----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 14:07:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pccn (56) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.537327200000002 0.000000000000000 0.000000000000000 b 0.000000000000000 15.969609420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.643185870000001 Atomic positions (fractional): *1 Zn 0.23678015027812 0.97599979669740 0.39860696246117 65.380 *2 Zn 0.99248282582436 0.39205564507688 0.34042923634285 65.380 3 Zn 0.49248282582436 0.89205564507688 0.65957076365715 65.380 4 Zn 0.00751717417564 0.60794435492312 0.65957076365715 65.380 5 Zn 0.76321984972188 0.02400020330259 0.60139303753883 65.380 6 Zn 0.26321984972188 0.52400020330260 0.39860696246117 65.380 7 Zn 0.50751717417564 0.39205564507688 0.84042923634285 65.380 8 Zn 0.73678015027812 0.47599979669740 0.60139303753883 65.380 9 Zn 0.99248282582436 0.10794435492312 0.84042923634285 65.380 10 Zn 0.00751717417564 0.89205564507688 0.15957076365715 65.380 11 Zn 0.50751717417564 0.10794435492312 0.34042923634285 65.380 12 Zn 0.76321984972188 0.47599979669740 0.10139303753883 65.380 13 Zn 0.23678015027812 0.52400020330260 0.89860696246117 65.380 14 Zn 0.49248282582436 0.60794435492312 0.15957076365715 65.380 15 Zn 0.73678015027812 0.02400020330259 0.10139303753883 65.380 16 Zn 0.26321984972188 0.97599979669740 0.89860696246117 65.380 *17 Te 0.97235634414534 0.40442591401943 0.79143777746410 127.600 18 Te 0.52764365585466 0.40442591401943 0.29143777746410 127.600 19 Te 0.47235634414534 0.59557408598057 0.70856222253590 127.600 20 Te 0.47235634414534 0.90442591401943 0.20856222253590 127.600 21 Te 0.97235634414534 0.09557408598057 0.29143777746410 127.600 22 Te 0.52764365585466 0.09557408598057 0.79143777746410 127.600 23 Te 0.02764365585466 0.59557408598057 0.20856222253590 127.600 24 Te 0.02764365585466 0.90442591401943 0.70856222253590 127.600 *25 Br 0.41733583001605 0.71360571933636 0.34810322497949 79.904 *26 Br 0.29199074390103 0.37266802872679 0.94089537958009 79.904 27 Br 0.58266416998395 0.21360571933636 0.15189677502051 79.904 28 Br 0.70800925609897 0.87266802872678 0.55910462041991 79.904 29 Br 0.91733583001605 0.28639428066364 0.15189677502051 79.904 30 Br 0.29199074390103 0.12733197127321 0.44089537958009 79.904 31 Br 0.70800925609897 0.62733197127322 0.05910462041991 79.904 32 Br 0.58266416998395 0.28639428066364 0.65189677502051 79.904 33 Br 0.20800925609897 0.12733197127321 0.94089537958009 79.904 34 Br 0.91733583001605 0.21360571933636 0.65189677502051 79.904 35 Br 0.08266416998395 0.78639428066364 0.34810322497949 79.904 36 Br 0.41733583001605 0.78639428066364 0.84810322497949 79.904 37 Br 0.20800925609897 0.37266802872679 0.44089537958009 79.904 38 Br 0.08266416998395 0.71360571933636 0.84810322497949 79.904 39 Br 0.79199074390103 0.87266802872678 0.05910462041991 79.904 40 Br 0.79199074390103 0.62733197127322 0.55910462041991 79.904 *41 O 0.81016263187107 0.44516992319507 0.85568620439046 15.999 42 O 0.68983736812893 0.44516992319507 0.35568620439046 15.999 43 O 0.18983736812892 0.94516992319507 0.64431379560954 15.999 *44 O 0.55779866987410 0.48877793307958 0.69284172472404 15.999 45 O 0.94220133012590 0.48877793307958 0.19284172472404 15.999 *46 O 0.08965357123856 0.57952441058688 0.43975105525370 15.999 47 O 0.55779866987410 0.01122206692042 0.19284172472404 15.999 48 O 0.81016263187107 0.05483007680493 0.35568620439046 15.999 49 O 0.91034642876144 0.42047558941312 0.56024894474630 15.999 50 O 0.18983736812892 0.55483007680493 0.14431379560954 15.999 51 O 0.94220133012590 0.01122206692042 0.69284172472404 15.999 52 O 0.31016263187108 0.55483007680493 0.64431379560954 15.999 53 O 0.05779866987410 0.98877793307958 0.30715827527596 15.999 54 O 0.41034642876144 0.57952441058688 0.93975105525370 15.999 55 O 0.58965357123856 0.07952441058688 0.56024894474630 15.999 56 O 0.91034642876144 0.07952441058688 0.06024894474630 15.999 57 O 0.05779866987410 0.51122206692042 0.80715827527596 15.999 58 O 0.44220133012590 0.51122206692042 0.30715827527596 15.999 59 O 0.58965357123856 0.42047558941312 0.06024894474630 15.999 60 O 0.31016263187108 0.94516992319507 0.14431379560954 15.999 61 O 0.68983736812893 0.05483007680493 0.85568620439046 15.999 62 O 0.44220133012590 0.98877793307958 0.80715827527596 15.999 63 O 0.41034642876144 0.92047558941312 0.43975105525370 15.999 64 O 0.08965357123856 0.92047558941312 0.93975105525370 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.537327200000002 0.000000000000000 0.000000000000000 b 0.000000000000000 