114.818 > 4 15 In 0.05500904795925 0.59692923969956 0.24882969139756 114.818 > 4 16 In 0.55500904795925 0.59692923969956 0.24882969139756 114.818 > 4 17 In 0.46404070604539 0.15114782734291 0.46940126881779 114.818 > 5 18 In 0.96404070604539 0.15114782734291 0.46940126881779 114.818 > 5 19 In 0.46404070604539 0.65114782734291 0.46940126881779 114.818 > 5 20 In 0.96404070604539 0.65114782734291 0.46940126881779 114.818 > 5 *21 In 0.30821063023540 0.26726791078701 0.74926099840708 114.818 > 6 22 In 0.80821063023540 0.26726791078701 0.74926099840708 114.818 > 6 23 In 0.30821063023540 0.76726791078701 0.74926099840708 114.818 > 6 24 In 0.80821063023540 0.76726791078701 0.74926099840708 114.818 > 6 25 In 0.05500904795925 0.15307076030044 0.74882969139756 114.818 > 7 26 In 0.55500904795925 0.15307076030044 0.74882969139756 114.818 > 7 27 In 0.05500904795925 0.65307076030044 0.74882969139756 114.818 > 7 28 In 0.55500904795925 0.65307076030044 0.74882969139756 114.818 > 7 29 In 0.30821063023540 0.48273208921299 0.24926099840708 114.818 > 8 30 In 0.80821063023540 0.48273208921299 0.24926099840708 114.818 > 8 31 In 0.30821063023540 0.98273208921299 0.24926099840708 114.818 > 8 32 In 0.80821063023540 0.98273208921299 0.24926099840708 114.818 > 8 33 In 0.44499095204075 0.40307076030044 0.75117030860244 114.818 > 9 34 In 0.94499095204075 0.40307076030044 0.75117030860244 114.818 > 9 35 In 0.44499095204075 0.90307076030044 0.75117030860244 114.818 > 9 36 In 0.94499095204075 0.90307076030044 0.75117030860244 114.818 > 9 37 In 0.19178936976460 0.23273208921299 0.25073900159292 114.818 > 10 38 In 0.69178936976460 0.23273208921299 0.25073900159292 114.818 > 10 39 In 0.19178936976460 0.73273208921299 0.25073900159292 114.818 > 10 40 In 0.69178936976460 0.73273208921299 0.25073900159292 114.818 > 10 41 In 0.19178936976460 0.01726791078701 0.75073900159292 114.818 > 11 42 In 0.69178936976460 0.01726791078701 0.75073900159292 114.818 > 11 43 In 0.19178936976460 0.51726791078701 0.75073900159292 114.818 > 11 44 In 0.69178936976460 0.51726791078701 0.75073900159292 114.818 > 11 45 In 0.03595929395461 0.34885217265709 0.53059873118221 114.818 > 12 46 In 0.53595929395461 0.34885217265709 0.53059873118221 114.818 > 12 47 In 0.03595929395461 0.84885217265709 0.53059873118221 114.818 > 12 48 In 0.53595929395461 0.84885217265709 0.53059873118221 114.818 > 12 *49 Sn 0.30425456343624 0.16188523896891 0.08303306667669 118.710 > 13 50 Sn 0.80425456343624 0.16188523896891 0.08303306667669 118.710 > 13 51 Sn 0.30425456343624 0.66188523896891 0.08303306667669 118.710 > 13 52 Sn 0.80425456343624 0.66188523896891 0.08303306667669 118.710 > 13 53 Sn 0.19574543656376 0.33811476103109 0.91696693332331 118.710 > 14 54 Sn 0.69574543656376 0.33811476103109 0.91696693332331 118.710 > 14 55 Sn 0.19574543656376 0.83811476103109 0.91696693332331 118.710 > 14 56 Sn 0.69574543656376 0.83811476103109 0.91696693332331 118.710 > 14 57 Sn 0.30425456343624 0.08811476103109 0.58303306667669 118.710 > 15 58 Sn 0.80425456343624 0.08811476103109 0.58303306667669 118.710 > 15 59 Sn 0.30425456343624 0.58811476103109 0.58303306667669 118.710 > 15 60 Sn 0.80425456343624 0.58811476103109 0.58303306667669 118.710 > 15 61 Sn 0.19574543656376 0.41188523896891 0.41696693332331 118.710 > 16 62 Sn 0.69574543656376 0.41188523896891 0.41696693332331 118.710 > 16 63 Sn 0.19574543656376 0.91188523896891 0.41696693332331 118.710 > 16 64 Sn 0.69574543656376 0.91188523896891 0.41696693332331 118.710 > 16 *65 I 0.38059655439591 0.16595816759373 0.26240546382826 126.904 > 17 66 I 0.88059655439591 0.16595816759373 0.26240546382826 126.904 > 17 67 I 0.38059655439591 0.66595816759373 0.26240546382826 126.904 > 17 68 I 0.88059655439591 0.66595816759373 0.26240546382826 126.904 > 17 *69 I 0.10036532138423 0.49146227910508 0.89313043080321 126.904 > 18 70 I 0.60036532138424 0.49146227910508 0.89313043080321 126.904 > 18 71 I 0.10036532138423 0.99146227910508 0.89313043080321 126.904 > 18 72 I 0.60036532138424 0.99146227910508 0.89313043080321 126.904 > 18 *73 I 0.15696424724564 0.16699828122196 0.61229319736543 126.904 > 19 74 I 0.65696424724564 0.16699828122196 0.61229319736543 126.904 > 19 75 I 0.15696424724564 0.66699828122196 0.61229319736543 126.904 > 19 76 I 0.65696424724564 0.66699828122196 0.61229319736543 126.904 > 19 *77 I 0.26678945774602 0.17321760863707 0.89268227388975 126.904 > 20 78 I 0.76678945774602 0.17321760863707 0.89268227388975 126.904 > 20 79 I 0.26678945774602 0.67321760863707 0.89268227388975 126.904 > 20 80 I 0.76678945774602 0.67321760863707 0.89268227388975 126.904 > 20 81 I 0.26678945774602 0.07678239136293 0.39268227388975 126.904 > 21 82 I 0.76678945774602 0.07678239136293 0.39268227388975 126.904 > 21 83 I 0.26678945774602 0.57678239136293 0.39268227388975 126.904 > 21 84 I 0.76678945774602 0.57678239136293 0.39268227388975 126.904 > 21 *85 I 0.47290073810424 0.00518492643732 0.60315410488714 126.904 > 22 86 I 0.97290073810424 0.00518492643732 0.60315410488714 126.904 > 22 87 I 0.47290073810424 0.50518492643732 0.60315410488714 126.904 > 22 88 I 0.97290073810424 0.50518492643732 0.60315410488714 126.904 > 22 89 I 0.11940344560409 0.33404183240627 0.73759453617174 126.904 > 23 90 I 0.61940344560409 0.33404183240627 0.73759453617174 126.904 > 23 91 I 0.11940344560409 0.83404183240627 0.73759453617174 126.904 > 23 92 I 0.61940344560409 0.83404183240627 0.73759453617174 126.904 > 23 93 I 0.34303575275436 0.41699828122196 0.88770680263457 126.904 > 24 94 I 0.84303575275436 0.41699828122196 0.88770680263457 126.904 > 24 95 I 0.34303575275436 0.91699828122196 0.88770680263457 126.904 > 24 96 I 0.84303575275436 0.91699828122196 0.88770680263457 126.904 > 24 97 I 0.23321054225398 0.32678239136293 0.10731772611025 126.904 > 25 98 I 0.73321054225398 0.32678239136293 0.10731772611025 126.904 > 25 99 I 0.23321054225398 0.82678239136293 0.10731772611025 126.904 > 25 100 I 0.73321054225398 0.82678239136293 0.10731772611025 126.904 > 25 101 I 0.11940344560409 0.41595816759373 0.23759453617174 126.904 > 26 102 I 0.61940344560409 0.41595816759373 0.23759453617174 126.904 > 26 103 I 0.11940344560409 0.91595816759373 0.23759453617174 126.904 > 26 104 I 0.61940344560409 0.91595816759373 0.23759453617174 126.904 > 26 105 I 0.47290073810424 0.24481507356268 0.10315410488714 126.904 > 27 106 I 0.97290073810424 0.24481507356268 0.10315410488714 126.904 > 27 107 I 0.47290073810424 0.74481507356268 0.10315410488714 126.904 > 27 108 I 0.97290073810424 0.74481507356268 0.10315410488714 126.904 > 27 109 I 0.23321054225398 0.42321760863707 0.60731772611025 126.904 > 28 110 I 0.73321054225398 0.42321760863707 0.60731772611025 126.904 > 28 111 I 0.23321054225398 0.92321760863707 0.60731772611025 126.904 > 28 112 I 0.73321054225398 0.92321760863707 0.60731772611025 126.904 > 28 113 I 0.02709926189576 0.25518492643732 0.89684589511286 126.904 > 29 114 I 0.52709926189575 0.25518492643732 0.89684589511286 126.904 > 29 115 I 0.02709926189576 0.75518492643732 0.89684589511286 126.904 > 29 116 I 0.52709926189575 0.75518492643732 0.89684589511286 126.904 > 29 117 I 0.38059655439591 0.08404183240627 0.76240546382826 126.904 > 30 118 I 0.88059655439591 0.08404183240627 0.76240546382826 126.904 > 30 119 I 0.38059655439591 0.58404183240627 0.76240546382826 126.904 > 30 120 I 0.88059655439591 0.58404183240627 0.76240546382826 126.904 > 30 121 I 0.10036532138423 0.25853772089492 0.39313043080321 126.904 > 31 122 I 0.60036532138424 0.25853772089492 0.39313043080321 126.904 > 31 123 I 0.10036532138423 0.75853772089492 0.39313043080321 126.904 > 31 124 I 0.60036532138424 0.75853772089492 0.39313043080321 126.904 > 31 125 I 0.39963467861577 0.00853772089492 0.10686956919679 126.904 > 32 126 I 0.89963467861576 0.00853772089492 0.10686956919679 126.904 > 32 127 I 0.39963467861577 0.50853772089492 0.10686956919679 126.904 > 32 128 I 0.89963467861576 0.50853772089492 0.10686956919679 126.904 > 32 129 I 0.34303575275436 0.33300171877804 0.38770680263457 126.904 > 33 130 I 0.84303575275436 0.33300171877804 0.38770680263457 126.904 > 33 131 I 0.34303575275436 0.83300171877804 0.38770680263457 126.904 > 33 132 I 0.84303575275436 0.83300171877804 0.38770680263457 126.904 > 33 133 I 0.02709926189576 0.49481507356268 0.39684589511286 126.904 > 34 134 I 0.52709926189575 0.49481507356268 0.39684589511286 126.904 > 34 135 I 0.02709926189576 0.99481507356268 0.39684589511286 126.904 > 34 136 I 0.52709926189575 0.99481507356268 0.39684589511286 126.904 > 34 137 I 0.39963467861577 0.24146227910508 0.60686956919679 126.904 > 35 138 I 0.89963467861576 0.24146227910508 0.60686956919679 126.904 > 35 139 I 0.39963467861577 0.74146227910508 0.60686956919679 126.904 > 35 140 I 0.89963467861576 0.74146227910508 0.60686956919679 126.904 > 35 141 I 0.15696424724564 0.08300171877804 0.11229319736543 126.904 > 36 142 I 0.65696424724564 0.08300171877804 0.11229319736543 126.904 > 36 143 I 0.15696424724564 0.58300171877804 0.11229319736543 126.904 > 36 144 I 0.65696424724564 0.58300171877804 0.11229319736543 126.904 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3266127 0.0000000 -0.1125560 0.0000000 8.8878427 0.0000000 -0.1125522 0.0000000 8.9153716 -------------------------- Born effective charges -------------------------- 1 In 2.5836319 0.0975108 0.1174449 -0.2411305 2.3020087 0.0833930 0.0627470 -0.0566624 3.0809318 2 In 2.5836319 0.0975108 0.1174449 -0.2411305 2.3020087 0.0833930 0.0627470 -0.0566624 3.0809318 3 In 2.6328746 0.2787815 0.1334417 0.2112118 2.5722502 0.1883691 0.4193523 0.1782634 2.0437634 4 In 2.6328746 -0.2787815 0.1334417 -0.2112118 2.5722502 -0.1883691 0.4193523 -0.1782634 2.0437634 5 In 2.5836319 -0.0975108 0.1174449 0.2411305 2.3020087 -0.0833930 0.0627470 0.0566624 3.0809318 6 In 2.6390890 -0.1091581 0.0061018 -0.2275644 2.7272187 0.3786433 -0.3891400 0.1010034 2.2348540 7 In 2.6328746 0.2787815 0.1334417 0.2112118 2.5722502 0.1883691 0.4193523 0.1782634 2.0437634 8 In 2.6390890 0.1091581 0.0061018 0.2275644 2.7272187 -0.3786433 -0.3891400 -0.1010034 2.2348540 9 In 2.6328746 -0.2787815 0.1334417 -0.2112118 2.5722502 -0.1883691 0.4193523 -0.1782634 2.0437634 10 In 2.6390890 -0.1091581 0.0061018 -0.2275644 2.7272187 0.3786433 -0.3891400 0.1010034 2.2348540 11 In 2.6390890 0.1091581 0.0061018 0.2275644 2.7272187 -0.3786433 -0.3891400 -0.1010034 2.2348540 12 In 2.5836319 -0.0975108 0.1174449 0.2411305 2.3020087 -0.0833930 0.0627470 0.0566624 3.0809318 13 Sn 4.2870478 -0.3513028 -0.4904221 0.2059950 3.5398177 -0.2318963 -0.3927412 -0.3512866 3.7835965 14 Sn 4.2870478 -0.3513028 -0.4904221 0.2059950 3.5398177 -0.2318963 -0.3927412 -0.3512866 3.7835965 15 Sn 4.2870478 0.3513028 -0.4904221 -0.2059950 3.5398177 0.2318963 -0.3927412 0.3512866 3.7835965 16 Sn 4.2870478 0.3513028 -0.4904221 -0.2059950 3.5398177 0.2318963 -0.3927412 0.3512866 3.7835965 17 I -2.2681085 0.0151831 0.0996202 -0.0604645 -2.1179181 0.1237038 -0.0029481 0.0053090 -2.6075188 18 I -2.1963525 0.5587751 0.0638103 0.4722497 -2.4675553 0.0551490 0.2395016 0.0510828 -1.6551274 19 I -3.1136771 0.4212989 -0.5048069 0.5173040 -1.8891375 -0.1373466 -0.3972600 0.0264953 -2.0256933 20 I -2.0323188 0.8452240 0.1851048 0.6618584 -2.1518351 0.2433292 0.0498759 0.3152128 -2.8360229 21 I -2.0323188 -0.8452240 0.1851048 -0.6618584 -2.1518351 -0.2433292 0.0498759 -0.3152128 -2.8360229 22 I -2.5321863 0.5393608 0.3897051 0.5863157 -2.5148493 0.4623438 0.4106125 0.1873351 -2.0187833 23 I -2.2681085 0.0151831 0.0996202 -0.0604645 -2.1179181 0.1237038 -0.0029481 0.0053090 -2.6075188 24 I -3.1136771 -0.4212989 -0.5048069 -0.5173040 -1.8891375 0.1373466 -0.3972600 -0.0264953 -2.0256933 25 I -2.0323188 0.8452240 0.1851048 0.6618584 -2.1518351 0.2433292 0.0498759 0.3152128 -2.8360229 26 I -2.2681085 -0.0151831 0.0996202 0.0604645 -2.1179181 -0.1237038 -0.0029481 -0.0053090 -2.6075188 27 I -2.5321863 -0.5393608 0.3897051 -0.5863157 -2.5148493 -0.4623438 0.4106125 -0.1873351 -2.0187833 28 I -2.0323188 -0.8452240 0.1851048 -0.6618584 -2.1518351 -0.2433292 0.0498759 -0.3152128 -2.8360229 29 I -2.5321863 -0.5393608 0.3897051 -0.5863157 -2.5148493 -0.4623438 0.4106125 -0.1873351 -2.0187833 30 I -2.2681085 -0.0151831 0.0996202 0.0604645 -2.1179181 -0.1237038 -0.0029481 -0.0053090 -2.6075188 31 I -2.1963525 -0.5587751 0.0638103 -0.4722497 -2.4675553 -0.0551490 0.2395016 -0.0510828 -1.6551274 32 I -2.1963525 0.5587751 0.0638103 0.4722497 -2.4675553 0.0551490 0.2395016 0.0510828 -1.6551274 33 I -3.1136771 0.4212989 -0.5048069 0.5173040 -1.8891375 -0.1373466 -0.3972600 0.0264953 -2.0256933 34 I -2.5321863 0.5393608 0.3897051 0.5863157 -2.5148493 0.4623438 0.4106125 0.1873351 -2.0187833 35 I -2.1963525 -0.5587751 0.0638103 -0.4722497 -2.4675553 -0.0551490 0.2395016 -0.0510828 -1.6551274 36 I -3.1136771 -0.4212989 -0.5048069 -0.5173040 -1.8891375 0.1373466 -0.3972600 -0.0264953 -2.0256933 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 49 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 49 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 31), data: (1296, 49) @ (49, 31) |-- (296, 282), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 31), data: (1296, 49) @ (49, 31) |-- (296, 282), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 1120 - Time: 2.289 Solver_block: 200 / 1120 - Time: 2.172 Solver_block: 300 / 1120 - Time: 2.172 Solver_block: 400 / 1120 - Time: 2.169 Solver_block: 500 / 1120 - Time: 2.173 Solver_block: 600 / 1120 - Time: 2.170 Solver_block: 700 / 1120 - Time: 2.172 Solver_block: 800 / 1120 - Time: 2.171 Solver_block: 900 / 1120 - Time: 2.173 Solver_block: 1000 / 1120 - Time: 2.173 Solver_block: 1100 / 1120 - Time: 2.170 Solver_block: 1120 / 1120 - Time: 0.602 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 25.252 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yx) -0.00000000 (yx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 49 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 49 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 31), data: (1296, 49) @ (49, 31) |-- (296, 282), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 31), data: (1296, 49) @ (49, 31) |-- (296, 282), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yx) -0.00000000 (yx) 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 18:04:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:04:37]------------------------- Compiled with OpenMP support (max 32 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.718327710000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.678838020000001 0.000000000000000 c -7.175633448769068 0.000000000000000 16.890572595227226 Atomic positions (fractional): 1 In 0.07191858790922 0.80229565468582 0.03059873118221 114.818 2 In 0.92808141209078 0.19770434531418 0.96940126881779 114.818 3 In 0.88998190408150 0.69385847939912 0.25117030860244 114.818 4 In 0.11001809591850 0.19385847939912 0.24882969139756 114.818 5 In 0.92808141209078 0.30229565468582 0.46940126881779 114.818 6 In 0.61642126047081 0.53453582157401 0.74926099840708 114.818 7 In 0.11001809591850 0.30614152060088 0.74882969139756 114.818 8 In 0.61642126047081 0.96546417842599 0.24926099840708 114.818 9 In 0.88998190408150 0.80614152060088 0.75117030860244 114.818 10 In 0.38357873952919 0.46546417842599 0.25073900159292 114.818 11 In 0.38357873952919 0.03453582157401 0.75073900159292 114.818 12 In 0.07191858790922 0.69770434531418 0.53059873118221 114.818 13 Sn 0.60850912687248 0.32377047793782 0.08303306667669 118.710 14 Sn 0.39149087312752 0.67622952206218 0.91696693332331 118.710 15 Sn 0.60850912687248 0.17622952206218 0.58303306667669 118.710 16 Sn 0.39149087312752 0.82377047793782 0.41696693332331 118.710 17 I 0.76119310879183 0.33191633518746 0.26240546382826 126.904 18 I 0.20073064276847 0.98292455821017 0.89313043080321 126.904 19 I 0.31392849449127 0.33399656244392 0.61229319736543 126.904 20 I 0.53357891549203 0.34643521727415 0.89268227388975 126.904 21 I 0.53357891549203 0.15356478272585 0.39268227388975 126.904 22 I 0.94580147620849 0.01036985287463 0.60315410488714 126.904 23 I 0.23880689120817 0.66808366481254 0.73759453617174 126.904 24 I 0.68607150550873 0.83399656244392 0.88770680263457 126.904 25 I 0.46642108450796 0.65356478272585 0.10731772611025 126.904 26 I 0.23880689120817 0.83191633518746 0.23759453617174 126.904 27 I 0.94580147620849 0.48963014712537 0.10315410488714 126.904 28 I 0.46642108450796 0.84643521727415 0.60731772611025 126.904 29 I 0.05419852379151 0.51036985287463 0.89684589511286 126.904 30 I 0.76119310879183 0.16808366481254 0.76240546382826 126.904 31 I 0.20073064276847 0.51707544178983 0.39313043080321 126.904 32 I 0.79926935723153 0.01707544178983 0.10686956919679 126.904 33 I 0.68607150550873 0.66600343755608 0.38770680263457 126.904 34 I 0.05419852379151 0.98963014712537 0.39684589511286 126.904 35 I 0.79926935723153 0.48292455821017 0.60686956919679 126.904 36 I 0.31392849449127 0.16600343755608 0.11229319736543 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.436655420000005 0.000000000000000 0.000000000000000 b 0.000000000000000 17.357676040000001 0.000000000000000 c -7.175633448769068 0.000000000000000 16.890572595227226 Atomic positions (fractional): 1 In 0.03595929395461 0.40114782734291 0.03059873118221 114.818 > 1 2 In 0.53595929395461 0.40114782734291 0.03059873118221 114.818 > 1 3 In 0.03595929395461 0.90114782734291 0.03059873118221 114.818 > 1 4 In 0.53595929395461 0.90114782734291 0.03059873118221 114.818 > 1 5 In 0.46404070604539 0.09885217265709 0.96940126881779 114.818 > 5 6 In 0.96404070604539 0.09885217265709 0.96940126881779 114.818 > 5 7 In 0.46404070604539 0.59885217265709 0.96940126881779 114.818 > 5 8 In 0.96404070604539 0.59885217265709 0.96940126881779 114.818 > 5 9 In 0.44499095204075 0.34692923969956 0.25117030860244 114.818 > 9 10 In 0.94499095204075 0.34692923969956 0.25117030860244 114.818 > 9 11 In 0.44499095204075 0.84692923969956 0.25117030860244 114.818 > 9 12 In 0.94499095204075 0.84692923969956 0.25117030860244 114.818 > 9 13 In 0.05500904795925 0.09692923969956 0.24882969139756 114.818 > 13 14 In 0.55500904795925 0.09692923969956 0.24882969139756 114.818 > 13 15 In 0.05500904795925 0.59692923969956 0.24882969139756 114.818 > 13 16 In 0.55500904795925 0.59692923969956 0.24882969139756 114.818 > 13 17 In 0.46404070604539 0.15114782734291 0.46940126881779 114.818 > 17 18 In 0.96404070604539 0.15114782734291 0.46940126881779 114.818 > 17 19 In 0.46404070604539 0.65114782734291 0.46940126881779 114.818 > 17 20 In 0.96404070604539 0.65114782734291 0.46940126881779 114.818 > 17 21 In 0.30821063023540 0.26726791078701 0.74926099840708 114.818 > 21 22 In 0.80821063023540 0.26726791078701 0.74926099840708 114.818 > 21 23 In 0.30821063023540 0.76726791078701 0.74926099840708 114.818 > 21 24 In 0.80821063023540 0.76726791078701 0.74926099840708 114.818 > 21 25 In 0.05500904795925 0.15307076030044 0.74882969139756 114.818 > 25 26 In 0.55500904795925 0.15307076030044 0.74882969139756 114.818 > 25 27 In 0.05500904795925 0.65307076030044 0.74882969139756 114.818 > 25 28 In 0.55500904795925 0.65307076030044 0.74882969139756 114.818 > 25 29 In 0.30821063023540 0.48273208921299 0.24926099840708 114.818 > 29 30 In 0.80821063023540 0.48273208921299 0.24926099840708 114.818 > 29 31 In 0.30821063023540 0.98273208921299 0.24926099840708 114.818 > 29 32 In 0.80821063023540 0.98273208921299 0.24926099840708 114.818 > 29 33 In 0.44499095204075 0.40307076030044 0.75117030860244 114.818 > 33 34 In 0.94499095204075 0.40307076030044 0.75117030860244 114.818 > 33 35 In 0.44499095204075 0.90307076030044 0.75117030860244 114.818 > 33 36 In 0.94499095204075 0.90307076030044 0.75117030860244 114.818 > 33 37 In 0.19178936976460 0.23273208921299 0.25073900159292 114.818 > 37 38 In 0.69178936976460 0.23273208921299 0.25073900159292 114.818 > 37 39 In 0.19178936976460 0.73273208921299 0.25073900159292 114.818 > 37 40 In 0.69178936976460 0.73273208921299 0.25073900159292 114.818 > 37 41 In 0.19178936976460 0.01726791078701 0.75073900159292 114.818 > 41 42 In 0.69178936976460 0.01726791078701 0.75073900159292 114.818 > 41 43 In 0.19178936976460 0.51726791078701 0.75073900159292 114.818 > 41 44 In 0.69178936976460 0.51726791078701 0.75073900159292 114.818 > 41 45 In 0.03595929395461 0.34885217265709 0.53059873118221 114.818 > 45 46 In 0.53595929395461 0.34885217265709 0.53059873118221 114.818 > 45 47 In 0.03595929395461 0.84885217265709 0.53059873118221 114.818 > 45 48 In 0.53595929395461 0.84885217265709 0.53059873118221 114.818 > 45 49 Sn 0.30425456343624 0.16188523896891 0.08303306667669 118.710 > 49 50 Sn 0.80425456343624 0.16188523896891 0.08303306667669 118.710 > 49 51 Sn 0.30425456343624 0.66188523896891 0.08303306667669 118.710 > 49 52 Sn 0.80425456343624 0.66188523896891 0.08303306667669 118.710 > 49 53 Sn 0.19574543656376 0.33811476103109 0.91696693332331 118.710 > 53 54 Sn 0.69574543656376 0.33811476103109 0.91696693332331 118.710 > 53 55 Sn 0.19574543656376 0.83811476103109 0.91696693332331 118.710 > 53 56 Sn 0.69574543656376 0.83811476103109 0.91696693332331 118.710 > 53 57 Sn 0.30425456343624 0.08811476103109 0.58303306667669 118.710 > 57 58 Sn 0.80425456343624 0.08811476103109 0.58303306667669 118.710 > 57 59 Sn 0.30425456343624 0.58811476103109 0.58303306667669 118.710 > 57 60 Sn 0.80425456343624 0.58811476103109 0.58303306667669 118.710 > 57 61 Sn 0.19574543656376 0.41188523896891 0.41696693332331 118.710 > 61 62 Sn 0.69574543656376 0.41188523896891 0.41696693332331 118.710 > 61 63 Sn 0.19574543656376 0.91188523896891 0.41696693332331 118.710 > 61 64 Sn 0.69574543656376 0.91188523896891 0.41696693332331 118.710 > 61 65 I 0.38059655439591 0.16595816759373 0.26240546382826 126.904 > 65 66 I 0.88059655439591 0.16595816759373 0.26240546382826 126.904 > 65 67 I 0.38059655439591 0.66595816759373 0.26240546382826 126.904 > 65 68 I 0.88059655439591 0.66595816759373 0.26240546382826 126.904 > 65 69 I 0.10036532138423 0.49146227910508 0.89313043080321 126.904 > 69 70 I 0.60036532138424 0.49146227910508 0.89313043080321 126.904 > 69 71 I 0.10036532138423 0.99146227910508 0.89313043080321 126.904 > 69 72 I 0.60036532138424 0.99146227910508 0.89313043080321 126.904 > 69 73 I 0.15696424724564 0.16699828122196 0.61229319736543 126.904 > 73 74 I 0.65696424724564 0.16699828122196 0.61229319736543 126.904 > 73 75 I 0.15696424724564 0.66699828122196 0.61229319736543 126.904 > 73 76 I 0.65696424724564 0.66699828122196 0.61229319736543 126.904 > 73 77 I 0.26678945774602 0.17321760863707 0.89268227388975 126.904 > 77 78 I 0.76678945774602 0.17321760863707 0.89268227388975 126.904 > 77 79 I 0.26678945774602 0.67321760863707 0.89268227388975 126.904 > 77 80 I 0.76678945774602 0.67321760863707 0.89268227388975 126.904 > 77 81 I 0.26678945774602 0.07678239136293 0.39268227388975 126.904 > 81 82 I 0.76678945774602 0.07678239136293 0.39268227388975 126.904 > 81 83 I 0.26678945774602 0.57678239136293 0.39268227388975 126.904 > 81 84 I 0.76678945774602 0.57678239136293 0.39268227388975 126.904 > 81 85 I 0.47290073810424 0.00518492643732 0.60315410488714 126.904 > 85 86 I 0.97290073810424 0.00518492643732 0.60315410488714 126.904 > 85 87 I 0.47290073810424 0.50518492643732 0.60315410488714 126.904 > 85 88 I 0.97290073810424 0.50518492643732 0.60315410488714 126.904 > 85 89 I 0.11940344560409 0.33404183240627 0.73759453617174 126.904 > 89 90 I 0.61940344560409 0.33404183240627 0.73759453617174 126.904 > 89 91 I 0.11940344560409 0.83404183240627 0.73759453617174 126.904 > 89 92 I 0.61940344560409 0.83404183240627 0.73759453617174 126.904 > 89 93 I 0.34303575275436 0.41699828122196 0.88770680263457 126.904 > 93 94 I 0.84303575275436 0.41699828122196 0.88770680263457 126.904 > 93 95 I 0.34303575275436 0.91699828122196 0.88770680263457 126.904 > 93 96 I 0.84303575275436 0.91699828122196 0.88770680263457 126.904 > 93 97 I 0.23321054225398 0.32678239136293 0.10731772611025 126.904 > 97 98 I 0.73321054225398 0.32678239136293 0.10731772611025 126.904 > 97 99 I 0.23321054225398 0.82678239136293 0.10731772611025 126.904 > 97 100 I 0.73321054225398 0.82678239136293 0.10731772611025 126.904 > 97 101 I 0.11940344560409 0.41595816759373 0.23759453617174 126.904 > 101 102 I 0.61940344560409 0.41595816759373 0.23759453617174 126.904 > 101 103 I 0.11940344560409 0.91595816759373 0.23759453617174 126.904 > 101 104 I 0.61940344560409 0.91595816759373 0.23759453617174 126.904 > 101 105 I 0.47290073810424 0.24481507356268 0.10315410488714 126.904 > 105 106 I 0.97290073810424 0.24481507356268 0.10315410488714 126.904 > 105 107 I 0.47290073810424 0.74481507356268 0.10315410488714 126.904 > 105 108 I 0.97290073810424 0.74481507356268 0.10315410488714 126.904 > 105 109 I 0.23321054225398 0.42321760863707 0.60731772611025 126.904 > 109 110 I 0.73321054225398 0.42321760863707 0.60731772611025 126.904 > 109 111 I 0.23321054225398 0.92321760863707 0.60731772611025 126.904 > 109 112 I 0.73321054225398 0.92321760863707 0.60731772611025 126.904 > 109 113 I 0.02709926189576 0.25518492643732 0.89684589511286 126.904 > 113 114 I 0.52709926189575 0.25518492643732 0.89684589511286 126.904 > 113 115 I 0.02709926189576 0.75518492643732 0.89684589511286 126.904 > 113 116 I 0.52709926189575 0.75518492643732 0.89684589511286 126.904 > 113 117 I 0.38059655439591 0.08404183240627 0.76240546382826 