----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:09:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.299250970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.019953829999995 0.000000000000000 c 0.000000000000000 0.000000000000000 16.209116680000001 Atomic positions (fractional): *1 Cl 0.37035955575528 0.42735603033669 0.74142530820562 35.453 2 Cl 0.87035955575528 0.07264396966331 0.25857469179438 35.453 3 Cl 0.62964044424472 0.92735603033669 0.75857469179438 35.453 4 Cl 0.12964044424472 0.57264396966331 0.24142530820562 35.453 5 Cl 0.62964044424472 0.57264396966331 0.25857469179438 35.453 6 Cl 0.12964044424472 0.92735603033669 0.74142530820562 35.453 7 Cl 0.37035955575528 0.07264396966331 0.24142530820562 35.453 8 Cl 0.87035955575528 0.42735603033669 0.75857469179438 35.453 *9 Cl 0.92388695264016 0.20424977505060 0.52532823435428 35.453 10 Cl 0.42388695264016 0.29575022494940 0.47467176564572 35.453 11 Cl 0.07611304735984 0.70424977505060 0.97467176564572 35.453 12 Cl 0.57611304735984 0.79575022494940 0.02532823435428 35.453 13 Cl 0.07611304735984 0.79575022494940 0.47467176564572 35.453 14 Cl 0.57611304735984 0.70424977505060 0.52532823435428 35.453 15 Cl 0.92388695264016 0.29575022494940 0.02532823435428 35.453 16 Cl 0.42388695264016 0.20424977505060 0.97467176564572 35.453 *17 Cl 0.69888772783308 0.44791480952389 0.53623873388751 35.453 18 Cl 0.19888772783308 0.05208519047611 0.46376126611249 35.453 19 Cl 0.30111227216692 0.94791480952389 0.96376126611249 35.453 20 Cl 0.80111227216692 0.55208519047611 0.03623873388751 35.453 21 Cl 0.30111227216692 0.55208519047611 0.46376126611249 35.453 22 Cl 0.80111227216692 0.94791480952389 0.53623873388751 35.453 23 Cl 0.69888772783308 0.05208519047611 0.03623873388751 35.453 24 Cl 0.19888772783308 0.44791480952389 0.96376126611249 35.453 *25 Cl 0.18836313483271 0.23079528174755 0.68347152249835 35.453 26 Cl 0.68836313483272 0.26920471825245 0.31652847750165 35.453 27 Cl 0.81163686516728 0.73079528174755 0.81652847750165 35.453 28 Cl 0.31163686516729 0.76920471825245 0.18347152249835 35.453 29 Cl 0.81163686516728 0.76920471825245 0.31652847750165 35.453 30 Cl 0.31163686516729 0.73079528174755 0.68347152249835 35.453 31 Cl 0.18836313483271 0.26920471825245 0.18347152249835 35.453 32 Cl 0.68836313483272 0.23079528174755 0.81652847750165 35.453 *33 Cl 0.46614189425034 0.09276861557087 0.61782050264536 35.453 34 Cl 0.96614189425034 0.40723138442913 0.38217949735464 35.453 35 Cl 0.53385810574966 0.59276861557087 0.88217949735464 35.453 36 Cl 0.03385810574966 0.90723138442913 0.11782050264536 35.453 37 Cl 0.53385810574966 0.90723138442913 0.38217949735464 35.453 38 Cl 0.03385810574966 0.59276861557087 0.61782050264536 35.453 39 Cl 0.46614189425034 0.40723138442913 0.11782050264536 35.453 40 Cl 0.96614189425034 0.09276861557087 0.88217949735464 35.453 *41 Pd 0.19009338450912 0.14370897053241 0.57256484789015 106.420 42 Pd 0.69009338450912 0.35629102946759 0.42743515210985 106.420 43 Pd 0.80990661549088 0.64370897053241 0.92743515210985 106.420 44 Pd 0.30990661549088 0.85629102946759 0.07256484789015 106.420 45 Pd 0.80990661549088 0.85629102946759 0.42743515210985 106.420 46 Pd 0.30990661549088 0.64370897053241 0.57256484789015 106.420 47 Pd 0.19009338450912 0.35629102946759 0.07256484789015 106.420 48 Pd 0.69009338450912 0.14370897053241 0.92743515210985 106.420 *49 Tl 0.88016665782469 0.06393656990738 0.69224601211035 204.383 50 Tl 0.38016665782469 0.43606343009262 0.30775398788965 204.383 51 Tl 0.11983334217531 0.56393656990738 0.80775398788965 204.383 52 Tl 0.61983334217531 0.93606343009262 0.19224601211035 204.383 53 Tl 0.11983334217531 0.93606343009262 0.30775398788965 204.383 54 Tl 0.61983334217531 0.56393656990738 0.69224601211035 204.383 55 Tl 0.88016665782469 0.43606343009262 0.19224601211035 204.383 56 Tl 0.38016665782469 0.06393656990738 0.80775398788965 204.383 *57 Tl 0.11142971379766 0.40290601919016 0.58451118118303 204.383 58 Tl 0.61142971379766 0.09709398080984 0.41548881881698 204.383 59 Tl 0.88857028620234 0.90290601919016 0.91548881881697 204.383 60 Tl 0.38857028620234 0.59709398080984 0.08451118118303 204.383 61 Tl 0.88857028620234 0.59709398080984 0.41548881881698 204.383 62 Tl 0.38857028620234 0.90290601919016 0.58451118118303 204.383 63 Tl 0.11142971379766 0.09709398080984 0.08451118118303 204.383 64 Tl 0.61142971379766 0.40290601919016 0.91548881881697 204.383 *65 Tl 0.60326092845236 0.29724740373716 0.64878478596167 204.383 66 Tl 0.10326092845236 0.20275259626284 0.35121521403833 204.383 67 Tl 0.39673907154764 0.79724740373716 0.85121521403833 204.383 68 Tl 0.89673907154764 0.70275259626284 0.14878478596167 204.383 69 Tl 0.39673907154764 0.70275259626284 0.35121521403833 204.383 70 Tl 0.89673907154764 0.79724740373716 0.64878478596167 204.383 71 Tl 0.60326092845236 0.20275259626284 0.14878478596167 204.383 72 Tl 0.10326092845236 0.29724740373716 0.85121521403833 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.299250970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.019953829999995 0.000000000000000 c 0.000000000000000 0.000000000000000 16.209116680000001 Atomic positions (fractional): *1 Cl 0.37035955575528 0.42735603033669 0.74142530820562 35.453 > 1 2 Cl 0.87035955575528 0.07264396966331 0.25857469179438 35.453 > 2 3 Cl 0.62964044424472 0.92735603033669 0.75857469179438 35.453 > 3 4 Cl 0.12964044424472 0.57264396966331 0.24142530820562 35.453 > 4 5 Cl 0.62964044424472 0.57264396966331 0.25857469179438 35.453 > 5 6 Cl 0.12964044424472 0.92735603033669 0.74142530820562 35.453 > 6 7 Cl 0.37035955575528 0.07264396966331 0.24142530820562 35.453 > 7 8 Cl 0.87035955575528 0.42735603033669 0.75857469179438 35.453 > 8 *9 Cl 0.92388695264016 0.20424977505060 0.52532823435428 35.453 > 9 10 Cl 0.42388695264016 0.29575022494940 0.47467176564572 35.453 > 10 11 Cl 0.07611304735984 0.70424977505060 0.97467176564572 35.453 > 11 12 Cl 0.57611304735984 0.79575022494940 0.02532823435428 35.453 > 12 13 Cl 0.07611304735984 0.79575022494940 0.47467176564572 35.453 > 13 14 Cl 0.57611304735984 0.70424977505060 0.52532823435428 35.453 > 14 15 Cl 0.92388695264016 0.29575022494940 0.02532823435428 35.453 > 15 16 Cl 0.42388695264016 0.20424977505060 0.97467176564572 35.453 > 16 *17 Cl 0.69888772783308 0.44791480952389 0.53623873388751 35.453 > 17 18 Cl 0.19888772783308 0.05208519047611 0.46376126611249 35.453 > 18 19 Cl 0.30111227216692 0.94791480952389 0.96376126611249 35.453 > 19 20 Cl 0.80111227216692 0.55208519047611 0.03623873388751 35.453 > 20 21 Cl 0.30111227216692 0.55208519047611 0.46376126611249 35.453 > 21 22 Cl 0.80111227216692 0.94791480952389 0.53623873388751 35.453 > 22 23 Cl 0.69888772783308 0.05208519047611 0.03623873388751 35.453 > 23 24 Cl 0.19888772783308 0.44791480952389 0.96376126611249 35.453 > 24 *25 Cl 0.18836313483271 0.23079528174755 0.68347152249835 35.453 > 25 26 Cl 0.68836313483272 0.26920471825245 0.31652847750165 35.453 > 26 27 Cl 0.81163686516728 0.73079528174755 0.81652847750165 35.453 > 27 28 Cl 0.31163686516729 0.76920471825245 0.18347152249835 35.453 > 28 29 Cl 0.81163686516728 0.76920471825245 0.31652847750165 35.453 > 29 30 Cl 0.31163686516729 0.73079528174755 0.68347152249835 35.453 > 30 31 Cl 0.18836313483271 0.26920471825245 0.18347152249835 35.453 > 31 32 Cl 0.68836313483272 0.23079528174755 0.81652847750165 35.453 > 32 *33 Cl 0.46614189425034 0.09276861557087 0.61782050264536 35.453 > 33 34 Cl 0.96614189425034 0.40723138442913 0.38217949735464 35.453 > 34 35 Cl 0.53385810574966 0.59276861557087 0.88217949735464 35.453 > 35 36 Cl 0.03385810574966 0.90723138442913 0.11782050264536 35.453 > 36 37 Cl 0.53385810574966 0.90723138442913 0.38217949735464 35.453 > 37 38 Cl 0.03385810574966 0.59276861557087 0.61782050264536 35.453 > 38 39 Cl 0.46614189425034 0.40723138442913 0.11782050264536 35.453 > 39 40 Cl 0.96614189425034 0.09276861557087 0.88217949735464 35.453 > 40 *41 Pd 0.19009338450912 0.14370897053241 0.57256484789015 106.420 > 41 42 Pd 0.69009338450912 0.35629102946759 0.42743515210985 106.420 > 42 43 Pd 0.80990661549088 0.64370897053241 0.92743515210985 106.420 > 43 44 Pd 0.30990661549088 0.85629102946759 0.07256484789015 106.420 > 44 45 Pd 0.80990661549088 0.85629102946759 0.42743515210985 106.420 > 45 46 Pd 0.30990661549088 0.64370897053241 0.57256484789015 106.420 > 46 47 Pd 0.19009338450912 0.35629102946759 0.07256484789015 106.420 > 47 48 Pd 0.69009338450912 0.14370897053241 0.92743515210985 106.420 > 48 *49 Tl 0.88016665782469 0.06393656990738 0.69224601211035 204.383 > 49 50 Tl 0.38016665782469 0.43606343009262 0.30775398788965 204.383 > 50 51 Tl 0.11983334217531 0.56393656990738 0.80775398788965 204.383 > 51 52 Tl 0.61983334217531 0.93606343009262 0.19224601211035 204.383 > 52 53 Tl 0.11983334217531 0.93606343009262 0.30775398788965 204.383 > 53 54 Tl 0.61983334217531 0.56393656990738 0.69224601211035 204.383 > 54 55 Tl 0.88016665782469 0.43606343009262 0.19224601211035 204.383 > 55 56 Tl 0.38016665782469 0.06393656990738 0.80775398788965 204.383 > 56 *57 Tl 0.11142971379766 0.40290601919016 0.58451118118303 204.383 > 57 58 Tl 0.61142971379766 0.09709398080984 0.41548881881698 204.383 > 58 59 Tl 0.88857028620234 0.90290601919016 0.91548881881697 204.383 > 59 60 Tl 0.38857028620234 0.59709398080984 0.08451118118303 204.383 > 60 61 Tl 0.88857028620234 0.59709398080984 0.41548881881698 204.383 > 61 62 Tl 0.38857028620234 0.90290601919016 0.58451118118303 204.383 > 62 63 Tl 0.11142971379766 0.09709398080984 0.08451118118303 204.383 > 63 64 Tl 0.61142971379766 0.40290601919016 0.91548881881697 204.383 > 64 *65 Tl 0.60326092845236 0.29724740373716 0.64878478596167 204.383 > 65 66 Tl 0.10326092845236 0.20275259626284 0.35121521403833 204.383 > 66 67 Tl 0.39673907154764 0.79724740373716 0.85121521403833 204.383 > 67 68 Tl 0.89673907154764 0.70275259626284 0.14878478596167 204.383 > 68 69 Tl 0.39673907154764 0.70275259626284 0.35121521403833 204.383 > 69 70 Tl 0.89673907154764 0.79724740373716 0.64878478596167 204.383 > 70 71 Tl 0.60326092845236 0.20275259626284 0.14878478596167 204.383 > 71 72 Tl 0.10326092845236 0.29724740373716 0.85121521403833 204.383 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.598501940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.019953829999995 0.000000000000000 c 0.000000000000000 0.000000000000000 16.209116680000001 Atomic positions (fractional): *1 Cl 0.18517977787764 0.42735603033669 0.74142530820562 35.453 > 1 2 Cl 0.68517977787764 0.42735603033669 0.74142530820562 35.453 > 1 3 Cl 0.43517977787764 0.07264396966331 0.25857469179438 35.453 > 2 4 Cl 0.93517977787764 0.07264396966331 0.25857469179438 35.453 > 2 5 Cl 0.31482022212236 0.92735603033669 0.75857469179438 35.453 > 3 6 Cl 0.81482022212236 0.92735603033669 0.75857469179438 35.453 > 3 7 Cl 0.06482022212236 0.57264396966331 0.24142530820562 35.453 > 4 8 Cl 0.56482022212236 0.57264396966331 0.24142530820562 35.453 > 4 9 Cl 0.31482022212236 0.57264396966331 0.25857469179438 35.453 > 5 10 Cl 0.81482022212236 0.57264396966331 0.25857469179438 35.453 > 5 11 Cl 0.06482022212236 0.92735603033669 0.74142530820562 35.453 > 6 12 Cl 0.56482022212236 0.92735603033669 0.74142530820562 35.453 > 6 13 Cl 0.18517977787764 0.07264396966331 0.24142530820562 35.453 > 7 14 Cl 0.68517977787764 0.07264396966331 0.24142530820562 35.453 > 7 15 Cl 0.43517977787764 0.42735603033669 0.75857469179438 35.453 > 8 16 Cl 0.93517977787764 0.42735603033669 0.75857469179438 35.453 > 8 *17 Cl 0.46194347632008 0.20424977505060 0.52532823435428 35.453 > 9 18 Cl 0.96194347632008 0.20424977505060 0.52532823435428 35.453 > 9 19 Cl 0.21194347632008 0.29575022494940 0.47467176564572 35.453 > 10 20 Cl 0.71194347632008 0.29575022494940 0.47467176564572 35.453 > 10 21 Cl 0.03805652367992 0.70424977505060 0.97467176564572 35.453 > 11 22 Cl 0.53805652367992 0.70424977505060 0.97467176564572 35.453 > 11 23 Cl 0.28805652367992 0.79575022494940 0.02532823435428 35.453 > 12 24 Cl 0.78805652367992 0.79575022494940 0.02532823435428 35.453 > 12 25 Cl 0.03805652367992 0.79575022494940 0.47467176564572 35.453 > 13 26 Cl 0.53805652367992 0.79575022494940 0.47467176564572 35.453 > 13 27 Cl 0.28805652367992 0.70424977505060 0.52532823435428 35.453 > 14 28 Cl 0.78805652367992 0.70424977505060 0.52532823435428 35.453 > 14 29 Cl 0.46194347632008 0.29575022494940 0.02532823435428 35.453 > 15 30 Cl 0.96194347632008 0.29575022494940 0.02532823435428 35.453 > 15 31 Cl 0.21194347632008 0.20424977505060 0.97467176564572 35.453 > 16 32 Cl 0.71194347632008 0.20424977505060 0.97467176564572 35.453 > 16 *33 Cl 0.34944386391654 0.44791480952389 0.53623873388751 35.453 > 17 34 Cl 0.84944386391654 0.44791480952389 0.53623873388751 35.453 > 17 35 Cl 0.09944386391654 0.05208519047611 0.46376126611249 35.453 > 18 36 Cl 0.59944386391654 0.05208519047611 0.46376126611249 35.453 > 18 37 Cl 0.15055613608346 0.94791480952389 0.96376126611249 35.453 > 19 38 Cl 0.65055613608346 0.94791480952389 0.96376126611249 35.453 > 19 39 Cl 0.40055613608346 0.55208519047611 0.03623873388751 35.453 > 20 40 Cl 0.90055613608346 0.55208519047611 0.03623873388751 35.453 > 20 41 Cl 0.15055613608346 0.55208519047611 0.46376126611249 35.453 > 21 42 Cl 0.65055613608346 0.55208519047611 0.46376126611249 35.453 > 21 43 Cl 0.40055613608346 0.94791480952389 0.53623873388751 35.453 > 22 44 Cl 0.90055613608346 0.94791480952389 0.53623873388751 35.453 > 22 45 Cl 0.34944386391654 0.05208519047611 0.03623873388751 35.453 > 23 46 Cl 0.84944386391654 0.05208519047611 0.03623873388751 35.453 > 23 47 Cl 0.09944386391654 0.44791480952389 0.96376126611249 35.453 > 24 48 Cl 0.59944386391654 0.44791480952389 0.96376126611249 35.453 > 24 *49 Cl 0.09418156741636 0.23079528174755 0.68347152249835 35.453 > 25 50 Cl 0.59418156741636 0.23079528174755 0.68347152249835 35.453 > 25 51 Cl 0.34418156741636 0.26920471825245 0.31652847750165 35.453 > 26 52 Cl 0.84418156741636 0.26920471825245 0.31652847750165 35.453 > 26 53 Cl 0.40581843258364 0.73079528174755 0.81652847750165 35.453 > 27 54 Cl 0.90581843258364 0.73079528174755 0.81652847750165 35.453 > 27 55 Cl 0.15581843258364 0.76920471825245 0.18347152249835 35.453 > 28 56 Cl 0.65581843258364 0.76920471825245 0.18347152249835 35.453 > 28 57 Cl 0.40581843258364 0.76920471825245 0.31652847750165 35.453 > 29 58 Cl 0.90581843258364 0.76920471825245 0.31652847750165 35.453 > 29 59 Cl 0.15581843258364 0.73079528174755 0.68347152249835 35.453 > 30 60 Cl 0.65581843258364 0.73079528174755 0.68347152249835 35.453 > 30 61 Cl 0.09418156741636 0.26920471825245 0.18347152249835 35.453 > 31 62 Cl 0.59418156741636 0.26920471825245 0.18347152249835 35.453 > 31 63 Cl 0.34418156741636 0.23079528174755 0.81652847750165 35.453 > 32 64 Cl 0.84418156741636 0.23079528174755 0.81652847750165 35.453 > 32 *65 Cl 0.23307094712517 0.09276861557087 0.61782050264536 35.453 > 33 66 Cl 0.73307094712517 0.09276861557087 0.61782050264536 35.453 > 33 67 Cl 0.48307094712517 0.40723138442913 0.38217949735464 35.453 > 34 68 Cl 0.98307094712517 0.40723138442913 0.38217949735464 35.453 > 34 69 Cl 0.26692905287483 0.59276861557087 0.88217949735464 35.453 > 35 70 Cl 0.76692905287483 0.59276861557087 0.88217949735464 35.453 > 35 71 Cl 0.01692905287483 0.90723138442913 0.11782050264536 35.453 > 36 72 Cl 0.51692905287483 0.90723138442913 0.11782050264536 35.453 > 36 73 Cl 0.26692905287483 0.90723138442913 0.38217949735464 35.453 > 37 74 Cl 0.76692905287483 0.90723138442913 0.38217949735464 35.453 > 37 75 Cl 0.01692905287483 0.59276861557087 0.61782050264536 35.453 > 38 76 Cl 0.51692905287483 0.59276861557087 0.61782050264536 35.453 > 38 77 Cl 0.23307094712517 0.40723138442913 0.11782050264536 35.453 > 39 78 Cl 0.73307094712517 0.40723138442913 0.11782050264536 35.453 > 39 79 Cl 0.48307094712517 0.09276861557087 0.88217949735464 35.453 > 40 80 Cl 0.98307094712517 0.09276861557087 0.88217949735464 35.453 > 40 *81 Pd 0.09504669225456 0.14370897053241 0.57256484789015 106.420 > 41 82 Pd 0.59504669225456 0.14370897053241 0.57256484789015 106.420 > 41 83 Pd 0.34504669225456 0.35629102946759 0.42743515210985 106.420 > 42 84 Pd 0.84504669225456 0.35629102946759 0.42743515210985 106.420 > 42 85 Pd 0.40495330774544 0.64370897053241 0.92743515210985 106.420 > 43 86 Pd 0.90495330774544 0.64370897053241 0.92743515210985 106.420 > 43 87 Pd 0.15495330774544 0.85629102946759 0.07256484789015 106.420 > 44 88 Pd 0.65495330774544 0.85629102946759 0.07256484789015 106.420 > 44 89 Pd 0.40495330774544 0.85629102946759 0.42743515210985 106.420 > 45 90 Pd 0.90495330774544 0.85629102946759 0.42743515210985 106.420 > 45 91 Pd 0.15495330774544 0.64370897053241 0.57256484789015 106.420 > 46 92 Pd 0.65495330774544 0.64370897053241 0.57256484789015 106.420 > 46 93 Pd 0.09504669225456 0.35629102946759 0.07256484789015 106.420 > 47 94 Pd 0.59504669225456 0.35629102946759 0.07256484789015 106.420 > 47 95 Pd 0.34504669225456 0.14370897053241 0.92743515210985 106.420 > 48 96 Pd 0.84504669225456 0.14370897053241 0.92743515210985 106.420 > 48 *97 Tl 0.44008332891234 0.06393656990738 0.69224601211035 204.383 > 49 98 Tl 0.94008332891234 0.06393656990738 0.69224601211035 204.383 > 49 99 Tl 0.19008332891234 0.43606343009262 0.30775398788965 204.383 > 50 100 Tl 0.69008332891234 0.43606343009262 0.30775398788965 204.383 > 50 101 Tl 0.05991667108766 0.56393656990738 0.80775398788965 204.383 > 51 102 Tl 0.55991667108766 0.56393656990738 0.80775398788965 204.383 > 51 103 Tl 0.30991667108766 0.93606343009262 0.19224601211035 204.383 > 52 104 Tl 0.80991667108766 0.93606343009262 0.19224601211035 204.383 > 52 105 Tl 0.05991667108766 0.93606343009262 0.30775398788965 204.383 > 53 106 Tl 0.55991667108766 0.93606343009262 0.30775398788965 204.383 > 53 107 Tl 0.30991667108766 0.56393656990738 0.69224601211035 204.383 > 54 108 Tl 0.80991667108766 0.56393656990738 0.69224601211035 204.383 > 54 109 Tl 0.44008332891234 0.43606343009262 0.19224601211035 204.383 > 55 110 Tl 0.94008332891234 0.43606343009262 0.19224601211035 204.383 > 55 111 Tl 0.19008332891234 0.06393656990738 0.80775398788965 204.383 > 56 112 Tl 0.69008332891234 0.06393656990738 0.80775398788965 204.383 > 56 *113 Tl 0.05571485689883 0.40290601919016 0.58451118118303 204.383 > 57 114 Tl 0.55571485689883 0.40290601919016 0.58451118118303 204.383 > 57 115 Tl 0.30571485689883 0.09709398080984 0.41548881881698 204.383 > 58 116 Tl 0.80571485689883 0.09709398080984 0.41548881881698 204.383 > 58 117 Tl 0.44428514310117 0.90290601919016 0.91548881881697 204.383 > 59 118 Tl 0.94428514310117 0.90290601919016 0.91548881881697 204.383 > 59 119 Tl 0.19428514310117 0.59709398080984 0.08451118118303 204.383 > 60 120 Tl 0.69428514310117 0.59709398080984 0.08451118118303 204.383 > 60 121 Tl 0.44428514310117 0.59709398080984 0.41548881881698 204.383 > 61 122 Tl 0.94428514310117 0.59709398080984 0.41548881881698 204.383 > 61 123 Tl 0.19428514310117 0.90290601919016 0.58451118118303 204.383 > 62 124 Tl 0.69428514310117 0.90290601919016 0.58451118118303 204.383 > 62 125 Tl 0.05571485689883 0.09709398080984 0.08451118118303 204.383 > 63 126 Tl 0.55571485689883 0.09709398080984 0.08451118118303 204.383 > 63 127 Tl 0.30571485689883 0.40290601919016 0.91548881881697 204.383 > 64 128 Tl 0.80571485689883 0.40290601919016 0.91548881881697 204.383 > 64 *129 Tl 0.30163046422618 0.29724740373716 0.64878478596167 204.383 > 65 130 Tl 0.80163046422618 0.29724740373716 0.64878478596167 204.383 > 65 131 Tl 0.05163046422618 0.20275259626284 0.35121521403833 204.383 > 66 132 Tl 0.55163046422618 0.20275259626284 0.35121521403833 204.383 > 66 133 Tl 0.19836953577382 0.79724740373716 0.85121521403833 204.383 > 67 134 Tl 0.69836953577382 0.79724740373716 0.85121521403833 204.383 > 67 135 Tl 0.44836953577382 0.70275259626284 0.14878478596167 204.383 > 68 136 Tl 0.94836953577382 0.70275259626284 0.14878478596167 204.383 > 68 137 Tl 0.19836953577382 0.70275259626284 0.35121521403833 204.383 > 69 138 Tl 0.69836953577382 0.70275259626284 0.35121521403833 204.383 > 69 139 Tl 0.44836953577382 0.79724740373716 0.64878478596167 204.383 > 70 140 Tl 0.94836953577382 0.79724740373716 0.64878478596167 204.383 > 70 141 Tl 0.30163046422618 0.20275259626284 0.14878478596167 204.383 > 71 142 Tl 0.80163046422618 0.20275259626284 0.14878478596167 204.383 > 71 143 Tl 0.05163046422618 0.29724740373716 0.85121521403833 204.383 > 72 144 Tl 0.55163046422618 0.29724740373716 0.85121521403833 204.383 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5860052 0.0000000 0.0000000 0.0000000 5.3277640 0.0000000 0.0000000 0.0000000 6.0720475 -------------------------- Born effective charges -------------------------- 1 Cl -1.9967897 0.0336251 0.2391023 0.0401192 -2.0334872 -0.2283871 0.2013130 -0.1651740 -1.7847633 2 Cl -1.9967897 -0.0336251 -0.2391023 -0.0401192 -2.0334872 -0.2283871 -0.2013130 -0.1651740 -1.7847633 3 Cl -1.9967897 -0.0336251 0.2391023 -0.0401192 -2.0334872 0.2283871 0.2013130 0.1651740 -1.7847633 4 Cl -1.9967897 0.0336251 -0.2391023 0.0401192 -2.0334872 0.2283871 -0.2013130 0.1651740 -1.7847633 5 Cl -1.9967897 0.0336251 0.2391023 0.0401192 -2.0334872 -0.2283871 0.2013130 -0.1651740 -1.7847633 6 Cl -1.9967897 -0.0336251 -0.2391023 -0.0401192 -2.0334872 -0.2283871 -0.2013130 -0.1651740 -1.7847633 7 Cl -1.9967897 -0.0336251 0.2391023 -0.0401192 -2.0334872 0.2283871 0.2013130 0.1651740 -1.7847633 8 Cl -1.9967897 0.0336251 -0.2391023 0.0401192 -2.0334872 0.2283871 -0.2013130 0.1651740 -1.7847633 9 Cl -1.5135029 0.0879726 0.0457352 0.1883702 -0.7311837 0.2383441 -0.0363364 0.1613562 -1.2972199 10 Cl -1.5135029 -0.0879726 -0.0457352 -0.1883702 -0.7311837 0.2383441 0.0363364 0.1613562 -1.2972199 11 Cl -1.5135029 -0.0879726 0.0457352 -0.1883702 -0.7311837 -0.2383441 -0.0363364 -0.1613562 -1.2972199 12 Cl -1.5135029 0.0879726 -0.0457352 0.1883702 -0.7311837 -0.2383441 0.0363364 -0.1613562 -1.2972199 13 Cl -1.5135029 0.0879726 0.0457352 0.1883702 -0.7311837 0.2383441 -0.0363364 0.1613562 -1.2972199 14 Cl -1.5135029 -0.0879726 -0.0457352 -0.1883702 -0.7311837 0.2383441 0.0363364 0.1613562 -1.2972199 15 Cl -1.5135029 -0.0879726 0.0457352 -0.1883702 -0.7311837 -0.2383441 -0.0363364 -0.1613562 -1.2972199 16 Cl -1.5135029 0.0879726 -0.0457352 0.1883702 -0.7311837 -0.2383441 0.0363364 -0.1613562 -1.2972199 17 Cl -0.7589788 -0.0312832 -0.0919594 -0.1119365 -1.4389348 -0.2093674 -0.0780146 -0.2114039 -1.6967320 18 Cl -0.7589788 0.0312832 0.0919594 0.1119365 -1.4389348 -0.2093674 0.0780146 -0.2114039 -1.6967320 19 Cl -0.7589788 0.0312832 -0.0919594 0.1119365 -1.4389348 0.2093674 -0.0780146 0.2114039 -1.6967320 20 Cl -0.7589788 -0.0312832 0.0919594 -0.1119365 -1.4389348 0.2093674 0.0780146 0.2114039 -1.6967320 21 Cl -0.7589788 -0.0312832 -0.0919594 -0.1119365 -1.4389348 -0.2093674 -0.0780146 -0.2114039 -1.6967320 22 Cl -0.7589788 0.0312832 0.0919594 0.1119365 -1.4389348 -0.2093674 0.0780146 -0.2114039 -1.6967320 23 Cl -0.7589788 0.0312832 -0.0919594 0.1119365 -1.4389348 0.2093674 -0.0780146 0.2114039 -1.6967320 24 Cl -0.7589788 -0.0312832 0.0919594 -0.1119365 -1.4389348 0.2093674 0.0780146 0.2114039 -1.6967320 25 Cl -0.7568471 -0.2292969 0.0912496 -0.2341867 -1.4130624 -0.0826283 -0.0175137 -0.4170082 -1.1750708 26 Cl -0.7568471 0.2292969 -0.0912496 0.2341867 -1.4130624 -0.0826283 0.0175137 -0.4170082 -1.1750708 27 Cl -0.7568471 0.2292969 0.0912496 0.2341867 -1.4130624 0.0826283 -0.0175137 0.4170082 -1.1750708 28 Cl -0.7568471 -0.2292969 -0.0912496 -0.2341867 -1.4130624 0.0826283 0.0175137 0.4170082 -1.1750708 29 Cl -0.7568471 -0.2292969 0.0912496 -0.2341867 -1.4130624 -0.0826283 -0.0175137 -0.4170082 -1.1750708 30 Cl -0.7568471 0.2292969 -0.0912496 0.2341867 -1.4130624 -0.0826283 0.0175137 -0.4170082 -1.1750708 31 Cl -0.7568471 0.2292969 0.0912496 0.2341867 -1.4130624 0.0826283 -0.0175137 0.4170082 -1.1750708 32 Cl -0.7568471 -0.2292969 -0.0912496 -0.2341867 -1.4130624 0.0826283 0.0175137 0.4170082 -1.1750708 33 Cl -1.3412911 0.2068818 -0.1278647 0.2652588 -1.2395031 0.3151193 -0.0944270 0.2110332 -1.2325475 34 Cl -1.3412911 -0.2068818 0.1278647 -0.2652588 -1.2395031 0.3151193 0.0944270 0.2110332 -1.2325475 35 Cl -1.3412911 -0.2068818 -0.1278647 -0.2652588 -1.2395031 -0.3151193 -0.0944270 -0.2110332 -1.2325475 36 Cl -1.3412911 0.2068818 0.1278647 0.2652588 -1.2395031 -0.3151193 0.0944270 -0.2110332 -1.2325475 37 Cl -1.3412911 0.2068818 -0.1278647 0.2652588 -1.2395031 0.3151193 -0.0944270 0.2110332 -1.2325475 38 Cl -1.3412911 -0.2068818 0.1278647 -0.2652588 -1.2395031 0.3151193 0.0944270 0.2110332 -1.2325475 39 Cl -1.3412911 -0.2068818 -0.1278647 -0.2652588 -1.2395031 -0.3151193 -0.0944270 -0.2110332 -1.2325475 40 Cl -1.3412911 0.2068818 0.1278647 0.2652588 -1.2395031 -0.3151193 0.0944270 -0.2110332 -1.2325475 41 Pd 0.9422387 -0.7003610 0.5196710 -0.6773411 0.6901769 0.5049109 0.5673259 0.7603080 0.8756853 42 Pd 0.9422387 0.7003610 -0.5196710 0.6773411 0.6901769 0.5049109 -0.5673259 0.7603080 0.8756853 43 Pd 0.9422387 0.7003610 0.5196710 0.6773411 0.6901769 -0.5049109 0.5673259 -0.7603080 0.8756853 44 Pd 0.9422387 -0.7003610 -0.5196710 -0.6773411 0.6901769 -0.5049109 -0.5673259 -0.7603080 0.8756853 45 Pd 0.9422387 -0.7003610 0.5196710 -0.6773411 0.6901769 0.5049109 0.5673259 0.7603080 0.8756853 46 Pd 0.9422387 0.7003610 -0.5196710 0.6773411 0.6901769 0.5049109 -0.5673259 0.7603080 0.8756853 47 Pd 0.9422387 0.7003610 0.5196710 0.6773411 0.6901769 -0.5049109 0.5673259 -0.7603080 0.8756853 48 Pd 0.9422387 -0.7003610 -0.5196710 -0.6773411 0.6901769 -0.5049109 -0.5673259 -0.7603080 0.8756853 49 Tl 1.8453172 0.2413985 -0.1820548 0.1392734 2.0632157 -0.1892037 0.0079198 -0.3875626 2.0384180 50 Tl 1.8453172 -0.2413985 0.1820548 -0.1392734 2.0632157 -0.1892037 -0.0079198 -0.3875626 2.0384180 51 Tl 1.8453172 -0.2413985 -0.1820548 -0.1392734 2.0632157 0.1892037 0.0079198 0.3875626 2.0384180 52 Tl 1.8453172 0.2413985 0.1820548 0.1392734 2.0632157 0.1892037 -0.0079198 0.3875626 2.0384180 53 Tl 1.8453172 0.2413985 -0.1820548 0.1392734 2.0632157 -0.1892037 0.0079198 -0.3875626 2.0384180 54 Tl 1.8453172 -0.2413985 0.1820548 -0.1392734 2.0632157 -0.1892037 -0.0079198 -0.3875626 2.0384180 55 Tl 1.8453172 -0.2413985 -0.1820548 -0.1392734 2.0632157 0.1892037 0.0079198 0.3875626 2.0384180 56 Tl 1.8453172 0.2413985 0.1820548 0.1392734 2.0632157 0.1892037 -0.0079198 0.3875626 2.0384180 57 Tl 1.8138035 -0.2647661 0.2365262 -0.0817560 2.1252855 -0.0846915 0.1964648 0.0217995 1.9580283 58 Tl 1.8138035 0.2647661 -0.2365262 0.0817560 2.1252855 -0.0846915 -0.1964648 0.0217995 1.9580283 59 Tl 1.8138035 0.2647661 0.2365262 0.0817560 2.1252855 0.0846915 0.1964648 -0.0217995 1.9580283 60 Tl 1.8138035 -0.2647661 -0.2365262 -0.0817560 2.1252855 0.0846915 -0.1964648 -0.0217995 1.9580283 61 Tl 1.8138035 -0.2647661 0.2365262 -0.0817560 2.1252855 -0.0846915 0.1964648 0.0217995 1.9580283 62 Tl 1.8138035 0.2647661 -0.2365262 0.0817560 2.1252855 -0.0846915 -0.1964648 0.0217995 1.9580283 63 Tl 1.8138035 0.2647661 0.2365262 0.0817560 2.1252855 0.0846915 0.1964648 -0.0217995 1.9580283 64 Tl 1.8138035 -0.2647661 -0.2365262 -0.0817560 2.1252855 0.0846915 -0.1964648 -0.0217995 1.9580283 65 Tl 1.7660502 0.1325295 -0.1713167 0.0344980 1.9774930 0.0137543 0.0658101 -0.0905591 2.3142019 66 Tl 1.7660502 -0.1325295 0.1713167 -0.0344980 1.9774930 0.0137543 -0.0658101 -0.0905591 2.3142019 67 Tl 1.7660502 -0.1325295 -0.1713167 -0.0344980 1.9774930 -0.0137543 0.0658101 0.0905591 2.3142019 68 Tl 1.7660502 0.1325295 0.1713167 0.0344980 1.9774930 -0.0137543 -0.0658101 0.0905591 2.3142019 69 Tl 1.7660502 0.1325295 -0.1713167 0.0344980 1.9774930 0.0137543 0.0658101 -0.0905591 2.3142019 70 Tl 1.7660502 -0.1325295 0.1713167 -0.0344980 1.9774930 0.0137543 -0.0658101 -0.0905591 2.3142019 71 Tl 1.7660502 -0.1325295 -0.1713167 -0.0344980 1.9774930 -0.0137543 0.0658101 0.0905591 2.3142019 72 Tl 1.7660502 0.1325295 0.1713167 0.0344980 1.9774930 -0.0137543 -0.0658101 0.0905591 2.3142019 ---------------------------------------------------------------------------- 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: 46872/46872 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) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 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) 233 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 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) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 52 (1) Compute compressed projector. (1) Use standard solver. (1) 34 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, 5913), 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, 1278), data: False |-- (1296, 34), data: (1296, 52) @ (52, 34) |-- (296, 278), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1120 - Time: 2.390 Solver_block: 200 / 1120 - Time: 1.990 Solver_block: 300 / 1120 - Time: 2.061 Solver_block: 400 / 1120 - Time: 2.061 Solver_block: 500 / 1120 - Time: 2.107 Solver_block: 600 / 1120 - Time: 2.033 Solver_block: 700 / 1120 - Time: 1.769 Solver_block: 800 / 1120 - Time: 1.710 Solver_block: 900 / 1120 - Time: 1.715 Solver_block: 1000 / 1120 - Time: 1.983 Solver_block: 1100 / 1120 - Time: 3.191 Solver_block: 1120 / 1120 - Time: 0.511 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 24.602 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 46872/46872 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) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 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) 233 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 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) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 52 (1) Compute compressed projector. (1) Use standard solver. (1) 34 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, 5913), 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, 1278), data: False |-- (1296, 34), data: (1296, 52) @ (52, 34) |-- (296, 278), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:11:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:11:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.299250970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.019953829999995 0.000000000000000 c 0.000000000000000 0.000000000000000 16.209116680000001 Atomic positions (fractional): 1 Cl 0.37035955575528 0.42735603033669 0.74142530820562 35.453 2 Cl 0.87035955575528 0.07264396966331 0.25857469179438 35.453 3 Cl 0.62964044424472 0.92735603033669 0.75857469179438 35.453 4 Cl 0.12964044424472 0.57264396966331 0.24142530820562 35.453 5 Cl 0.62964044424472 0.57264396966331 0.25857469179438 35.453 6 Cl 0.12964044424472 0.92735603033669 0.74142530820562 35.453 7 Cl 0.37035955575528 0.07264396966331 0.24142530820562 35.453 8 Cl 0.87035955575528 0.42735603033669 0.75857469179438 35.453 9 Cl 0.92388695264016 0.20424977505060 0.52532823435428 35.453 10 Cl 0.42388695264016 0.29575022494940 0.47467176564572 35.453 11 Cl 0.07611304735984 0.70424977505060 0.97467176564572 35.453 12 Cl 0.57611304735984 0.79575022494940 0.02532823435428 35.453 13 Cl 0.07611304735984 0.79575022494940 0.47467176564572 35.453 14 Cl 0.57611304735984 0.70424977505060 0.52532823435428 35.453 15 Cl 0.92388695264016 0.29575022494940 0.02532823435428 35.453 16 Cl 0.42388695264016 0.20424977505060 0.97467176564572 35.453 17 Cl 0.69888772783308 0.44791480952389 0.53623873388751 35.453 18 Cl 0.19888772783308 0.05208519047611 0.46376126611249 35.453 19 Cl 0.30111227216692 0.94791480952389 0.96376126611249 35.453 20 Cl 0.80111227216692 0.55208519047611 0.03623873388751 35.453 21 Cl 0.30111227216692 0.55208519047611 0.46376126611249 35.453 22 Cl 0.80111227216692 0.94791480952389 0.53623873388751 35.453 23 Cl 0.69888772783308 0.05208519047611 0.03623873388751 35.453 24 Cl 0.19888772783308 0.44791480952389 0.96376126611249 35.453 25 Cl 0.18836313483271 0.23079528174755 0.68347152249835 35.453 26 Cl 0.68836313483272 0.26920471825245 0.31652847750165 35.453 27 Cl 0.81163686516728 0.73079528174755 0.81652847750165 35.453 28 Cl 0.31163686516729 0.76920471825245 0.18347152249835 35.453 29 Cl 0.81163686516728 0.76920471825245 0.31652847750165 35.453 30 Cl 0.31163686516729 0.73079528174755 0.68347152249835 35.453 31 Cl 0.18836313483271 0.26920471825245 0.18347152249835 35.453 32 Cl 0.68836313483272 0.23079528174755 0.81652847750165 35.453 33 Cl 0.46614189425034 0.09276861557087 0.61782050264536 35.453 34 Cl 0.96614189425034 0.40723138442913 0.38217949735464 35.453 35 Cl 0.53385810574966 0.59276861557087 0.88217949735464 35.453 36 Cl 0.03385810574966 0.90723138442913 0.11782050264536 35.453 37 Cl 0.53385810574966 0.90723138442913 0.38217949735464 35.453 38 Cl 0.03385810574966 0.59276861557087 0.61782050264536 35.453 39 Cl 0.46614189425034 0.40723138442913 0.11782050264536 35.453 40 Cl 0.96614189425034 0.09276861557087 0.88217949735464 35.453 41 Pd 0.19009338450912 0.14370897053241 0.57256484789015 106.420 42 Pd 0.69009338450912 0.35629102946759 0.42743515210985 106.420 43 Pd 0.80990661549088 0.64370897053241 0.92743515210985 106.420 44 Pd 0.30990661549088 0.85629102946759 0.07256484789015 106.420 45 Pd 0.80990661549088 0.85629102946759 0.42743515210985 106.420 46 Pd 0.30990661549088 0.64370897053241 0.57256484789015 106.420 47 Pd 0.19009338450912 0.35629102946759 0.07256484789015 106.420 48 Pd 0.69009338450912 0.14370897053241 0.92743515210985 106.420 49 Tl 0.88016665782469 0.06393656990738 0.69224601211035 204.383 50 Tl 0.38016665782469 0.43606343009262 0.30775398788965 204.383 51 Tl 0.11983334217531 0.56393656990738 0.80775398788965 204.383 52 Tl 0.61983334217531 0.93606343009262 0.19224601211035 204.383 53 Tl 0.11983334217531 0.93606343009262 0.30775398788965 204.383 54 Tl 0.61983334217531 0.56393656990738 0.69224601211035 204.383 55 Tl 0.88016665782469 0.43606343009262 0.19224601211035 204.383 56 Tl 0.38016665782469 0.06393656990738 0.80775398788965 204.383 57 Tl 0.11142971379766 0.40290601919016 0.58451118118303 204.383 58 Tl 0.61142971379766 0.09709398080984 0.41548881881698 204.383 59 Tl 0.88857028620234 0.90290601919016 0.91548881881697 204.383 60 Tl 0.38857028620234 0.59709398080984 0.08451118118303 204.383 61 Tl 0.88857028620234 0.59709398080984 0.41548881881698 204.383 62 Tl 0.38857028620234 0.90290601919016 0.58451118118303 204.383 63 Tl 0.11142971379766 0.09709398080984 0.08451118118303 204.383 64 Tl 0.61142971379766 0.40290601919016 0.91548881881697 204.383 65 Tl 0.60326092845236 0.29724740373716 0.64878478596167 204.383 66 Tl 0.10326092845236 0.20275259626284 0.35121521403833 204.383 67 Tl 0.39673907154764 0.79724740373716 0.85121521403833 204.383 68 Tl 0.89673907154764 0.70275259626284 0.14878478596167 204.383 69 Tl 0.39673907154764 0.70275259626284 0.35121521403833 204.383 70 Tl 0.89673907154764 0.79724740373716 0.64878478596167 204.383 71 Tl 0.60326092845236 0.20275259626284 0.14878478596167 204.383 72 Tl 0.10326092845236 0.29724740373716 0.85121521403833 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.598501940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.019953829999995 0.000000000000000 c 0.000000000000000 0.000000000000000 16.209116680000001 Atomic positions (fractional): 1 Cl 0.18517977787764 0.42735603033669 0.74142530820562 35.453 > 1 2 Cl 0.68517977787764 0.42735603033669 0.74142530820562 35.453 > 1 3 Cl 0.43517977787764 0.07264396966331 0.25857469179438 35.453 > 3 4 Cl 0.93517977787764 0.07264396966331 0.25857469179438 35.453 > 3 5 Cl 0.31482022212236 0.92735603033669 0.75857469179438 35.453 > 5 6 Cl 0.81482022212236 0.92735603033669 0.75857469179438 35.453 > 5 7 Cl 0.06482022212236 0.57264396966331 0.24142530820562 35.453 > 7 8 Cl 0.56482022212236 0.57264396966331 0.24142530820562 35.453 > 7 9 Cl 0.31482022212236 0.57264396966331 0.25857469179438 35.453 > 9 10 Cl 0.81482022212236 0.57264396966331 0.25857469179438 35.453 > 9 11 Cl 0.06482022212236 0.92735603033669 0.74142530820562 35.453 > 11 12 Cl 0.56482022212236 0.92735603033669 0.74142530820562 35.453 > 11 13 Cl 0.18517977787764 0.07264396966331 0.24142530820562 35.453 > 13 14 Cl 0.68517977787764 0.07264396966331 0.24142530820562 35.453 > 13 15 Cl 0.43517977787764 0.42735603033669 0.75857469179438 35.453 > 15 16 Cl 0.93517977787764 0.42735603033669 0.75857469179438 35.453 > 15 17 Cl 0.46194347632008 0.20424977505060 0.52532823435428 35.453 > 17 18 Cl 0.96194347632008 0.20424977505060 0.52532823435428 35.453 > 17 19 Cl 0.21194347632008 0.29575022494940 0.47467176564572 35.453 > 19 20 Cl 0.71194347632008 0.29575022494940 0.47467176564572 35.453 > 19 21 Cl 0.03805652367992 0.70424977505060 0.97467176564572 35.453 > 21 22 Cl 0.53805652367992 0.70424977505060 0.97467176564572 35.453 > 21 23 Cl 0.28805652367992 0.79575022494940 0.02532823435428 35.453 > 23 24 Cl 0.78805652367992 0.79575022494940 0.02532823435428 35.453 > 23 25 Cl 0.03805652367992 0.79575022494940 0.47467176564572 35.453 > 25 26 Cl 0.53805652367992 0.79575022494940 0.47467176564572 35.453 > 25 27 Cl 0.28805652367992 0.70424977505060 0.52532823435428 35.453 > 27 28 Cl 0.78805652367992 0.70424977505060 0.52532823435428 35.453 > 27 29 Cl 0.46194347632008 0.29575022494940 0.02532823435428 35.453 > 29 30 Cl 0.96194347632008 0.29575022494940 0.02532823435428 35.453 > 29 31 Cl 0.21194347632008 0.20424977505060 0.97467176564572 35.453 > 31 32 Cl 0.71194347632008 0.20424977505060 0.97467176564572 35.453 > 31 33 Cl 0.34944386391654 0.44791480952389 0.53623873388751 35.453 > 33 34 Cl 0.84944386391654 0.44791480952389 0.53623873388751 35.453 > 33 35 Cl 0.09944386391654 0.05208519047611 0.46376126611249 35.453 > 35 36 Cl 0.59944386391654 0.05208519047611 0.46376126611249 35.453 > 35 37 Cl 0.15055613608346 0.94791480952389 0.96376126611249 35.453 > 37 38 Cl 0.65055613608346 0.94791480952389 0.96376126611249 35.453 > 37 39 Cl 0.40055613608346 0.55208519047611 0.03623873388751 35.453 > 39 40 Cl 0.90055613608346 0.55208519047611 0.03623873388751 35.453 > 39 41 Cl 0.15055613608346 0.55208519047611 0.46376126611249 35.453 > 41 42 Cl 0.65055613608346 0.55208519047611 0.46376126611249 35.453 > 41 43 Cl 0.40055613608346 0.94791480952389 0.53623873388751 35.453 > 43 44 Cl 0.90055613608346 0.94791480952389 0.53623873388751 35.453 > 43 45 Cl 0.34944386391654 0.05208519047611 0.03623873388751 35.453 > 45 46 Cl 0.84944386391654 0.05208519047611 0.03623873388751 35.453 > 45 47 Cl 0.09944386391654 0.44791480952389 0.96376126611249 35.453 > 47 48 Cl 0.59944386391654 0.44791480952389 0.96376126611249 35.453 > 47 49 Cl 0.09418156741636 0.23079528174755 0.68347152249835 35.453 > 49 50 Cl 0.59418156741636 0.23079528174755 0.68347152249835 35.453 > 49 51 Cl 0.34418156741636 0.26920471825245 0.31652847750165 35.453 > 51 52 Cl 0.84418156741636 0.26920471825245 0.31652847750165 35.453 > 51 53 Cl 0.40581843258364 0.73079528174755 0.81652847750165 35.453 > 53 54 Cl 0.90581843258364 0.73079528174755 0.81652847750165 35.453 > 53 55 Cl 0.15581843258364 0.76920471825245 0.18347152249835 35.453 > 55 56 Cl 0.65581843258364 0.76920471825245 0.18347152249835 35.453 > 55 57 Cl 0.40581843258364 0.76920471825245 0.31652847750165 35.453 > 57 58 Cl 0.90581843258364 0.76920471825245 0.31652847750165 35.453 > 57 59 Cl 0.15581843258364 0.73079528174755 0.68347152249835 35.453 > 59 60 Cl 0.65581843258364 0.73079528174755 0.68347152249835 35.453 > 59 61 Cl 0.09418156741636 0.26920471825245 0.18347152249835 35.453 > 61 62 Cl 0.59418156741636 0.26920471825245 0.18347152249835 35.453 > 61 63 Cl 0.34418156741636 0.23079528174755 0.81652847750165 35.453 > 63 64 Cl 0.84418156741636 0.23079528174755 0.81652847750165 35.453 > 63 65 Cl 0.23307094712517 0.09276861557087 0.61782050264536 35.453 > 65 66 Cl 0.73307094712517 0.09276861557087 0.61782050264536 35.453 > 65 67 Cl 0.48307094712517 0.40723138442913 0.38217949735464 35.453 > 67 68 Cl 0.98307094712517 0.40723138442913 0.38217949735464 35.453 > 67 69 Cl 0.26692905287483 0.59276861557087 0.88217949735464 35.453 > 69 70 Cl 0.76692905287483 0.59276861557087 0.88217949735464 35.453 > 69 71 Cl 0.01692905287483 0.90723138442913 0.11782050264536 35.453 > 71 72 Cl 0.51692905287483 0.90723138442913 0.11782050264536 35.453 > 71 73 Cl 0.26692905287483 0.90723138442913 0.38217949735464 35.453 > 73 74 Cl 0.76692905287483 0.90723138442913 0.38217949735464 35.453 > 73 75 Cl 0.01692905287483 0.59276861557087 0.61782050264536 35.453 > 75 76 Cl 0.51692905287483 0.59276861557087 0.61782050264536 35.453 > 75 77 Cl 0.23307094712517 0.40723138442913 0.11782050264536 35.453 > 77 78 Cl 0.73307094712517 0.40723138442913 0.11782050264536 35.453 > 77 79 Cl 0.48307094712517 0.09276861557087 0.88217949735464 35.453 > 79 80 Cl 0.98307094712517 0.09276861557087 0.88217949735464 35.453 > 79 81 Pd 0.09504669225456 0.14370897053241 0.57256484789015 106.420 > 81 82 Pd 0.59504669225456 0.14370897053241 0.57256484789015 106.420 > 81 83 Pd 0.34504669225456 0.35629102946759 0.42743515210985 106.420 > 83 84 Pd 0.84504669225456 0.35629102946759 0.42743515210985 106.420 > 83 85 Pd 0.40495330774544 0.64370897053241 0.92743515210985 106.420 > 85 86 Pd 0.90495330774544 0.64370897053241 0.92743515210985 106.420 > 85 87 Pd 0.15495330774544 0.85629102946759 0.07256484789015 106.420 > 87 88 Pd 0.65495330774544 0.85629102946759 0.07256484789015 106.420 > 87 89 Pd 0.40495330774544 0.85629102946759 0.42743515210985 106.420 > 89 90 Pd 0.90495330774544 0.85629102946759 0.42743515210985 106.420 > 89 91 Pd 0.15495330774544 0.64370897053241 0.57256484789015 106.420 > 91 92 Pd 0.65495330774544 0.64370897053241 0.57256484789015 106.420 > 91 93 Pd 0.09504669225456 0.35629102946759 0.07256484789015 106.420 > 93 94 Pd 0.59504669225456 0.35629102946759 0.07256484789015 106.420 > 93 95 Pd 0.34504669225456 0.14370897053241 0.92743515210985 106.420 > 95 96 Pd 0.84504669225456 0.14370897053241 0.92743515210985 106.420 > 95 97 Tl 0.44008332891234 0.06393656990738 0.69224601211035 204.383 > 97 98 Tl 0.94008332891234 0.06393656990738 0.69224601211035 204.383 > 97 99 Tl 0.19008332891234 0.43606343009262 0.30775398788965 204.383 > 99 100 Tl 0.69008332891234 0.43606343009262 0.30775398788965 204.383 > 99 101 Tl 0.05991667108766 0.56393656990738 0.80775398788965 204.383 > 101 102 Tl 0.55991667108766 0.56393656990738 0.80775398788965 204.383 > 101 103 Tl 0.30991667108766 0.93606343009262 0.19224601211035 204.383 > 103 104 Tl 0.80991667108766 0.93606343009262 0.19224601211035 204.383 > 103 105 Tl 0.05991667108766 0.93606343009262 0.30775398788965 204.383 > 105 106 Tl 0.55991667108766 0.93606343009262 0.30775398788965 204.383 > 105 107 Tl 0.30991667108766 0.56393656990738 0.69224601211035 204.383 > 107 108 Tl 0.80991667108766 0.56393656990738 0.69224601211035 204.383 > 107 109 Tl 0.44008332891234 0.43606343009262 0.19224601211035 204.383 > 109 110 Tl 0.94008332891234 0.43606343009262 0.19224601211035 204.383 > 109 111 Tl 0.19008332891234 0.06393656990738 0.80775398788965 204.383 > 111 112 Tl 0.69008332891234 0.06393656990738 0.80775398788965 204.383 > 111 113 Tl 0.05571485689883 0.40290601919016 0.58451118118303 204.383 > 113 114 Tl 0.55571485689883 0.40290601919016 0.58451118118303 204.383 > 113 115 Tl 0.30571485689883 0.09709398080984 0.41548881881698 204.383 > 115 116 Tl 0.80571485689883 0.09709398080984 0.41548881881698 204.383 > 115 117 Tl 0.44428514310117 0.90290601919016 0.91548881881697 204.383 > 117 118 Tl 0.94428514310117 0.90290601919016 0.91548881881697 204.383 > 117 119 Tl 0.19428514310117 0.59709398080984 0.08451118118303 204.383 > 119 120 Tl 0.69428514310117 0.59709398080984 0.08451118118303 204.383 > 119 121 Tl 0.44428514310117 0.59709398080984 0.41548881881698 204.383 > 121 122 Tl 0.94428514310117 0.59709398080984 0.41548881881698 204.383 > 121 123 Tl 0.19428514310117 0.90290601919016 0.58451118118303 204.383 > 123 124 Tl 0.69428514310117 0.90290601919016 0.58451118118303 204.383 > 123 125 Tl 0.05571485689883 0.09709398080984 0.08451118118303 204.383 > 125 126 Tl 0.55571485689883 0.09709398080984 0.08451118118303 204.383 > 125 127 Tl 0.30571485689883 0.40290601919016 0.91548881881697 204.383 > 127 128 Tl 0.80571485689883 0.40290601919016 0.91548881881697 204.383 > 127 129 Tl 0.30163046422618 0.29724740373716 0.64878478596167 204.383 > 129 130 Tl 0.80163046422618 0.29724740373716 0.64878478596167 204.383 > 129 131 Tl 0.05163046422618 0.20275259626284 0.35121521403833 204.383 > 131 132 Tl 0.55163046422618 0.20275259626284 0.35121521403833 204.383 > 131 133 Tl 0.19836953577382 0.79724740373716 0.85121521403833 204.383 > 133 134 Tl 0.69836953577382 0.79724740373716 0.85121521403833 204.383 > 133 135 Tl 0.44836953577382 0.70275259626284 0.14878478596167 204.383 > 135 136 Tl 0.94836953577382 0.70275259626284 0.14878478596167 204.383 > 135 137 Tl 0.19836953577382 0.70275259626284 0.35121521403833 204.383 > 137 138 Tl 0.69836953577382 0.70275259626284 0.35121521403833 204.383 > 137 139 Tl 0.44836953577382 0.79724740373716 0.64878478596167 204.383 > 139 140 Tl 0.94836953577382 0.79724740373716 0.64878478596167 204.383 > 139 141 Tl 0.30163046422618 0.20275259626284 0.14878478596167 204.383 > 141 142 Tl 0.80163046422618 0.20275259626284 0.14878478596167 204.383 > 141 143 Tl 0.05163046422618 0.29724740373716 0.85121521403833 204.383 > 143 144 Tl 0.55163046422618 0.29724740373716 0.85121521403833 204.383 > 143 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5860052 0.0000000 0.0000000 0.0000000 5.3277640 0.0000000 0.0000000 0.0000000 6.0720475 -------------------------- Born effective charges -------------------------- 1 Cl -1.9967897 0.0336251 0.2391023 0.0401192 -2.0334872 -0.2283871 0.2013130 -0.1651740 -1.7847633 2 Cl -1.9967897 -0.0336251 -0.2391023 -0.0401192 -2.0334872 -0.2283871 -0.2013130 -0.1651740 -1.7847633 3 Cl -1.9967897 -0.0336251 0.2391023 -0.0401192 -2.0334872 0.2283871 0.2013130 0.1651740 -1.7847633 4 Cl -1.9967897 0.0336251 -0.2391023 0.0401192 -2.0334872 0.2283871 -0.2013130 0.1651740 -1.7847633 5 Cl -1.9967897 0.0336251 0.2391023 0.0401192 -2.0334872 -0.2283871 0.2013130 -0.1651740 -1.7847633 6 Cl -1.9967897 -0.0336251 -0.2391023 -0.0401192 -2.0334872 -0.2283871 -0.2013130 -0.1651740 -1.7847633 7 Cl -1.9967897 -0.0336251 0.2391023 -0.0401192 -2.0334872 0.2283871 0.2013130 0.1651740 -1.7847633 8 Cl -1.9967897 0.0336251 -0.2391023 0.0401192 -2.0334872 0.2283871 -0.2013130 0.1651740 -1.7847633 9 Cl -1.5135029 0.0879726 0.0457352 0.1883702 -0.7311837 0.2383441 -0.0363364 0.1613562 -1.2972199 10 Cl -1.5135029 -0.0879726 -0.0457352 -0.1883702 -0.7311837 0.2383441 0.0363364 0.1613562 -1.2972199 11 Cl -1.5135029 -0.0879726 0.0457352 -0.1883702 -0.7311837 -0.2383441 -0.0363364 -0.1613562 -1.2972199 12 Cl -1.5135029 0.0879726 -0.0457352 0.1883702 -0.7311837 -0.2383441 0.0363364 -0.1613562 -1.2972199 13 Cl -1.5135029 0.0879726 0.0457352 0.1883702 -0.7311837 0.2383441 -0.0363364 0.1613562 -1.2972199 14 Cl -1.5135029 -0.0879726 -0.0457352 -0.1883702 -0.7311837 0.2383441 0.0363364 0.1613562 -1.2972199 15 Cl -1.5135029 -0.0879726 0.0457352 -0.1883702 -0.7311837 -0.2383441 -0.0363364 -0.1613562 -1.2972199 16 Cl -1.5135029 0.0879726 -0.0457352 0.1883702 -0.7311837 -0.2383441 0.0363364 -0.1613562 -1.2972199 17 Cl -0.7589788 -0.0312832 -0.0919594 -0.1119365 -1.4389348 -0.2093674 -0.0780146 -0.2114039 -1.6967320 18 Cl -0.7589788 0.0312832 0.0919594 0.1119365 -1.4389348 -0.2093674 0.0780146 -0.2114039 -1.6967320 19 Cl -0.7589788 0.0312832 -0.0919594 0.1119365 -1.4389348 0.2093674 -0.0780146 0.2114039 -1.6967320 20 Cl -0.7589788 -0.0312832 0.0919594 -0.1119365 -1.4389348 0.2093674 0.0780146 0.2114039 -1.6967320 21 Cl -0.7589788 -0.0312832 -0.0919594 -0.1119365 -1.4389348 -0.2093674 -0.0780146 -0.2114039 -1.6967320 22 Cl -0.7589788 0.0312832 0.0919594 0.1119365 -1.4389348 -0.2093674 0.0780146 -0.2114039 -1.6967320 23 Cl -0.7589788 0.0312832 -0.0919594 0.1119365 -1.4389348 0.2093674 -0.0780146 0.2114039 -1.6967320 24 Cl -0.7589788 -0.0312832 0.0919594 -0.1119365 -1.4389348 0.2093674 0.0780146 0.2114039 -1.6967320 25 Cl -0.7568471 -0.2292969 0.0912496 -0.2341867 -1.4130624 -0.0826283 -0.0175137 -0.4170082 -1.1750708 26 Cl -0.7568471 0.2292969 -0.0912496 0.2341867 -1.4130624 -0.0826283 0.0175137 -0.4170082 -1.1750708 27 Cl -0.7568471 0.2292969 0.0912496 0.2341867 -1.4130624 0.0826283 -0.0175137 0.4170082 -1.1750708 28 Cl -0.7568471 -0.2292969 -0.0912496 -0.2341867 -1.4130624 0.0826283 0.0175137 0.4170082 -1.1750708 29 Cl -0.7568471 -0.2292969 0.0912496 -0.2341867 -1.4130624 -0.0826283 -0.0175137 -0.4170082 -1.1750708 30 Cl -0.7568471 0.2292969 -0.0912496 0.2341867 -1.4130624 -0.0826283 0.0175137 -0.4170082 -1.1750708 31 Cl -0.7568471 0.2292969 0.0912496 0.2341867 -1.4130624 0.0826283 -0.0175137 0.4170082 -1.1750708 32 Cl -0.7568471 -0.2292969 -0.0912496 -0.2341867 -1.4130624 0.0826283 0.0175137 0.4170082 -1.1750708 33 Cl -1.3412911 0.2068818 -0.1278647 0.2652588 -1.2395031 0.3151193 -0.0944270 0.2110332 -1.2325475 34 Cl -1.3412911 -0.2068818 0.1278647 -0.2652588 -1.2395031 0.3151193 0.0944270 0.2110332 -1.2325475 35 Cl -1.3412911 -0.2068818 -0.1278647 -0.2652588 -1.2395031 -0.3151193 -0.0944270 -0.2110332 -1.2325475 36 Cl -1.3412911 0.2068818 0.1278647 0.2652588 -1.2395031 -0.3151193 0.0944270 -0.2110332 -1.2325475 37 Cl -1.3412911 0.2068818 -0.1278647 0.2652588 -1.2395031 0.3151193 -0.0944270 0.2110332 -1.2325475 38 Cl -1.3412911 -0.2068818 0.1278647 -0.2652588 -1.2395031 0.3151193 0.0944270 0.2110332 -1.2325475 39 Cl -1.3412911 -0.2068818 -0.1278647 -0.2652588 -1.2395031 -0.3151193 -0.0944270 -0.2110332 -1.2325475 40 Cl -1.3412911 0.2068818 0.1278647 0.2652588 -1.2395031 -0.3151193 0.0944270 -0.2110332 -1.2325475 41 Pd 0.9422387 -0.7003610 0.5196710 -0.6773411 0.6901769 0.5049109 0.5673259 0.7603080 0.8756853 42 Pd 0.9422387 0.7003610 -0.5196710 0.6773411 0.6901769 0.5049109 -0.5673259 0.7603080 0.8756853 43 Pd 0.9422387 0.7003610 0.5196710 0.6773411 0.6901769 -0.5049109 0.5673259 -0.7603080 0.8756853 44 Pd 0.9422387 -0.7003610 -0.5196710 -0.6773411 0.6901769 -0.5049109 -0.5673259 -0.7603080 0.8756853 45 Pd 0.9422387 -0.7003610 0.5196710 -0.6773411 0.6901769 0.5049109 0.5673259 0.7603080 0.8756853 46 Pd 0.9422387 0.7003610 -0.5196710 0.6773411 0.6901769 0.5049109 -0.5673259 0.7603080 0.8756853 47 Pd 0.9422387 0.7003610 0.5196710 0.6773411 0.6901769 -0.5049109 0.5673259 -0.7603080 0.8756853 48 Pd 0.9422387 -0.7003610 -0.5196710 -0.6773411 0.6901769 -0.5049109 -0.5673259 -0.7603080 0.8756853 49 Tl 1.8453172 0.2413985 -0.1820548 0.1392734 2.0632157 -0.1892037 0.0079198 -0.3875626 2.0384180 50 Tl 1.8453172 -0.2413985 0.1820548 -0.1392734 2.0632157 -0.1892037 -0.0079198 -0.3875626 2.0384180 51 Tl 1.8453172 -0.2413985 -0.1820548 -0.1392734 2.0632157 0.1892037 0.0079198 0.3875626 2.0384180 52 Tl 1.8453172 0.2413985 0.1820548 0.1392734 2.0632157 0.1892037 -0.0079198 0.3875626 2.0384180 53 Tl 1.8453172 0.2413985 -0.1820548 0.1392734 2.0632157 -0.1892037 0.0079198 -0.3875626 2.0384180 54 Tl 1.8453172 -0.2413985 0.1820548 -0.1392734 2.0632157 -0.1892037 -0.0079198 -0.3875626 2.0384180 55 Tl 1.8453172 -0.2413985 -0.1820548 -0.1392734 2.0632157 0.1892037 0.0079198 0.3875626 2.0384180 56 Tl 1.8453172 0.2413985 0.1820548 0.1392734 2.0632157 0.1892037 -0.0079198 0.3875626 2.0384180 57 Tl 1.8138035 -0.2647661 0.2365262 -0.0817560 2.1252855 -0.0846915 0.1964648 0.0217995 1.9580283 58 Tl 1.8138035 0.2647661 -0.2365262 0.0817560 2.1252855 -0.0846915 -0.1964648 0.0217995 1.9580283 59 Tl 1.8138035 0.2647661 0.2365262 0.0817560 2.1252855 0.0846915 0.1964648 -0.0217995 1.9580283 60 Tl 1.8138035 -0.2647661 -0.2365262 -0.0817560 2.1252855 0.0846915 -0.1964648 -0.0217995 1.9580283 61 Tl 1.8138035 -0.2647661 0.2365262 -0.0817560 2.1252855 -0.0846915 0.1964648 0.0217995 1.9580283 62 Tl 1.8138035 0.2647661 -0.2365262 0.0817560 2.1252855 -0.0846915 -0.1964648 0.0217995 1.9580283 63 Tl 1.8138035 0.2647661 0.2365262 0.0817560 2.1252855 0.0846915 0.1964648 -0.0217995 1.9580283 64 Tl 1.8138035 -0.2647661 -0.2365262 -0.0817560 2.1252855 0.0846915 -0.1964648 -0.0217995 1.9580283 65 Tl 1.7660502 0.1325295 -0.1713167 0.0344980 1.9774930 0.0137543 0.0658101 -0.0905591 2.3142019 66 Tl 1.7660502 -0.1325295 0.1713167 -0.0344980 1.9774930 0.0137543 -0.0658101 -0.0905591 2.3142019 67 Tl 1.7660502 -0.1325295 -0.1713167 -0.0344980 1.9774930 -0.0137543 0.0658101 0.0905591 2.3142019 68 Tl 1.7660502 0.1325295 0.1713167 0.0344980 1.9774930 -0.0137543 -0.0658101 0.0905591 2.3142019 69 Tl 1.7660502 0.1325295 -0.1713167 0.0344980 1.9774930 0.0137543 0.0658101 -0.0905591 2.3142019 70 Tl 1.7660502 -0.1325295 0.1713167 -0.0344980 1.9774930 0.0137543 -0.0658101 -0.0905591 2.3142019 71 Tl 1.7660502 -0.1325295 -0.1713167 -0.0344980 1.9774930 -0.0137543 0.0658101 0.0905591 2.3142019 72 Tl 1.7660502 0.1325295 0.1713167 0.0344980 1.9774930 -0.0137543 -0.0658101 0.0905591 2.3142019 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) 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 08:12:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:12:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.299250970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.019953829999995 0.000000000000000 c 0.000000000000000 0.000000000000000 16.209116680000001 Atomic positions (fractional): 1 Cl 0.37035955575528 0.42735603033669 0.74142530820562 35.453 2 Cl 0.87035955575528 0.07264396966331 0.25857469179438 35.453 3 Cl 0.62964044424472 0.92735603033669 0.75857469179438 35.453 4 Cl 0.12964044424472 0.57264396966331 0.24142530820562 35.453 5 Cl 0.62964044424472 0.57264396966331 0.25857469179438 35.453 6 Cl 0.12964044424472 0.92735603033669 0.74142530820562 35.453 7 Cl 0.37035955575528 0.07264396966331 0.24142530820562 35.453 8 Cl 0.87035955575528 0.42735603033669 0.75857469179438 35.453 9 Cl 0.92388695264016 0.20424977505060 0.52532823435428 35.453 10 Cl 0.42388695264016 0.29575022494940 0.47467176564572 35.453 11 Cl 0.07611304735984 0.70424977505060 0.97467176564572 35.453 12 Cl 0.57611304735984 0.79575022494940 0.02532823435428 35.453 13 Cl 0.07611304735984 0.79575022494940 0.47467176564572 35.453 14 Cl 0.57611304735984 0.70424977505060 0.52532823435428 35.453 15 Cl 0.92388695264016 0.29575022494940 0.02532823435428 35.453 16 Cl 0.42388695264016 0.20424977505060 0.97467176564572 35.453 17 Cl 0.69888772783308 0.44791480952389 0.53623873388751 35.453 18 Cl 0.19888772783308 0.05208519047611 0.46376126611249 35.453 19 Cl 0.30111227216692 0.94791480952389 0.96376126611249 35.453 20 Cl 0.80111227216692 0.55208519047611 0.03623873388751 35.453 21 Cl 0.30111227216692 0.55208519047611 0.46376126611249 35.453 22 Cl 0.80111227216692 0.94791480952389 0.53623873388751 35.453 23 Cl 0.69888772783308 0.05208519047611 0.03623873388751 35.453 24 Cl 0.19888772783308 0.44791480952389 0.96376126611249 35.453 25 Cl 0.18836313483271 0.23079528174755 0.68347152249835 35.453 26 Cl 0.68836313483272 0.26920471825245 0.31652847750165 35.453 27 Cl 0.81163686516728 0.73079528174755 0.81652847750165 35.453 28 Cl 0.31163686516729 0.76920471825245 0.18347152249835 35.453 29 Cl 0.81163686516728 0.76920471825245 0.31652847750165 35.453 30 Cl 0.31163686516729 0.73079528174755 0.68347152249835 35.453 31 Cl 0.18836313483271 0.26920471825245 0.18347152249835 35.453 32 Cl 0.68836313483272 0.23079528174755 0.81652847750165 35.453 33 Cl 0.46614189425034 0.09276861557087 0.61782050264536 35.453 34 Cl 0.96614189425034 0.40723138442913 0.38217949735464 35.453 35 Cl 0.53385810574966 0.59276861557087 0.88217949735464 35.453 36 Cl 0.03385810574966 0.90723138442913 0.11782050264536 35.453 37 Cl 0.53385810574966 0.90723138442913 0.38217949735464 35.453 38 Cl 0.03385810574966 0.59276861557087 0.61782050264536 35.453 39 Cl 0.46614189425034 0.40723138442913 0.11782050264536 35.453 40 Cl 0.96614189425034 0.09276861557087 0.88217949735464 35.453 41 Pd 0.19009338450912 0.14370897053241 0.57256484789015 106.420 42 Pd 0.69009338450912 0.35629102946759 0.42743515210985 106.420 43 Pd 0.80990661549088 0.64370897053241 0.92743515210985 106.420 44 Pd 0.30990661549088 0.85629102946759 0.07256484789015 106.420 45 Pd 0.80990661549088 0.85629102946759 0.42743515210985 106.420 46 Pd 0.30990661549088 0.64370897053241 0.57256484789015 106.420 47 Pd 0.19009338450912 0.35629102946759 0.07256484789015 106.420 48 Pd 0.69009338450912 0.14370897053241 0.92743515210985 106.420 49 Tl 0.88016665782469 0.06393656990738 0.69224601211035 204.383 50 Tl 0.38016665782469 0.43606343009262 0.30775398788965 204.383 51 Tl 0.11983334217531 0.56393656990738 0.80775398788965 204.383 52 Tl 0.61983334217531 0.93606343009262 0.19224601211035 204.383 53 Tl 0.11983334217531 0.93606343009262 0.30775398788965 204.383 54 Tl 0.61983334217531 0.56393656990738 0.69224601211035 204.383 55 Tl 0.88016665782469 0.43606343009262 0.19224601211035 204.383 56 Tl 0.38016665782469 0.06393656990738 0.80775398788965 204.383 57 Tl 0.11142971379766 0.40290601919016 0.58451118118303 204.383 58 Tl 0.61142971379766 0.09709398080984 0.41548881881698 204.383 59 Tl 0.88857028620234 0.90290601919016 0.91548881881697 204.383 60 Tl 0.38857028620234 0.59709398080984 0.08451118118303 204.383 61 Tl 0.88857028620234 0.59709398080984 0.41548881881698 204.383 62 Tl 0.38857028620234 0.90290601919016 0.58451118118303 204.383 63 Tl 0.11142971379766 0.09709398080984 0.08451118118303 204.383 64 Tl 0.61142971379766 0.40290601919016 0.91548881881697 204.383 65 Tl 0.60326092845236 0.29724740373716 0.64878478596167 204.383 66 Tl 0.10326092845236 0.20275259626284 0.35121521403833 204.383 67 Tl 0.39673907154764 0.79724740373716 0.85121521403833 204.383 68 Tl 0.89673907154764 0.70275259626284 0.14878478596167 204.383 69 Tl 0.39673907154764 0.70275259626284 0.35121521403833 204.383 70 Tl 0.89673907154764 0.79724740373716 0.64878478596167 204.383 71 Tl 0.60326092845236 0.20275259626284 0.14878478596167 204.383 72 Tl 0.10326092845236 0.29724740373716 0.85121521403833 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.598501940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.019953829999995 0.000000000000000 c 0.000000000000000 0.000000000000000 16.209116680000001 Atomic positions (fractional): 1 Cl 0.18517977787764 0.42735603033669 0.74142530820562 35.453 > 1 2 Cl 0.68517977787764 0.42735603033669 0.74142530820562 35.453 > 1 3 Cl 0.43517977787764 0.07264396966331 0.25857469179438 35.453 > 3 4 Cl 0.93517977787764 0.07264396966331 0.25857469179438 35.453 > 3 5 Cl 0.31482022212236 0.92735603033669 0.75857469179438 35.453 > 5 6 Cl 0.81482022212236 0.92735603033669 0.75857469179438 35.453 > 5 7 Cl 0.06482022212236 0.57264396966331 0.24142530820562 35.453 > 7 8 Cl 0.56482022212236 0.57264396966331 0.24142530820562 35.453 > 7 9 Cl 0.31482022212236 0.57264396966331 0.25857469179438 35.453 > 9 10 Cl 0.81482022212236 0.57264396966331 0.25857469179438 35.453 > 9 11 Cl 0.06482022212236 0.92735603033669 0.74142530820562 35.453 > 11 12 Cl 0.56482022212236 0.92735603033669 0.74142530820562 35.453 > 11 13 Cl 0.18517977787764 0.07264396966331 0.24142530820562 35.453 > 13 14 Cl 0.68517977787764 0.07264396966331 0.24142530820562 35.453 > 13 15 Cl 0.43517977787764 0.42735603033669 0.75857469179438 35.453 > 15 16 Cl 0.93517977787764 0.42735603033669 0.75857469179438 35.453 > 15 17 Cl 0.46194347632008 0.20424977505060 0.52532823435428 35.453 > 17 18 Cl 0.96194347632008 0.20424977505060 0.52532823435428 35.453 > 17 19 Cl 0.21194347632008 0.29575022494940 0.47467176564572 35.453 > 19 20 Cl 0.71194347632008 0.29575022494940 0.47467176564572 35.453 > 19 21 Cl 0.03805652367992 0.70424977505060 0.97467176564572 35.453 > 21 22 Cl 0.53805652367992 0.70424977505060 0.97467176564572 35.453 > 21 23 Cl 0.28805652367992 0.79575022494940 0.02532823435428 35.453 > 23 24 Cl 0.78805652367992 0.79575022494940 0.02532823435428 35.453 > 23 25 Cl 0.03805652367992 0.79575022494940 0.47467176564572 35.453 > 25 26 Cl 0.53805652367992 0.79575022494940 0.47467176564572 35.453 > 25 27 Cl 0.28805652367992 0.70424977505060 0.52532823435428 35.453 > 27 28 Cl 0.78805652367992 0.70424977505060 0.52532823435428 35.453 > 27 29 Cl 0.46194347632008 0.29575022494940 0.02532823435428 35.453 > 29 30 Cl 0.96194347632008 0.29575022494940 0.02532823435428 35.453 > 29 31 Cl 0.21194347632008 0.20424977505060 0.97467176564572 35.453 > 31 32 Cl 0.71194347632008 0.20424977505060 0.97467176564572 35.453 > 31 33 Cl 0.34944386391654 0.44791480952389 0.53623873388751 35.453 > 33 34 Cl 0.84944386391654 0.44791480952389 0.53623873388751 35.453 > 33 35 Cl 0.09944386391654 0.05208519047611 0.46376126611249 35.453 > 35 36 Cl 0.59944386391654 0.05208519047611 0.46376126611249 35.453 > 35 37 Cl 0.15055613608346 0.94791480952389 0.96376126611249 35.453 > 37 38 Cl 0.65055613608346 0.94791480952389 0.96376126611249 35.453 > 37 39 Cl 0.40055613608346 0.55208519047611 0.03623873388751 35.453 > 39 40 Cl 0.90055613608346 0.55208519047611 0.03623873388751 35.453 > 39 41 Cl 0.15055613608346 0.55208519047611 0.46376126611249 35.453 > 41 42 Cl 0.65055613608346 0.55208519047611 0.46376126611249 35.453 > 41 43 Cl 0.40055613608346 0.94791480952389 0.53623873388751 35.453 > 43 44 Cl 0.90055613608346 0.94791480952389 0.53623873388751 35.453 > 43 45 Cl 0.34944386391654 0.05208519047611 0.03623873388751 35.453 > 45 46 Cl 0.84944386391654 0.05208519047611 0.03623873388751 35.453 > 45 47 Cl 0.09944386391654 0.44791480952389 0.96376126611249 35.453 > 47 48 Cl 0.59944386391654 0.44791480952389 0.96376126611249 35.453 > 47 49 Cl 0.09418156741636 0.23079528174755 0.68347152249835 35.453 > 49 50 Cl 0.59418156741636 0.23079528174755 0.68347152249835 35.453 > 49 51 Cl 0.34418156741636 0.26920471825245 0.31652847750165 35.453 > 51 52 Cl 0.84418156741636 0.26920471825245 0.31652847750165 35.453 > 51 53 Cl 0.40581843258364 0.73079528174755 0.81652847750165 35.453 > 53 54 Cl 0.90581843258364 0.73079528174755 0.81652847750165 35.453 > 53 55 Cl 0.15581843258364 0.76920471825245 0.18347152249835 35.453 > 55 56 Cl 0.65581843258364 0.76920471825245 0.18347152249835 35.453 > 55 57 Cl 0.40581843258364 0.76920471825245 0.31652847750165 35.453 > 57 58 Cl 0.90581843258364 0.76920471825245 0.31652847750165 35.453 > 57 59 Cl 0.15581843258364 0.73079528174755 0.68347152249835 35.453 > 59 60 Cl 0.65581843258364 0.73079528174755 0.68347152249835 35.453 > 59 61 Cl 0.09418156741636 0.26920471825245 0.18347152249835 35.453 > 61 62 Cl 0.59418156741636 0.26920471825245 0.18347152249835 35.453 > 61 63 Cl 0.34418156741636 0.23079528174755 0.81652847750165 35.453 > 63 64 Cl 0.84418156741636 0.23079528174755 0.81652847750165 35.453 > 63 65 Cl 0.23307094712517 0.09276861557087 0.61782050264536 35.453 > 65 66 Cl 0.73307094712517 0.09276861557087 0.61782050264536 35.453 > 65 67 Cl 0.48307094712517 0.40723138442913 0.38217949735464 35.453 > 67 68 Cl 0.98307094712517 0.40723138442913 0.38217949735464 35.453 > 67 69 Cl 0.26692905287483 0.59276861557087 0.88217949735464 35.453 > 69 70 Cl 0.76692905287483 0.59276861557087 0.88217949735464 35.453 > 69 71 Cl 0.01692905287483 0.90723138442913 0.11782050264536 35.453 > 71 72 Cl 0.51692905287483 0.90723138442913 0.11782050264536 35.453 > 71 73 Cl 0.26692905287483 0.90723138442913 0.38217949735464 35.453 > 73 74 Cl 0.76692905287483 0.90723138442913 0.38217949735464 35.453 > 73 75 Cl 0.01692905287483 0.59276861557087 0.61782050264536 35.453 > 75 76 Cl 0.51692905287483 0.59276861557087 0.61782050264536 35.453 > 75 77 Cl 0.23307094712517 0.40723138442913 0.11782050264536 35.453 > 77 78 Cl 0.73307094712517 0.40723138442913 0.11782050264536 35.453 > 77 79 Cl 0.48307094712517 0.09276861557087 0.88217949735464 35.453 > 79 80 Cl 0.98307094712517 0.09276861557087 0.88217949735464 35.453 > 79 81 Pd 0.09504669225456 0.14370897053241 0.57256484789015 106.420 > 81 82 Pd 0.59504669225456 0.14370897053241 0.57256484789015 106.420 > 81 83 Pd 0.34504669225456 0.35629102946759 0.42743515210985 106.420 > 83 84 Pd 0.84504669225456 0.35629102946759 0.42743515210985 106.420 > 83 85 Pd 0.40495330774544 0.64370897053241 0.92743515210985 106.420 > 85 86 Pd 0.90495330774544 0.64370897053241 0.92743515210985 106.420 > 85 87 Pd 0.15495330774544 0.85629102946759 0.07256484789015 106.420 > 87 88 Pd 0.65495330774544 0.85629102946759 0.07256484789015 106.420 > 87 89 Pd 0.40495330774544 0.85629102946759 0.42743515210985 106.420 > 89 90 Pd 0.90495330774544 0.85629102946759 0.42743515210985 106.420 > 89 91 Pd 0.15495330774544 0.64370897053241 0.57256484789015 106.420 > 91 92 Pd 0.65495330774544 0.64370897053241 0.57256484789015 106.420 > 91 93 Pd 0.09504669225456 0.35629102946759 0.07256484789015 106.420 > 93 94 Pd 0.59504669225456 0.35629102946759 0.07256484789015 106.420 > 93 95 Pd 0.34504669225456 0.14370897053241 0.92743515210985 106.420 > 95 96 Pd 0.84504669225456 0.14370897053241 0.92743515210985 106.420 > 95 97 Tl 0.44008332891234 0.06393656990738 0.69224601211035 204.383 > 97 98 Tl 0.94008332891234 0.06393656990738 0.69224601211035 204.383 > 97 99 Tl 0.19008332891234 0.43606343009262 0.30775398788965 204.383 > 99 100 Tl 0.69008332891234 0.43606343009262 0.30775398788965 204.383 > 99 101 Tl 0.05991667108766 0.56393656990738 0.80775398788965 204.383 > 101 102 Tl 0.55991667108766 0.56393656990738 0.80775398788965 204.383 > 101 103 Tl 0.30991667108766 0.93606343009262 0.19224601211035 204.383 > 103 104 Tl 0.80991667108766 0.93606343009262 0.19224601211035 204.383 > 103 105 Tl 0.05991667108766 0.93606343009262 0.30775398788965 204.383 > 105 106 Tl 0.55991667108766 0.93606343009262 0.30775398788965 204.383 > 105 107 Tl 0.30991667108766 0.56393656990738 0.69224601211035 204.383 > 107 108 Tl 0.80991667108766 0.56393656990738 0.69224601211035 204.383 > 107 109 Tl 0.44008332891234 0.43606343009262 0.19224601211035 204.383 > 109 110 Tl 0.94008332891234 0.43606343009262 0.19224601211035 204.383 > 109 111 Tl 0.19008332891234 0.06393656990738 0.80775398788965 204.383 > 111 112 Tl 0.69008332891234 0.06393656990738 0.80775398788965 204.383 > 111 113 Tl 0.05571485689883 0.40290601919016 0.58451118118303 204.383 > 113 114 Tl 0.55571485689883 0.40290601919016 0.58451118118303 204.383 > 113 115 Tl 0.30571485689883 0.09709398080984 0.41548881881698 204.383 > 115 116 Tl 0.80571485689883 0.09709398080984 0.41548881881698 204.383 > 115 117 Tl 0.44428514310117 0.90290601919016 0.91548881881697 204.383 > 117 118 Tl 0.94428514310117 0.90290601919016 0.91548881881697 204.383 > 117 119 Tl 0.19428514310117 0.59709398080984 0.08451118118303 204.383 > 119 120 Tl 0.69428514310117 0.59709398080984 0.08451118118303 204.383 > 119 121 Tl 0.44428514310117 0.59709398080984 0.41548881881698 204.383 > 121 122 Tl 0.94428514310117 0.59709398080984 0.41548881881698 204.383 > 121 123 Tl 0.19428514310117 0.90290601919016 0.58451118118303 204.383 > 123 124 Tl 0.69428514310117 0.90290601919016 0.58451118118303 204.383 > 123 125 Tl 0.05571485689883 0.09709398080984 0.08451118118303 204.383 > 125 126 Tl 0.55571485689883 0.09709398080984 0.08451118118303 204.383 > 125 127 Tl 0.30571485689883 0.40290601919016 0.91548881881697 204.383 > 127 128 Tl 0.80571485689883 0.40290601919016 0.91548881881697 204.383 > 127 129 Tl 0.30163046422618 0.29724740373716 0.64878478596167 204.383 > 129 130 Tl 0.80163046422618 0.29724740373716 0.64878478596167 204.383 > 129 131 Tl 0.05163046422618 0.20275259626284 0.35121521403833 204.383 > 131 132 Tl 0.55163046422618 0.20275259626284 0.35121521403833 204.383 > 131 133 Tl 0.19836953577382 0.79724740373716 0.85121521403833 204.383 > 133 134 Tl 0.69836953577382 0.79724740373716 0.85121521403833 204.383 > 133 135 Tl 0.44836953577382 0.70275259626284 0.14878478596167 204.383 > 135 136 Tl 0.94836953577382 0.70275259626284 0.14878478596167 204.383 > 135 137 Tl 0.19836953577382 0.70275259626284 0.35121521403833 204.383 > 137 138 Tl 0.69836953577382 0.70275259626284 0.35121521403833 204.383 > 137 139 Tl 0.44836953577382 0.79724740373716 0.64878478596167 204.383 > 139 140 Tl 0.94836953577382 0.79724740373716 0.64878478596167 204.383 > 139 141 Tl 0.30163046422618 0.20275259626284 0.14878478596167 204.383 > 141 142 Tl 0.80163046422618 0.20275259626284 0.14878478596167 204.383 > 141 143 Tl 0.05163046422618 0.29724740373716 0.85121521403833 204.383 > 143 144 Tl 0.55163046422618 0.29724740373716 0.85121521403833 204.383 > 143 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5860052 0.0000000 0.0000000 0.0000000 5.3277640 0.0000000 0.0000000 0.0000000 6.0720475 -------------------------- Born effective charges -------------------------- 1 Cl -1.9967897 0.0336251 0.2391023 0.0401192 -2.0334872 -0.2283871 0.2013130 -0.1651740 -1.7847633 2 Cl -1.9967897 -0.0336251 -0.2391023 -0.0401192 -2.0334872 -0.2283871 -0.2013130 -0.1651740 -1.7847633 3 Cl -1.9967897 -0.0336251 0.2391023 -0.0401192 -2.0334872 0.2283871 0.2013130 0.1651740 -1.7847633 4 Cl -1.9967897 0.0336251 -0.2391023 0.0401192 -2.0334872 0.2283871 -0.2013130 0.1651740 -1.7847633 5 Cl -1.9967897 0.0336251 0.2391023 0.0401192 -2.0334872 -0.2283871 0.2013130 -0.1651740 -1.7847633 6 Cl -1.9967897 -0.0336251 -0.2391023 -0.0401192 -2.0334872 -0.2283871 -0.2013130 -0.1651740 -1.7847633 7 Cl -1.9967897 -0.0336251 0.2391023 -0.0401192 -2.0334872 0.2283871 0.2013130 0.1651740 -1.7847633 8 Cl -1.9967897 0.0336251 -0.2391023 0.0401192 -2.0334872 0.2283871 -0.2013130 0.1651740 -1.7847633 9 Cl -1.5135029 0.0879726 0.0457352 0.1883702 -0.7311837 0.2383441 -0.0363364 0.1613562 -1.2972199 10 Cl -1.5135029 -0.0879726 -0.0457352 -0.1883702 -0.7311837 0.2383441 0.0363364 0.1613562 -1.2972199 11 Cl -1.5135029 -0.0879726 0.0457352 -0.1883702 -0.7311837 -0.2383441 -0.0363364 -0.1613562 -1.2972199 12 Cl -1.5135029 0.0879726 -0.0457352 0.1883702 -0.7311837 -0.2383441 0.0363364 -0.1613562 -1.2972199 13 Cl -1.5135029 0.0879726 0.0457352 0.1883702 -0.7311837 0.2383441 -0.0363364 0.1613562 -1.2972199 14 Cl -1.5135029 -0.0879726 -0.0457352 -0.1883702 -0.7311837 0.2383441 0.0363364 0.1613562 -1.2972199 15 Cl -1.5135029 -0.0879726 0.0457352 -0.1883702 -0.7311837 -0.2383441 -0.0363364 -0.1613562 -1.2972199 16 Cl -1.5135029 0.0879726 -0.0457352 0.1883702 -0.7311837 -0.2383441 0.0363364 -0.1613562 -1.2972199 17 Cl -0.7589788 -0.0312832 -0.0919594 -0.1119365 -1.4389348 -0.2093674 -0.0780146 -0.2114039 -1.6967320 18 Cl -0.7589788 0.0312832 0.0919594 0.1119365 -1.4389348 -0.2093674 0.0780146 -0.2114039 -1.6967320 19 Cl -0.7589788 0.0312832 -0.0919594 0.1119365 -1.4389348 0.2093674 -0.0780146 0.2114039 -1.6967320 20 Cl -0.7589788 -0.0312832 0.0919594 -0.1119365 -1.4389348 0.2093674 0.0780146 0.2114039 -1.6967320 21 Cl -0.7589788 -0.0312832 -0.0919594 -0.1119365 -1.4389348 -0.2093674 -0.0780146 -0.2114039 -1.6967320 22 Cl -0.7589788 0.0312832 0.0919594 0.1119365 -1.4389348 -0.2093674 0.0780146 -0.2114039 -1.6967320 23 Cl -0.7589788 0.0312832 -0.0919594 0.1119365 -1.4389348 0.2093674 -0.0780146 0.2114039 -1.6967320 24 Cl -0.7589788 -0.0312832 0.0919594 -0.1119365 -1.4389348 0.2093674 0.0780146 0.2114039 -1.6967320 25 Cl -0.7568471 -0.2292969 0.0912496 -0.2341867 -1.4130624 -0.0826283 -0.0175137 -0.4170082 -1.1750708 26 Cl -0.7568471 0.2292969 -0.0912496 0.2341867 -1.4130624 -0.0826283 0.0175137 -0.4170082 -1.1750708 27 Cl -0.7568471 0.2292969 0.0912496 0.2341867 -1.4130624 0.0826283 -0.0175137 0.4170082 -1.1750708 28 Cl -0.7568471 -0.2292969 -0.0912496 -0.2341867 -1.4130624 0.0826283 0.0175137 0.4170082 -1.1750708 29 Cl -0.7568471 -0.2292969 0.0912496 -0.2341867 -1.4130624 -0.0826283 -0.0175137 -0.4170082 -1.1750708 30 Cl -0.7568471 0.2292969 -0.0912496 0.2341867 -1.4130624 -0.0826283 0.0175137 -0.4170082 -1.1750708 31 Cl -0.7568471 0.2292969 0.0912496 0.2341867 -1.4130624 0.0826283 -0.0175137 0.4170082 -1.1750708 32 Cl -0.7568471 -0.2292969 -0.0912496 -0.2341867 -1.4130624 0.0826283 0.0175137 0.4170082 -1.1750708 33 Cl -1.3412911 0.2068818 -0.1278647 0.2652588 -1.2395031 0.3151193 -0.0944270 0.2110332 -1.2325475 34 Cl -1.3412911 -0.2068818 0.1278647 -0.2652588 -1.2395031 0.3151193 0.0944270 0.2110332 -1.2325475 35 Cl -1.3412911 -0.2068818 -0.1278647 -0.2652588 -1.2395031 -0.3151193 -0.0944270 -0.2110332 -1.2325475 36 Cl -1.3412911 0.2068818 0.1278647 0.2652588 -1.2395031 -0.3151193 0.0944270 -0.2110332 -1.2325475 37 Cl -1.3412911 0.2068818 -0.1278647 0.2652588 -1.2395031 0.3151193 -0.0944270 0.2110332 -1.2325475 38 Cl -1.3412911 -0.2068818 0.1278647 -0.2652588 -1.2395031 0.3151193 0.0944270 0.2110332 -1.2325475 39 Cl -1.3412911 -0.2068818 -0.1278647 -0.2652588 -1.2395031 -0.3151193 -0.0944270 -0.2110332 -1.2325475 40 Cl -1.3412911 0.2068818 0.1278647 0.2652588 -1.2395031 -0.3151193 0.0944270 -0.2110332 -1.2325475 41 Pd 0.9422387 -0.7003610 0.5196710 -0.6773411 0.6901769 0.5049109 0.5673259 0.7603080 0.8756853 42 Pd 0.9422387 0.7003610 -0.5196710 0.6773411 0.6901769 0.5049109 -0.5673259 0.7603080 0.8756853 43 Pd 0.9422387 0.7003610 0.5196710 0.6773411 0.6901769 -0.5049109 0.5673259 -0.7603080 0.8756853 44 Pd 0.9422387 -0.7003610 -0.5196710 -0.6773411 0.6901769 -0.5049109 -0.5673259 -0.7603080 0.8756853 45 Pd 0.9422387 -0.7003610 0.5196710 -0.6773411 0.6901769 0.5049109 0.5673259 0.7603080 0.8756853 46 Pd 0.9422387 0.7003610 -0.5196710 0.6773411 0.6901769 0.5049109 -0.5673259 0.7603080 0.8756853 47 Pd 0.9422387 0.7003610 0.5196710 0.6773411 0.6901769 -0.5049109 0.5673259 -0.7603080 0.8756853 48 Pd 0.9422387 -0.7003610 -0.5196710 -0.6773411 0.6901769 -0.5049109 -0.5673259 -0.7603080 0.8756853 49 Tl 1.8453172 0.2413985 -0.1820548 0.1392734 2.0632157 -0.1892037 0.0079198 -0.3875626 2.0384180 50 Tl 1.8453172 -0.2413985 0.1820548 -0.1392734 2.0632157 -0.1892037 -0.0079198 -0.3875626 2.0384180 51 Tl 1.8453172 -0.2413985 -0.1820548 -0.1392734 2.0632157 0.1892037 0.0079198 0.3875626 2.0384180 52 Tl 1.8453172 0.2413985 0.1820548 0.1392734 2.0632157 0.1892037 -0.0079198 0.3875626 2.0384180 53 Tl 1.8453172 0.2413985 -0.1820548 0.1392734 2.0632157 -0.1892037 0.0079198 -0.3875626 2.0384180 54 Tl 1.8453172 -0.2413985 0.1820548 -0.1392734 2.0632157 -0.1892037 -0.0079198 -0.3875626 2.0384180 55 Tl 1.8453172 -0.2413985 -0.1820548 -0.1392734 2.0632157 0.1892037 0.0079198 0.3875626 2.0384180 56 Tl 1.8453172 0.2413985 