15.969609420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.643185870000001 Atomic positions (fractional): *1 Zn 0.23678015027812 0.97599979669740 0.39860696246117 65.380 > 1 *2 Zn 0.99248282582436 0.39205564507688 0.34042923634285 65.380 > 2 3 Zn 0.49248282582436 0.89205564507688 0.65957076365715 65.380 > 3 4 Zn 0.00751717417564 0.60794435492312 0.65957076365715 65.380 > 4 5 Zn 0.76321984972188 0.02400020330259 0.60139303753883 65.380 > 5 6 Zn 0.26321984972188 0.52400020330260 0.39860696246117 65.380 > 6 7 Zn 0.50751717417564 0.39205564507688 0.84042923634285 65.380 > 7 8 Zn 0.73678015027812 0.47599979669740 0.60139303753883 65.380 > 8 9 Zn 0.99248282582436 0.10794435492312 0.84042923634285 65.380 > 9 10 Zn 0.00751717417564 0.89205564507688 0.15957076365715 65.380 > 10 11 Zn 0.50751717417564 0.10794435492312 0.34042923634285 65.380 > 11 12 Zn 0.76321984972188 0.47599979669740 0.10139303753883 65.380 > 12 13 Zn 0.23678015027812 0.52400020330260 0.89860696246117 65.380 > 13 14 Zn 0.49248282582436 0.60794435492312 0.15957076365715 65.380 > 14 15 Zn 0.73678015027812 0.02400020330259 0.10139303753883 65.380 > 15 16 Zn 0.26321984972188 0.97599979669740 0.89860696246117 65.380 > 16 *17 Te 0.97235634414534 0.40442591401943 0.79143777746410 127.600 > 17 18 Te 0.52764365585466 0.40442591401943 0.29143777746410 127.600 > 18 19 Te 0.47235634414534 0.59557408598057 0.70856222253590 127.600 > 19 20 Te 0.47235634414534 0.90442591401943 0.20856222253590 127.600 > 20 21 Te 0.97235634414534 0.09557408598057 0.29143777746410 127.600 > 21 22 Te 0.52764365585466 0.09557408598057 0.79143777746410 127.600 > 22 23 Te 0.02764365585466 0.59557408598057 0.20856222253590 127.600 > 23 24 Te 0.02764365585466 0.90442591401943 0.70856222253590 127.600 > 24 *25 Br 0.41733583001605 0.71360571933636 0.34810322497949 79.904 > 25 *26 Br 0.29199074390103 0.37266802872679 0.94089537958009 79.904 > 26 27 Br 0.58266416998395 0.21360571933636 0.15189677502051 79.904 > 27 28 Br 0.70800925609897 0.87266802872678 0.55910462041991 79.904 > 28 29 Br 0.91733583001605 0.28639428066364 0.15189677502051 79.904 > 29 30 Br 0.29199074390103 0.12733197127321 0.44089537958009 79.904 > 30 31 Br 0.70800925609897 0.62733197127322 0.05910462041991 79.904 > 31 32 Br 0.58266416998395 0.28639428066364 0.65189677502051 79.904 > 32 33 Br 0.20800925609897 0.12733197127321 0.94089537958009 79.904 > 33 34 Br 0.91733583001605 0.21360571933636 0.65189677502051 79.904 > 34 35 Br 0.08266416998395 0.78639428066364 0.34810322497949 79.904 > 35 36 Br 0.41733583001605 0.78639428066364 0.84810322497949 79.904 > 36 37 Br 0.20800925609897 0.37266802872679 0.44089537958009 79.904 > 37 38 Br 0.08266416998395 0.71360571933636 0.84810322497949 79.904 > 38 39 Br 0.79199074390103 0.87266802872678 0.05910462041991 79.904 > 39 40 Br 0.79199074390103 0.62733197127322 0.55910462041991 79.904 > 40 *41 O 0.81016263187107 0.44516992319507 0.85568620439046 15.999 > 41 42 O 0.68983736812893 0.44516992319507 0.35568620439046 15.999 > 42 43 O 0.18983736812892 0.94516992319507 0.64431379560954 15.999 > 43 *44 O 0.55779866987410 0.48877793307958 0.69284172472404 15.999 > 44 45 O 0.94220133012590 0.48877793307958 0.19284172472404 15.999 > 45 *46 O 0.08965357123856 0.57952441058688 0.43975105525370 15.999 > 46 47 O 0.55779866987410 0.01122206692042 0.19284172472404 15.999 > 47 48 O 0.81016263187107 0.05483007680493 0.35568620439046 15.999 > 48 49 O 0.91034642876144 0.42047558941312 0.56024894474630 15.999 > 49 50 O 0.18983736812892 0.55483007680493 0.14431379560954 15.999 > 50 51 O 0.94220133012590 0.01122206692042 0.69284172472404 15.999 > 51 52 O 0.31016263187108 0.55483007680493 0.64431379560954 15.999 > 52 53 O 0.05779866987410 0.98877793307958 0.30715827527596 15.999 > 53 54 O 0.41034642876144 0.57952441058688 0.93975105525370 15.999 > 54 55 O 0.58965357123856 0.07952441058688 0.56024894474630 15.999 > 55 56 O 0.91034642876144 0.07952441058688 0.06024894474630 15.999 > 56 57 O 0.05779866987410 0.51122206692042 0.80715827527596 15.999 > 57 58 O 0.44220133012590 0.51122206692042 0.30715827527596 15.999 > 58 59 O 0.58965357123856 0.42047558941312 0.06024894474630 15.999 > 59 60 O 0.31016263187108 0.94516992319507 0.14431379560954 15.999 > 60 61 O 0.68983736812893 0.05483007680493 0.85568620439046 15.999 > 61 62 O 0.44220133012590 0.98877793307958 0.80715827527596 15.999 > 62 63 O 0.41034642876144 0.92047558941312 0.43975105525370 15.999 > 63 64 O 0.08965357123856 0.92047558941312 0.93975105525370 15.999 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.537327200000002 