126.904 > 117 118 I 0.88059655439591 0.08404183240627 0.76240546382826 126.904 > 117 119 I 0.38059655439591 0.58404183240627 0.76240546382826 126.904 > 117 120 I 0.88059655439591 0.58404183240627 0.76240546382826 126.904 > 117 121 I 0.10036532138423 0.25853772089492 0.39313043080321 126.904 > 121 122 I 0.60036532138424 0.25853772089492 0.39313043080321 126.904 > 121 123 I 0.10036532138423 0.75853772089492 0.39313043080321 126.904 > 121 124 I 0.60036532138424 0.75853772089492 0.39313043080321 126.904 > 121 125 I 0.39963467861577 0.00853772089492 0.10686956919679 126.904 > 125 126 I 0.89963467861576 0.00853772089492 0.10686956919679 126.904 > 125 127 I 0.39963467861577 0.50853772089492 0.10686956919679 126.904 > 125 128 I 0.89963467861576 0.50853772089492 0.10686956919679 126.904 > 125 129 I 0.34303575275436 0.33300171877804 0.38770680263457 126.904 > 129 130 I 0.84303575275436 0.33300171877804 0.38770680263457 126.904 > 129 131 I 0.34303575275436 0.83300171877804 0.38770680263457 126.904 > 129 132 I 0.84303575275436 0.83300171877804 0.38770680263457 126.904 > 129 133 I 0.02709926189576 0.49481507356268 0.39684589511286 126.904 > 133 134 I 0.52709926189575 0.49481507356268 0.39684589511286 126.904 > 133 135 I 0.02709926189576 0.99481507356268 0.39684589511286 126.904 > 133 136 I 0.52709926189575 0.99481507356268 0.39684589511286 126.904 > 133 137 I 0.39963467861577 0.24146227910508 0.60686956919679 126.904 > 137 138 I 0.89963467861576 0.24146227910508 0.60686956919679 126.904 > 137 139 I 0.39963467861577 0.74146227910508 0.60686956919679 126.904 > 137 140 I 0.89963467861576 0.74146227910508 0.60686956919679 126.904 > 137 141 I 0.15696424724564 0.08300171877804 0.11229319736543 126.904 > 141 142 I 0.65696424724564 0.08300171877804 0.11229319736543 126.904 > 141 143 I 0.15696424724564 0.58300171877804 0.11229319736543 126.904 > 141 144 I 0.65696424724564 0.58300171877804 0.11229319736543 126.904 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3266127 0.0000000 -0.1125560 0.0000000 8.8878427 0.0000000 -0.1125522 0.0000000 8.9153716 -------------------------- Born effective charges -------------------------- 1 In 2.5836319 0.0975108 0.1174449 -0.2411305 2.3020087 0.0833930 0.0627470 -0.0566624 3.0809318 2 In 2.5836319 0.0975108 0.1174449 -0.2411305 2.3020087 0.0833930 0.0627470 -0.0566624 3.0809318 3 In 2.6328746 0.2787815 0.1334417 0.2112118 2.5722502 0.1883691 0.4193523 0.1782634 2.0437634 4 In 2.6328746 -0.2787815 0.1334417 -0.2112118 2.5722502 -0.1883691 0.4193523 -0.1782634 2.0437634 5 In 2.5836319 -0.0975108 0.1174449 0.2411305 2.3020087 -0.0833930 0.0627470 0.0566624 3.0809318 6 In 2.6390890 -0.1091581 0.0061018 -0.2275644 2.7272187 0.3786433 -0.3891400 0.1010034 2.2348540 7 In 2.6328746 0.2787815 0.1334417 0.2112118 2.5722502 0.1883691 0.4193523 0.1782634 2.0437634 8 In 2.6390890 0.1091581 0.0061018 0.2275644 2.7272187 -0.3786433 -0.3891400 -0.1010034 2.2348540 9 In 2.6328746 -0.2787815 0.1334417 -0.2112118 2.5722502 -0.1883691 0.4193523 -0.1782634 2.0437634 10 In 2.6390890 -0.1091581 0.0061018 -0.2275644 2.7272187 0.3786433 -0.3891400 0.1010034 2.2348540 11 In 2.6390890 0.1091581 0.0061018 0.2275644 2.7272187 -0.3786433 -0.3891400 -0.1010034 2.2348540 12 In 2.5836319 -0.0975108 0.1174449 0.2411305 2.3020087 -0.0833930 0.0627470 0.0566624 3.0809318 13 Sn 4.2870478 -0.3513028 -0.4904221 0.2059950 3.5398177 -0.2318963 -0.3927412 -0.3512866 3.7835965 14 Sn 4.2870478 -0.3513028 -0.4904221 0.2059950 3.5398177 -0.2318963 -0.3927412 -0.3512866 3.7835965 15 Sn 4.2870478 0.3513028 -0.4904221 -0.2059950 3.5398177 0.2318963 -0.3927412 0.3512866 3.7835965 16 Sn 4.2870478 0.3513028 -0.4904221 -0.2059950 3.5398177 0.2318963 -0.3927412 0.3512866 3.7835965 17 I -2.2681085 0.0151831 0.0996202 -0.0604645 -2.1179181 0.1237038 -0.0029481 0.0053090 -2.6075188 18 I -2.1963525 0.5587751 0.0638103 0.4722497 -2.4675553 0.0551490 0.2395016 0.0510828 -1.6551274 19 I -3.1136771 0.4212989 -0.5048069 0.5173040 -1.8891375 -0.1373466 -0.3972600 0.0264953 -2.0256933 20 I -2.0323188 0.8452240 0.1851048 0.6618584 -2.1518351 0.2433292 0.0498759 0.3152128 -2.8360229 21 I -2.0323188 -0.8452240 0.1851048 -0.6618584 -2.1518351 -0.2433292 0.0498759 -0.3152128 -2.8360229 22 I -2.5321863 0.5393608 0.3897051 0.5863157 -2.5148493 0.4623438 0.4106125 0.1873351 -2.0187833 23 I -2.2681085 0.0151831 0.0996202 -0.0604645 -2.1179181 0.1237038 -0.0029481 0.0053090 -2.6075188 24 I -3.1136771 -0.4212989 -0.5048069 -0.5173040 -1.8891375 0.1373466 -0.3972600 -0.0264953 -2.0256933 25 I -2.0323188 0.8452240 0.1851048 0.6618584 -2.1518351 0.2433292 0.0498759 0.3152128 -2.8360229 26 I -2.2681085 -0.0151831 0.0996202 0.0604645 -2.1179181 -0.1237038 -0.0029481 -0.0053090 -2.6075188 27 I -2.5321863 -0.5393608 0.3897051 -0.5863157 -2.5148493 -0.4623438 0.4106125 -0.1873351 -2.0187833 28 I -2.0323188 -0.8452240 0.1851048 -0.6618584 -2.1518351 -0.2433292 0.0498759 -0.3152128 -2.8360229 29 I -2.5321863 -0.5393608 0.3897051 -0.5863157 -2.5148493 -0.4623438 0.4106125 -0.1873351 -2.0187833 30 I -2.2681085 -0.0151831 0.0996202 0.0604645 -2.1179181 -0.1237038 -0.0029481 -0.0053090 -2.6075188 31 I -2.1963525 -0.5587751 0.0638103 -0.4722497 -2.4675553 -0.0551490 0.2395016 -0.0510828 -1.6551274 32 I -2.1963525 0.5587751 0.0638103 0.4722497 -2.4675553 0.0551490 0.2395016 0.0510828 -1.6551274 33 I -3.1136771 0.4212989 -0.5048069 0.5173040 -1.8891375 -0.1373466 -0.3972600 0.0264953 -2.0256933 34 I -2.5321863 0.5393608 0.3897051 0.5863157 -2.5148493 0.4623438 0.4106125 0.1873351 -2.0187833 35 I -2.1963525 -0.5587751 0.0638103 -0.4722497 -2.4675553 -0.0551490 0.2395016 -0.0510828 -1.6551274 36 I -3.1136771 -0.4212989 -0.5048069 -0.5173040 -1.8891375 0.1373466 -0.3972600 -0.0264953 -2.0256933 ---------------------------------------------------------------------------- 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] [-0.0039 0.0000 0.0092] [ 0.0039 0.0000 -0.0092] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0039 0.0000 0.0092] [ 0.0039 0.0000 -0.0092] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0039 0.0000 0.0092] [ 0.0039 0.0000 -0.0092] 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] [-0.0039 0.0000 0.0092] [ 0.0039 0.0000 -0.0092] 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] [-0.0039 0.0000 0.0092] [ 0.0039 0.0000 -0.0092] Computing fc3[ 69, 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] [-0.0039 0.0000 0.0092] [ 0.0039 0.0000 -0.0092] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0039 0.0000 0.0092] [ 0.0039 0.0000 -0.0092] Computing fc3[ 77, 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] [-0.0039 0.0000 0.0092] [ 0.0039 0.0000 -0.0092] Computing fc3[ 85, 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] [-0.0039 0.0000 0.0092] [ 0.0039 0.0000 -0.0092] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000011 (yyy) -0.00000011 (yyy) -0.00000011 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000016 (xy) -0.00000016 (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 18:05:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:05:47]------------------------- Compiled with OpenMP support (max 32 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.718327710000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.678838020000001 0.000000000000000 c -7.175633448769068 0.000000000000000 16.890572595227226 Atomic positions (fractional): 1 In 0.07191858790922 0.80229565468582 0.03059873118221 114.818 2 In 0.92808141209078 0.19770434531418 0.96940126881779 114.818 3 In 0.88998190408150 0.69385847939912 0.25117030860244 114.818 4 In 0.11001809591850 0.19385847939912 0.24882969139756 114.818 5 In 0.92808141209078 0.30229565468582 0.46940126881779 114.818 6 In 0.61642126047081 0.53453582157401 0.74926099840708 114.818 7 In 0.11001809591850 0.30614152060088 0.74882969139756 114.818 8 In 0.61642126047081 0.96546417842599 0.24926099840708 114.818 9 In 0.88998190408150 0.80614152060088 0.75117030860244 114.818 10 In 0.38357873952919 0.46546417842599 0.25073900159292 114.818 11 In 0.38357873952919 0.03453582157401 0.75073900159292 114.818 12 In 0.07191858790922 0.69770434531418 0.53059873118221 114.818 13 Sn 0.60850912687248 0.32377047793782 0.08303306667669 118.710 14 Sn 0.39149087312752 0.67622952206218 0.91696693332331 118.710 15 Sn 0.60850912687248 0.17622952206218 0.58303306667669 118.710 16 Sn 0.39149087312752 0.82377047793782 0.41696693332331 118.710 17 I 0.76119310879183 0.33191633518746 0.26240546382826 126.904 18 I 0.20073064276847 0.98292455821017 0.89313043080321 126.904 19 I 0.31392849449127 0.33399656244392 0.61229319736543 126.904 20 I 0.53357891549203 0.34643521727415 0.89268227388975 126.904 21 I 0.53357891549203 0.15356478272585 0.39268227388975 126.904 22 I 0.94580147620849 0.01036985287463 0.60315410488714 126.904 23 I 0.23880689120817 0.66808366481254 0.73759453617174 126.904 24 I 0.68607150550873 0.83399656244392 0.88770680263457 126.904 25 I 0.46642108450796 0.65356478272585 0.10731772611025 126.904 26 I 0.23880689120817 0.83191633518746 0.23759453617174 126.904 27 I 0.94580147620849 0.48963014712537 0.10315410488714 126.904 28 I 0.46642108450796 0.84643521727415 0.60731772611025 126.904 29 I 0.05419852379151 0.51036985287463 0.89684589511286 126.904 30 I 0.76119310879183 0.16808366481254 0.76240546382826 126.904 31 I 0.20073064276847 0.51707544178983 0.39313043080321 126.904 32 I 0.79926935723153 0.01707544178983 0.10686956919679 126.904 33 I 0.68607150550873 0.66600343755608 0.38770680263457 126.904 34 I 0.05419852379151 0.98963014712537 0.39684589511286 126.904 35 I 0.79926935723153 0.48292455821017 0.60686956919679 126.904 36 I 0.31392849449127 0.16600343755608 0.11229319736543 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.436655420000005 0.000000000000000 0.000000000000000 b 0.000000000000000 17.357676040000001 0.000000000000000 c -7.175633448769068 0.000000000000000 16.890572595227226 Atomic positions (fractional): 1 In 0.03595929395461 0.40114782734291 0.03059873118221 114.818 > 1 2 In 0.53595929395461 0.40114782734291 0.03059873118221 114.818 > 1 3 In 0.03595929395461 0.90114782734291 0.03059873118221 114.818 > 1 4 In 0.53595929395461 0.90114782734291 0.03059873118221 114.818 > 1 5 In 0.46404070604539 0.09885217265709 0.96940126881779 114.818 > 5 6 In 0.96404070604539 0.09885217265709 0.96940126881779 114.818 > 5 7 In 0.46404070604539 0.59885217265709 0.96940126881779 114.818 > 5 8 In 0.96404070604539 0.59885217265709 0.96940126881779 114.818 > 5 9 In 0.44499095204075 0.34692923969956 0.25117030860244 114.818 > 9 10 In 0.94499095204075 0.34692923969956 0.25117030860244 114.818 > 9 11 In 0.44499095204075 0.84692923969956 0.25117030860244 114.818 > 9 12 In 0.94499095204075 0.84692923969956 0.25117030860244 114.818 > 9 13 In 0.05500904795925 0.09692923969956 0.24882969139756 114.818 > 13 14 In 0.55500904795925 0.09692923969956 0.24882969139756 114.818 > 13 15 In 0.05500904795925 0.59692923969956 0.24882969139756 114.818 > 13 16 In 0.55500904795925 0.59692923969956 0.24882969139756 114.818 > 13 17 In 0.46404070604539 0.15114782734291 0.46940126881779 114.818 > 17 18 In 0.96404070604539 0.15114782734291 0.46940126881779 114.818 > 17 19 In 0.46404070604539 0.65114782734291 0.46940126881779 114.818 > 17 20 In 0.96404070604539 0.65114782734291 0.46940126881779 114.818 > 17 21 In 0.30821063023540 0.26726791078701 0.74926099840708 114.818 > 21 22 In 0.80821063023540 0.26726791078701 0.74926099840708 114.818 > 21 23 In 0.30821063023540 0.76726791078701 0.74926099840708 114.818 > 21 24 In 0.80821063023540 0.76726791078701 0.74926099840708 114.818 > 21 25 In 0.05500904795925 0.15307076030044 0.74882969139756 114.818 > 25 26 In 0.55500904795925 0.15307076030044 0.74882969139756 114.818 > 25 27 In 0.05500904795925 0.65307076030044 0.74882969139756 114.818 > 25 28 In 0.55500904795925 0.65307076030044 0.74882969139756 114.818 > 25 29 In 0.30821063023540 0.48273208921299 0.24926099840708 114.818 > 29 30 In 0.80821063023540 0.48273208921299 0.24926099840708 114.818 > 29 31 In 0.30821063023540 0.98273208921299 0.24926099840708 114.818 > 29 32 In 0.80821063023540 0.98273208921299 0.24926099840708 114.818 > 29 33 In 0.44499095204075 0.40307076030044 0.75117030860244 114.818 > 33 34 In 0.94499095204075 0.40307076030044 0.75117030860244 114.818 > 33 35 In 0.44499095204075 0.90307076030044 0.75117030860244 114.818 > 33 36 In 0.94499095204075 0.90307076030044 0.75117030860244 114.818 > 33 37 In 0.19178936976460 0.23273208921299 0.25073900159292 114.818 > 37 38 In 0.69178936976460 0.23273208921299 0.25073900159292 114.818 > 37 39 In 0.19178936976460 0.73273208921299 0.25073900159292 114.818 > 37 40 In 0.69178936976460 0.73273208921299 0.25073900159292 114.818 > 37 41 In 0.19178936976460 0.01726791078701 0.75073900159292 114.818 > 41 42 In 0.69178936976460 0.01726791078701 0.75073900159292 114.818 > 41 43 In 0.19178936976460 0.51726791078701 0.75073900159292 114.818 > 41 44 In 0.69178936976460 0.51726791078701 0.75073900159292 114.818 > 41 45 In 0.03595929395461 0.34885217265709 0.53059873118221 114.818 > 45 46 In 0.53595929395461 0.34885217265709 0.53059873118221 114.818 > 45 47 In 0.03595929395461 0.84885217265709 0.53059873118221 114.818 > 45 48 In 0.53595929395461 0.84885217265709 0.53059873118221 114.818 > 45 49 Sn 0.30425456343624 0.16188523896891 0.08303306667669 118.710 > 49 50 Sn 0.80425456343624 0.16188523896891 0.08303306667669 118.710 > 49 51 Sn 0.30425456343624 0.66188523896891 0.08303306667669 118.710 > 49 52 Sn 0.80425456343624 0.66188523896891 0.08303306667669 118.710 > 49 53 Sn 0.19574543656376 0.33811476103109 0.91696693332331 118.710 > 53 54 Sn 0.69574543656376 0.33811476103109 0.91696693332331 118.710 > 53 55 Sn 0.19574543656376 0.83811476103109 0.91696693332331 118.710 > 53 56 Sn 0.69574543656376 0.83811476103109 0.91696693332331 118.710 > 53 57 Sn 0.30425456343624 0.08811476103109 0.58303306667669 118.710 > 57 58 Sn 0.80425456343624 0.08811476103109 0.58303306667669 118.710 > 57 59 Sn 0.30425456343624 0.58811476103109 0.58303306667669 118.710 > 57 60 Sn 0.80425456343624 0.58811476103109 0.58303306667669 118.710 > 57 61 Sn 0.19574543656376 0.41188523896891 0.41696693332331 118.710 > 61 62 Sn 0.69574543656376 0.41188523896891 0.41696693332331 118.710 > 61 63 Sn 0.19574543656376 0.91188523896891 0.41696693332331 118.710 > 61 64 Sn 0.69574543656376 0.91188523896891 0.41696693332331 118.710 > 61 65 I 0.38059655439591 0.16595816759373 0.26240546382826 126.904 > 65 66 I 0.88059655439591 0.16595816759373 0.26240546382826 126.904 > 65 67 I 0.38059655439591 0.66595816759373 0.26240546382826 126.904 > 65 68 I 0.88059655439591 0.66595816759373 0.26240546382826 126.904 > 65 69 I 0.10036532138423 0.49146227910508 0.89313043080321 126.904 > 69 70 I 0.60036532138424 0.49146227910508 0.89313043080321 126.904 > 69 71 I 0.10036532138423 0.99146227910508 0.89313043080321 126.904 > 69 72 I 0.60036532138424 0.99146227910508 0.89313043080321 126.904 > 69 73 I 0.15696424724564 0.16699828122196 0.61229319736543 126.904 > 73 74 I 0.65696424724564 0.16699828122196 0.61229319736543 126.904 > 73 75 I 0.15696424724564 0.66699828122196 0.61229319736543 126.904 > 73 76 I 0.65696424724564 0.66699828122196 0.61229319736543 126.904 > 73 77 I 0.26678945774602 0.17321760863707 0.89268227388975 126.904 > 77 78 I 0.76678945774602 0.17321760863707 0.89268227388975 126.904 > 77 79 I 0.26678945774602 0.67321760863707 0.89268227388975 126.904 > 77 80 I 0.76678945774602 0.67321760863707 0.89268227388975 126.904 > 77 81 I 0.26678945774602 0.07678239136293 0.39268227388975 126.904 > 81 82 I 0.76678945774602 0.07678239136293 0.39268227388975 126.904 > 81 83 I 0.26678945774602 0.57678239136293 0.39268227388975 126.904 > 81 84 I 0.76678945774602 0.57678239136293 0.39268227388975 126.904 > 81 85 I 0.47290073810424 0.00518492643732 0.60315410488714 126.904 > 85 86 I 0.97290073810424 0.00518492643732 0.60315410488714 126.904 > 85 87 I 0.47290073810424 0.50518492643732 0.60315410488714 126.904 > 85 88 I 0.97290073810424 0.50518492643732 0.60315410488714 126.904 > 85 89 I 0.11940344560409 0.33404183240627 0.73759453617174 126.904 > 89 90 I 0.61940344560409 0.33404183240627 0.73759453617174 126.904 > 89 91 I 0.11940344560409 0.83404183240627 0.73759453617174 126.904 > 89 92 I 0.61940344560409 0.83404183240627 0.73759453617174 126.904 > 89 93 I 0.34303575275436 0.41699828122196 0.88770680263457 126.904 > 93 94 I 0.84303575275436 0.41699828122196 0.88770680263457 126.904 > 93 95 I 0.34303575275436 0.91699828122196 0.88770680263457 126.904 > 93 96 I 0.84303575275436 0.91699828122196 0.88770680263457 126.904 > 93 97 I 0.23321054225398 0.32678239136293 0.10731772611025 126.904 > 97 98 I 0.73321054225398 0.32678239136293 0.10731772611025 126.904 > 97 99 I 0.23321054225398 0.82678239136293 0.10731772611025 126.904 > 97 100 I 0.73321054225398 0.82678239136293 0.10731772611025 126.904 > 97 101 I 0.11940344560409 0.41595816759373 0.23759453617174 126.904 > 101 102 I 0.61940344560409 0.41595816759373 0.23759453617174 126.904 > 101 103 I 0.11940344560409 0.91595816759373 0.23759453617174 126.904 > 101 104 I 0.61940344560409 0.91595816759373 0.23759453617174 126.904 > 101 105 I 0.47290073810424 0.24481507356268 0.10315410488714 126.904 > 105 106 I 0.97290073810424 0.24481507356268 0.10315410488714 126.904 > 105 107 I 0.47290073810424 0.74481507356268 0.10315410488714 126.904 > 105 108 I 0.97290073810424 0.74481507356268 0.10315410488714 126.904 > 105 109 I 0.23321054225398 0.42321760863707 0.60731772611025 126.904 > 109 110 I 0.73321054225398 0.42321760863707 0.60731772611025 126.904 > 109 111 I 0.23321054225398 0.92321760863707 0.60731772611025 126.904 > 109 112 I 0.73321054225398 0.92321760863707 0.60731772611025 126.904 > 109 113 I 0.02709926189576 0.25518492643732 0.89684589511286 126.904 > 113 114 I 0.52709926189575 0.25518492643732 0.89684589511286 126.904 > 113 115 I 0.02709926189576 0.75518492643732 0.89684589511286 126.904 > 113 116 I 0.52709926189575 0.75518492643732 0.89684589511286 126.904 > 113 117 I 0.38059655439591 0.08404183240627 0.76240546382826 126.904 > 117 118 I 0.88059655439591 0.08404183240627 0.76240546382826 126.904 > 117 119 I 0.38059655439591 0.58404183240627 0.76240546382826 126.904 > 117 120 I 0.88059655439591 0.58404183240627 0.76240546382826 126.904 > 117 121 I 0.10036532138423 0.25853772089492 0.39313043080321 126.904 > 121 122 I 0.60036532138424 0.25853772089492 0.39313043080321 126.904 > 121 123 I 0.10036532138423 0.75853772089492 0.39313043080321 126.904 > 121 124 I 0.60036532138424 0.75853772089492 0.39313043080321 126.904 > 121 125 I 0.39963467861577 0.00853772089492 0.10686956919679 126.904 > 125 126 I 0.89963467861576 0.00853772089492 0.10686956919679 126.904 > 125 127 I 0.39963467861577 0.50853772089492 0.10686956919679 126.904 > 125 128 I 0.89963467861576 0.50853772089492 0.10686956919679 126.904 > 125 129 I 0.34303575275436 0.33300171877804 0.38770680263457 126.904 > 129 130 I 0.84303575275436 0.33300171877804 0.38770680263457 126.904 > 129 131 I 0.34303575275436 0.83300171877804 0.38770680263457 126.904 > 129 132 I 0.84303575275436 0.83300171877804 0.38770680263457 126.904 > 129 133 I 0.02709926189576 0.49481507356268 0.39684589511286 126.904 > 133 134 I 0.52709926189575 0.49481507356268 0.39684589511286 126.904 > 133 135 I 0.02709926189576 0.99481507356268 0.39684589511286 126.904 > 133 136 I 0.52709926189575 0.99481507356268 0.39684589511286 126.904 > 133 137 I 0.39963467861577 0.24146227910508 0.60686956919679 126.904 > 137 138 I 0.89963467861576 0.24146227910508 0.60686956919679 126.904 > 137 139 I 0.39963467861577 0.74146227910508 0.60686956919679 126.904 > 137 140 I 0.89963467861576 0.74146227910508 0.60686956919679 126.904 > 137 141 I 0.15696424724564 0.08300171877804 0.11229319736543 126.904 > 141 142 I 0.65696424724564 0.08300171877804 0.11229319736543 126.904 > 141 143 I 0.15696424724564 0.58300171877804 0.11229319736543 126.904 > 141 144 I 0.65696424724564 0.58300171877804 0.11229319736543 126.904 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.3266127 0.0000000 -0.1125560 0.0000000 8.8878427 0.0000000 -0.1125522 0.0000000 8.9153716 -------------------------- Born effective charges -------------------------- 1 In 2.5836319 0.0975108 0.1174449 -0.2411305 2.3020087 0.0833930 0.0627470 -0.0566624 3.0809318 2 In 2.5836319 0.0975108 0.1174449 -0.2411305 2.3020087 0.0833930 0.0627470 -0.0566624 3.0809318 3 In 2.6328746 0.2787815 0.1334417 0.2112118 2.5722502 0.1883691 0.4193523 0.1782634 2.0437634 4 In 2.6328746 -0.2787815 0.1334417 -0.2112118 2.5722502 -0.1883691 0.4193523 -0.1782634 2.0437634 5 In 2.5836319 -0.0975108 0.1174449 0.2411305 2.3020087 -0.0833930 0.0627470 0.0566624 3.0809318 6 In 2.6390890 -0.1091581 0.0061018 -0.2275644 2.7272187 0.3786433 -0.3891400 0.1010034 2.2348540 7 In 2.6328746 0.2787815 0.1334417 0.2112118 2.5722502 0.1883691 0.4193523 0.1782634 2.0437634 8 In 2.6390890 0.1091581 0.0061018 0.2275644 2.7272187 -0.3786433 -0.3891400 -0.1010034 2.2348540 9 In 2.6328746 -0.2787815 0.1334417 -0.2112118 2.5722502 -0.1883691 0.4193523 -0.1782634 2.0437634 10 In 2.6390890 -0.1091581 0.0061018 -0.2275644 2.7272187 0.3786433 -0.3891400 0.1010034 2.2348540 11 In 2.6390890 0.1091581 0.0061018 0.2275644 2.7272187 -0.3786433 -0.3891400 -0.1010034 2.2348540 12 In 2.5836319 -0.0975108 0.1174449 0.2411305 2.3020087 -0.0833930 0.0627470 0.0566624 3.0809318 13 Sn 4.2870478 -0.3513028 -0.4904221 0.2059950 3.5398177 -0.2318963 -0.3927412 -0.3512866 3.7835965 14 Sn 4.2870478 -0.3513028 -0.4904221 0.2059950 3.5398177 -0.2318963 -0.3927412 -0.3512866 3.7835965 15 Sn 4.2870478 0.3513028 -0.4904221 -0.2059950 3.5398177 0.2318963 -0.3927412 0.3512866 3.7835965 16 Sn 4.2870478 0.3513028 -0.4904221 -0.2059950 3.5398177 0.2318963 -0.3927412 0.3512866 3.7835965 17 I -2.2681085 0.0151831 0.0996202 -0.0604645 -2.1179181 0.1237038 -0.0029481 0.0053090 -2.6075188 18 I -2.1963525 0.5587751 0.0638103 0.4722497 -2.4675553 0.0551490 0.2395016 0.0510828 -1.6551274 19 I -3.1136771 0.4212989 -0.5048069 0.5173040 -1.8891375 -0.1373466 -0.3972600 0.0264953 -2.0256933 20 I -2.0323188 0.8452240 0.1851048 0.6618584 -2.1518351 0.2433292 0.0498759 0.3152128 -2.8360229 21 I -2.0323188 -0.8452240 0.1851048 -0.6618584 -2.1518351 -0.2433292 0.0498759 -0.3152128 -2.8360229 22 I -2.5321863 0.5393608 0.3897051 0.5863157 -2.5148493 0.4623438 0.4106125 0.1873351 -2.0187833 23 I -2.2681085 0.0151831 0.0996202 -0.0604645 -2.1179181 0.1237038 -0.0029481 0.0053090 -2.6075188 24 I -3.1136771 -0.4212989 -0.5048069 -0.5173040 -1.8891375 0.1373466 -0.3972600 -0.0264953 -2.0256933 25 I -2.0323188 0.8452240 0.1851048 0.6618584 -2.1518351 0.2433292 0.0498759 0.3152128 -2.8360229 26 I -2.2681085 -0.0151831 0.0996202 0.0604645 -2.1179181 -0.1237038 -0.0029481 -0.0053090 -2.6075188 27 I -2.5321863 -0.5393608 0.3897051 -0.5863157 -2.5148493 -0.4623438 0.4106125 -0.1873351 -2.0187833 28 I -2.0323188 -0.8452240 0.1851048 -0.6618584 -2.1518351 -0.2433292 0.0498759 -0.3152128 -2.8360229 29 I -2.5321863 -0.5393608 0.3897051 -0.5863157 -2.5148493 -0.4623438 0.4106125 -0.1873351 -2.0187833 30 I -2.2681085 -0.0151831 0.0996202 0.0604645 -2.1179181 -0.1237038 -0.0029481 -0.0053090 -2.6075188 31 I -2.1963525 -0.5587751 0.0638103 -0.4722497 -2.4675553 -0.0551490 0.2395016 -0.0510828 -1.6551274 32 I -2.1963525 0.5587751 0.0638103 0.4722497 -2.4675553 0.0551490 0.2395016 0.0510828 -1.6551274 33 I -3.1136771 0.4212989 -0.5048069 0.5173040 -1.8891375 -0.1373466 -0.3972600 0.0264953 -2.0256933 34 I -2.5321863 0.5393608 0.3897051 0.5863157 -2.5148493 0.4623438 0.4106125 0.1873351 -2.0187833 35 I -2.1963525 -0.5587751 0.0638103 -0.4722497 -2.4675553 -0.0551490 0.2395016 -0.0510828 -1.6551274 36 I -3.1136771 -0.4212989 -0.5048069 -0.5173040 -1.8891375 0.1373466 -0.3972600 -0.0264953 -2.0256933 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000011 (yyy) -0.00000011 (yyy) -0.00000011 (yyy) Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) --------------------------- 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 ... [ 6 6 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.38, Number of G-points: 311, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 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 0.467 ( 0.000 0.000 0.000) 0.000 0.540 ( 0.000 0.000 0.000) 0.000 0.741 ( 0.000 0.000 0.000) 0.000 0.803 ( 0.000 0.000 0.000) 0.000 0.864 ( 0.000 0.000 0.000) 0.000 0.887 ( 0.000 0.000 0.000) 0.000 0.927 ( 0.000 0.000 0.000) 0.000 0.932 ( 0.000 0.000 0.000) 0.000 0.962 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.020 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 1.064 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.098 ( 0.000 0.000 0.000) 0.000 1.101 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.127 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.286 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.327 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.425 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.496 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.628 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.431 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.883 ( 0.000 0.000 0.000) 0.000 2.977 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.643 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.221 ( 9.140 0.000 6.510) 11.222 0.281 ( 13.115 0.000 2.236) 13.304 0.443 ( 17.941 0.000 5.923) 18.894 0.539 ( 8.154 0.000 -1.602) 8.310 0.547 ( 4.215 0.000 -6.228) 7.520 0.753 ( 0.363 0.000 0.821) 0.898 0.802 ( -0.702 0.000 1.156) 1.352 0.864 ( 0.288 0.000 -1.255) 1.287 0.881 ( -0.132 0.000 -0.563) 0.578 0.914 ( -2.190 0.000 3.348) 4.000 0.950 ( 0.640 0.000 1.849) 1.957 0.965 ( 0.996 0.000 -0.881) 1.330 1.002 ( -1.281 0.000 -0.328) 1.323 1.013 ( -1.933 0.000 0.257) 1.950 1.038 ( -1.334 0.000 -0.723) 1.517 1.074 ( -1.985 0.000 -0.200) 1.995 1.079 ( -0.860 0.000 0.376) 0.939 1.079 ( 1.449 0.000 0.892) 1.702 1.093 ( -0.773 0.000 0.935) 1.213 1.105 ( -1.760 0.000 0.324) 1.790 1.136 ( 0.825 0.000 0.600) 1.020 1.140 ( 0.036 0.000 -1.970) 1.971 1.155 ( 1.184 0.000 -0.532) 1.298 1.161 ( -0.667 0.000 0.552) 0.866 1.187 ( -1.714 0.000 -1.010) 1.989 1.233 ( 0.385 0.000 -1.862) 1.901 1.251 ( 2.393 0.000 -3.486) 4.228 1.283 ( 2.784 0.000 -3.327) 4.338 1.288 ( -2.032 0.000 4.257) 4.717 1.304 ( 0.934 0.000 -3.351) 3.479 1.328 ( -0.882 0.000 0.098) 0.887 1.354 ( -2.244 0.000 3.132) 3.853 1.364 ( 0.335 0.000 0.594) 0.682 1.366 ( -4.514 0.000 0.887) 4.600 1.397 ( -0.482 0.000 -1.720) 1.786 1.399 ( 1.507 0.000 0.500) 1.588 1.405 ( 0.207 0.000 0.138) 0.249 1.412 ( -0.438 0.000 0.865) 0.969 1.429 ( -0.344 0.000 0.172) 0.385 1.447 ( 2.547 0.000 -3.088) 4.003 1.461 ( -0.266 0.000 -0.262) 0.373 1.463 ( -0.477 0.000 0.468) 0.668 1.474 ( 0.851 0.000 -1.495) 1.721 1.499 ( 0.765 0.000 -2.171) 2.302 1.526 ( 1.584 0.000 3.531) 3.870 1.535 ( 0.756 0.000 -1.145) 1.372 1.543 ( -1.848 0.000 0.112) 1.852 1.557 ( 3.471 0.000 2.000) 4.006 1.603 ( -0.034 0.000 2.494) 2.495 1.608 ( 0.440 0.000 -0.737) 0.858 1.616 ( -0.210 0.000 -2.562) 2.571 1.632 ( 2.358 0.000 1.454) 2.770 1.640 ( 1.671 0.000 0.547) 1.758 1.646 ( 1.876 0.000 -3.451) 3.928 1.676 ( 0.088 0.000 1.790) 1.792 1.684 ( -1.156 0.000 2.354) 2.622 1.685 ( 2.621 0.000 -0.735) 2.722 1.775 ( 0.531 0.000 -0.154) 0.553 1.781 ( -0.186 0.000 2.210) 2.218 1.796 ( 0.673 0.000 0.884) 1.111 1.829 ( -1.515 0.000 0.498) 1.594 1.833 ( 0.551 0.000 -0.433) 0.701 1.887 ( -0.002 0.000 0.259) 0.259 1.907 ( 0.474 0.000 0.725) 0.866 1.921 ( -0.864 0.000 -3.009) 3.131 1.922 ( 1.494 0.000 -1.368) 2.026 1.970 ( 0.290 0.000 0.239) 0.376 2.019 ( -6.951 0.000 -2.980) 7.563 2.033 ( -1.645 0.000 -2.753) 3.207 2.039 ( -0.302 0.000 0.039) 0.304 2.123 ( -2.923 0.000 1.158) 3.144 2.157 ( -6.172 0.000 -0.880) 6.234 2.196 ( -0.647 0.000 0.125) 0.659 2.232 ( -4.258 0.000 0.907) 4.354 2.261 ( -3.530 0.000 0.565) 3.575 2.273 ( -3.230 0.000 -0.234) 3.239 2.288 ( -2.895 0.000 -0.889) 3.029 2.302 ( -0.448 0.000 0.367) 0.579 2.310 ( -2.176 0.000 -0.327) 2.201 2.337 ( -0.661 0.000 2.581) 2.664 2.364 ( -2.053 0.000 -1.783) 2.719 2.383 ( -2.344 0.000 -0.429) 2.383 2.406 ( -6.717 0.000 0.030) 6.717 2.436 ( 0.874 0.000 0.969) 1.305 2.460 ( 0.659 0.000 0.177) 0.682 2.497 ( -0.654 0.000 -1.873) 1.984 2.509 ( 0.052 0.000 2.070) 2.071 2.525 ( -0.202 0.000 -2.012) 2.022 2.545 ( 1.373 0.000 -1.968) 2.400 2.598 ( 0.164 0.000 0.830) 0.846 2.599 ( 0.481 0.000 -0.201) 0.521 2.657 ( 0.458 0.000 -1.219) 1.303 2.658 ( 1.195 0.000 1.972) 2.306 2.674 ( -0.321 0.000 0.295) 0.436 2.711 ( -0.185 0.000 3.845) 3.849 2.812 ( 6.324 0.000 1.301) 6.456 2.814 ( -1.526 0.000 -0.854) 1.749 2.890 ( 5.477 0.000 1.197) 5.607 2.951 ( 3.520 0.000 -0.619) 3.574 2.969 ( -0.743 0.000 2.334) 2.449 3.030 ( 2.104 0.000 2.219) 3.057 3.055 ( -2.703 0.000 -1.833) 3.266 3.204 ( 3.491 0.000 -2.832) 4.495 3.393 ( 4.979 0.000 -15.833) 16.598 3.606 ( -1.622 0.000 0.203) 1.635 3.665 ( 1.858 0.000 0.694) 1.983 3.696 ( -1.497 0.000 2.084) 2.565 3.704 ( 2.019 0.000 6.284) 6.600 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 9.206 0.000 5.991) 10.984 0.522 ( 10.350 0.000 0.761) 10.378 0.627 ( 7.977 0.000 -3.779) 8.827 0.656 ( 7.497 0.000 -1.733) 7.695 0.728 ( 4.549 0.000 -4.012) 6.065 0.791 ( -0.851 0.000 -0.394) 0.937 0.794 ( 1.043 0.000 1.575) 1.888 0.846 ( -1.039 0.000 -0.858) 1.348 0.904 ( -1.769 0.000 2.788) 3.302 0.911 ( 5.010 0.000 2.777) 5.728 0.971 ( -2.428 0.000 -0.074) 2.429 0.972 ( -1.019 0.000 -0.764) 1.273 0.983 ( 1.390 0.000 1.556) 2.087 0.992 ( -4.414 0.000 0.763) 4.479 1.007 ( 1.511 0.000 0.732) 1.679 1.009 ( -3.379 0.000 1.078) 3.546 1.023 ( -1.146 0.000 -0.876) 1.442 1.064 ( -0.645 0.000 -0.699) 0.952 1.079 ( -2.961 0.000 -1.817) 3.474 1.110 ( 0.351 0.000 2.295) 2.322 1.142 ( 0.566 0.000 -1.251) 1.374 1.144 ( 0.475 0.000 -1.702) 1.767 1.158 ( 2.051 0.000 2.211) 3.016 1.168 ( 0.252 0.000 1.815) 1.833 1.204 ( 1.371 0.000 0.145) 1.379 1.228 ( 0.473 0.000 0.111) 0.485 1.240 ( -2.420 0.000 -0.975) 2.609 1.272 ( -3.078 0.000 3.605) 4.740 1.274 ( -0.313 0.000 -1.866) 1.892 1.307 ( 0.531 0.000 -0.439) 0.689 1.309 ( -1.072 0.000 -0.270) 1.106 1.322 ( 0.960 0.000 -2.226) 2.424 1.346 ( 0.837 0.000 2.484) 2.621 1.362 ( -1.009 0.000 -2.162) 2.385 1.376 ( -0.875 0.000 -0.426) 0.973 1.403 ( -1.886 0.000 -0.530) 1.960 1.418 ( 0.292 0.000 0.850) 0.899 1.436 ( 4.794 0.000 -6.598) 8.155 1.438 ( 0.543 0.000 3.056) 3.104 1.439 ( 0.382 0.000 -0.298) 0.485 1.461 ( -0.259 0.000 -0.191) 0.322 1.475 ( 1.366 0.000 -0.378) 1.417 1.497 ( 0.606 0.000 -1.234) 1.375 1.509 ( -0.661 0.000 -1.267) 1.429 1.513 ( 1.434 0.000 0.631) 1.567 1.537 ( -1.441 0.000 -0.889) 1.693 1.544 ( -2.728 0.000 1.713) 3.221 1.567 ( -0.551 0.000 -0.978) 1.123 1.571 ( -0.342 0.000 -1.159) 1.209 1.592 ( -2.072 0.000 1.658) 2.654 1.637 ( 1.799 0.000 -0.505) 1.869 1.668 ( -0.372 0.000 2.077) 2.110 1.669 ( 1.970 0.000 -0.330) 1.997 1.684 ( 1.449 0.000 0.367) 1.494 1.693 ( 0.298 0.000 0.322) 0.439 1.735 ( 1.047 0.000 -0.459) 1.143 1.765 ( 3.954 0.000 3.008) 4.968 1.775 ( -0.303 0.000 0.358) 0.469 1.785 ( -0.972 0.000 1.159) 1.513 1.796 ( -1.163 0.000 4.614) 4.758 1.801 ( -3.077 0.000 -4.319) 5.303 1.837 ( -1.401 0.000 -2.393) 2.773 1.855 ( 3.695 0.000 1.250) 3.901 1.895 ( -0.138 0.000 0.285) 0.317 1.916 ( -0.235 0.000 1.035) 1.061 1.928 ( -0.456 0.000 2.358) 2.402 1.941 ( -1.745 0.000 -0.560) 1.833 1.946 ( 1.257 0.000 -0.490) 1.349 2.008 ( -0.753 0.000 -1.853) 2.000 2.026 ( 1.355 0.000 -1.469) 1.999 2.083 ( -1.537 0.000 -0.649) 1.668 2.095 ( -1.907 0.000 0.134) 1.912 2.158 ( -3.011 0.000 0.746) 3.102 2.166 ( -2.060 0.000 -1.039) 2.307 2.194 ( -4.620 0.000 1.062) 4.741 2.209 ( -2.959 0.000 -0.901) 3.093 2.216 ( -3.058 0.000 -0.866) 3.178 2.263 ( -3.345 0.000 0.140) 3.348 2.278 ( -2.437 0.000 0.493) 2.486 2.280 ( -2.291 0.000 -0.243) 2.304 2.313 ( -2.208 0.000 -0.701) 2.316 2.336 ( -1.070 0.000 0.111) 1.075 2.361 ( -0.353 0.000 1.617) 1.655 2.442 ( -2.363 0.000 -0.239) 2.376 2.464 ( 0.295 0.000 -1.994) 2.016 2.465 ( 0.274 0.000 1.069) 1.104 2.500 ( 0.269 0.000 -0.012) 0.269 2.529 ( 0.295 0.000 0.055) 0.300 2.531 ( -0.505 0.000 -1.720) 1.792 2.566 ( -1.570 0.000 -0.607) 1.683 2.624 ( 1.697 0.000 -0.235) 1.713 2.654 ( -0.560 0.000 0.695) 0.892 2.696 ( 2.262 0.000 -0.751) 2.383 2.717 ( 1.434 0.000 0.165) 1.444 2.729 ( -0.010 0.000 2.001) 2.001 2.781 ( -1.637 0.000 -1.273) 2.074 2.941 ( 4.378 0.000 0.609) 4.420 2.982 ( 2.490 0.000 1.918) 3.143 2.984 ( 0.438 0.000 -1.923) 1.972 2.984 ( 0.382 0.000 2.636) 2.663 3.024 ( 1.013 0.000 -0.171) 1.028 3.101 ( 2.103 0.000 6.074) 6.428 3.228 ( 1.849 0.000 -3.016) 3.538 3.340 ( 1.560 0.000 -12.316) 12.415 3.576 ( -1.443 0.000 0.163) 1.452 3.679 ( -1.118 0.000 0.207) 1.137 3.709 ( 1.510 0.000 1.168) 1.909 3.792 ( 1.548 0.000 4.993) 5.228 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.000 0.000 0.000) 0.000 0.659 ( -0.000 0.000 -0.000) 0.000 0.662 ( 0.000 0.000 0.000) 0.000 0.690 ( -0.000 0.000 0.000) 0.000 0.767 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 0.812 ( 0.000 0.000 0.000) 0.000 0.813 ( 0.000 0.000 -0.000) 0.000 0.873 ( 0.000 0.000 -0.000) 0.000 0.897 ( 0.000 0.000 0.000) 0.000 0.919 ( 0.000 0.000 0.000) 0.000 0.955 ( 0.000 0.000 0.000) 0.000 0.981 ( -0.000 0.000 0.000) 0.000 0.991 ( 0.000 0.000 0.000) 0.000 1.012 ( 0.000 0.000 0.000) 0.000 1.016 ( -0.000 0.000 0.000) 0.000 1.024 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.126 ( -0.000 0.000 -0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.143 ( 0.000 0.000 0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.233 ( -0.000 0.000 -0.000) 0.000 1.272 ( 0.000 0.000 -0.000) 0.000 1.275 ( 0.000 0.000 -0.000) 0.000 1.276 ( -0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 -0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 -0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.467 ( -0.000 0.000 0.000) 0.000 1.483 ( 0.000 0.000 -0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.507 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 -0.000) 0.000 1.521 ( -0.000 0.000 -0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 -0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 -0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.667 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 -0.000) 0.000 1.723 ( -0.000 0.000 0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.805 ( -0.000 0.000 -0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.863 ( -0.000 0.000 -0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 -0.000) 0.000 2.038 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 -0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.143 ( -0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 -0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 -0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.383 ( -0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 -0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.642 ( -0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.731 ( -0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.973 ( 0.000 0.000 -0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 -0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 -0.000) 0.000 3.562 ( 0.000 0.000 -0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/40) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.208 ( 0.000 10.713 0.000) 10.713 0.282 ( 0.000 14.155 0.000) 14.155 0.396 ( 0.000 19.580 0.000) 19.580 0.560 ( 0.000 8.416 0.000) 8.416 0.592 ( 0.000 4.911 0.000) 4.911 0.759 ( 0.000 1.580 0.000) 1.580 0.781 ( 0.000 -1.535 0.000) 1.535 0.884 ( 0.000 -0.806 0.000) 0.806 0.917 ( 0.000 -0.493 0.000) 0.493 0.920 ( 0.000 -3.154 0.000) 3.154 0.948 ( 0.000 3.204 0.000) 3.204 0.956 ( 0.000 1.423 0.000) 1.423 0.977 ( 0.000 -2.664 0.000) 2.664 1.003 ( 0.000 -1.913 0.000) 1.913 1.038 ( 0.000 -2.548 0.000) 2.548 1.049 ( 0.000 -1.303 0.000) 1.303 1.064 ( 0.000 -1.836 0.000) 1.836 1.074 ( 0.000 -1.492 0.000) 1.492 1.108 ( 0.000 0.460 0.000) 0.460 1.115 ( 0.000 -0.384 0.000) 0.384 1.122 ( 0.000 -0.253 0.000) 0.253 1.149 ( 0.000 0.415 0.000) 0.415 1.162 ( 0.000 -0.624 0.000) 0.624 1.190 ( 0.000 -0.571 0.000) 0.571 1.216 ( 0.000 2.144 0.000) 2.144 1.224 ( 0.000 -2.617 0.000) 2.617 1.237 ( 0.000 -0.013 0.000) 0.013 1.256 ( 0.000 1.349 0.000) 1.349 1.269 ( 0.000 0.682 0.000) 0.682 1.309 ( 0.000 -2.524 0.000) 2.524 1.336 ( 0.000 0.570 0.000) 0.570 1.341 ( 0.000 -1.057 0.000) 1.057 1.376 ( 0.000 -0.458 0.000) 0.458 1.385 ( 0.000 1.118 0.000) 1.118 1.394 ( 0.000 0.911 0.000) 0.911 1.410 ( 0.000 -0.531 0.000) 0.531 1.419 ( 0.000 -0.570 0.000) 0.570 1.429 ( 0.000 0.615 0.000) 0.615 1.436 ( 0.000 -1.846 0.000) 1.846 1.474 ( 0.000 3.002 0.000) 3.002 1.478 ( 0.000 1.446 0.000) 1.446 1.485 ( 0.000 1.489 0.000) 1.489 1.511 ( 0.000 1.490 0.000) 1.490 1.511 ( 0.000 0.747 0.000) 0.747 1.519 ( 0.000 1.620 0.000) 1.620 1.537 ( 0.000 0.027 0.000) 0.027 1.560 ( 0.000 1.773 0.000) 1.773 1.569 ( 0.000 0.966 0.000) 0.966 1.578 ( 0.000 0.770 0.000) 0.770 1.608 ( 0.000 -0.480 0.000) 0.480 1.631 ( 0.000 1.462 0.000) 1.462 1.634 ( 0.000 2.394 0.000) 2.394 1.648 ( 0.000 1.466 0.000) 1.466 1.658 ( 0.000 -1.718 0.000) 1.718 1.663 ( 0.000 0.626 0.000) 0.626 1.715 ( 0.000 -0.480 0.000) 0.480 1.716 ( 0.000 2.353 0.000) 2.353 1.768 ( 0.000 1.772 0.000) 1.772 1.781 ( 0.000 0.849 0.000) 0.849 1.782 ( 0.000 -0.202 0.000) 0.202 1.842 ( 0.000 -0.502 0.000) 0.502 1.873 ( 0.000 -1.118 0.000) 1.118 1.881 ( 0.000 -0.474 0.000) 0.474 1.889 ( 0.000 -0.663 0.000) 0.663 1.907 ( 0.000 -2.278 0.000) 2.278 1.926 ( 0.000 0.868 0.000) 0.868 1.942 ( 0.000 -0.796 0.000) 0.796 1.943 ( 0.000 -1.371 0.000) 1.371 2.031 ( 0.000 -0.648 0.000) 0.648 2.079 ( 0.000 0.341 0.000) 0.341 2.099 ( 0.000 0.003 0.000) 0.003 2.112 ( 0.000 -5.314 0.000) 5.314 2.209 ( 0.000 -1.700 0.000) 1.700 2.238 ( 0.000 -2.600 0.000) 2.600 2.252 ( 0.000 -4.231 0.000) 4.231 2.257 ( 0.000 -2.912 0.000) 2.912 2.285 ( 0.000 -4.241 0.000) 4.241 2.292 ( 0.000 -2.546 0.000) 2.546 2.297 ( 0.000 -3.388 0.000) 3.388 2.339 ( 0.000 -2.824 0.000) 2.824 2.368 ( 0.000 1.645 0.000) 1.645 2.403 ( 0.000 -2.885 0.000) 2.885 2.428 ( 0.000 -0.754 0.000) 0.754 2.431 ( 0.000 -3.505 0.000) 3.505 2.447 ( 0.000 1.051 0.000) 1.051 2.469 ( 0.000 1.645 0.000) 1.645 2.471 ( 0.000 -1.574 0.000) 1.574 2.514 ( 0.000 0.525 0.000) 0.525 2.576 ( 0.000 1.647 0.000) 1.647 2.589 ( 0.000 2.118 0.000) 2.118 2.608 ( 0.000 1.666 0.000) 1.666 2.612 ( 0.000 2.452 0.000) 2.452 2.657 ( 0.000 -2.290 0.000) 2.290 2.687 ( 0.000 -1.639 0.000) 1.639 2.698 ( 0.000 -0.901 0.000) 0.901 2.760 ( 0.000 2.011 0.000) 2.011 2.856 ( 0.000 -0.875 0.000) 0.875 2.858 ( 0.000 2.476 0.000) 2.476 2.898 ( 0.000 1.539 0.000) 1.539 2.948 ( 0.000 -1.502 0.000) 1.502 3.037 ( 0.000 1.567 0.000) 1.567 3.122 ( 0.000 -0.088 0.000) 0.088 3.201 ( 0.000 5.093 0.000) 5.093 3.455 ( 0.000 1.227 0.000) 1.227 3.556 ( 0.000 -2.977 0.000) 2.977 3.618 ( 0.000 -2.132 0.000) 2.132 3.684 ( 0.000 2.825 0.000) 2.825 3.706 ( 0.000 3.068 0.000) 3.068 ======================= Grid point 8 (6/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 5.459 6.359 3.794) 9.200 0.322 ( 6.375 7.071 6.638) 11.606 0.515 ( 0.953 2.568 -3.660) 4.571 0.625 ( 13.656 11.896 1.010) 18.139 0.654 ( 5.453 6.516 -5.178) 9.950 0.767 ( 1.114 1.948 1.592) 2.752 0.793 ( 0.143 -0.909 1.058) 1.402 0.869 ( -0.109 0.079 -0.961) 0.971 0.908 ( -1.513 -0.222 1.675) 2.268 0.918 ( -1.775 0.772 1.239) 2.298 0.942 ( 1.380 0.549 -0.116) 1.489 0.957 ( -0.481 -0.621 0.973) 1.250 0.995 ( 0.527 -1.005 0.305) 1.175 1.004 ( -0.766 -0.962 0.311) 1.268 1.026 ( -1.364 -1.174 -0.870) 1.999 1.042 ( -0.211 -2.869 0.816) 2.990 1.060 ( -0.444 -1.977 -0.530) 2.094 1.064 ( -0.260 -0.660 -0.055) 0.711 1.081 ( -1.133 -0.644 0.547) 1.414 1.111 ( -2.142 0.645 -0.679) 2.337 1.124 ( -0.875 -0.796 -0.536) 1.299 1.141 ( 0.570 -0.197 1.189) 1.333 1.164 ( 0.353 -0.219 -0.098) 0.427 1.187 ( -1.387 0.387 -0.294) 1.469 1.195 ( 1.156 -1.427 -1.492) 2.366 1.216 ( -2.995 1.811 -1.617) 3.855 1.226 ( 1.029 -1.334 -0.761) 1.849 1.274 ( 0.487 -0.166 -0.379) 0.639 1.296 ( 0.815 0.134 3.832) 3.920 1.303 ( 0.125 -2.346 0.097) 2.351 1.317 ( 0.281 0.311 -2.749) 2.781 1.348 ( -1.205 -1.416 1.752) 2.555 1.354 ( -1.826 0.303 0.165) 1.858 1.370 ( -1.819 0.460 -0.849) 2.059 1.382 ( -0.750 -0.711 0.495) 1.146 1.410 ( 0.222 0.428 -0.538) 0.722 1.413 ( -0.416 0.707 0.342) 0.889 1.431 ( 1.089 0.124 -2.326) 2.571 1.436 ( -1.155 0.920 -0.014) 1.476 1.452 ( -0.488 1.166 -0.980) 1.599 1.454 ( -0.032 0.536 -1.264) 1.373 1.477 ( 0.859 0.048 -2.895) 3.020 1.490 ( -2.061 1.652 1.323) 2.954 1.517 ( -0.515 0.393 0.468) 0.799 1.534 ( 0.544 1.986 -1.354) 2.464 1.549 ( -0.194 1.035 2.043) 2.298 1.561 ( 2.256 2.173 -0.342) 3.152 1.577 ( 1.378 1.147 1.690) 2.463 1.589 ( -0.548 -0.288 -0.025) 0.620 1.606 ( -1.539 -0.537 -0.759) 1.798 1.625 ( 1.648 -0.643 0.634) 1.879 1.628 ( -0.210 1.247 0.593) 1.397 1.658 ( 1.247 1.441 0.176) 1.914 1.675 ( 1.424 0.908 -0.671) 1.818 1.682 ( 2.377 1.780 0.373) 2.993 1.699 ( 0.589 1.751 -0.968) 2.086 1.719 ( -0.921 1.392 1.752) 2.420 1.759 ( 0.571 -0.301 1.634) 1.757 1.779 ( 0.811 -1.030 0.532) 1.415 1.791 ( -0.346 0.057 1.378) 1.422 1.831 ( 1.420 -0.025 -1.635) 2.166 1.842 ( -1.550 0.866 0.388) 1.817 1.879 ( -0.739 -1.546 -0.275) 1.735 1.884 ( -0.061 -0.231 1.010) 1.038 1.911 ( 0.551 -0.321 -0.924) 1.123 1.932 ( 0.435 -0.324 -1.663) 1.749 1.959 ( 0.409 -1.281 -0.684) 1.509 1.991 ( -5.411 -2.600 -2.131) 6.371 1.998 ( -1.164 -3.551 0.132) 3.739 2.035 ( 0.291 -0.137 -0.731) 0.798 2.067 ( -2.366 -1.923 0.408) 3.076 2.155 ( -2.127 -4.301 2.560) 5.438 2.177 ( -2.115 0.192 -0.167) 2.131 2.182 ( -1.706 -1.977 0.030) 2.611 2.231 ( -2.868 -3.390 0.118) 4.442 2.244 ( -1.959 -3.334 -0.236) 3.874 2.262 ( -1.530 -1.977 -0.986) 2.687 2.275 ( -1.299 -3.269 -0.766) 3.600 2.282 ( -3.911 -1.390 1.192) 4.318 2.316 ( -2.448 -3.220 0.176) 4.049 2.329 ( -1.621 -0.797 0.023) 1.807 2.348 ( -1.911 -0.698 0.295) 2.056 2.410 ( 0.221 -1.872 -1.302) 2.291 2.429 ( -1.206 1.294 1.222) 2.150 2.450 ( 0.462 -0.325 -0.501) 0.755 2.479 ( -0.110 -0.963 0.410) 1.052 2.510 ( 0.712 0.732 -0.356) 1.082 2.550 ( -0.383 0.544 -2.600) 2.684 2.552 ( 0.687 -1.566 0.563) 1.800 2.614 ( 0.508 1.697 1.330) 2.215 2.628 ( 0.398 1.651 0.532) 1.780 2.651 ( 0.713 -0.848 -0.706) 1.314 2.667 ( 0.172 0.706 0.081) 0.731 2.683 ( 1.071 -0.369 2.155) 2.435 2.723 ( -0.322 1.645 1.069) 1.988 2.804 ( 4.695 -0.122 -0.028) 4.697 2.826 ( -0.359 0.615 -0.678) 0.983 2.863 ( 4.276 1.029 0.158) 4.401 2.931 ( 2.344 -1.211 0.253) 2.651 2.999 ( -0.845 3.135 0.497) 3.285 3.017 ( 3.102 -0.133 3.062) 4.361 3.170 ( -0.790 3.818 0.065) 3.899 3.193 ( 2.419 0.234 -3.705) 4.431 3.398 ( 3.003 0.337 -14.540) 14.851 3.588 ( 0.712 -1.525 1.014) 1.965 3.615 ( -2.275 -3.235 6.695) 7.777 3.692 ( -0.140 1.889 0.114) 1.898 3.734 ( 0.607 0.429 3.685) 3.759 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 10.197 0.444 3.213) 10.700 0.507 ( 7.714 1.294 3.307) 8.492 0.576 ( 7.481 -0.845 -2.188) 7.840 0.720 ( 5.993 2.124 -4.860) 8.003 0.767 ( 2.016 4.340 -1.842) 5.128 0.796 ( 0.216 0.795 -0.447) 0.938 0.816 ( -0.203 1.628 -0.038) 1.641 0.865 ( -2.408 1.169 -0.136) 2.681 0.872 ( -0.393 -0.994 1.260) 1.653 0.933 ( -1.857 -1.420 1.027) 2.553 0.947 ( -1.524 -0.977 -0.383) 1.850 0.965 ( 0.307 -0.239 0.067) 0.395 0.984 ( -4.524 -1.224 0.639) 4.730 0.997 ( -0.401 -0.062 0.466) 0.618 1.006 ( 1.073 0.409 0.224) 1.170 1.022 ( -0.050 0.295 1.010) 1.054 1.026 ( 0.708 1.613 2.562) 3.109 1.051 ( -0.547 -1.265 -0.082) 1.381 1.080 ( -0.707 -1.189 0.208) 1.399 1.108 ( -0.847 -0.516 0.739) 1.237 1.111 ( -0.013 -2.358 0.780) 2.484 1.131 ( -0.609 -0.370 -2.635) 2.729 1.149 ( 1.387 -0.225 -0.178) 1.416 1.171 ( -0.258 -0.414 0.237) 0.542 1.185 ( 1.049 -0.762 0.182) 1.309 1.235 ( 1.772 -0.566 1.170) 2.198 1.238 ( 0.755 -0.224 -0.052) 0.789 1.266 ( -3.688 -0.036 -1.024) 3.827 1.282 ( -0.413 0.217 1.350) 1.428 1.292 ( -1.907 0.041 -0.471) 1.965 1.308 ( -1.434 -1.733 -0.190) 2.257 1.316 ( 0.046 0.229 0.208) 0.313 1.330 ( -0.401 -1.170 0.282) 1.269 1.357 ( 0.485 -0.693 0.492) 0.979 1.375 ( -1.041 -2.414 -0.412) 2.661 1.385 ( -1.139 0.246 -0.451) 1.250 1.407 ( 0.393 0.204 -0.829) 0.940 1.419 ( -0.416 -0.948 -0.857) 1.344 1.444 ( -1.274 -0.592 0.358) 1.450 1.449 ( 1.145 1.371 -1.419) 2.282 1.461 ( 2.256 1.618 -2.172) 3.525 1.473 ( 0.851 -0.292 -0.564) 1.062 1.484 ( 1.024 -0.020 -0.017) 1.025 1.512 ( -0.443 0.316 -0.817) 0.982 1.536 ( -1.942 -0.247 1.716) 2.603 1.546 ( -0.699 -0.312 0.134) 0.777 1.558 ( 1.104 1.724 -0.742) 2.178 1.564 ( -0.728 0.324 -0.609) 1.003 1.591 ( -0.052 1.357 -0.896) 1.627 1.611 ( -1.692 2.334 1.002) 3.052 1.633 ( 1.885 0.205 -0.238) 1.911 1.667 ( 1.373 -1.253 1.259) 2.245 1.683 ( 0.419 -0.013 1.051) 1.131 1.697 ( -1.492 0.302 -0.567) 1.624 1.705 ( 0.718 2.357 -0.312) 2.483 1.732 ( 1.462 -0.211 -0.178) 1.488 1.761 ( 3.172 -1.130 3.136) 4.602 1.767 ( -1.224 0.501 0.324) 1.362 1.790 ( -0.939 -0.087 2.312) 2.497 1.797 ( -1.859 -0.639 0.767) 2.110 1.818 ( 1.149 -0.292 -2.559) 2.820 1.820 ( -1.502 0.663 0.086) 1.644 1.849 ( 0.829 0.288 0.319) 0.933 1.887 ( 0.268 -0.557 1.264) 1.407 1.889 ( -0.012 -0.639 -1.269) 1.421 1.926 ( 0.145 -0.246 0.585) 0.651 1.949 ( 1.224 0.270 -0.488) 1.345 1.960 ( 0.378 0.453 0.072) 0.595 2.009 ( 1.098 -1.254 -0.275) 1.690 2.028 ( 0.157 0.134 -0.192) 0.282 2.043 ( -1.438 -1.546 -0.316) 2.135 2.096 ( -1.896 -1.105 -1.394) 2.600 2.131 ( -4.005 -3.929 -1.509) 5.810 2.160 ( -1.472 -2.777 -0.790) 3.241 2.161 ( -2.474 -0.340 1.336) 2.833 2.187 ( -2.984 -2.041 0.995) 3.749 2.202 ( -2.971 -0.661 0.009) 3.044 2.227 ( -1.944 -1.718 -0.454) 2.633 2.253 ( -0.480 -1.201 -1.136) 1.721 2.275 ( -1.084 0.036 -0.328) 1.133 2.315 ( -1.340 0.286 1.391) 1.953 2.329 ( -1.873 -0.616 0.548) 2.046 2.375 ( -1.130 0.082 -0.624) 1.293 2.441 ( 0.621 -1.102 0.197) 1.280 2.461 ( 0.197 -0.591 -0.508) 0.804 2.473 ( 0.914 0.015 0.781) 1.203 2.483 ( -3.367 1.422 -0.464) 3.685 2.522 ( 0.124 -0.483 0.138) 0.517 2.548 ( -0.192 -0.554 -2.631) 2.695 2.590 ( -2.705 1.598 0.328) 3.159 2.618 ( -0.153 0.223 0.936) 0.975 2.646 ( -0.373 -0.517 -0.301) 0.705 2.715 ( 2.325 1.300 0.172) 2.670 2.721 ( 1.286 -0.083 0.075) 1.291 2.747 ( 0.605 1.947 2.210) 3.007 2.799 ( -0.744 1.013 -0.725) 1.451 2.895 ( 1.159 -1.694 -0.708) 2.171 2.922 ( 3.142 -1.171 0.275) 3.364 3.003 ( 3.935 0.139 1.698) 4.288 3.016 ( 1.466 1.588 1.018) 2.390 3.104 ( 2.051 1.651 4.273) 5.019 3.131 ( -1.732 4.791 -0.231) 5.100 3.206 ( 1.671 -1.986 -3.104) 4.046 3.338 ( 1.334 -0.439 -11.059) 11.148 3.585 ( -1.758 0.614 2.430) 3.061 3.618 ( -0.257 -4.113 -1.029) 4.247 3.711 ( 0.578 -0.799 2.694) 2.869 3.767 ( 0.083 -2.250 2.756) 3.558 ======================= Grid point 10 (8/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -0.000 -0.294 -0.000) 0.294 0.629 ( -0.000 -0.324 0.000) 0.324 0.671 ( -0.000 0.068 0.000) 0.068 0.748 ( 0.000 -0.727 0.000) 0.727 0.760 ( -0.000 2.642 0.000) 2.642 0.795 ( 0.000 0.820 0.000) 0.820 0.814 ( -0.000 0.685 0.000) 0.685 0.829 ( 0.000 -2.481 -0.000) 2.481 0.854 ( 0.000 2.462 0.000) 2.462 0.890 ( 0.000 -0.102 0.000) 0.102 0.910 ( -0.000 -0.957 0.000) 0.957 0.921 ( -0.000 -2.046 -0.000) 2.046 0.978 ( 0.000 -1.237 0.000) 1.237 0.983 ( -0.000 -0.570 -0.000) 0.570 1.008 ( 0.000 -0.617 0.000) 0.617 1.031 ( 0.000 0.751 -0.000) 0.751 1.044 ( -0.000 0.938 0.000) 0.938 1.052 ( 0.000 1.343 -0.000) 1.343 1.085 ( 0.000 -2.393 -0.000) 2.393 1.105 ( 0.000 -2.713 0.000) 2.713 1.117 ( -0.000 -1.057 -0.000) 1.057 1.135 ( 0.000 -0.835 -0.000) 0.835 1.160 ( 0.000 -3.068 -0.000) 3.068 1.174 ( 0.000 -0.521 0.000) 0.521 1.200 ( 0.000 -1.015 0.000) 1.015 1.228 ( 0.000 0.886 0.000) 0.886 1.235 ( -0.000 -0.985 -0.000) 0.985 1.261 ( -0.000 0.197 0.000) 0.197 1.276 ( 0.000 1.206 0.000) 1.206 1.283 ( 0.000 -0.023 0.000) 0.023 1.311 ( 0.000 -1.772 -0.000) 1.772 1.314 ( -0.000 1.528 0.000) 1.528 1.332 ( -0.000 1.401 0.000) 1.401 1.342 ( 0.000 -0.821 -0.000) 0.821 1.355 ( 0.000 -3.780 0.000) 3.780 1.386 ( 0.000 1.162 0.000) 1.162 1.392 ( -0.000 -1.426 -0.000) 1.426 1.420 ( 0.000 -2.260 0.000) 2.260 1.442 ( 0.000 -0.612 -0.000) 0.612 1.461 ( 0.000 0.843 -0.000) 0.843 1.469 ( 0.000 -1.894 0.000) 1.894 1.488 ( -0.000 -1.691 -0.000) 1.691 1.499 ( -0.000 2.389 -0.000) 2.389 1.507 ( 0.000 0.352 0.000) 0.352 1.515 ( 0.000 0.869 0.000) 0.869 1.524 ( -0.000 1.840 -0.000) 1.840 1.550 ( -0.000 -0.946 0.000) 0.946 1.572 ( 0.000 -0.424 -0.000) 0.424 1.580 ( 0.000 2.147 0.000) 2.147 1.603 ( 0.000 3.004 0.000) 3.004 1.648 ( 0.000 0.127 0.000) 0.127 1.660 ( -0.000 0.628 0.000) 0.628 1.683 ( 0.000 0.286 -0.000) 0.286 1.709 ( -0.000 1.868 -0.000) 1.868 1.711 ( 0.000 -0.219 0.000) 0.219 1.738 ( -0.000 1.467 0.000) 1.467 1.740 ( 0.000 0.267 0.000) 0.267 1.761 ( -0.000 -1.383 -0.000) 1.383 1.799 ( 0.000 -0.516 0.000) 0.516 1.809 ( -0.000 1.795 -0.000) 1.795 1.831 ( 0.000 -0.365 0.000) 0.365 1.840 ( -0.000 -1.823 0.000) 1.823 1.861 ( 0.000 0.420 0.000) 0.420 1.883 ( 0.000 -3.213 -0.000) 3.213 1.909 ( 0.000 0.278 0.000) 0.278 1.930 ( 0.000 0.004 0.000) 0.004 1.966 ( 0.000 -0.742 0.000) 0.742 1.971 ( 0.000 1.131 0.000) 1.131 1.996 ( -0.000 -2.164 -0.000) 2.164 2.011 ( 0.000 0.113 0.000) 0.113 2.055 ( 0.000 -0.447 0.000) 0.447 2.061 ( 0.000 -2.574 0.000) 2.574 2.099 ( -0.000 1.928 0.000) 1.928 2.104 ( 0.000 -1.485 -0.000) 1.485 2.149 ( 0.000 -2.913 0.000) 2.913 2.172 ( 0.000 -1.544 -0.000) 1.544 2.181 ( -0.000 1.904 0.000) 1.904 2.197 ( 0.000 -2.463 0.000) 2.463 2.252 ( -0.000 0.636 0.000) 0.636 2.257 ( 0.000 -0.946 -0.000) 0.946 2.277 ( 0.000 0.464 0.000) 0.464 2.324 ( 0.000 0.456 0.000) 0.456 2.394 ( -0.000 0.826 -0.000) 0.826 2.401 ( 0.000 0.554 0.000) 0.554 2.451 ( 0.000 -0.903 -0.000) 0.903 2.477 ( 0.000 -3.307 0.000) 3.307 2.505 ( 0.000 1.595 0.000) 1.595 2.524 ( -0.000 -0.897 0.000) 0.897 2.534 ( 0.000 2.025 -0.000) 2.025 2.541 ( -0.000 -0.118 0.000) 0.118 2.630 ( 0.000 -0.727 0.000) 0.727 2.634 ( 0.000 -1.231 0.000) 1.231 2.738 ( -0.000 1.599 0.000) 1.599 2.742 ( 0.000 0.774 -0.000) 0.774 2.745 ( -0.000 0.200 -0.000) 0.200 2.797 ( 0.000 3.472 0.000) 3.472 2.893 ( 0.000 -1.227 0.000) 1.227 2.961 ( 0.000 -2.084 -0.000) 2.084 3.036 ( 0.000 -0.690 0.000) 0.690 3.075 ( 0.000 2.481 -0.000) 2.481 3.082 ( -0.000 4.437 -0.000) 4.437 3.165 ( 0.000 -0.612 -0.000) 0.612 3.211 ( 0.000 -2.185 0.000) 2.185 3.289 ( 0.000 0.930 0.000) 0.930 3.577 ( 0.000 1.471 -0.000) 1.471 3.607 ( 0.000 -4.849 0.000) 4.849 3.732 ( 0.000 -0.458 0.000) 0.458 3.779 ( 0.000 -4.608 -0.000) 4.608 ======================= Grid point 14 (9/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 0.000 9.976 0.000) 9.976 0.535 ( 0.000 11.960 0.000) 11.960 0.676 ( 0.000 3.578 0.000) 3.578 0.705 ( 0.000 6.285 0.000) 6.285 0.725 ( 0.000 6.457 0.000) 6.457 0.780 ( 0.000 2.822 0.000) 2.822 0.792 ( 0.000 1.741 0.000) 1.741 0.856 ( 0.000 1.332 0.000) 1.332 0.891 ( 0.000 0.276 0.000) 