0.1820548 0.1392734 2.0632157 0.1892037 -0.0079198 0.3875626 2.0384180 57 Tl 1.8138035 -0.2647661 0.2365262 -0.0817560 2.1252855 -0.0846915 0.1964648 0.0217995 1.9580283 58 Tl 1.8138035 0.2647661 -0.2365262 0.0817560 2.1252855 -0.0846915 -0.1964648 0.0217995 1.9580283 59 Tl 1.8138035 0.2647661 0.2365262 0.0817560 2.1252855 0.0846915 0.1964648 -0.0217995 1.9580283 60 Tl 1.8138035 -0.2647661 -0.2365262 -0.0817560 2.1252855 0.0846915 -0.1964648 -0.0217995 1.9580283 61 Tl 1.8138035 -0.2647661 0.2365262 -0.0817560 2.1252855 -0.0846915 0.1964648 0.0217995 1.9580283 62 Tl 1.8138035 0.2647661 -0.2365262 0.0817560 2.1252855 -0.0846915 -0.1964648 0.0217995 1.9580283 63 Tl 1.8138035 0.2647661 0.2365262 0.0817560 2.1252855 0.0846915 0.1964648 -0.0217995 1.9580283 64 Tl 1.8138035 -0.2647661 -0.2365262 -0.0817560 2.1252855 0.0846915 -0.1964648 -0.0217995 1.9580283 65 Tl 1.7660502 0.1325295 -0.1713167 0.0344980 1.9774930 0.0137543 0.0658101 -0.0905591 2.3142019 66 Tl 1.7660502 -0.1325295 0.1713167 -0.0344980 1.9774930 0.0137543 -0.0658101 -0.0905591 2.3142019 67 Tl 1.7660502 -0.1325295 -0.1713167 -0.0344980 1.9774930 -0.0137543 0.0658101 0.0905591 2.3142019 68 Tl 1.7660502 0.1325295 0.1713167 0.0344980 1.9774930 -0.0137543 -0.0658101 0.0905591 2.3142019 69 Tl 1.7660502 0.1325295 -0.1713167 0.0344980 1.9774930 0.0137543 0.0658101 -0.0905591 2.3142019 70 Tl 1.7660502 -0.1325295 0.1713167 -0.0344980 1.9774930 0.0137543 -0.0658101 -0.0905591 2.3142019 71 Tl 1.7660502 -0.1325295 -0.1713167 -0.0344980 1.9774930 -0.0137543 0.0658101 0.0905591 2.3142019 72 Tl 1.7660502 0.1325295 0.1713167 0.0344980 1.9774930 -0.0137543 -0.0658101 0.0905591 2.3142019 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 3 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: 0.34, Number of G-points: 289, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/16) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 16 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 0.535 ( 0.000 0.000 0.000) 0.000 0.586 ( 0.000 0.000 0.000) 0.000 0.597 ( 0.000 0.000 0.000) 0.000 0.637 ( 0.000 0.000 0.000) 0.000 0.647 ( 0.000 0.000 0.000) 0.000 0.656 ( 0.000 0.000 0.000) 0.000 0.671 ( 0.000 0.000 0.000) 0.000 0.695 ( 0.000 0.000 0.000) 0.000 0.700 ( 0.000 0.000 0.000) 0.000 0.711 ( 0.000 0.000 0.000) 0.000 0.716 ( 0.000 0.000 0.000) 0.000 0.719 ( 0.000 0.000 0.000) 0.000 0.719 ( 0.000 0.000 0.000) 0.000 0.761 ( 0.000 0.000 0.000) 0.000 0.779 ( 0.000 0.000 0.000) 0.000 0.821 ( 0.000 0.000 0.000) 0.000 0.828 ( 0.000 0.000 0.000) 0.000 0.829 ( 0.000 0.000 0.000) 0.000 0.837 ( 0.000 0.000 0.000) 0.000 0.857 ( 0.000 0.000 0.000) 0.000 0.862 ( 0.000 0.000 0.000) 0.000 0.864 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 0.886 ( 0.000 0.000 0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 0.895 ( 0.000 0.000 0.000) 0.000 0.899 ( 0.000 0.000 0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.924 ( 0.000 0.000 0.000) 0.000 0.961 ( 0.000 0.000 0.000) 0.000 0.969 ( 0.000 0.000 0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.033 ( 0.000 0.000 0.000) 0.000 1.036 ( 0.000 0.000 0.000) 0.000 1.040 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.072 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.094 ( 0.000 0.000 0.000) 0.000 1.094 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.312 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 0.000) 0.000 1.519 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.582 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.628 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.667 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.733 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.789 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.226 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.431 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.548 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.035 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 4.292 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.414 ( 0.000 0.000 0.000) 0.000 4.505 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 4.548 ( 0.000 0.000 0.000) 0.000 4.562 ( 0.000 0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 4.728 ( 0.000 0.000 0.000) 0.000 4.758 ( 0.000 0.000 0.000) 0.000 4.791 ( 0.000 0.000 0.000) 0.000 4.792 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.806 ( 0.000 0.000 0.000) 0.000 4.806 ( 0.000 0.000 0.000) 0.000 4.840 ( 0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 4.899 ( 0.000 0.000 0.000) 0.000 4.922 ( 0.000 0.000 0.000) 0.000 4.934 ( 0.000 0.000 0.000) 0.000 4.962 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 5.017 ( 0.000 0.000 0.000) 0.000 5.121 ( 0.000 0.000 0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 5.225 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 5.256 ( 0.000 0.000 0.000) 0.000 5.269 ( 0.000 0.000 0.000) 0.000 5.273 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 8.284 ( 0.000 0.000 0.000) 0.000 8.287 ( 0.000 0.000 0.000) 0.000 8.317 ( 0.000 0.000 0.000) 0.000 8.324 ( 0.000 0.000 0.000) 0.000 8.329 ( 0.000 0.000 0.000) 0.000 8.344 ( 0.000 0.000 0.000) 0.000 8.380 ( 0.000 0.000 0.000) 0.000 8.397 ( 0.000 0.000 0.000) 0.000 8.965 ( 0.000 0.000 0.000) 0.000 8.978 ( 0.000 0.000 0.000) 0.000 8.998 ( 0.000 0.000 0.000) 0.000 9.002 ( 0.000 0.000 0.000) 0.000 9.060 ( 0.000 0.000 0.000) 0.000 9.061 ( 0.000 0.000 0.000) 0.000 9.096 ( 0.000 0.000 0.000) 0.000 9.100 ( 0.000 0.000 0.000) 0.000 9.639 ( 0.000 0.000 0.000) 0.000 9.665 ( 0.000 0.000 0.000) 0.000 9.683 ( 0.000 0.000 0.000) 0.000 9.689 ( 0.000 0.000 0.000) 0.000 9.694 ( 0.000 0.000 0.000) 0.000 9.705 ( 0.000 0.000 0.000) 0.000 9.724 ( 0.000 0.000 0.000) 0.000 9.752 ( 0.000 0.000 0.000) 0.000 10.203 ( 0.000 0.000 0.000) 0.000 10.215 ( 0.000 0.000 0.000) 0.000 10.218 ( 0.000 0.000 0.000) 0.000 10.240 ( 0.000 0.000 0.000) 0.000 10.244 ( 0.000 0.000 0.000) 0.000 10.255 ( 0.000 0.000 0.000) 0.000 10.312 ( 0.000 0.000 0.000) 0.000 10.318 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/16) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.203 ( 9.830 0.000 0.000) 9.830 0.225 ( 11.024 0.000 0.000) 11.024 0.377 ( 17.918 0.000 0.000) 17.918 0.553 ( 1.578 0.000 0.000) 1.578 0.570 ( -0.305 0.000 0.000) 0.305 0.611 ( 1.289 0.000 0.000) 1.289 0.624 ( -1.344 0.000 0.000) 1.344 0.650 ( -0.645 0.000 0.000) 0.645 0.651 ( 0.203 0.000 0.000) 0.203 0.659 ( -3.285 0.000 0.000) 3.285 0.681 ( -0.111 0.000 0.000) 0.111 0.699 ( 0.184 0.000 0.000) 0.184 0.709 ( 0.484 0.000 0.000) 0.484 0.722 ( 1.286 0.000 0.000) 1.286 0.740 ( 0.393 0.000 0.000) 0.393 0.746 ( 2.998 0.000 0.000) 2.998 0.767 ( 0.764 0.000 0.000) 0.764 0.779 ( -3.454 0.000 0.000) 3.454 0.799 ( 0.745 0.000 0.000) 0.745 0.820 ( -0.550 0.000 0.000) 0.550 0.824 ( 0.185 0.000 0.000) 0.185 0.827 ( -1.534 0.000 0.000) 1.534 0.829 ( -0.648 0.000 0.000) 0.648 0.856 ( -2.202 0.000 0.000) 2.202 0.866 ( 1.873 0.000 0.000) 1.873 0.870 ( -1.117 0.000 0.000) 1.117 0.882 ( -0.422 0.000 0.000) 0.422 0.884 ( -0.071 0.000 0.000) 0.071 0.884 ( -0.300 0.000 0.000) 0.300 0.889 ( -1.265 0.000 0.000) 1.265 0.906 ( 0.822 0.000 0.000) 0.822 0.909 ( 1.019 0.000 0.000) 1.019 0.926 ( 0.905 0.000 0.000) 0.905 0.931 ( 0.423 0.000 0.000) 0.423 0.941 ( -3.463 0.000 0.000) 3.463 0.962 ( 3.029 0.000 0.000) 3.029 0.968 ( -0.278 0.000 0.000) 0.278 0.996 ( -2.031 0.000 0.000) 2.031 1.023 ( -0.280 0.000 0.000) 0.280 1.027 ( -0.607 0.000 0.000) 0.607 1.035 ( -0.160 0.000 0.000) 0.160 1.035 ( -1.669 0.000 0.000) 1.669 1.036 ( -1.182 0.000 0.000) 1.182 1.049 ( -2.692 0.000 0.000) 2.692 1.062 ( 1.372 0.000 0.000) 1.372 1.064 ( 0.741 0.000 0.000) 0.741 1.108 ( 2.215 0.000 0.000) 2.215 1.110 ( 0.731 0.000 0.000) 0.731 1.122 ( 2.069 0.000 0.000) 2.069 1.152 ( 0.587 0.000 0.000) 0.587 1.166 ( -1.642 0.000 0.000) 1.642 1.176 ( 3.660 0.000 0.000) 3.660 1.201 ( -1.133 0.000 0.000) 1.133 1.208 ( -0.577 0.000 0.000) 0.577 1.243 ( 0.833 0.000 0.000) 0.833 1.247 ( 1.623 0.000 0.000) 1.623 1.270 ( 0.271 0.000 0.000) 0.271 1.289 ( -2.418 0.000 0.000) 2.418 1.290 ( -1.726 0.000 0.000) 1.726 1.304 ( -0.117 0.000 0.000) 0.117 1.310 ( 0.825 0.000 0.000) 0.825 1.347 ( 0.479 0.000 0.000) 0.479 1.375 ( 2.804 0.000 0.000) 2.804 1.418 ( 2.178 0.000 0.000) 2.178 1.451 ( 0.968 0.000 0.000) 0.968 1.459 ( 3.154 0.000 0.000) 3.154 1.489 ( -2.838 0.000 0.000) 2.838 1.505 ( 0.008 0.000 0.000) 0.008 1.517 ( -1.398 0.000 0.000) 1.398 1.522 ( 1.619 0.000 0.000) 1.619 1.595 ( 0.743 0.000 0.000) 0.743 1.608 ( -2.154 0.000 0.000) 2.154 1.611 ( -1.598 0.000 0.000) 1.598 1.614 ( 0.893 0.000 0.000) 0.893 1.618 ( -1.250 0.000 0.000) 1.250 1.646 ( -2.123 0.000 0.000) 2.123 1.662 ( -0.751 0.000 0.000) 0.751 1.707 ( 2.341 0.000 0.000) 2.341 1.714 ( 2.268 0.000 0.000) 2.268 1.725 ( -0.659 0.000 0.000) 0.659 1.752 ( 0.903 0.000 0.000) 0.903 1.762 ( -0.221 0.000 0.000) 0.221 1.793 ( 0.469 0.000 0.000) 0.469 1.794 ( -2.281 0.000 0.000) 2.281 1.883 ( -0.762 0.000 0.000) 0.762 1.914 ( -0.734 0.000 0.000) 0.734 1.970 ( -1.544 0.000 0.000) 1.544 2.073 ( -3.843 0.000 0.000) 3.843 2.096 ( -1.112 0.000 0.000) 1.112 2.101 ( -2.873 0.000 0.000) 2.873 2.123 ( -0.094 0.000 0.000) 0.094 2.144 ( -3.247 0.000 0.000) 3.247 2.150 ( -4.924 0.000 0.000) 4.924 2.169 ( 0.723 0.000 0.000) 0.723 2.190 ( 0.419 0.000 0.000) 0.419 2.213 ( -1.385 0.000 0.000) 1.385 2.224 ( -0.115 0.000 0.000) 0.115 2.231 ( -1.571 0.000 0.000) 1.571 2.252 ( -0.042 0.000 0.000) 0.042 2.263 ( -1.812 0.000 0.000) 1.812 2.285 ( -2.275 0.000 0.000) 2.275 2.287 ( 0.796 0.000 0.000) 0.796 2.308 ( 0.112 0.000 0.000) 0.112 2.314 ( -0.754 0.000 0.000) 0.754 2.405 ( 1.736 0.000 0.000) 1.736 2.424 ( 2.760 0.000 0.000) 2.760 2.426 ( 1.413 0.000 0.000) 1.413 2.445 ( 1.349 0.000 0.000) 1.349 2.456 ( 0.547 0.000 0.000) 0.547 2.501 ( 2.363 0.000 0.000) 2.363 2.542 ( -0.247 0.000 0.000) 0.247 2.598 ( -2.016 0.000 0.000) 2.016 2.612 ( 0.039 0.000 0.000) 0.039 2.636 ( -0.288 0.000 0.000) 0.288 2.666 ( -0.116 0.000 0.000) 0.116 2.676 ( 3.749 0.000 0.000) 3.749 2.683 ( 0.755 0.000 0.000) 0.755 2.697 ( -3.758 0.000 0.000) 3.758 2.699 ( -1.627 0.000 0.000) 1.627 2.746 ( 0.846 0.000 0.000) 0.846 2.771 ( -0.315 0.000 0.000) 0.315 2.772 ( 0.807 0.000 0.000) 0.807 2.800 ( -2.501 0.000 0.000) 2.501 2.862 ( -1.871 0.000 0.000) 1.871 2.966 ( -2.715 0.000 0.000) 2.715 3.005 ( -4.509 0.000 0.000) 4.509 3.097 ( -1.735 0.000 0.000) 1.735 3.151 ( -5.379 0.000 0.000) 5.379 3.243 ( 0.288 0.000 0.000) 0.288 3.266 ( 0.544 0.000 0.000) 0.544 3.282 ( 0.361 0.000 0.000) 0.361 3.301 ( -0.265 0.000 0.000) 0.265 3.401 ( 9.931 0.000 0.000) 9.931 3.419 ( 8.987 0.000 0.000) 8.987 3.483 ( 12.059 0.000 0.000) 12.059 3.514 ( 0.742 0.000 0.000) 0.742 3.524 ( 0.368 0.000 0.000) 0.368 3.545 ( -0.302 0.000 0.000) 0.302 3.550 ( 0.142 0.000 0.000) 0.142 3.768 ( 0.669 0.000 0.000) 0.669 3.784 ( -0.626 0.000 0.000) 0.626 3.831 ( -0.594 0.000 0.000) 0.594 3.874 ( 3.917 0.000 0.000) 3.917 3.878 ( 0.069 0.000 0.000) 0.069 4.017 ( -1.626 0.000 0.000) 1.626 4.031 ( 1.034 0.000 0.000) 1.034 4.031 ( 1.037 0.000 0.000) 1.037 4.097 ( 0.661 0.000 0.000) 0.661 4.192 ( -1.899 0.000 0.000) 1.899 4.223 ( -2.503 0.000 0.000) 2.503 4.281 ( 0.662 0.000 0.000) 0.662 4.341 ( 2.743 0.000 0.000) 2.743 4.367 ( -5.980 0.000 0.000) 5.980 4.439 ( -2.736 0.000 0.000) 2.736 4.501 ( -2.086 0.000 0.000) 2.086 4.515 ( -3.187 0.000 0.000) 3.187 4.515 ( -0.084 0.000 0.000) 0.084 4.542 ( -2.217 0.000 0.000) 2.217 4.588 ( -4.110 0.000 0.000) 4.110 4.602 ( -0.641 0.000 0.000) 0.641 4.744 ( 1.480 0.000 0.000) 1.480 4.754 ( -0.054 0.000 0.000) 0.054 4.782 ( -0.219 0.000 0.000) 0.219 4.792 ( -0.080 0.000 0.000) 0.080 4.795 ( -1.001 0.000 0.000) 1.001 4.815 ( 0.874 0.000 0.000) 0.874 4.834 ( 2.049 0.000 0.000) 2.049 4.848 ( -0.381 0.000 0.000) 0.381 4.884 ( 0.104 0.000 0.000) 0.104 4.893 ( -0.495 0.000 0.000) 0.495 4.896 ( 1.094 0.000 0.000) 1.094 4.923 ( 0.182 0.000 0.000) 0.182 4.928 ( -0.659 0.000 0.000) 0.659 4.958 ( -1.032 0.000 0.000) 1.032 4.961 ( -0.843 0.000 0.000) 0.843 5.004 ( -1.098 0.000 0.000) 1.098 5.120 ( -0.014 0.000 0.000) 0.014 5.159 ( -0.104 0.000 0.000) 0.104 5.219 ( -0.659 0.000 0.000) 0.659 5.238 ( -1.551 0.000 0.000) 1.551 5.240 ( -0.433 0.000 0.000) 0.433 5.267 ( -1.225 0.000 0.000) 1.225 5.268 ( -0.277 0.000 0.000) 0.277 5.269 ( -0.444 0.000 0.000) 0.444 8.277 ( -0.519 0.000 0.000) 0.519 8.291 ( 0.225 0.000 0.000) 0.225 8.314 ( -0.275 0.000 0.000) 0.275 8.320 ( -0.403 0.000 0.000) 0.403 8.332 ( 0.266 0.000 0.000) 0.266 8.351 ( 0.506 0.000 0.000) 0.506 8.375 ( -0.371 0.000 0.000) 0.371 8.400 ( 0.170 0.000 0.000) 0.170 8.964 ( 0.029 0.000 0.000) 0.029 8.988 ( 0.863 0.000 0.000) 0.863 8.997 ( -0.196 0.000 0.000) 0.196 9.006 ( 0.657 0.000 0.000) 0.657 9.050 ( -0.866 0.000 0.000) 0.866 9.050 ( -0.908 0.000 0.000) 0.908 9.100 ( -0.167 0.000 0.000) 0.167 9.103 ( 0.247 0.000 0.000) 0.247 9.651 ( 1.203 0.000 0.000) 1.203 9.675 ( 0.968 0.000 0.000) 0.968 9.691 ( 0.757 0.000 0.000) 0.757 9.694 ( 0.050 0.000 0.000) 0.050 9.702 ( 1.133 0.000 0.000) 1.133 9.714 ( 0.816 0.000 0.000) 0.816 9.724 ( 0.032 0.000 0.000) 0.032 9.906 ( -2.346 0.000 0.000) 2.346 10.205 ( 0.188 0.000 0.000) 0.188 10.214 ( -0.035 0.000 0.000) 0.035 10.221 ( 0.223 0.000 0.000) 0.223 10.239 ( 0.019 0.000 0.000) 0.019 10.251 ( 0.534 0.000 0.000) 0.534 10.252 ( -0.289 0.000 0.000) 0.289 10.299 ( -1.072 0.000 0.000) 1.072 10.314 ( -0.459 0.000 0.000) 0.459 ======================= Grid point 2 (3/16) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 7.741 0.000 0.000) 7.741 0.424 ( 9.200 0.000 0.000) 9.200 0.584 ( 0.182 0.000 0.000) 0.182 0.586 ( 1.629 0.000 0.000) 1.629 0.586 ( 1.628 0.000 0.000) 1.628 0.621 ( 1.095 0.000 0.000) 1.095 0.632 ( -0.252 0.000 0.000) 0.252 0.644 ( 1.880 0.000 0.000) 1.880 0.653 ( 0.235 0.000 0.000) 0.235 0.677 ( -1.239 0.000 0.000) 1.239 0.688 ( 0.098 0.000 0.000) 0.098 0.689 ( 6.895 0.000 0.000) 6.895 0.716 ( -2.628 0.000 0.000) 2.628 0.733 ( 0.807 0.000 0.000) 0.807 0.742 ( -0.213 0.000 0.000) 0.213 0.749 ( 1.708 0.000 0.000) 1.708 0.768 ( -2.224 0.000 0.000) 2.224 0.780 ( -0.256 0.000 0.000) 0.256 0.799 ( 2.149 0.000 0.000) 2.149 0.800 ( -0.965 0.000 0.000) 0.965 0.802 ( -1.075 0.000 0.000) 1.075 0.805 ( -1.778 0.000 0.000) 1.778 0.822 ( -0.266 0.000 0.000) 0.266 0.847 ( -2.584 0.000 0.000) 2.584 0.859 ( -1.928 0.000 0.000) 1.928 0.860 ( -0.604 0.000 0.000) 0.604 0.863 ( 0.582 0.000 0.000) 0.582 0.880 ( 0.808 0.000 0.000) 0.808 0.881 ( 1.501 0.000 0.000) 1.501 0.896 ( -0.383 0.000 0.000) 0.383 0.909 ( 1.530 0.000 0.000) 1.530 0.918 ( -0.108 0.000 0.000) 0.108 0.933 ( -0.043 0.000 0.000) 0.043 0.934 ( -0.667 0.000 0.000) 0.667 0.938 ( 1.709 0.000 0.000) 1.709 0.955 ( -0.868 0.000 0.000) 0.868 0.957 ( -0.954 0.000 0.000) 0.954 0.987 ( -1.298 0.000 0.000) 1.298 0.993 ( -2.076 0.000 0.000) 2.076 1.000 ( -2.347 0.000 0.000) 2.347 1.015 ( 0.567 0.000 0.000) 0.567 1.020 ( -0.085 0.000 0.000) 0.085 1.032 ( 0.943 0.000 0.000) 0.943 1.049 ( 1.247 0.000 0.000) 1.247 1.079 ( 1.040 0.000 0.000) 1.040 1.104 ( 2.811 0.000 0.000) 2.811 1.125 ( 1.019 0.000 0.000) 1.019 1.130 ( -1.476 0.000 0.000) 1.476 1.137 ( 0.744 0.000 0.000) 0.744 1.149 ( 0.179 0.000 0.000) 0.179 1.152 ( -0.465 0.000 0.000) 0.465 1.180 ( -0.964 0.000 0.000) 0.964 1.194 ( 0.549 0.000 0.000) 0.549 1.213 ( 0.317 0.000 0.000) 0.317 1.238 ( -1.257 0.000 0.000) 1.257 1.241 ( -0.884 0.000 0.000) 0.884 1.260 ( -0.842 0.000 0.000) 0.842 1.287 ( -1.476 0.000 0.000) 1.476 1.296 ( 0.436 0.000 0.000) 0.436 1.331 ( 5.318 0.000 0.000) 5.318 1.335 ( 1.381 0.000 0.000) 1.381 1.352 ( 0.003 0.000 0.000) 0.003 1.410 ( -4.590 0.000 0.000) 4.590 1.442 ( 3.251 0.000 0.000) 3.251 1.443 ( 0.617 0.000 0.000) 0.617 1.462 ( -0.833 0.000 0.000) 0.833 1.478 ( -2.472 0.000 0.000) 2.472 1.505 ( 0.621 0.000 0.000) 0.621 1.531 ( 3.384 0.000 0.000) 3.384 1.556 ( -2.751 0.000 0.000) 2.751 1.560 ( 1.895 0.000 0.000) 1.895 1.592 ( 0.082 0.000 0.000) 0.082 1.600 ( -0.697 0.000 0.000) 0.697 1.604 ( -1.829 0.000 0.000) 1.829 1.607 ( -0.235 0.000 0.000) 0.235 1.643 ( 1.028 0.000 0.000) 1.028 1.644 ( -0.226 0.000 0.000) 0.226 1.713 ( -1.155 0.000 0.000) 1.155 1.733 ( -1.454 0.000 0.000) 1.454 1.743 ( 0.625 0.000 0.000) 0.625 1.750 ( -1.142 0.000 0.000) 1.142 1.757 ( 2.332 0.000 0.000) 2.332 1.783 ( 1.456 0.000 0.000) 1.456 1.815 ( 1.700 0.000 0.000) 1.700 1.865 ( -0.825 0.000 0.000) 0.825 1.894 ( -1.376 0.000 0.000) 1.376 1.935 ( -1.857 0.000 0.000) 1.857 1.958 ( -5.582 0.000 0.000) 5.582 2.052 ( -1.968 0.000 0.000) 1.968 2.074 ( -3.175 0.000 0.000) 3.175 2.081 ( -0.437 0.000 0.000) 0.437 2.102 ( -2.147 0.000 0.000) 2.147 2.117 ( 0.386 0.000 0.000) 0.386 2.163 ( -1.545 0.000 0.000) 1.545 2.201 ( -0.010 0.000 0.000) 0.010 2.209 ( 1.383 0.000 0.000) 1.383 2.210 ( -0.233 0.000 0.000) 0.233 2.221 ( -0.376 0.000 0.000) 0.376 2.235 ( -1.623 0.000 0.000) 1.623 2.247 ( 0.368 0.000 0.000) 0.368 2.259 ( 0.331 0.000 0.000) 0.331 2.272 ( -2.797 0.000 0.000) 2.797 2.290 ( -0.762 0.000 0.000) 0.762 2.309 ( 0.066 0.000 0.000) 0.066 2.383 ( -2.953 0.000 0.000) 2.953 2.454 ( 0.713 0.000 0.000) 0.713 2.461 ( 2.021 0.000 0.000) 2.021 2.473 ( 1.069 0.000 0.000) 1.069 2.474 ( 0.195 0.000 0.000) 0.195 2.506 ( -3.731 0.000 0.000) 3.731 2.533 ( 1.283 0.000 0.000) 1.283 2.577 ( -0.028 0.000 0.000) 0.028 2.617 ( -2.397 0.000 0.000) 2.397 2.625 ( 0.421 0.000 0.000) 0.421 2.628 ( -2.566 0.000 0.000) 2.566 2.645 ( -0.371 0.000 0.000) 0.371 2.668 ( -2.420 0.000 0.000) 2.420 2.669 ( 0.128 0.000 0.000) 0.128 2.751 ( -1.076 0.000 0.000) 1.076 2.759 ( -0.742 0.000 0.000) 0.742 2.774 ( 5.652 0.000 0.000) 5.652 2.793 ( 0.975 0.000 0.000) 0.975 2.807 ( 2.255 0.000 0.000) 2.255 2.853 ( 0.727 0.000 0.000) 0.727 2.903 ( -2.902 0.000 0.000) 2.902 2.910 ( -4.727 0.000 0.000) 4.727 3.023 ( -6.779 0.000 0.000) 6.779 3.044 ( -3.291 0.000 0.000) 3.291 3.249 ( 0.330 0.000 0.000) 0.330 3.275 ( 0.541 0.000 0.000) 0.541 3.289 ( 0.367 0.000 0.000) 0.367 3.294 ( -0.532 0.000 0.000) 0.532 3.520 ( 0.902 0.000 0.000) 0.902 3.533 ( 0.472 0.000 0.000) 0.472 3.544 ( 0.183 0.000 0.000) 0.183 3.551 ( 0.028 0.000 0.000) 0.028 3.631 ( 12.180 0.000 0.000) 12.180 3.651 ( 12.534 0.000 0.000) 12.534 3.732 ( 12.435 0.000 0.000) 12.435 3.781 ( 1.190 0.000 0.000) 1.190 3.797 ( 1.995 0.000 0.000) 1.995 3.843 ( 1.454 0.000 0.000) 1.454 3.881 ( 0.453 0.000 0.000) 0.453 3.947 ( 0.313 0.000 0.000) 0.313 4.004 ( 2.896 0.000 0.000) 2.896 4.037 ( -1.239 0.000 0.000) 1.239 4.052 ( 1.121 0.000 0.000) 1.121 4.103 ( -0.484 0.000 0.000) 0.484 4.166 ( -3.555 0.000 0.000) 3.555 4.173 ( 1.331 0.000 0.000) 1.331 4.196 ( -9.451 0.000 0.000) 9.451 4.286 ( -0.745 0.000 0.000) 0.745 4.368 ( -1.046 0.000 0.000) 1.046 4.384 ( -3.083 0.000 0.000) 3.083 4.445 ( -3.148 0.000 0.000) 3.148 4.446 ( -3.069 0.000 0.000) 3.069 4.470 ( -4.937 0.000 0.000) 4.937 4.484 ( -5.862 0.000 0.000) 5.862 4.516 ( 0.121 0.000 0.000) 0.121 4.574 ( -2.177 0.000 0.000) 2.177 4.762 ( 0.761 0.000 0.000) 0.761 4.774 ( 0.983 0.000 0.000) 0.983 4.780 ( -0.162 0.000 0.000) 0.162 4.788 ( 0.703 0.000 0.000) 0.703 4.792 ( 0.467 0.000 0.000) 0.467 4.828 ( 0.348 0.000 0.000) 0.348 4.850 ( 0.626 0.000 0.000) 0.626 4.872 ( 1.601 0.000 0.000) 1.601 4.882 ( -0.348 0.000 0.000) 0.348 4.884 ( -0.395 0.000 0.000) 0.395 4.914 ( 0.352 0.000 0.000) 0.352 4.914 ( -0.433 0.000 0.000) 0.433 4.929 ( 0.316 0.000 0.000) 0.316 4.931 ( -1.575 0.000 0.000) 1.575 4.954 ( 0.377 0.000 0.000) 0.377 4.985 ( -0.662 0.000 0.000) 0.662 5.124 ( 0.475 0.000 0.000) 0.475 5.158 ( 0.071 0.000 0.000) 0.071 5.201 ( -1.078 0.000 0.000) 1.078 5.203 ( -1.839 0.000 0.000) 1.839 5.232 ( -0.291 0.000 0.000) 0.291 5.244 ( -0.926 0.000 0.000) 0.926 5.257 ( -0.721 0.000 0.000) 0.721 5.258 ( -0.692 0.000 0.000) 0.692 8.270 ( -0.054 0.000 0.000) 0.054 8.291 ( -0.218 0.000 0.000) 0.218 8.305 ( -0.624 0.000 0.000) 0.624 8.308 ( -0.831 0.000 0.000) 0.831 8.339 ( 0.540 0.000 0.000) 0.540 8.365 ( 0.723 0.000 0.000) 0.723 8.370 ( -0.090 0.000 0.000) 0.090 8.398 ( -0.497 0.000 0.000) 0.497 8.969 ( 0.464 0.000 0.000) 0.464 8.995 ( 0.107 0.000 0.000) 0.107 9.009 ( 1.315 0.000 0.000) 1.315 9.024 ( 1.068 0.000 0.000) 1.068 9.030 ( -1.163 0.000 0.000) 1.163 9.031 ( -0.962 0.000 0.000) 0.962 9.090 ( -0.804 0.000 0.000) 0.804 9.097 ( -0.904 0.000 0.000) 0.904 9.683 ( 2.013 0.000 0.000) 2.013 9.697 ( 1.093 0.000 0.000) 1.093 9.699 ( 0.451 0.000 0.000) 0.451 9.710 ( 1.098 0.000 0.000) 1.098 9.724 ( 0.872 0.000 0.000) 0.872 9.727 ( 0.266 0.000 0.000) 0.266 9.730 ( 0.606 0.000 0.000) 0.606 9.848 ( -3.258 0.000 0.000) 3.258 10.209 ( 0.199 0.000 0.000) 0.199 10.214 ( 0.009 0.000 0.000) 0.009 10.226 ( 0.295 0.000 0.000) 0.295 10.242 ( 0.264 0.000 0.000) 0.264 10.245 ( -0.364 0.000 0.000) 0.364 10.263 ( 0.635 0.000 0.000) 0.635 10.277 ( -1.053 0.000 0.000) 1.053 10.302 ( -0.700 0.000 0.000) 0.700 ======================= Grid point 3 (4/16) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 5.291 0.000 0.000) 5.291 0.574 ( -1.602 0.000 0.000) 1.602 0.583 ( 7.074 0.000 0.000) 7.074 0.607 ( 0.774 0.000 0.000) 0.774 0.611 ( 0.743 0.000 0.000) 0.743 0.650 ( 1.114 0.000 0.000) 1.114 0.655 ( 0.954 0.000 0.000) 0.954 0.657 ( -0.174 0.000 0.000) 0.174 0.667 ( 0.579 0.000 0.000) 0.579 0.669 ( 0.126 0.000 0.000) 0.126 0.675 ( -1.459 0.000 0.000) 1.459 0.682 ( -0.037 0.000 0.000) 0.037 0.683 ( -2.115 0.000 0.000) 2.115 0.711 ( -0.181 0.000 0.000) 0.181 0.727 ( -1.231 0.000 0.000) 1.231 0.728 ( -4.282 0.000 0.000) 4.282 0.774 ( -0.026 0.000 0.000) 0.026 0.784 ( -0.090 0.000 0.000) 0.090 0.785 ( -0.676 0.000 0.000) 0.676 0.785 ( -0.495 0.000 0.000) 0.495 0.814 ( 0.399 0.000 0.000) 0.399 0.819 ( -1.392 0.000 0.000) 1.392 0.821 ( 1.609 0.000 0.000) 1.609 0.822 ( -1.375 0.000 0.000) 1.375 0.832 ( 1.903 0.000 0.000) 1.903 0.844 ( 1.196 0.000 0.000) 1.196 0.862 ( -1.151 0.000 0.000) 1.151 0.882 ( -0.939 0.000 0.000) 0.939 0.899 ( 0.404 0.000 0.000) 0.404 0.908 ( -0.917 0.000 0.000) 0.917 0.908 ( -0.619 0.000 0.000) 0.619 0.917 ( 1.430 0.000 0.000) 1.430 0.917 ( -1.912 0.000 0.000) 1.912 0.941 ( 0.921 0.000 0.000) 0.921 0.951 ( 1.254 0.000 0.000) 1.254 0.952 ( -2.109 0.000 0.000) 2.109 0.952 ( 0.829 0.000 0.000) 0.829 0.962 ( -0.285 0.000 0.000) 0.285 0.976 ( 0.040 0.000 0.000) 0.040 0.976 ( -0.289 0.000 0.000) 0.289 1.022 ( 0.170 0.000 0.000) 0.170 1.024 ( 0.248 0.000 0.000) 0.248 1.055 ( 1.110 0.000 0.000) 1.110 1.064 ( 0.207 0.000 0.000) 0.207 1.101 ( -0.512 0.000 0.000) 0.512 1.120 ( -2.130 0.000 0.000) 2.130 1.124 ( 0.997 0.000 0.000) 0.997 1.128 ( -0.409 0.000 0.000) 0.409 1.163 ( 3.303 0.000 0.000) 3.303 1.173 ( 2.735 0.000 0.000) 2.735 1.184 ( 4.289 0.000 0.000) 4.289 1.191 ( 1.730 0.000 0.000) 1.730 1.197 ( 0.405 0.000 0.000) 0.405 1.222 ( -1.220 0.000 0.000) 1.220 1.223 ( -0.807 0.000 0.000) 0.807 1.243 ( 1.895 0.000 0.000) 1.895 1.248 ( -0.808 0.000 0.000) 0.808 1.255 ( -1.318 0.000 0.000) 1.318 1.281 ( -1.829 0.000 0.000) 1.829 1.295 ( -5.620 0.000 0.000) 5.620 1.354 ( 0.501 0.000 0.000) 0.501 1.359 ( -0.135 0.000 0.000) 0.135 1.412 ( 2.617 0.000 0.000) 2.617 1.433 ( -1.021 0.000 0.000) 1.021 1.436 ( -0.930 0.000 0.000) 0.930 1.448 ( -0.442 0.000 0.000) 0.442 1.503 ( 2.670 0.000 0.000) 2.670 1.509 ( -1.588 0.000 0.000) 1.588 1.511 ( -0.805 0.000 0.000) 0.805 1.552 ( -2.221 0.000 0.000) 2.221 1.581 ( 0.994 0.000 0.000) 0.994 1.589 ( 0.410 0.000 0.000) 0.410 1.595 ( 0.931 0.000 0.000) 0.931 1.596 ( -0.609 0.000 0.000) 0.609 1.601 ( 0.385 0.000 0.000) 0.385 1.616 ( -2.354 0.000 0.000) 2.354 1.681 ( 2.945 0.000 0.000) 2.945 1.687 ( 0.126 0.000 0.000) 0.126 1.715 ( -2.155 0.000 0.000) 2.155 1.732 ( -1.884 0.000 0.000) 1.884 1.765 ( 2.359 0.000 0.000) 2.359 1.786 ( 0.396 0.000 0.000) 0.396 1.818 ( 2.001 0.000 0.000) 2.001 1.845 ( 1.075 0.000 0.000) 1.075 1.855 ( -0.276 0.000 0.000) 0.276 1.859 ( -2.104 0.000 0.000) 2.104 1.890 ( -1.069 0.000 0.000) 1.069 1.901 ( -1.516 0.000 0.000) 1.516 2.036 ( -0.483 0.000 0.000) 0.483 2.049 ( 1.256 0.000 0.000) 1.256 2.054 ( -2.087 0.000 0.000) 2.087 2.073 ( -0.654 0.000 0.000) 0.654 2.120 ( -0.191 0.000 0.000) 0.191 2.128 ( -1.388 0.000 0.000) 1.388 2.208 ( 0.462 0.000 0.000) 0.462 2.211 ( 0.083 0.000 0.000) 0.083 2.214 ( -0.131 0.000 0.000) 0.131 2.215 ( -0.213 0.000 0.000) 0.213 2.238 ( -0.194 0.000 0.000) 0.194 2.242 ( 1.447 0.000 0.000) 1.447 2.260 ( -1.879 0.000 0.000) 1.879 2.260 ( 0.080 0.000 0.000) 0.080 2.275 ( 1.283 0.000 0.000) 1.283 2.309 ( -1.498 0.000 0.000) 1.498 2.342 ( 1.273 0.000 0.000) 1.273 2.415 ( -4.858 0.000 0.000) 4.858 2.465 ( -0.400 0.000 0.000) 0.400 2.473 ( -0.886 0.000 0.000) 0.886 2.479 ( 2.101 0.000 0.000) 2.101 2.496 ( 1.097 0.000 0.000) 1.097 2.558 ( 0.501 0.000 0.000) 0.501 2.581 ( 0.109 0.000 0.000) 0.109 2.586 ( -0.197 0.000 0.000) 0.197 