0.000000000000000 0.000000000000000 b 0.000000000000000 15.969609420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.286371740000002 Atomic positions (fractional): *1 Zn 0.23678015027812 0.97599979669740 0.19930348123059 65.380 > 1 2 Zn 0.23678015027812 0.97599979669740 0.69930348123058 65.380 > 1 *3 Zn 0.99248282582436 0.39205564507688 0.17021461817142 65.380 > 2 4 Zn 0.99248282582436 0.39205564507688 0.67021461817142 65.380 > 2 5 Zn 0.49248282582436 0.89205564507688 0.32978538182858 65.380 > 3 6 Zn 0.49248282582436 0.89205564507688 0.82978538182858 65.380 > 3 7 Zn 0.00751717417564 0.60794435492312 0.32978538182858 65.380 > 4 8 Zn 0.00751717417564 0.60794435492312 0.82978538182858 65.380 > 4 9 Zn 0.76321984972188 0.02400020330259 0.30069651876941 65.380 > 5 10 Zn 0.76321984972188 0.02400020330259 0.80069651876942 65.380 > 5 11 Zn 0.26321984972188 0.52400020330260 0.19930348123059 65.380 > 6 12 Zn 0.26321984972188 0.52400020330260 0.69930348123058 65.380 > 6 13 Zn 0.50751717417564 0.39205564507688 0.42021461817142 65.380 > 7 14 Zn 0.50751717417564 0.39205564507688 0.92021461817142 65.380 > 7 15 Zn 0.73678015027812 0.47599979669740 0.30069651876941 65.380 > 8 16 Zn 0.73678015027812 0.47599979669740 0.80069651876942 65.380 > 8 17 Zn 0.99248282582436 0.10794435492312 0.42021461817142 65.380 > 9 18 Zn 0.99248282582436 0.10794435492312 0.92021461817142 65.380 > 9 19 Zn 0.00751717417564 0.89205564507688 0.07978538182858 65.380 > 10 20 Zn 0.00751717417564 0.89205564507688 0.57978538182858 65.380 > 10 21 Zn 0.50751717417564 0.10794435492312 0.17021461817142 65.380 > 11 22 Zn 0.50751717417564 0.10794435492312 0.67021461817142 65.380 > 11 23 Zn 0.76321984972188 0.47599979669740 0.05069651876941 65.380 > 12 24 Zn 0.76321984972188 0.47599979669740 0.55069651876942 65.380 > 12 25 Zn 0.23678015027812 0.52400020330260 0.44930348123059 65.380 > 13 26 Zn 0.23678015027812 0.52400020330260 0.94930348123058 65.380 > 13 27 Zn 0.49248282582436 0.60794435492312 0.07978538182858 65.380 > 14 28 Zn 0.49248282582436 0.60794435492312 0.57978538182858 65.380 > 14 29 Zn 0.73678015027812 0.02400020330259 0.05069651876941 65.380 > 15 30 Zn 0.73678015027812 0.02400020330259 0.55069651876942 65.380 > 15 31 Zn 0.26321984972188 0.97599979669740 0.44930348123059 65.380 > 16 32 Zn 0.26321984972188 0.97599979669740 0.94930348123058 65.380 > 16 *33 Te 0.97235634414534 0.40442591401943 0.39571888873205 127.600 > 17 34 Te 0.97235634414534 0.40442591401943 0.89571888873205 127.600 > 17 35 Te 0.52764365585466 0.40442591401943 0.14571888873205 127.600 > 18 36 Te 0.52764365585466 0.40442591401943 0.64571888873205 127.600 > 18 37 Te 0.47235634414534 0.59557408598057 0.35428111126795 127.600 > 19 38 Te 0.47235634414534 0.59557408598057 0.85428111126795 127.600 > 19 39 Te 0.47235634414534 0.90442591401943 0.10428111126795 127.600 > 20 40 Te 0.47235634414534 0.90442591401943 0.60428111126795 127.600 > 20 41 Te 0.97235634414534 0.09557408598057 0.14571888873205 127.600 > 21 42 Te 0.97235634414534 0.09557408598057 0.64571888873205 127.600 > 21 43 Te 0.52764365585466 0.09557408598057 0.39571888873205 127.600 > 22 44 Te 0.52764365585466 0.09557408598057 0.89571888873205 127.600 > 22 45 Te 0.02764365585466 0.59557408598057 0.10428111126795 127.600 > 23 46 Te 0.02764365585466 0.59557408598057 0.60428111126795 127.600 > 23 47 Te 0.02764365585466 0.90442591401943 0.35428111126795 127.600 > 24 48 Te 0.02764365585466 0.90442591401943 0.85428111126795 127.600 > 24 *49 Br 0.41733583001605 0.71360571933636 0.17405161248974 79.904 > 25 50 Br 0.41733583001605 0.71360571933636 0.67405161248974 79.904 > 25 *51 Br 0.29199074390103 0.37266802872679 0.47044768979004 79.904 > 26 52 Br 0.29199074390103 0.37266802872679 0.97044768979004 79.904 > 26 53 Br 0.58266416998395 0.21360571933636 0.07594838751026 79.904 > 27 54 Br 0.58266416998395 0.21360571933636 0.57594838751026 79.904 > 27 55 Br 0.70800925609897 0.87266802872678 0.27955231020996 79.904 > 28 56 Br 0.70800925609897 0.87266802872678 0.77955231020996 79.904 > 28 57 Br 0.91733583001605 0.28639428066364 0.07594838751026 79.904 > 29 58 Br 0.91733583001605 0.28639428066364 0.57594838751026 79.904 > 29 59 Br 0.29199074390103 0.12733197127321 0.22044768979004 79.904 > 30 60 Br 0.29199074390103 0.12733197127321 0.72044768979004 79.904 > 30 61 Br 0.70800925609897 0.62733197127322 0.02955231020996 79.904 > 31 62 Br 0.70800925609897 0.62733197127322 0.52955231020996 79.904 > 31 63 Br 0.58266416998395 0.28639428066364 0.32594838751026 79.904 > 32 64 Br 0.58266416998395 