0.276 0.896 ( 0.000 -1.956 0.000) 1.956 0.930 ( 0.000 -4.577 0.000) 4.577 0.938 ( 0.000 -0.337 0.000) 0.337 0.984 ( 0.000 -2.210 0.000) 2.210 0.996 ( 0.000 1.602 0.000) 1.602 1.011 ( 0.000 -2.480 0.000) 2.480 1.029 ( 0.000 5.468 0.000) 5.468 1.031 ( 0.000 -1.845 0.000) 1.845 1.043 ( 0.000 -1.483 0.000) 1.483 1.086 ( 0.000 -2.564 0.000) 2.564 1.111 ( 0.000 0.191 0.000) 0.191 1.121 ( 0.000 -0.238 0.000) 0.238 1.135 ( 0.000 -0.139 0.000) 0.139 1.163 ( 0.000 -0.200 0.000) 0.200 1.192 ( 0.000 0.233 0.000) 0.233 1.193 ( 0.000 0.780 0.000) 0.780 1.223 ( 0.000 -0.872 0.000) 0.872 1.233 ( 0.000 -1.671 0.000) 1.671 1.270 ( 0.000 -2.589 0.000) 2.589 1.275 ( 0.000 1.847 0.000) 1.847 1.299 ( 0.000 1.370 0.000) 1.370 1.321 ( 0.000 -1.718 0.000) 1.718 1.346 ( 0.000 0.932 0.000) 0.932 1.349 ( 0.000 -1.793 0.000) 1.793 1.379 ( 0.000 -2.814 0.000) 2.814 1.388 ( 0.000 -1.049 0.000) 1.049 1.403 ( 0.000 -0.657 0.000) 0.657 1.419 ( 0.000 2.070 0.000) 2.070 1.434 ( 0.000 0.944 0.000) 0.944 1.457 ( 0.000 1.457 0.000) 1.457 1.488 ( 0.000 0.013 0.000) 0.013 1.504 ( 0.000 -0.738 0.000) 0.738 1.513 ( 0.000 -0.193 0.000) 0.193 1.523 ( 0.000 2.353 0.000) 2.353 1.533 ( 0.000 0.539 0.000) 0.539 1.568 ( 0.000 0.739 0.000) 0.739 1.568 ( 0.000 0.951 0.000) 0.951 1.574 ( 0.000 2.464 0.000) 2.464 1.581 ( 0.000 -0.122 0.000) 0.122 1.594 ( 0.000 -0.961 0.000) 0.961 1.597 ( 0.000 1.104 0.000) 1.104 1.623 ( 0.000 1.563 0.000) 1.563 1.659 ( 0.000 0.587 0.000) 0.587 1.661 ( 0.000 1.180 0.000) 1.180 1.672 ( 0.000 0.844 0.000) 0.844 1.683 ( 0.000 1.278 0.000) 1.278 1.717 ( 0.000 -0.167 0.000) 0.167 1.771 ( 0.000 0.656 0.000) 0.656 1.787 ( 0.000 0.530 0.000) 0.530 1.804 ( 0.000 2.099 0.000) 2.099 1.804 ( 0.000 -2.115 0.000) 2.115 1.807 ( 0.000 2.276 0.000) 2.276 1.844 ( 0.000 -3.215 0.000) 3.215 1.857 ( 0.000 -2.353 0.000) 2.353 1.877 ( 0.000 -0.136 0.000) 0.136 1.892 ( 0.000 0.767 0.000) 0.767 1.911 ( 0.000 -0.348 0.000) 0.348 1.934 ( 0.000 1.501 0.000) 1.501 1.962 ( 0.000 2.051 0.000) 2.051 2.015 ( 0.000 -4.025 0.000) 4.025 2.024 ( 0.000 -0.401 0.000) 0.401 2.088 ( 0.000 -0.846 0.000) 0.846 2.092 ( 0.000 0.389 0.000) 0.389 2.143 ( 0.000 -5.635 0.000) 5.635 2.164 ( 0.000 -2.997 0.000) 2.997 2.180 ( 0.000 -4.149 0.000) 4.149 2.183 ( 0.000 -2.904 0.000) 2.904 2.212 ( 0.000 -1.574 0.000) 1.574 2.252 ( 0.000 -1.748 0.000) 1.748 2.271 ( 0.000 -0.604 0.000) 0.604 2.292 ( 0.000 -1.520 0.000) 1.520 2.308 ( 0.000 -5.195 0.000) 5.195 2.350 ( 0.000 -3.057 0.000) 3.057 2.403 ( 0.000 1.518 0.000) 1.518 2.432 ( 0.000 0.991 0.000) 0.991 2.461 ( 0.000 0.133 0.000) 0.133 2.479 ( 0.000 0.585 0.000) 0.585 2.504 ( 0.000 1.918 0.000) 1.918 2.531 ( 0.000 0.787 0.000) 0.787 2.575 ( 0.000 -1.186 0.000) 1.186 2.597 ( 0.000 -2.603 0.000) 2.603 2.614 ( 0.000 -1.191 0.000) 1.191 2.618 ( 0.000 0.666 0.000) 0.666 2.640 ( 0.000 0.755 0.000) 0.755 2.687 ( 0.000 -0.926 0.000) 0.926 2.696 ( 0.000 2.350 0.000) 2.350 2.796 ( 0.000 -0.747 0.000) 0.747 2.834 ( 0.000 0.959 0.000) 0.959 2.886 ( 0.000 0.390 0.000) 0.390 2.932 ( 0.000 1.588 0.000) 1.588 2.943 ( 0.000 0.602 0.000) 0.602 3.066 ( 0.000 1.461 0.000) 1.461 3.113 ( 0.000 -0.875 0.000) 0.875 3.312 ( 0.000 6.126 0.000) 6.126 3.483 ( 0.000 1.531 0.000) 1.531 3.503 ( 0.000 -2.863 0.000) 2.863 3.561 ( 0.000 -3.275 0.000) 3.275 3.738 ( 0.000 2.384 0.000) 2.384 3.753 ( 0.000 1.665 0.000) 1.665 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 0.899 10.168 2.246) 10.452 0.489 ( 0.201 9.809 3.968) 10.583 0.622 ( -2.576 7.838 -2.817) 8.718 0.742 ( 1.632 1.471 -5.231) 5.674 0.752 ( 2.476 -2.079 0.181) 3.238 0.798 ( 4.387 5.043 0.417) 6.697 0.824 ( 0.815 0.783 1.316) 1.735 0.885 ( -0.644 -2.276 0.422) 2.403 0.900 ( -0.932 -2.129 0.196) 2.333 0.902 ( 0.445 -1.865 1.043) 2.183 0.923 ( 0.337 1.946 0.900) 2.170 0.958 ( 1.726 -0.149 -0.583) 1.828 0.979 ( -0.375 -0.071 2.299) 2.331 0.987 ( -0.249 -0.517 -1.136) 1.273 1.002 ( -0.050 0.888 -1.128) 1.437 1.012 ( 1.006 -0.411 -1.261) 1.664 1.034 ( -0.601 -0.169 0.876) 1.075 1.069 ( 0.758 1.003 0.327) 1.300 1.075 ( -2.039 0.458 0.121) 2.093 1.097 ( -1.897 -1.658 0.051) 2.520 1.117 ( 1.560 -2.363 0.729) 2.924 1.124 ( -2.995 -0.089 -0.532) 3.043 1.134 ( 0.015 -0.586 0.686) 0.903 1.174 ( -2.113 -1.122 -1.343) 2.743 1.186 ( -0.331 1.442 -0.549) 1.578 1.227 ( -2.070 -0.633 -1.165) 2.458 1.248 ( 1.290 0.428 1.469) 2.001 1.261 ( 0.924 0.665 0.563) 1.270 1.269 ( -0.375 -1.245 2.116) 2.483 1.287 ( -1.370 -1.488 -1.980) 2.831 1.309 ( -0.850 -0.603 1.950) 2.211 1.316 ( -0.535 -2.586 -1.022) 2.832 1.356 ( -0.652 1.461 0.591) 1.706 1.375 ( -1.179 -0.913 0.490) 1.570 1.401 ( -1.508 2.092 -1.187) 2.839 1.403 ( -0.220 -0.746 0.151) 0.792 1.418 ( 0.470 -0.362 -2.243) 2.320 1.429 ( 0.586 -1.015 -0.027) 1.173 1.449 ( -0.254 1.728 0.044) 1.747 1.465 ( -2.032 -0.155 -0.933) 2.241 1.486 ( -0.685 0.460 1.818) 1.996 1.496 ( -0.233 2.267 -1.371) 2.659 1.524 ( -1.006 1.548 -2.263) 2.921 1.528 ( -1.546 1.043 0.138) 1.870 1.543 ( -0.521 -1.034 0.809) 1.413 1.560 ( -0.995 -1.256 -0.853) 1.816 1.573 ( -0.634 1.003 -0.368) 1.242 1.593 ( -0.008 0.579 -0.388) 0.697 1.611 ( 1.576 0.880 -0.504) 1.874 1.617 ( -0.403 0.730 0.798) 1.154 1.623 ( 1.667 1.040 0.142) 1.970 1.635 ( 0.124 -0.771 1.287) 1.505 1.657 ( 0.844 -0.265 1.054) 1.377 1.685 ( 0.406 0.776 -0.402) 0.964 1.711 ( 0.449 1.063 -0.146) 1.163 1.721 ( -0.127 0.376 -0.000) 0.397 1.746 ( -0.880 0.867 -1.006) 1.593 1.766 ( -1.946 0.945 0.964) 2.368 1.787 ( 0.578 2.059 0.931) 2.333 1.801 ( 0.007 0.113 0.432) 0.447 1.828 ( -0.531 -1.300 -0.821) 1.627 1.842 ( -0.831 -1.644 -0.538) 1.919 1.846 ( 1.785 0.093 1.811) 2.545 1.883 ( 0.615 0.103 1.593) 1.710 1.907 ( 0.729 -1.182 0.167) 1.399 1.924 ( 0.120 -0.150 1.205) 1.221 1.935 ( -0.433 0.061 -2.502) 2.540 1.951 ( -0.929 -0.340 0.740) 1.236 1.965 ( -1.888 0.386 -1.169) 2.254 2.028 ( 0.584 -0.802 -1.660) 1.934 2.062 ( -1.606 0.567 0.193) 1.714 2.100 ( -1.782 -1.987 0.921) 2.823 2.121 ( -2.897 -3.094 -0.559) 4.275 2.131 ( -2.304 -5.305 0.673) 5.823 2.153 ( -0.955 -2.475 -0.073) 2.654 2.197 ( -0.320 -3.620 -0.301) 3.646 2.220 ( 1.151 -0.637 0.710) 1.495 2.230 ( -1.245 -0.294 -1.164) 1.729 2.255 ( -2.578 -1.344 -0.779) 3.010 2.274 ( -0.382 -2.197 0.595) 2.307 2.302 ( 0.515 -0.601 -0.184) 0.813 2.344 ( -1.241 -1.264 0.468) 1.832 2.392 ( -0.409 0.912 -0.418) 1.083 2.442 ( 0.024 -0.186 1.117) 1.132 2.448 ( -1.731 0.110 0.594) 1.833 2.469 ( 0.110 -0.344 -1.231) 1.283 2.526 ( -0.597 0.285 1.066) 1.254 2.528 ( 0.741 0.164 0.273) 0.806 2.551 ( -0.452 -0.194 -3.335) 3.371 2.588 ( -1.161 -2.129 1.803) 3.022 2.632 ( 0.653 -1.055 1.779) 2.169 2.653 ( 0.752 -1.410 0.398) 1.647 2.674 ( 2.062 1.647 0.691) 2.728 2.711 ( 1.630 2.762 -0.730) 3.289 2.734 ( 3.867 -0.822 -1.377) 4.186 2.814 ( 0.074 -1.293 -0.469) 1.377 2.837 ( 2.119 2.352 0.450) 3.198 2.898 ( 2.051 0.903 1.264) 2.573 2.924 ( 0.221 1.105 0.466) 1.220 2.995 ( 3.424 -1.580 1.792) 4.174 3.063 ( 0.048 2.939 0.728) 3.028 3.155 ( 2.970 -1.846 -0.721) 3.571 3.266 ( -2.204 4.443 -3.515) 6.079 3.393 ( -0.204 -1.163 -12.370) 12.427 3.556 ( 0.405 -1.117 4.873) 5.016 3.578 ( -2.472 -1.529 6.852) 7.443 3.725 ( -1.205 1.363 -1.378) 2.282 3.741 ( -1.388 0.355 1.615) 2.159 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 5.729 6.199 2.822) 8.900 0.564 ( 3.993 4.708 -1.065) 6.265 0.629 ( 4.011 5.021 1.256) 6.548 0.754 ( 2.964 1.571 -3.808) 5.075 0.793 ( 1.294 -1.319 0.728) 1.985 0.831 ( -0.106 -0.856 -0.934) 1.272 0.841 ( -3.457 -2.024 0.479) 4.035 0.851 ( -2.036 0.032 -1.214) 2.370 0.871 ( 1.192 0.398 -0.322) 1.297 0.901 ( -0.138 -0.196 -0.031) 0.242 0.925 ( -1.701 -2.301 0.612) 2.926 0.950 ( -1.484 -1.282 0.398) 2.001 0.963 ( -1.451 -0.749 -0.792) 1.815 0.983 ( -2.072 -1.355 0.370) 2.503 0.993 ( -0.904 -0.230 -1.071) 1.420 1.012 ( -0.630 -0.606 -0.169) 0.890 1.030 ( -1.760 -0.159 0.990) 2.026 1.048 ( 1.643 0.424 -0.359) 1.734 1.058 ( -1.199 -0.558 0.544) 1.430 1.077 ( -0.203 -0.936 0.764) 1.225 1.094 ( -0.528 -0.273 1.589) 1.697 1.131 ( 0.010 -1.200 -0.594) 1.339 1.152 ( 1.141 0.329 -0.066) 1.189 1.166 ( -0.195 -1.398 -0.631) 1.546 1.175 ( -0.472 0.721 -1.018) 1.334 1.215 ( 2.325 1.172 -0.802) 2.724 1.247 ( 0.039 -1.329 -0.324) 1.369 1.255 ( -1.193 -0.546 0.844) 1.560 1.274 ( -1.206 0.010 0.732) 1.411 1.282 ( -1.462 -0.806 -0.416) 1.721 1.289 ( -0.810 -1.754 1.471) 2.428 1.320 ( -0.811 1.265 0.451) 1.569 1.337 ( -1.394 0.699 0.263) 1.582 1.345 ( 0.026 0.545 -0.179) 0.575 1.359 ( 0.160 0.977 1.966) 2.201 1.386 ( -1.695 0.565 -0.215) 1.799 1.400 ( -0.496 -1.768 -1.343) 2.275 1.413 ( -1.643 -1.691 -0.259) 2.372 1.428 ( -0.232 1.113 -1.603) 1.965 1.454 ( -0.764 -0.158 -0.984) 1.256 1.471 ( -1.859 0.065 -1.016) 2.119 1.479 ( -0.947 -0.443 -1.279) 1.652 1.489 ( -0.609 -1.375 1.019) 1.817 1.525 ( 0.544 1.603 0.281) 1.716 1.532 ( -0.275 0.332 1.910) 1.958 1.547 ( 0.197 -0.042 0.609) 0.642 1.572 ( -0.158 0.044 -1.046) 1.058 1.585 ( -0.918 1.177 0.353) 1.534 1.613 ( 0.047 0.100 0.832) 0.839 1.635 ( 2.119 -0.228 -0.300) 2.152 1.645 ( 1.255 1.807 -2.020) 2.987 1.664 ( -0.659 -1.994 1.799) 2.765 1.673 ( 1.153 2.052 0.915) 2.525 1.687 ( -0.043 -0.120 0.761) 0.771 1.718 ( -0.069 -1.515 1.458) 2.104 1.733 ( 1.476 0.398 -0.113) 1.533 1.747 ( 0.463 0.211 0.125) 0.524 1.778 ( -0.566 0.511 -1.680) 1.845 1.781 ( 0.973 0.908 1.097) 1.725 1.799 ( -0.962 -1.313 0.152) 1.635 1.808 ( -1.782 0.198 1.727) 2.489 1.835 ( 1.750 1.485 -1.661) 2.833 1.864 ( -1.297 0.257 -1.213) 1.795 1.885 ( 0.122 -0.341 0.506) 0.622 1.897 ( -0.296 0.742 -1.821) 1.988 1.926 ( 0.304 -0.302 0.181) 0.465 1.943 ( -0.014 -1.299 1.102) 1.703 1.956 ( 2.226 -0.212 -0.709) 2.346 1.982 ( 1.488 -0.441 1.292) 2.020 2.025 ( 0.288 -0.909 -0.906) 1.316 2.028 ( -1.635 0.907 0.335) 1.899 2.053 ( -2.635 -3.429 -0.632) 4.371 2.077 ( -1.972 -0.610 0.389) 2.101 2.098 ( -0.260 -2.316 0.930) 2.509 2.136 ( -1.350 -2.414 -0.754) 2.867 2.174 ( -1.802 -2.642 -0.298) 3.212 2.185 ( -1.001 1.092 -1.889) 2.400 2.204 ( -0.336 0.336 -0.428) 0.639 2.250 ( 0.662 0.538 -0.127) 0.863 2.285 ( 0.610 0.412 0.223) 0.769 2.316 ( 0.444 -0.801 0.725) 1.168 2.325 ( -1.009 0.303 1.226) 1.617 2.364 ( -0.733 -0.200 -1.076) 1.318 2.432 ( -1.577 0.147 0.069) 1.585 2.433 ( -1.485 -1.717 0.562) 2.339 2.473 ( -0.224 -0.783 -0.477) 0.943 2.502 ( -0.897 1.089 0.172) 1.421 2.521 ( -0.040 0.470 0.107) 0.484 2.539 ( 0.528 -0.063 -2.054) 2.122 2.583 ( -0.751 -1.100 1.168) 1.772 2.633 ( -1.618 0.097 1.598) 2.277 2.648 ( -1.497 -0.265 0.314) 1.553 2.716 ( 0.300 0.374 -1.183) 1.276 2.729 ( 2.134 0.497 0.540) 2.257 2.776 ( 0.859 0.539 1.990) 2.234 2.801 ( -0.011 -0.772 -0.513) 0.927 2.900 ( 3.737 1.140 -1.537) 4.198 2.935 ( 0.321 2.851 0.734) 2.961 2.981 ( 2.864 -1.702 3.004) 4.486 3.071 ( 0.859 3.261 0.026) 3.373 3.090 ( 3.630 -2.932 0.997) 4.771 3.166 ( -0.310 -0.751 -2.719) 2.838 3.214 ( -1.340 2.376 -1.216) 2.987 3.308 ( 0.493 -2.843 -7.201) 7.758 3.557 ( -2.813 -0.746 3.062) 4.224 3.600 ( 0.493 -0.438 1.831) 1.946 3.688 ( -1.731 -0.796 0.935) 2.122 3.725 ( -1.165 -1.892 0.299) 2.241 ======================= Grid point 17 (12/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 0.000 1.443 -0.000) 1.443 0.648 ( -0.000 1.620 -0.000) 1.620 0.676 ( 0.000 1.412 0.000) 1.412 0.734 ( -0.000 -2.156 0.000) 2.156 0.759 ( -0.000 1.626 0.000) 1.626 0.805 ( 0.000 -0.003 0.000) 0.003 0.812 ( -0.000 0.977 -0.000) 0.977 0.874 ( -0.000 0.500 -0.000) 0.500 0.883 ( -0.000 -1.196 -0.000) 1.196 0.886 ( 0.000 0.342 0.000) 0.342 0.902 ( 0.000 0.297 -0.000) 0.297 0.912 ( -0.000 2.959 0.000) 2.959 0.953 ( 0.000 -2.881 -0.000) 2.881 0.954 ( -0.000 -1.177 0.000) 1.177 0.992 ( -0.000 -0.119 0.000) 0.119 1.003 ( 0.000 -3.134 -0.000) 3.134 1.022 ( 0.000 -1.668 -0.000) 1.668 1.053 ( 0.000 -1.374 0.000) 1.374 1.063 ( 0.000 -1.391 -0.000) 1.391 1.073 ( 0.000 1.600 -0.000) 1.600 1.095 ( -0.000 -1.565 0.000) 1.565 1.116 ( -0.000 0.159 -0.000) 0.159 1.142 ( 0.000 -0.804 -0.000) 0.804 1.173 ( -0.000 -1.504 0.000) 1.504 1.175 ( 0.000 0.716 0.000) 0.716 1.221 ( -0.000 -0.298 0.000) 0.298 1.230 ( 0.000 -0.411 -0.000) 0.411 1.259 ( 0.225 -2.714 -1.546) 3.132 1.259 ( -0.225 -2.686 1.546) 3.108 1.283 ( 0.000 0.777 0.000) 0.777 1.293 ( 0.000 0.426 0.000) 0.426 1.311 ( 0.000 -0.949 0.000) 0.949 1.327 ( 0.000 0.536 -0.000) 0.536 1.357 ( -0.000 1.075 -0.000) 1.075 1.362 ( 0.000 1.828 0.000) 1.828 1.373 ( 0.000 -1.128 -0.000) 1.128 1.385 ( -0.000 -0.663 -0.000) 0.663 1.390 ( -0.000 -0.013 0.000) 0.013 1.430 ( 0.000 -0.762 0.000) 0.762 1.438 ( -0.000 0.256 -0.000) 0.256 1.444 ( -0.000 -1.786 0.000) 1.786 1.477 ( -0.000 0.245 0.000) 0.245 1.479 ( 0.000 -1.343 -0.000) 1.343 1.527 ( 0.000 0.404 -0.000) 0.404 1.527 ( -0.000 0.868 0.000) 0.868 1.554 ( 0.000 1.479 0.000) 1.479 1.576 ( -0.668 0.723 -0.610) 1.158 1.576 ( 0.668 0.906 0.610) 1.280 1.614 ( 0.000 0.670 -0.000) 0.670 1.645 ( 0.000 1.698 -0.000) 1.698 1.654 ( 0.000 -0.061 0.000) 0.061 1.674 ( -0.000 -2.426 0.000) 2.426 1.698 ( -0.000 -1.643 0.000) 1.643 1.701 ( 0.000 0.156 -0.000) 0.156 1.709 ( -0.000 2.227 -0.000) 2.227 1.738 ( 0.000 0.449 -0.000) 0.449 1.760 ( 0.000 0.469 0.000) 0.469 1.779 ( -0.000 1.406 -0.000) 1.406 1.793 ( -0.000 -2.394 -0.000) 2.394 1.802 ( 0.000 -2.093 -0.000) 2.093 1.808 ( 0.000 0.048 0.000) 0.048 1.822 ( 0.000 1.185 0.000) 1.185 1.852 ( -0.000 0.345 -0.000) 0.345 1.859 ( -0.000 1.163 0.000) 1.163 1.910 ( 0.000 -0.109 0.000) 0.109 1.922 ( -0.000 -0.302 -0.000) 0.302 1.938 ( 0.000 0.189 0.000) 0.189 1.980 ( -0.000 -1.185 0.000) 1.185 1.990 ( 0.000 -1.182 0.000) 1.182 2.009 ( 0.000 0.204 0.000) 0.204 2.032 ( 0.000 -1.826 -0.000) 1.826 2.033 ( -0.000 -0.499 0.000) 0.499 2.071 ( 0.000 -2.147 -0.000) 2.147 2.098 ( -0.000 -2.663 -0.000) 2.663 2.104 ( 0.000 -0.545 0.000) 0.545 2.153 ( 0.000 -1.309 0.000) 1.309 2.179 ( 0.000 2.606 0.000) 2.606 2.217 ( -0.000 1.251 -0.000) 1.251 2.256 ( 0.000 1.141 0.000) 1.141 2.279 ( 0.000 2.073 -0.000) 2.073 2.300 ( -0.000 1.570 0.000) 1.570 2.334 ( 0.000 -0.025 0.000) 0.025 2.394 ( -0.000 -1.102 0.000) 1.102 2.402 ( 0.000 -0.581 0.000) 0.581 2.407 ( 0.000 -3.130 -0.000) 3.130 2.431 ( 0.000 -1.146 -0.000) 1.146 2.516 ( 0.000 0.719 -0.000) 0.719 2.525 ( -0.000 0.901 0.000) 0.901 2.546 ( 0.000 0.405 0.000) 0.405 2.571 ( 0.000 1.213 0.000) 1.213 2.622 ( 0.000 -0.051 0.000) 0.051 2.625 ( -0.000 0.103 -0.000) 0.103 2.718 ( 0.000 -1.782 -0.000) 1.782 2.742 ( -0.000 -0.915 0.000) 0.915 2.766 ( -0.000 1.228 0.000) 1.228 2.844 ( 0.000 -0.027 0.000) 0.027 2.933 ( -0.000 0.167 0.000) 0.167 2.935 ( 0.000 4.388 -0.000) 4.388 3.015 ( 0.000 -1.515 0.000) 1.515 3.095 ( 0.000 0.352 0.000) 0.352 3.128 ( 0.000 0.587 -0.000) 0.587 3.135 ( -0.000 -3.846 0.000) 3.846 3.195 ( 0.000 1.591 0.000) 1.591 3.291 ( 0.000 -1.700 0.000) 1.700 3.538 ( 0.000 -0.990 -0.000) 0.990 3.608 ( 0.000 1.090 0.000) 1.090 3.682 ( 0.000 -4.310 0.000) 4.310 3.710 ( -0.000 -1.648 -0.000) 1.648 ======================= Grid point 21 (13/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 0.000 -8.102 0.000) 8.102 0.585 ( 0.000 8.102 0.000) 8.102 0.732 ( 0.000 -7.815 0.000) 7.815 0.732 ( 0.000 7.815 0.000) 7.815 0.799 ( 0.000 -1.774 0.000) 1.774 0.799 ( 0.000 1.774 0.000) 1.774 0.824 ( 0.000 -1.357 0.000) 1.357 0.824 ( 0.000 1.357 0.000) 1.357 0.863 ( 0.000 -0.171 0.000) 0.171 0.863 ( 0.000 0.171 0.000) 0.171 0.950 ( 0.000 -1.640 0.000) 1.640 0.950 ( 0.000 1.640 0.000) 1.640 0.984 ( 0.000 -1.663 0.000) 1.663 0.984 ( 0.000 1.663 0.000) 1.663 1.024 ( 0.000 -0.182 0.000) 0.182 1.024 ( 0.000 0.182 0.000) 0.182 1.028 ( 0.000 -3.870 0.000) 3.870 1.028 ( 0.000 3.870 0.000) 3.870 1.116 ( 0.000 -0.199 0.000) 0.199 1.116 ( 0.000 0.199 0.000) 0.199 1.139 ( 0.000 -0.993 0.000) 0.993 1.139 ( 0.000 0.993 0.000) 0.993 1.173 ( 0.000 -6.360 0.000) 6.360 1.173 ( 0.000 6.360 0.000) 6.360 1.207 ( 0.000 -0.402 0.000) 0.402 1.207 ( 0.000 0.402 0.000) 0.402 1.243 ( 0.000 -1.609 0.000) 1.609 1.243 ( 0.000 1.609 0.000) 1.609 1.261 ( 0.000 -4.065 0.000) 4.065 1.261 ( 0.000 4.065 0.000) 4.065 1.316 ( 0.000 -1.354 0.000) 1.354 1.316 ( 0.000 1.354 0.000) 1.354 1.358 ( 0.000 -0.642 0.000) 0.642 1.358 ( 0.000 0.642 0.000) 0.642 1.377 ( 0.000 -1.578 0.000) 1.578 1.377 ( 0.000 1.578 0.000) 1.578 1.448 ( 0.000 -0.125 0.000) 0.125 1.448 ( 0.000 0.125 0.000) 0.125 1.477 ( 0.000 -0.940 0.000) 0.940 1.477 ( 0.000 0.940 0.000) 0.940 1.499 ( 0.000 -1.044 0.000) 1.044 1.499 ( 0.000 1.044 0.000) 1.044 1.541 ( 0.000 -0.324 0.000) 0.324 1.541 ( 0.000 0.324 0.000) 0.324 1.574 ( 0.000 -0.360 0.000) 0.360 1.574 ( 0.000 0.360 0.000) 0.360 1.588 ( 0.000 -0.619 0.000) 0.619 1.588 ( 0.000 0.619 0.000) 0.619 1.609 ( 0.000 -0.189 0.000) 0.189 1.609 ( 0.000 0.189 0.000) 0.189 1.661 ( 0.000 -1.131 0.000) 1.131 1.661 ( 0.000 1.131 0.000) 1.131 1.690 ( 0.000 -1.221 0.000) 1.221 1.690 ( 0.000 1.221 0.000) 1.221 1.693 ( 0.000 -2.078 0.000) 2.078 1.693 ( 0.000 2.078 0.000) 2.078 1.760 ( 0.000 -0.415 0.000) 0.415 1.760 ( 0.000 0.415 0.000) 0.415 1.806 ( 0.000 -0.762 0.000) 0.762 1.806 ( 0.000 0.762 0.000) 0.762 1.824 ( 0.000 -1.242 0.000) 1.242 1.824 ( 0.000 1.242 0.000) 1.242 1.864 ( 0.000 -2.930 0.000) 2.930 1.864 ( 0.000 2.930 0.000) 2.930 1.895 ( 0.000 -1.820 0.000) 1.820 1.895 ( 0.000 1.820 0.000) 1.820 1.989 ( 0.000 -0.675 0.000) 0.675 1.989 ( 0.000 0.675 0.000) 0.675 2.017 ( 0.000 -1.869 0.000) 1.869 2.017 ( 0.000 1.869 0.000) 1.869 2.043 ( 0.000 -1.698 0.000) 1.698 2.043 ( 0.000 1.698 0.000) 1.698 2.121 ( 0.000 -1.840 0.000) 1.840 2.121 ( 0.000 1.840 0.000) 1.840 2.146 ( 0.000 -0.475 0.000) 0.475 2.146 ( 0.000 0.475 0.000) 0.475 2.215 ( 0.000 -1.684 0.000) 1.684 2.215 ( 0.000 1.684 0.000) 1.684 2.259 ( 0.000 -0.080 0.000) 0.080 2.259 ( 0.000 0.080 0.000) 0.080 2.301 ( 0.000 -1.858 0.000) 1.858 2.301 ( 0.000 1.858 0.000) 1.858 2.431 ( 0.000 -1.268 0.000) 1.268 2.431 ( 0.000 1.268 0.000) 1.268 2.474 ( 0.000 -1.159 0.000) 1.159 2.474 ( 0.000 1.159 0.000) 1.159 2.543 ( 0.000 -1.405 0.000) 1.405 2.543 ( 0.000 1.405 0.000) 1.405 2.548 ( 0.000 -0.266 0.000) 0.266 2.548 ( 0.000 0.266 0.000) 0.266 2.613 ( 0.000 -0.641 0.000) 0.641 2.613 ( 0.000 0.641 0.000) 0.641 2.663 ( 0.000 -1.466 0.000) 1.466 2.663 ( 0.000 1.466 0.000) 1.466 2.748 ( 0.000 -2.878 0.000) 2.878 2.748 ( 0.000 2.878 0.000) 2.878 2.874 ( 0.000 -1.631 0.000) 1.631 2.874 ( 0.000 1.631 0.000) 1.631 2.950 ( 0.000 -0.191 0.000) 0.191 2.950 ( 0.000 0.191 0.000) 0.191 3.092 ( 0.000 -1.238 0.000) 1.238 3.092 ( 0.000 1.238 0.000) 1.238 3.425 ( 0.000 -5.332 0.000) 5.332 3.425 ( 0.000 5.332 0.000) 5.332 3.513 ( 0.000 -1.758 0.000) 1.758 3.513 ( 0.000 1.758 0.000) 1.758 3.766 ( 0.000 -0.397 0.000) 0.397 3.766 ( 0.000 0.397 0.000) 0.397 ======================= Grid point 23 (14/40) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 1.116 -4.048 2.040) 4.668 0.603 ( 1.116 4.048 2.040) 4.668 0.725 ( -0.521 -4.882 0.865) 4.985 0.725 ( -0.521 4.882 0.865) 4.985 0.771 ( -1.846 -5.373 -1.995) 6.021 0.771 ( -1.846 5.373 -1.995) 6.021 0.820 ( 0.461 -1.002 -1.024) 1.505 0.820 ( 0.461 1.002 -1.024) 1.505 0.888 ( 1.953 -2.052 -0.271) 2.846 0.888 ( 1.953 2.052 -0.271) 2.846 0.943 ( -1.371 -0.992 0.839) 1.888 0.943 ( -1.371 0.992 0.839) 1.888 0.984 ( 0.239 -0.938 -0.097) 0.973 0.984 ( 0.239 0.938 -0.097) 0.973 1.014 ( -0.512 -0.438 -0.641) 0.930 1.014 ( -0.512 0.438 -0.641) 0.930 1.051 ( 0.651 -1.704 -0.308) 1.850 1.051 ( 0.651 1.704 -0.308) 1.850 1.081 ( -1.883 -0.701 0.925) 2.212 1.081 ( -1.883 0.701 0.925) 2.212 1.125 ( -1.951 -0.337 0.655) 2.085 1.125 ( -1.951 0.337 0.655) 2.085 1.160 ( -0.962 -2.052 -1.030) 2.489 1.160 ( -0.962 2.052 -1.030) 2.489 1.212 ( 0.385 -1.483 -0.808) 1.732 1.212 ( 0.385 1.483 -0.808) 1.732 1.243 ( 0.102 -1.771 0.394) 1.818 1.243 ( 0.102 1.771 0.394) 1.818 1.269 ( 0.595 -1.751 1.231) 2.222 1.269 ( 0.595 1.751 1.231) 2.222 1.303 ( -0.512 -1.210 0.138) 1.321 1.303 ( -0.512 1.210 0.138) 1.321 1.363 ( -0.183 -0.690 0.360) 0.799 1.363 ( -0.183 0.690 0.360) 0.799 1.402 ( 0.255 -1.086 0.130) 1.123 1.402 ( 0.255 1.086 0.130) 1.123 1.413 ( -0.469 -0.612 -1.767) 1.928 1.413 ( -0.469 0.612 -1.767) 1.928 1.477 ( -1.532 -0.555 -0.630) 1.747 1.477 ( -1.532 0.555 -0.630) 1.747 1.489 ( -1.377 -1.307 0.816) 2.067 1.489 ( -1.377 1.307 0.816) 2.067 1.532 ( -1.918 -0.265 -0.304) 1.959 1.532 ( -1.918 0.265 -0.304) 1.959 1.560 ( 0.883 -0.527 -0.783) 1.292 1.560 ( 0.883 0.527 -0.783) 1.292 1.582 ( -2.711 -2.603 0.129) 3.761 1.582 ( -2.711 2.603 0.129) 3.761 1.615 ( -0.062 -0.493 0.239) 0.552 1.615 ( -0.062 0.493 0.239) 0.552 1.633 ( 0.955 -1.156 1.966) 2.472 1.633 ( 0.955 1.156 1.966) 2.472 1.687 ( 1.236 -1.183 -1.843) 2.515 1.687 ( 1.236 1.183 -1.843) 2.515 1.716 ( 0.028 -0.354 -0.104) 0.370 1.716 ( 0.028 0.354 -0.104) 0.370 1.769 ( 0.729 -2.002 -1.048) 2.374 1.769 ( 0.729 2.002 -1.048) 2.374 1.800 ( -0.587 -0.643 1.566) 1.792 1.800 ( -0.587 0.643 1.566) 1.792 1.821 ( -0.783 -0.991 -0.070) 1.265 1.821 ( -0.783 0.991 -0.070) 1.265 1.866 ( 0.634 -1.686 0.712) 1.937 1.866 ( 0.634 1.686 0.712) 1.937 1.895 ( -0.301 -0.451 1.509) 1.604 1.895 ( -0.301 0.451 1.509) 1.604 1.961 ( -1.339 -1.021 -1.850) 2.502 1.961 ( -1.339 1.021 -1.850) 2.502 2.014 ( -0.905 -3.467 0.163) 3.587 2.014 ( -0.905 3.467 0.163) 3.587 2.036 ( -0.430 -1.899 -0.542) 2.021 2.036 ( -0.430 1.899 -0.542) 2.021 2.106 ( -0.853 -1.620 0.436) 1.882 2.106 ( -0.853 1.620 0.436) 1.882 2.134 ( -1.281 -2.486 0.379) 2.822 2.134 ( -1.281 2.486 0.379) 2.822 2.229 ( 1.018 -1.316 0.057) 1.665 2.229 ( 1.018 1.316 0.057) 1.665 2.239 ( -0.724 -0.331 -1.022) 1.295 2.239 ( -0.724 0.331 -1.022) 1.295 2.313 ( 0.314 -1.490 0.561) 1.622 2.313 ( 0.314 1.490 0.561) 1.622 2.423 ( -1.054 -1.795 0.125) 2.086 2.423 ( -1.054 1.795 0.125) 2.086 2.456 ( -0.710 -0.811 -0.103) 1.083 2.456 ( -0.710 0.811 -0.103) 1.083 2.536 ( -0.105 -0.570 -0.579) 0.819 2.536 ( -0.105 0.570 -0.579) 0.819 2.554 ( -0.695 -1.305 0.303) 1.509 2.554 ( -0.695 1.305 0.303) 1.509 2.626 ( 0.147 -0.790 1.037) 1.312 2.626 ( 0.147 0.790 1.037) 1.312 2.706 ( 3.774 -1.693 -0.429) 4.158 2.706 ( 3.774 1.693 -0.429) 4.158 2.768 ( 1.513 -2.929 -0.587) 3.348 2.768 ( 1.513 2.929 -0.587) 3.348 2.884 ( 0.883 -1.865 1.292) 2.435 2.884 ( 0.883 1.865 1.292) 2.435 2.961 ( 1.325 -1.983 0.738) 2.497 2.961 ( 1.325 1.983 0.738) 2.497 3.114 ( 1.741 -2.390 0.425) 2.987 3.114 ( 1.741 2.390 0.425) 2.987 3.347 ( -2.463 -3.600 -7.830) 8.963 3.347 ( -2.463 3.600 -7.830) 8.963 3.553 ( -0.557 -0.772 6.252) 6.324 3.553 ( -0.557 0.772 6.252) 6.324 3.742 ( -2.024 -0.394 -0.576) 2.141 3.742 ( -2.024 0.394 -0.576) 2.141 ======================= Grid point 25 (15/40) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 1.493 -2.113 1.247) 2.872 0.650 ( 1.493 2.113 1.247) 2.872 0.709 ( -0.637 -4.827 -0.954) 4.962 0.709 ( -0.637 4.827 -0.954) 4.962 0.765 ( 1.725 -0.687 0.917) 2.071 0.765 ( 1.725 0.687 0.917) 2.071 0.826 ( 1.378 -1.754 -1.411) 2.639 0.826 ( 1.378 1.754 -1.411) 2.639 0.893 ( -0.699 -0.804 -1.471) 1.816 0.893 ( -0.699 0.804 -1.471) 1.816 0.917 ( -1.712 -0.943 1.557) 2.499 0.917 ( -1.712 0.943 1.557) 2.499 0.972 ( -1.430 -0.917 -0.940) 1.941 0.972 ( -1.430 0.917 -0.940) 1.941 1.005 ( -1.128 -1.092 -0.148) 1.576 1.005 ( -1.128 1.092 -0.148) 1.576 1.035 ( 0.979 -1.529 -1.464) 2.332 1.035 ( 0.979 1.529 -1.464) 2.332 1.068 ( -1.926 -0.766 -0.040) 2.073 1.068 ( -1.926 0.766 -0.040) 2.073 1.105 ( -0.255 -1.254 2.129) 2.484 1.105 ( -0.255 1.254 2.129) 2.484 1.144 ( -0.754 -0.391 0.033) 0.850 1.144 ( -0.754 0.391 0.033) 0.850 1.196 ( 0.105 -2.009 -2.053) 2.875 1.196 ( 0.105 2.009 -2.053) 2.875 1.252 ( -0.686 -1.040 2.210) 2.537 1.252 ( -0.686 1.040 2.210) 2.537 1.264 ( -1.642 -1.359 -0.094) 2.134 1.264 ( -1.642 1.359 -0.094) 2.134 1.318 ( 0.212 -2.216 -0.109) 2.229 1.318 ( 0.212 2.216 -0.109) 2.229 1.347 ( -0.466 -1.511 0.062) 1.582 1.347 ( -0.466 1.511 0.062) 1.582 1.376 ( -1.026 -1.841 -1.721) 2.721 1.376 ( -1.026 1.841 -1.721) 2.721 1.398 ( -1.719 -1.386 1.181) 2.505 1.398 ( -1.719 1.386 1.181) 2.505 1.448 ( 0.440 -0.315 -0.055) 0.543 1.448 ( 0.440 0.315 -0.055) 0.543 1.462 ( -1.786 -0.836 0.807) 2.131 1.462 ( -1.786 0.836 0.807) 2.131 1.501 ( -0.182 -2.721 -1.406) 3.068 1.501 ( -0.182 2.721 -1.406) 3.068 1.540 ( -0.839 -0.097 0.026) 0.845 1.540 ( -0.839 0.097 0.026) 0.845 1.589 ( 0.719 -1.104 0.500) 1.409 1.589 ( 0.719 1.104 0.500) 1.409 1.627 ( 0.240 -1.287 1.051) 1.678 1.627 ( 0.240 1.287 1.051) 1.678 1.648 ( -0.544 -1.745 0.756) 1.978 1.648 ( -0.544 1.745 0.756) 1.978 1.691 ( 0.187 -0.692 1.443) 1.611 1.691 ( 0.187 0.692 1.443) 1.611 1.730 ( 0.508 -1.043 -0.027) 1.160 1.730 ( 0.508 1.043 -0.027) 1.160 1.765 ( -0.489 -2.831 -0.655) 2.946 1.765 ( -0.489 2.831 -0.655) 2.946 1.787 ( -0.441 -0.362 -0.352) 0.671 1.787 ( -0.441 0.362 -0.352) 0.671 1.829 ( 1.953 -2.983 -1.110) 3.734 1.829 ( 1.953 2.983 -1.110) 3.734 1.878 ( -0.053 -0.426 -0.566) 0.710 1.878 ( -0.053 0.426 -0.566) 0.710 1.901 ( 0.197 -1.681 -0.146) 1.699 1.901 ( 0.197 1.681 -0.146) 1.699 1.946 ( 0.736 -1.615 0.735) 1.921 1.946 ( 0.736 1.615 0.735) 1.921 1.995 ( -1.285 -2.149 -0.680) 2.594 1.995 ( -1.285 2.149 -0.680) 2.594 2.034 ( -0.146 -1.525 1.094) 1.882 2.034 ( -0.146 1.525 1.094) 1.882 2.078 ( -1.910 -2.854 -0.774) 3.520 2.078 ( -1.910 2.854 -0.774) 3.520 2.120 ( -0.317 -2.713 0.598) 2.796 2.120 ( -0.317 2.713 0.598) 2.796 2.210 ( 0.413 -0.593 -1.625) 1.778 2.210 ( 0.413 0.593 -1.625) 1.778 2.267 ( 1.942 -1.530 -0.061) 2.473 2.267 ( 1.942 1.530 -0.061) 2.473 2.315 ( -0.239 -0.763 0.784) 1.120 2.315 ( -0.239 0.763 0.784) 1.120 2.392 ( -1.692 -2.384 0.141) 2.927 2.392 ( -1.692 2.384 0.141) 2.927 2.449 ( -1.870 -1.369 0.046) 2.318 2.449 ( -1.870 1.369 0.046) 2.318 2.526 ( 0.810 -0.607 -1.114) 1.505 2.526 ( 