2.597 ( -3.394 0.000 0.000) 3.394 2.604 ( -0.034 0.000 0.000) 0.034 2.614 ( -0.777 0.000 0.000) 0.777 2.650 ( 0.803 0.000 0.000) 0.803 2.696 ( -3.683 0.000 0.000) 3.683 2.705 ( 2.232 0.000 0.000) 2.232 2.741 ( -1.337 0.000 0.000) 1.337 2.809 ( 0.798 0.000 0.000) 0.798 2.837 ( -2.478 0.000 0.000) 2.478 2.844 ( 1.415 0.000 0.000) 1.415 2.868 ( -1.100 0.000 0.000) 1.100 2.879 ( 1.625 0.000 0.000) 1.625 2.884 ( 5.232 0.000 0.000) 5.232 2.921 ( -3.318 0.000 0.000) 3.318 2.973 ( -3.974 0.000 0.000) 3.974 3.260 ( 0.872 0.000 0.000) 0.872 3.280 ( -0.935 0.000 0.000) 0.935 3.287 ( 0.557 0.000 0.000) 0.557 3.293 ( -0.032 0.000 0.000) 0.032 3.534 ( 0.544 0.000 0.000) 0.544 3.539 ( 0.041 0.000 0.000) 0.041 3.548 ( 0.153 0.000 0.000) 0.153 3.550 ( -0.092 0.000 0.000) 0.092 3.831 ( 3.903 0.000 0.000) 3.903 3.834 ( 7.216 0.000 0.000) 7.216 3.853 ( 3.130 0.000 0.000) 3.130 3.865 ( 4.925 0.000 0.000) 4.925 3.874 ( 1.801 0.000 0.000) 1.801 3.897 ( 0.902 0.000 0.000) 0.902 3.904 ( 2.114 0.000 0.000) 2.114 3.931 ( 0.663 0.000 0.000) 0.663 3.978 ( -3.849 0.000 0.000) 3.849 4.017 ( 1.131 0.000 0.000) 1.131 4.057 ( -2.072 0.000 0.000) 2.072 4.081 ( -4.797 0.000 0.000) 4.797 4.108 ( 3.959 0.000 0.000) 3.959 4.159 ( 4.843 0.000 0.000) 4.843 4.237 ( -3.690 0.000 0.000) 3.690 4.248 ( 5.509 0.000 0.000) 5.509 4.260 ( -8.621 0.000 0.000) 8.621 4.331 ( -1.368 0.000 0.000) 1.368 4.364 ( -5.870 0.000 0.000) 5.870 4.370 ( -4.646 0.000 0.000) 4.646 4.413 ( -0.374 0.000 0.000) 0.374 4.419 ( -0.786 0.000 0.000) 0.786 4.518 ( 0.142 0.000 0.000) 0.142 4.532 ( -1.566 0.000 0.000) 1.566 4.775 ( 0.450 0.000 0.000) 0.450 4.779 ( -0.001 0.000 0.000) 0.001 4.789 ( 0.793 0.000 0.000) 0.793 4.798 ( 0.060 0.000 0.000) 0.060 4.813 ( 1.094 0.000 0.000) 1.094 4.828 ( -0.387 0.000 0.000) 0.387 4.869 ( 1.247 0.000 0.000) 1.247 4.875 ( -0.227 0.000 0.000) 0.227 4.876 ( -0.351 0.000 0.000) 0.351 4.892 ( -0.206 0.000 0.000) 0.206 4.904 ( -0.398 0.000 0.000) 0.398 4.912 ( -0.363 0.000 0.000) 0.363 4.917 ( 0.619 0.000 0.000) 0.619 4.929 ( -0.392 0.000 0.000) 0.392 4.966 ( 0.599 0.000 0.000) 0.599 4.976 ( -0.415 0.000 0.000) 0.415 5.140 ( 1.213 0.000 0.000) 1.213 5.164 ( 0.561 0.000 0.000) 0.561 5.169 ( -1.647 0.000 0.000) 1.647 5.180 ( -1.018 0.000 0.000) 1.018 5.232 ( 0.312 0.000 0.000) 0.312 5.235 ( 0.052 0.000 0.000) 0.052 5.243 ( -0.706 0.000 0.000) 0.706 5.244 ( -0.688 0.000 0.000) 0.688 8.276 ( 0.569 0.000 0.000) 0.569 8.287 ( -0.025 0.000 0.000) 0.025 8.290 ( -0.840 0.000 0.000) 0.840 8.293 ( -0.582 0.000 0.000) 0.582 8.356 ( 1.132 0.000 0.000) 1.132 8.371 ( 0.188 0.000 0.000) 0.188 8.373 ( 0.109 0.000 0.000) 0.109 8.380 ( -1.215 0.000 0.000) 1.215 8.983 ( 0.978 0.000 0.000) 0.978 9.001 ( 0.496 0.000 0.000) 0.496 9.005 ( -1.264 0.000 0.000) 1.264 9.014 ( -0.773 0.000 0.000) 0.773 9.038 ( 1.605 0.000 0.000) 1.605 9.047 ( 1.200 0.000 0.000) 1.200 9.070 ( -1.176 0.000 0.000) 1.176 9.070 ( -1.626 0.000 0.000) 1.626 9.709 ( 0.499 0.000 0.000) 0.499 9.712 ( 0.310 0.000 0.000) 0.310 9.722 ( 1.356 0.000 0.000) 1.356 9.733 ( 0.003 0.000 0.000) 0.003 9.733 ( 0.278 0.000 0.000) 0.278 9.735 ( 1.931 0.000 0.000) 1.931 9.736 ( 0.035 0.000 0.000) 0.035 9.786 ( -2.999 0.000 0.000) 2.999 10.212 ( 0.121 0.000 0.000) 0.121 10.214 ( -0.031 0.000 0.000) 0.031 10.232 ( 0.326 0.000 0.000) 0.326 10.239 ( -0.339 0.000 0.000) 0.339 10.249 ( 0.445 0.000 0.000) 0.445 10.260 ( -0.705 0.000 0.000) 0.705 10.276 ( 0.654 0.000 0.000) 0.654 10.289 ( -0.669 0.000 0.000) 0.669 ======================= Grid point 7 (5/16) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 0.000 11.255 0.000) 11.255 0.274 ( 0.000 12.488 0.000) 12.488 0.397 ( 0.000 14.784 0.000) 14.784 0.466 ( 0.000 -5.843 0.000) 5.843 0.493 ( 0.000 -6.979 0.000) 6.979 0.605 ( 0.000 -0.622 0.000) 0.622 0.626 ( 0.000 1.111 0.000) 1.111 0.630 ( 0.000 -2.078 0.000) 2.078 0.641 ( 0.000 -2.332 0.000) 2.332 0.648 ( 0.000 0.523 0.000) 0.523 0.671 ( 0.000 0.498 0.000) 0.498 0.690 ( 0.000 -2.309 0.000) 2.309 0.703 ( 0.000 -5.423 0.000) 5.423 0.711 ( 0.000 2.451 0.000) 2.451 0.719 ( 0.000 -2.035 0.000) 2.035 0.742 ( 0.000 1.212 0.000) 1.212 0.742 ( 0.000 -1.072 0.000) 1.072 0.753 ( 0.000 0.164 0.000) 0.164 0.777 ( 0.000 -2.206 0.000) 2.206 0.798 ( 0.000 -3.580 0.000) 3.580 0.846 ( 0.000 1.831 0.000) 1.831 0.852 ( 0.000 1.134 0.000) 1.134 0.860 ( 0.000 0.228 0.000) 0.228 0.872 ( 0.000 1.018 0.000) 1.018 0.877 ( 0.000 0.324 0.000) 0.324 0.884 ( 0.000 0.769 0.000) 0.769 0.889 ( 0.000 -0.854 0.000) 0.854 0.893 ( 0.000 -0.473 0.000) 0.473 0.894 ( 0.000 -0.364 0.000) 0.364 0.901 ( 0.000 -0.170 0.000) 0.170 0.918 ( 0.000 1.492 0.000) 1.492 0.920 ( 0.000 0.561 0.000) 0.561 0.927 ( 0.000 0.341 0.000) 0.341 0.944 ( 0.000 1.939 0.000) 1.939 0.959 ( 0.000 3.513 0.000) 3.513 0.965 ( 0.000 -0.083 0.000) 0.083 0.981 ( 0.000 -6.474 0.000) 6.474 0.988 ( 0.000 1.662 0.000) 1.662 1.009 ( 0.000 -1.234 0.000) 1.234 1.009 ( 0.000 -0.198 0.000) 0.198 1.014 ( 0.000 -1.463 0.000) 1.463 1.037 ( 0.000 0.668 0.000) 0.668 1.038 ( 0.000 0.250 0.000) 0.250 1.046 ( 0.000 -2.626 0.000) 2.626 1.059 ( 0.000 0.186 0.000) 0.186 1.061 ( 0.000 -1.751 0.000) 1.751 1.069 ( 0.000 -0.198 0.000) 0.198 1.086 ( 0.000 -0.771 0.000) 0.771 1.118 ( 0.000 0.902 0.000) 0.902 1.128 ( 0.000 2.198 0.000) 2.198 1.134 ( 0.000 -0.294 0.000) 0.294 1.179 ( 0.000 -3.003 0.000) 3.003 1.214 ( 0.000 0.644 0.000) 0.644 1.227 ( 0.000 3.106 0.000) 3.106 1.230 ( 0.000 0.015 0.000) 0.015 1.254 ( 0.000 1.094 0.000) 1.094 1.261 ( 0.000 -0.498 0.000) 0.498 1.282 ( 0.000 -2.004 0.000) 2.004 1.295 ( 0.000 0.417 0.000) 0.417 1.315 ( 0.000 0.344 0.000) 0.344 1.367 ( 0.000 2.041 0.000) 2.041 1.401 ( 0.000 1.844 0.000) 1.844 1.405 ( 0.000 2.210 0.000) 2.210 1.414 ( 0.000 -2.003 0.000) 2.003 1.415 ( 0.000 0.473 0.000) 0.473 1.455 ( 0.000 0.927 0.000) 0.927 1.470 ( 0.000 -1.950 0.000) 1.950 1.473 ( 0.000 -2.722 0.000) 2.722 1.516 ( 0.000 3.559 0.000) 3.559 1.519 ( 0.000 0.581 0.000) 0.581 1.554 ( 0.000 -2.183 0.000) 2.183 1.577 ( 0.000 -0.593 0.000) 0.593 1.600 ( 0.000 0.518 0.000) 0.518 1.623 ( 0.000 0.162 0.000) 0.162 1.640 ( 0.000 -2.574 0.000) 2.574 1.653 ( 0.000 2.074 0.000) 2.074 1.660 ( 0.000 -1.070 0.000) 1.070 1.675 ( 0.000 2.324 0.000) 2.324 1.691 ( 0.000 -0.350 0.000) 0.350 1.717 ( 0.000 -1.855 0.000) 1.855 1.748 ( 0.000 -0.847 0.000) 0.847 1.748 ( 0.000 1.358 0.000) 1.358 1.752 ( 0.000 -0.979 0.000) 0.979 1.782 ( 0.000 -1.842 0.000) 1.842 1.937 ( 0.000 2.539 0.000) 2.539 1.975 ( 0.000 -1.126 0.000) 1.126 2.094 ( 0.000 0.694 0.000) 0.694 2.098 ( 0.000 0.617 0.000) 0.617 2.116 ( 0.000 0.191 0.000) 0.191 2.119 ( 0.000 -0.077 0.000) 0.077 2.158 ( 0.000 -0.670 0.000) 0.670 2.159 ( 0.000 -0.824 0.000) 0.824 2.161 ( 0.000 0.533 0.000) 0.533 2.176 ( 0.000 -0.856 0.000) 0.856 2.236 ( 0.000 0.997 0.000) 0.997 2.242 ( 0.000 0.059 0.000) 0.059 2.248 ( 0.000 -0.185 0.000) 0.185 2.249 ( 0.000 -0.225 0.000) 0.225 2.274 ( 0.000 0.901 0.000) 0.901 2.287 ( 0.000 -0.904 0.000) 0.904 2.290 ( 0.000 1.165 0.000) 1.165 2.307 ( 0.000 -0.398 0.000) 0.398 2.326 ( 0.000 1.740 0.000) 1.740 2.367 ( 0.000 1.663 0.000) 1.663 2.369 ( 0.000 -1.588 0.000) 1.588 2.405 ( 0.000 0.127 0.000) 0.127 2.420 ( 0.000 -0.909 0.000) 0.909 2.421 ( 0.000 -2.579 0.000) 2.579 2.430 ( 0.000 3.328 0.000) 3.328 2.513 ( 0.000 -4.890 0.000) 4.890 2.586 ( 0.000 3.044 0.000) 3.044 2.597 ( 0.000 0.233 0.000) 0.233 2.598 ( 0.000 0.188 0.000) 0.188 2.634 ( 0.000 -1.481 0.000) 1.481 2.651 ( 0.000 0.926 0.000) 0.926 2.663 ( 0.000 1.831 0.000) 1.831 2.677 ( 0.000 -1.493 0.000) 1.493 2.707 ( 0.000 3.084 0.000) 3.084 2.710 ( 0.000 -2.206 0.000) 2.206 2.753 ( 0.000 0.835 0.000) 0.835 2.754 ( 0.000 0.029 0.000) 0.029 2.768 ( 0.000 -0.427 0.000) 0.427 2.865 ( 0.000 1.590 0.000) 1.590 2.905 ( 0.000 -2.306 0.000) 2.306 3.020 ( 0.000 2.392 0.000) 2.392 3.076 ( 0.000 -2.479 0.000) 2.479 3.093 ( 0.000 2.821 0.000) 2.821 3.167 ( 0.000 -3.626 0.000) 3.626 3.245 ( 0.000 0.301 0.000) 0.301 3.251 ( 0.000 -0.227 0.000) 0.227 3.280 ( 0.000 0.200 0.000) 0.200 3.283 ( 0.000 -0.089 0.000) 0.089 3.313 ( 0.000 0.216 0.000) 0.216 3.318 ( 0.000 -0.236 0.000) 0.236 3.325 ( 0.000 0.068 0.000) 0.068 3.327 ( 0.000 -0.052 0.000) 0.052 3.522 ( 0.000 1.033 0.000) 1.033 3.523 ( 0.000 0.311 0.000) 0.311 3.536 ( 0.000 -0.932 0.000) 0.932 3.541 ( 0.000 -0.661 0.000) 0.661 3.767 ( 0.000 0.752 0.000) 0.752 3.786 ( 0.000 -0.970 0.000) 0.970 3.853 ( 0.000 0.475 0.000) 0.475 3.864 ( 0.000 -0.632 0.000) 0.632 4.056 ( 0.000 1.475 0.000) 1.475 4.080 ( 0.000 -0.814 0.000) 0.814 4.090 ( 0.000 5.710 0.000) 5.710 4.206 ( 0.000 4.010 0.000) 4.010 4.210 ( 0.000 -5.064 0.000) 5.064 4.271 ( 0.000 0.646 0.000) 0.646 4.288 ( 0.000 -0.782 0.000) 0.782 4.303 ( 0.000 -4.431 0.000) 4.431 4.432 ( 0.000 1.723 0.000) 1.723 4.477 ( 0.000 -2.160 0.000) 2.160 4.531 ( 0.000 1.157 0.000) 1.157 4.541 ( 0.000 1.699 0.000) 1.699 4.552 ( 0.000 -0.439 0.000) 0.439 4.581 ( 0.000 -1.879 0.000) 1.879 4.588 ( 0.000 2.180 0.000) 2.180 4.627 ( 0.000 -0.966 0.000) 0.966 4.728 ( 0.000 0.282 0.000) 0.282 4.750 ( 0.000 -1.850 0.000) 1.850 4.755 ( 0.000 0.582 0.000) 0.582 4.784 ( 0.000 -1.720 0.000) 1.720 4.841 ( 0.000 3.972 0.000) 3.972 4.854 ( 0.000 0.872 0.000) 0.872 4.864 ( 0.000 2.902 0.000) 2.902 4.870 ( 0.000 -0.618 0.000) 0.618 4.893 ( 0.000 -0.427 0.000) 0.427 4.902 ( 0.000 0.759 0.000) 0.759 4.907 ( 0.000 -1.421 0.000) 1.421 4.914 ( 0.000 -0.472 0.000) 0.472 4.945 ( 0.000 -2.061 0.000) 2.061 4.973 ( 0.000 -3.410 0.000) 3.410 5.001 ( 0.000 2.843 0.000) 2.843 5.056 ( 0.000 -2.119 0.000) 2.119 5.130 ( 0.000 0.798 0.000) 0.798 5.150 ( 0.000 -0.890 0.000) 0.890 5.231 ( 0.000 0.604 0.000) 0.604 5.244 ( 0.000 -0.373 0.000) 0.373 5.272 ( 0.000 0.772 0.000) 0.772 5.274 ( 0.000 0.393 0.000) 0.393 5.276 ( 0.000 0.222 0.000) 0.222 5.280 ( 0.000 -0.118 0.000) 0.118 8.289 ( 0.000 0.456 0.000) 0.456 8.293 ( 0.000 0.481 0.000) 0.481 8.303 ( 0.000 -0.929 0.000) 0.929 8.305 ( 0.000 -0.710 0.000) 0.710 8.352 ( 0.000 1.177 0.000) 1.177 8.361 ( 0.000 1.250 0.000) 1.250 8.372 ( 0.000 -0.681 0.000) 0.681 8.386 ( 0.000 -0.989 0.000) 0.989 8.967 ( 0.000 0.224 0.000) 0.224 8.973 ( 0.000 -0.341 0.000) 0.341 9.001 ( 0.000 0.248 0.000) 0.248 9.003 ( 0.000 0.072 0.000) 0.072 9.072 ( 0.000 0.991 0.000) 0.991 9.082 ( 0.000 0.264 0.000) 0.264 9.090 ( 0.000 -0.487 0.000) 0.487 9.092 ( 0.000 -0.753 0.000) 0.753 9.643 ( 0.000 0.384 0.000) 0.384 9.654 ( 0.000 -0.682 0.000) 0.682 9.690 ( 0.000 0.090 0.000) 0.090 9.693 ( 0.000 -0.117 0.000) 0.117 9.693 ( 0.000 0.589 0.000) 0.589 9.702 ( 0.000 -0.284 0.000) 0.284 9.759 ( 0.000 0.651 0.000) 0.651 9.774 ( 0.000 -0.634 0.000) 0.634 10.213 ( 0.000 0.876 0.000) 0.876 10.217 ( 0.000 0.152 0.000) 0.152 10.219 ( 0.000 0.012 0.000) 0.012 10.236 ( 0.000 -1.286 0.000) 1.286 10.240 ( 0.000 -0.008 0.000) 0.008 10.242 ( 0.000 -0.184 0.000) 0.184 10.339 ( 0.000 2.022 0.000) 2.022 10.382 ( 0.000 -1.780 0.000) 1.780 ======================= Grid point 8 (6/16) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( 3.900 6.806 0.000) 7.845 0.329 ( 4.901 9.339 0.000) 10.547 0.425 ( -0.654 -8.376 0.000) 8.402 0.512 ( 1.743 -6.506 0.000) 6.736 0.581 ( 11.193 8.979 0.000) 14.350 0.616 ( 0.917 0.018 0.000) 0.918 0.622 ( 0.734 0.450 0.000) 0.861 0.629 ( -0.578 0.029 0.000) 0.578 0.657 ( 0.287 1.113 0.000) 1.150 0.660 ( 0.346 0.810 0.000) 0.881 0.663 ( -0.905 1.274 0.000) 1.563 0.682 ( 0.268 -1.176 0.000) 1.206 0.701 ( -1.278 -1.421 0.000) 1.911 0.706 ( 1.223 -2.126 0.000) 2.453 0.711 ( -0.937 -2.456 0.000) 2.629 0.742 ( 2.876 -1.868 0.000) 3.429 0.771 ( 0.935 0.448 0.000) 1.037 0.792 ( 2.010 1.126 0.000) 2.304 0.796 ( 1.395 -2.162 0.000) 2.573 0.804 ( -0.791 -0.684 0.000) 1.046 0.828 ( -1.119 1.052 0.000) 1.536 0.837 ( -1.140 1.528 0.000) 1.907 0.842 ( 0.167 0.558 0.000) 0.582 0.845 ( -0.708 1.144 0.000) 1.345 0.863 ( -0.873 -1.824 0.000) 2.022 0.881 ( 0.242 -0.690 0.000) 0.731 0.884 ( -0.319 0.450 0.000) 0.552 0.890 ( -0.408 0.057 0.000) 0.412 0.899 ( -0.675 1.102 0.000) 1.292 0.911 ( -0.845 0.952 0.000) 1.273 0.916 ( -1.088 1.758 0.000) 2.067 0.930 ( 0.232 1.160 0.000) 1.183 0.933 ( 0.297 0.665 0.000) 0.728 0.945 ( -0.404 1.559 0.000) 1.611 0.947 ( -0.137 -0.016 0.000) 0.138 0.962 ( -0.132 0.310 0.000) 0.337 0.969 ( -0.728 -0.568 0.000) 0.923 0.992 ( -1.607 -0.425 0.000) 1.662 1.002 ( -0.622 -1.254 0.000) 1.400 1.011 ( -0.417 -1.287 0.000) 1.353 1.011 ( -0.644 -2.257 0.000) 2.347 1.025 ( 0.994 -4.038 0.000) 4.158 1.028 ( -0.297 0.622 0.000) 0.689 1.050 ( -0.954 -0.869 0.000) 1.290 1.061 ( 2.551 0.280 0.000) 2.566 1.076 ( 1.128 1.076 0.000) 1.559 1.094 ( 2.476 -1.227 0.000) 2.763 1.104 ( 1.378 -1.081 0.000) 1.752 1.111 ( 0.730 -0.470 0.000) 0.868 1.128 ( -0.043 1.931 0.000) 1.931 1.144 ( 0.177 -1.754 0.000) 1.763 1.170 ( -1.246 -1.683 0.000) 2.094 1.203 ( -0.608 1.191 0.000) 1.337 1.221 ( -0.703 0.109 0.000) 0.711 1.238 ( 0.985 2.430 0.000) 2.622 1.256 ( -0.415 1.202 0.000) 1.272 1.268 ( 0.368 -0.234 0.000) 0.436 1.280 ( -1.328 -1.150 0.000) 1.757 1.304 ( 0.312 0.593 0.000) 0.670 1.326 ( 0.564 0.110 0.000) 0.575 1.352 ( -1.764 3.510 0.000) 3.929 1.371 ( 1.603 0.950 0.000) 1.864 1.406 ( 0.289 -0.055 0.000) 0.294 1.411 ( 0.218 -2.231 0.000) 2.241 1.440 ( 0.287 1.276 0.000) 1.308 1.447 ( -2.319 1.320 0.000) 2.668 1.465 ( -0.037 -1.424 0.000) 1.424 1.485 ( 3.413 0.254 0.000) 3.422 1.506 ( 2.808 -1.346 0.000) 3.114 1.521 ( -2.925 -3.907 0.000) 4.881 1.570 ( -0.891 0.754 0.000) 1.167 1.586 ( -0.036 -1.219 0.000) 1.220 1.601 ( 0.242 0.428 0.000) 0.491 1.620 ( 0.356 1.797 0.000) 1.831 1.629 ( -1.015 -1.418 0.000) 1.744 1.659 ( 0.172 -1.079 0.000) 1.093 1.673 ( 0.676 1.555 0.000) 1.696 1.676 ( -0.017 1.993 0.000) 1.993 1.701 ( 2.200 -1.016 0.000) 2.423 1.724 ( 0.560 -2.465 0.000) 2.528 1.735 ( -1.020 0.909 0.000) 1.366 1.748 ( 0.750 0.981 0.000) 1.235 1.759 ( -1.977 -1.421 0.000) 2.435 1.796 ( 2.718 -2.678 0.000) 3.816 1.928 ( -0.971 2.491 0.000) 2.674 1.962 ( -1.224 -0.855 0.000) 1.493 2.003 ( -6.918 3.714 0.000) 7.852 2.065 ( -6.006 -2.407 0.000) 6.471 2.096 ( -1.788 1.994 0.000) 2.678 2.105 ( -0.747 0.706 0.000) 1.028 2.118 ( -0.247 -0.447 0.000) 0.511 2.128 ( -1.895 -0.049 0.000) 1.896 2.171 ( 0.363 0.132 0.000) 0.386 2.179 ( 0.103 -0.662 0.000) 0.670 2.195 ( -3.206 0.423 0.000) 3.234 2.210 ( -2.640 -0.542 0.000) 2.696 2.241 ( -0.616 0.533 0.000) 0.815 2.249 ( -0.014 -0.305 0.000) 0.305 2.262 ( -0.499 2.326 0.000) 2.379 2.285 ( -0.249 0.448 0.000) 0.513 2.288 ( -0.842 0.416 0.000) 0.939 2.291 ( -0.567 0.189 0.000) 0.597 2.312 ( -2.119 -0.036 0.000) 2.120 2.317 ( -1.701 0.613 0.000) 1.808 2.396 ( 0.796 0.492 0.000) 0.936 2.414 ( 0.873 -0.000 0.000) 0.873 2.428 ( -0.283 -1.793 0.000) 1.815 2.433 ( 1.077 -1.299 0.000) 1.688 2.466 ( 1.999 2.677 0.000) 3.341 2.512 ( 0.733 -0.608 0.000) 0.952 2.577 ( -1.010 2.287 0.000) 2.500 2.586 ( 2.919 -0.066 0.000) 2.919 2.602 ( -1.721 -0.045 0.000) 1.721 2.621 ( 0.735 -2.111 0.000) 2.235 2.667 ( -0.022 1.288 0.000) 1.288 2.682 ( 0.534 0.507 0.000) 0.737 2.687 ( -0.120 -0.754 0.000) 0.763 2.702 ( -1.331 -0.472 0.000) 1.412 2.733 ( 0.656 1.303 0.000) 1.459 2.739 ( -0.840 0.069 0.000) 0.843 2.741 ( 0.592 0.162 0.000) 0.613 2.757 ( -1.007 -1.136 0.000) 1.518 2.816 ( -2.459 0.566 0.000) 2.524 2.839 ( -2.437 -1.852 0.000) 3.061 2.993 ( -2.609 2.353 0.000) 3.513 3.024 ( -3.962 0.823 0.000) 4.046 3.078 ( -2.302 -0.722 0.000) 2.413 3.116 ( -4.716 -2.890 0.000) 5.531 3.249 ( 0.351 0.490 0.000) 0.603 3.260 ( 0.499 -0.496 0.000) 0.703 3.288 ( 0.252 0.464 0.000) 0.528 3.297 ( -0.028 -0.372 0.000) 0.373 3.410 ( 9.876 0.686 0.000) 9.899 3.419 ( 9.319 -0.133 0.000) 9.320 3.487 ( 10.911 0.839 0.000) 10.943 3.521 ( 3.166 -0.814 0.000) 3.269 3.527 ( 0.386 0.276 0.000) 0.475 3.536 ( 0.139 -0.603 0.000) 0.619 3.540 ( 2.614 0.253 0.000) 2.626 3.601 ( 14.031 -7.189 0.000) 15.766 3.777 ( 0.870 0.735 0.000) 1.139 3.788 ( 0.493 -0.025 0.000) 0.494 3.832 ( -1.266 0.446 0.000) 1.342 3.855 ( -0.576 -1.519 0.000) 1.624 4.033 ( -2.147 1.763 0.000) 2.778 4.070 ( -1.138 -1.476 0.000) 1.864 4.094 ( 0.025 4.782 0.000) 4.782 4.187 ( -1.838 -3.447 0.000) 3.906 4.198 ( -0.655 3.848 0.000) 3.904 4.263 ( -4.178 -0.351 0.000) 4.192 4.290 ( 1.379 0.887 0.000) 1.640 4.318 ( 2.400 -1.686 0.000) 2.933 4.390 ( -6.227 1.796 0.000) 6.480 4.410 ( -4.208 -0.729 0.000) 4.270 4.508 ( -1.590 0.582 0.000) 1.693 4.526 ( -1.806 -0.212 0.000) 1.818 4.526 ( -1.982 1.664 0.000) 2.588 4.557 ( -2.488 0.895 0.000) 2.644 4.579 ( -1.945 -1.555 0.000) 2.490 4.584 ( -2.733 -0.599 0.000) 2.798 4.741 ( 1.045 0.001 0.000) 1.045 4.756 ( 0.398 -1.371 0.000) 1.427 4.757 ( 0.354 0.798 0.000) 0.873 4.784 ( -0.178 -1.232 0.000) 1.245 4.840 ( 0.035 3.487 0.000) 3.487 4.852 ( 0.005 0.878 0.000) 0.878 4.868 ( -0.057 -0.546 0.000) 0.549 4.870 ( 0.220 2.273 0.000) 2.284 4.889 ( -0.587 -0.456 0.000) 0.743 4.891 ( -2.326 1.274 0.000) 2.652 4.901 ( -1.119 0.114 0.000) 1.124 4.908 ( 0.547 -1.353 0.000) 1.459 4.934 ( -1.129 -1.451 0.000) 1.839 4.950 ( -2.221 2.482 0.000) 3.330 4.968 ( -0.323 -2.912 0.000) 2.930 4.971 ( -2.262 0.334 0.000) 2.286 5.129 ( -0.060 0.819 0.000) 0.821 5.149 ( -0.101 -0.883 0.000) 0.889 5.223 ( -0.807 0.504 0.000) 0.951 5.234 ( -0.926 -0.407 0.000) 1.012 5.259 ( -0.996 1.093 0.000) 1.479 5.269 ( -1.003 0.086 0.000) 1.007 5.269 ( -0.613 0.018 0.000) 0.613 5.270 ( -0.541 0.002 0.000) 0.541 8.284 ( -0.369 0.659 0.000) 0.755 8.293 ( 0.042 0.386 0.000) 0.388 8.302 ( -0.164 -1.023 0.000) 1.036 8.306 ( -0.175 -0.698 0.000) 0.719 8.350 ( -0.159 1.023 0.000) 1.036 8.366 ( 0.504 1.199 0.000) 1.301 8.368 ( -0.333 -0.635 0.000) 0.717 8.390 ( 0.323 -0.906 0.000) 0.962 8.968 ( 0.151 0.381 0.000) 0.410 8.979 ( 0.508 -0.608 0.000) 0.792 9.000 ( -0.161 0.228 0.000) 0.280 9.004 ( 0.153 -0.159 0.000) 0.221 9.066 ( -0.569 1.228 0.000) 1.353 9.070 ( -0.741 1.238 0.000) 1.442 9.090 ( -0.278 -0.912 0.000) 0.953 9.093 ( 0.017 -0.895 0.000) 0.895 9.654 ( 1.163 0.356 0.000) 1.216 9.665 ( 1.052 -0.629 0.000) 1.225 9.695 ( 0.190 0.085 0.000) 0.208 9.698 ( 0.569 -0.194 0.000) 0.601 9.701 ( 0.745 0.611 0.000) 0.964 9.711 ( 0.781 -0.332 0.000) 0.849 9.753 ( 0.304 2.279 0.000) 2.300 9.819 ( 1.264 -4.357 0.000) 4.537 10.213 ( 0.080 0.801 0.000) 0.805 10.216 ( -0.015 0.195 0.000) 0.196 10.220 ( 0.106 -0.104 0.000) 0.149 10.235 ( -0.117 -1.181 0.000) 1.187 10.241 ( 0.202 0.216 0.000) 0.296 10.247 ( 0.453 -0.334 0.000) 0.562 10.324 ( -1.396 1.423 0.000) 1.993 10.341 ( -2.523 0.336 0.000) 2.545 ======================= Grid point 9 (7/16) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 7.931 -0.893 0.000) 7.982 0.433 ( 5.094 4.935 0.000) 7.092 0.445 ( 2.790 -6.737 0.000) 7.292 0.549 ( 1.709 -5.124 0.000) 5.402 0.621 ( 0.435 0.650 0.000) 0.782 0.631 ( -0.844 0.563 0.000) 1.014 0.632 ( 0.670 0.005 0.000) 0.670 0.643 ( 0.300 -0.278 0.000) 0.409 0.653 ( 0.664 1.243 0.000) 1.409 0.668 ( 1.010 0.880 0.000) 1.340 0.683 ( -0.825 -1.657 0.000) 1.850 0.697 ( 0.352 -0.534 0.000) 0.639 0.722 ( 2.323 -1.315 0.000) 2.670 0.733 ( 1.072 -1.462 0.000) 1.813 0.758 ( -1.823 0.001 0.000) 1.823 0.759 ( 0.807 1.548 0.000) 1.746 0.771 ( -1.556 -1.103 0.000) 1.908 0.772 ( -1.093 0.985 0.000) 1.472 0.782 ( -2.743 -1.607 0.000) 3.179 0.804 ( -0.359 -1.081 0.000) 1.139 0.828 ( -0.536 2.056 0.000) 2.125 0.828 ( 0.401 1.377 0.000) 1.434 0.835 ( 1.642 2.266 0.000) 2.798 0.844 ( -1.216 -0.218 0.000) 1.235 0.869 ( -1.180 1.399 0.000) 1.830 0.871 ( 1.723 0.432 0.000) 1.776 0.875 ( -0.330 0.952 0.000) 1.007 0.878 ( -0.255 3.288 0.000) 3.297 0.896 ( -0.842 -0.236 0.000) 0.875 0.900 ( 1.460 -0.060 0.000) 1.461 0.908 ( 0.030 0.684 0.000) 0.684 0.930 ( -1.046 -1.587 0.000) 1.900 0.933 ( 2.262 1.791 0.000) 2.885 0.935 ( -0.268 0.352 0.000) 0.443 0.942 ( -0.170 0.515 0.000) 0.542 0.953 ( -0.963 0.265 0.000) 0.999 0.960 ( -0.257 -0.077 0.000) 0.268 0.973 ( -0.367 -0.719 0.000) 0.807 0.983 ( -0.977 0.089 0.000) 0.981 0.998 ( -0.685 -0.560 0.000) 0.885 1.011 ( 1.637 0.018 0.000) 1.637 1.030 ( 0.478 0.022 0.000) 0.479 1.038 ( -0.246 0.309 0.000) 0.395 1.058 ( 1.959 -0.562 0.000) 2.038 1.086 ( 0.016 1.636 0.000) 1.636 1.106 ( 1.131 0.681 0.000) 1.320 1.128 ( 1.042 0.268 0.000) 1.076 1.132 ( 0.076 -1.814 0.000) 1.815 1.132 ( 0.110 -0.358 0.000) 0.374 1.140 ( 0.679 -1.455 0.000) 1.606 1.146 ( 0.422 0.197 0.000) 0.466 1.173 ( 3.557 -3.103 0.000) 4.720 1.191 ( -0.664 1.423 0.000) 1.570 1.224 ( 1.400 -2.709 0.000) 3.049 1.232 ( -0.756 1.285 0.000) 1.491 1.249 ( -0.394 1.257 0.000) 1.317 1.258 ( -1.142 0.739 0.000) 1.360 1.260 ( -0.129 -1.274 0.000) 1.281 1.295 ( -0.879 1.225 0.000) 1.508 1.315 ( -0.594 1.003 0.000) 1.165 1.355 ( 0.821 1.603 0.000) 1.801 1.391 ( -1.535 -0.222 0.000) 1.551 1.411 ( -0.479 -0.028 0.000) 0.480 1.412 ( -0.682 -3.513 0.000) 3.579 1.435 ( 0.688 0.427 0.000) 0.810 1.446 ( 0.194 0.256 0.000) 0.322 1.462 ( -1.401 -1.098 0.000) 1.780 1.469 ( 0.412 -2.083 0.000) 2.124 1.543 ( -2.343 -0.421 0.000) 2.380 1.549 ( -1.352 -1.347 0.000) 1.908 1.557 ( 3.111 0.899 0.000) 3.238 1.563 ( 2.741 0.219 0.000) 2.750 1.600 ( -1.539 0.073 0.000) 1.540 1.615 ( 0.431 -1.231 0.000) 1.304 1.631 ( 0.569 2.317 0.000) 2.386 1.660 ( -0.212 0.977 0.000) 0.999 1.669 ( -0.566 1.241 0.000) 1.364 1.697 ( 0.864 -0.978 0.000) 1.305 1.700 ( -2.262 -1.609 0.000) 2.776 1.724 ( 0.182 -1.862 0.000) 1.871 1.732 ( 1.298 0.921 0.000) 1.592 1.760 ( 2.031 -1.497 0.000) 2.523 1.778 ( 1.861 2.008 0.000) 2.738 1.839 ( 1.425 -2.603 0.000) 2.968 1.891 ( -4.126 2.345 0.000) 4.746 1.899 ( -1.935 2.081 0.000) 2.842 1.929 ( -2.110 -0.734 0.000) 2.234 1.940 ( -5.610 -1.831 0.000) 5.901 2.055 ( -1.731 2.156 0.000) 2.765 2.091 ( -0.792 0.821 0.000) 1.141 2.098 ( -2.345 -1.260 0.000) 2.662 2.103 ( -1.287 -0.100 0.000) 1.291 2.141 ( -0.642 2.723 0.000) 2.798 2.160 ( -1.243 0.220 0.000) 1.263 2.179 ( 0.148 -1.384 0.000) 1.392 2.185 ( -0.224 -1.316 0.000) 1.335 2.239 ( 0.484 1.027 0.000) 1.135 2.248 ( -1.038 1.645 0.000) 1.945 2.252 ( 0.167 -0.127 0.000) 0.210 2.262 ( -0.840 1.504 0.000) 1.722 2.266 ( -2.130 0.428 0.000) 2.172 2.281 ( -0.108 1.217 0.000) 1.222 2.286 ( -0.661 -0.428 0.000) 0.787 2.303 ( -0.293 -0.541 0.000) 0.615 2.377 ( -1.836 0.649 0.000) 1.947 2.429 ( 0.260 -3.389 0.000) 3.398 2.430 ( 0.351 -0.878 0.000) 0.945 2.445 ( -0.246 -2.091 0.000) 2.105 2.489 ( 0.381 2.343 0.000) 2.374 2.525 ( 0.234 -0.951 0.000) 0.979 2.550 ( -1.346 2.736 0.000) 3.049 2.584 ( -0.244 -0.359 0.000) 0.434 2.616 ( 0.838 -0.132 0.000) 0.849 2.620 ( -1.157 -0.062 0.000) 1.159 2.655 ( -2.762 1.887 0.000) 3.345 2.665 ( -0.085 0.779 0.000) 0.783 2.670 ( -0.860 0.042 0.000) 0.861 2.675 ( -1.164 0.901 0.000) 1.472 2.713 ( -2.381 -1.839 0.000) 3.008 2.741 ( -0.633 -2.178 0.000) 2.269 2.773 ( 3.109 -0.191 0.000) 3.115 2.781 ( 3.248 -0.270 0.000) 3.260 2.813 ( 1.675 0.455 0.000) 1.735 2.835 ( 1.284 -1.404 0.000) 1.903 2.921 ( -4.706 2.039 0.000) 5.128 2.946 ( -3.702 1.320 0.000) 3.931 3.001 ( -5.464 -1.103 0.000) 5.574 3.022 ( -3.438 -1.794 0.000) 3.878 3.256 ( 0.430 0.608 0.000) 0.745 3.269 ( 0.536 -0.540 0.000) 0.761 3.291 ( 0.105 0.140 0.000) 0.175 3.294 ( -0.331 -0.062 0.000) 0.336 3.528 ( 0.781 0.802 0.000) 1.119 3.537 ( 0.591 0.322 0.000) 0.673 3.543 ( 0.458 -0.178 0.000) 0.491 3.546 ( 0.447 -0.663 0.000) 0.800 3.641 ( 12.409 0.621 0.000) 12.425 3.650 ( 12.625 -0.220 0.000) 12.627 3.761 ( 12.500 3.098 0.000) 12.879 3.797 ( 1.255 1.330 0.000) 1.829 3.810 ( 1.852 0.941 0.000) 2.077 3.833 ( 1.304 -0.698 0.000) 1.479 3.855 ( 0.834 -1.956 0.000) 2.126 3.861 ( 10.952 -6.237 0.000) 12.604 3.980 ( -3.057 1.788 0.000) 3.541 4.030 ( -3.014 -2.605 0.000) 3.983 4.088 ( -0.473 2.813 0.000) 2.852 4.143 ( -2.734 -2.062 0.000) 3.425 4.163 ( -4.847 2.323 0.000) 5.375 4.175 ( -3.219 0.427 0.000) 3.247 4.251 ( -4.386 4.010 0.000) 5.943 4.307 ( -0.189 1.820 0.000) 1.830 4.333 ( -3.487 -3.597 0.000) 5.010 4.350 ( 0.157 -1.845 0.000) 1.852 4.444 ( -6.219 0.914 0.000) 6.286 4.472 ( -6.497 -1.213 0.000) 6.609 4.477 ( -1.381 1.851 0.000) 2.309 4.508 ( -0.391 -0.991 0.000) 1.065 4.509 ( -2.783 2.505 0.000) 3.744 4.555 ( -2.111 -1.716 0.000) 2.721 4.764 ( 1.069 -0.601 0.000) 1.226 4.766 ( 0.856 -0.586 0.000) 1.038 4.771 ( 0.892 0.747 0.000) 1.164 4.782 ( 0.158 -0.096 0.000) 0.185 4.838 ( -0.410 2.556 0.000) 2.589 4.844 ( -1.118 1.041 0.000) 1.527 4.855 ( -0.111 0.343 0.000) 0.361 4.869 ( -0.420 -0.439 0.000) 0.607 4.869 ( 0.034 -0.240 0.000) 0.242 4.881 ( -0.263 -0.141 0.000) 0.299 4.891 ( 0.309 -1.609 0.000) 1.638 4.902 ( -1.258 -2.064 0.000) 2.417 4.932 ( 0.948 1.296 0.000) 1.606 4.946 ( 0.365 0.972 0.000) 1.038 4.957 ( 0.378 -0.037 0.000) 0.380 4.966 ( 0.206 -1.604 0.000) 1.618 5.131 ( 0.395 0.720 0.000) 0.822 5.149 ( 0.224 -0.798 0.000) 0.829 5.202 ( -1.188 0.353 0.000) 1.240 5.209 ( -1.527 -0.083 0.000) 1.529 5.240 ( -0.755 0.848 0.000) 1.135 5.248 ( -0.909 0.354 0.000) 0.976 5.255 ( -0.800 -0.217 0.000) 0.829 5.255 ( -0.895 -0.393 0.000) 0.977 8.278 ( -0.186 0.677 0.000) 0.702 8.291 ( -0.256 0.148 0.000) 0.296 8.295 ( -0.488 -0.900 0.000) 1.024 8.299 ( -0.508 -0.493 0.000) 0.707 8.350 ( 0.234 0.765 0.000) 0.800 8.364 ( 0.007 -0.517 0.000) 0.517 8.377 ( 0.378 0.883 0.000) 0.960 8.392 ( -0.201 -0.528 0.000) 0.564 8.975 ( 0.539 0.579 0.000) 0.791 8.992 ( 0.730 -1.004 0.000) 1.241 8.999 ( 0.119 0.324 0.000) 0.345 9.008 ( 0.202 -0.622 0.000) 0.654 9.054 ( -0.574 1.421 0.000) 1.533 9.056 ( -0.594 1.534 0.000) 1.645 9.080 ( -0.729 -0.964 0.000) 1.209 9.085 ( -0.827 -1.070 0.000) 1.352 9.685 ( 1.843 0.184 0.000) 1.852 9.691 ( 1.451 -0.380 0.000) 1.500 9.701 ( 0.519 0.266 0.000) 0.584 9.710 ( 0.653 -0.526 0.000) 0.839 9.718 ( 0.839 0.504 0.000) 0.979 9.726 ( 0.659 -0.312 0.000) 0.729 9.758 ( -0.057 2.082 0.000) 2.083 9.811 ( -1.571 -2.798 0.000) 3.209 10.215 ( 0.099 0.600 0.000) 0.608 10.217 ( 0.030 0.241 0.000) 0.243 10.222 ( 0.138 -0.273 0.000) 0.306 10.232 ( -0.186 -0.914 0.000) 0.933 10.248 ( 0.453 0.467 0.000) 0.651 10.258 ( 0.604 -0.448 0.000) 0.752 10.294 ( -1.392 0.988 0.000) 1.707 10.305 ( -1.282 -0.024 0.000) 1.282 ======================= Grid point 10 (8/16) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 3.756 -2.704 0.000) 4.628 0.514 ( 2.785 1.275 0.000) 3.063 0.520 ( 5.398 -3.439 0.000) 6.400 0.571 ( 0.254 -3.784 0.000) 3.793 0.628 ( 0.869 -0.067 0.000) 0.872 0.633 ( 0.473 0.652 0.000) 0.806 0.641 ( -0.166 -0.946 0.000) 0.961 0.649 ( 0.599 -0.674 0.000) 0.901 0.654 ( -0.702 1.204 0.000) 1.394 0.671 ( -1.703 0.425 0.000) 1.755 0.680 ( -0.406 -0.301 0.000) 0.505 0.691 ( -1.503 -0.107 0.000) 1.507 0.700 ( -2.384 0.264 0.000) 2.398 0.704 ( -1.782 1.107 0.000) 2.097 0.736 ( -0.401 -1.702 0.000) 1.749 0.736 ( -0.041 -1.641 0.000) 1.641 0.757 ( 0.458 0.451 0.000) 0.643 0.759 ( -0.442 2.154 0.000) 2.199 0.791 ( 1.661 -2.018 0.000) 2.614 0.796 ( 0.228 -1.223 0.000) 1.244 0.807 ( -0.792 1.269 0.000) 1.496 0.820 ( -0.922 1.445 0.000) 1.714 0.832 ( -0.664 -0.760 0.000) 1.009 0.841 ( -1.176 0.093 0.000) 1.180 0.858 ( 0.768 0.328 0.000) 0.835 0.862 ( -0.436 1.122 0.000) 1.204 0.863 ( -1.105 -0.204 0.000) 1.124 0.880 ( -0.908 -0.056 0.000) 0.910 0.888 ( 0.763 1.598 0.000) 1.771 0.909 ( -0.990 0.956 0.000) 1.376 0.920 ( 0.866 -0.180 0.000) 0.884 0.927 ( 0.114 -1.530 0.000) 1.534 0.934 ( -0.680 0.621 0.000) 0.921 0.935 ( 0.210 0.548 0.000) 0.587 0.953 ( 0.110 -0.193 0.000) 0.222 0.957 ( 2.147 0.587 0.000) 2.225 0.968 ( -0.349 -0.077 0.000) 0.357 0.975 ( 0.481 0.610 0.000) 0.777 0.975 ( 0.038 1.538 0.000) 1.539 0.989 ( -0.610 0.385 0.000) 0.722 1.030 ( -0.204 0.894 0.000) 0.916 1.034 ( -0.284 1.977 0.000) 1.997 1.047 ( 0.890 -0.337 0.000) 0.951 1.064 ( -0.665 0.053 0.000) 0.667 1.115 ( 0.132 0.086 0.000) 0.158 1.120 ( 0.138 -0.671 0.000) 0.685 1.121 ( -0.448 -0.672 0.000) 0.808 1.133 ( 0.883 -2.251 0.000) 2.418 1.145 ( 0.865 1.949 0.000) 2.132 1.166 ( 1.380 -0.076 0.000) 1.382 1.170 ( 0.467 -0.357 0.000) 0.587 1.175 ( 0.175 -0.718 0.000) 0.739 1.214 ( 2.379 2.044 0.000) 3.137 1.230 ( -0.112 1.319 0.000) 1.324 1.244 ( -0.368 -0.061 0.000) 0.373 1.245 ( 0.646 0.092 0.000) 0.652 1.254 ( 0.916 0.149 0.000) 0.928 1.283 ( -0.744 2.280 0.000) 2.399 1.289 ( 0.440 -2.375 0.000) 2.416 1.292 ( -1.644 0.954 0.000) 1.901 1.348 ( 0.101 0.624 0.000) 0.632 1.369 ( -0.028 1.006 0.000) 1.006 1.389 ( -0.107 -2.811 0.000) 2.813 1.400 ( -0.064 -2.291 0.000) 2.292 1.433 ( -0.142 0.998 0.000) 1.008 1.439 ( -0.797 -0.614 0.000) 1.006 1.457 ( -1.458 -3.121 0.000) 3.445 1.461 ( -1.311 -2.053 0.000) 2.436 1.521 ( 1.237 1.005 0.000) 1.594 1.551 ( 1.096 -1.771 0.000) 2.082 1.560 ( -2.261 0.511 0.000) 2.318 1.577 ( -1.032 -0.912 0.000) 1.378 1.613 ( 2.198 1.349 0.000) 2.579 1.622 ( 0.555 0.425 0.000) 0.699 1.637 ( -0.299 2.113 0.000) 2.134 1.643 ( -1.216 2.005 0.000) 2.345 1.673 ( 1.260 -0.161 0.000) 1.271 1.685 ( 0.769 -0.763 0.000) 1.083 1.698 ( -0.956 -1.010 0.000) 1.391 1.713 ( -1.275 -1.751 0.000) 2.166 1.779 ( 2.423 1.350 0.000) 2.774 1.798 ( 0.096 1.464 0.000) 1.467 1.807 ( 2.258 -0.996 0.000) 2.468 1.841 ( -1.017 -1.862 0.000) 2.122 1.853 ( -0.127 0.588 0.000) 0.602 1.862 ( -1.322 0.700 0.000) 1.496 1.870 ( -1.381 -1.176 0.000) 1.814 1.884 ( -2.202 -1.287 0.000) 2.551 2.045 ( 0.648 1.165 0.000) 1.333 2.063 ( -0.614 -0.105 0.000) 0.623 2.066 ( -1.400 0.764 0.000) 1.595 2.076 ( -1.447 -0.081 0.000) 1.449 2.144 ( 0.159 2.188 0.000) 2.194 2.144 ( -0.157 1.758 0.000) 1.765 2.187 ( 0.411 -1.879 0.000) 1.924 2.188 ( 0.267 -1.662 0.000) 1.683 2.232 ( -0.355 1.022 0.000) 1.082 2.236 ( -0.671 1.316 0.000) 1.477 2.240 ( -0.213 0.133 0.000) 0.252 2.250 ( -0.400 -0.031 0.000) 0.401 2.264 ( 0.080 0.884 0.000) 0.888 2.274 ( -0.625 0.936 0.000) 1.125 2.280 ( 0.889 -0.067 0.000) 0.891 2.298 ( -0.542 -1.006 0.000) 1.143 2.362 ( 0.834 2.298 0.000) 2.445 2.404 ( -2.702 -0.126 0.000) 2.705 2.426 ( -0.156 -3.178 0.000) 3.182 2.433 ( -0.704 -2.569 0.000) 2.664 2.505 ( 1.702 1.890 0.000) 2.543 2.534 ( -0.641 2.479 0.000) 2.561 2.543 ( 1.489 -1.595 0.000) 2.182 2.575 ( -1.359 -1.436 0.000) 1.977 2.600 ( -0.541 1.732 0.000) 1.814 2.607 ( -1.594 1.614 0.000) 2.269 2.623 ( 0.323 1.168 0.000) 1.212 2.647 ( -1.801 3.558 0.000) 3.988 2.658 ( -0.180 -0.377 0.000) 0.417 2.665 ( -1.435 -2.775 0.000) 3.124 2.683 ( 1.494 -1.579 0.000) 2.174 2.717 ( -1.793 -2.382 0.000) 2.981 2.808 ( 1.240 0.442 0.000) 1.316 2.832 ( 1.590 -1.306 0.000) 2.058 2.842 ( -2.720 1.181 0.000) 2.965 2.874 ( -3.098 -1.030 0.000) 3.265 2.877 ( 2.654 0.056 0.000) 2.654 2.880 ( 4.284 -0.224 0.000) 4.290 2.925 ( -2.590 1.234 0.000) 2.869 2.957 ( -3.491 -1.381 0.000) 3.754 3.268 ( 0.775 0.636 0.000) 1.003 3.281 ( 0.621 -0.527 0.000) 0.814 3.283 ( -0.694 0.326 0.000) 0.767 3.290 ( -0.243 -0.279 0.000) 0.369 3.540 ( 0.488 0.626 0.000) 0.794 3.545 ( 0.066 0.451 0.000) 0.456 3.551 ( 0.254 -0.003 0.000) 0.254 3.552 ( 0.152 -0.232 0.000) 0.277 3.839 ( 3.002 0.736 0.000) 3.091 3.846 ( 6.355 0.890 0.000) 6.417 3.855 ( 2.264 -0.425 0.000) 2.304 3.864 ( 5.795 -0.591 0.000) 5.825 3.871 ( 2.694 0.483 0.000) 2.737 3.890 ( 2.514 -0.799 0.000) 2.638 3.908 ( -0.982 1.563 0.000) 1.846 3.954 ( -3.899 -1.487 0.000) 4.173 3.957 ( 4.177 1.123 0.000) 4.326 3.995 ( 2.296 -1.720 0.000) 2.869 4.062 ( -3.283 0.421 0.000) 3.310 4.073 ( -4.510 -0.592 0.000) 4.549 4.127 ( 4.067 1.606 0.000) 4.373 4.156 ( 5.314 -0.713 0.000) 5.362 4.255 ( 2.687 0.760 0.000) 2.792 4.261 ( -5.071 2.145 0.000) 5.506 4.287 ( -0.799 -2.403 0.000) 2.532 4.289 ( -7.314 2.369 0.000) 7.688 4.319 ( -4.403 -3.060 0.000) 5.362 4.341 ( -5.813 -2.097 0.000) 6.180 4.459 ( -0.326 2.779 0.000) 2.798 4.467 ( -1.244 2.827 0.000) 3.089 4.504 ( -0.010 -1.431 0.000) 1.431 4.515 ( -1.421 -1.628 0.000) 2.161 4.778 ( 0.600 0.191 0.000) 0.630 4.783 ( 0.191 0.625 0.000) 0.653 4.789 ( 0.943 -0.729 0.000) 1.192 4.792 ( 0.584 -0.034 0.000) 0.585 4.829 ( -0.307 1.341 0.000) 1.375 4.831 ( -0.457 0.437 0.000) 0.633 4.850 ( 0.263 -1.338 0.000) 1.363 4.863 ( -0.733 -1.650 0.000) 1.806 4.873 ( 0.352 0.408 0.000) 0.539 4.879 ( -0.200 -0.161 0.000) 0.257 4.888 ( 0.063 -0.619 0.000) 0.622 4.894 ( -0.179 -1.336 0.000) 1.348 4.946 ( 0.495 1.590 0.000) 1.665 4.951 ( 0.036 1.322 0.000) 1.323 4.968 ( 0.457 -0.229 0.000) 0.511 4.971 ( 0.135 -0.656 0.000) 0.670 5.147 ( 1.208 0.603 0.000) 1.350 5.160 ( 0.865 -0.454 0.000) 0.977 5.176 ( -1.600 0.453 0.000) 1.663 5.181 ( -1.227 -0.008 0.000) 1.227 5.233 ( 0.040 0.188 0.000) 0.192 5.236 ( -0.258 0.134 0.000) 0.291 5.240 ( -0.559 -0.352 0.000) 0.660 5.240 ( -0.629 -0.192 0.000) 0.658 8.279 ( 0.272 0.284 0.000) 0.394 8.286 ( -0.178 -0.054 0.000) 0.186 8.287 ( -0.286 -0.450 0.000) 0.533 8.288 ( -0.575 -0.187 0.000) 0.605 8.361 ( 0.888 0.438 0.000) 0.990 8.369 ( 0.437 -0.244 0.000) 0.501 8.377 ( -0.289 0.281 0.000) 0.403 8.381 ( -0.924 -0.011 0.000) 0.924 8.989 ( 0.888 0.568 0.000) 1.054 9.003 ( 0.246 0.147 0.000) 0.286 9.004 ( 0.342 -0.740 0.000) 0.815 9.005 ( -0.596 -0.037 0.000) 0.597 9.049 ( 0.228 0.759 0.000) 0.793 9.052 ( 0.241 0.484 0.000) 0.540 9.064 ( -0.834 -0.591 0.000) 1.022 9.064 ( -1.152 -0.570 0.000) 1.285 9.713 ( 0.519 0.332 0.000) 0.616 9.714 ( 0.625 0.198 0.000) 0.655 9.719 ( 1.174 -0.240 0.000) 1.199 9.722 ( 0.481 -0.479 0.000) 0.679 9.735 ( 1.108 0.034 0.000) 1.109 9.736 ( 0.642 -0.042 0.000) 0.643 9.749 ( -0.736 0.985 0.000) 1.229 9.772 ( -2.141 -1.096 0.000) 2.405 10.217 ( 0.049 0.418 0.000) 0.421 10.217 ( 0.009 0.303 0.000) 0.303 10.225 ( 0.155 -0.446 0.000) 0.472 10.229 ( -0.173 -0.653 0.000) 0.676 10.258 ( 0.612 0.650 0.000) 0.893 10.271 ( 0.679 -0.479 0.000) 0.831 10.272 ( -0.867 0.792 0.000) 1.175 10.285 ( -0.831 -0.388 0.000) 0.917 ======================= Grid point 21 (9/16) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.229 ( 0.000 0.000 10.790) 10.790 0.273 ( 0.000 0.000 12.269) 12.269 0.432 ( 0.000 0.000 -8.489) 8.489 0.482 ( 0.000 0.000 -2.113) 2.113 0.520 ( 0.000 0.000 15.141) 15.141 0.611 ( 0.000 0.000 -0.477) 0.477 0.613 ( 0.000 0.000 2.478) 2.478 0.634 ( 0.000 0.000 -1.823) 1.823 0.673 ( 0.000 0.000 1.832) 1.832 0.680 ( 0.000 0.000 -0.361) 0.361 0.687 ( 0.000 0.000 -0.454) 0.454 0.691 ( 0.000 0.000 -0.946) 0.946 0.696 ( 0.000 0.000 1.387) 1.387 0.698 ( 0.000 0.000 -1.743) 1.743 0.734 ( 0.000 0.000 -0.306) 0.306 0.765 ( 0.000 0.000 1.157) 1.157 0.792 ( 0.000 0.000 3.443) 3.443 0.798 ( 0.000 0.000 -3.498) 3.498 0.800 ( 0.000 0.000 -0.789) 0.789 0.801 ( 0.000 0.000 -0.215) 0.215 0.830 ( 0.000 0.000 -3.338) 3.338 0.839 ( 0.000 0.000 -0.313) 0.313 0.846 ( 0.000 0.000 0.485) 0.485 0.851 ( 0.000 0.000 -0.614) 0.614 0.856 ( 0.000 0.000 -0.720) 0.720 0.859 ( 0.000 0.000 0.218) 0.218 0.870 ( 0.000 0.000 -2.511) 2.511 0.878 ( 0.000 0.000 0.850) 0.850 0.886 ( 0.000 0.000 -1.151) 1.151 0.891 ( 0.000 0.000 -0.331) 0.331 0.910 ( 0.000 0.000 0.617) 0.617 0.922 ( 0.000 0.000 0.351) 0.351 0.933 ( 0.000 0.000 2.324) 2.324 0.952 ( 0.000 0.000 2.401) 2.401 0.966 ( 0.000 0.000 2.795) 2.795 0.981 ( 0.000 0.000 -1.242) 1.242 0.983 ( 0.000 0.000 1.302) 1.302 0.994 ( 0.000 0.000 -1.774) 1.774 1.015 ( 0.000 0.000 -1.091) 1.091 1.018 ( 0.000 0.000 -3.629) 3.629 1.027 ( 0.000 0.000 -0.960) 0.960 1.041 ( 0.000 0.000 0.335) 0.335 1.048 ( 0.000 0.000 1.291) 1.291 1.052 ( 0.000 0.000 -0.490) 0.490 1.064 ( 0.000 0.000 -2.513) 2.513 1.078 ( 0.000 0.000 0.728) 0.728 1.091 ( 0.000 0.000 -4.208) 4.208 1.096 ( 0.000 0.000 0.009) 0.009 1.122 ( 0.000 0.000 -0.017) 0.017 1.126 ( 0.000 0.000 1.669) 1.669 1.159 ( 0.000 0.000 -1.505) 1.505 1.163 ( 0.000 0.000 -1.673) 1.673 1.184 ( 0.000 0.000 -2.757) 2.757 1.186 ( 0.000 0.000 -3.094) 3.094 1.224 ( 0.000 0.000 7.241) 7.241 1.237 ( 0.000 0.000 0.339) 0.339 1.245 ( 0.000 0.000 -1.160) 1.160 1.314 ( 0.000 0.000 0.030) 0.030 1.314 ( 0.000 0.000 1.039) 1.039 1.324 ( 0.000 0.000 0.054) 0.054 1.371 ( 0.000 0.000 1.295) 1.295 1.372 ( 0.000 0.000 2.154) 2.154 1.374 ( 0.000 0.000 0.491) 0.491 1.396 ( 0.000 0.000 0.616) 0.616 1.405 ( 0.000 0.000 -0.357) 0.357 1.424 ( 0.000 0.000 -0.389) 0.389 1.495 ( 0.000 0.000 -0.171) 0.171 1.499 ( 0.000 0.000 0.025) 0.025 1.531 ( 0.000 0.000 3.756) 3.756 1.547 ( 0.000 0.000 1.186) 1.186 1.550 ( 0.000 0.000 1.184) 1.184 1.576 ( 0.000 0.000 -0.977) 0.977 1.605 ( 0.000 0.000 0.468) 0.468 1.609 ( 0.000 0.000 -0.138) 0.138 1.623 ( 0.000 0.000 -0.778) 0.778 1.647 ( 0.000 0.000 -1.883) 1.883 1.662 ( 0.000 0.000 -0.606) 0.606 1.669 ( 0.000 0.000 0.074) 0.074 1.670 ( 0.000 0.000 -0.025) 0.025 1.703 ( 0.000 0.000 -2.790) 2.790 1.746 ( 0.000 0.000 0.320) 0.320 1.761 ( 0.000 0.000 -1.713) 1.713 1.796 ( 0.000 0.000 1.979) 1.979 1.824 ( 0.000 0.000 5.521) 5.521 1.840 ( 0.000 0.000 -2.914) 2.914 1.891 ( 0.000 0.000 6.962) 6.962 1.941 ( 0.000 0.000 -4.658) 4.658 2.066 ( 0.000 0.000 -6.848) 6.848 2.121 ( 0.000 0.000 0.117) 0.117 2.158 ( 0.000 0.000 -2.362) 2.362 2.161 ( 0.000 0.000 2.821) 2.821 2.164 ( 0.000 0.000 1.730) 1.730 2.181 ( 0.000 0.000 0.287) 0.287 2.211 ( 0.000 0.000 -0.397) 0.397 2.218 ( 0.000 0.000 -2.226) 2.226 2.235 ( 0.000 0.000 0.308) 0.308 2.241 ( 0.000 0.000 -2.749) 2.749 2.244 ( 0.000 0.000 -0.543) 0.543 2.268 ( 0.000 0.000 0.752) 0.752 2.283 ( 0.000 0.000 -0.863) 0.863 2.283 ( 0.000 0.000 -0.085) 0.085 2.289 ( 0.000 0.000 -1.323) 1.323 2.298 ( 0.000 0.000 3.879) 3.879 2.376 ( 0.000 0.000 -3.129) 3.129 2.377 ( 0.000 0.000 0.666) 0.666 2.389 ( 0.000 0.000 0.659) 0.659 2.418 ( 0.000 0.000 2.658) 2.658 2.472 ( 0.000 0.000 0.557) 0.557 2.476 ( 0.000 0.000 0.607) 0.607 2.516 ( 0.000 0.000 -4.986) 4.986 2.580 ( 0.000 0.000 1.997) 1.997 2.616 ( 0.000 0.000 -1.046) 1.046 2.620 ( 0.000 0.000 2.031) 2.031 2.649 ( 0.000 0.000 0.376) 0.376 2.688 ( 0.000 0.000 2.140) 2.140 2.688 ( 0.000 0.000 -1.224) 1.224 2.690 ( 0.000 0.000 1.973) 1.973 2.698 ( 0.000 0.000 -2.769) 2.769 2.718 ( 0.000 0.000 2.055) 2.055 2.738 ( 0.000 0.000 -2.101) 2.101 2.785 ( 0.000 0.000 1.747) 1.747 2.802 ( 0.000 0.000 -2.119) 2.119 2.805 ( 0.000 0.000 2.858) 2.858 2.866 ( 0.000 0.000 -2.644) 2.644 3.011 ( 0.000 0.000 1.306) 1.306 3.043 ( 0.000 0.000 -1.642) 1.642 3.239 ( 0.000 0.000 0.993) 0.993 3.245 ( 0.000 0.000 1.755) 1.755 3.263 ( 0.000 0.000 0.682) 0.682 3.274 ( 0.000 0.000 -0.340) 0.340 3.274 ( 0.000 0.000 0.499) 0.499 3.311 ( 0.000 0.000 0.117) 0.117 3.314 ( 0.000 0.000 -1.882) 1.882 3.319 ( 0.000 0.000 -0.602) 0.602 3.320 ( 0.000 0.000 -0.119) 0.119 3.320 ( 0.000 0.000 -0.175) 0.175 3.520 ( 0.000 0.000 0.997) 0.997 3.524 ( 0.000 0.000 0.355) 0.355 3.536 ( 0.000 0.000 -0.785) 0.785 3.541 ( 0.000 0.000 -0.841) 0.841 3.823 ( 0.000 0.000 1.552) 1.552 3.843 ( 0.000 0.000 -0.427) 0.427 3.895 ( 0.000 0.000 1.706) 1.706 3.932 ( 0.000 0.000 -1.577) 1.577 4.029 ( 0.000 0.000 0.742) 0.742 4.040 ( 0.000 0.000 0.011) 0.011 4.103 ( 0.000 0.000 0.892) 0.892 4.123 ( 0.000 0.000 3.351) 3.351 4.150 ( 0.000 0.000 -3.404) 3.404 4.212 ( 0.000 0.000 -4.574) 4.574 4.320 ( 0.000 0.000 2.254) 2.254 4.331 ( 0.000 0.000 3.702) 3.702 4.359 ( 0.000 0.000 -0.883) 0.883 4.392 ( 0.000 0.000 -2.090) 2.090 4.508 ( 0.000 0.000 0.528) 0.528 4.521 ( 0.000 0.000 -0.416) 0.416 4.555 ( 0.000 0.000 0.678) 0.678 4.565 ( 0.000 0.000 -0.051) 0.051 4.659 ( 0.000 0.000 2.249) 2.249 4.688 ( 0.000 0.000 -0.188) 0.188 4.736 ( 0.000 0.000 0.733) 0.733 4.762 ( 0.000 0.000 -1.794) 1.794 4.787 ( 0.000 0.000 -1.063) 1.063 4.787 ( 0.000 0.000 -1.024) 1.024 4.794 ( 0.000 0.000 3.607) 3.607 4.797 ( 0.000 0.000 0.420) 0.420 4.806 ( 0.000 0.000 -0.323) 0.323 4.857 ( 0.000 0.000 0.649) 0.649 4.882 ( 0.000 0.000 0.025) 0.025 4.883 ( 0.000 0.000 -0.959) 0.959 4.884 ( 0.000 0.000 -0.155) 0.155 4.900 ( 0.000 0.000 -4.762) 4.762 4.948 ( 0.000 0.000 1.920) 1.920 4.948 ( 0.000 0.000 1.025) 1.025 4.965 ( 0.000 0.000 -0.475) 0.475 4.991 ( 0.000 0.000 -2.053) 2.053 5.159 ( 0.000 0.000 3.333) 3.333 5.191 ( 0.000 0.000 2.447) 2.447 5.234 ( 0.000 0.000 -3.371) 3.371 5.237 ( 0.000 0.000 -1.724) 1.724 5.241 ( 0.000 0.000 1.180) 1.180 5.268 ( 0.000 0.000 -1.238) 1.238 5.274 ( 0.000 0.000 0.574) 0.574 5.293 ( 0.000 0.000 -1.062) 1.062 8.285 ( 0.000 0.000 0.097) 0.097 8.287 ( 0.000 0.000 -0.047) 0.047 8.317 ( 0.000 0.000 0.111) 0.111 8.321 ( 0.000 0.000 -0.247) 0.247 8.338 ( 0.000 0.000 0.572) 0.572 8.344 ( 0.000 0.000 -0.065) 0.065 8.385 ( 0.000 0.000 0.359) 0.359 8.393 ( 0.000 0.000 -0.332) 0.332 8.978 ( 0.000 0.000 1.037) 1.037 8.979 ( 0.000 0.000 0.198) 0.198 8.989 ( 0.000 0.000 -0.653) 0.653 8.996 ( 0.000 0.000 -0.594) 0.594 9.070 ( 0.000 0.000 0.594) 0.594 9.077 ( 0.000 0.000 -0.002) 0.002 9.099 ( 0.000 0.000 0.156) 0.156 9.100 ( 0.000 0.000 -0.007) 0.007 9.650 ( 0.000 0.000 1.058) 1.058 9.670 ( 0.000 0.000 0.400) 0.400 9.676 ( 0.000 0.000 -1.245) 1.245 9.680 ( 0.000 0.000 -0.586) 0.586 9.716 ( 0.000 0.000 0.534) 0.534 9.720 ( 0.000 0.000 0.964) 0.964 9.723 ( 0.000 0.000 -0.171) 0.171 9.740 ( 0.000 0.000 -0.940) 0.940 10.209 ( 0.000 0.000 0.639) 0.639 10.229 ( 0.000 0.000 -1.138) 1.138 10.231 ( 0.000 0.000 0.660) 0.660 10.237 ( 0.000 0.000 -0.226) 0.226 10.260 ( 0.000 0.000 0.919) 0.919 10.293 ( 0.000 0.000 -1.701) 1.701 10.333 ( 0.000 0.000 1.154) 1.154 10.355 ( 0.000 0.000 -0.908) 0.908 ======================= Grid point 22 (10/16) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 6.480 0.000 6.974) 9.520 0.343 ( 6.220 0.000 8.451) 10.494 0.470 ( 3.251 0.000 -6.300) 7.089 0.521 ( 3.282 0.000 -6.787) 7.539 0.574 ( 2.183 0.000 6.730) 7.075 0.581 ( -1.059 0.000 0.382) 1.126 0.615 ( -0.274 0.000 0.386) 0.473 0.631 ( 0.930 0.000 1.736) 1.969 0.649 ( 0.746 0.000 3.119) 3.207 0.683 ( 0.596 0.000 2.193) 2.272 0.696 ( 0.307 0.000 -0.260) 0.402 0.704 ( 1.065 0.000 1.988) 2.255 0.731 ( 0.010 0.000 0.470) 0.470 0.736 ( -0.335 0.000 0.778) 0.848 0.747 ( 2.340 0.000 -0.148) 2.345 0.752 ( 2.971 0.000 -0.146) 2.975 0.754 ( -1.100 0.000 -1.426) 1.801 0.795 ( -2.322 0.000 0.799) 2.455 0.806 ( 0.100 0.000 0.241) 0.261 0.809 ( 0.179 0.000 0.839) 0.858 0.811 ( -0.118 0.000 -0.675) 0.685 0.831 ( -0.982 0.000 0.433) 1.073 0.832 ( -0.021 0.000 0.500) 0.500 0.851 ( -0.132 0.000 -0.850) 0.861 0.857 ( -0.299 0.000 -1.533) 1.562 0.863 ( -0.752 0.000 -0.711) 1.035 0.867 ( -1.713 0.000 -0.605) 1.816 0.868 ( -0.155 0.000 0.072) 0.171 0.881 ( -0.616 0.000 -0.775) 0.990 0.893 ( 0.986 0.000 -0.712) 1.216 0.909 ( 1.023 0.000 -0.028) 1.023 0.912 ( 0.171 0.000 0.081) 0.189 0.943 ( -1.101 0.000 1.381) 1.766 0.954 ( -0.263 0.000 1.132) 1.162 0.957 ( 0.669 0.000 0.787) 1.033 0.961 ( -1.709 0.000 1.789) 2.474 0.981 ( -1.523 0.000 -1.250) 1.970 0.995 ( 1.357 0.000 0.586) 1.478 1.007 ( -0.622 0.000 -1.256) 1.401 1.009 ( -0.986 0.000 -1.595) 1.876 1.034 ( -0.805 0.000 -0.366) 0.884 1.038 ( -0.434 0.000 0.300) 0.528 1.044 ( 0.479 0.000 -0.555) 0.733 1.053 ( -0.899 0.000 0.546) 1.052 1.060 ( 0.307 0.000 -0.126) 0.332 1.087 ( 0.255 0.000 -5.449) 5.455 1.100 ( 2.648 0.000 2.084) 3.370 1.114 ( -0.284 0.000 0.710) 0.765 1.131 ( -0.453 0.000 1.565) 1.629 1.131 ( 2.310 0.000 -1.559) 2.787 1.156 ( 0.808 0.000 -0.177) 0.827 1.169 ( 0.687 0.000 -0.869) 1.107 1.175 ( -0.094 0.000 -1.934) 1.936 1.205 ( 0.850 0.000 -2.707) 2.837 1.214 ( -0.652 0.000 0.983) 1.179 1.244 ( 0.157 0.000 -2.097) 2.103 1.281 ( 3.053 0.000 5.097) 5.941 1.310 ( -1.554 0.000 2.259) 2.742 1.316 ( -0.879 0.000 0.831) 1.209 1.330 ( -0.097 0.000 1.395) 1.398 1.335 ( 0.097 0.000 -0.211) 0.232 1.348 ( 1.232 0.000 1.002) 1.588 1.399 ( 0.542 0.000 2.272) 2.336 1.434 ( 0.962 0.000 -0.355) 1.025 1.442 ( 3.173 0.000 -0.490) 3.211 1.459 ( 1.801 0.000 -1.383) 2.270 1.491 ( -2.273 0.000 0.417) 2.311 1.499 ( -0.389 0.000 0.713) 0.812 1.509 ( 0.002 0.000 0.304) 0.304 1.525 ( 0.802 0.000 -0.430) 0.910 1.577 ( -1.402 0.000 -0.242) 1.423 1.588 ( -1.440 0.000 -0.186) 1.452 1.609 ( -1.156 0.000 -0.673) 1.338 1.617 ( -0.896 0.000 0.083) 0.900 1.624 ( 0.083 0.000 -1.210) 1.213 1.628 ( -0.339 0.000 -0.103) 0.354 1.651 ( 3.726 0.000 -1.754) 4.119 1.663 ( 0.986 0.000 0.907) 1.340 1.705 ( 1.289 0.000 -1.889) 2.287 1.717 ( 0.872 0.000 -2.508) 2.655 1.752 ( 0.363 0.000 0.831) 0.907 1.766 ( 0.504 0.000 -1.228) 1.327 1.786 ( -0.928 0.000 1.626) 1.872 1.822 ( -0.043 0.000 4.505) 4.505 1.834 ( -0.639 0.000 -3.019) 3.086 1.890 ( -0.126 0.000 5.028) 5.029 1.920 ( -1.760 0.000 -4.437) 4.774 2.030 ( -3.749 0.000 -5.845) 6.944 2.100 ( -2.021 0.000 0.904) 2.214 2.132 ( -2.770 0.000 -1.408) 3.107 2.138 ( -3.434 0.000 1.455) 3.729 2.150 ( -0.721 0.000 2.972) 3.058 2.163 ( -4.161 0.000 -0.502) 4.192 2.183 ( -0.489 0.000 -0.780) 0.921 2.198 ( -0.420 0.000 -0.450) 0.616 2.217 ( -0.465 0.000 -2.549) 2.591 2.221 ( -0.824 0.000 0.653) 1.052 2.239 ( -2.168 0.000 2.121) 3.034 2.243 ( -1.788 0.000 0.088) 1.790 2.259 ( 0.255 0.000 -0.907) 0.942 2.260 ( -0.408 0.000 0.151) 0.435 2.291 ( 0.116 0.000 -0.570) 0.581 2.328 ( 1.309 0.000 -0.765) 1.516 2.334 ( -3.315 0.000 -1.499) 3.638 2.391 ( -0.106 0.000 0.004) 0.106 2.399 ( 1.272 0.000 -0.564) 1.391 2.465 ( 2.491 0.000 2.347) 3.423 2.492 ( 1.397 0.000 0.719) 1.571 2.500 ( -0.148 0.000 3.628) 3.631 2.506 ( 2.741 0.000 0.715) 2.833 2.557 ( -1.833 0.000 1.234) 2.209 2.583 ( -2.747 0.000 -1.070) 2.948 2.624 ( -2.899 0.000 0.056) 2.899 2.637 ( -1.107 0.000 -0.894) 1.422 2.658 ( -1.210 0.000 1.045) 1.599 2.661 ( -1.137 0.000 0.409) 1.208 2.668 ( 1.914 0.000 0.162) 1.921 2.702 ( -1.217 0.000 -0.757) 1.433 2.707 ( -2.717 0.000 -1.144) 2.948 2.714 ( 1.530 0.000 -2.588) 3.006 2.789 ( -0.540 0.000 2.356) 2.417 2.803 ( 0.776 0.000 1.030) 1.289 2.822 ( 0.266 0.000 1.777) 1.797 2.848 ( -1.176 0.000 -1.166) 1.656 2.983 ( -2.694 0.000 1.221) 2.957 3.004 ( -3.524 0.000 -0.551) 3.567 3.132 ( -5.067 0.000 2.267) 5.551 3.157 ( -5.958 0.000 -0.031) 5.958 3.254 ( 0.173 0.000 0.878) 0.895 3.269 ( 0.451 0.000 0.322) 0.555 3.273 ( 0.197 0.000 -0.606) 0.637 3.289 ( -0.017 0.000 -1.051) 1.051 3.425 ( 9.446 0.000 0.583) 9.464 3.426 ( 10.664 0.000 1.562) 10.778 3.476 ( 10.178 0.000 0.467) 10.189 3.515 ( 1.829 0.000 -0.500) 1.896 3.528 ( 0.435 0.000 0.405) 0.594 3.540 ( 0.466 0.000 -0.602) 0.761 3.544 ( 1.152 0.000 -0.078) 1.154 3.595 ( 11.442 0.000 -7.537) 13.701 3.807 ( -0.898 0.000 1.451) 1.707 3.822 ( -1.388 0.000 -0.089) 1.391 3.884 ( -0.753 0.000 0.561) 0.939 3.896 ( -1.900 0.000 -0.340) 1.930 4.019 ( -1.629 0.000 0.590) 1.732 4.027 ( -0.191 0.000 -0.248) 0.313 4.091 ( -0.055 0.000 2.165) 2.166 4.126 ( -0.742 0.000 0.939) 1.197 4.143 ( 0.370 0.000 -0.459) 0.590 4.217 ( 0.057 0.000 -4.501) 4.502 4.289 ( -2.671 0.000 3.756) 4.609 4.354 ( -3.551 0.000 -2.186) 4.170 4.372 ( 2.685 0.000 2.526) 3.687 4.423 ( 2.228 0.000 -1.702) 2.804 4.471 ( -2.600 0.000 -0.486) 2.645 4.486 ( -3.457 0.000 -1.025) 3.606 4.534 ( -1.944 0.000 1.108) 2.238 4.546 ( -1.890 0.000 -0.039) 1.891 4.613 ( -4.158 0.000 2.014) 4.620 4.637 ( -3.687 0.000 0.436) 3.712 4.751 ( 0.972 0.000 0.533) 1.108 4.766 ( 0.226 0.000 -0.985) 1.011 4.783 ( -0.309 0.000 2.532) 2.551 4.796 ( 0.044 0.000 0.412) 0.415 4.800 ( -0.759 0.000 -0.092) 0.764 4.809 ( 1.561 0.000 -0.232) 1.578 4.815 ( 2.211 0.000 -0.994) 2.424 4.842 ( -0.986 0.000 -1.726) 1.988 4.878 ( 1.308 0.000 -0.353) 1.355 4.881 ( 0.337 0.000 -0.097) 0.351 4.895 ( 0.590 0.000 0.066) 0.593 4.921 ( 0.439 0.000 -2.391) 2.431 4.928 ( -1.188 0.000 1.194) 1.684 4.953 ( -1.030 0.000 -0.869) 1.348 4.953 ( -0.237 0.000 1.590) 1.607 4.986 ( -0.564 0.000 -1.510) 1.612 5.155 ( -0.321 0.000 3.052) 3.069 5.183 ( -0.681 0.000 2.075) 2.184 5.222 ( -0.965 0.000 -2.751) 2.915 5.223 ( -1.232 0.000 -1.454) 1.906 5.232 ( -0.880 0.000 0.961) 1.303 5.254 ( -1.165 0.000 -1.110) 1.609 5.266 ( -0.726 0.000 0.043) 0.728 5.270 ( -1.310 0.000 -0.052) 1.311 8.279 ( -0.412 0.000 0.204) 0.460 8.285 ( -0.034 0.000 -0.343) 0.344 8.316 ( -0.178 0.000 0.177) 0.251 8.320 ( -0.241 0.000 -0.133) 0.275 8.339 ( 0.158 0.000 0.528) 0.551 8.348 ( 0.309 0.000 -0.289) 0.424 8.382 ( -0.263 0.000 0.576) 0.633 8.394 ( 0.031 0.000 -0.495) 0.496 8.975 ( -0.080 0.000 0.836) 0.840 8.989 ( 0.785 0.000 0.237) 0.820 8.990 ( -0.054 0.000 -0.611) 0.613 8.998 ( 0.519 0.000 -0.567) 0.768 9.056 ( -1.009 0.000 0.354) 1.069 9.057 ( -1.137 0.000 0.280) 1.171 9.106 ( -0.047 0.000 0.261) 0.266 9.106 ( 0.203 0.000 0.202) 0.287 9.659 ( 0.935 0.000 0.782) 1.219 9.677 ( 0.665 0.000 -0.396) 0.774 9.681 ( 0.677 0.000 -0.278) 0.732 9.687 ( 0.781 0.000 -0.305) 0.839 9.711 ( 0.564 0.000 0.556) 0.792 9.719 ( 0.222 0.000 -0.161) 0.275 9.739 ( 0.975 0.000 1.718) 1.975 9.798 ( 2.185 0.000 -4.505) 5.007 10.212 ( 0.208 0.000 0.658) 0.690 10.230 ( 0.130 0.000 -0.908) 0.917 10.232 ( 0.141 0.000 0.675) 0.689 10.241 ( 0.379 0.000 -0.517) 0.641 10.257 ( -0.287 0.000 0.836) 0.884 10.286 ( -0.672 0.000 -1.422) 1.573 10.299 ( -3.509 0.000 2.562) 4.345 10.316 ( -1.406 0.000 0.113) 1.411 ======================= Grid point 23 (11/16) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 5.810 0.000 4.124) 7.125 0.477 ( 6.714 0.000 3.346) 7.501 0.539 ( 3.634 0.000 -2.115) 4.204 0.587 ( 1.308 0.000 0.214) 1.325 0.590 ( 1.944 0.000 0.001) 1.944 0.595 ( 2.832 0.000 -3.079) 4.184 0.614 ( 0.215 0.000 -0.525) 0.567 0.618 ( 0.955 0.000 -1.662) 1.917 0.675 ( -0.617 0.000 0.159) 0.637 0.676 ( -0.782 0.000 0.033) 0.783 0.701 ( -0.333 0.000 0.908) 0.967 0.715 ( -1.291 0.000 -0.154) 1.300 0.735 ( -1.181 0.000 1.289) 1.748 0.740 ( 0.156 0.000 0.806) 0.821 0.754 ( 0.279 0.000 1.504) 1.530 0.773 ( -1.035 0.000 0.799) 1.307 0.791 ( 1.692 0.000 0.985) 1.958 0.793 ( -1.856 0.000 0.129) 1.860 0.798 ( -0.642 0.000 -0.081) 0.647 0.802 ( 0.835 0.000 0.547) 0.998 0.805 ( -0.853 0.000 1.526) 1.748 0.811 ( -0.186 0.000 0.217) 0.286 0.820 ( -0.488 0.000 -0.268) 0.557 0.827 ( -0.726 0.000 -1.143) 1.354 0.839 ( -0.730 0.000 -0.648) 0.976 0.850 ( 0.704 0.000 -0.942) 1.176 0.875 ( 0.254 0.000 -0.017) 0.255 0.891 ( -0.689 0.000 2.357) 2.456 0.892 ( 0.786 0.000 -0.333) 0.854 0.901 ( -0.207 0.000 -0.732) 0.761 0.904 ( 2.101 0.000 1.459) 2.558 0.921 ( 0.470 0.000 0.487) 0.676 0.932 ( -0.276 0.000 0.874) 