0.28639428066364 0.82594838751026 79.904 > 32 65 Br 0.20800925609897 0.12733197127321 0.47044768979004 79.904 > 33 66 Br 0.20800925609897 0.12733197127321 0.97044768979004 79.904 > 33 67 Br 0.91733583001605 0.21360571933636 0.32594838751026 79.904 > 34 68 Br 0.91733583001605 0.21360571933636 0.82594838751026 79.904 > 34 69 Br 0.08266416998395 0.78639428066364 0.17405161248974 79.904 > 35 70 Br 0.08266416998395 0.78639428066364 0.67405161248974 79.904 > 35 71 Br 0.41733583001605 0.78639428066364 0.42405161248974 79.904 > 36 72 Br 0.41733583001605 0.78639428066364 0.92405161248974 79.904 > 36 73 Br 0.20800925609897 0.37266802872679 0.22044768979004 79.904 > 37 74 Br 0.20800925609897 0.37266802872679 0.72044768979004 79.904 > 37 75 Br 0.08266416998395 0.71360571933636 0.42405161248974 79.904 > 38 76 Br 0.08266416998395 0.71360571933636 0.92405161248974 79.904 > 38 77 Br 0.79199074390103 0.87266802872678 0.02955231020996 79.904 > 39 78 Br 0.79199074390103 0.87266802872678 0.52955231020996 79.904 > 39 79 Br 0.79199074390103 0.62733197127322 0.27955231020996 79.904 > 40 80 Br 0.79199074390103 0.62733197127322 0.77955231020996 79.904 > 40 *81 O 0.81016263187107 0.44516992319507 0.42784310219523 15.999 > 41 82 O 0.81016263187107 0.44516992319507 0.92784310219523 15.999 > 41 83 O 0.68983736812893 0.44516992319507 0.17784310219523 15.999 > 42 84 O 0.68983736812893 0.44516992319507 0.67784310219523 15.999 > 42 85 O 0.18983736812892 0.94516992319507 0.32215689780477 15.999 > 43 86 O 0.18983736812892 0.94516992319507 0.82215689780477 15.999 > 43 *87 O 0.55779866987410 0.48877793307958 0.34642086236202 15.999 > 44 88 O 0.55779866987410 0.48877793307958 0.84642086236202 15.999 > 44 89 O 0.94220133012590 0.48877793307958 0.09642086236202 15.999 > 45 90 O 0.94220133012590 0.48877793307958 0.59642086236202 15.999 > 45 *91 O 0.08965357123856 0.57952441058688 0.21987552762685 15.999 > 46 92 O 0.08965357123856 0.57952441058688 0.71987552762685 15.999 > 46 93 O 0.55779866987410 0.01122206692042 0.09642086236202 15.999 > 47 94 O 0.55779866987410 0.01122206692042 0.59642086236202 15.999 > 47 95 O 0.81016263187107 0.05483007680493 0.17784310219523 15.999 > 48 96 O 0.81016263187107 0.05483007680493 0.67784310219523 15.999 > 48 97 O 0.91034642876144 0.42047558941312 0.28012447237315 15.999 > 49 98 O 0.91034642876144 0.42047558941312 0.78012447237315 15.999 > 49 99 O 0.18983736812892 0.55483007680493 0.07215689780477 15.999 > 50 100 O 0.18983736812892 0.55483007680493 0.57215689780477 15.999 > 50 101 O 0.94220133012590 0.01122206692042 0.34642086236202 15.999 > 51 102 O 0.94220133012590 0.01122206692042 0.84642086236202 15.999 > 51 103 O 0.31016263187108 0.55483007680493 0.32215689780477 15.999 > 52 104 O 0.31016263187108 0.55483007680493 0.82215689780477 15.999 > 52 105 O 0.05779866987410 0.98877793307958 0.15357913763798 15.999 > 53 106 O 0.05779866987410 0.98877793307958 0.65357913763798 15.999 > 53 107 O 0.41034642876144 0.57952441058688 0.46987552762685 15.999 > 54 108 O 0.41034642876144 0.57952441058688 0.96987552762685 15.999 > 54 109 O 0.58965357123856 0.07952441058688 0.28012447237315 15.999 > 55 110 O 0.58965357123856 0.07952441058688 0.78012447237315 15.999 > 55 111 O 0.91034642876144 0.07952441058688 0.03012447237315 15.999 > 56 112 O 0.91034642876144 0.07952441058688 0.53012447237315 15.999 > 56 113 O 0.05779866987410 0.51122206692042 0.40357913763798 15.999 > 57 114 O 0.05779866987410 0.51122206692042 0.90357913763798 15.999 > 57 115 O 0.44220133012590 0.51122206692042 0.15357913763798 15.999 > 58 116 O 0.44220133012590 0.51122206692042 0.65357913763798 15.999 > 58 117 O 0.58965357123856 0.42047558941312 0.03012447237315 15.999 > 59 118 O 0.58965357123856 0.42047558941312 0.53012447237315 15.999 > 59 119 O 0.31016263187108 0.94516992319507 0.07215689780477 15.999 > 60 120 O 0.31016263187108 0.94516992319507 0.57215689780477 15.999 > 60 121 O 0.68983736812893 0.05483007680493 0.42784310219523 15.999 > 61 122 O 0.68983736812893 0.05483007680493 0.92784310219523 15.999 > 61 123 O 0.44220133012590 0.98877793307958 0.40357913763798 15.999 > 62 124 O 0.44220133012590 0.98877793307958 0.90357913763798 15.999 > 62 125 O 0.41034642876144 0.92047558941312 0.21987552762685 15.999 > 63 126 O 0.41034642876144 0.92047558941312 0.71987552762685 15.999 > 63 127 O 0.08965357123856 0.92047558941312 0.46987552762685 15.999 > 64 128 O 0.08965357123856 0.92047558941312 0.96987552762685 15.999 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0213138 0.0000000 0.0000000 0.0000000 4.4165249 0.0000000 