0.810 0.607 -1.114) 1.505 2.554 ( 0.215 -1.966 0.798) 2.133 2.554 ( 0.215 1.966 0.798) 2.133 2.630 ( -0.670 -0.686 1.089) 1.451 2.630 ( -0.670 0.686 1.089) 1.451 2.738 ( -0.906 -0.519 -0.294) 1.085 2.738 ( -0.906 0.519 -0.294) 1.085 2.778 ( 1.157 -0.723 0.039) 1.365 2.778 ( 1.157 0.723 0.039) 1.365 2.937 ( 2.731 -2.310 0.955) 3.702 2.937 ( 2.731 2.310 0.955) 3.702 3.011 ( 2.218 -4.228 1.291) 4.946 3.011 ( 2.218 4.228 1.291) 4.946 3.136 ( 0.362 -2.690 -1.998) 3.371 3.136 ( 0.362 2.690 -1.998) 3.371 3.253 ( -1.384 -2.264 -3.288) 4.225 3.253 ( -1.384 2.264 -3.288) 4.225 3.573 ( -1.283 -1.742 3.171) 3.839 3.573 ( -1.283 1.742 3.171) 3.839 3.695 ( -1.892 -1.204 -0.543) 2.307 3.695 ( -1.892 1.204 -0.543) 2.307 ======================= Grid point 27 (16/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 0.000 -0.641 0.000) 0.641 0.658 ( 0.000 0.641 0.000) 0.641 0.711 ( 0.000 -1.167 0.000) 1.167 0.711 ( 0.000 1.167 0.000) 1.167 0.802 ( 0.000 -1.597 0.000) 1.597 0.802 ( 0.000 1.597 0.000) 1.597 0.841 ( 0.000 -2.011 0.000) 2.011 0.841 ( 0.000 2.011 0.000) 2.011 0.865 ( 0.000 -1.061 0.000) 1.061 0.865 ( 0.000 1.061 0.000) 1.061 0.911 ( 0.000 -1.110 0.000) 1.110 0.911 ( 0.000 1.110 0.000) 1.110 0.949 ( -0.000 -1.315 0.000) 1.315 0.949 ( -0.000 1.315 0.000) 1.315 0.979 ( 0.000 -0.295 0.000) 0.295 0.979 ( 0.000 0.295 -0.000) 0.295 1.042 ( 0.000 -0.424 0.000) 0.424 1.042 ( 0.000 0.424 0.000) 0.424 1.051 ( 0.000 -3.217 0.000) 3.217 1.051 ( 0.000 3.217 0.000) 3.217 1.103 ( 0.000 -1.114 0.000) 1.114 1.103 ( 0.000 1.114 0.000) 1.114 1.143 ( 0.000 -1.428 0.000) 1.428 1.143 ( 0.000 1.428 0.000) 1.428 1.203 ( -0.000 -2.270 0.000) 2.270 1.203 ( 0.000 2.270 0.000) 2.270 1.217 ( 0.000 -0.596 0.000) 0.596 1.217 ( 0.000 0.596 0.000) 0.596 1.259 ( 0.000 -1.706 -0.000) 1.706 1.259 ( 0.000 1.706 0.000) 1.706 1.315 ( 0.000 -1.360 0.000) 1.360 1.315 ( 0.000 1.360 0.000) 1.360 1.337 ( 0.000 -2.296 0.000) 2.296 1.337 ( 0.000 2.296 0.000) 2.296 1.366 ( 0.000 -0.126 0.000) 0.126 1.366 ( 0.000 0.126 0.000) 0.126 1.390 ( 0.000 -0.158 0.000) 0.158 1.390 ( -0.000 0.158 -0.000) 0.158 1.432 ( 0.000 -0.027 0.000) 0.027 1.432 ( 0.000 0.027 0.000) 0.027 1.465 ( 0.000 -1.438 0.000) 1.438 1.465 ( 0.000 1.438 0.000) 1.438 1.501 ( 0.000 -3.258 0.000) 3.258 1.501 ( 0.000 3.258 0.000) 3.258 1.546 ( 0.000 -1.559 0.000) 1.559 1.546 ( 0.000 1.559 0.000) 1.559 1.583 ( 0.000 -0.506 0.000) 0.506 1.583 ( 0.000 0.506 0.000) 0.506 1.639 ( 0.000 -1.489 -0.000) 1.489 1.639 ( 0.000 1.489 -0.000) 1.489 1.645 ( -0.000 -1.581 0.000) 1.581 1.645 ( -0.000 1.581 0.000) 1.581 1.688 ( 0.000 -2.344 -0.000) 2.344 1.688 ( 0.000 2.344 0.000) 2.344 1.743 ( 0.000 -0.430 0.000) 0.430 1.743 ( 0.000 0.430 0.000) 0.430 1.766 ( 0.000 -0.118 0.000) 0.118 1.766 ( 0.000 0.118 0.000) 0.118 1.776 ( -0.000 -0.382 -0.000) 0.382 1.776 ( -0.000 0.382 0.000) 0.382 1.847 ( 0.000 -0.282 0.000) 0.282 1.847 ( -0.000 0.282 0.000) 0.282 1.865 ( 0.000 -1.066 -0.000) 1.066 1.865 ( 0.000 1.066 0.000) 1.066 1.916 ( 0.000 -0.985 0.000) 0.985 1.916 ( 0.000 0.985 0.000) 0.985 1.959 ( 0.000 -0.712 -0.000) 0.712 1.959 ( 0.000 0.712 -0.000) 0.712 1.969 ( 0.000 -2.616 0.000) 2.616 1.969 ( 0.000 2.616 0.000) 2.616 2.033 ( 0.000 -0.987 0.000) 0.987 2.033 ( -0.000 0.987 0.000) 0.987 2.047 ( 0.000 -2.018 0.000) 2.018 2.047 ( 0.000 2.018 0.000) 2.018 2.127 ( 0.000 -1.825 0.000) 1.825 2.127 ( 0.000 1.825 -0.000) 1.825 2.220 ( 0.000 -1.097 0.000) 1.097 2.220 ( 0.000 1.097 0.000) 1.097 2.296 ( -0.000 -2.542 0.000) 2.542 2.296 ( 0.000 2.542 0.000) 2.542 2.318 ( 0.000 -0.522 0.000) 0.522 2.318 ( 0.000 0.522 0.000) 0.522 2.374 ( 0.000 -0.209 0.000) 0.209 2.374 ( 0.000 0.209 0.000) 0.209 2.406 ( 0.000 -1.213 -0.000) 1.213 2.406 ( 0.000 1.213 0.000) 1.213 2.540 ( -0.000 -0.065 0.000) 0.065 2.540 ( 0.000 0.065 0.000) 0.065 2.560 ( 0.000 -1.858 0.000) 1.858 2.560 ( 0.000 1.858 -0.000) 1.858 2.625 ( -0.000 -0.183 0.000) 0.183 2.625 ( 0.000 0.183 0.000) 0.183 2.715 ( 0.000 -1.329 0.000) 1.329 2.715 ( 0.000 1.329 0.000) 1.329 2.801 ( 0.000 -2.687 0.000) 2.687 2.801 ( 0.000 2.687 0.000) 2.687 2.970 ( 0.000 -2.417 0.000) 2.417 2.970 ( 0.000 2.417 0.000) 2.417 3.035 ( 0.000 -5.054 -0.000) 5.054 3.035 ( 0.000 5.054 0.000) 5.054 3.120 ( -0.000 -1.083 -0.000) 1.083 3.120 ( 0.000 1.083 0.000) 1.083 3.237 ( 0.000 -2.819 0.000) 2.819 3.237 ( 0.000 2.819 0.000) 2.819 3.570 ( 0.000 -3.332 0.000) 3.332 3.570 ( 0.000 3.332 0.000) 3.332 3.674 ( 0.000 -1.867 -0.000) 1.867 3.674 ( 0.000 1.867 0.000) 1.867 ======================= Grid point 49 (17/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( -1.398 0.000 10.313) 10.407 0.225 ( 4.136 0.000 11.288) 12.021 0.388 ( 0.874 0.000 -5.810) 5.876 0.433 ( -2.598 0.000 -9.167) 9.528 0.479 ( -4.356 0.000 22.292) 22.714 0.772 ( 0.181 0.000 2.096) 2.104 0.809 ( 0.343 0.000 -1.430) 1.471 0.855 ( 1.607 0.000 -1.704) 2.342 0.879 ( -0.124 0.000 -0.605) 0.618 0.883 ( 3.153 0.000 -8.072) 8.666 0.942 ( 1.474 0.000 0.441) 1.539 0.975 ( 1.835 0.000 -4.420) 4.786 1.006 ( -3.265 0.000 -1.196) 3.477 1.018 ( -0.224 0.000 0.557) 0.601 1.045 ( 0.439 0.000 -1.219) 1.296 1.050 ( 0.888 0.000 -1.571) 1.805 1.057 ( -1.471 0.000 1.016) 1.788 1.079 ( 2.353 0.000 -1.315) 2.696 1.091 ( -0.517 0.000 -0.251) 0.575 1.095 ( -1.069 0.000 -0.281) 1.105 1.121 ( -0.251 0.000 0.743) 0.784 1.132 ( 0.247 0.000 0.562) 0.614 1.133 ( 1.696 0.000 0.147) 1.702 1.137 ( -0.480 0.000 -0.248) 0.540 1.179 ( -0.619 0.000 -1.085) 1.249 1.180 ( -0.451 0.000 -1.838) 1.892 1.213 ( 0.188 0.000 -2.579) 2.586 1.214 ( -1.226 0.000 -2.040) 2.381 1.317 ( 0.308 0.000 1.566) 1.596 1.337 ( 1.019 0.000 0.544) 1.155 1.348 ( 0.205 0.000 0.860) 0.884 1.372 ( 0.498 0.000 1.602) 1.678 1.375 ( 0.432 0.000 -1.347) 1.415 1.385 ( -0.097 0.000 1.130) 1.134 1.404 ( -0.396 0.000 0.414) 0.573 1.407 ( -0.188 0.000 -0.121) 0.224 1.417 ( 0.698 0.000 1.847) 1.975 1.419 ( -1.120 0.000 -1.813) 2.132 1.427 ( -0.315 0.000 -0.594) 0.672 1.432 ( 0.157 0.000 0.132) 0.205 1.483 ( -0.455 0.000 0.489) 0.668 1.496 ( 1.061 0.000 -0.679) 1.259 1.498 ( 0.558 0.000 0.642) 0.850 1.498 ( -0.186 0.000 0.161) 0.246 1.516 ( 0.937 0.000 1.919) 2.136 1.525 ( -0.772 0.000 0.675) 1.025 1.532 ( -4.180 0.000 -0.185) 4.184 1.572 ( -0.951 0.000 -0.120) 0.959 1.583 ( -0.243 0.000 -2.699) 2.710 1.596 ( 0.257 0.000 -1.407) 1.430 1.604 ( 0.364 0.000 -0.186) 0.409 1.609 ( 0.441 0.000 -0.313) 0.541 1.644 ( -4.552 0.000 2.996) 5.449 1.688 ( 0.004 0.000 6.042) 6.042 1.695 ( 2.586 0.000 -0.303) 2.604 1.697 ( -2.648 0.000 2.176) 3.427 1.734 ( 2.681 0.000 0.014) 2.681 1.749 ( -0.461 0.000 2.686) 2.725 1.766 ( -1.642 0.000 -1.949) 2.548 1.795 ( -0.248 0.000 4.508) 4.515 1.830 ( -1.056 0.000 -2.661) 2.863 1.876 ( 0.818 0.000 -3.173) 3.276 1.884 ( -0.780 0.000 1.825) 1.985 1.918 ( -2.253 0.000 2.508) 3.372 1.921 ( -0.735 0.000 2.381) 2.492 1.939 ( -0.649 0.000 2.491) 2.574 1.957 ( 0.278 0.000 -1.109) 1.143 1.985 ( 0.616 0.000 -6.069) 6.100 2.016 ( 1.448 0.000 -1.531) 2.108 2.048 ( -0.781 0.000 -3.465) 3.552 2.170 ( 1.405 0.000 -0.331) 1.443 2.176 ( 0.290 0.000 -1.110) 1.147 2.270 ( -0.437 0.000 1.238) 1.313 2.298 ( -0.441 0.000 1.488) 1.551 2.300 ( -0.493 0.000 -1.272) 1.364 2.301 ( 0.282 0.000 0.827) 0.874 2.325 ( 2.433 0.000 0.305) 2.452 2.329 ( -1.487 0.000 1.290) 1.969 2.351 ( -4.137 0.000 0.290) 4.147 2.362 ( 3.460 0.000 -0.981) 3.597 2.380 ( 1.157 0.000 -0.967) 1.508 2.390 ( -0.632 0.000 -0.893) 1.094 2.413 ( 0.874 0.000 1.415) 1.663 2.440 ( -2.412 0.000 -0.543) 2.472 2.462 ( 1.792 0.000 0.470) 1.852 2.469 ( 0.371 0.000 0.306) 0.481 2.491 ( -0.296 0.000 0.007) 0.296 2.494 ( 0.638 0.000 -1.331) 1.476 2.560 ( -2.431 0.000 3.144) 3.974 2.583 ( -0.819 0.000 0.183) 0.840 2.593 ( 1.249 0.000 -0.409) 1.315 2.628 ( 3.741 0.000 -3.132) 4.879 2.686 ( 1.094 0.000 2.117) 2.383 2.730 ( 0.468 0.000 -1.797) 1.857 2.763 ( -1.817 0.000 0.761) 1.970 2.765 ( 0.256 0.000 0.176) 0.311 2.818 ( 4.013 0.000 1.244) 4.202 2.848 ( 0.766 0.000 0.572) 0.956 2.850 ( -4.910 0.000 -1.495) 5.132 2.869 ( 3.926 0.000 -1.239) 4.116 3.018 ( 2.438 0.000 3.428) 4.207 3.089 ( -3.219 0.000 -3.234) 4.563 3.140 ( -2.001 0.000 -0.087) 2.003 3.142 ( 0.725 0.000 -0.296) 0.783 3.612 ( 2.994 0.000 -0.264) 3.005 3.618 ( -2.177 0.000 -0.480) 2.230 3.741 ( 1.960 0.000 5.283) 5.635 3.833 ( -4.999 0.000 -3.618) 6.171 ======================= Grid point 50 (18/40) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 6.459 0.000 -2.594) 6.961 0.399 ( 6.554 0.000 5.621) 8.635 0.409 ( 8.500 0.000 -0.263) 8.504 0.460 ( 8.412 0.000 -2.013) 8.649 0.652 ( 3.323 0.000 11.514) 11.984 0.787 ( 0.487 0.000 2.175) 2.229 0.798 ( 0.119 0.000 -1.710) 1.714 0.861 ( -0.425 0.000 0.218) 0.478 0.875 ( 7.409 0.000 -12.928) 14.900 0.887 ( 1.431 0.000 0.800) 1.640 0.946 ( 0.191 0.000 -2.104) 2.113 0.963 ( 0.268 0.000 -0.140) 0.302 1.003 ( -2.520 0.000 1.297) 2.834 1.003 ( -1.064 0.000 0.921) 1.407 1.033 ( -0.762 0.000 -0.663) 1.010 1.055 ( 2.965 0.000 -2.289) 3.746 1.056 ( -0.057 0.000 -0.724) 0.726 1.088 ( -1.137 0.000 0.515) 1.248 1.090 ( -1.948 0.000 0.583) 2.034 1.101 ( 3.031 0.000 -0.615) 3.093 1.109 ( -2.221 0.000 -1.702) 2.798 1.119 ( 0.137 0.000 -0.327) 0.355 1.130 ( -0.049 0.000 0.208) 0.214 1.151 ( -0.352 0.000 -0.488) 0.602 1.170 ( 2.124 0.000 1.351) 2.518 1.193 ( 1.073 0.000 0.366) 1.133 1.202 ( 0.747 0.000 -0.150) 0.762 1.222 ( 1.461 0.000 -0.205) 1.476 1.330 ( -0.334 0.000 1.087) 1.137 1.332 ( -2.702 0.000 -0.751) 2.805 1.332 ( -2.636 0.000 -1.534) 3.050 1.342 ( 0.217 0.000 -1.775) 1.788 1.365 ( -2.087 0.000 -1.882) 2.810 1.375 ( -1.661 0.000 2.716) 3.183 1.389 ( 0.051 0.000 -1.787) 1.788 1.399 ( -2.060 0.000 0.257) 2.076 1.416 ( -0.746 0.000 -0.694) 1.019 1.418 ( 1.544 0.000 2.208) 2.694 1.442 ( 1.359 0.000 0.468) 1.437 1.445 ( 1.104 0.000 0.009) 1.104 1.467 ( -0.603 0.000 0.128) 0.617 1.482 ( -0.742 0.000 0.320) 0.808 1.488 ( -0.251 0.000 1.551) 1.571 1.507 ( -1.473 0.000 3.390) 3.696 1.537 ( 2.341 0.000 -0.330) 2.365 1.537 ( -0.866 0.000 0.727) 1.131 1.539 ( -0.568 0.000 -0.679) 0.886 1.568 ( 0.229 0.000 -0.331) 0.402 1.575 ( 0.684 0.000 0.352) 0.769 1.608 ( -0.326 0.000 0.918) 0.974 1.628 ( -0.070 0.000 0.989) 0.991 1.630 ( 2.069 0.000 -0.673) 2.176 1.653 ( 3.322 0.000 0.610) 3.378 1.685 ( 0.359 0.000 2.626) 2.651 1.687 ( 2.348 0.000 0.138) 2.352 1.731 ( 1.454 0.000 -0.491) 1.535 1.748 ( 0.399 0.000 -3.458) 3.480 1.764 ( -1.147 0.000 3.527) 3.708 1.782 ( -0.503 0.000 -2.846) 2.890 1.806 ( -0.476 0.000 2.561) 2.605 1.829 ( 2.781 0.000 5.086) 5.796 1.848 ( -1.878 0.000 -3.517) 3.987 1.899 ( -3.329 0.000 2.256) 4.021 1.910 ( 0.479 0.000 1.977) 2.034 1.930 ( 0.179 0.000 2.173) 2.180 1.950 ( -0.405 0.000 -2.362) 2.396 1.958 ( 0.393 0.000 -4.205) 4.224 1.959 ( -1.271 0.000 5.221) 5.374 1.976 ( -1.915 0.000 -0.351) 1.947 2.009 ( -0.057 0.000 -2.359) 2.359 2.121 ( -3.944 0.000 -2.419) 4.627 2.139 ( -2.329 0.000 0.844) 2.477 2.205 ( -4.197 0.000 0.797) 4.272 2.232 ( -4.220 0.000 -1.300) 4.416 2.261 ( -3.827 0.000 -0.856) 3.922 2.269 ( -3.819 0.000 -1.144) 3.987 2.288 ( -1.967 0.000 1.843) 2.695 2.315 ( -1.080 0.000 1.048) 1.505 2.332 ( -1.386 0.000 -0.698) 1.552 2.334 ( -1.443 0.000 -1.656) 2.196 2.351 ( -2.317 0.000 2.794) 3.629 2.407 ( -1.026 0.000 1.372) 1.713 2.412 ( -5.846 0.000 0.455) 5.863 2.436 ( -0.412 0.000 -2.545) 2.578 2.468 ( 1.343 0.000 2.388) 2.740 2.471 ( -1.053 0.000 -0.594) 1.209 2.494 ( -0.819 0.000 -1.006) 1.297 2.504 ( 0.200 0.000 -2.212) 2.221 2.550 ( -1.483 0.000 1.170) 1.888 2.574 ( 0.603 0.000 -1.289) 1.423 2.594 ( 1.301 0.000 0.133) 1.308 2.643 ( 0.030 0.000 0.107) 0.111 2.646 ( 1.322 0.000 -2.173) 2.544 2.682 ( 1.508 0.000 0.268) 1.532 2.781 ( -2.069 0.000 2.857) 3.527 2.783 ( -0.953 0.000 -2.378) 2.562 2.845 ( 5.741 0.000 1.069) 5.839 2.879 ( 5.554 0.000 -2.606) 6.135 2.944 ( 4.051 0.000 0.222) 4.057 2.977 ( 3.463 0.000 -1.423) 3.744 3.013 ( -1.304 0.000 -2.017) 2.402 3.102 ( 2.710 0.000 1.539) 3.117 3.181 ( 4.904 0.000 -0.276) 4.912 3.185 ( 2.734 0.000 1.706) 3.222 3.569 ( -1.714 0.000 -1.950) 2.597 3.668 ( 2.719 0.000 -0.230) 2.728 3.735 ( -2.769 0.000 -0.881) 2.905 3.826 ( 1.170 0.000 4.698) 4.841 ======================= Grid point 51 (19/40) ======================= q-point: ( 0.33 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 10.595 0.000 -4.928) 11.685 0.583 ( 9.727 0.000 0.528) 9.741 0.611 ( 8.857 0.000 2.873) 9.311 0.617 ( 6.843 0.000 2.383) 7.246 0.692 ( -2.622 0.000 2.483) 3.611 0.784 ( -1.172 0.000 -0.545) 1.292 0.823 ( 0.702 0.000 1.029) 1.245 0.855 ( -0.650 0.000 1.650) 1.774 0.932 ( 1.132 0.000 -2.566) 2.805 0.940 ( -0.114 0.000 -0.203) 0.233 0.949 ( -0.813 0.000 -1.205) 1.454 0.967 ( -0.095 0.000 1.504) 1.507 0.968 ( 3.907 0.000 -3.745) 5.412 1.001 ( -0.982 0.000 0.604) 1.153 1.022 ( 1.828 0.000 -1.674) 2.479 1.024 ( -2.183 0.000 -0.463) 2.231 1.029 ( -2.826 0.000 -1.714) 3.305 1.034 ( -2.850 0.000 2.850) 4.030 1.070 ( 0.618 0.000 -2.518) 2.593 1.081 ( 1.776 0.000 -0.363) 1.812 1.119 ( -0.600 0.000 -0.454) 0.752 1.130 ( -0.729 0.000 -0.296) 0.787 1.156 ( 3.740 0.000 -3.582) 5.178 1.172 ( 1.274 0.000 -1.424) 1.911 1.198 ( -0.666 0.000 -0.623) 0.912 1.219 ( 0.252 0.000 1.717) 1.735 1.226 ( -1.992 0.000 -2.068) 2.872 1.238 ( -0.066 0.000 -0.382) 0.387 1.261 ( -0.676 0.000 -0.930) 1.150 1.281 ( 2.222 0.000 5.559) 5.986 1.325 ( 0.814 0.000 -2.982) 3.091 1.330 ( -0.100 0.000 -0.924) 0.929 1.340 ( -0.160 0.000 0.808) 0.824 1.344 ( -2.409 0.000 1.263) 2.720 1.387 ( 0.095 0.000 1.532) 1.535 1.390 ( -0.662 0.000 -0.433) 0.791 1.392 ( 1.743 0.000 -1.630) 2.386 1.427 ( -2.785 0.000 -1.059) 2.980 1.451 ( -0.698 0.000 1.919) 2.042 1.462 ( -0.578 0.000 0.721) 0.924 1.475 ( 0.603 0.000 0.658) 0.892 1.483 ( 2.090 0.000 0.306) 2.112 1.507 ( -0.918 0.000 0.767) 1.196 1.510 ( 0.184 0.000 0.903) 0.921 1.533 ( -0.524 0.000 0.069) 0.529 1.546 ( -1.304 0.000 3.781) 3.999 1.566 ( 0.982 0.000 1.914) 2.151 1.571 ( -0.323 0.000 0.207) 0.384 1.581 ( -0.678 0.000 0.573) 0.888 1.590 ( -2.037 0.000 -0.858) 2.210 1.628 ( -0.841 0.000 -0.815) 1.171 1.658 ( 3.429 0.000 -1.857) 3.900 1.664 ( 1.230 0.000 0.005) 1.230 1.708 ( -1.000 0.000 0.290) 1.041 1.723 ( -1.674 0.000 -0.238) 1.691 1.729 ( -1.290 0.000 1.551) 2.018 1.759 ( 3.561 0.000 -1.491) 3.860 1.769 ( 0.855 0.000 -1.335) 1.586 1.778 ( 0.097 0.000 -0.451) 0.461 1.794 ( -0.320 0.000 -0.595) 0.675 1.814 ( -0.748 0.000 2.207) 2.331 1.857 ( -1.858 0.000 0.929) 2.078 1.875 ( -1.780 0.000 -1.860) 2.575 1.905 ( 0.379 0.000 -0.589) 0.700 1.914 ( 1.164 0.000 1.987) 2.303 1.921 ( -0.860 0.000 -1.428) 1.667 1.950 ( 0.151 0.000 -1.330) 1.339 1.960 ( -1.597 0.000 1.485) 2.181 2.015 ( 0.080 0.000 1.414) 1.416 2.024 ( 2.544 0.000 2.028) 3.254 2.069 ( 0.227 0.000 -0.337) 0.406 2.108 ( -2.658 0.000 1.397) 3.002 2.135 ( -2.493 0.000 -0.665) 2.581 2.156 ( -2.185 0.000 -1.511) 2.656 2.192 ( -2.444 0.000 -0.851) 2.588 2.200 ( -1.220 0.000 1.393) 1.851 2.225 ( -5.910 0.000 1.334) 6.058 2.264 ( -3.482 0.000 -0.924) 3.603 2.278 ( -3.321 0.000 -0.101) 3.322 2.293 ( -2.336 0.000 -0.749) 2.453 2.326 ( -2.240 0.000 3.407) 4.078 2.345 ( -2.193 0.000 0.684) 2.297 2.361 ( -0.378 0.000 -1.862) 1.900 2.413 ( -1.862 0.000 -2.228) 2.904 2.436 ( 0.962 0.000 -0.418) 1.050 2.492 ( 0.503 0.000 1.455) 1.539 2.499 ( 0.568 0.000 -1.274) 1.394 2.507 ( -0.360 0.000 1.397) 1.443 2.540 ( -0.064 0.000 1.061) 1.063 2.582 ( -1.710 0.000 1.961) 2.602 2.603 ( 2.309 0.000 -1.608) 2.814 2.643 ( -0.039 0.000 -1.809) 1.810 2.693 ( 2.517 0.000 0.423) 2.553 2.718 ( 1.158 0.000 0.051) 1.160 2.749 ( -0.488 0.000 -1.969) 2.028 2.770 ( -1.221 0.000 1.867) 2.231 2.924 ( 2.331 0.000 -3.133) 3.905 2.938 ( 3.519 0.000 -0.752) 3.598 2.995 ( 2.591 0.000 -2.011) 3.279 3.001 ( 0.337 0.000 -0.114) 0.355 3.018 ( 0.897 0.000 1.127) 1.440 3.111 ( 0.615 0.000 -5.322) 5.357 3.265 ( 1.469 0.000 6.449) 6.614 3.318 ( 5.125 0.000 8.158) 9.634 3.525 ( -0.963 0.000 -2.375) 2.562 3.700 ( -1.030 0.000 0.668) 1.227 3.700 ( 1.382 0.000 -2.148) 2.554 3.834 ( -1.316 0.000 -1.455) 1.961 ======================= Grid point 52 (20/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -7.651 0.000 -0.005) 7.651 0.629 ( 6.723 0.000 -2.842) 7.299 0.701 ( -6.263 0.000 1.241) 6.385 0.736 ( 5.086 0.000 -1.841) 5.409 0.773 ( 2.017 0.000 6.000) 6.330 0.790 ( 5.775 0.000 1.371) 5.936 0.816 ( -0.810 0.000 0.297) 0.862 0.859 ( -1.984 0.000 -0.092) 1.986 0.895 ( -2.808 0.000 1.169) 3.041 0.897 ( 0.183 0.000 0.741) 0.763 0.913 ( -3.246 0.000 0.203) 3.253 0.949 ( 1.871 0.000 -2.792) 3.361 0.958 ( -0.546 0.000 0.335) 0.640 0.986 ( -1.031 0.000 -1.253) 1.622 0.998 ( 0.737 0.000 -1.412) 1.593 1.013 ( -1.330 0.000 -0.812) 1.558 1.017 ( 1.573 0.000 -0.130) 1.579 1.036 ( -0.126 0.000 -0.699) 0.710 1.059 ( 0.478 0.000 -2.732) 2.773 1.063 ( -0.549 0.000 -1.014) 1.153 1.147 ( 1.592 0.000 0.659) 1.723 1.149 ( 0.928 0.000 -0.111) 0.935 1.172 ( -0.517 0.000 -0.214) 0.560 1.172 ( -1.242 0.000 -1.159) 1.699 1.216 ( 1.895 0.000 0.460) 1.950 1.222 ( 2.262 0.000 -0.148) 2.267 1.222 ( -0.757 0.000 -0.802) 1.103 1.238 ( 0.807 0.000 -1.855) 2.023 1.277 ( -7.594 0.000 0.170) 7.596 1.293 ( 4.640 0.000 -1.925) 5.023 1.320 ( -0.770 0.000 0.507) 0.922 1.321 ( 1.953 0.000 0.016) 1.953 1.341 ( -0.738 0.000 -0.323) 0.805 1.343 ( 1.280 0.000 0.457) 1.359 1.368 ( -1.400 0.000 -0.203) 1.415 1.403 ( 0.473 0.000 -2.204) 2.254 1.408 ( 0.041 0.000 4.069) 4.069 1.429 ( 3.681 0.000 0.114) 3.683 1.451 ( 1.092 0.000 0.629) 1.261 1.453 ( -3.809 0.000 -0.426) 3.833 1.475 ( -0.212 0.000 0.951) 0.974 1.477 ( 0.161 0.000 0.691) 0.710 1.506 ( 0.490 0.000 0.059) 0.493 1.509 ( -1.857 0.000 0.061) 1.858 1.516 ( 1.499 0.000 0.146) 1.506 1.520 ( 0.432 0.000 -1.440) 1.504 1.538 ( -0.983 0.000 2.632) 2.810 1.572 ( -0.667 0.000 0.407) 0.782 1.597 ( -0.318 0.000 1.151) 1.194 1.614 ( -0.011 0.000 0.298) 0.298 1.645 ( 1.888 0.000 0.802) 2.051 1.662 ( -0.731 0.000 1.198) 1.403 1.683 ( -1.274 0.000 -1.420) 1.908 1.691 ( 0.124 0.000 -0.011) 0.125 1.722 ( 2.791 0.000 0.676) 2.871 1.734 ( -0.931 0.000 1.531) 1.792 1.765 ( -0.986 0.000 1.508) 1.801 1.766 ( 0.201 0.000 -2.467) 2.476 1.780 ( 1.001 0.000 -1.274) 1.620 1.790 ( -1.967 0.000 1.498) 2.473 1.817 ( -3.495 0.000 -0.234) 3.503 1.852 ( 1.702 0.000 -1.157) 2.058 1.860 ( 2.469 0.000 0.491) 2.518 1.893 ( -1.678 0.000 -2.322) 2.865 1.899 ( -0.645 0.000 -0.819) 1.042 1.901 ( -0.794 0.000 -0.813) 1.136 1.937 ( -0.165 0.000 -0.299) 0.342 1.946 ( 0.406 0.000 -0.899) 0.986 2.035 ( 0.980 0.000 1.639) 1.910 2.047 ( -0.367 0.000 0.177) 0.408 2.089 ( -0.864 0.000 1.965) 2.146 2.090 ( -0.755 0.000 1.932) 2.075 2.131 ( 0.143 0.000 -0.283) 0.317 2.132 ( 0.441 0.000 -0.437) 0.621 2.145 ( 0.366 0.000 1.131) 1.189 2.165 ( 0.895 0.000 -1.130) 1.442 2.198 ( -1.198 0.000 1.608) 2.005 2.221 ( 0.489 0.000 -0.645) 0.810 2.253 ( -0.252 0.000 0.820) 0.858 2.274 ( 1.282 0.000 -0.812) 1.518 2.296 ( -0.963 0.000 1.934) 2.160 2.337 ( -0.607 0.000 1.777) 1.878 2.353 ( -1.343 0.000 -2.946) 3.237 2.376 ( 2.565 0.000 -1.751) 3.105 2.475 ( 1.456 0.000 0.799) 1.661 2.480 ( -2.237 0.000 0.531) 2.299 2.500 ( -0.168 0.000 -0.728) 0.747 2.502 ( 1.580 0.000 -0.965) 1.851 2.557 ( -0.211 0.000 2.638) 2.647 2.576 ( -1.002 0.000 2.579) 2.767 2.614 ( -0.257 0.000 -2.795) 2.807 2.631 ( 1.666 0.000 -1.912) 2.536 2.725 ( -0.003 0.000 0.381) 0.381 2.730 ( 0.152 0.000 -0.047) 0.159 2.747 ( -2.539 0.000 0.747) 2.647 2.754 ( 2.058 0.000 0.235) 2.071 2.943 ( 1.660 0.000 -1.659) 2.347 2.956 ( -0.322 0.000 -2.939) 2.957 2.993 ( -1.345 0.000 0.521) 1.443 3.015 ( 0.934 0.000 -1.590) 1.843 3.032 ( -0.542 0.000 1.454) 1.551 3.072 ( -0.434 0.000 -3.182) 3.211 3.325 ( -1.320 0.000 7.520) 7.635 3.470 ( 4.858 0.000 -1.341) 5.040 3.498 ( -1.396 0.000 6.817) 6.959 3.681 ( -0.084 0.000 -5.718) 5.718 3.704 ( -0.041 0.000 2.893) 2.893 3.775 ( -1.807 0.000 -4.224) 4.594 ======================= Grid point 53 (21/40) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( -11.313 0.000 1.586) 11.423 0.529 ( -11.741 0.000 1.963) 11.904 0.666 ( -1.759 0.000 -0.369) 1.797 0.668 ( -7.633 0.000 -1.508) 7.780 0.768 ( -1.197 0.000 0.519) 1.305 0.801 ( -1.320 0.000 -2.027) 2.419 0.820 ( -11.856 0.000 5.427) 13.039 0.830 ( -1.226 0.000 -2.680) 2.947 0.887 ( 0.839 0.000 2.079) 2.242 0.890 ( -1.679 0.000 -0.092) 1.681 0.938 ( 0.034 0.000 -1.584) 1.584 0.967 ( 2.167 0.000 0.760) 2.297 0.970 ( 3.939 0.000 -0.593) 3.984 0.991 ( 0.905 0.000 -0.150) 0.917 0.996 ( 3.409 0.000 0.383) 3.430 1.002 ( 1.667 0.000 0.749) 1.828 1.036 ( 0.985 0.000 -2.076) 2.298 1.055 ( 0.502 0.000 0.484) 0.697 1.074 ( 0.084 0.000 -0.545) 0.552 1.103 ( 0.856 0.000 -1.246) 1.512 1.119 ( 1.338 0.000 0.324) 1.377 1.130 ( 1.317 0.000 -3.172) 3.435 1.136 ( -0.191 0.000 -1.147) 1.163 1.154 ( -0.873 0.000 -0.031) 0.874 1.185 ( 0.459 0.000 1.083) 1.176 1.232 ( 0.068 0.000 0.228) 0.238 1.239 ( 2.962 0.000 -1.805) 3.469 1.243 ( 1.127 0.000 1.225) 1.664 1.253 ( 1.328 0.000 -1.863) 2.288 1.299 ( -1.070 0.000 -0.889) 1.391 1.313 ( -1.403 0.000 0.067) 1.404 1.334 ( 0.284 0.000 1.314) 1.344 1.362 ( 0.434 0.000 -0.529) 0.684 1.368 ( -1.259 0.000 -0.676) 1.429 1.368 ( 2.422 0.000 1.116) 2.667 1.402 ( 1.169 0.000 -1.190) 1.668 1.406 ( 0.122 0.000 -0.606) 0.619 1.436 ( -1.821 0.000 -3.075) 3.574 1.450 ( -0.461 0.000 2.756) 2.795 1.458 ( -1.813 0.000 1.482) 2.342 1.475 ( -0.421 0.000 -0.508) 0.660 1.498 ( 1.134 0.000 1.274) 1.705 1.502 ( -0.771 0.000 -1.694) 1.861 1.526 ( 0.837 0.000 0.219) 0.865 1.540 ( 1.002 0.000 1.868) 2.120 1.546 ( 0.841 0.000 -1.233) 1.493 1.566 ( 1.653 0.000 1.235) 2.063 1.568 ( -0.478 0.000 1.746) 1.810 1.586 ( 0.517 0.000 0.673) 0.849 1.620 ( -1.527 0.000 2.072) 2.574 1.627 ( -1.212 0.000 -2.363) 2.656 1.645 ( 0.305 0.000 -3.402) 3.415 1.660 ( -1.213 0.000 1.892) 2.247 1.695 ( -0.499 0.000 -0.300) 0.582 1.725 ( -3.993 0.000 1.227) 4.177 1.728 ( -0.781 0.000 1.875) 2.031 1.735 ( -1.577 0.000 1.629) 2.267 1.751 ( -2.524 0.000 0.611) 2.597 1.757 ( -1.057 0.000 -0.200) 1.076 1.782 ( 0.890 0.000 0.534) 1.038 1.829 ( 1.460 0.000 -1.725) 2.260 1.854 ( -0.316 0.000 -0.087) 0.328 1.886 ( 0.573 0.000 -1.234) 1.361 1.892 ( 0.567 0.000 0.379) 0.682 1.895 ( 1.620 0.000 -0.040) 1.620 1.904 ( 5.603 0.000 4.124) 6.957 1.949 ( 0.243 0.000 -0.688) 0.730 1.953 ( 1.759 0.000 0.425) 1.809 2.036 ( -1.246 0.000 -0.690) 1.424 2.045 ( -1.197 0.000 0.532) 1.310 2.087 ( 0.015 0.000 -1.031) 1.031 2.107 ( 1.106 0.000 2.350) 2.597 2.140 ( 2.595 0.000 -0.807) 2.718 2.148 ( 2.846 0.000 -2.040) 3.501 2.189 ( 2.624 0.000 -0.147) 2.628 2.225 ( 4.184 0.000 0.150) 4.187 2.229 ( 2.059 0.000 1.728) 2.688 2.269 ( 3.510 0.000 0.218) 3.517 2.281 ( 4.466 0.000 0.716) 4.524 2.282 ( 0.414 0.000 -3.749) 3.772 2.316 ( 0.056 0.000 2.191) 2.191 2.339 ( 2.252 0.000 0.050) 2.252 2.360 ( 1.508 0.000 2.752) 3.138 2.415 ( 3.177 0.000 -3.424) 4.671 2.442 ( -1.359 0.000 -0.962) 1.665 2.491 ( 0.125 0.000 0.799) 0.809 2.492 ( 0.042 0.000 -0.486) 0.488 2.546 ( 2.590 0.000 -0.902) 2.742 2.560 ( -1.509 0.000 2.606) 3.012 2.579 ( -0.993 0.000 -2.811) 2.981 2.598 ( 0.812 0.000 2.322) 2.460 2.645 ( 1.400 0.000 -3.262) 3.550 2.699 ( -2.362 0.000 0.741) 2.475 2.712 ( -2.141 0.000 -0.016) 2.141 2.713 ( -1.552 0.000 0.687) 1.697 2.793 ( 1.355 0.000 -0.239) 1.376 2.894 ( -3.388 0.000 -1.116) 3.567 2.934 ( -1.882 0.000 -1.372) 2.329 2.966 ( -1.871 0.000 0.748) 2.015 3.007 ( -1.112 0.000 -0.472) 1.208 3.041 ( -1.167 0.000 -1.401) 1.823 3.041 ( 0.564 0.000 2.436) 2.500 3.330 ( -4.132 0.000 5.401) 6.800 3.434 ( -0.430 0.000 -8.545) 8.555 3.606 ( 1.299 0.000 8.074) 8.178 3.612 ( -0.196 0.000 -8.569) 8.571 3.715 ( -1.663 0.000 -1.511) 2.247 3.744 ( 0.800 0.000 5.813) 5.868 ======================= Grid point 54 (22/40) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.218 ( -10.133 0.000 4.707) 11.173 0.315 ( -12.654 0.000 5.109) 13.647 0.506 ( -6.475 0.000 -3.772) 7.494 0.538 ( -18.122 0.000 14.097) 22.960 0.571 ( -5.149 0.000 -4.324) 6.724 0.763 ( -1.088 0.000 1.599) 1.934 0.796 ( 1.210 0.000 -0.000) 1.210 0.823 ( 3.393 0.000 -4.477) 5.618 0.892 ( -1.025 0.000 0.099) 1.029 0.902 ( -0.705 0.000 -2.248) 2.356 0.910 ( 0.733 0.000 1.657) 1.812 0.974 ( -0.476 0.000 -0.114) 0.489 1.007 ( 0.781 0.000 0.565) 0.964 1.025 ( 1.450 0.000 1.562) 2.131 1.036 ( 2.683 0.000 -1.901) 3.288 1.044 ( 1.549 0.000 -2.048) 2.567 1.062 ( -0.485 0.000 -0.899) 1.021 1.071 ( 1.294 0.000 1.082) 1.687 1.098 ( 0.534 0.000 -0.128) 0.549 1.100 ( 1.437 0.000 0.077) 1.439 1.124 ( -0.565 0.000 0.265) 0.624 1.138 ( 1.233 0.000 -1.659) 2.067 1.140 ( -0.623 0.000 -1.736) 1.845 1.147 ( -0.215 0.000 -1.111) 1.132 1.184 ( -0.313 0.000 0.595) 0.672 1.237 ( -2.021 0.000 -5.712) 6.059 1.242 ( 0.420 0.000 -0.753) 0.862 1.248 ( -1.648 0.000 -4.874) 5.145 1.299 ( -0.531 0.000 1.875) 1.948 1.302 ( 1.154 0.000 1.843) 2.174 1.327 ( 3.908 0.000 0.541) 3.945 1.334 ( 3.096 0.000 -2.148) 3.768 1.350 ( -0.609 0.000 1.209) 1.354 1.356 ( 1.314 0.000 0.387) 1.370 1.394 ( -0.159 0.000 0.670) 0.689 1.395 ( 1.895 0.000 0.140) 1.900 1.411 ( 0.221 0.000 -0.354) 0.417 1.421 ( -0.205 0.000 1.814) 1.826 1.441 ( -1.164 0.000 0.476) 1.258 1.453 ( -1.792 0.000 -0.977) 2.041 1.466 ( -0.030 0.000 0.184) 0.187 1.473 ( 1.449 0.000 1.568) 2.134 1.503 ( -1.265 0.000 0.607) 1.403 1.532 ( -3.230 0.000 -0.222) 3.238 1.533 ( -2.006 0.000 0.655) 2.110 1.551 ( 1.289 0.000 0.220) 1.308 1.557 ( -0.603 0.000 -2.303) 2.380 1.557 ( -0.553 0.000 0.704) 0.896 1.584 ( 1.008 0.000 0.848) 1.318 1.618 ( -0.788 0.000 0.376) 0.873 1.625 ( 0.227 0.000 -0.247) 0.335 1.630 ( -2.096 0.000 1.029) 2.335 1.658 ( -2.639 0.000 2.388) 3.559 1.672 ( 0.270 0.000 -1.049) 1.084 1.688 ( -0.382 0.000 2.248) 2.280 1.709 ( -1.542 0.000 