0.916 0.943 ( -0.799 0.000 0.191) 0.822 0.947 ( -0.240 0.000 1.599) 1.616 0.957 ( -0.201 0.000 0.175) 0.266 0.963 ( -0.082 0.000 -0.248) 0.261 0.977 ( -1.423 0.000 -0.939) 1.705 0.987 ( -0.812 0.000 0.095) 0.818 1.003 ( -0.283 0.000 0.686) 0.742 1.034 ( 0.810 0.000 1.674) 1.859 1.038 ( 0.789 0.000 -0.998) 1.272 1.038 ( -0.471 0.000 1.109) 1.205 1.051 ( 0.494 0.000 0.402) 0.637 1.067 ( 0.165 0.000 -0.253) 0.302 1.090 ( -0.561 0.000 -3.642) 3.685 1.114 ( 0.272 0.000 0.032) 0.274 1.129 ( 0.979 0.000 -0.121) 0.987 1.151 ( 1.452 0.000 1.122) 1.835 1.169 ( 1.112 0.000 0.087) 1.116 1.172 ( 1.244 0.000 1.489) 1.940 1.185 ( 1.209 0.000 0.911) 1.514 1.189 ( 1.066 0.000 0.715) 1.284 1.212 ( 0.001 0.000 -2.420) 2.420 1.219 ( 1.293 0.000 0.978) 1.622 1.258 ( 0.789 0.000 -1.674) 1.851 1.267 ( -1.386 0.000 2.439) 2.805 1.292 ( -1.093 0.000 0.409) 1.167 1.298 ( -0.332 0.000 0.640) 0.721 1.341 ( 0.379 0.000 -2.358) 2.388 1.361 ( -0.384 0.000 2.034) 2.069 1.380 ( 2.041 0.000 2.609) 3.312 1.400 ( -1.005 0.000 0.764) 1.262 1.425 ( -0.976 0.000 -1.617) 1.889 1.447 ( -1.106 0.000 1.034) 1.514 1.463 ( -0.923 0.000 -1.516) 1.775 1.495 ( -1.309 0.000 0.439) 1.381 1.507 ( 3.146 0.000 -1.959) 3.706 1.507 ( 0.398 0.000 2.107) 2.144 1.540 ( 0.656 0.000 -1.032) 1.223 1.548 ( -1.429 0.000 0.838) 1.657 1.577 ( 0.492 0.000 -0.085) 0.499 1.589 ( -0.982 0.000 -1.403) 1.713 1.592 ( 0.724 0.000 -0.734) 1.031 1.637 ( -0.466 0.000 1.033) 1.133 1.640 ( 0.687 0.000 0.137) 0.700 1.678 ( 0.601 0.000 2.332) 2.408 1.686 ( -0.060 0.000 -1.932) 1.933 1.724 ( -0.326 0.000 -1.640) 1.673 1.726 ( 0.852 0.000 -3.117) 3.231 1.750 ( -0.985 0.000 2.330) 2.530 1.775 ( 0.741 0.000 1.276) 1.476 1.778 ( 0.825 0.000 -1.415) 1.638 1.822 ( -0.137 0.000 2.394) 2.398 1.824 ( -0.081 0.000 -3.001) 3.003 1.884 ( -1.814 0.000 -3.728) 4.146 1.885 ( -0.654 0.000 1.072) 1.256 1.936 ( -5.034 0.000 -2.451) 5.599 2.046 ( -2.307 0.000 0.166) 2.313 2.064 ( -3.095 0.000 -1.080) 3.278 2.088 ( -1.345 0.000 0.036) 1.345 2.092 ( -2.409 0.000 -0.501) 2.461 2.146 ( 0.008 0.000 2.904) 2.904 2.184 ( -0.927 0.000 0.192) 0.947 2.185 ( 0.264 0.000 -0.835) 0.875 2.205 ( -0.368 0.000 -2.231) 2.262 2.210 ( -0.470 0.000 1.387) 1.465 2.219 ( -1.122 0.000 0.139) 1.131 2.219 ( -0.310 0.000 0.820) 0.876 2.249 ( -0.721 0.000 -1.499) 1.663 2.255 ( -0.334 0.000 -0.507) 0.607 2.289 ( -0.284 0.000 -1.851) 1.873 2.310 ( 1.021 0.000 2.958) 3.129 2.326 ( -2.083 0.000 2.559) 3.300 2.394 ( 1.233 0.000 -2.959) 3.206 2.397 ( -2.092 0.000 -1.741) 2.722 2.467 ( -1.541 0.000 4.127) 4.405 2.492 ( 0.745 0.000 1.253) 1.458 2.513 ( -1.708 0.000 1.388) 2.201 2.536 ( 0.789 0.000 -0.277) 0.836 2.542 ( 0.559 0.000 2.472) 2.534 2.563 ( 0.158 0.000 -0.650) 0.668 2.583 ( -0.686 0.000 -2.290) 2.390 2.613 ( -3.027 0.000 -2.900) 4.192 2.625 ( -1.035 0.000 0.044) 1.036 2.642 ( -0.747 0.000 -0.123) 0.757 2.653 ( -1.517 0.000 -0.198) 1.530 2.658 ( -1.979 0.000 -0.971) 2.204 2.726 ( 2.179 0.000 -0.191) 2.187 2.743 ( 0.059 0.000 -0.985) 0.987 2.791 ( 0.536 0.000 0.688) 0.872 2.814 ( 0.158 0.000 -0.824) 0.839 2.824 ( 0.638 0.000 1.643) 1.763 2.837 ( 0.165 0.000 -0.153) 0.225 2.926 ( -2.193 0.000 1.232) 2.515 2.929 ( -3.347 0.000 0.955) 3.480 3.038 ( -5.531 0.000 0.953) 5.612 3.047 ( -3.850 0.000 0.099) 3.851 3.260 ( 0.386 0.000 0.901) 0.981 3.278 ( 0.410 0.000 0.272) 0.492 3.279 ( 0.451 0.000 -0.830) 0.945 3.288 ( -0.134 0.000 -0.512) 0.529 3.524 ( 0.824 0.000 0.429) 0.929 3.536 ( 0.458 0.000 -0.660) 0.803 3.537 ( 0.406 0.000 0.339) 0.529 3.546 ( 0.180 0.000 -0.460) 0.494 3.660 ( 12.256 0.000 0.797) 12.281 3.662 ( 12.195 0.000 1.770) 12.323 3.722 ( 11.283 0.000 0.746) 11.308 3.778 ( 4.990 0.000 -1.486) 5.206 3.815 ( 2.269 0.000 0.917) 2.448 3.832 ( 3.615 0.000 -1.299) 3.841 3.877 ( 0.179 0.000 -0.232) 0.292 3.892 ( 2.211 0.000 -3.018) 3.741 3.977 ( -2.235 0.000 0.733) 2.352 4.008 ( -1.739 0.000 -2.070) 2.703 4.093 ( -1.434 0.000 0.743) 1.615 4.094 ( -2.798 0.000 -0.023) 2.798 4.169 ( 1.851 0.000 0.165) 1.858 4.181 ( -3.679 0.000 -0.913) 3.791 4.222 ( -3.110 0.000 3.542) 4.713 4.279 ( -1.842 0.000 -1.468) 2.355 4.375 ( -5.114 0.000 0.076) 5.114 4.387 ( -4.815 0.000 0.269) 4.823 4.416 ( -0.381 0.000 0.540) 0.661 4.459 ( -1.672 0.000 -1.866) 2.506 4.486 ( -2.593 0.000 1.501) 2.996 4.504 ( -1.275 0.000 -0.559) 1.392 4.517 ( -5.068 0.000 2.701) 5.743 4.564 ( -3.684 0.000 -1.338) 3.919 4.768 ( 0.949 0.000 0.499) 1.072 4.777 ( 0.732 0.000 -0.326) 0.801 4.784 ( 0.128 0.000 0.436) 0.454 4.787 ( 0.093 0.000 -0.049) 0.105 4.808 ( 1.198 0.000 1.678) 2.062 4.837 ( 1.046 0.000 0.719) 1.269 4.843 ( 0.717 0.000 -1.023) 1.249 4.857 ( 1.716 0.000 -1.199) 2.093 4.889 ( 0.067 0.000 0.954) 0.956 4.903 ( -0.058 0.000 1.159) 1.161 4.904 ( 0.930 0.000 -0.515) 1.063 4.906 ( -0.481 0.000 -0.036) 0.482 4.916 ( -1.027 0.000 -1.273) 1.635 4.937 ( -0.013 0.000 -1.429) 1.429 4.945 ( -0.357 0.000 1.213) 1.264 4.972 ( -0.696 0.000 -1.187) 1.376 5.150 ( -0.049 0.000 2.397) 2.398 5.171 ( -0.433 0.000 1.242) 1.315 5.196 ( -1.420 0.000 -0.820) 1.639 5.202 ( -1.122 0.000 -1.421) 1.811 5.216 ( -0.480 0.000 -0.169) 0.509 5.232 ( -0.945 0.000 -0.991) 1.369 5.248 ( -1.028 0.000 -0.465) 1.129 5.249 ( -0.922 0.000 -0.547) 1.072 8.274 ( -0.039 0.000 0.357) 0.359 8.284 ( -0.080 0.000 -0.519) 0.525 8.307 ( -0.678 0.000 0.142) 0.693 8.309 ( -0.790 0.000 0.014) 0.790 8.346 ( 0.536 0.000 0.556) 0.772 8.358 ( 0.634 0.000 -0.562) 0.847 8.377 ( -0.224 0.000 0.629) 0.668 8.391 ( -0.424 0.000 -0.591) 0.728 8.977 ( 0.335 0.000 0.678) 0.756 8.990 ( 0.160 0.000 -0.498) 0.523 9.008 ( 1.044 0.000 0.045) 1.045 9.014 ( 0.800 0.000 -0.509) 0.948 9.036 ( -0.903 0.000 0.377) 0.978 9.038 ( -0.690 0.000 0.218) 0.723 9.096 ( -0.931 0.000 0.345) 0.993 9.098 ( -0.950 0.000 0.072) 0.953 9.686 ( 1.673 0.000 0.252) 1.692 9.693 ( 0.949 0.000 -0.390) 1.026 9.702 ( 1.159 0.000 0.308) 1.200 9.707 ( 1.176 0.000 -0.211) 1.195 9.725 ( 0.644 0.000 0.061) 0.647 9.726 ( 0.381 0.000 -0.017) 0.381 9.751 ( 0.153 0.000 1.824) 1.830 9.803 ( -1.140 0.000 -3.120) 3.322 10.217 ( 0.293 0.000 0.726) 0.782 10.234 ( 0.283 0.000 -0.739) 0.791 10.236 ( 0.230 0.000 0.771) 0.804 10.247 ( -0.921 0.000 1.129) 1.457 10.250 ( 0.492 0.000 -0.842) 0.975 10.255 ( -0.844 0.000 1.917) 2.095 10.269 ( -0.909 0.000 -0.913) 1.289 10.290 ( -1.047 0.000 -1.131) 1.541 ======================= Grid point 24 (12/16) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 4.154 0.000 2.338) 4.767 0.579 ( 3.235 0.000 -1.584) 3.602 0.590 ( -1.096 0.000 1.209) 1.632 0.607 ( 0.806 0.000 0.046) 0.807 0.626 ( 3.486 0.000 1.865) 3.954 0.640 ( 2.148 0.000 -0.308) 2.170 0.643 ( 2.560 0.000 -0.178) 2.567 0.663 ( 1.394 0.000 -0.652) 1.539 0.674 ( -0.978 0.000 0.314) 1.027 0.676 ( -0.633 0.000 0.469) 0.788 0.679 ( -0.198 0.000 -0.116) 0.229 0.681 ( -0.395 0.000 -0.541) 0.670 0.703 ( -1.367 0.000 1.976) 2.403 0.720 ( -0.997 0.000 0.034) 0.997 0.729 ( -3.774 0.000 0.067) 3.775 0.737 ( -1.770 0.000 0.024) 1.770 0.777 ( -0.491 0.000 -0.277) 0.564 0.780 ( -0.385 0.000 -0.547) 0.670 0.781 ( -1.218 0.000 0.483) 1.311 0.787 ( -0.208 0.000 0.021) 0.209 0.798 ( 1.927 0.000 -0.144) 1.933 0.812 ( -0.046 0.000 -0.706) 0.708 0.832 ( -0.871 0.000 0.505) 1.006 0.834 ( -0.236 0.000 0.287) 0.372 0.844 ( 0.638 0.000 0.324) 0.715 0.851 ( -0.696 0.000 2.034) 2.150 0.858 ( -0.053 0.000 -0.454) 0.457 0.882 ( -1.272 0.000 -0.443) 1.347 0.887 ( 1.120 0.000 -0.949) 1.468 0.890 ( -0.386 0.000 -1.322) 1.377 0.905 ( -1.771 0.000 -0.170) 1.779 0.919 ( -1.680 0.000 -0.643) 1.798 0.934 ( 0.355 0.000 0.045) 0.358 0.938 ( -0.053 0.000 1.030) 1.032 0.941 ( 0.881 0.000 -0.465) 0.997 0.957 ( -0.540 0.000 -0.674) 0.864 0.958 ( 0.996 0.000 1.908) 2.153 0.985 ( 1.801 0.000 0.187) 1.810 0.987 ( -1.074 0.000 2.798) 2.997 1.010 ( 0.094 0.000 2.582) 2.583 1.033 ( -0.000 0.000 0.420) 0.420 1.043 ( -0.330 0.000 1.640) 1.673 1.063 ( 0.711 0.000 -0.612) 0.937 1.069 ( 0.059 0.000 -0.688) 0.691 1.077 ( 0.283 0.000 -1.475) 1.502 1.083 ( 2.890 0.000 -1.154) 3.112 1.103 ( -1.408 0.000 0.056) 1.410 1.128 ( -1.499 0.000 -1.437) 2.076 1.167 ( 1.285 0.000 1.308) 1.834 1.186 ( 1.000 0.000 -0.357) 1.061 1.194 ( -0.444 0.000 -1.300) 1.374 1.205 ( -0.727 0.000 -1.726) 1.872 1.224 ( 1.847 0.000 2.638) 3.221 1.230 ( 2.971 0.000 2.506) 3.887 1.249 ( 1.293 0.000 4.559) 4.739 1.256 ( -0.416 0.000 1.701) 1.751 1.273 ( 0.945 0.000 1.102) 1.452 1.276 ( -0.139 0.000 0.462) 0.483 1.286 ( -0.220 0.000 0.705) 0.738 1.332 ( -3.776 0.000 2.151) 4.345 1.347 ( -0.350 0.000 0.108) 0.366 1.356 ( -0.400 0.000 -0.630) 0.746 1.383 ( 0.010 0.000 -2.434) 2.434 1.405 ( -1.782 0.000 -2.469) 3.045 1.458 ( 1.221 0.000 -0.174) 1.233 1.482 ( 3.402 0.000 -2.296) 4.104 1.484 ( -0.000 0.000 1.020) 1.020 1.500 ( -0.616 0.000 3.825) 3.875 1.521 ( -1.970 0.000 2.588) 3.253 1.539 ( -1.058 0.000 -2.733) 2.930 1.560 ( -0.100 0.000 -0.663) 0.670 1.574 ( 0.177 0.000 -2.054) 2.062 1.582 ( 1.157 0.000 0.921) 1.479 1.614 ( 1.125 0.000 0.420) 1.201 1.616 ( -1.241 0.000 -0.500) 1.338 1.632 ( -0.816 0.000 -1.954) 2.118 1.680 ( -0.460 0.000 0.155) 0.485 1.688 ( -1.763 0.000 2.493) 3.053 1.697 ( 1.443 0.000 1.156) 1.849 1.726 ( -1.048 0.000 -0.845) 1.346 1.769 ( 1.854 0.000 -0.392) 1.895 1.791 ( -0.040 0.000 0.208) 0.211 1.803 ( 1.694 0.000 -3.364) 3.766 1.822 ( 0.929 0.000 0.628) 1.121 1.829 ( 0.199 0.000 -3.890) 3.895 1.850 ( -1.569 0.000 -2.272) 2.761 1.858 ( -1.973 0.000 -0.089) 1.975 1.860 ( -2.111 0.000 -0.795) 2.256 2.036 ( 0.927 0.000 -0.493) 1.050 2.036 ( 0.119 0.000 -0.167) 0.205 2.056 ( -1.531 0.000 0.172) 1.541 2.063 ( -1.448 0.000 -0.540) 1.546 2.152 ( 0.612 0.000 2.581) 2.652 2.167 ( -0.814 0.000 1.885) 2.053 2.187 ( 0.236 0.000 -1.345) 1.366 2.197 ( -0.705 0.000 -0.796) 1.064 2.207 ( 0.168 0.000 0.233) 0.287 2.215 ( 0.945 0.000 -1.401) 1.690 2.215 ( -0.262 0.000 -0.396) 0.475 2.237 ( -0.834 0.000 -1.814) 1.997 2.253 ( 0.395 0.000 1.221) 1.283 2.277 ( -2.099 0.000 2.488) 3.255 2.290 ( 0.693 0.000 -1.451) 1.608 2.323 ( -1.975 0.000 -0.497) 2.036 2.365 ( 2.054 0.000 2.676) 3.374 2.432 ( -3.611 0.000 3.281) 4.879 2.436 ( 2.848 0.000 -3.287) 4.349 2.486 ( 0.915 0.000 2.506) 2.668 2.497 ( -2.354 0.000 -1.326) 2.701 2.521 ( -2.047 0.000 2.793) 3.463 2.537 ( 1.150 0.000 -1.964) 2.276 2.567 ( 0.038 0.000 -1.691) 1.691 2.583 ( 0.585 0.000 0.244) 0.634 2.595 ( 1.096 0.000 -0.691) 1.295 2.604 ( -1.289 0.000 0.927) 1.588 2.620 ( -1.380 0.000 0.074) 1.382 2.634 ( 0.166 0.000 -0.580) 0.604 2.659 ( 1.881 0.000 -2.924) 3.477 2.686 ( -4.401 0.000 -0.171) 4.404 2.712 ( -2.919 0.000 -2.356) 3.751 2.813 ( 1.723 0.000 0.667) 1.848 2.833 ( 1.376 0.000 -1.271) 1.873 2.840 ( -0.551 0.000 0.507) 0.748 2.847 ( 0.254 0.000 -0.104) 0.274 2.913 ( 2.280 0.000 1.285) 2.618 2.914 ( 0.805 0.000 1.159) 1.412 2.953 ( -3.150 0.000 2.051) 3.759 2.976 ( -3.512 0.000 -0.144) 3.515 3.270 ( 0.645 0.000 0.796) 1.025 3.282 ( -0.488 0.000 0.200) 0.528 3.286 ( 0.278 0.000 -0.278) 0.394 3.287 ( 0.193 0.000 -0.520) 0.555 3.536 ( 0.462 0.000 0.234) 0.517 3.541 ( -0.022 0.000 0.196) 0.198 3.543 ( 0.266 0.000 -0.396) 0.477 3.547 ( -0.089 0.000 -0.307) 0.319 3.838 ( 4.556 0.000 0.583) 4.593 3.848 ( 4.856 0.000 -0.161) 4.858 3.860 ( 4.514 0.000 1.412) 4.730 3.871 ( 3.819 0.000 0.246) 3.827 3.877 ( 1.596 0.000 0.421) 1.650 3.890 ( 1.327 0.000 -0.605) 1.458 3.906 ( 1.146 0.000 0.686) 1.335 3.930 ( -1.021 0.000 -0.606) 1.187 3.989 ( 0.454 0.000 1.234) 1.315 4.009 ( 2.758 0.000 -0.422) 2.790 4.029 ( 1.914 0.000 -2.005) 2.772 4.036 ( 0.225 0.000 -2.647) 2.657 4.133 ( -2.409 0.000 1.076) 2.639 4.146 ( -0.525 0.000 -0.534) 0.749 4.230 ( -5.523 0.000 -0.271) 5.530 4.240 ( -7.401 0.000 -0.504) 7.418 4.282 ( 2.224 0.000 0.847) 2.380 4.300 ( 3.224 0.000 -1.330) 3.487 4.381 ( -4.638 0.000 1.153) 4.779 4.391 ( -4.717 0.000 0.577) 4.752 4.444 ( -1.088 0.000 3.053) 3.241 4.451 ( -1.067 0.000 2.202) 2.447 4.496 ( -0.117 0.000 -1.949) 1.953 4.506 ( -1.652 0.000 -2.401) 2.914 4.785 ( 0.644 0.000 0.699) 0.951 4.789 ( 0.233 0.000 0.587) 0.632 4.791 ( 0.723 0.000 0.063) 0.726 4.797 ( 0.232 0.000 -0.186) 0.298 4.832 ( 1.120 0.000 1.631) 1.979 4.847 ( -0.151 0.000 1.654) 1.661 4.862 ( 1.227 0.000 -0.869) 1.504 4.881 ( -0.322 0.000 0.479) 0.578 4.884 ( 0.894 0.000 -1.563) 1.801 4.887 ( -0.763 0.000 0.947) 1.216 4.890 ( -1.130 0.000 -0.438) 1.212 4.905 ( -0.706 0.000 -0.710) 1.001 4.923 ( 1.052 0.000 0.725) 1.278 4.939 ( -0.503 0.000 0.893) 1.025 4.950 ( 0.809 0.000 -1.468) 1.676 4.962 ( -0.458 0.000 -1.163) 1.250 5.155 ( 0.551 0.000 1.387) 1.492 5.169 ( 0.261 0.000 0.412) 0.488 5.171 ( -1.059 0.000 0.176) 1.073 5.181 ( -0.937 0.000 -0.316) 0.989 5.216 ( 0.406 0.000 -0.886) 0.974 5.222 ( 0.046 0.000 -0.997) 0.998 5.229 ( -0.895 0.000 -0.766) 1.178 5.232 ( -0.785 0.000 -0.846) 1.154 8.279 ( 0.481 0.000 0.248) 0.541 8.284 ( 0.203 0.000 -0.259) 0.329 8.292 ( -0.811 0.000 0.109) 0.818 8.293 ( -0.699 0.000 -0.004) 0.699 8.360 ( 0.878 0.000 0.370) 0.953 8.368 ( 0.377 0.000 -0.402) 0.551 8.373 ( -0.182 0.000 0.175) 0.253 8.378 ( -0.880 0.000 -0.197) 0.901 8.988 ( 0.845 0.000 0.473) 0.968 8.998 ( 0.605 0.000 -0.345) 0.697 9.008 ( -0.994 0.000 0.206) 1.016 9.012 ( -0.758 0.000 -0.172) 0.778 9.042 ( 1.405 0.000 0.265) 1.430 9.046 ( 1.218 0.000 -0.105) 1.222 9.072 ( -1.373 0.000 0.118) 1.378 9.072 ( -1.589 0.000 0.105) 1.592 9.712 ( 0.862 0.000 0.253) 0.898 9.718 ( 1.305 0.000 -0.313) 1.342 9.719 ( 0.342 0.000 0.557) 0.654 9.729 ( 0.457 0.000 -0.365) 0.585 9.733 ( 0.490 0.000 0.024) 0.491 9.734 ( 0.997 0.000 -0.047) 0.998 9.745 ( -0.601 0.000 0.888) 1.072 9.770 ( -2.014 0.000 -1.287) 2.390 10.223 ( 0.341 0.000 0.884) 0.948 10.231 ( -0.543 0.000 1.240) 1.353 10.241 ( 0.421 0.000 -0.721) 0.835 10.241 ( 0.265 0.000 0.780) 0.823 10.247 ( -0.302 0.000 0.985) 1.031 10.251 ( -0.575 0.000 -0.769) 0.960 10.263 ( 0.473 0.000 -1.098) 1.196 10.274 ( -0.664 0.000 -1.285) 1.446 ======================= Grid point 28 (13/16) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 0.000 7.638 6.788) 10.218 0.347 ( 0.000 6.634 7.431) 9.961 0.470 ( 0.000 1.974 -4.807) 5.197 0.487 ( 0.000 -4.139 0.189) 4.144 0.514 ( 0.000 -1.816 -3.549) 3.987 0.520 ( 0.000 -5.607 -1.315) 5.759 0.566 ( 0.000 -3.619 -3.579) 5.090 0.580 ( 0.000 -3.793 -2.565) 4.579 0.649 ( 0.000 6.535 10.951) 12.753 0.691 ( 0.000 0.429 1.799) 1.849 0.701 ( 0.000 1.273 0.339) 1.318 0.715 ( 0.000 0.923 2.944) 3.086 0.726 ( 0.000 -0.347 0.185) 0.394 0.732 ( 0.000 2.621 2.556) 3.661 0.756 ( 0.000 0.199 1.589) 1.601 0.768 ( 0.000 0.198 0.658) 0.687 0.770 ( 0.000 -0.810 1.684) 1.869 0.788 ( 0.000 -1.531 0.175) 1.541 0.802 ( 0.000 -1.151 1.372) 1.791 0.809 ( 0.000 0.403 -2.962) 2.989 0.822 ( 0.000 -1.659 2.963) 3.396 0.822 ( 0.000 -0.003 -2.005) 2.005 0.846 ( 0.000 0.401 -1.358) 1.416 0.848 ( 0.000 0.033 -1.514) 1.515 0.855 ( 0.000 1.157 -0.132) 1.164 0.866 ( 0.000 0.095 -1.112) 1.116 0.876 ( 0.000 0.161 1.049) 1.061 0.883 ( 0.000 -0.192 -1.171) 1.186 0.884 ( 0.000 0.306 -1.840) 1.865 0.908 ( 0.000 1.217 -0.878) 1.501 0.919 ( 0.000 -1.651 1.852) 2.481 0.939 ( 0.000 2.128 1.020) 2.359 0.946 ( 0.000 -2.213 0.241) 2.227 0.954 ( 0.000 2.057 0.404) 2.096 0.956 ( 0.000 1.814 0.217) 1.827 0.971 ( 0.000 0.375 0.943) 1.015 0.985 ( 0.000 -1.277 0.972) 1.605 0.990 ( 0.000 -0.621 -0.611) 0.871 0.994 ( 0.000 0.926 -2.085) 2.281 1.016 ( 0.000 -0.155 0.318) 0.354 1.023 ( 0.000 -1.004 -0.322) 1.054 1.026 ( 0.000 -1.501 1.434) 2.076 1.045 ( 0.000 -0.499 -1.168) 1.270 1.061 ( 0.000 -1.058 -1.226) 1.619 1.062 ( 0.000 0.840 1.396) 1.629 1.076 ( 0.000 -0.776 1.684) 1.854 1.101 ( 0.000 -1.110 0.035) 1.110 1.102 ( 0.000 1.360 -0.838) 1.597 1.122 ( 0.000 -4.348 3.843) 5.803 1.130 ( 0.000 0.128 -0.436) 0.454 1.135 ( 0.000 -0.972 -1.837) 2.078 1.150 ( 0.000 3.202 -1.879) 3.713 1.158 ( 0.000 -0.962 -1.878) 2.110 1.182 ( 0.000 -1.368 0.265) 1.393 1.200 ( 0.000 1.091 -3.482) 3.649 1.239 ( 0.000 2.815 0.914) 2.960 1.265 ( 0.000 1.839 -2.116) 2.803 1.271 ( 0.000 -4.011 -2.223) 4.586 1.289 ( 0.000 -1.506 0.991) 1.803 1.327 ( 0.000 -3.386 -4.208) 5.401 1.358 ( 0.000 1.385 2.033) 2.460 1.383 ( 0.000 0.962 -0.379) 1.034 1.389 ( 0.000 -0.947 0.068) 0.950 1.398 ( 0.000 0.260 -0.445) 0.516 1.410 ( 0.000 2.090 1.054) 2.340 1.441 ( 0.000 0.938 -1.341) 1.637 1.464 ( 0.000 -2.674 0.322) 2.693 1.468 ( 0.000 -1.898 -0.124) 1.902 1.556 ( 0.000 2.152 2.795) 3.528 1.557 ( 0.000 1.067 0.847) 1.363 1.568 ( 0.000 0.498 -0.753) 0.902 1.586 ( 0.000 -1.223 1.560) 1.983 1.605 ( 0.000 -2.171 -1.622) 2.710 1.610 ( 0.000 -0.750 2.012) 2.148 1.631 ( 0.000 2.372 -2.181) 3.223 1.649 ( 0.000 0.623 -0.741) 0.968 1.680 ( 0.000 1.826 1.820) 2.578 1.685 ( 0.000 1.204 2.402) 2.687 1.700 ( 0.000 1.965 0.339) 1.994 1.724 ( 0.000 0.037 -0.636) 0.637 1.749 ( 0.000 1.093 1.488) 1.846 1.792 ( 0.000 -0.139 3.081) 3.084 1.806 ( 0.000 -0.806 3.715) 3.801 1.815 ( 0.000 -3.495 3.516) 4.957 1.851 ( 0.000 5.612 -6.759) 8.785 1.880 ( 0.000 0.822 -2.568) 2.696 1.934 ( 0.000 -0.146 -5.594) 5.596 2.005 ( 0.000 -4.966 -9.104) 10.370 2.126 ( 0.000 0.588 1.305) 1.431 2.147 ( 0.000 -1.554 1.078) 1.891 2.156 ( 0.000 0.181 -1.218) 1.231 2.164 ( 0.000 -0.342 0.114) 0.361 2.177 ( 0.000 0.113 2.226) 2.229 2.185 ( 0.000 -1.329 0.857) 1.581 2.216 ( 0.000 1.137 -1.051) 1.548 2.239 ( 0.000 -0.643 -3.233) 3.297 2.245 ( 0.000 0.749 -0.141) 0.762 2.271 ( 0.000 -0.925 1.329) 1.619 2.272 ( 0.000 1.825 -1.916) 2.647 2.289 ( 0.000 0.209 1.356) 1.372 2.296 ( 0.000 0.271 0.950) 0.988 2.297 ( 0.000 0.562 0.894) 1.056 2.313 ( 0.000 1.875 -0.802) 2.039 2.355 ( 0.000 -1.843 -2.524) 3.125 2.413 ( 0.000 2.575 1.005) 2.764 2.419 ( 0.000 2.963 -0.160) 2.967 2.427 ( 0.000 1.464 4.070) 4.326 2.445 ( 0.000 -1.660 1.867) 2.498 2.462 ( 0.000 -1.508 0.837) 1.725 2.529 ( 0.000 1.385 -4.921) 5.112 2.530 ( 0.000 -5.513 1.950) 5.848 2.585 ( 0.000 -4.553 -2.580) 5.233 2.609 ( 0.000 2.092 1.555) 2.607 2.637 ( 0.000 1.659 -0.758) 1.824 2.644 ( 0.000 -1.225 1.504) 1.940 2.671 ( 0.000 -1.428 -0.590) 1.545 2.705 ( 0.000 1.690 1.601) 2.328 2.732 ( 0.000 0.300 0.587) 0.659 2.734 ( 0.000 1.472 2.037) 2.513 2.767 ( 0.000 -0.993 0.640) 1.182 2.797 ( 0.000 1.020 1.434) 1.760 2.808 ( 0.000 0.459 0.785) 0.909 2.816 ( 0.000 1.075 -2.265) 2.507 2.844 ( 0.000 -1.676 -1.938) 2.562 3.047 ( 0.000 3.482 1.921) 3.977 3.082 ( 0.000 3.671 -1.159) 3.850 3.154 ( 0.000 -6.657 3.538) 7.539 3.185 ( 0.000 -5.654 0.563) 5.682 3.258 ( 0.000 0.081 1.030) 1.033 3.261 ( 0.000 -0.144 0.786) 0.799 3.276 ( 0.000 0.096 -0.471) 0.481 3.277 ( 0.000 -0.192 -0.651) 0.679 3.313 ( 0.000 0.158 0.063) 0.170 3.317 ( 0.000 -0.189 -0.079) 0.204 3.319 ( 0.000 0.027 -0.533) 0.534 3.320 ( 0.000 -0.037 -0.364) 0.366 3.518 ( 0.000 0.421 0.152) 0.447 3.523 ( 0.000 0.002 0.093) 0.093 3.529 ( 0.000 -0.610 -0.618) 0.868 3.530 ( 0.000 -0.511 -0.622) 0.805 3.816 ( 0.000 -0.424 1.981) 2.026 3.822 ( 0.000 -1.765 3.044) 3.519 3.845 ( 0.000 0.185 -0.810) 0.831 3.857 ( 0.000 -1.346 -0.724) 1.529 4.079 ( 0.000 1.898 1.956) 2.726 4.111 ( 0.000 4.245 0.189) 4.250 4.112 ( 0.000 -1.107 2.966) 3.166 4.184 ( 0.000 -2.610 -3.280) 4.192 4.193 ( 0.000 5.328 1.816) 5.629 4.279 ( 0.000 2.890 -2.680) 3.941 4.285 ( 0.000 -3.125 2.293) 3.876 4.328 ( 0.000 -2.402 -0.504) 2.454 4.401 ( 0.000 4.128 -0.966) 4.239 4.441 ( 0.000 5.255 -3.918) 6.555 4.475 ( 0.000 -2.903 0.887) 3.036 4.517 ( 0.000 -1.500 -2.412) 2.840 4.569 ( 0.000 1.835 1.819) 2.583 4.595 ( 0.000 2.508 -0.328) 2.530 4.622 ( 0.000 -2.843 2.566) 3.830 4.653 ( 0.000 -2.531 0.386) 2.560 4.744 ( 0.000 0.313 1.624) 1.653 4.755 ( 0.000 -1.282 0.687) 1.455 4.777 ( 0.000 0.331 1.462) 1.499 4.796 ( 0.000 -0.628 -0.148) 0.645 4.797 ( 0.000 2.206 -1.953) 2.946 4.810 ( 0.000 0.820 -3.567) 3.660 4.838 ( 0.000 1.033 -2.345) 2.562 4.846 ( 0.000 -1.286 -3.677) 3.896 4.884 ( 0.000 1.147 0.726) 1.357 4.893 ( 0.000 2.051 2.154) 2.974 4.901 ( 0.000 0.895 -0.798) 1.199 4.924 ( 0.000 -1.323 0.428) 1.390 4.939 ( 0.000 -1.666 0.913) 1.900 4.942 ( 0.000 -0.308 -1.861) 1.886 4.957 ( 0.000 -0.948 -2.487) 2.661 4.970 ( 0.000 0.415 -2.268) 2.306 5.169 ( 0.000 0.808 3.366) 3.462 5.185 ( 0.000 -0.585 2.936) 2.994 5.237 ( 0.000 0.399 -0.991) 1.068 5.240 ( 0.000 0.278 -2.826) 2.840 5.260 ( 0.000 0.861 -0.364) 0.934 5.269 ( 0.000 0.184 -0.743) 0.766 5.271 ( 0.000 -0.306 0.217) 0.375 5.278 ( 0.000 -0.780 -0.128) 0.790 8.292 ( 0.000 0.523 0.145) 0.543 8.293 ( 0.000 0.553 0.030) 0.554 8.306 ( 0.000 -0.730 0.156) 0.746 8.307 ( 0.000 -0.755 0.054) 0.757 8.356 ( 0.000 1.146 0.284) 1.181 8.361 ( 0.000 1.158 -0.105) 1.162 8.377 ( 0.000 -0.766 0.337) 0.837 8.383 ( 0.000 -0.894 -0.251) 0.928 8.981 ( 0.000 0.232 1.007) 1.033 8.984 ( 0.000 0.025 0.546) 0.546 8.994 ( 0.000 0.428 -0.503) 0.660 8.998 ( 0.000 0.062 -0.558) 0.562 9.076 ( 0.000 0.689 0.317) 0.758 9.081 ( 0.000 0.379 -0.048) 0.382 9.092 ( 0.000 -0.575 0.101) 0.584 9.093 ( 0.000 -0.690 0.025) 0.690 9.654 ( 0.000 0.343 0.978) 1.037 9.664 ( 0.000 -0.574 0.648) 0.866 9.676 ( 0.000 0.024 -1.057) 1.057 9.676 ( 0.000 -0.002 -0.583) 0.583 9.714 ( 0.000 0.208 1.132) 1.151 9.718 ( 0.000 -0.150 1.053) 1.064 9.741 ( 0.000 0.533 -1.690) 1.772 9.743 ( 0.000 0.153 -1.253) 1.262 10.215 ( 0.000 0.516 0.465) 0.695 10.227 ( 0.000 -0.465 0.240) 0.523 10.230 ( 0.000 0.125 -0.873) 0.881 10.234 ( 0.000 -0.216 -0.434) 0.484 10.259 ( 0.000 0.381 2.409) 2.439 10.284 ( 0.000 -2.145 3.731) 4.304 10.313 ( 0.000 1.577 -2.309) 2.796 10.348 ( 0.000 -1.458 -2.580) 2.964 ======================= Grid point 29 (14/16) ======================= q-point: ( 0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 3.073 3.825 7.725) 9.152 0.410 ( 3.913 4.639 5.584) 8.247 0.468 ( 0.194 -5.027 3.169) 5.946 0.497 ( 1.749 1.242 -5.658) 6.051 0.540 ( 2.922 1.362 -5.030) 5.974 0.556 ( 1.567 -4.351 -0.039) 4.625 0.568 ( 1.346 -3.599 -3.386) 5.121 0.607 ( 1.486 -3.579 -2.368) 4.542 0.674 ( -0.296 1.873 0.869) 2.086 0.678 ( -1.083 0.951 0.437) 1.506 0.704 ( -0.813 -1.005 1.398) 1.904 0.710 ( 0.927 0.178 2.127) 2.327 0.719 ( -1.730 -0.497 1.918) 2.630 0.726 ( 1.785 2.257 4.387) 5.246 0.756 ( -0.537 -0.430 0.206) 0.718 0.765 ( 1.369 0.870 2.783) 3.221 0.779 ( 1.048 0.501 -0.415) 1.234 0.793 ( 0.330 -0.202 0.024) 0.388 0.807 ( 0.407 0.284 0.127) 0.513 0.813 ( -0.652 -0.035 -1.113) 1.290 0.817 ( 0.503 0.406 0.724) 0.970 0.828 ( 0.443 0.154 1.429) 1.504 0.844 ( -0.191 0.875 0.271) 0.936 0.852 ( 0.400 1.267 0.220) 1.347 0.856 ( 0.615 0.730 -0.719) 1.195 0.865 ( 0.478 0.047 -0.725) 0.870 0.885 ( 0.185 -0.380 0.037) 0.424 0.888 ( -0.316 0.249 0.094) 0.414 0.893 ( 0.556 1.373 -0.271) 1.506 0.906 ( 0.216 1.320 -0.636) 1.481 0.919 ( -0.667 1.214 0.847) 1.623 0.927 ( -0.591 1.293 0.226) 1.440 0.944 ( -0.049 0.653 0.804) 1.037 0.952 ( -0.880 -0.204 0.271) 0.943 0.962 ( 0.106 -1.474 0.160) 1.486 0.968 ( -0.738 0.336 0.516) 0.961 0.974 ( -0.802 0.665 1.145) 1.548 0.978 ( -0.683 -0.777 -0.745) 1.276 0.995 ( -0.988 -0.061 0.271) 1.027 1.004 ( 0.975 -0.664 -1.059) 1.585 1.016 ( -0.591 -1.292 0.088) 1.424 1.029 ( -0.063 -1.096 0.737) 1.322 1.035 ( -0.627 -0.700 -0.874) 1.284 1.046 ( -1.010 -0.833 0.045) 1.310 1.075 ( 0.974 1.866 0.430) 2.148 1.095 ( 0.651 -0.417 0.747) 1.076 1.099 ( 1.189 -0.937 1.020) 1.825 1.114 ( 0.560 -1.094 0.876) 1.509 1.127 ( 1.488 0.080 -0.165) 1.499 1.140 ( 1.015 0.785 -2.048) 2.417 1.148 ( 1.415 -1.402 -0.323) 2.018 1.167 ( 1.084 -0.928 -2.271) 2.682 1.179 ( 1.955 0.370 0.696) 2.108 1.200 ( 1.425 -1.702 2.648) 3.456 1.215 ( 0.646 0.991 -1.865) 2.209 1.231 ( -0.310 2.672 0.130) 2.693 1.264 ( -0.256 1.210 -2.707) 2.977 1.269 ( -0.509 -1.901 -0.105) 1.971 1.293 ( 0.471 -1.579 -0.453) 1.709 1.319 ( -1.131 -2.828 -3.187) 4.408 1.357 ( 0.096 1.023 1.571) 1.877 1.363 ( -0.403 0.928 0.323) 1.062 1.395 ( 1.514 -0.932 0.108) 1.781 1.405 ( 0.200 -1.329 -1.484) 2.002 1.442 ( 0.450 0.254 0.542) 0.749 1.465 ( 2.673 0.850 -0.956) 2.963 1.467 ( -0.542 -1.640 1.345) 2.189 1.485 ( 0.970 -0.556 0.458) 1.208 1.509 ( 0.358 0.117 1.997) 2.032 1.531 ( -2.797 -0.485 -0.195) 2.846 1.550 ( -1.672 -0.784 -0.981) 2.091 1.565 ( -2.135 -1.368 -2.075) 3.276 1.619 ( -0.375 0.871 1.586) 1.848 1.621 ( 1.632 0.422 1.081) 2.003 1.648 ( 0.644 1.504 -0.842) 1.839 1.658 ( -0.411 0.431 -1.410) 1.531 1.668 ( 0.165 2.500 2.052) 3.239 1.692 ( 0.090 0.849 1.071) 1.370 1.703 ( 0.671 0.262 0.595) 0.935 1.721 ( -0.357 -0.519 -0.588) 0.862 1.761 ( 0.958 1.285 1.563) 2.239 1.784 ( -0.998 0.113 2.455) 2.652 1.793 ( -0.574 -0.949 3.531) 3.701 1.821 ( 0.423 -2.327 1.990) 3.091 1.856 ( 0.080 4.503 -5.531) 7.133 1.878 ( -0.271 0.640 -2.001) 2.118 1.919 ( -1.463 0.039 -5.027) 5.235 1.982 ( -2.553 -4.117 -7.225) 8.699 2.104 ( -2.221 0.506 1.112) 2.534 2.115 ( -2.726 -0.305 0.769) 2.849 2.133 ( -1.753 -0.573 -0.017) 1.844 2.143 ( -2.819 -1.371 -1.006) 3.292 2.174 ( -0.514 0.054 1.022) 1.145 2.179 ( -0.115 0.256 1.182) 1.215 2.198 ( -1.900 1.226 1.280) 2.599 2.211 ( -1.482 0.085 -1.582) 2.169 2.234 ( -1.273 -0.533 -1.782) 2.254 2.241 ( -1.604 -0.778 1.111) 2.101 2.250 ( -0.739 1.632 -1.378) 2.260 2.269 ( -1.459 0.633 -0.849) 1.803 2.285 ( -0.611 0.896 0.662) 1.271 2.301 ( 0.147 1.304 0.338) 1.355 2.313 ( -0.321 -0.517 0.458) 0.762 2.336 ( -0.784 -1.218 -1.306) 1.951 2.411 ( -0.495 2.454 1.470) 2.903 2.439 ( 0.962 2.977 -1.069) 3.306 2.457 ( 1.101 -0.376 2.331) 2.605 2.472 ( 2.119 -1.015 2.846) 3.690 2.477 ( 0.785 -1.070 1.911) 2.327 2.521 ( -0.868 -1.314 0.711) 1.728 2.553 ( 0.770 -0.865 -2.054) 2.358 2.564 ( -0.039 -1.086 -1.586) 1.923 2.615 ( -1.285 0.323 1.332) 1.879 2.634 ( 0.909 -0.991 0.190) 1.358 2.642 ( -0.447 -0.020 -0.210) 0.494 2.657 ( -1.173 -0.772 -1.336) 1.938 2.693 ( -1.256 1.674 0.106) 2.095 2.701 ( -0.870 1.543 -0.620) 1.877 2.719 ( -2.539 0.153 -0.956) 2.717 2.727 ( -1.462 -0.070 -1.111) 1.838 2.787 ( -0.145 0.058 3.000) 3.004 2.799 ( 0.027 -0.618 2.160) 2.247 2.822 ( -0.751 0.077 0.179) 0.776 2.832 ( -0.965 -0.975 -0.641) 1.514 3.014 ( -2.826 2.742 1.591) 4.247 3.036 ( -3.706 2.575 0.044) 4.513 3.090 ( -3.735 -3.134 1.335) 5.055 3.114 ( -4.946 -3.475 -0.498) 6.065 3.258 ( 0.248 0.369 0.794) 0.910 3.266 ( 0.376 -0.334 0.641) 0.815 3.277 ( 0.189 0.371 -0.904) 0.995 3.285 ( 0.113 -0.325 -0.999) 1.057 3.430 ( 9.993 0.422 1.152) 10.068 3.433 ( 10.737 0.424 1.884) 10.909 3.471 ( 10.962 0.115 -1.147) 11.022 3.508 ( 9.391 -2.741 -2.934) 10.213 3.526 ( 1.161 0.446 0.123) 1.249 3.529 ( 0.719 -0.052 0.090) 0.727 3.534 ( 1.041 -0.482 -0.251) 1.175 3.546 ( 4.878 -1.504 -1.954) 5.466 3.809 ( -0.307 0.263 1.540) 1.592 3.819 ( -0.288 -0.144 1.248) 1.288 3.836 ( -0.274 -1.008 0.563) 1.186 3.852 ( -0.304 -1.708 -0.452) 1.793 4.060 ( -2.154 1.940 2.225) 3.655 4.087 ( -2.027 1.761 1.144) 2.918 4.106 ( -0.823 0.831 0.709) 1.368 4.159 ( -2.403 -1.380 -2.814) 3.949 4.196 ( -0.192 4.232 0.980) 4.348 4.256 ( -1.420 4.363 -3.440) 5.735 4.276 ( -2.065 -2.263 2.349) 3.861 4.326 ( -0.737 -2.459 -1.128) 2.804 4.394 ( -0.979 1.857 1.221) 2.428 4.419 ( -1.819 0.171 1.227) 2.200 4.463 ( -0.595 -0.003 -2.406) 2.479 4.486 ( -2.692 -0.806 -2.437) 3.719 4.551 ( -1.859 1.746 1.351) 2.886 4.565 ( -2.536 1.488 0.099) 2.942 4.599 ( -2.896 -1.379 0.966) 3.350 4.603 ( -3.442 -2.317 0.838) 4.233 4.753 ( 0.837 0.084 1.043) 1.340 4.759 ( 0.352 -0.243 0.378) 0.571 4.772 ( 0.011 -0.376 0.938) 1.011 4.786 ( -0.245 -0.647 -0.278) 0.746 4.821 ( 1.369 1.455 -0.557) 2.074 4.831 ( 1.375 1.726 -1.880) 2.899 4.843 ( 0.415 0.611 -1.373) 1.559 4.854 ( 0.172 0.626 -2.414) 2.500 4.879 ( -0.006 0.555 0.509) 0.753 4.891 ( -0.199 0.272 0.315) 0.461 4.901 ( 0.040 1.193 0.459) 1.279 4.912 ( -0.938 -0.582 0.949) 1.456 4.923 ( -1.228 -1.749 -0.109) 2.140 4.935 ( -0.345 -0.522 -1.318) 1.459 4.951 ( -0.681 -0.197 -1.063) 1.278 4.960 ( -0.274 -1.567 -1.059) 1.911 5.163 ( -0.507 0.645 2.941) 3.053 5.177 ( -0.680 -0.563 2.465) 2.618 5.221 ( -1.274 0.186 -1.434) 1.927 5.224 ( -1.319 -0.038 -1.770) 2.208 5.250 ( -0.911 1.023 -0.210) 1.386 5.258 ( -0.914 0.364 -0.693) 1.204 5.264 ( -0.741 -0.290 -0.119) 0.805 5.267 ( -0.904 -0.257 -0.256) 0.975 8.287 ( -0.367 0.692 0.231) 0.816 8.291 ( -0.151 0.583 -0.156) 0.622 8.305 ( -0.174 -0.898 0.144) 0.926 8.306 ( -0.192 -0.753 0.010) 0.777 8.355 ( -0.055 1.030 0.390) 1.103 8.363 ( 0.266 1.119 -0.301) 1.189 8.374 ( -0.201 -0.717 0.505) 0.900 8.385 ( 0.130 -0.848 -0.437) 0.963 8.979 ( -0.051 0.344 0.824) 0.894 8.986 ( 0.264 -0.271 0.487) 0.616 8.994 ( -0.114 0.221 -0.502) 0.561 8.997 ( 0.161 -0.083 -0.503) 0.535 9.070 ( -0.564 1.139 0.207) 1.288 9.071 ( -0.647 1.132 0.085) 1.306 9.094 ( -0.142 -1.023 0.228) 1.058 9.095 ( -0.004 -0.981 0.128) 0.989 9.663 ( 0.904 0.310 0.726) 1.200 9.672 ( 0.835 -0.518 0.535) 1.118 9.680 ( 0.499 0.126 -0.893) 1.030 9.684 ( 0.683 -0.198 -0.653) 0.965 9.719 ( 0.572 0.635 1.001) 1.316 9.730 ( 0.884 -0.199 1.315) 1.597 9.741 ( 0.510 1.198 -0.771) 1.513 9.775 ( 1.484 -1.711 -2.701) 3.525 10.217 ( 0.169 0.475 0.508) 0.716 10.227 ( 0.060 -0.357 0.236) 0.432 10.232 ( 0.205 0.067 -0.683) 0.716 10.236 ( 0.252 -0.314 -0.523) 0.660 10.256 ( -0.322 0.224 2.067) 2.104 10.270 ( -1.126 -1.216 3.123) 3.535 10.302 ( -0.987 1.116 -1.948) 2.452 10.322 ( -1.957 -0.497 -1.756) 2.676 ======================= Grid point 30 (15/16) ======================= q-point: ( 0.29 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 5.736 -0.014 4.931) 7.564 0.474 ( 3.256 -2.439 3.692) 5.494 0.507 ( 3.060 0.427 3.610) 4.752 0.541 ( 2.720 0.374 -3.929) 4.793 0.577 ( 1.188 -2.271 -1.422) 2.931 0.599 ( 2.021 -1.591 -1.592) 3.025 0.609 ( 2.172 -0.653 -2.328) 3.251 0.624 ( 0.726 -0.301 -0.798) 1.120 0.666 ( 0.341 1.097 0.051) 1.150 0.668 ( -0.006 0.563 -0.057) 0.566 0.691 ( -0.726 -1.044 1.241) 1.777 0.705 ( 0.129 0.152 0.414) 0.460 0.721 ( 0.691 -1.648 -0.273) 1.807 0.725 ( -0.554 -0.862 0.589) 1.182 0.740 ( -0.937 -1.045 -0.750) 1.591 0.760 ( -2.225 -1.825 -1.299) 3.157 0.794 ( -1.802 0.379 1.474) 2.359 0.796 ( 0.013 0.321 1.734) 1.763 0.803 ( -1.149 0.964 1.364) 2.028 0.817 ( -0.311 0.494 0.404) 0.710 0.820 ( -0.297 0.310 -0.568) 0.712 0.829 ( 0.230 0.218 -0.207) 0.379 0.837 ( -1.025 0.949 -0.499) 1.483 0.851 ( -1.055 0.265 -1.122) 1.562 0.860 ( 0.345 2.848 1.091) 3.069 0.872 ( -0.659 1.079 -0.018) 1.264 0.879 ( 0.125 0.455 0.722) 0.863 0.890 ( -0.539 0.788 -0.309) 1.004 0.907 ( 0.650 -0.062 0.755) 0.998 0.911 ( -0.779 -0.236 0.480) 0.945 0.914 ( -0.876 1.175 0.471) 1.540 0.921 ( 0.947 1.200 -0.276) 1.554 0.933 ( 0.029 0.244 0.199) 0.316 0.939 ( 0.133 -0.627 -0.058) 0.644 0.946 ( -0.197 -0.628 0.316) 0.730 0.959 ( -0.040 -0.747 0.190) 0.772 0.965 ( -0.352 1.313 0.629) 1.498 0.980 ( 0.689 0.853 1.337) 1.729 0.988 ( -0.000 -0.165 1.179) 1.191 1.003 ( -0.407 -0.389 0.272) 0.625 1.021 ( 1.731 0.258 -0.033) 1.750 1.028 ( 0.248 -0.006 -0.674) 0.718 1.040 ( 0.442 -0.276 0.244) 0.575 1.043 ( 0.741 -0.889 -0.676) 1.340 1.090 ( 0.133 1.906 1.063) 2.187 1.108 ( 0.305 0.480 -0.195) 0.601 1.126 ( 1.094 -0.651 0.545) 1.385 1.135 ( 1.756 1.181 1.036) 2.356 1.143 ( -0.094 0.299 -0.543) 0.627 1.170 ( 1.200 0.062 0.674) 1.378 1.179 ( 1.849 0.165 1.609) 2.457 1.191 ( 0.431 0.218 -0.923) 1.042 1.203 ( 0.456 0.088 1.465) 1.537 1.214 ( 0.196 0.834 -0.808) 1.178 1.219 ( 1.243 -1.346 1.212) 2.197 1.253 ( 0.845 -2.449 2.101) 3.336 1.258 ( 0.756 0.342 -1.422) 1.646 1.273 ( 1.221 0.504 -0.669) 1.480 1.290 ( -1.032 -0.109 1.114) 1.523 1.305 ( 0.160 -1.288 -1.625) 2.080 1.358 ( -0.305 -0.563 0.839) 1.056 1.363 ( 0.353 -1.710 0.666) 1.869 1.398 ( -1.120 0.005 -2.955) 3.160 1.413 ( -1.124 -0.627 -1.057) 1.666 1.440 ( -0.896 -0.475 0.447) 1.109 1.452 ( -0.557 0.179 0.831) 1.017 1.469 ( 0.795 -1.784 -0.519) 2.021 1.483 ( -1.218 -1.478 0.286) 1.936 1.529 ( 1.970 0.880 0.426) 2.200 1.535 ( 0.067 0.129 0.237) 0.278 1.552 ( 1.539 -0.261 -0.233) 1.578 1.556 ( 1.355 -0.493 -0.229) 1.460 1.604 ( -0.675 1.782 0.411) 1.949 1.630 ( -0.953 -0.384 0.821) 1.315 1.638 ( -0.869 0.835 0.541) 1.321 1.645 ( -0.285 0.762 -2.519) 2.647 1.675 ( -0.147 0.634 0.048) 0.653 1.686 ( -1.053 -0.480 1.657) 2.021 1.705 ( -0.252 -0.877 -0.848) 1.246 1.716 ( -0.331 -1.155 -0.448) 1.282 1.766 ( 0.085 1.403 2.561) 2.921 1.781 ( 0.726 1.454 1.041) 1.929 1.792 ( 0.602 -0.645 1.202) 1.491 1.829 ( 0.002 -1.314 -1.716) 2.161 1.845 ( -1.019 2.893 -2.221) 3.787 1.866 ( -1.044 -0.211 -0.590) 1.217 1.882 ( -1.971 -0.436 -3.613) 4.139 1.910 ( -4.008 -2.317 -2.913) 5.469 2.056 ( -1.663 1.633 0.391) 2.363 2.076 ( -1.946 0.950 -1.241) 2.495 2.090 ( -1.358 -0.717 -0.308) 1.566 2.096 ( -1.634 -0.490 -0.674) 1.834 2.157 ( -0.943 -0.115 0.420) 1.039 2.171 ( -0.603 1.680 2.284) 2.898 2.177 ( -0.282 -0.721 -0.480) 0.911 2.186 ( -0.926 -1.103 -0.112) 1.445 2.217 ( -0.354 -0.645 -1.298) 1.492 2.227 ( -0.094 -0.026 0.099) 0.139 2.235 ( -0.510 1.188 -1.678) 2.118 2.252 ( -0.540 1.338 -0.096) 1.446 2.273 ( -0.478 0.081 0.034) 0.486 2.296 ( -0.700 1.129 -0.408) 1.389 2.297 ( -1.212 -0.895 1.416) 2.068 2.327 ( -0.558 -1.289 -0.335) 1.444 2.394 ( -0.843 2.614 2.041) 3.422 2.447 ( -1.142 2.383 -0.749) 2.746 2.453 ( -1.119 -2.113 3.073) 3.893 2.478 ( 0.782 0.605 2.826) 2.995 2.500 ( -0.128 -2.397 1.079) 2.632 2.515 ( 1.119 -1.165 -0.004) 1.615 2.545 ( -0.694 1.012 -1.747) 2.135 2.566 ( -0.364 -0.751 -2.784) 2.906 2.591 ( -0.614 1.415 0.311) 1.573 2.617 ( -1.341 -1.073 0.339) 1.751 2.628 ( -0.887 0.626 -1.640) 1.967 2.645 ( -1.264 -0.406 -1.571) 2.056 2.669 ( -1.720 2.106 0.093) 2.721 2.681 ( -1.297 1.729 -0.553) 2.231 2.710 ( 0.593 -1.387 -0.458) 1.577 2.718 ( -0.537 -1.684 -0.202) 1.779 2.787 ( 0.609 0.093 0.994) 1.170 2.804 ( 0.699 -1.054 0.988) 1.605 2.812 ( 0.229 -0.382 -0.669) 0.804 2.821 ( 0.140 -1.144 -0.456) 1.240 2.952 ( -3.086 2.326 2.002) 4.352 2.967 ( -2.810 2.323 0.854) 3.744 3.011 ( -4.471 -2.066 0.815) 4.992 3.024 ( -3.520 -1.974 -0.132) 4.038 3.265 ( 0.431 0.437 0.744) 0.964 3.274 ( 0.441 -0.379 0.457) 0.740 3.282 ( 0.283 0.219 -0.787) 0.864 3.286 ( -0.004 -0.150 -0.608) 0.626 3.530 ( 0.768 0.574 0.229) 0.986 3.536 ( 0.704 0.142 -0.200) 0.745 3.539 ( 0.592 -0.030 -0.110) 0.602 3.543 ( 0.508 -0.410 -0.268) 0.706 3.667 ( 12.293 0.813 1.939) 12.472 3.679 ( 12.461 0.382 2.696) 12.755 3.724 ( 11.682 1.060 -2.086) 11.914 3.769 ( 9.451 -1.789 -3.728) 10.316 3.821 ( 2.335 0.153 0.405) 2.375 3.828 ( 2.058 1.011 0.186) 2.300 3.845 ( 1.013 -1.831 0.551) 2.164 3.862 ( 2.120 -1.855 -0.795) 2.927 4.001 ( -3.396 1.962 1.994) 4.400 4.034 ( -3.303 0.331 0.101) 3.321 4.070 ( -3.249 -0.370 -1.313) 3.524 4.094 ( -3.877 -0.953 -2.462) 4.691 4.188 ( -1.161 1.645 1.407) 2.456 4.215 ( -2.920 -0.667 2.898) 4.167 4.223 ( -2.168 2.934 -1.809) 4.071 4.273 ( -2.570 -1.269 -2.549) 3.836 4.370 ( -2.989 0.367 2.764) 4.088 4.388 ( -1.450 -0.668 2.518) 2.982 4.430 ( -3.116 0.881 -2.282) 3.962 4.441 ( -2.587 -0.478 -1.602) 3.080 4.503 ( -2.166 0.156 0.910) 2.355 4.509 ( -3.681 -0.288 1.390) 3.945 4.516 ( -3.098 1.337 0.207) 3.380 4.548 ( -3.096 -1.388 -1.064) 3.556 4.771 ( 0.838 0.132 0.538) 1.005 4.774 ( 1.196 0.025 0.471) 1.286 4.781 ( 0.745 -0.312 0.614) 1.015 4.785 ( 0.220 -0.106 0.190) 0.309 4.836 ( -0.192 1.725 0.061) 1.737 4.841 ( -0.332 0.627 -0.177) 0.731 4.850 ( 0.580 0.377 -0.358) 0.779 4.857 ( 0.447 -0.007 -0.788) 0.906 4.883 ( -0.415 -0.211 0.795) 0.921 4.890 ( 0.436 -0.880 0.599) 1.150 4.893 ( -0.852 -1.060 -0.076) 1.361 4.902 ( 0.101 -1.122 0.138) 1.135 4.918 ( 1.026 1.265 -0.001) 1.629 4.938 ( 0.559 -0.067 -1.122) 1.255 4.946 ( -0.001 0.113 -0.370) 0.387 4.957 ( -0.025 -1.165 -1.043) 1.563 5.155 ( -0.150 0.428 2.136) 2.184 5.165 ( -0.324 -0.455 1.549) 1.647 5.196 ( -1.185 0.101 -0.971) 1.535 5.200 ( -1.108 -0.174 -1.394) 1.789 5.230 ( -0.974 0.990 -0.298) 1.420 5.238 ( -1.014 0.461 -0.764) 1.351 5.246 ( -1.013 -0.339 -0.492) 1.176 5.247 ( -1.084 -0.269 -0.556) 1.248 8.281 ( -0.206 0.623 0.281) 0.714 8.287 ( -0.236 0.376 -0.288) 0.529 8.297 ( -0.510 -0.835 0.126) 0.986 8.299 ( -0.512 -0.624 -0.005) 0.807 8.357 ( 0.242 0.795 0.569) 1.008 8.369 ( 0.288 0.763 -0.491) 0.952 8.372 ( -0.033 -0.443 0.521) 0.684 8.385 ( -0.168 -0.546 -0.616) 0.840 8.982 ( 0.391 0.479 0.596) 0.858 8.994 ( 0.259 0.238 -0.379) 0.517 8.996 ( 0.533 -0.676 0.258) 0.899 9.003 ( 0.374 -0.577 -0.389) 0.790 9.057 ( -0.641 1.413 0.206) 1.565 9.058 ( -0.619 1.450 0.087) 1.579 9.084 ( -0.815 -1.044 0.284) 1.354 9.087 ( -0.850 -1.089 0.058) 1.383 9.688 ( 1.570 0.203 0.268) 1.606 9.694 ( 1.283 -0.278 0.167) 1.323 9.695 ( 1.032 0.088 -0.288) 1.075 9.702 ( 1.060 -0.391 -0.418) 1.205 9.730 ( 0.461 0.662 0.861) 1.179 9.743 ( 0.296 -0.260 1.225) 1.287 9.749 ( 0.128 1.186 -0.528) 1.304 9.783 ( -0.583 -1.643 -2.103) 2.732 10.221 ( 0.239 0.388 0.626) 0.774 10.230 ( 0.159 -0.335 0.437) 0.573 10.237 ( 0.162 -0.029 -0.336) 0.374 10.239 ( -0.150 -0.342 0.306) 0.483 10.250 ( -0.182 0.076 1.296) 1.311 10.254 ( -0.221 -0.114 0.843) 0.879 10.280 ( -1.099 0.650 -1.283) 1.810 10.289 ( -1.236 -0.200 -1.440) 1.908 ======================= Grid point 31 (16/16) ======================= q-point: ( 0.43 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 3.688 -0.347 2.122) 4.269 0.544 ( 2.978 -1.847 2.538) 4.327 0.564 ( 2.446 -2.067 1.931) 3.740 0.583 ( 0.254 -2.534 0.192) 2.554 0.607 ( 2.928 1.163 -0.810) 3.253 0.629 ( 1.211 -0.870 -0.887) 1.736 0.639 ( 1.205 -0.254 -0.748) 1.441 0.646 ( 1.518 -0.596 -1.093) 1.964 0.663 ( -0.872 -0.354 0.581) 1.106 0.668 ( -1.859 0.661 0.116) 1.976 0.675 ( -0.731 -0.781 0.723) 1.291 0.692 ( -2.627 -0.558 -0.629) 2.758 0.707 ( -0.967 0.417 0.700) 1.264 0.711 ( -0.931 0.443 0.339) 1.086 0.725 ( -0.166 -0.863 -0.953) 1.297 0.730 ( -0.863 -0.856 -0.479) 1.306 0.767 ( 0.215 0.643 1.642) 1.776 0.781 ( -0.603 0.356 0.902) 1.142 0.796 ( -0.716 1.145 -0.282) 1.380 0.801 ( 0.025 -0.765 0.747) 1.070 0.803 ( -0.410 -1.024 0.615) 1.263 0.810 ( -1.383 0.689 -0.833) 1.755 0.823 ( -0.816 -0.666 -0.883) 1.375 0.828 ( -0.842 0.003 -0.826) 1.180 0.863 ( 0.344 1.066 0.313) 1.163 0.868 ( 0.425 0.888 0.374) 1.053 0.877 ( -0.939 0.678 0.500) 1.262 0.882 ( -0.362 0.231 -0.154) 0.456 0.892 ( 0.186 0.213 -0.109) 0.303 0.897 ( -0.659 0.386 0.617) 0.982 0.909 ( 0.016 -0.161 -1.027) 1.040 0.921 ( -1.058 -0.736 -0.758) 1.495 0.938 ( 0.891 1.028 0.690) 1.525 0.952 ( 0.454 1.317 0.275) 1.420 0.955 ( 0.108 1.134 -0.136) 1.148 0.959 ( 0.516 0.554 -0.299) 0.814 0.981 ( 1.510 0.405 1.230) 1.989 0.990 ( 0.583 0.750 0.979) 1.364 0.993 ( -0.281 -0.235 1.987) 2.020 1.001 ( 0.009 -0.787 1.462) 1.660 1.032 ( 0.350 0.186 0.338) 0.521 1.044 ( -0.170 0.916 0.666) 1.145 1.055 ( 1.048 -0.858 -0.107) 1.359 1.067 ( 0.689 -0.551 -1.362) 1.623 1.086 ( 0.558 0.968 -0.210) 1.137 1.101 ( -0.521 0.160 -0.452) 0.708 1.114 ( -1.820 0.721 -0.963) 2.182 1.119 ( -1.624 -0.398 -1.002) 1.949 1.173 ( 1.363 1.138 1.748) 2.492 1.184 ( 0.377 0.548 0.864) 1.091 1.199 ( 0.348 0.226 -0.046) 0.417 1.205 ( -0.380 -0.077 0.373) 0.538 1.227 ( 2.709 0.043 1.145) 2.941 1.233 ( 0.824 -0.191 0.259) 0.885 1.242 ( -0.325 -0.817 0.536) 1.030 1.243 ( 0.449 -0.546 0.671) 0.975 1.274 ( -0.019 1.113 3.281) 3.465 1.282 ( 0.008 0.671 -0.093) 0.678 1.302 ( 1.596 0.677 0.606) 1.837 1.322 ( -0.346 -1.396 1.620) 2.167 1.345 ( -0.087 -0.428 -0.746) 0.864 1.354 ( -1.027 -0.583 -0.908) 1.490 1.367 ( -0.414 -0.755 -1.650) 1.862 1.383 ( -1.329 -1.602 -1.498) 2.565 1.444 ( 0.631 -0.442 0.731) 1.062 1.450 ( 1.189 -0.890 2.171) 2.630 1.479 ( 0.316 -0.493 2.049) 2.131 1.489 ( -0.707 -1.607 2.286) 2.882 1.525 ( -0.107 1.604 0.308) 1.637 1.551 ( 0.069 0.265 -2.896) 2.909 1.563 ( -0.297 -0.288 -0.281) 0.500 1.571 ( 0.294 -0.018 -1.515) 1.543 1.598 ( -0.097 1.261 0.670) 1.431 1.610 ( -0.972 0.241 -0.250) 1.032 1.622 ( 0.230 -0.381 1.425) 1.493 1.639 ( -0.851 -1.101 -0.780) 1.595 1.668 ( 0.005 0.743 -0.837) 1.119 1.671 ( -0.156 0.571 -0.524) 0.790 1.702 ( -0.226 -0.877 -0.531) 1.050 1.707 ( -0.231 -1.571 -1.581) 2.241 1.786 ( 1.279 1.437 0.547) 2.000 1.795 ( 0.129 0.630 0.009) 0.643 1.810 ( 1.316 -0.762 0.391) 1.570 1.819 ( -0.727 -0.023 -1.125) 1.339 1.829 ( 0.349 0.021 -1.603) 1.640 1.839 ( -1.482 0.134 -2.164) 2.626 1.851 ( -1.352 -0.557 -1.409) 2.030 1.852 ( -1.763 -0.808 -0.982) 2.174 2.048 ( 0.671 1.224 0.307) 1.429 2.055 ( -0.037 1.145 -0.185) 1.160 2.069 ( -1.068 0.304 -0.080) 1.114 2.071 ( -1.225 0.297 -0.201) 1.276 2.150 ( 0.367 0.102 0.552) 0.671 2.161 ( -0.534 0.312 0.977) 1.156 2.176 ( -0.012 -0.962 -1.422) 1.716 2.177 ( -0.044 -1.465 -0.727) 1.636 2.219 ( 0.474 0.654 -0.372) 0.889 2.229 ( 0.042 1.587 -0.189) 1.598 2.237 ( 0.197 -0.300 0.498) 0.614 2.241 ( -0.195 1.210 -0.706) 1.414 2.267 ( -0.615 -0.367 1.090) 1.304 2.273 ( -0.973 1.059 -0.028) 1.439 2.281 ( 0.111 -0.704 -0.827) 1.092 2.305 ( -1.647 -1.442 -0.887) 2.362 2.393 ( 0.888 2.286 2.439) 3.459 2.419 ( -1.254 -0.146 2.538) 2.835 2.435 ( -0.316 -0.674 -0.147) 0.758 2.459 ( -2.382 -2.603 0.552) 3.571 2.515 ( 2.086 2.231 1.009) 3.216 2.541 ( 0.624 0.306 1.409) 1.571 2.555 ( 1.336 0.970 0.235) 1.668 2.570 ( 1.061 -0.023 -1.686) 1.992 2.586 ( -1.667 -0.961 0.515) 1.991 2.597 ( 0.826 0.391 -0.885) 1.272 2.613 ( -0.642 1.358 -1.303) 1.989 2.623 ( -1.350 1.968 -1.990) 3.107 2.635 ( -0.604 -0.626 -0.121) 0.879 2.649 ( -1.076 0.216 -1.001) 1.485 2.676 ( -2.701 -1.573 -0.680) 3.199 2.685 ( -2.539 -2.216 -2.049) 3.944 2.812 ( 1.491 0.252 0.514) 1.597 2.825 ( 0.821 -0.308 -0.480) 0.999 2.831 ( 0.767 -0.932 -0.204) 1.224 2.833 ( 0.559 -0.877 -0.724) 1.267 2.923 ( 0.628 0.890 1.942) 2.226 2.932 ( -0.665 1.195 1.192) 1.815 2.945 ( -2.089 -0.524 1.720) 2.756 2.964 ( -2.762 -1.112 0.092) 2.979 3.275 ( 0.543 0.387 0.543) 0.859 3.283 ( 0.351 -0.300 0.069) 0.467 3.283 ( -0.304 0.123 -0.012) 0.329 3.286 ( 0.037 -0.078 -0.427) 0.436 3.541 ( 0.431 0.481 0.165) 0.667 3.545 ( 0.106 0.273 0.078) 0.303 3.547 ( 0.290 0.169 -0.292) 0.446 3.549 ( 0.108 -0.054 -0.222) 0.253 3.845 ( 3.623 0.663 0.588) 3.729 3.855 ( 3.833 0.310 0.014) 3.845 3.862 ( 3.784 0.138 0.472) 3.816 3.866 ( 2.905 -0.462 0.077) 2.943 3.888 ( 3.327 -0.100 0.996) 3.474 3.889 ( 2.662 -0.003 1.113) 2.885 3.906 ( 0.194 1.263 -0.443) 1.352 3.934 ( -1.083 -0.304 -1.812) 2.133 3.978 ( 2.725 -0.417 1.979) 3.394 3.992 ( 2.580 -1.269 0.506) 2.920 4.029 ( 1.423 0.121 -2.693) 3.048 4.034 ( 0.332 -0.270 -2.829) 2.861 4.149 ( -1.833 1.282 1.538) 2.715 4.158 ( -0.766 0.664 0.520) 1.139 4.209 ( -2.681 -0.731 -1.817) 3.320 4.222 ( -4.341 -1.857 -2.842) 5.511 4.307 ( -0.849 2.551 2.157) 3.447 4.326 ( -1.955 1.694 0.828) 2.716 4.361 ( -3.747 -2.251 1.733) 4.703 4.364 ( -4.666 -1.600 1.281) 5.096 4.462 ( -0.432 1.396 1.151) 1.860 4.473 ( -1.388 1.506 0.268) 2.065 4.488 ( -0.188 -0.850 -1.181) 1.468 4.498 ( -1.512 -0.822 -1.651) 2.385 4.787 ( 0.689 0.277 0.688) 1.012 4.792 ( 0.291 0.321 0.570) 0.716 4.795 ( 0.667 0.120 0.053) 0.679 4.796 ( 0.573 -0.276 0.264) 0.688 4.834 ( 0.095 0.480 0.481) 0.686 4.839 ( -0.189 -0.324 0.580) 0.690 4.847 ( -0.044 -1.075 -0.262) 1.107 4.856 ( -0.584 -1.511 -0.586) 1.722 4.884 ( 0.467 0.631 0.894) 1.190 4.893 ( -0.110 0.180 0.751) 0.780 4.893 ( 0.417 0.007 0.810) 0.911 4.902 ( -0.238 -0.578 0.531) 0.820 4.936 ( 0.665 0.943 -0.367) 1.211 4.945 ( -0.242 0.675 -0.461) 0.853 4.951 ( 0.599 -0.183 -1.371) 1.507 4.957 ( -0.047 -0.483 -1.252) 1.342 5.159 ( 0.596 0.369 1.157) 1.353 5.167 ( 0.446 -0.229 0.656) 0.825 5.176 ( -0.963 0.312 -0.065) 1.015 5.180 ( -0.873 -0.089 -0.321) 0.935 5.219 ( -0.046 0.344 -0.765) 0.840 5.224 ( -0.315 0.115 -0.919) 0.979 5.227 ( -0.797 -0.164 -0.805) 1.145 5.228 ( -0.683 -0.332 -0.802) 1.104 8.281 ( 0.192 0.230 0.180) 0.349 8.284 ( -0.020 0.063 -0.135) 0.151 8.288 ( -0.384 -0.394 0.056) 0.553 8.288 ( -0.516 -0.268 0.034) 0.582 8.365 ( 0.591 0.398 0.331) 0.785 8.372 ( 0.092 -0.163 0.208) 0.279 8.373 ( 0.001 0.286 -0.344) 0.447 8.377 ( -0.597 -0.078 -0.272) 0.661 8.994 ( 0.740 0.457 0.371) 0.946 9.001 ( 0.428 0.245 -0.250) 0.553 9.005 ( 0.135 -0.504 0.093) 0.530 9.006 ( -0.276 -0.239 0.004) 0.365 9.050 ( 0.192 0.704 0.136) 0.742 9.052 ( 0.186 0.567 -0.000) 0.597 9.065 ( -1.018 -0.613 0.102) 1.193 9.065 ( -1.104 -0.594 0.089) 1.256 9.714 ( 0.878 0.225 0.163) 0.921 9.718 ( 0.953 0.020 0.083) 0.957 9.718 ( 1.054 -0.080 0.060) 1.058 9.722 ( 0.803 -0.360 -0.070) 0.883 9.736 ( 0.503 0.255 0.250) 0.617 9.742 ( -0.289 -0.131 0.575) 0.657 9.745 ( -0.472 0.604 -0.303) 0.825 9.761 ( -1.472 -0.737 -0.946) 1.899 10.226 ( 0.270 0.287 0.809) 0.899 10.232 ( -0.318 0.093 1.075) 1.125 10.233 ( 0.152 -0.345 0.572) 0.685 10.237 ( -0.159 -0.364 0.533) 0.665 10.252 ( 0.350 0.438 -0.191) 0.592 10.259 ( 0.340 -0.061 -0.814) 0.884 10.263 ( -0.538 0.349 -0.861) 1.073 10.271 ( -0.712 -0.305 -1.208) 1.435 =================== 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 3/13608 10.0 3.585 3.457 3.867 0.000 0.000 0.000 3/13608 20.0 0.955 0.908 1.021 0.000 0.000 0.000 3/13608 30.0 0.534 0.497 0.565 0.000 0.000 0.000 3/13608 40.0 0.378 0.342 0.391 0.000 0.000 0.000 3/13608 50.0 0.298 0.262 0.301 0.000 0.000 0.000 3/13608 60.0 0.248 0.214 0.245 0.000 0.000 0.000 3/13608 70.0 0.213 0.181 0.207 0.000 0.000 0.000 3/13608 80.0 0.188 0.157 0.180 0.000 0.000 0.000 3/13608 90.0 0.168 0.139 0.159 0.000 0.000 0.000 3/13608 100.0 0.152 0.125 0.143 0.000 0.000 0.000 3/13608 110.0 0.138 0.113 0.130 0.000 0.000 0.000 3/13608 120.0 0.127 0.104 0.119 0.000 0.000 0.000 3/13608 130.0 0.118 0.096 0.110 0.000 0.000 0.000 3/13608 140.0 0.110 0.089 0.102 0.000 0.000 0.000 3/13608 150.0 0.103 0.083 0.095 0.000 0.000 0.000 3/13608 160.0 0.097 0.078 0.089 0.000 0.000 0.000 3/13608 170.0 0.091 0.073 0.084 0.000 0.000 0.000 3/13608 180.0 0.086 0.069 0.080 0.000 0.000 0.000 3/13608 190.0 0.082 0.065 0.075 0.000 0.000 0.000 3/13608 200.0 0.078 0.062 0.072 0.000 0.000 0.000 3/13608 210.0 0.074 0.059 0.068 0.000 0.000 0.000 3/13608 220.0 0.071 0.057 0.065 0.000 0.000 0.000 3/13608 230.0 0.068 0.054 0.063 0.000 0.000 0.000 3/13608 240.0 0.065 0.052 0.060 0.000 0.000 0.000 3/13608 250.0 0.063 0.050 0.058 0.000 0.000 0.000 3/13608 260.0 0.061 0.048 0.055 0.000 0.000 0.000 3/13608 270.0 0.058 0.046 0.053 0.000 0.000 0.000 3/13608 280.0 0.056 0.045 0.052 0.000 0.000 0.000 3/13608 290.0 0.054 0.043 0.050 0.000 0.000 0.000 3/13608 300.0 0.053 0.042 0.048 0.000 0.000 0.000 3/13608 310.0 0.051 0.040 0.047 0.000 0.000 0.000 3/13608 320.0 0.049 0.039 0.045 0.000 0.000 0.000 3/13608 330.0 0.048 0.038 0.044 0.000 0.000 0.000 3/13608 340.0 0.047 0.037 0.043 0.000 0.000 0.000 3/13608 350.0 0.045 0.036 0.041 0.000 0.000 0.000 3/13608 360.0 0.044 0.035 0.040 0.000 0.000 0.000 3/13608 370.0 0.043 0.034 0.039 0.000 0.000 0.000 3/13608 380.0 0.042 0.033 0.038 0.000 0.000 0.000 3/13608 390.0 0.041 0.032 0.037 0.000 0.000 0.000 3/13608 400.0 0.040 0.031 0.036 0.000 0.000 0.000 3/13608 410.0 0.039 0.031 0.035 0.000 0.000 0.000 3/13608 420.0 0.038 0.030 0.035 0.000 0.000 0.000 3/13608 430.0 0.037 0.029 0.034 0.000 0.000 0.000 3/13608 440.0 0.036 0.029 0.033 0.000 0.000 0.000 3/13608 450.0 0.035 0.028 0.032 0.000 0.000 0.000 3/13608 460.0 0.035 0.027 0.032 0.000 0.000 0.000 3/13608 470.0 0.034 0.027 0.031 0.000 0.000 0.000 3/13608 480.0 0.033 0.026 0.030 0.000 0.000 0.000 3/13608 490.0 0.033 0.026 0.030 0.000 0.000 0.000 3/13608 500.0 0.032 0.025 0.029 0.000 0.000 0.000 3/13608 510.0 0.031 0.025 0.029 0.000 0.000 0.000 3/13608 520.0 0.031 0.024 0.028 0.000 0.000 0.000 3/13608 530.0 0.030 0.024 0.028 0.000 0.000 0.000 3/13608 540.0 0.030 0.023 0.027 0.000 0.000 0.000 3/13608 550.0 0.029 0.023 0.027 0.000 0.000 0.000 3/13608 560.0 0.029 0.022 0.026 0.000 0.000 0.000 3/13608 570.0 0.028 0.022 0.026 0.000 0.000 0.000 3/13608 580.0 0.028 0.022 0.025 0.000 0.000 0.000 3/13608 590.0 0.027 0.021 0.025 0.000 0.000 0.000 3/13608 600.0 0.027 0.021 0.024 0.000 0.000 0.000 3/13608 610.0 0.026 0.021 0.024 0.000 0.000 0.000 3/13608 620.0 0.026 0.020 0.024 0.000 0.000 0.000 3/13608 630.0 0.025 0.020 0.023 0.000 0.000 0.000 3/13608 640.0 0.025 0.020 0.023 0.000 0.000 0.000 3/13608 650.0 0.025 0.019 0.023 0.000 0.000 0.000 3/13608 660.0 0.024 0.019 0.022 0.000 0.000 0.000 3/13608 670.0 0.024 0.019 0.022 0.000 0.000 0.000 3/13608 680.0 0.024 0.019 0.022 0.000 0.000 0.000 3/13608 690.0 0.023 0.018 0.021 0.000 0.000 0.000 3/13608 700.0 0.023 0.018 0.021 0.000 0.000 0.000 3/13608 710.0 0.023 0.018 0.021 0.000 0.000 0.000 3/13608 720.0 0.022 0.018 0.020 0.000 0.000 0.000 3/13608 730.0 0.022 0.017 0.020 0.000 0.000 0.000 3/13608 740.0 0.022 0.017 0.020 0.000 0.000 0.000 3/13608 750.0 0.021 0.017 0.020 0.000 0.000 0.000 3/13608 760.0 0.021 0.017 0.019 0.000 0.000 0.000 3/13608 770.0 0.021 0.016 0.019 0.000 0.000 0.000 3/13608 780.0 0.021 0.016 0.019 0.000 0.000 0.000 3/13608 790.0 0.020 0.016 0.019 0.000 0.000 0.000 3/13608 800.0 0.020 0.016 0.018 0.000 0.000 0.000 3/13608 810.0 0.020 0.016 0.018 0.000 0.000 0.000 3/13608 820.0 0.020 0.015 0.018 0.000 0.000 0.000 3/13608 830.0 0.019 0.015 0.018 0.000 0.000 0.000 3/13608 840.0 0.019 0.015 0.018 0.000 0.000 0.000 3/13608 850.0 0.019 0.015 0.017 0.000 0.000 0.000 3/13608 860.0 0.019 0.015 0.017 0.000 0.000 0.000 3/13608 870.0 0.018 0.015 0.017 0.000 0.000 0.000 3/13608 880.0 0.018 0.014 0.017 0.000 0.000 0.000 3/13608 890.0 0.018 0.014 0.017 0.000 0.000 0.000 3/13608 900.0 0.018 0.014 0.016 0.000 0.000 0.000 3/13608 910.0 0.018 0.014 0.016 0.000 0.000 0.000 3/13608 920.0 0.017 0.014 0.016 0.000 0.000 0.000 3/13608 930.0 0.017 0.014 0.016 0.000 0.000 0.000 3/13608 940.0 0.017 0.013 0.016 0.000 0.000 0.000 3/13608 950.0 0.017 0.013 0.016 0.000 0.000 0.000 3/13608 960.0 0.017 0.013 0.015 0.000 0.000 0.000 3/13608 970.0 0.017 0.013 0.015 0.000 0.000 0.000 3/13608 980.0 0.016 0.013 0.015 0.000 0.000 0.000 3/13608 990.0 0.016 0.013 0.015 0.000 0.000 0.000 3/13608 1000.0 0.016 0.013 0.015 0.000 0.000 0.000 3/13608 Thermal conductivity related properties were written into "kappa-m733.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:21:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|