0.0000000 0.0000000 4.0788341 -------------------------- Born effective charges -------------------------- 1 Zn 2.7732750 0.1553840 -0.4645418 -0.2138060 2.1150012 -0.0523486 -0.1956023 0.0445988 2.1932812 2 Zn 1.9429796 -0.0678429 0.1792859 0.1579749 2.1551884 0.0867966 0.0858852 0.2969420 2.2870574 3 Zn 1.9429796 -0.0678429 -0.1792859 0.1579749 2.1551884 -0.0867966 -0.0858852 -0.2969420 2.2870574 4 Zn 1.9429796 -0.0678429 0.1792859 0.1579749 2.1551884 0.0867966 0.0858852 0.2969420 2.2870574 5 Zn 2.7732750 0.1553840 -0.4645418 -0.2138060 2.1150012 -0.0523486 -0.1956023 0.0445988 2.1932812 6 Zn 2.7732750 0.1553840 0.4645418 -0.2138060 2.1150012 0.0523486 0.1956023 -0.0445988 2.1932812 7 Zn 1.9429796 0.0678429 -0.1792859 -0.1579749 2.1551884 0.0867966 -0.0858852 0.2969420 2.2870574 8 Zn 2.7732750 0.1553840 0.4645418 -0.2138060 2.1150012 0.0523486 0.1956023 -0.0445988 2.1932812 9 Zn 1.9429796 0.0678429 0.1792859 -0.1579749 2.1551884 -0.0867966 0.0858852 -0.2969420 2.2870574 10 Zn 1.9429796 0.0678429 0.1792859 -0.1579749 2.1551884 -0.0867966 0.0858852 -0.2969420 2.2870574 11 Zn 1.9429796 -0.0678429 -0.1792859 0.1579749 2.1551884 -0.0867966 -0.0858852 -0.2969420 2.2870574 12 Zn 2.7732750 -0.1553840 -0.4645418 0.2138060 2.1150012 0.0523486 -0.1956023 -0.0445988 2.1932812 13 Zn 2.7732750 -0.1553840 -0.4645418 0.2138060 2.1150012 0.0523486 -0.1956023 -0.0445988 2.1932812 14 Zn 1.9429796 0.0678429 -0.1792859 -0.1579749 2.1551884 0.0867966 -0.0858852 0.2969420 2.2870574 15 Zn 2.7732750 -0.1553840 0.4645418 0.2138060 2.1150012 -0.0523486 0.1956023 0.0445988 2.1932812 16 Zn 2.7732750 -0.1553840 0.4645418 0.2138060 2.1150012 -0.0523486 0.1956023 0.0445988 2.1932812 17 Te 3.2667360 0.4393854 -0.0378607 0.5191097 4.0091121 0.0462719 -0.1354691 0.0373461 3.4467872 18 Te 3.2667360 -0.4393854 0.0378607 -0.5191097 4.0091121 0.0462719 0.1354691 0.0373461 3.4467872 19 Te 3.2667360 -0.4393854 0.0378607 -0.5191097 4.0091121 0.0462719 0.1354691 0.0373461 3.4467872 20 Te 3.2667360 0.4393854 0.0378607 0.5191097 4.0091121 -0.0462719 0.1354691 -0.0373461 3.4467872 21 Te 3.2667360 -0.4393854 -0.0378607 -0.5191097 4.0091121 -0.0462719 -0.1354691 -0.0373461 3.4467872 22 Te 3.2667360 0.4393854 0.0378607 0.5191097 4.0091121 -0.0462719 0.1354691 -0.0373461 3.4467872 23 Te 3.2667360 0.4393854 -0.0378607 0.5191097 4.0091121 0.0462719 -0.1354691 0.0373461 3.4467872 24 Te 3.2667360 -0.4393854 -0.0378607 -0.5191097 4.0091121 -0.0462719 -0.1354691 -0.0373461 3.4467872 25 Br -0.6025261 0.0273919 0.1709344 0.0578231 -2.0596800 0.2149999 0.0902362 0.2236040 -1.2686257 26 Br -1.5111778 0.1768260 0.0239631 0.2001756 -0.8460459 0.0384791 -0.0939416 0.0694913 -0.7168353 27 Br -0.6025261 -0.0273919 0.1709344 -0.0578231 -2.0596800 -0.2149999 0.0902362 -0.2236040 -1.2686257 28 Br -1.5111778 -0.1768260 0.0239631 -0.2001756 -0.8460459 -0.0384791 -0.0939416 -0.0694913 -0.7168353 29 Br -0.6025261 -0.0273919 -0.1709344 -0.0578231 -2.0596800 0.2149999 -0.0902362 0.2236040 -1.2686257 30 Br -1.5111778 -0.1768260 0.0239631 -0.2001756 -0.8460459 -0.0384791 -0.0939416 -0.0694913 -0.7168353 31 Br -1.5111778 0.1768260 0.0239631 0.2001756 -0.8460459 0.0384791 -0.0939416 0.0694913 -0.7168353 32 Br -0.6025261 0.0273919 0.1709344 0.0578231 -2.0596800 0.2149999 0.0902362 0.2236040 -1.2686257 33 Br -1.5111778 0.1768260 -0.0239631 0.2001756 -0.8460459 -0.0384791 0.0939416 -0.0694913 -0.7168353 34 Br -0.6025261 0.0273919 -0.1709344 0.0578231 -2.0596800 -0.2149999 -0.0902362 -0.2236040 -1.2686257 35 Br -0.6025261 0.0273919 -0.1709344 0.0578231 -2.0596800 -0.2149999 -0.0902362 -0.2236040 -1.2686257 36 Br -0.6025261 -0.0273919 0.1709344 -0.0578231 -2.0596800 -0.2149999 0.0902362 -0.2236040 -1.2686257 37 Br -1.5111778 -0.1768260 -0.0239631 -0.2001756 -0.8460459 0.0384791 0.0939416 0.0694913 -0.7168353 38 Br -0.6025261 -0.0273919 -0.1709344 -0.0578231 -2.0596800 0.2149999 -0.0902362 0.2236040 -1.2686257 39 Br -1.5111778 0.1768260 -0.0239631 0.2001756 -0.8460459 -0.0384791 0.0939416 -0.0694913 -0.7168353 40 Br -1.5111778 -0.1768260 -0.0239631 -0.2001756 -0.8460459 0.0384791 0.0939416 0.0694913 -0.7168353 41 O -2.3421273 0.7004891 0.3161176 0.3119899 -1.0752838 0.0200330 0.6457093 -0.2581704 -1.9057019 42 O -2.3421273 -0.7004891 -0.3161176 -0.3119899 -1.0752838 0.0200330 -0.6457093 -0.2581704 -1.9057019 43 O -2.3421273 -0.7004891 0.3161176 -0.3119899 -1.0752838 -0.0200330 0.6457093 0.2581704 -1.9057019 44 O -1.9606328 0.9049421 0.2622603 0.5400203 -3.0109407 0.2231901 0.4003309 -0.0921115 -1.2742350 45 O -1.9606328 -0.9049421 -0.2622603 -0.5400203 -3.0109407 0.2231901 -0.4003309 -0.0921115 -1.2742350 46 O -1.5665268 0.3568031 0.0476484 0.1977750 -1.2873513 -0.0899355 -0.2935437 0.1484592 -2.7617279 47 O -1.9606328 -0.9049421 0.2622603 -0.5400203 -3.0109407 -0.2231901 0.4003309 0.0921115 -1.2742350 48 O -2.3421273 -0.7004891 0.3161176 -0.3119899 -1.0752838 -0.0200330 0.6457093 0.2581704 -1.9057019 49 O -1.5665268 0.3568031 0.0476484 0.1977750 -1.2873513 -0.0899355 -0.2935437 0.1484592 -2.7617279 50 O -2.3421273 0.7004891 0.3161176 0.3119899 -1.0752838 0.0200330 0.6457093 -0.2581704 -1.9057019 51 O -1.9606328 0.9049421 -0.2622603 0.5400203 -3.0109407 -0.2231901 -0.4003309 0.0921115 -1.2742350 52 O -2.3421273 -0.7004891 -0.3161176 -0.3119899 -1.0752838 0.0200330 -0.6457093 -0.2581704 -1.9057019 53 O -1.9606328 0.9049421 -0.2622603 0.5400203 -3.0109407 -0.2231901 -0.4003309 0.0921115 -1.2742350 54 O -1.5665268 -0.3568031 -0.0476484 -0.1977750 -1.2873513 -0.0899355 0.2935437 0.1484592 -2.7617279 55 O -1.5665268 0.3568031 -0.0476484 0.1977750 -1.2873513 0.0899355 0.2935437 -0.1484592 -2.7617279 56 O -1.5665268 -0.3568031 0.0476484 -0.1977750 -1.2873513 0.0899355 -0.2935437 -0.1484592 -2.7617279 57 O -1.9606328 -0.9049421 -0.2622603 -0.5400203 -3.0109407 0.2231901 -0.4003309 -0.0921115 -1.2742350 58 O -1.9606328 0.9049421 0.2622603 0.5400203 -3.0109407 0.2231901 0.4003309 -0.0921115 -1.2742350 59 O -1.5665268 -0.3568031 -0.0476484 -0.1977750 -1.2873513 -0.0899355 0.2935437 0.1484592 -2.7617279 60 O -2.3421273 0.7004891 -0.3161176 0.3119899 -1.0752838 -0.0200330 -0.6457093 0.2581704 -1.9057019 61 O -2.3421273 0.7004891 -0.3161176 0.3119899 -1.0752838 -0.0200330 -0.6457093 0.2581704 -1.9057019 62 O -1.9606328 -0.9049421 0.2622603 -0.5400203 -3.0109407 -0.2231901 0.4003309 0.0921115 -1.2742350 63 O -1.5665268 0.3568031 -0.0476484 0.1977750 -1.2873513 0.0899355 0.2935437 -0.1484592 -2.7617279 64 O -1.5665268 -0.3568031 0.0476484 -0.1977750 -1.2873513 0.0899355 -0.2935437 -0.1484592 -2.7617279 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 263 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 262 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 262 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 12), data: (524, 26) @ (26, 12) |-- (274, 262), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 234), data: True |-- (250, 235), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 12), data: (524, 26) @ (26, 12) |-- (274, 262), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 234), data: True |-- (250, 236), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 11), data: (524, 27) @ (27, 11) |-- (274, 263), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 1.453 Solver_block: 200 / 960 - Time: 1.311 Solver_block: 300 / 960 - Time: 1.312 Solver_block: 400 / 960 - Time: 1.316 Solver_block: 500 / 960 - Time: 1.308 Solver_block: 600 / 960 - Time: 1.295 Solver_block: 700 / 960 - Time: 1.321 Solver_block: 800 / 960 - Time: 1.304 Solver_block: 900 / 960 - Time: 1.295 Solver_block: 960 / 960 - Time: 0.854 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.086 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 263 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 262 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 262 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 12), data: (524, 26) @ (26, 12) |-- (274, 262), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 234), data: True |-- (250, 235), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 12), data: (524, 26) @ (26, 12) |-- (274, 262), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 234), data: True |-- (250, 236), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 11), data: (524, 27) @ (27, 11) |-- (274, 263), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), 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 14:08:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:08:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pccn (56) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.537327200000002 0.000000000000000 0.000000000000000 b 0.000000000000000 15.969609420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.643185870000001 Atomic positions (fractional): 1 Zn 0.23678015027812 0.97599979669740 0.39860696246117 65.380 2 Zn 0.99248282582436 0.39205564507688 0.34042923634285 65.380 3 Zn 0.49248282582436 0.89205564507688 0.65957076365715 65.380 4 Zn 0.00751717417564 0.60794435492312 0.65957076365715 65.380 5 Zn 0.76321984972188 0.02400020330259 0.60139303753883 65.380 6 Zn 0.26321984972188 0.52400020330260 