3.907) 4.200 1.730 ( 1.446 0.000 -0.402) 1.501 1.746 ( -2.285 0.000 -0.652) 2.376 1.769 ( 0.157 0.000 1.425) 1.434 1.778 ( 0.992 0.000 0.754) 1.246 1.845 ( 1.016 0.000 -0.710) 1.240 1.881 ( 0.577 0.000 3.008) 3.063 1.901 ( 1.783 0.000 1.756) 2.503 1.911 ( -0.029 0.000 1.229) 1.229 1.930 ( -0.343 0.000 -2.466) 2.489 1.938 ( -0.797 0.000 0.428) 0.905 1.950 ( 2.380 0.000 -1.290) 2.707 2.006 ( 0.078 0.000 -2.445) 2.446 2.013 ( -0.282 0.000 -2.244) 2.262 2.081 ( 0.655 0.000 -1.897) 2.007 2.089 ( 6.762 0.000 -1.690) 6.969 2.168 ( 1.586 0.000 -2.045) 2.588 2.187 ( 4.851 0.000 2.401) 5.413 2.215 ( 4.878 0.000 -0.205) 4.883 2.252 ( 2.465 0.000 -2.060) 3.213 2.256 ( 3.604 0.000 0.170) 3.608 2.293 ( 2.905 0.000 2.023) 3.540 2.307 ( 2.361 0.000 -0.266) 2.376 2.329 ( 0.661 0.000 0.722) 0.979 2.331 ( 1.543 0.000 0.890) 1.781 2.392 ( 0.710 0.000 1.448) 1.613 2.407 ( 3.552 0.000 0.008) 3.552 2.419 ( 2.772 0.000 0.453) 2.809 2.427 ( 1.678 0.000 -4.104) 4.434 2.435 ( 1.546 0.000 1.686) 2.287 2.480 ( -0.916 0.000 -0.476) 1.032 2.484 ( -0.241 0.000 -0.204) 0.316 2.525 ( -1.822 0.000 -2.142) 2.812 2.561 ( 0.534 0.000 0.855) 1.008 2.570 ( 0.793 0.000 -1.535) 1.727 2.606 ( -2.772 0.000 -1.587) 3.194 2.607 ( -2.202 0.000 1.284) 2.549 2.660 ( -0.552 0.000 -1.353) 1.462 2.678 ( -1.400 0.000 0.700) 1.565 2.712 ( 0.322 0.000 4.340) 4.352 2.816 ( 2.051 0.000 -0.716) 2.172 2.826 ( -4.340 0.000 2.023) 4.789 2.862 ( -4.046 0.000 -1.166) 4.211 2.945 ( -0.884 0.000 0.065) 0.887 2.958 ( -4.408 0.000 0.280) 4.417 3.000 ( -2.022 0.000 -0.873) 2.203 3.084 ( 1.884 0.000 1.206) 2.237 3.240 ( -6.692 0.000 -0.891) 6.751 3.302 ( -5.626 0.000 -11.265) 12.591 3.575 ( 1.905 0.000 -3.605) 4.078 3.647 ( -1.085 0.000 2.072) 2.339 3.696 ( -0.410 0.000 2.059) 2.100 3.841 ( 3.536 0.000 5.287) 6.361 ======================= Grid point 55 (23/40) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( -1.475 7.699 8.281) 11.403 0.358 ( 5.365 10.517 6.476) 13.466 0.478 ( 0.960 7.592 -6.761) 10.211 0.502 ( -2.553 6.308 -7.445) 10.086 0.586 ( -5.167 10.073 15.153) 18.915 0.769 ( 0.664 0.495 0.703) 1.087 0.811 ( -1.071 0.369 0.586) 1.275 0.863 ( 1.260 0.609 -2.536) 2.897 0.890 ( 2.864 -0.042 -2.739) 3.964 0.913 ( 0.943 1.386 -1.948) 2.570 0.949 ( 0.651 -0.299 1.355) 1.533 0.963 ( 0.796 0.191 0.112) 0.826 0.976 ( -0.834 -2.420 -0.918) 2.720 1.010 ( -0.284 -0.152 -4.860) 4.870 1.016 ( 0.537 -0.738 0.447) 1.016 1.038 ( -0.319 -1.965 -0.729) 2.120 1.048 ( 0.125 -1.668 -0.290) 1.698 1.062 ( 0.299 -0.919 -0.906) 1.325 1.094 ( -0.166 -0.800 0.286) 0.866 1.108 ( -0.761 0.555 -0.045) 0.943 1.114 ( 0.910 0.775 -0.433) 1.271 1.131 ( 0.810 0.071 0.445) 0.926 1.147 ( -1.432 -0.180 -2.004) 2.470 1.162 ( 0.479 1.305 -2.020) 2.453 1.169 ( 0.463 -1.441 -0.348) 1.553 1.192 ( 0.485 -0.299 -2.721) 2.780 1.222 ( -0.256 2.555 -0.711) 2.665 1.229 ( -0.232 2.346 -1.047) 2.579 1.294 ( 0.885 -1.857 2.312) 3.094 1.322 ( -0.440 -2.163 0.607) 2.289 1.358 ( -0.251 -2.138 0.749) 2.279 1.363 ( 1.037 0.436 1.903) 2.211 1.368 ( 0.358 -1.146 -0.260) 1.228 1.379 ( 0.251 0.386 1.248) 1.331 1.395 ( -0.882 0.271 -0.732) 1.178 1.403 ( -0.330 -0.415 0.165) 0.556 1.416 ( 0.090 0.663 -0.164) 0.689 1.428 ( -0.228 -0.115 -0.756) 0.798 1.441 ( 0.718 0.820 0.278) 1.124 1.457 ( -0.850 2.093 -0.815) 2.402 1.475 ( -2.016 1.051 0.153) 2.279 1.488 ( 0.858 0.161 -0.707) 1.123 1.500 ( -0.785 1.276 -0.086) 1.501 1.511 ( 1.304 0.553 -0.177) 1.427 1.527 ( -0.574 1.237 1.260) 1.857 1.546 ( 1.095 0.791 -0.314) 1.386 1.570 ( -0.635 -0.519 -1.036) 1.321 1.583 ( -0.203 0.665 -1.038) 1.249 1.595 ( 0.555 2.212 0.997) 2.489 1.610 ( -1.583 0.710 -0.193) 1.746 1.632 ( -0.050 2.276 0.147) 2.281 1.634 ( -0.147 2.743 -1.084) 2.953 1.644 ( -2.333 0.657 1.687) 2.953 1.684 ( -0.050 -0.180 3.391) 3.397 1.690 ( 1.745 -0.580 0.033) 1.839 1.719 ( 0.698 1.417 1.592) 2.243 1.736 ( -1.689 1.069 0.114) 2.002 1.770 ( -0.119 1.465 0.419) 1.528 1.780 ( -0.136 0.840 -0.250) 0.887 1.798 ( -0.574 0.512 3.117) 3.210 1.822 ( -1.317 -0.798 -0.545) 1.634 1.861 ( 0.539 -1.499 -0.822) 1.792 1.875 ( -0.495 -0.630 3.107) 3.208 1.891 ( -0.412 -1.122 -2.289) 2.583 1.922 ( -0.718 -1.617 -0.433) 1.822 1.938 ( -0.221 0.042 1.442) 1.460 1.943 ( -0.214 -0.628 1.456) 1.600 1.978 ( 0.497 -0.950 -2.207) 2.454 2.014 ( 0.494 -0.140 -1.340) 1.435 2.021 ( 0.219 -2.587 -2.485) 3.594 2.099 ( 1.548 -2.662 2.425) 3.920 2.165 ( -0.078 -2.495 -3.898) 4.629 2.226 ( 1.256 -3.647 3.254) 5.046 2.250 ( -0.278 -3.294 0.986) 3.450 2.258 ( -1.649 -3.902 0.605) 4.280 2.271 ( -1.709 -3.311 1.195) 3.913 2.281 ( 0.205 -3.116 1.086) 3.306 2.287 ( -0.507 -3.789 -0.244) 3.830 2.313 ( 0.708 -3.107 0.526) 3.230 2.333 ( 1.735 -2.804 -1.013) 3.449 2.375 ( 0.939 -1.560 -0.227) 1.835 2.388 ( 0.022 1.324 1.060) 1.696 2.409 ( -1.222 -3.173 -1.145) 3.588 2.425 ( -1.697 0.476 -1.757) 2.489 2.466 ( 2.801 -2.149 0.004) 3.530 2.466 ( 1.457 0.374 0.401) 1.557 2.474 ( -1.751 -0.059 0.190) 1.762 2.484 ( -0.102 0.929 -1.136) 1.471 2.580 ( -0.909 0.477 1.284) 1.644 2.587 ( 0.762 2.067 0.643) 2.295 2.605 ( 0.417 1.472 -0.693) 1.679 2.623 ( 1.659 0.144 -1.681) 2.366 2.670 ( 0.960 -1.395 0.983) 1.958 2.686 ( -0.762 -2.109 -0.448) 2.286 2.730 ( -1.454 -0.186 4.068) 4.324 2.783 ( -0.080 1.348 0.408) 1.411 2.834 ( -0.831 -0.005 -0.003) 0.831 2.871 ( 1.790 0.707 -1.712) 2.576 2.883 ( -2.361 2.815 1.270) 3.888 2.946 ( 2.865 1.934 -3.358) 4.819 3.026 ( 1.674 2.261 2.232) 3.591 3.096 ( -1.756 1.036 -3.047) 3.666 3.184 ( 0.284 3.237 -0.389) 3.272 3.225 ( -1.231 4.703 -6.112) 7.810 3.596 ( 0.482 -0.597 2.293) 2.418 3.642 ( 0.300 1.974 -2.313) 3.055 3.758 ( 0.329 1.016 3.145) 3.322 3.778 ( -1.682 -3.685 2.667) 4.850 ======================= Grid point 56 (24/40) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 2.147 3.351 -2.871) 4.907 0.391 ( 3.165 4.669 3.370) 6.571 0.501 ( 5.757 4.599 -4.611) 8.693 0.511 ( 4.898 5.019 3.990) 8.069 0.710 ( 2.984 4.956 5.908) 8.269 0.788 ( -0.368 1.183 -0.781) 1.465 0.817 ( 2.029 0.916 1.480) 2.673 0.879 ( 1.645 1.871 1.328) 2.823 0.897 ( 0.279 0.451 -0.869) 1.018 0.932 ( 0.803 0.901 -1.027) 1.585 0.953 ( 1.216 -0.026 -1.512) 1.940 0.965 ( 1.812 2.920 -5.383) 6.387 0.980 ( 0.184 -0.965 -0.535) 1.119 1.001 ( -1.271 -1.435 1.719) 2.575 1.006 ( 1.528 -1.356 0.031) 2.043 1.031 ( 1.398 -0.757 -3.134) 3.515 1.051 ( 0.143 -2.236 0.287) 2.259 1.062 ( 0.242 -1.136 -0.874) 1.453 1.065 ( -1.330 -0.168 -0.089) 1.343 1.105 ( -1.327 -0.809 0.057) 1.556 1.122 ( 0.107 -0.307 -0.567) 0.653 1.130 ( 0.241 0.435 2.224) 2.279 1.139 ( 0.526 0.224 -0.764) 0.954 1.155 ( -0.277 0.811 -2.267) 2.424 1.175 ( -0.139 -1.428 -1.227) 1.888 1.188 ( -1.892 2.300 -0.251) 2.989 1.209 ( 1.993 -0.978 0.315) 2.242 1.220 ( 0.935 1.946 0.465) 2.209 1.295 ( -0.368 -3.175 -0.506) 3.236 1.329 ( -1.871 -0.722 -0.961) 2.224 1.333 ( -1.387 -0.988 -0.229) 1.719 1.347 ( -2.303 -0.066 -1.086) 2.547 1.364 ( -1.312 -1.831 0.395) 2.287 1.371 ( -2.724 0.150 -0.230) 2.738 1.384 ( -0.200 -1.082 -0.134) 1.109 1.399 ( -0.102 0.365 0.662) 0.763 1.410 ( -0.289 0.342 0.900) 1.006 1.419 ( 1.329 2.088 0.484) 2.522 1.422 ( -0.464 0.504 -0.165) 0.705 1.449 ( -1.225 -0.174 -0.024) 1.238 1.472 ( -0.067 0.938 1.857) 2.082 1.487 ( 0.532 -0.811 0.710) 1.202 1.506 ( 0.343 0.922 -0.472) 1.091 1.524 ( -0.623 1.642 0.867) 1.959 1.543 ( -0.843 1.022 1.710) 2.163 1.548 ( 1.632 1.041 -0.110) 1.939 1.567 ( -1.317 2.525 0.367) 2.871 1.593 ( 0.134 0.152 -1.350) 1.365 1.600 ( 0.077 -0.484 0.851) 0.982 1.612 ( -1.761 1.628 0.061) 2.399 1.617 ( 0.250 0.953 0.703) 1.210 1.639 ( 0.107 1.269 0.513) 1.373 1.667 ( 5.632 0.194 1.775) 5.909 1.686 ( -0.987 1.779 0.971) 2.255 1.695 ( 1.824 -0.112 -0.498) 1.894 1.717 ( 0.340 -1.631 0.598) 1.770 1.741 ( 0.993 0.539 -1.444) 1.833 1.772 ( -1.182 -0.188 -1.514) 1.930 1.776 ( -0.261 0.058 0.760) 0.805 1.816 ( 0.486 -0.134 0.841) 0.981 1.835 ( -1.084 -0.065 -1.088) 1.537 1.846 ( 0.804 0.810 2.326) 2.591 1.877 ( -1.548 -2.025 1.886) 3.171 1.912 ( -0.004 0.143 0.310) 0.341 1.921 ( 0.562 -2.595 -0.027) 2.656 1.927 ( -0.517 -0.747 1.868) 2.077 1.944 ( -2.553 -1.119 1.146) 3.014 1.962 ( -2.353 -0.949 -0.268) 2.552 1.972 ( 1.281 1.450 -2.085) 2.844 2.010 ( 1.061 0.181 -0.416) 1.154 2.080 ( -2.592 -2.121 -0.732) 3.428 2.124 ( -1.838 -1.999 -1.211) 2.973 2.187 ( -3.483 -2.750 -0.414) 4.457 2.198 ( -4.148 -2.677 -1.090) 5.056 2.235 ( -3.106 -3.276 1.281) 4.693 2.250 ( -1.509 -1.806 0.301) 2.373 2.264 ( -1.322 -2.547 -0.212) 2.877 2.269 ( -3.331 -3.478 1.298) 4.988 2.285 ( -3.177 -3.203 -0.282) 4.520 2.320 ( -3.187 -2.206 0.317) 3.889 2.343 ( -0.523 -1.307 0.133) 1.414 2.363 ( -1.595 -0.157 1.151) 1.973 2.384 ( 0.020 -2.581 -1.119) 2.813 2.431 ( 0.507 1.282 -0.063) 1.380 2.454 ( 1.773 -0.966 0.311) 2.043 2.481 ( -2.497 0.672 -1.245) 2.870 2.491 ( 0.821 -1.060 -0.999) 1.672 2.510 ( 0.914 0.265 -0.115) 0.958 2.563 ( -2.436 0.208 0.560) 2.508 2.609 ( 1.631 2.514 -0.847) 3.114 2.620 ( 0.195 0.483 -1.362) 1.458 2.649 ( 1.346 1.445 0.289) 1.996 2.664 ( 1.032 1.325 -0.258) 1.699 2.693 ( 1.008 0.121 0.170) 1.029 2.784 ( -1.102 -0.138 2.986) 3.186 2.794 ( -0.107 0.486 -2.466) 2.516 2.839 ( 3.409 -1.908 2.745) 4.774 2.868 ( 3.979 1.392 -0.044) 4.216 2.899 ( 3.794 0.133 -2.580) 4.590 2.996 ( 0.248 2.846 -0.901) 2.996 3.087 ( 3.628 1.102 -6.901) 7.874 3.118 ( 4.324 -0.751 6.268) 7.652 3.169 ( -0.668 3.088 -0.262) 3.170 3.228 ( 2.481 1.878 0.764) 3.205 3.581 ( -1.771 1.169 -1.441) 2.565 3.649 ( 0.791 -0.807 -0.119) 1.136 3.743 ( -1.821 -0.014 1.049) 2.102 3.796 ( 0.036 -2.560 1.586) 3.012 ======================= Grid point 57 (25/40) ======================= q-point: ( 0.33 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 10.986 -0.567 -3.178) 11.450 0.551 ( 7.187 -0.661 4.137) 8.319 0.591 ( 9.241 0.692 -6.856) 11.527 0.655 ( 3.053 2.201 7.608) 8.488 0.739 ( -0.128 4.036 -0.371) 4.055 0.779 ( 0.237 0.743 -0.974) 1.248 0.839 ( -0.665 0.991 1.495) 1.913 0.883 ( -2.093 0.737 1.236) 2.540 0.897 ( -0.531 -2.042 0.982) 2.327 0.931 ( -1.109 0.118 -0.338) 1.166 0.949 ( 0.564 -0.007 -1.847) 1.931 0.953 ( -3.304 -2.476 1.289) 4.325 0.975 ( -1.995 -1.241 -1.433) 2.752 1.005 ( -1.025 -0.713 -0.456) 1.329 1.015 ( -0.906 -0.666 1.334) 1.745 1.025 ( 1.186 1.681 -1.668) 2.648 1.043 ( -0.041 0.974 -2.533) 2.714 1.060 ( 0.970 -1.492 -0.295) 1.804 1.072 ( -0.240 1.043 0.242) 1.097 1.089 ( 0.143 -0.830 0.460) 0.960 1.096 ( -0.669 0.536 -1.104) 1.398 1.105 ( -0.387 -2.206 -1.596) 2.750 1.160 ( 0.142 -1.586 -0.281) 1.617 1.167 ( 5.561 1.657 -4.383) 7.272 1.184 ( -0.445 1.208 0.417) 1.353 1.215 ( 2.696 -1.196 1.135) 3.160 1.216 ( -0.064 -0.521 0.148) 0.546 1.242 ( -2.760 0.484 -1.354) 3.112 1.267 ( 1.925 0.449 0.584) 2.061 1.292 ( -0.581 -2.722 -1.908) 3.374 1.300 ( -1.059 0.386 -0.408) 1.199 1.309 ( -0.872 0.016 0.925) 1.271 1.326 ( -0.104 -0.728 0.040) 0.737 1.356 ( -0.978 0.522 0.630) 1.276 1.362 ( -0.140 -2.778 -1.745) 3.284 1.387 ( -1.222 -0.411 1.183) 1.750 1.401 ( -0.559 0.349 1.197) 1.366 1.420 ( -0.430 -0.054 -0.731) 0.850 1.440 ( -0.441 -1.361 0.861) 1.670 1.456 ( -0.044 1.295 1.420) 1.922 1.477 ( -0.276 -0.663 0.436) 0.840 1.499 ( 0.992 1.216 0.708) 1.721 1.508 ( -0.926 0.487 0.959) 1.419 1.513 ( 0.252 -0.026 1.962) 1.979 1.549 ( -0.470 -0.156 0.572) 0.756 1.560 ( -0.752 0.628 0.525) 1.111 1.566 ( -1.959 1.186 1.806) 2.916 1.582 ( -0.718 0.136 0.690) 1.005 1.585 ( 0.242 1.762 0.755) 1.932 1.618 ( -1.902 0.710 -0.405) 2.070 1.623 ( 0.444 0.274 -0.580) 0.780 1.658 ( 1.137 0.440 -0.311) 1.258 1.669 ( -0.221 0.603 -2.970) 3.039 1.703 ( 1.020 -0.375 0.011) 1.087 1.713 ( 0.645 -0.847 -0.303) 1.107 1.732 ( 0.117 0.030 0.719) 0.729 1.745 ( 0.583 -1.050 -1.566) 1.973 1.771 ( -0.828 0.849 -0.624) 1.339 1.786 ( 0.779 0.423 0.797) 1.192 1.797 ( 1.611 1.116 -1.099) 2.247 1.832 ( -0.067 0.270 -0.413) 0.498 1.848 ( -1.189 -1.288 -1.616) 2.384 1.856 ( -1.119 -1.123 2.732) 3.158 1.895 ( 0.478 -2.527 1.931) 3.216 1.918 ( -0.676 0.028 0.167) 0.697 1.927 ( -0.342 0.441 -0.568) 0.796 1.955 ( 1.498 -0.125 0.321) 1.537 1.962 ( -0.303 0.498 1.809) 1.900 1.993 ( -0.835 0.306 -1.558) 1.794 2.039 ( 0.661 -2.177 0.541) 2.339 2.042 ( 1.253 0.032 0.614) 1.396 2.075 ( -2.219 -2.236 -0.357) 3.170 2.114 ( -2.483 -1.415 1.582) 3.267 2.151 ( -0.936 -0.729 0.064) 1.188 2.169 ( -2.067 -0.394 -0.835) 2.264 2.195 ( -3.192 -4.090 -0.135) 5.190 2.213 ( -3.023 -0.638 -1.036) 3.259 2.228 ( -1.678 -1.186 1.023) 2.295 2.242 ( -2.762 -2.539 1.183) 3.934 2.280 ( -1.352 0.101 0.068) 1.357 2.333 ( -1.512 0.242 1.078) 1.872 2.341 ( -2.281 -0.094 0.003) 2.283 2.357 ( 0.128 -0.628 -1.013) 1.198 2.434 ( 0.166 -0.156 -0.838) 0.868 2.458 ( 0.751 -0.714 -0.553) 1.175 2.464 ( -2.850 2.194 0.314) 3.610 2.493 ( 0.998 -1.400 0.366) 1.758 2.504 ( -0.016 -0.793 -0.661) 1.033 2.542 ( 0.489 -0.338 1.616) 1.722 2.592 ( -1.644 0.723 -0.733) 1.940 2.617 ( -0.472 1.412 0.022) 1.489 2.636 ( -1.003 0.329 -0.893) 1.383 2.714 ( 1.947 0.674 -0.036) 2.061 2.721 ( 1.657 0.483 -0.149) 1.732 2.763 ( -0.836 0.784 -1.801) 2.135 2.796 ( 0.193 2.118 1.077) 2.384 2.892 ( 0.670 -1.525 0.300) 1.693 2.931 ( 3.197 -1.290 0.664) 3.511 2.984 ( 3.812 1.111 -2.455) 4.668 2.997 ( 2.222 1.301 -2.262) 3.427 3.082 ( 0.664 1.311 -3.315) 3.627 3.154 ( -0.715 3.760 -0.657) 3.884 3.250 ( 1.826 -1.794 7.581) 8.001 3.308 ( 3.733 -0.712 5.469) 6.660 3.533 ( -1.354 0.550 -2.352) 2.769 3.653 ( -0.235 -1.819 0.803) 2.002 3.725 ( -0.635 0.300 -0.949) 1.181 3.779 ( -1.187 -5.064 -2.408) 5.732 ======================= Grid point 58 (26/40) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -4.566 1.700 0.752) 4.930 0.642 ( 4.629 0.889 -2.074) 5.150 0.669 ( -7.737 -1.917 2.024) 8.224 0.725 ( 7.607 -0.766 -3.165) 8.275 0.782 ( 2.347 0.194 1.637) 2.869 0.802 ( 3.355 0.860 3.214) 4.725 0.813 ( -2.750 0.446 -0.840) 2.910 0.851 ( -0.482 -0.288 -0.650) 0.859 0.862 ( -1.194 -1.240 2.227) 2.814 0.899 ( -0.376 -0.254 -0.452) 0.640 0.919 ( 0.571 -0.429 1.643) 1.792 0.940 ( -2.378 -1.220 1.550) 3.090 0.971 ( 1.430 -0.476 -1.474) 2.108 0.978 ( -0.458 -0.790 -1.988) 2.188 1.008 ( -0.120 0.520 -0.654) 0.844 1.022 ( -1.856 1.042 0.166) 2.135 1.028 ( -0.921 -0.479 -1.515) 1.837 1.034 ( 1.443 1.021 -0.882) 1.976 1.049 ( 0.488 -0.336 -0.732) 0.942 1.069 ( 0.179 0.252 -1.638) 1.667 1.122 ( 1.703 -1.955 0.327) 2.613 1.127 ( -0.117 -3.039 0.588) 3.098 1.143 ( -0.316 -1.004 -1.207) 1.602 1.156 ( 0.195 -0.393 -1.708) 1.764 1.207 ( 1.842 -0.877 0.697) 2.156 1.230 ( -1.755 0.009 0.224) 1.769 1.236 ( -0.566 0.461 -0.799) 1.082 1.251 ( 1.700 0.417 -1.453) 2.275 1.272 ( -0.850 0.131 0.329) 0.921 1.288 ( -2.529 -0.011 1.122) 2.766 1.297 ( 2.665 0.096 -0.526) 2.718 1.314 ( -0.861 -0.993 -1.195) 1.777 1.329 ( 2.051 -0.692 0.046) 2.165 1.349 ( -1.838 -0.532 -1.473) 2.415 1.368 ( 2.561 -0.749 0.858) 2.803 1.386 ( -2.769 -1.015 1.473) 3.297 1.402 ( -1.015 -0.724 -0.202) 1.263 1.416 ( 3.521 -0.502 -0.709) 3.627 1.447 ( -1.750 -0.673 1.179) 2.215 1.450 ( 0.822 -1.333 0.625) 1.686 1.481 ( 0.479 -0.448 0.475) 0.810 1.488 ( -0.931 2.427 -0.418) 2.632 1.503 ( -1.807 -0.381 0.435) 1.897 1.512 ( 0.989 0.023 -0.218) 1.013 1.527 ( -0.434 1.146 0.740) 1.432 1.530 ( 0.724 0.732 0.936) 1.391 1.556 ( -0.247 -0.513 1.295) 1.415 1.579 ( -0.223 0.561 0.328) 0.687 1.594 ( 0.298 0.509 -0.015) 0.590 1.612 ( 0.469 0.904 -0.967) 1.404 1.643 ( 0.541 -0.056 1.939) 2.014 1.663 ( 1.341 0.115 0.647) 1.494 1.688 ( -0.259 0.200 0.459) 0.564 1.698 ( -1.426 -0.193 -1.498) 2.077 1.714 ( -0.179 -0.527 -1.582) 1.677 1.734 ( -0.706 -0.763 0.392) 1.111 1.748 ( 0.714 -0.386 -0.176) 0.831 1.755 ( 1.229 -0.016 1.160) 1.691 1.778 ( -0.363 1.693 -1.517) 2.302 1.803 ( -1.913 -0.720 -2.205) 3.006 1.825 ( -2.674 1.045 2.196) 3.615 1.849 ( 1.261 -0.487 1.663) 2.143 1.871 ( 1.798 0.197 -1.459) 2.324 1.882 ( -0.956 -0.616 0.216) 1.157 1.906 ( -1.369 1.270 -0.950) 2.095 1.919 ( -0.073 0.841 -0.877) 1.217 1.946 ( -0.106 0.062 0.414) 0.432 1.970 ( 0.037 1.608 -1.243) 2.033 2.002 ( 2.691 -2.636 1.470) 4.044 2.023 ( -1.491 -2.223 -0.652) 2.755 2.078 ( -2.429 0.378 2.535) 3.531 2.088 ( 1.552 -2.369 1.538) 3.223 2.097 ( 1.839 -1.651 0.204) 2.480 2.127 ( -1.478 -0.916 0.212) 1.752 2.144 ( -0.144 -0.921 -0.137) 0.942 2.158 ( 0.428 -0.962 -0.495) 1.163 2.190 ( -0.674 0.422 0.792) 1.122 2.203 ( 0.018 -1.199 0.001) 1.199 2.251 ( 2.359 0.300 0.709) 2.482 2.262 ( -0.305 -0.240 -0.109) 0.403 2.293 ( -1.086 -0.371 1.380) 1.794 2.315 ( -1.015 -0.518 -0.813) 1.400 2.384 ( -2.277 1.424 -0.650) 2.763 2.393 ( 3.487 1.218 -1.171) 3.875 2.453 ( 0.565 -1.552 0.515) 1.730 2.466 ( -0.335 -2.442 -0.671) 2.554 2.502 ( -1.499 0.966 0.307) 1.810 2.519 ( 1.537 0.506 -0.791) 1.801 2.556 ( 0.561 0.280 1.667) 1.781 2.567 ( -0.864 -0.355 2.196) 2.386 2.601 ( -0.488 -0.781 -1.914) 2.124 2.622 ( 1.126 -0.614 -1.754) 2.173 2.730 ( -0.105 0.771 0.144) 0.791 2.739 ( -0.331 0.080 -0.534) 0.634 2.760 ( 0.658 0.851 0.968) 1.447 2.783 ( -0.705 1.739 -1.256) 2.258 2.915 ( 0.508 -0.041 2.275) 2.332 2.960 ( -0.566 -1.079 -0.007) 1.218 2.988 ( -0.058 -1.552 -3.514) 3.842 3.003 ( 0.469 2.152 -3.770) 4.367 3.095 ( 1.322 4.011 1.429) 4.459 3.124 ( -1.311 3.649 -1.419) 4.129 3.305 ( -1.912 -2.012 7.511) 8.007 3.437 ( 5.025 -3.784 0.932) 6.359 3.501 ( -1.418 0.377 3.243) 3.560 3.661 ( 0.692 -1.523 -2.907) 3.354 3.681 ( -2.196 -2.467 -0.298) 3.316 3.740 ( -0.214 -2.874 -3.105) 4.236 ======================= Grid point 59 (27/40) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -10.510 2.874 -0.607) 10.913 0.474 ( -12.196 -0.966 3.594) 12.751 0.605 ( -5.447 -1.636 -0.544) 5.714 0.745 ( -1.487 3.550 -1.159) 4.019 0.772 ( -0.309 1.494 -0.548) 1.621 0.798 ( -0.200 -0.201 -3.620) 3.631 0.847 ( -2.207 1.307 1.895) 3.189 0.873 ( 0.100 0.060 1.364) 1.369 0.888 ( 0.046 0.063 1.194) 1.197 0.926 ( 1.594 -0.840 1.229) 2.181 0.931 ( -5.026 3.856 1.422) 6.492 0.960 ( 2.788 -0.661 -2.342) 3.700 0.970 ( 1.277 -0.532 0.083) 1.386 0.980 ( 1.207 0.746 -1.257) 1.896 0.997 ( 0.559 0.101 0.863) 1.033 1.011 ( 2.574 0.033 0.746) 2.680 1.020 ( 0.895 -1.111 0.153) 1.435 1.045 ( 0.353 -0.654 -0.248) 0.784 1.073 ( 0.130 -1.172 0.433) 1.256 1.086 ( 0.698 -1.988 -0.575) 2.184 1.095 ( -0.096 -1.411 -0.453) 1.485 1.125 ( -1.775 0.848 -3.647) 4.143 1.148 ( -0.269 1.047 -1.345) 1.726 1.169 ( 1.464 -1.430 -0.054) 2.047 1.177 ( 1.073 1.882 0.953) 2.367 1.213 ( 0.231 -0.725 -0.130) 0.772 1.232 ( 2.769 0.140 -0.490) 2.816 1.255 ( 1.939 -0.895 -1.210) 2.455 1.274 ( 0.182 0.984 -0.877) 1.331 1.280 ( -2.157 -2.232 0.704) 3.183 1.298 ( 0.380 0.246 -1.291) 1.368 1.314 ( 0.665 -2.496 1.216) 2.855 1.326 ( -0.007 -1.381 -0.637) 1.521 1.353 ( 0.923 -0.848 -0.510) 1.353 1.369 ( 1.475 -1.044 -0.957) 2.045 1.398 ( 1.431 0.095 0.698) 1.595 1.415 ( -0.539 0.217 1.163) 1.300 1.424 ( 0.228 -0.450 -0.592) 0.778 1.445 ( -1.459 0.528 -0.739) 1.719 1.465 ( 0.468 1.031 0.852) 1.417 1.480 ( -0.495 -1.053 0.072) 1.166 1.492 ( 0.241 -0.422 -0.093) 0.495 1.509 ( -0.179 0.634 1.437) 1.581 1.533 ( 0.454 0.049 1.140) 1.228 1.549 ( 0.004 -0.119 -0.011) 0.120 1.558 ( 2.134 0.949 0.717) 2.443 1.571 ( 0.055 0.760 0.586) 0.961 1.587 ( 0.773 0.525 1.222) 1.539 1.594 ( 0.311 0.472 0.269) 0.626 1.620 ( 1.336 0.091 -0.712) 1.517 1.635 ( -1.772 1.186 1.027) 2.367 1.644 ( -0.088 -0.112 -2.530) 2.534 1.651 ( -2.503 0.244 0.080) 2.516 1.695 ( -1.868 0.212 -1.382) 2.334 1.717 ( -0.746 -2.330 0.634) 2.527 1.723 ( -0.689 1.209 0.901) 1.658 1.748 ( 0.697 -0.326 -0.585) 0.967 1.755 ( 0.580 1.195 0.893) 1.601 1.762 ( -3.954 0.773 1.374) 4.257 1.786 ( 0.126 0.706 0.445) 0.843 1.818 ( 1.928 -0.985 0.356) 2.194 1.848 ( -0.661 0.092 -2.312) 2.406 1.872 ( 0.368 -1.458 2.344) 2.785 1.895 ( 0.160 -0.061 0.231) 0.287 1.904 ( 2.083 0.533 2.151) 3.042 1.933 ( 1.682 1.584 0.358) 2.338 1.944 ( -0.636 -0.763 -0.639) 1.181 1.955 ( 0.234 0.174 0.894) 0.940 1.999 ( -0.590 -2.832 -1.245) 3.149 2.041 ( -0.699 -1.446 0.095) 1.609 2.055 ( -0.831 0.493 0.556) 1.114 2.098 ( 1.180 -2.826 -1.562) 3.438 2.142 ( 3.065 -0.107 0.778) 3.165 2.153 ( 1.543 -1.629 -0.616) 2.327 2.157 ( 1.262 -0.948 -0.331) 1.613 2.194 ( 3.184 -4.365 0.180) 5.406 2.205 ( 3.248 0.051 0.805) 3.347 2.228 ( 0.788 -0.297 -0.662) 1.071 2.254 ( 1.715 -2.037 -0.123) 2.665 2.296 ( 1.427 -0.418 -0.918) 1.748 2.311 ( 0.557 -0.130 1.884) 1.969 2.326 ( 1.689 -1.130 1.520) 2.538 2.371 ( 1.644 0.993 -1.270) 2.303 2.430 ( 0.099 -1.593 -0.520) 1.679 2.454 ( -0.640 1.410 -0.576) 1.652 2.482 ( 1.154 -0.368 0.525) 1.320 2.485 ( 2.892 0.117 -0.020) 2.894 2.518 ( -1.069 -1.175 -1.231) 2.010 2.572 ( 0.345 -0.866 0.262) 0.968 2.576 ( 0.076 -0.605 -1.179) 1.327 2.612 ( 1.853 1.501 1.411) 2.771 2.638 ( 1.572 0.133 -1.768) 2.370 2.708 ( -3.040 0.532 0.207) 3.093 2.719 ( -1.777 0.514 0.565) 1.934 2.728 ( -0.699 1.233 0.243) 1.438 2.807 ( 0.997 0.995 -0.005) 1.409 2.906 ( -3.541 0.685 -0.701) 3.675 2.933 ( -1.464 0.142 2.058) 2.529 2.950 ( -2.153 -2.477 -1.328) 3.540 2.978 ( -0.283 2.211 -1.542) 2.710 3.067 ( -3.044 2.279 -0.678) 3.862 3.142 ( 1.801 5.208 0.685) 5.553 3.303 ( -3.884 -2.706 4.931) 6.835 3.434 ( 0.728 -0.161 -9.173) 9.203 3.582 ( 0.841 -2.031 7.214) 7.541 3.593 ( -0.171 -2.474 -4.315) 4.977 3.698 ( 0.076 -1.788 3.495) 3.926 3.719 ( 0.206 -1.070 -1.202) 1.623 ======================= Grid point 60 (28/40) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( -5.286 5.929 3.235) 8.577 0.329 ( -7.525 5.189 7.413) 11.769 0.512 ( -1.543 2.835 -4.143) 5.252 0.645 ( -5.403 5.375 -4.491) 8.846 0.708 ( -14.874 12.101 8.888) 21.134 0.764 ( -0.218 0.440 0.161) 0.517 0.805 ( 1.314 0.758 0.274) 1.541 0.841 ( 1.105 0.778 -1.726) 2.193 0.883 ( -0.356 -0.802 -0.248) 0.912 0.915 ( 1.252 0.307 0.506) 1.384 0.933 ( -0.759 2.280 -0.982) 2.596 0.958 ( 0.275 -0.110 -0.110) 0.315 0.983 ( 0.701 -2.578 0.598) 2.737 1.002 ( 0.410 -0.792 -0.106) 0.898 1.018 ( 1.556 -1.933 -1.662) 2.986 1.046 ( 0.717 -1.647 0.409) 1.842 1.056 ( -0.901 -2.027 0.165) 2.224 1.062 ( 1.076 0.179 -0.214) 1.111 1.087 ( 2.002 -0.801 -0.369) 2.188 1.091 ( 0.236 -1.216 -1.167) 1.702 1.118 ( 0.284 0.276 -0.301) 0.497 1.127 ( 1.893 -0.264 0.004) 1.911 1.146 ( 1.381 1.494 -2.596) 3.298 1.181 ( 0.286 -1.897 -0.931) 2.132 1.188 ( -0.702 1.530 -1.692) 2.387 1.203 ( -0.086 -0.538 -0.902) 1.054 1.221 ( -0.445 0.531 -1.733) 1.866 1.251 ( -0.302 -1.862 -0.139) 1.891 1.280 ( -0.878 0.269 -2.198) 2.382 1.309 ( 3.347 -2.415 0.615) 4.172 1.322 ( 0.607 0.461 0.557) 0.944 1.326 ( 0.160 -1.475 1.180) 1.896 1.348 ( 2.816 -0.530 1.121) 3.077 1.363 ( 1.485 0.366 -0.764) 1.709 1.385 ( 1.041 0.285 -0.294) 1.119 1.400 ( -0.469 1.180 0.640) 1.422 1.414 ( 0.086 0.735 -0.831) 1.113 1.440 ( 1.829 1.112 -0.741) 2.265 1.443 ( -0.196 -1.480 -0.134) 1.499 1.463 ( -1.089 1.479 -1.391) 2.304 1.472 ( 0.188 -0.230 1.221) 1.256 1.486 ( -0.381 2.269 1.579) 2.790 1.519 ( -1.307 0.258 -1.099) 1.727 1.530 ( 0.366 1.448 1.924) 2.436 1.545 ( -0.968 0.275 -0.288) 1.046 1.555 ( -2.159 0.797 -0.243) 2.314 1.565 ( 0.056 1.095 0.127) 1.104 1.581 ( -0.063 1.334 -1.857) 2.287 1.600 ( -0.877 0.983 1.063) 1.692 1.614 ( -0.657 0.971 3.040) 3.258 1.622 ( -0.374 -0.090 0.675) 0.777 1.638 ( 1.443 0.504 0.211) 1.544 1.669 ( -1.286 0.031 0.473) 1.370 1.682 ( -0.357 0.844 0.331) 0.975 1.697 ( -0.249 0.648 1.575) 1.721 1.713 ( -2.766 0.092 1.886) 3.349 1.719 ( 1.820 0.253 -1.477) 2.358 1.759 ( -0.955 1.205 0.122) 1.542 1.775 ( 0.876 -0.003 1.742) 1.949 1.783 ( 0.147 0.853 0.705) 1.116 1.829 ( 0.631 -1.104 0.745) 1.474 1.861 ( 2.139 -1.753 0.028) 2.766 1.897 ( -1.060 -1.202 0.286) 1.628 1.903 ( 0.456 -1.230 2.179) 2.543 1.922 ( 0.635 -1.713 -0.638) 1.935 1.934 ( -0.541 0.097 -0.796) 0.968 1.952 ( -0.780 0.769 -0.214) 1.116 1.977 ( -0.725 -5.151 -0.109) 5.203 2.008 ( 2.027 -1.949 -2.894) 4.035 2.026 ( -0.659 0.813 -0.929) 1.400 2.065 ( 2.177 -1.428 -1.221) 2.876 2.127 ( 4.085 -2.551 2.173) 5.284 2.157 ( 1.484 -1.484 -1.249) 2.442 2.197 ( 3.108 -1.199 0.109) 3.333 2.225 ( 3.711 -2.669 0.545) 4.603 2.243 ( 3.071 -2.127 0.025) 3.736 2.273 ( 2.224 -2.009 -0.190) 3.003 2.281 ( 2.609 -4.101 -0.044) 4.861 2.292 ( 0.689 -3.539 0.657) 3.665 2.317 ( 0.348 -1.245 0.972) 1.617 2.344 ( 1.351 -2.894 1.066) 3.367 2.350 ( 1.993 0.143 -0.246) 2.013 2.396 ( 1.751 -0.695 -1.226) 2.248 2.426 ( -0.603 -0.941 -0.386) 1.182 2.453 ( 0.523 -0.888 0.795) 1.301 2.487 ( 0.334 0.837 -0.736) 1.163 2.490 ( -0.976 0.250 -0.949) 1.384 2.528 ( -0.702 -1.344 -2.411) 2.848 2.569 ( 2.539 1.222 -0.216) 2.827 2.583 ( -0.579 0.177 0.825) 1.023 2.614 ( -2.693 1.631 -0.780) 3.243 2.648 ( -0.639 1.426 0.521) 1.647 2.667 ( -1.807 0.024 -0.329) 1.837 2.689 ( -0.227 0.885 1.143) 1.464 2.737 ( 0.682 2.181 2.279) 3.227 2.821 ( 1.533 0.325 -0.704) 1.718 2.835 ( -4.418 0.826 2.183) 4.996 2.864 ( -5.110 0.279 0.094) 5.119 2.899 ( -1.240 -1.710 -1.995) 2.905 2.986 ( 1.510 3.348 -0.171) 3.677 3.006 ( -3.573 0.363 1.224) 3.794 3.169 ( 0.236 2.899 -0.094) 2.910 3.224 ( -5.238 -0.070 -2.048) 5.625 3.338 ( -2.167 2.678 -10.579) 11.126 3.565 ( 0.985 -1.092 -0.583) 1.582 3.646 ( 0.620 0.978 0.577) 1.294 3.726 ( 0.572 1.481 2.101) 2.633 3.751 ( 0.393 -6.010 6.515) 8.872 ======================= Grid point 61 (29/40) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 0.351 7.891 5.787) 9.792 0.564 ( 3.677 10.284 2.908) 11.302 0.614 ( 0.847 5.739 -8.088) 9.953 0.640 ( -2.944 7.228 -4.472) 8.996 0.740 ( -2.877 0.111 4.162) 5.060 0.785 ( 0.648 1.117 0.605) 1.426 0.825 ( -0.519 0.401 1.477) 1.616 0.876 ( 1.662 0.110 -0.303) 1.693 0.890 ( -0.330 -2.725 0.837) 2.870 0.913 ( 0.798 5.900 -0.367) 5.965 0.938 ( 0.791 -1.927 0.958) 2.292 0.953 ( -1.475 -0.379 0.314) 1.555 0.965 ( 0.568 -1.492 -0.571) 1.696 0.986 ( -0.344 -1.873 -0.226) 1.918 1.004 ( -0.759 1.083 -0.471) 1.404 1.013 ( 0.098 -1.290 -0.400) 1.354 1.028 ( 1.125 -0.441 -0.122) 1.215 1.054 ( 0.625 1.104 -0.850) 1.527 1.083 ( -0.376 1.023 -0.333) 1.139 1.101 ( 0.861 -0.687 -0.857) 1.396 1.128 ( -1.414 0.266 0.533) 1.534 1.137 ( 0.700 0.147 1.755) 1.896 1.154 ( 1.218 1.130 -1.858) 2.492 1.160 ( -0.785 0.757 0.092) 1.094 1.174 ( 0.330 0.232 -1.665) 1.713 1.199 ( 0.203 0.131 -3.212) 3.221 1.241 ( 1.708 -0.529 0.671) 1.910 1.262 ( -2.065 -0.282 -0.965) 2.297 1.279 ( -0.583 0.139 -0.544) 0.809 1.289 ( 1.630 -0.033 -0.215) 1.645 1.316 ( 0.118 -1.537 0.063) 1.543 1.335 ( -0.239 -1.231 -0.549) 1.369 1.355 ( 1.152 -1.470 2.033) 2.761 1.374 ( 0.283 -1.727 0.629) 1.860 1.392 ( 0.325 -0.523 0.127) 0.628 1.404 ( 0.032 0.047 -0.240) 0.247 1.418 ( 0.302 -0.492 -0.802) 0.988 1.422 ( -1.955 -0.378 -1.205) 2.327 1.466 ( -0.461 1.794 0.725) 1.989 1.480 ( -0.126 0.279 -0.826) 0.881 1.504 ( -1.396 0.560 0.041) 1.504 1.510 ( 0.025 0.922 -0.129) 0.931 1.517 ( -0.313 1.564 1.114) 1.945 1.537 ( 1.072 2.160 -1.042) 2.627 1.552 ( -0.031 -0.913 -0.384) 0.991 1.555 ( -0.230 0.774 -0.766) 1.113 1.572 ( 0.706 1.867 0.697) 2.114 1.589 ( 1.123 0.360 -0.549) 1.301 1.619 ( -1.586 0.418 0.326) 1.673 1.622 ( -0.207 0.749 0.793) 1.110 1.631 ( -0.206 -0.363 1.142) 1.216 1.654 ( -0.998 -0.422 0.890) 1.402 1.684 ( -1.019 1.209 0.708) 1.733 1.690 ( 1.333 1.121 1.288) 2.166 1.702 ( -0.910 1.343 1.478) 2.194 1.733 ( -0.460 -0.559 -0.206) 0.753 1.755 ( -0.945 -0.662 -1.188) 1.656 1.766 ( 1.282 -0.415 -1.634) 2.118 1.807 ( 1.729 1.176 1.600) 2.633 1.814 ( -0.278 0.767 2.226) 2.371 1.829 ( -0.079 -0.587 -0.323) 0.675 1.838 ( -2.002 0.596 -0.780) 2.230 1.852 ( 0.008 -0.248 1.244) 1.268 1.870 ( 0.915 -0.376 -2.594) 2.777 1.914 ( -0.774 -0.546 1.438) 1.722 1.916 ( 0.783 -0.802 0.095) 1.125 1.940 ( 0.584 0.515 2.726) 2.835 1.972 ( -0.050 -0.889 -0.339) 0.953 1.983 ( -0.297 1.037 -0.373) 1.141 2.016 ( -0.857 -0.116 -1.807) 2.003 2.082 ( -0.434 -0.055 0.126) 0.455 2.112 ( 0.694 -2.727 -2.099) 3.511 2.150 ( 1.338 -4.121 2.527) 5.016 2.169 ( -0.958 -4.056 0.155) 4.170 2.183 ( 0.541 -4.036 0.727) 4.136 2.194 ( -1.342 -4.006 0.277) 4.234 2.216 ( 1.314 -1.500 0.618) 2.088 2.242 ( -2.038 -1.073 -1.566) 2.785 2.267 ( 2.107 -1.954 0.756) 2.972 2.287 ( 0.262 -2.257 -0.687) 2.374 2.315 ( -1.135 -3.307 0.628) 3.552 2.334 ( -0.254 -3.056 -1.194) 3.291 2.417 ( -0.340 1.190 0.761) 1.453 2.431 ( 0.496 0.677 -0.172) 0.857 2.460 ( 1.748 0.853 -0.470) 2.001 2.478 ( -0.698 0.273 -0.045) 0.750 2.495 ( -0.154 1.760 -0.108) 1.770 2.514 ( 0.628 1.421 -1.130) 1.921 2.572 ( -2.102 -1.127 0.764) 2.505 2.592 ( 1.778 -2.054 -0.832) 2.841 2.617 ( -0.604 -0.030 0.311) 0.680 2.625 ( 0.629 0.041 -0.244) 0.676 2.649 ( 1.005 0.077 1.187) 1.557 2.679 ( -0.697 0.918 -1.437) 1.842 2.723 ( -2.197 -0.831 3.078) 3.872 2.780 ( 1.046 -2.029 -2.095) 3.098 2.853 ( -0.051 2.210 2.001) 2.982 2.887 ( 1.143 0.749 -0.811) 1.589 2.932 ( -0.880 2.128 1.279) 2.634 2.963 ( 0.910 0.501 0.211) 1.060 3.075 ( 0.401 2.224 1.611) 2.775 3.113 ( -0.064 0.382 -0.528) 0.655 3.240 ( -0.263 2.557 -3.788) 4.578 3.278 ( -0.964 1.095 -7.969) 8.102 3.602 ( 0.439 1.352 5.041) 5.238 3.681 ( -0.956 0.708 -1.145) 1.651 3.718 ( 0.794 -1.276 3.771) 4.060 3.768 ( -0.003 -0.434 -0.297) 0.526 ======================= Grid point 62 (30/40) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -2.422 9.424 -2.188) 9.973 0.524 ( -0.010 7.962 3.059) 8.530 0.592 ( 3.775 5.039 -7.565) 9.842 0.628 ( 1.071 6.754 5.403) 8.715 0.769 ( 2.032 -0.865 -0.170) 2.215 0.814 ( 1.455 -1.298 -0.138) 1.955 0.819 ( -0.531 1.747 1.004) 2.083 0.861 ( -0.092 -3.236 -1.190) 3.449 0.911 ( -1.849 -1.412 -0.632) 2.411 0.928 ( -0.038 -2.863 0.882) 2.996 0.943 ( 0.837 1.085 -0.925) 1.654 0.950 ( -0.064 -2.681 -0.038) 2.682 0.979 ( -0.264 1.221 0.638) 1.403 0.987 ( 0.162 -2.068 -0.007) 2.075 0.994 ( 0.725 0.889 0.320) 1.191 1.001 ( 0.335 -0.420 -1.030) 1.161 1.045 ( 0.017 0.640 0.414) 0.762 1.061 ( -0.657 0.067 0.526) 0.844 1.080 ( 0.680 1.097 -0.802) 1.519 1.094 ( -2.154 -0.055 1.096) 2.417 1.120 ( 0.140 0.267 0.118) 0.323 1.138 ( 0.712 0.295 -0.667) 1.019 1.143 ( -1.513 0.116 -1.452) 2.100 1.159 ( 0.321 -0.244 0.985) 1.065 1.187 ( -0.084 -0.291 -0.071) 0.311 1.190 ( 0.969 2.124 -1.080) 2.572 1.206 ( 0.240 0.354 -1.601) 1.657 1.248 ( -0.611 0.833 -0.822) 1.320 1.273 ( -0.208 0.114 -1.002) 1.029 1.292 ( -0.286 -1.850 0.092) 1.874 1.308 ( 0.034 0.157 -0.926) 0.940 1.338 ( -0.235 -0.588 -0.804) 1.023 1.349 ( -1.414 -0.064 0.406) 1.473 1.369 ( -1.794 -0.067 -0.487) 1.860 1.378 ( -0.842 -0.957 0.559) 1.391 1.386 ( -0.106 -0.924 0.091) 0.934 1.412 ( 0.420 -0.531 0.183) 0.701 1.444 ( -0.188 0.049 0.072) 0.207 1.445 ( -1.789 -0.067 0.265) 1.810 1.452 ( -1.183 0.803 0.780) 1.629 1.491 ( -1.142 1.258 0.477) 1.765 1.506 ( -1.523 1.821 -0.215) 2.383 1.515 ( 0.366 2.192 1.962) 2.965 1.548 ( -0.220 1.004 -0.782) 1.292 1.554 ( 0.217 -1.606 0.377) 1.664 1.560 ( 0.461 -0.208 1.271) 1.368 1.579 ( 0.954 -0.517 -0.303) 1.126 1.586 ( -1.848 -0.883 0.824) 2.208 1.610 ( -0.809 1.998 0.551) 2.225 1.631 ( 2.223 0.320 -0.065) 2.246 1.634 ( -1.926 0.674 -0.458) 2.091 1.668 ( 1.249 -0.513 0.397) 1.407 1.670 ( -3.251 1.041 1.540) 3.745 1.692 ( 1.924 1.175 0.883) 2.421 1.706 ( 0.535 0.663 0.855) 1.207 1.728 ( 0.939 0.309 0.760) 1.247 1.739 ( 0.076 -1.809 -0.291) 1.834 1.752 ( -0.309 -0.226 -2.216) 2.248 1.794 ( -0.986 2.157 0.576) 2.441 1.816 ( -0.919 -0.383 -0.051) 0.997 1.825 ( -0.904 -0.475 -1.313) 1.663 1.850 ( -0.774 0.297 1.536) 1.745 1.869 ( 0.519 0.403 -1.154) 1.328 1.879 ( 0.143 -0.696 -0.075) 0.715 1.889 ( 0.550 -0.749 -2.101) 2.297 1.914 ( -1.724 -1.944 1.197) 2.861 1.941 ( -0.815 -0.350 0.247) 0.921 1.965 ( 1.063 1.925 1.859) 2.880 1.992 ( -0.036 0.326 0.473) 0.576 2.006 ( 0.817 -0.703 0.993) 1.466 2.062 ( -1.818 -0.115 -0.228) 1.836 2.090 ( -1.559 -0.343 -0.624) 1.714 2.119 ( -1.918 -3.759 0.519) 4.252 2.139 ( -3.106 -3.046 -1.049) 4.475 2.172 ( -2.039 -3.312 1.068) 4.033 2.184 ( -1.353 -2.527 -0.530) 2.915 2.198 ( -1.014 -3.452 -0.923) 3.715 2.219 ( -1.513 -2.674 -0.400) 3.098 2.251 ( -0.277 -0.376 0.832) 0.954 2.294 ( 0.464 -2.666 0.473) 2.747 2.301 ( -0.125 0.382 0.131) 0.423 2.351 ( -0.311 -1.547 -0.122) 1.583 2.387 ( -2.431 1.744 0.046) 2.992 2.436 ( 1.193 -0.446 -0.304) 1.309 2.453 ( 0.462 -0.109 -1.545) 1.616 2.471 ( -0.962 -0.557 1.012) 1.503 2.497 ( -1.529 1.001 -0.972) 2.070 2.520 ( 0.681 1.183 -0.530) 1.464 2.553 ( -1.157 -1.174 1.179) 2.027 2.608 ( -0.428 -1.020 -0.490) 1.210 2.640 ( 2.167 -0.800 -0.431) 2.350 2.660 ( 1.276 -0.787 0.192) 1.512 2.681 ( 1.951 1.720 -1.596) 3.051 2.698 ( 1.971 1.029 1.340) 2.596 2.754 ( 2.554 -1.543 2.736) 4.048 2.794 ( 1.043 -1.387 -1.648) 2.393 2.844 ( -0.723 2.075 0.298) 2.217 2.897 ( 2.503 -0.205 -2.296) 3.403 2.936 ( 2.008 3.792 1.605) 4.581 3.045 ( 3.703 0.096 -0.408) 3.726 3.070 ( -0.041 0.611 -1.254) 1.395 3.122 ( 0.892 0.363 0.337) 1.020 3.218 ( -0.690 1.608 -1.189) 2.115 3.247 ( 1.376 0.065 1.505) 2.041 3.614 ( -2.531 2.189 -0.630) 3.405 3.650 ( -0.731 0.598 1.520) 1.789 3.728 ( -1.873 -1.293 0.605) 2.355 3.746 ( -1.240 -2.377 -0.870) 2.818 ======================= Grid point 63 (31/40) ======================= q-point: ( 0.33 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 5.870 5.260 -2.251) 8.197 0.588 ( 3.968 4.891 2.635) 6.827 0.649 ( 6.757 3.929 -4.546) 9.042 0.706 ( 0.844 2.749 4.757) 5.559 0.785 ( 0.908 0.220 -1.352) 1.643 0.812 ( 0.083 0.650 -1.271) 1.430 0.840 ( 0.166 -2.247 1.609) 2.769 0.859 ( -0.354 -2.177 -0.301) 2.226 0.876 ( -1.934 0.011 1.481) 2.436 0.893 ( -3.055 -2.552 0.459) 4.007 0.932 ( -2.303 -1.693 -0.678) 2.938 0.941 ( -1.156 -1.140 -0.855) 1.835 0.948 ( -2.088 -1.263 -0.840) 2.581 0.971 ( -0.354 -1.270 -0.496) 1.409 0.994 ( 0.282 -1.014 0.830) 1.340 1.013 ( -1.033 -1.594 -0.982) 2.138 1.030 ( 1.059 -0.331 -0.459) 1.201 1.049 ( 0.125 -0.235 -0.624) 0.679 1.060 ( -1.064 -0.327 -0.506) 1.222 1.067 ( -1.608 -1.274 0.789) 2.198 1.113 ( 0.135 1.038 -1.935) 2.200 1.124 ( -2.261 2.303 0.343) 3.245 1.133 ( 0.306 -0.001 1.153) 1.193 1.175 ( -1.106 -0.914 1.737) 2.253 1.197 ( 1.211 -0.201 0.585) 1.360 1.211 ( -0.213 -0.676 -0.101) 0.716 1.218 ( 1.808 -3.225 -1.350) 3.936 1.249 ( -0.616 -0.417 -1.671) 1.829 1.271 ( 0.860 0.934 -0.661) 1.432 1.276 ( 0.945 3.172 -0.861) 3.420 1.299 ( -1.253 -0.315 -0.210) 1.309 1.316 ( 0.229 1.997 -0.611) 2.101 1.326 ( -0.646 -0.511 -1.428) 1.648 1.335 ( 0.966 0.088 1.060) 1.437 1.367 ( -0.810 -0.406 0.580) 1.076 1.389 ( -2.524 2.461 -1.216) 3.729 1.407 ( -0.731 -0.877 0.938) 1.478 1.414 ( -1.365 0.398 -0.260) 1.445 1.424 ( -0.605 -0.279 1.468) 1.612 1.450 ( -0.296 -1.040 1.523) 1.868 1.472 ( 0.151 -0.296 0.396) 0.517 1.496 ( -2.353 -1.704 1.701) 3.366 1.503 ( -1.941 -0.550 0.242) 2.032 1.526 ( -0.477 0.324 0.209) 0.613 1.550 ( -1.057 -0.641 0.736) 1.439 1.571 ( -1.004 0.711 0.636) 1.385 1.576 ( -0.182 0.228 0.195) 0.350 1.586 ( 0.217 0.556 -0.359) 0.696 1.602 ( 0.179 -0.124 -0.109) 0.244 1.622 ( 0.072 -0.520 -0.594) 0.793 1.631 ( 0.390 0.305 -0.868) 0.999 1.668 ( -0.142 0.769 -0.387) 0.873 1.694 ( -0.758 -0.697 -1.167) 1.557 1.701 ( -1.140 2.271 -0.887) 2.691 1.711 ( 1.777 1.080 1.685) 2.677 1.731 ( 1.080 1.502 -1.701) 2.513 1.744 ( 0.668 -0.874 -0.566) 1.237 1.781 ( 0.573 -0.359 0.764) 1.020 1.793 ( 0.017 -1.001 1.666) 1.944 1.803 ( 1.079 1.673 0.244) 2.005 1.818 ( 0.542 -2.383 -0.653) 2.530 1.824 ( -0.518 -1.540 0.205) 1.638 1.842 ( -0.097 1.001 -0.884) 1.339 1.857 ( 0.235 0.571 -0.142) 0.634 1.907 ( 0.501 -0.772 -0.267) 0.958 1.929 ( 0.289 -0.392 0.260) 0.552 1.940 ( 0.634 -0.617 0.493) 1.012 1.967 ( -1.768 -0.853 0.659) 2.070 2.014 ( -1.954 0.657 -0.326) 2.087 2.025 ( -0.382 0.341 1.374) 1.466 2.036 ( -0.058 -0.842 0.579) 1.023 2.048 ( 0.424 -0.691 -0.200) 0.835 2.093 ( -1.568 -1.049 1.250) 2.264 2.106 ( -1.064 -3.148 -0.340) 3.341 2.123 ( -1.253 -2.175 0.056) 2.511 2.153 ( -1.659 -2.150 -0.854) 2.847 2.178 ( 0.736 0.552 1.152) 1.474 2.224 ( -0.019 -0.297 1.458) 1.488 2.246 ( -0.618 1.360 -0.013) 1.494 2.289 ( -0.706 0.589 -0.126) 0.928 2.317 ( 1.169 -1.880 -0.570) 2.286 2.333 ( -0.889 -0.675 -0.386) 1.181 2.360 ( -0.378 0.916 0.588) 1.152 2.412 ( -1.839 -0.966 -1.172) 2.385 2.442 ( -0.929 -0.957 -0.190) 1.347 2.476 ( -0.487 -0.747 0.481) 1.013 2.496 ( -1.308 0.853 -0.212) 1.576 2.508 ( 0.967 1.668 -0.425) 1.974 2.535 ( 0.367 -0.414 0.704) 0.895 2.588 ( -0.667 0.064 -0.906) 1.127 2.643 ( -1.087 -0.890 -0.923) 1.681 2.650 ( -2.202 0.953 0.274) 2.415 2.700 ( 1.133 -0.578 -0.204) 1.288 2.740 ( 1.452 1.199 0.342) 1.914 2.766 ( -1.658 -0.410 -1.491) 2.267 2.821 ( 1.793 -0.622 0.457) 1.952 2.871 ( 2.821 0.343 -0.265) 2.854 2.940 ( 2.879 -0.444 -2.179) 3.638 2.999 ( 0.210 2.922 1.899) 3.491 3.039 ( 2.620 2.273 -2.729) 4.413 3.092 ( 1.633 -0.165 -2.889) 3.323 3.182 ( 2.414 -3.749 5.101) 6.775 3.216 ( -1.261 1.552 2.867) 3.496 3.293 ( 0.773 -1.336 3.223) 3.573 3.547 ( -2.303 1.344 -1.697) 3.161 3.648 ( -1.207 0.808 1.990) 2.464 3.674 ( -1.580 -4.814 -4.045) 6.483 3.715 ( -1.379 -1.240 -0.461) 1.911 ======================= Grid point 64 (32/40) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.764 1.275 0.502) 1.569 0.657 ( -2.592 1.233 -0.991) 3.036 0.674 ( -1.803 2.334 2.117) 3.630 0.722 ( 2.312 -0.062 -1.605) 2.815 0.785 ( 0.872 0.292 0.973) 1.339 0.807 ( 1.021 -0.418 -1.121) 1.573 0.815 ( -0.652 0.503 2.245) 2.391 0.855 ( 0.735 0.278 -1.254) 1.480 0.882 ( 1.291 2.221 0.591) 2.637 0.889 ( -1.372 -2.061 0.761) 2.590 0.908 ( 1.695 -0.727 1.085) 2.140 0.914 ( -0.369 0.561 -0.811) 1.053 0.924 ( 1.289 -3.327 -1.910) 4.047 0.952 ( -0.683 -2.181 -2.106) 3.108 0.994 ( -0.980 -1.273 -0.061) 1.608 1.002 ( 0.641 -2.338 -1.152) 2.684 1.028 ( -0.970 -0.207 1.195) 1.553 1.042 ( 0.155 -0.012 -0.821) 0.835 1.051 ( -0.798 0.292 0.988) 1.303 1.071 ( 1.467 0.068 -0.696) 1.625 1.095 ( -2.652 0.626 1.746) 3.236 1.120 ( 2.342 1.137 -0.291) 2.620 1.137 ( 0.127 -0.444 0.016) 0.462 1.164 ( 1.649 0.063 -2.042) 2.626 1.183 ( 0.117 -0.921 0.850) 1.259 1.212 ( -0.378 -1.546 -1.436) 2.143 1.224 ( -2.273 -0.779 0.607) 2.479 1.236 ( 1.589 -1.007 -0.636) 1.986 1.270 ( -0.353 -1.665 0.152) 1.709 1.281 ( 0.408 -1.046 -0.472) 1.218 1.304 ( 1.148 -0.626 1.109) 1.714 1.319 ( -1.169 1.879 1.354) 2.594 1.330 ( -0.944 0.527 -1.157) 1.584 1.343 ( 1.410 1.533 -0.687) 2.193 1.366 ( -0.289 0.208 -0.509) 0.621 1.366 ( -2.012 -0.974 -0.985) 2.442 1.386 ( 0.097 -0.448 1.184) 1.270 1.402 ( -0.264 -0.481 -0.517) 0.754 1.439 ( 1.673 -0.633 1.004) 2.051 1.445 ( 0.123 0.426 1.061) 1.150 1.465 ( -1.079 -1.747 1.667) 2.645 1.481 ( 0.385 0.290 1.659) 1.728 1.510 ( 1.102 -0.683 -0.446) 1.371 1.518 ( -0.632 -0.745 0.454) 1.077 1.530 ( -1.520 0.874 -0.620) 1.860 1.536 ( -0.141 -0.367 -0.315) 0.504 1.560 ( -0.193 1.191 0.011) 1.207 1.585 ( 0.235 0.324 0.471) 0.619 1.601 ( 0.498 -0.159 -2.281) 2.340 1.614 ( -0.960 -0.717 -2.038) 2.364 1.655 ( 0.613 -0.410 0.436) 0.857 1.664 ( 1.296 -1.153 -1.120) 2.065 1.675 ( -0.878 -0.027 -0.069) 0.881 1.685 ( 0.482 -0.408 -0.791) 1.012 1.709 ( -0.502 1.184 0.343) 1.331 1.744 ( -0.474 1.843 -1.881) 2.676 1.761 ( 0.797 1.232 0.852) 1.696 1.776 ( -1.481 0.670 -0.072) 1.627 1.799 ( 1.520 -1.818 0.928) 2.545 1.805 ( -2.076 -2.263 1.163) 3.284 1.822 ( -1.855 2.527 0.537) 3.180 1.843 ( 2.687 1.180 -0.134) 2.937 1.863 ( 1.143 -0.231 1.107) 1.608 1.876 ( -1.128 0.884 0.065) 1.435 1.912 ( -0.018 -1.214 0.209) 1.232 1.928 ( 1.063 -0.070 -0.463) 1.162 1.935 ( 0.203 0.473 2.046) 2.110 1.984 ( -1.698 -0.817 -0.158) 1.891 1.988 ( 1.197 -0.152 -0.423) 1.278 1.998 ( 0.230 -0.069 -0.477) 0.534 2.032 ( -0.010 -2.754 0.579) 2.814 2.053 ( -1.541 -2.133 -0.305) 2.649 2.085 ( -1.784 -0.688 0.695) 2.034 2.093 ( 2.031 -1.941 -0.327) 2.828 2.114 ( -0.686 -1.202 1.578) 2.099 2.142 ( 0.921 -0.521 -0.946) 1.419 2.207 ( 0.109 1.788 2.107) 2.766 2.222 ( -0.813 1.407 0.637) 1.745 2.268 ( 1.425 1.060 0.404) 1.821 2.274 ( 0.538 1.636 -0.789) 1.894 2.296 ( -1.313 1.041 0.302) 1.702 2.313 ( -0.585 0.008 -1.395) 1.513 2.392 ( -1.452 -0.798 -0.064) 1.658 2.400 ( 2.763 -1.266 -0.421) 3.068 2.413 ( -0.106 -2.110 0.415) 2.153 2.422 ( -0.859 -1.491 -0.637) 1.835 2.508 ( 1.240 0.505 0.345) 1.383 2.530 ( -0.159 0.588 -0.918) 1.102 2.566 ( -0.746 0.361 1.886) 2.060 2.581 ( 1.039 1.558 0.740) 2.014 2.599 ( -1.330 0.529 -1.001) 1.746 2.612 ( 0.067 -0.366 -1.655) 1.696 2.725 ( 0.676 -0.995 0.707) 1.395 2.738 ( -0.282 -0.407 -0.328) 0.594 2.769 ( 1.416 0.276 0.309) 1.475 2.799 ( -1.871 -0.145 -2.843) 3.407 2.914 ( 0.960 -0.418 0.299) 1.089 2.949 ( 0.157 -1.500 -3.130) 3.474 2.997 ( -1.739 3.804 2.787) 5.026 3.055 ( 1.072 3.045 -2.893) 4.335 3.144 ( 3.508 0.606 2.343) 4.261 3.177 ( -3.548 1.233 -0.479) 3.787 3.255 ( -1.363 -2.644 5.985) 6.684 3.334 ( 3.193 -5.926 0.346) 6.740 3.515 ( -0.989 1.227 1.362) 2.082 3.609 ( -1.324 -3.791 -4.883) 6.322 3.651 ( 0.316 0.214 1.808) 1.848 3.695 ( 0.412 -1.741 -1.808) 2.543 ======================= Grid point 65 (33/40) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -7.067 5.972 -0.012) 9.252 0.567 ( -7.104 5.999 1.285) 9.387 0.632 ( -2.535 4.146 -0.161) 4.862 0.765 ( -0.694 -1.159 -0.951) 1.652 0.796 ( -1.182 -0.766 -0.640) 1.547 0.817 ( 2.185 1.652 -1.689) 3.218 0.852 ( 1.381 -3.013 0.330) 3.330 0.866 ( -2.308 0.192 -0.818) 2.456 0.878 ( 0.748 -2.570 0.986) 2.852 0.901 ( 0.867 -0.168 1.028) 1.355 0.918 ( 1.453 -1.017 0.440) 1.828 0.940 ( 2.197 -2.911 -1.721) 4.032 0.958 ( 2.031 0.117 -0.886) 2.219 0.959 ( 2.659 -1.555 -0.191) 3.086 0.985 ( 0.842 0.066 -1.192) 1.461 1.024 ( -1.335 -0.070 -0.235) 1.357 1.032 ( 1.524 0.198 -0.219) 1.552 1.046 ( 2.503 -0.483 0.264) 2.563 1.056 ( 1.062 1.202 0.660) 1.734 1.061 ( 0.620 -0.125 0.288) 0.695 1.086 ( 0.052 0.920 0.522) 1.059 1.145 ( 0.537 0.034 -1.228) 1.340 1.158 ( -1.903 -2.524 2.301) 3.910 1.169 ( 1.111 0.320 -1.487) 1.883 1.189 ( -2.344 -0.894 0.992) 2.698 1.213 ( -2.280 1.477 -0.613) 2.785 1.222 ( -0.275 0.047 -2.054) 2.073 1.233 ( 3.148 0.464 -0.574) 3.234 1.262 ( -1.317 -0.263 -0.084) 1.346 1.274 ( 0.400 -0.261 0.514) 0.702 1.284 ( -0.660 0.927 -0.898) 1.449 1.306 ( 2.543 -1.186 -0.022) 2.806 1.334 ( -0.265 1.781 -0.685) 1.927 1.343 ( 1.986 -0.062 1.196) 2.319 1.354 ( 1.095 -0.727 1.337) 1.875 1.388 ( 1.676 2.025 -0.596) 2.696 1.419 ( 2.272 -1.782 -1.048) 3.072 1.427 ( 0.482 0.490 -0.907) 1.138 1.453 ( -0.204 0.265 1.544) 1.580 1.456 ( -0.557 -0.925 0.035) 1.080 1.473 ( 2.241 -1.179 0.290) 2.549 1.489 ( -0.376 -0.031 -0.743) 0.833 1.511 ( -0.264 -0.529 1.399) 1.518 1.526 ( 1.198 -0.687 0.510) 1.472 1.535 ( -0.211 -0.068 2.078) 2.090 1.562 ( 1.305 -0.322 1.304) 1.873 1.578 ( 1.435 -0.225 -0.828) 1.672 1.586 ( 2.261 -0.991 0.494) 2.517 1.599 ( 0.459 0.122 -0.257) 0.540 1.608 ( 0.019 0.405 -0.131) 0.426 1.633 ( -1.125 -1.652 -0.678) 2.111 1.658 ( -0.751 0.308 -0.669) 1.052 1.674 ( 0.186 -0.113 0.001) 0.218 1.695 ( -0.698 2.072 0.237) 2.199 1.722 ( -1.383 2.811 0.750) 3.221 1.724 ( 1.609 -1.395 0.765) 2.263 1.749 ( -2.125 0.306 -0.780) 2.284 1.769 ( 0.247 0.521 -0.232) 0.622 1.785 ( -0.382 0.571 1.266) 1.441 1.810 ( 0.871 -0.841 0.787) 1.444 1.813 ( -1.123 0.122 -0.694) 1.326 1.824 ( -0.496 1.259 0.488) 1.438 1.856 ( -1.152 0.470 -1.479) 1.933 1.887 ( -1.485 -0.173 -2.419) 2.843 1.905 ( -0.140 -0.352 0.093) 0.390 1.929 ( -1.104 -0.547 0.112) 1.237 1.936 ( 0.332 -0.493 0.408) 0.721 1.957 ( -0.048 -0.222 1.764) 1.779 2.008 ( -1.820 1.266 1.251) 2.545 2.021 ( 1.890 -0.439 0.427) 1.987 2.039 ( 2.587 -1.486 -0.934) 3.126 2.066 ( -0.352 -1.066 0.935) 1.461 2.073 ( 1.758 -4.532 0.048) 4.861 2.102 ( 0.665 -1.653 1.480) 2.316 2.138 ( 0.726 -0.936 -0.788) 1.423 2.156 ( 2.222 -2.708 -1.270) 3.726 2.220 ( -0.192 0.977 -1.566) 1.856 2.229 ( 0.747 0.810 1.667) 1.998 2.240 ( -0.443 0.855 0.189) 0.981 2.283 ( -0.147 -0.434 0.251) 0.522 2.304 ( 0.101 -1.109 -0.031) 1.115 2.318 ( 0.383 0.332 0.764) 0.917 2.381 ( 2.059 -0.006 -0.283) 2.078 2.400 ( -0.211 -1.330 -0.885) 1.612 2.440 ( 1.530 -0.930 0.025) 1.790 2.482 ( 2.810 -1.195 0.148) 3.057 2.501 ( -1.788 2.274 0.121) 2.895 2.515 ( 0.355 0.488 -1.124) 1.276 2.549 ( 0.237 -1.646 -0.812) 1.851 2.570 ( 0.242 1.148 0.105) 1.177 2.618 ( 0.369 -1.350 0.997) 1.719 2.647 ( 1.909 -0.260 0.456) 1.980 2.711 ( -2.198 0.180 -1.259) 2.540 2.737 ( -0.231 1.820 0.670) 1.953 2.747 ( 0.430 0.438 -0.039) 0.615 2.814 ( 1.007 -0.583 0.533) 1.280 2.903 ( -1.822 -1.012 -3.226) 3.841 2.906 ( -2.354 -0.912 0.612) 2.597 2.973 ( -3.247 2.684 3.012) 5.179 3.044 ( 0.089 3.607 -1.808) 4.036 3.083 ( -4.884 -0.380 -0.735) 4.953 3.221 ( -1.901 0.629 -0.253) 2.018 3.241 ( 1.699 -0.737 2.860) 3.407 3.403 ( 4.194 -3.757 -5.953) 8.194 3.530 ( -0.676 -1.481 7.137) 7.320 3.556 ( -0.650 -1.519 -1.628) 2.319 3.682 ( 1.655 0.188 -0.552) 1.755 3.706 ( 1.926 -0.586 -0.436) 2.060 ======================= Grid point 66 (34/40) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.302 9.999 2.187) 10.239 0.472 ( -2.181 9.325 2.697) 9.949 0.624 ( 2.583 7.853 -3.475) 8.967 0.729 ( -3.152 2.174 -3.163) 4.967 0.749 ( -0.050 -2.627 -0.602) 2.695 0.813 ( -1.363 -0.115 1.023) 1.708 0.829 ( -2.195 1.213 0.363) 2.534 0.863 ( -0.391 0.357 0.171) 0.556 0.895 ( 2.118 -5.253 -0.812) 5.722 0.918 ( -1.187 0.329 1.335) 1.817 0.930 ( -0.764 1.782 0.169) 1.946 0.949 ( -0.620 1.014 1.273) 1.741 0.968 ( 0.940 -1.567 0.063) 1.828 0.991 ( 1.149 -1.907 -0.494) 2.281 1.002 ( 0.728 -1.114 -1.442) 1.962 1.031 ( -3.363 4.049 1.870) 5.586 1.035 ( -0.501 1.687 -2.475) 3.037 1.055 ( 1.316 -0.084 0.571) 1.437 1.065 ( -1.307 -0.788 0.424) 1.584 1.085 ( 2.531 0.600 1.316) 2.915 1.111 ( 0.542 -0.621 -0.470) 0.949 1.141 ( 1.400 -0.076 0.233) 1.422 1.144 ( 0.604 0.154 -1.732) 1.841 1.165 ( 0.922 -1.511 0.465) 1.830 1.190 ( 1.861 -0.780 -0.024) 2.018 1.198 ( -0.645 0.661 -1.801) 2.024 1.226 ( 0.557 0.176 -1.922) 2.009 1.238 ( 0.949 -0.781 0.315) 1.268 1.255 ( 0.730 0.063 -0.248) 0.774 1.293 ( 2.574 0.257 -0.366) 2.613 1.312 ( -0.594 -0.291 -0.397) 0.772 1.329 ( 1.983 -0.549 0.627) 2.151 1.338 ( -0.510 0.540 0.810) 1.099 1.362 ( 0.279 -0.193 -1.672) 1.706 1.383 ( -0.025 -2.407 -0.209) 2.416 1.413 ( -0.375 -0.288 -0.876) 0.996 1.424 ( 0.420 0.342 -1.166) 1.286 1.430 ( 0.978 1.076 1.088) 1.816 1.458 ( 1.366 0.733 0.643) 1.678 1.468 ( 1.245 0.764 0.676) 1.610 1.487 ( 1.468 -0.232 -1.452) 2.078 1.511 ( -0.488 0.747 1.714) 1.932 1.524 ( 0.072 0.279 -0.852) 0.900 1.551 ( -0.206 0.609 0.132) 0.656 1.558 ( 0.902 0.394 0.422) 1.071 1.567 ( -0.438 0.444 0.310) 0.697 1.586 ( -0.481 -0.597 -0.681) 1.025 1.594 ( -0.997 0.667 -0.358) 1.252 1.602 ( -0.164 -0.617 0.573) 0.858 1.622 ( 1.976 -1.039 0.114) 2.235 1.630 ( -1.293 0.866 0.971) 1.834 1.657 ( -2.192 2.044 0.487) 3.037 1.663 ( 1.618 -0.261 2.187) 2.733 1.693 ( -0.461 2.567 1.270) 2.901 1.720 ( -0.426 0.054 0.065) 0.435 1.725 ( 0.183 1.218 0.038) 1.232 1.753 ( 1.792 1.802 -0.386) 2.571 1.763 ( -1.311 -1.450 -0.095) 1.957 1.770 ( -0.254 -0.331 0.762) 0.868 1.792 ( 1.817 0.234 -1.171) 2.174 1.823 ( 0.622 -0.967 -0.147) 1.159 1.833 ( 0.440 1.778 0.861) 2.024 1.853 ( 0.427 -1.579 1.041) 1.939 1.885 ( 1.849 -0.627 -1.314) 2.354 1.891 ( 0.512 -1.211 0.546) 1.424 1.909 ( -1.462 -1.569 0.382) 2.178 1.941 ( -1.367 -0.920 0.180) 1.658 1.977 ( -0.253 0.856 1.385) 1.648 1.991 ( -0.545 0.980 -0.228) 1.144 2.040 ( -0.610 0.213 -0.804) 1.031 2.060 ( 1.855 1.206 -0.231) 2.225 2.087 ( 2.362 -1.652 0.566) 2.938 2.118 ( 1.018 -2.827 -0.257) 3.015 2.135 ( 2.178 -4.706 -0.186) 5.189 2.158 ( 3.243 -4.173 0.903) 5.361 2.189 ( 0.210 -0.924 -1.426) 1.712 2.197 ( 1.272 -3.985 -0.205) 4.188 2.234 ( -0.364 -2.188 -0.800) 2.358 2.266 ( 1.278 -0.092 -0.033) 1.282 2.282 ( -0.967 -1.908 1.024) 2.372 2.309 ( 0.757 -0.577 0.017) 0.952 2.341 ( 1.146 -1.675 0.369) 2.063 2.394 ( 1.402 0.867 -0.608) 1.757 2.423 ( -0.816 0.613 0.421) 1.104 2.442 ( 1.503 -0.221 -0.213) 1.534 2.488 ( -0.529 -1.494 -0.657) 1.716 2.503 ( 1.464 1.041 -0.574) 1.886 2.512 ( -0.327 1.334 -0.429) 1.439 2.566 ( 0.982 -1.495 -0.254) 1.806 2.596 ( 1.364 1.077 -0.032) 1.738 2.617 ( -1.421 -2.200 1.860) 3.213 2.656 ( -1.471 -1.443 0.566) 2.137 2.665 ( -2.367 2.335 -0.182) 3.330 2.719 ( -1.850 1.693 -0.171) 2.513 2.761 ( -1.688 -0.241 1.077) 2.016 2.806 ( -0.863 -2.174 -1.759) 2.926 2.845 ( -2.413 0.752 1.099) 2.756 2.861 ( -0.206 0.547 -0.655) 0.878 2.933 ( -1.776 2.895 1.236) 3.614 3.003 ( -3.542 -0.655 1.871) 4.059 3.050 ( 1.220 3.064 -0.429) 3.326 3.154 ( -3.280 -2.312 -0.793) 4.091 3.275 ( 0.911 3.709 -3.469) 5.159 3.368 ( -0.076 0.090 -9.892) 9.892 3.550 ( 0.610 -0.015 3.369) 3.423 3.631 ( 1.764 -3.850 8.918) 9.872 3.698 ( 1.332 1.859 -2.484) 3.377 3.748 ( 1.743 0.177 0.569) 1.842 ======================= Grid point 67 (35/40) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 0.691 -6.569 2.610) 7.102 0.610 ( 0.691 6.569 2.610) 7.102 0.728 ( 2.928 -4.773 -2.201) 6.017 0.728 ( 2.928 4.773 -2.201) 6.017 0.738 ( -1.917 -3.673 -2.822) 5.013 0.738 ( -1.917 3.673 -2.822) 5.013 0.821 ( -0.931 -2.691 0.342) 2.868 0.821 ( -0.931 2.691 0.342) 2.868 0.896 ( -0.772 -3.586 2.210) 4.283 0.896 ( -0.772 3.586 2.210) 4.283 0.937 ( 0.635 -1.229 -1.241) 1.859 0.937 ( 0.635 1.229 -1.241) 1.859 0.990 ( 0.226 -1.623 -0.378) 1.682 0.990 ( 0.226 1.623 -0.378) 1.682 1.006 ( 0.295 -0.412 -0.063) 0.511 1.006 ( 0.295 0.412 -0.063) 0.511 1.060 ( -0.889 -0.868 1.626) 2.046 1.060 ( -0.889 0.868 1.626) 2.046 1.095 ( 0.715 -1.423 -1.992) 2.551 1.095 ( 0.715 1.423 -1.992) 2.551 1.150 ( -0.169 -1.219 1.182) 1.707 1.150 ( -0.169 1.219 1.182) 1.707 1.177 ( 1.134 -2.666 -0.363) 2.920 1.177 ( 1.134 2.666 -0.363) 2.920 1.195 ( -1.029 -2.770 0.297) 2.970 1.195 ( -1.029 2.770 0.297) 2.970 1.230 ( 0.390 -2.205 -1.015) 2.458 1.230 ( 0.390 2.205 -1.015) 2.458 1.256 ( 0.602 -0.439 -0.608) 0.961 1.256 ( 0.602 0.439 -0.608) 0.961 1.317 ( -1.206 -0.030 0.840) 1.470 1.317 ( -1.206 0.030 0.840) 1.470 1.359 ( 0.011 -1.601 -0.482) 1.672 1.359 ( 0.011 1.601 -0.482) 1.672 1.382 ( 1.764 -0.368 0.265) 1.822 1.382 ( 1.764 0.368 0.265) 1.822 1.418 ( -0.961 -0.197 -1.197) 1.548 1.418 ( -0.961 0.197 -1.197) 1.548 1.493 ( -0.321 -1.131 -0.208) 1.194 1.493 ( -0.321 1.131 -0.208) 1.194 1.511 ( -1.024 -1.314 0.425) 1.719 1.511 ( -1.024 1.314 0.425) 1.719 1.530 ( 0.898 -1.050 -0.202) 1.397 1.530 ( 0.898 1.050 -0.202) 1.397 1.566 ( -0.584 -0.351 -1.200) 1.380 1.566 ( -0.584 0.351 -1.200) 1.380 1.588 ( 2.006 -0.595 2.572) 3.315 1.588 ( 2.006 0.595 2.572) 3.315 1.631 ( -0.878 -0.635 -0.238) 1.109 1.631 ( -0.878 0.635 -0.238) 1.109 1.645 ( -0.727 -1.768 -0.721) 2.043 1.645 ( -0.727 1.768 -0.721) 2.043 1.695 ( -1.240 -1.086 0.477) 1.716 1.695 ( -1.240 1.086 0.477) 1.716 1.724 ( 0.005 -0.131 1.023) 1.032 1.724 ( 0.005 0.131 1.023) 1.032 1.742 ( -0.203 -1.786 -0.675) 1.920 1.742 ( -0.203 1.786 -0.675) 1.920 1.811 ( 0.276 -0.718 -0.394) 0.865 1.811 ( 0.276 0.718 -0.394) 0.865 1.833 ( 0.922 -0.969 0.660) 1.491 1.833 ( 0.922 0.969 0.660) 1.491 1.872 ( -0.679 -0.612 0.903) 1.285 1.872 ( -0.679 0.612 0.903) 1.285 1.910 ( 1.166 -2.557 1.709) 3.289 1.910 ( 1.166 2.557 1.709) 3.289 1.960 ( -0.676 -2.547 -2.224) 3.448 1.960 ( -0.676 2.547 -2.224) 3.448 2.020 ( -0.221 -1.946 0.194) 1.969 2.020 ( -0.221 1.946 0.194) 1.969 2.058 ( -0.461 -1.036 0.829) 1.405 2.058 ( -0.461 1.036 0.829) 1.405 2.126 ( -0.252 -0.714 0.593) 0.962 2.126 ( -0.252 0.714 0.593) 0.962 2.143 ( 0.259 -1.082 -0.603) 1.266 2.143 ( 0.259 1.082 -0.603) 1.266 2.223 ( 2.674 -1.949 0.834) 3.412 2.223 ( 2.674 1.949 0.834) 3.412 2.247 ( -1.692 -1.490 -1.078) 2.499 2.247 ( -1.692 1.490 -1.078) 2.499 2.296 ( -0.634 -0.819 -0.240) 1.063 2.296 ( -0.634 0.819 -0.240) 1.063 2.435 ( -0.077 -0.564 -0.284) 0.636 2.435 ( -0.077 0.564 -0.284) 0.636 2.476 ( 0.895 -0.600 0.612) 1.239 2.476 ( 0.895 0.600 0.612) 1.239 2.531 ( -0.298 -1.189 -0.924) 1.535 2.531 ( -0.298 1.189 -0.924) 1.535 2.551 ( -0.025 -0.949 0.192) 0.969 2.551 ( -0.025 0.949 0.192) 0.969 2.618 ( 0.213 -0.333 0.267) 0.477 2.618 ( 0.213 0.333 0.267) 0.477 2.674 ( -0.958 -1.745 0.909) 2.189 2.674 ( -0.958 1.745 0.909) 2.189 2.734 ( 0.383 -2.222 -1.051) 2.488 2.734 ( 0.383 2.222 -1.051) 2.488 2.887 ( 0.677 -0.941 0.683) 1.345 2.887 ( 0.677 0.941 0.683) 1.345 2.961 ( -0.303 -0.846 0.970) 1.322 2.961 ( -0.303 0.846 0.970) 1.322 3.107 ( 0.342 -1.024 1.479) 1.831 3.107 ( 0.342 1.024 1.479) 1.831 3.277 ( -0.622 -1.112 -7.085) 7.199 3.277 ( -0.622 1.112 -7.085) 7.199 3.643 ( 0.020 -2.623 6.086) 6.627 3.643 ( 0.020 2.623 6.086) 6.627 3.744 ( 0.151 -1.861 -2.177) 2.868 3.744 ( 0.151 1.861 -2.177) 2.868 ======================= Grid point 69 (36/40) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 1.364 -2.857 1.043) 3.333 0.647 ( 1.364 2.857 1.043) 3.333 0.679 ( -0.441 -5.348 -3.402) 6.354 0.679 ( -0.441 5.348 -3.402) 6.354 0.764 ( 1.449 -2.265 -0.093) 2.691 0.764 ( 1.449 2.265 -0.093) 2.691 0.803 ( -1.672 -4.970 0.967) 5.332 0.803 ( -1.672 4.970 0.967) 5.332 0.890 ( -0.755 -2.277 1.309) 2.733 0.890 ( -0.755 2.277 1.309) 2.733 0.927 ( 0.284 -2.159 -2.083) 3.013 0.927 ( 0.284 2.159 -2.083) 3.013 0.985 ( -0.566 -0.841 -0.939) 1.382 0.985 ( -0.566 0.841 -0.939) 1.382 1.004 ( -0.949 -1.040 0.437) 1.474 1.004 ( -0.949 1.040 0.437) 1.474 1.064 ( -1.129 -0.564 1.120) 1.687 1.064 ( -1.129 0.564 1.120) 1.687 1.094 ( 0.334 -0.804 -0.236) 0.902 1.094 ( 0.334 0.804 -0.236) 0.902 1.128 ( -1.786 -1.380 -0.282) 2.274 1.128 ( -1.786 1.380 -0.282) 2.274 1.151 ( -0.124 -0.854 -0.574) 1.036 1.151 ( -0.124 0.854 -0.574) 1.036 1.183 ( -1.717 -2.241 0.186) 2.829 1.183 ( -1.717 2.241 0.186) 2.829 1.247 ( 2.144 -1.889 -0.175) 2.863 1.247 ( 2.144 1.889 -0.175) 2.863 1.294 ( 0.804 -2.723 0.509) 2.884 1.294 ( 0.804 2.723 0.509) 2.884 1.324 ( 0.575 -3.198 0.123) 3.251 1.324 ( 0.575 3.198 0.123) 3.251 1.347 ( -0.812 -1.447 -0.498) 1.732 1.347 ( -0.812 1.447 -0.498) 1.732 1.363 ( -1.171 -0.285 -1.050) 1.598 1.363 ( -1.171 0.285 -1.050) 1.598 1.421 ( 1.128 -1.258 0.083) 1.692 1.421 ( 1.128 1.258 0.083) 1.692 1.464 ( -2.422 -0.686 0.657) 2.601 1.464 ( -2.422 0.686 0.657) 2.601 1.508 ( -1.082 -1.772 0.385) 2.112 1.508 ( -1.082 1.772 0.385) 2.112 1.538 ( -1.258 -0.440 1.259) 1.833 1.538 ( -1.258 0.440 1.259) 1.833 1.562 ( -0.626 -0.998 -0.738) 1.390 1.562 ( -0.626 0.998 -0.738) 1.390 1.573 ( -0.253 -0.459 -0.051) 0.527 1.573 ( -0.253 0.459 -0.051) 0.527 1.634 ( -0.653 -1.060 -0.096) 1.249 1.634 ( -0.653 1.060 -0.096) 1.249 1.661 ( 1.283 -1.103 -0.317) 1.722 1.661 ( 1.283 1.103 -0.317) 1.722 1.674 ( 0.223 -1.688 1.968) 2.603 1.674 ( 0.223 1.688 1.968) 2.603 1.714 ( -0.041 -0.549 0.637) 0.842 1.714 ( -0.041 0.549 0.637) 0.842 1.744 ( 0.512 -1.578 -0.734) 1.814 1.744 ( 0.512 1.578 -0.734) 1.814 1.819 ( -0.072 -0.969 0.464) 1.077 1.819 ( -0.072 0.969 0.464) 1.077 1.836 ( -1.837 -1.425 -0.247) 2.338 1.836 ( -1.837 1.425 -0.247) 2.338 1.871 ( -0.450 -0.722 -1.212) 1.480 1.871 ( -0.450 0.722 -1.212) 1.480 1.899 ( -0.650 -2.414 -0.576) 2.566 1.899 ( -0.650 2.414 -0.576) 2.566 1.941 ( 0.051 -3.829 0.972) 3.951 1.941 ( 0.051 3.829 0.972) 3.951 2.026 ( -0.098 -2.045 0.894) 2.234 2.026 ( -0.098 2.045 0.894) 2.234 2.047 ( -1.118 -2.686 0.859) 3.034 2.047 ( -1.118 2.686 0.859) 3.034 2.116 ( -1.449 -2.217 0.500) 2.695 2.116 ( -1.449 2.217 0.500) 2.695 2.131 ( -0.802 -2.222 -0.854) 2.512 2.131 ( -0.802 2.222 -0.854) 2.512 2.184 ( -0.795 -0.999 -1.536) 1.998 2.184 ( -0.795 0.999 -1.536) 1.998 2.258 ( 0.514 -1.055 0.817) 1.430 2.258 ( 0.514 1.055 0.817) 1.430 2.321 ( 0.501 -1.477 -0.057) 1.561 2.321 ( 0.501 1.477 -0.057) 1.561 2.419 ( -1.147 -1.447 -0.491) 1.911 2.419 ( -1.147 1.447 -0.491) 1.911 2.456 ( -0.533 -0.687 0.264) 0.909 2.456 ( -0.533 0.687 0.264) 0.909 2.524 ( -0.821 -1.626 -0.157) 1.828 2.524 ( -0.821 1.626 -0.157) 1.828 2.563 ( 0.362 -3.011 0.078) 3.034 2.563 ( 0.362 3.011 0.078) 3.034 2.637 ( 0.568 -0.998 -0.200) 1.166 2.637 ( 0.568 0.998 -0.200) 1.166 2.713 ( 3.269 -0.086 0.985) 3.415 2.713 ( 3.269 0.086 0.985) 3.415 2.752 ( 1.679 -2.101 -0.564) 2.748 2.752 ( 1.679 2.101 -0.564) 2.748 2.881 ( 0.164 -1.467 -1.123) 1.855 2.881 ( 0.164 1.467 -1.123) 1.855 3.003 ( 3.017 -3.017 1.368) 4.481 3.003 ( 3.017 3.017 1.368) 4.481 3.111 ( -0.669 -1.672 -1.195) 2.161 3.111 ( -0.669 1.672 -1.195) 2.161 3.239 ( 0.102 -0.743 0.195) 0.775 3.239 ( 0.102 0.743 0.195) 0.775 3.651 ( -2.556 -1.089 1.456) 3.136 3.651 ( -2.556 1.089 1.456) 3.136 3.714 ( -1.324 -0.537 -1.137) 1.826 3.714 ( -1.324 0.537 -1.137) 1.826 ======================= Grid point 71 (37/40) ======================= q-point: ( 0.33 -0.50 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.945 -6.178 -1.234) 6.371 0.652 ( 0.945 6.178 -1.234) 6.371 0.704 ( 1.696 -4.313 0.723) 4.690 0.704 ( 1.696 4.313 0.723) 4.690 0.773 ( 1.317 -0.962 -1.674) 2.337 0.773 ( 1.317 0.962 -1.674) 2.337 0.809 ( 1.049 -1.478 1.893) 2.621 0.809 ( 1.049 1.478 1.893) 2.621 0.879 ( -1.181 -1.087 0.297) 1.633 0.879 ( -1.181 1.087 0.297) 1.633 0.921 ( -0.038 -0.463 -1.208) 1.294 0.921 ( -0.038 0.463 -1.208) 1.294 0.947 ( -1.996 -1.356 -0.749) 2.527 0.947 ( -1.996 1.356 -0.749) 2.527 0.996 ( -0.005 -0.534 0.053) 0.537 0.996 ( -0.005 0.534 0.053) 0.537 1.038 ( -1.857 -1.282 1.021) 2.477 1.038 ( -1.857 1.282 1.021) 2.477 1.065 ( -1.705 -1.086 0.365) 2.054 1.065 ( -1.705 1.086 0.365) 2.054 1.131 ( 0.610 -3.043 -2.775) 4.163 1.131 ( 0.610 3.043 -2.775) 4.163 1.148 ( -0.182 -1.387 1.570) 2.103 1.148 ( -0.182 1.387 1.570) 2.103 1.175 ( 0.201 -1.497 1.230) 1.948 1.175 ( 0.201 1.497 1.230) 1.948 1.238 ( -2.376 -1.780 -1.647) 3.395 1.238 ( -2.376 1.780 -1.647) 3.395 1.283 ( -1.251 -0.789 -0.188) 1.491 1.283 ( -1.251 0.789 -0.188) 1.491 1.318 ( 0.820 -1.507 -0.203) 1.727 1.318 ( 0.820 1.507 -0.203) 1.727 1.337 ( 0.065 -1.342 0.118) 1.349 1.337 ( 0.065 1.342 0.118) 1.349 1.377 ( 0.241 -0.546 1.594) 1.702 1.377 ( 0.241 0.546 1.594) 1.702 1.424 ( -1.542 -0.309 -0.533) 1.660 1.424 ( -1.542 0.309 -0.533) 1.660 1.447 ( -0.628 -1.167 0.923) 1.615 1.447 ( -0.628 1.167 0.923) 1.615 1.456 ( -2.268 -1.577 0.116) 2.764 1.456 ( -2.268 1.577 0.116) 2.764 1.508 ( -0.984 -1.132 0.218) 1.516 1.508 ( -0.984 1.132 0.218) 1.516 1.554 ( -0.632 -1.412 0.591) 1.656 1.554 ( -0.632 1.412 0.591) 1.656 1.582 ( 0.763 -0.824 -0.219) 1.144 1.582 ( 0.763 0.824 -0.219) 1.144 1.612 ( -0.327 -1.219 -1.489) 1.952 1.612 ( -0.327 1.219 -1.489) 1.952 1.656 ( -0.952 -2.170 -0.948) 2.552 1.656 ( -0.952 2.170 -0.948) 2.552 1.707 ( -0.998 -1.814 -0.315) 2.094 1.707 ( -0.998 1.814 -0.315) 2.094 1.732 ( 2.505 -1.395 0.366) 2.890 1.732 ( 2.505 1.395 0.366) 2.890 1.763 ( -0.471 -1.079 -0.077) 1.180 1.763 ( -0.471 1.079 -0.077) 1.180 1.784 ( -0.020 -0.936 0.795) 1.228 1.784 ( -0.020 0.936 0.795) 1.228 1.833 ( 0.398 -1.232 0.369) 1.346 1.833 ( 0.398 1.232 0.369) 1.346 1.845 ( 1.293 -1.151 -0.096) 1.734 1.845 ( 1.293 1.151 -0.096) 1.734 1.920 ( 0.409 -0.249 0.606) 0.772 1.920 ( 0.409 0.249 0.606) 0.772 1.950 ( 0.484 -3.670 -0.563) 3.744 1.950 ( 0.484 3.670 -0.563) 3.744 1.991 ( -2.189 -2.322 0.594) 3.246 1.991 ( -2.189 2.322 0.594) 3.246 2.059 ( -2.661 -1.982 -0.260) 3.328 2.059 ( -2.661 1.982 -0.260) 3.328 2.065 ( -0.206 -1.192 0.646) 1.371 2.065 ( -0.206 1.192 0.646) 1.371 2.124 ( 0.432 -1.442 -0.340) 1.544 2.124 ( 0.432 1.442 -0.340) 1.544 2.205 ( 2.019 -1.628 1.433) 2.963 2.205 ( 2.019 1.628 1.433) 2.963 2.272 ( 0.631 -1.656 0.344) 1.805 2.272 ( 0.631 1.656 0.344) 1.805 2.314 ( 0.065 -1.223 -0.752) 1.437 2.314 ( 0.065 1.223 -0.752) 1.437 2.386 ( -1.439 -1.641 -0.613) 2.267 2.386 ( -1.439 1.641 -0.613) 2.267 2.453 ( -2.518 -1.558 0.193) 2.968 2.453 ( -2.518 1.558 0.193) 2.968 2.511 ( 0.999 -1.001 -0.067) 1.416 2.511 ( 0.999 1.001 -0.067) 1.416 2.570 ( 0.353 -3.087 0.256) 3.118 2.570 ( 0.353 3.087 0.256) 3.118 2.633 ( -0.423 -1.643 -0.799) 1.875 2.633 ( -0.423 1.643 -0.799) 1.875 2.728 ( -1.398 -2.279 -0.233) 2.684 2.728 ( -1.398 2.279 -0.233) 2.684 2.784 ( 1.320 -2.193 0.268) 2.574 2.784 ( 1.320 2.193 0.268) 2.574 2.904 ( 2.615 -2.351 -2.289) 4.196 2.904 ( 2.615 2.351 -2.289) 4.196 3.072 ( 3.323 -2.136 -2.084) 4.466 3.072 ( 3.323 2.136 -2.084) 4.466 3.092 ( -0.444 -4.474 3.489) 5.691 3.092 ( -0.444 4.474 3.489) 5.691 3.256 ( -0.738 -2.219 2.930) 3.749 3.256 ( -0.738 2.219 2.930) 3.749 3.591 ( -2.336 -3.189 -2.157) 4.503 3.591 ( -2.336 3.189 -2.157) 4.503 3.683 ( -1.472 -1.872 0.056) 2.382 3.683 ( -1.472 1.872 0.056) 2.382 ======================= Grid point 73 (38/40) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.538 -1.976 1.360) 2.458 0.674 ( 0.538 1.976 1.360) 2.458 0.702 ( -0.867 -2.589 -0.916) 2.880 0.702 ( -0.867 2.589 -0.916) 2.880 0.802 ( -1.064 -1.465 0.037) 1.811 0.802 ( -1.064 1.465 0.037) 1.811 0.840 ( 1.333 -2.316 0.374) 2.698 0.840 ( 1.333 2.316 0.374) 2.698 0.863 ( 0.674 -0.759 -0.604) 1.181 0.863 ( 0.674 0.759 -0.604) 1.181 0.909 ( -0.872 -0.893 -0.173) 1.260 0.909 ( -0.872 0.893 -0.173) 1.260 0.925 ( 1.828 -1.122 -1.458) 2.594 0.925 ( 1.828 1.122 -1.458) 2.594 0.980 ( -0.142 -0.157 -0.028) 0.213 0.980 ( -0.142 0.157 -0.028) 0.213 1.035 ( -0.175 -0.580 0.372) 0.711 1.035 ( -0.175 0.580 0.372) 0.711 1.064 ( 1.057 -0.911 0.330) 1.434 1.064 ( 1.057 0.911 0.330) 1.434 1.117 ( -1.234 -1.240 0.751) 1.903 1.117 ( -1.234 1.240 0.751) 1.903 1.135 ( -0.526 -0.990 -0.871) 1.420 1.135 ( -0.526 0.990 -0.871) 1.420 1.193 ( 0.964 -0.555 0.026) 1.113 1.193 ( 0.964 0.555 0.026) 1.113 1.221 ( 0.439 -0.594 -0.317) 0.804 1.221 ( 0.439 0.594 -0.317) 0.804 1.256 ( -0.257 -0.538 0.771) 0.974 1.256 ( -0.257 0.538 0.771) 0.974 1.321 ( -0.512 -0.947 -1.090) 1.532 1.321 ( -0.512 0.947 -1.090) 1.532 1.346 ( 0.110 -0.407 -0.088) 0.431 1.346 ( 0.110 0.407 -0.088) 0.431 1.366 ( -0.670 -1.205 1.145) 1.792 1.366 ( -0.670 1.205 1.145) 1.792 1.399 ( 0.393 -0.791 0.224) 0.911 1.399 ( 0.393 0.791 0.224) 0.911 1.424 ( -0.879 -2.202 0.590) 2.443 1.424 ( -0.879 2.202 0.590) 2.443 1.471 ( 0.441 -1.565 1.010) 1.914 1.471 ( 0.441 1.565 1.010) 1.914 1.507 ( 0.580 -0.307 -0.759) 1.003 1.507 ( 0.580 0.307 -0.759) 1.003 1.551 ( 0.528 -2.228 -0.274) 2.306 1.551 ( 0.528 2.228 -0.274) 2.306 1.563 ( -1.432 -1.960 -1.501) 2.854 1.563 ( -1.432 1.960 -1.501) 2.854 1.621 ( -0.268 -0.901 -0.464) 1.048 1.621 ( -0.268 0.901 -0.464) 1.048 1.629 ( 1.114 -0.906 -0.660) 1.580 1.629 ( 1.114 0.906 -0.660) 1.580 1.676 ( -1.059 -1.141 -0.383) 1.603 1.676 ( -1.059 1.141 -0.383) 1.603 1.750 ( -0.556 -1.688 0.565) 1.865 1.750 ( -0.556 1.688 0.565) 1.865 1.776 ( 0.833 -0.234 0.264) 0.905 1.776 ( 0.833 0.234 0.264) 0.905 1.784 ( -0.561 -0.729 -0.171) 0.936 1.784 ( -0.561 0.729 -0.171) 0.936 1.854 ( 1.383 -1.265 0.590) 1.964 1.854 ( 1.383 1.265 0.590) 1.964 1.874 ( -0.624 -1.861 0.282) 1.983 1.874 ( -0.624 1.861 0.282) 1.983 1.924 ( -0.290 -2.364 0.535) 2.441 1.924 ( -0.290 2.364 0.535) 2.441 1.952 ( 0.494 -1.869 1.289) 2.323 1.952 ( 0.494 1.869 1.289) 2.323 1.984 ( 0.186 -1.662 0.218) 1.686 1.984 ( 0.186 1.662 0.218) 1.686 2.012 ( -0.396 -1.785 -1.833) 2.589 2.012 ( -0.396 1.785 -1.833) 2.589 2.083 ( 0.333 -1.411 2.292) 2.712 2.083 ( 0.333 1.411 2.292) 2.712 2.116 ( -0.724 -2.057 -1.070) 2.429 2.116 ( -0.724 2.057 -1.070) 2.429 2.234 ( -0.249 -0.486 1.214) 1.331 2.234 ( -0.249 0.486 1.214) 1.331 2.290 ( 0.522 -0.967 -0.656) 1.279 2.290 ( 0.522 0.967 -0.656) 1.279 2.317 ( -0.362 -0.373 0.118) 0.533 2.317 ( -0.362 0.373 0.118) 0.533 2.368 ( 0.247 -0.224 -0.353) 0.486 2.368 ( 0.247 0.224 -0.353) 0.486 2.401 ( -0.037 -0.567 -0.289) 0.637 2.401 ( -0.037 0.567 -0.289) 0.637 2.528 ( 0.334 -0.987 -0.553) 1.179 2.528 ( 0.334 0.987 -0.553) 1.179 2.580 ( -0.012 -1.119 1.216) 1.653 2.580 ( -0.012 1.119 1.216) 1.653 2.612 ( -0.732 -0.316 -0.973) 1.257 2.612 ( -0.732 0.316 -0.973) 1.257 2.721 ( 0.622 -0.722 0.586) 1.119 2.721 ( 0.622 0.722 0.586) 1.119 2.782 ( -0.354 -1.159 -1.467) 1.903 2.782 ( -0.354 1.159 -1.467) 1.903 2.921 ( 0.652 -1.134 -1.673) 2.124 2.921 ( 0.652 1.134 -1.673) 2.124 3.077 ( -1.412 -2.956 0.426) 3.304 3.077 ( -1.412 2.956 0.426) 3.304 3.150 ( 1.416 -2.368 2.932) 4.026 3.150 ( 1.416 2.368 2.932) 4.026 3.252 ( 0.031 -2.275 0.713) 2.385 3.252 ( 0.031 2.275 0.713) 2.385 3.550 ( -0.731 -2.364 -1.298) 2.794 3.550 ( -0.731 2.364 -1.298) 2.794 3.667 ( 0.341 -1.228 -0.422) 1.343 3.667 ( 0.341 1.228 -0.422) 1.343 ======================= Grid point 75 (39/40) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -3.451 -4.551 0.054) 5.712 0.636 ( -3.451 4.551 0.054) 5.712 0.712 ( 0.119 -4.698 -0.250) 4.707 0.712 ( 0.119 4.698 -0.250) 4.707 0.759 ( -0.597 -2.057 -0.073) 2.143 0.759 ( -0.597 2.057 -0.073) 2.143 0.841 ( -0.891 -1.447 -0.148) 1.706 0.841 ( -0.891 1.447 -0.148) 1.706 0.880 ( 1.520 -1.221 -0.852) 2.128 0.880 ( 1.520 1.221 -0.852) 2.128 0.918 ( 0.683 -0.684 0.322) 1.019 0.918 ( 0.683 0.684 0.322) 1.019 0.956 ( 2.522 -0.712 -2.060) 3.333 0.956 ( 2.522 0.712 -2.060) 3.333 1.010 ( 1.343 -1.149 -0.374) 1.807 1.010 ( 1.343 1.149 -0.374) 1.807 1.045 ( 1.788 -1.185 -0.264) 2.161 1.045 ( 1.788 1.185 -0.264) 2.161 1.070 ( -2.157 -3.340 1.496) 4.248 1.070 ( -2.157 3.340 1.496) 4.248 1.093 ( 1.117 -1.798 -0.461) 2.166 1.093 ( 1.117 1.798 -0.461) 2.166 1.157 ( 1.493 -0.935 0.697) 1.895 1.157 ( 1.493 0.935 0.697) 1.895 1.205 ( -0.050 -0.519 -1.571) 1.656 1.205 ( -0.050 0.519 -1.571) 1.656 1.216 ( 0.862 -0.547 0.184) 1.037 1.216 ( 0.862 0.547 0.184) 1.037 1.272 ( 0.896 -0.934 0.697) 1.470 1.272 ( 0.896 0.934 0.697) 1.470 1.307 ( -1.047 -0.594 -0.360) 1.257 1.307 ( -1.047 0.594 -0.360) 1.257 1.353 ( -0.891 -1.570 -0.048) 1.806 1.353 ( -0.891 1.570 -0.048) 1.806 1.392 ( 2.333 -1.566 0.201) 2.817 1.392 ( 2.333 1.566 0.201) 2.817 1.413 ( 1.948 -2.232 0.722) 3.050 1.413 ( 1.948 2.232 0.722) 3.050 1.438 ( 1.241 -1.734 0.720) 2.251 1.438 ( 1.241 1.734 0.720) 2.251 1.474 ( -0.305 -1.305 0.837) 1.580 1.474 ( -0.305 1.305 0.837) 1.580 1.510 ( 0.816 -1.043 -1.739) 2.186 1.510 ( 0.816 1.043 -1.739) 2.186 1.546 ( 1.151 -0.939 0.678) 1.633 1.546 ( 1.151 0.939 0.678) 1.633 1.577 ( 0.191 -1.371 1.019) 1.718 1.577 ( 0.191 1.371 1.019) 1.718 1.599 ( 0.325 -0.895 -0.773) 1.226 1.599 ( 0.325 0.895 -0.773) 1.226 1.645 ( -0.687 -1.652 -0.255) 1.807 1.645 ( -0.687 1.652 -0.255) 1.807 1.688 ( 2.019 -1.287 1.210) 2.682 1.688 ( 2.019 1.287 1.210) 2.682 1.737 ( -0.538 -1.774 0.508) 1.922 1.737 ( -0.538 1.774 0.508) 1.922 1.759 ( -0.644 -1.218 -0.793) 1.589 1.759 ( -0.644 1.218 -0.793) 1.589 1.794 ( -0.606 -0.596 0.295) 0.899 1.794 ( -0.606 0.596 0.295) 0.899 1.842 ( -0.327 -1.765 -0.745) 1.943 1.842 ( -0.327 1.765 -0.745) 1.943 1.878 ( -1.852 -1.625 -1.825) 3.066 1.878 ( -1.852 1.625 -1.825) 3.066 1.902 ( -1.382 -0.922 1.851) 2.487 1.902 ( -1.382 0.922 1.851) 2.487 1.955 ( 0.041 -1.353 -0.217) 1.371 1.955 ( 0.041 1.353 -0.217) 1.371 1.988 ( 0.842 -0.899 0.387) 1.291 1.988 ( 0.842 0.899 0.387) 1.291 2.036 ( 2.707 -0.987 0.744) 2.976 2.036 ( 2.707 0.987 0.744) 2.976 2.092 ( -0.353 -2.673 -0.624) 2.767 2.092 ( -0.353 2.673 -0.624) 2.767 2.110 ( 0.317 -1.003 0.592) 1.207 2.110 ( 0.317 1.003 0.592) 1.207 2.236 ( -0.549 -0.368 -0.275) 0.716 2.236 ( -0.549 0.368 -0.275) 0.716 2.269 ( -1.549 -1.836 0.258) 2.417 2.269 ( -1.549 1.836 0.258) 2.417 2.301 ( -0.097 -1.516 0.100) 1.522 2.301 ( -0.097 1.516 0.100) 1.522 2.384 ( 1.743 -0.620 -0.469) 1.909 2.384 ( 1.743 0.620 -0.469) 1.909 2.452 ( 2.474 -1.516 0.241) 2.912 2.452 ( 2.474 1.516 0.241) 2.912 2.519 ( -0.135 -1.146 -0.865) 1.443 2.519 ( -0.135 1.146 -0.865) 1.443 2.568 ( -1.411 -3.280 0.709) 3.640 2.568 ( -1.411 3.280 0.709) 3.640 2.611 ( 0.531 -2.614 0.303) 2.684 2.611 ( 0.531 2.614 0.303) 2.684 2.734 ( 0.643 -1.486 -0.512) 1.698 2.734 ( 0.643 1.486 -0.512) 1.698 2.783 ( 0.294 -2.394 0.287) 2.429 2.783 ( 0.294 2.394 0.287) 2.429 2.895 ( -1.743 -0.294 -1.457) 2.291 2.895 ( -1.743 0.294 -1.457) 2.291 3.027 ( -4.043 -2.842 1.743) 5.240 3.027 ( -4.043 2.842 1.743) 5.240 3.144 ( -1.836 -4.702 -0.992) 5.144 3.144 ( -1.836 4.702 -0.992) 5.144 3.314 ( 4.548 -4.689 -0.385) 6.544 3.314 ( 4.548 4.689 -0.385) 6.544 3.532 ( -0.730 -0.925 1.199) 1.681 3.532 ( -0.730 0.925 1.199) 1.681 3.693 ( 2.464 -0.730 -0.558) 2.630 3.693 ( 2.464 0.730 -0.558) 2.630 ======================= Grid point 77 (40/40) ======================= q-point: (-0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -1.170 -3.799 1.620) 4.292 0.592 ( -1.170 3.799 1.620) 4.292 0.703 ( 0.662 -4.263 -1.355) 4.522 0.703 ( 0.662 4.263 -1.355) 4.522 0.777 ( 1.093 -4.982 -1.575) 5.338 0.777 ( 1.093 4.982 -1.575) 5.338 0.826 ( -0.118 -2.520 -0.532) 2.578 0.826 ( -0.118 2.520 -0.532) 2.578 0.887 ( -0.518 -2.603 1.190) 2.909 0.887 ( -0.518 2.603 1.190) 2.909 0.929 ( 0.822 -0.791 -1.009) 1.523 0.929 ( 0.822 0.791 -1.009) 1.523 0.980 ( 1.484 -0.431 -1.327) 2.037 0.980 ( 1.484 0.431 -1.327) 2.037 1.010 ( -0.335 -2.907 0.052) 2.927 1.010 ( -0.335 2.907 0.052) 2.927 1.069 ( -0.207 -1.022 0.658) 1.233 1.069 ( -0.207 1.022 0.658) 1.233 1.079 ( 1.614 -1.861 0.642) 2.546 1.079 ( 1.614 1.861 0.642) 2.546 1.126 ( 1.790 -1.153 0.665) 2.231 1.126 ( 1.790 1.153 0.665) 2.231 1.157 ( -0.080 -2.096 -1.771) 2.746 1.157 ( -0.080 2.096 -1.771) 2.746 1.197 ( 0.325 -0.904 -0.578) 1.122 1.197 ( 0.325 0.904 -0.578) 1.122 1.236 ( -0.186 -0.509 0.445) 0.701 1.236 ( -0.186 0.509 0.445) 0.701 1.274 ( -0.449 -3.712 1.294) 3.956 1.274 ( -0.449 3.712 1.294) 3.956 1.323 ( 0.882 -0.614 0.387) 1.142 1.323 ( 0.882 0.614 0.387) 1.142 1.344 ( 0.721 -0.583 -0.462) 1.036 1.344 ( 0.721 0.583 -0.462) 1.036 1.374 ( -1.475 -1.287 -1.243) 2.319 1.374 ( -1.475 1.287 -1.243) 2.319 1.444 ( 0.028 -0.985 -0.885) 1.325 1.444 ( 0.028 0.985 -0.885) 1.325 1.464 ( 2.047 -0.338 -0.508) 2.136 1.464 ( 2.047 0.338 -0.508) 2.136 1.497 ( 1.024 -1.008 1.911) 2.391 1.497 ( 1.024 1.008 1.911) 2.391 1.540 ( 0.487 -1.334 0.060) 1.421 1.540 ( 0.487 1.334 0.060) 1.421 1.567 ( 0.452 -1.218 -0.592) 1.428 1.567 ( 0.452 1.218 -0.592) 1.428 1.587 ( 0.351 -0.789 -0.799) 1.177 1.587 ( 0.351 0.789 -0.799) 1.177 1.608 ( -0.056 -0.995 1.165) 1.533 1.608 ( -0.056 0.995 1.165) 1.533 1.644 ( 2.112 -1.393 1.916) 3.174 1.644 ( 2.112 1.393 1.916) 3.174 1.702 ( -2.051 -2.602 -0.921) 3.439 1.702 ( -2.051 2.602 -0.921) 3.439 1.722 ( -1.420 -0.621 1.007) 1.849 1.722 ( -1.420 0.621 1.007) 1.849 1.763 ( 2.299 -0.460 -2.528) 3.448 1.763 ( 2.299 0.460 -2.528) 3.448 1.794 ( 0.551 -1.014 2.273) 2.549 1.794 ( 0.551 1.014 2.273) 2.549 1.825 ( -1.602 -0.909 0.121) 1.846 1.825 ( -1.602 0.909 0.121) 1.846 1.861 ( 2.475 -0.437 -0.704) 2.610 1.861 ( 2.475 0.437 -0.704) 2.610 1.885 ( -1.532 -0.230 1.251) 1.991 1.885 ( -1.532 0.230 1.251) 1.991 1.960 ( 1.240 -3.339 -0.911) 3.677 1.960 ( 1.240 3.339 -0.911) 3.677 2.042 ( -0.080 -2.669 0.848) 2.802 2.042 ( -0.080 2.669 0.848) 2.802 2.052 ( 0.412 -1.704 0.573) 1.844 2.052 ( 0.412 1.704 0.573) 1.844 2.092 ( 1.284 -2.078 0.128) 2.446 2.092 ( 1.284 2.078 0.128) 2.446 2.127 ( 1.413 -2.532 -0.082) 2.901 2.127 ( 1.413 2.532 -0.082) 2.901 2.200 ( -0.679 -1.328 -1.813) 2.348 2.200 ( -0.679 1.328 -1.813) 2.348 2.263 ( -0.419 -0.221 0.288) 0.554 2.263 ( -0.419 0.221 0.288) 0.554 2.313 ( 0.477 -0.870 0.525) 1.122 2.313 ( 0.477 0.870 0.525) 1.122 2.418 ( 1.919 -1.208 -0.364) 2.297 2.418 ( 1.919 1.208 -0.364) 2.297 2.456 ( -0.789 -1.572 0.157) 1.765 2.456 ( -0.789 1.572 0.157) 1.765 2.531 ( 1.326 -1.766 -0.622) 2.295 2.531 ( 1.326 1.766 -0.622) 2.295 2.559 ( -0.448 -3.069 0.256) 3.112 2.559 ( -0.448 3.069 0.256) 3.112 2.623 ( -0.011 -1.637 0.859) 1.849 2.623 ( -0.011 1.637 0.859) 1.849 2.716 ( -3.101 -2.432 0.422) 3.964 2.716 ( -3.101 2.432 0.422) 3.964 2.765 ( -1.816 -1.734 -1.049) 2.721 2.765 ( -1.816 1.734 -1.049) 2.721 2.862 ( 0.123 -0.525 0.108) 0.550 2.862 ( 0.123 0.525 0.108) 0.550 2.979 ( -2.384 -1.842 2.017) 3.626 2.979 ( -2.384 1.842 2.017) 3.626 3.105 ( -1.020 -2.727 -0.445) 2.945 3.105 ( -1.020 2.727 -0.445) 2.945 3.340 ( 1.195 -2.762 -7.398) 7.987 3.340 ( 1.195 2.762 -7.398) 7.987 3.571 ( 1.160 -2.126 6.838) 7.254 3.571 ( 1.160 2.126 6.838) 7.254 3.735 ( 2.176 -1.501 -1.235) 2.918 3.735 ( 2.176 1.501 -1.235) 2.918 =================== 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 3/11664 10.0 7.384 6.703 5.345 0.000 -0.298 0.000 3/11664 20.0 1.587 1.458 1.133 0.000 -0.129 0.000 3/11664 30.0 0.841 0.779 0.608 0.000 -0.073 0.000 3/11664 40.0 0.581 0.542 0.429 0.000 -0.050 0.000 3/11664 50.0 0.449 0.420 0.338 0.000 -0.038 0.000 3/11664 60.0 0.368 0.345 0.282 0.000 -0.031 0.000 3/11664 70.0 0.313 0.294 0.243 0.000 -0.026 0.000 3/11664 80.0 0.272 0.256 0.214 0.000 -0.022 0.000 3/11664 90.0 0.241 0.227 0.191 0.000 -0.020 0.000 3/11664 100.0 0.217 0.204 0.172 0.000 -0.018 0.000 3/11664 110.0 0.197 0.186 0.157 0.000 -0.016 0.000 3/11664 120.0 0.180 0.170 0.144 0.000 -0.015 0.000 3/11664 130.0 0.166 0.157 0.134 0.000 -0.013 0.000 3/11664 140.0 0.154 0.146 0.124 0.000 -0.012 0.000 3/11664 150.0 0.144 0.136 0.116 0.000 -0.012 0.000 3/11664 160.0 0.135 0.127 0.109 0.000 -0.011 0.000 3/11664 170.0 0.127 0.120 0.103 0.000 -0.010 0.000 3/11664 180.0 0.120 0.113 0.097 0.000 -0.010 0.000 3/11664 190.0 0.114 0.107 0.092 0.000 -0.009 0.000 3/11664 200.0 0.108 0.102 0.088 0.000 -0.009 0.000 3/11664 210.0 0.103 0.097 0.084 0.000 -0.008 0.000 3/11664 220.0 0.098 0.093 0.080 0.000 -0.008 0.000 3/11664 230.0 0.094 0.089 0.076 0.000 -0.008 0.000 3/11664 240.0 0.090 0.085 0.073 0.000 -0.007 0.000 3/11664 250.0 0.086 0.081 0.070 0.000 -0.007 0.000 3/11664 260.0 0.083 0.078 0.068 0.000 -0.007 0.000 3/11664 270.0 0.080 0.075 0.065 0.000 -0.006 0.000 3/11664 280.0 0.077 0.073 0.063 0.000 -0.006 0.000 3/11664 290.0 0.074 0.070 0.061 0.000 -0.006 0.000 3/11664 300.0 0.072 0.068 0.059 0.000 -0.006 0.000 3/11664 310.0 0.070 0.066 0.057 0.000 -0.006 0.000 3/11664 320.0 0.067 0.064 0.055 0.000 -0.005 0.000 3/11664 330.0 0.065 0.062 0.053 0.000 -0.005 0.000 3/11664 340.0 0.063 0.060 0.052 0.000 -0.005 0.000 3/11664 350.0 0.062 0.058 0.050 0.000 -0.005 0.000 3/11664 360.0 0.060 0.057 0.049 0.000 -0.005 0.000 3/11664 370.0 0.058 0.055 0.048 0.000 -0.005 0.000 3/11664 380.0 0.057 0.054 0.046 0.000 -0.005 0.000 3/11664 390.0 0.055 0.052 0.045 0.000 -0.004 0.000 3/11664 400.0 0.054 0.051 0.044 0.000 -0.004 0.000 3/11664 410.0 0.053 0.050 0.043 0.000 -0.004 0.000 3/11664 420.0 0.051 0.048 0.042 0.000 -0.004 0.000 3/11664 430.0 0.050 0.047 0.041 0.000 -0.004 0.000 3/11664 440.0 0.049 0.046 0.040 0.000 -0.004 0.000 3/11664 450.0 0.048 0.045 0.039 0.000 -0.004 0.000 3/11664 460.0 0.047 0.044 0.038 0.000 -0.004 0.000 3/11664 470.0 0.046 0.043 0.038 0.000 -0.004 0.000 3/11664 480.0 0.045 0.042 0.037 0.000 -0.004 0.000 3/11664 490.0 0.044 0.042 0.036 0.000 -0.004 0.000 3/11664 500.0 0.043 0.041 0.035 0.000 -0.003 0.000 3/11664 510.0 0.042 0.040 0.035 0.000 -0.003 0.000 3/11664 520.0 0.041 0.039 0.034 0.000 -0.003 0.000 3/11664 530.0 0.041 0.038 0.033 0.000 -0.003 0.000 3/11664 540.0 0.040 0.038 0.033 0.000 -0.003 0.000 3/11664 550.0 0.039 0.037 0.032 0.000 -0.003 0.000 3/11664 560.0 0.038 0.036 0.032 0.000 -0.003 0.000 3/11664 570.0 0.038 0.036 0.031 0.000 -0.003 0.000 3/11664 580.0 0.037 0.035 0.030 0.000 -0.003 0.000 3/11664 590.0 0.037 0.035 0.030 0.000 -0.003 0.000 3/11664 600.0 0.036 0.034 0.029 0.000 -0.003 0.000 3/11664 610.0 0.035 0.033 0.029 0.000 -0.003 0.000 3/11664 620.0 0.035 0.033 0.029 0.000 -0.003 0.000 3/11664 630.0 0.034 0.032 0.028 0.000 -0.003 0.000 3/11664 640.0 0.034 0.032 0.028 0.000 -0.003 0.000 3/11664 650.0 0.033 0.031 0.027 0.000 -0.003 0.000 3/11664 660.0 0.033 0.031 0.027 0.000 -0.003 0.000 3/11664 670.0 0.032 0.030 0.026 0.000 -0.003 0.000 3/11664 680.0 0.032 0.030 0.026 0.000 -0.003 0.000 3/11664 690.0 0.031 0.030 0.026 0.000 -0.002 0.000 3/11664 700.0 0.031 0.029 0.025 0.000 -0.002 0.000 3/11664 710.0 0.030 0.029 0.025 0.000 -0.002 0.000 3/11664 720.0 0.030 0.028 0.025 0.000 -0.002 0.000 3/11664 730.0 0.030 0.028 0.024 0.000 -0.002 0.000 3/11664 740.0 0.029 0.028 0.024 0.000 -0.002 0.000 3/11664 750.0 0.029 0.027 0.024 0.000 -0.002 0.000 3/11664 760.0 0.028 0.027 0.023 0.000 -0.002 0.000 3/11664 770.0 0.028 0.026 0.023 0.000 -0.002 0.000 3/11664 780.0 0.028 0.026 0.023 0.000 -0.002 0.000 3/11664 790.0 0.027 0.026 0.022 0.000 -0.002 0.000 3/11664 800.0 0.027 0.025 0.022 0.000 -0.002 0.000 3/11664 810.0 0.027 0.025 0.022 0.000 -0.002 0.000 3/11664 820.0 0.026 0.025 0.022 0.000 -0.002 0.000 3/11664 830.0 0.026 0.025 0.021 0.000 -0.002 0.000 3/11664 840.0 0.026 0.024 0.021 0.000 -0.002 0.000 3/11664 850.0 0.025 0.024 0.021 0.000 -0.002 0.000 3/11664 860.0 0.025 0.024 0.021 0.000 -0.002 0.000 3/11664 870.0 0.025 0.023 0.020 0.000 -0.002 0.000 3/11664 880.0 0.024 0.023 0.020 0.000 -0.002 0.000 3/11664 890.0 0.024 0.023 0.020 0.000 -0.002 0.000 3/11664 900.0 0.024 0.023 0.020 0.000 -0.002 0.000 3/11664 910.0 0.024 0.022 0.019 0.000 -0.002 0.000 3/11664 920.0 0.023 0.022 0.019 0.000 -0.002 0.000 3/11664 930.0 0.023 0.022 0.019 0.000 -0.002 0.000 3/11664 940.0 0.023 0.022 0.019 0.000 -0.002 0.000 3/11664 950.0 0.023 0.021 0.019 0.000 -0.002 0.000 3/11664 960.0 0.022 0.021 0.018 0.000 -0.002 0.000 3/11664 970.0 0.022 0.021 0.018 0.000 -0.002 0.000 3/11664 980.0 0.022 0.021 0.018 0.000 -0.002 0.000 3/11664 990.0 0.022 0.021 0.018 0.000 -0.002 0.000 3/11664 1000.0 0.022 0.020 0.018 0.000 -0.002 0.000 3/11664 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:11:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|