0.39860696246117 65.380 7 Zn 0.50751717417564 0.39205564507688 0.84042923634285 65.380 8 Zn 0.73678015027812 0.47599979669740 0.60139303753883 65.380 9 Zn 0.99248282582436 0.10794435492312 0.84042923634285 65.380 10 Zn 0.00751717417564 0.89205564507688 0.15957076365715 65.380 11 Zn 0.50751717417564 0.10794435492312 0.34042923634285 65.380 12 Zn 0.76321984972188 0.47599979669740 0.10139303753883 65.380 13 Zn 0.23678015027812 0.52400020330260 0.89860696246117 65.380 14 Zn 0.49248282582436 0.60794435492312 0.15957076365715 65.380 15 Zn 0.73678015027812 0.02400020330259 0.10139303753883 65.380 16 Zn 0.26321984972188 0.97599979669740 0.89860696246117 65.380 17 Te 0.97235634414534 0.40442591401943 0.79143777746410 127.600 18 Te 0.52764365585466 0.40442591401943 0.29143777746410 127.600 19 Te 0.47235634414534 0.59557408598057 0.70856222253590 127.600 20 Te 0.47235634414534 0.90442591401943 0.20856222253590 127.600 21 Te 0.97235634414534 0.09557408598057 0.29143777746410 127.600 22 Te 0.52764365585466 0.09557408598057 0.79143777746410 127.600 23 Te 0.02764365585466 0.59557408598057 0.20856222253590 127.600 24 Te 0.02764365585466 0.90442591401943 0.70856222253590 127.600 25 Br 0.41733583001605 0.71360571933636 0.34810322497949 79.904 26 Br 0.29199074390103 0.37266802872679 0.94089537958009 79.904 27 Br 0.58266416998395 0.21360571933636 0.15189677502051 79.904 28 Br 0.70800925609897 0.87266802872678 0.55910462041991 79.904 29 Br 0.91733583001605 0.28639428066364 0.15189677502051 79.904 30 Br 0.29199074390103 0.12733197127321 0.44089537958009 79.904 31 Br 0.70800925609897 0.62733197127322 0.05910462041991 79.904 32 Br 0.58266416998395 0.28639428066364 0.65189677502051 79.904 33 Br 0.20800925609897 0.12733197127321 0.94089537958009 79.904 34 Br 0.91733583001605 0.21360571933636 0.65189677502051 79.904 35 Br 0.08266416998395 0.78639428066364 0.34810322497949 79.904 36 Br 0.41733583001605 0.78639428066364 0.84810322497949 79.904 37 Br 0.20800925609897 0.37266802872679 0.44089537958009 79.904 38 Br 0.08266416998395 0.71360571933636 0.84810322497949 79.904 39 Br 0.79199074390103 0.87266802872678 0.05910462041991 79.904 40 Br 0.79199074390103 0.62733197127322 0.55910462041991 79.904 41 O 0.81016263187107 0.44516992319507 0.85568620439046 15.999 42 O 0.68983736812893 0.44516992319507 0.35568620439046 15.999 43 O 0.18983736812892 0.94516992319507 0.64431379560954 15.999 44 O 0.55779866987410 0.48877793307958 0.69284172472404 15.999 45 O 0.94220133012590 0.48877793307958 0.19284172472404 15.999 46 O 0.08965357123856 0.57952441058688 0.43975105525370 15.999 47 O 0.55779866987410 0.01122206692042 0.19284172472404 15.999 48 O 0.81016263187107 0.05483007680493 0.35568620439046 15.999 49 O 0.91034642876144 0.42047558941312 0.56024894474630 15.999 50 O 0.18983736812892 0.55483007680493 0.14431379560954 15.999 51 O 0.94220133012590 0.01122206692042 0.69284172472404 15.999 52 O 0.31016263187108 0.55483007680493 0.64431379560954 15.999 53 O 0.05779866987410 0.98877793307958 0.30715827527596 15.999 54 O 0.41034642876144 0.57952441058688 0.93975105525370 15.999 55 O 0.58965357123856 0.07952441058688 0.56024894474630 15.999 56 O 0.91034642876144 0.07952441058688 0.06024894474630 15.999 57 O 0.05779866987410 0.51122206692042 0.80715827527596 15.999 58 O 0.44220133012590 0.51122206692042 0.30715827527596 15.999 59 O 0.58965357123856 0.42047558941312 0.06024894474630 15.999 60 O 0.31016263187108 0.94516992319507 0.14431379560954 15.999 61 O 0.68983736812893 0.05483007680493 0.85568620439046 15.999 62 O 0.44220133012590 0.98877793307958 0.80715827527596 15.999 63 O 0.41034642876144 0.92047558941312 0.43975105525370 15.999 64 O 0.08965357123856 0.92047558941312 0.93975105525370 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.537327200000002 0.000000000000000 0.000000000000000 b 0.000000000000000 15.969609420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.286371740000002 Atomic positions (fractional): 1 Zn 0.23678015027812 0.97599979669740 0.19930348123059 65.380 > 1 2 Zn 0.23678015027812 0.97599979669740 0.69930348123058 65.380 > 1 3 Zn 0.99248282582436 0.39205564507688 0.17021461817142 65.380 > 3 4 Zn 0.99248282582436 0.39205564507688 0.67021461817142 65.380 > 3 5 Zn 0.49248282582436 0.89205564507688 0.32978538182858 65.380 > 5 6 Zn 0.49248282582436 0.89205564507688 0.82978538182858 65.380 > 5 7 Zn 0.00751717417564 0.60794435492312 0.32978538182858 65.380 > 7 8 Zn 0.00751717417564 0.60794435492312 0.82978538182858 65.380 > 7 9 Zn 0.76321984972188 0.02400020330259 0.30069651876941 65.380 > 9 10 Zn 0.76321984972188 0.02400020330259 0.80069651876942 65.380 > 9 11 Zn 0.26321984972188 0.52400020330260 0.19930348123059 65.380 > 11 12 Zn 0.26321984972188 0.52400020330260 0.69930348123058 65.380 > 11 13 Zn 0.50751717417564 0.39205564507688 0.42021461817142 65.380 > 13 14 Zn 0.50751717417564 0.39205564507688 0.92021461817142 65.380 > 13 15 Zn 0.73678015027812 0.47599979669740 0.30069651876941 65.380 > 15 16 Zn 0.73678015027812 0.47599979669740 0.80069651876942 65.380 > 15 17 Zn 0.99248282582436 0.10794435492312 0.42021461817142 65.380 > 17 18 Zn 0.99248282582436 0.10794435492312 0.92021461817142 65.380 > 17 19 Zn 0.00751717417564 0.89205564507688 0.07978538182858 65.380 > 19 20 Zn 0.00751717417564 0.89205564507688 0.57978538182858 65.380 > 19 21 Zn 0.50751717417564 0.10794435492312 0.17021461817142 65.380 > 21 22 Zn 0.50751717417564 0.10794435492312 0.67021461817142 65.380 > 21 23 Zn 0.76321984972188 0.47599979669740 0.05069651876941 65.380 > 23 24 Zn 0.76321984972188 0.47599979669740 0.55069651876942 65.380 > 23 25 Zn 0.23678015027812 0.52400020330260 0.44930348123059 65.380 > 25 26 Zn 0.23678015027812 0.52400020330260 0.94930348123058 65.380 > 25 27 Zn 0.49248282582436 0.60794435492312 0.07978538182858 65.380 > 27 28 Zn 0.49248282582436 0.60794435492312 0.57978538182858 65.380 > 27 29 Zn 0.73678015027812 0.02400020330259 0.05069651876941 65.380 > 29 30 Zn 0.73678015027812 0.02400020330259 0.55069651876942 65.380 > 29 31 Zn 0.26321984972188 0.97599979669740 0.44930348123059 65.380 > 31 32 Zn 0.26321984972188 0.97599979669740 0.94930348123058 65.380 > 31 33 Te 0.97235634414534 0.40442591401943 0.39571888873205 127.600 > 33 34 Te 0.97235634414534 0.40442591401943 0.89571888873205 127.600 > 33 35 Te 0.52764365585466 0.40442591401943 0.14571888873205 127.600 > 35 36 Te 0.52764365585466 0.40442591401943 0.64571888873205 127.600 > 35 37 Te 0.47235634414534 0.59557408598057 0.35428111126795 127.600 > 37 38 Te 0.47235634414534 0.59557408598057 0.85428111126795 127.600 > 37 39 Te 0.47235634414534 0.90442591401943 0.10428111126795 127.600 > 39 40 Te 0.47235634414534 0.90442591401943 0.60428111126795 127.600 > 39 41 Te 0.97235634414534 0.09557408598057 0.14571888873205 127.600 > 41 42 Te 0.97235634414534 0.09557408598057 0.64571888873205 127.600 > 41 43 Te 0.52764365585466 0.09557408598057 0.39571888873205 127.600 > 43 44 Te 0.52764365585466 0.09557408598057 0.89571888873205 127.600 > 43 45 Te 0.02764365585466 0.59557408598057 0.10428111126795 127.600 > 45 46 Te 0.02764365585466 0.59557408598057 0.60428111126795 127.600 > 45 47 Te 0.02764365585466 0.90442591401943 0.35428111126795 127.600 > 47 48 Te 0.02764365585466 0.90442591401943 0.85428111126795 127.600 > 47 49 Br 0.41733583001605 0.71360571933636 0.17405161248974 79.904 > 49 50 Br 0.41733583001605 0.71360571933636 0.67405161248974 79.904 > 49 51 Br 0.29199074390103 0.37266802872679 0.47044768979004 79.904 > 51 52 Br 0.29199074390103 0.37266802872679 0.97044768979004 79.904 > 51 53 Br 0.58266416998395 0.21360571933636 0.07594838751026 79.904 > 53 54 Br 0.58266416998395 0.21360571933636 0.57594838751026 79.904 > 53 55 Br 0.70800925609897 0.87266802872678 0.27955231020996 79.904 > 55 56 Br 0.70800925609897 0.87266802872678 0.77955231020996 79.904 > 55 57 Br 0.91733583001605 0.28639428066364 0.07594838751026 79.904 > 57 58 Br 0.91733583001605 0.28639428066364 0.57594838751026 79.904 > 57 59 Br 0.29199074390103 0.12733197127321 0.22044768979004 79.904 > 59 60 Br 0.29199074390103 0.12733197127321 0.72044768979004 79.904 > 59 61 Br 0.70800925609897 0.62733197127322 0.02955231020996 79.904 > 61 62 Br 0.70800925609897 0.62733197127322 0.52955231020996 79.904 > 61 63 Br 0.58266416998395 0.28639428066364 0.32594838751026 79.904 > 63 64 Br 0.58266416998395 0.28639428066364 0.82594838751026 79.904 > 63 65 Br 0.20800925609897 0.12733197127321 0.47044768979004 79.904 > 65 66 Br 0.20800925609897 0.12733197127321 0.97044768979004 79.904 > 65 67 Br 0.91733583001605 0.21360571933636 0.32594838751026 79.904 > 67 68 Br 0.91733583001605 0.21360571933636 0.82594838751026 79.904 > 67 69 Br 0.08266416998395 0.78639428066364 0.17405161248974 79.904 > 69 70 Br 0.08266416998395 0.78639428066364 0.67405161248974 79.904 > 69 71 Br 0.41733583001605 0.78639428066364 0.42405161248974 79.904 > 71 72 Br 0.41733583001605 0.78639428066364 0.92405161248974 79.904 > 71 73 Br 0.20800925609897 0.37266802872679 0.22044768979004 79.904 > 73 74 Br 0.20800925609897 0.37266802872679 0.72044768979004 79.904 > 73 75 Br 0.08266416998395 0.71360571933636 0.42405161248974 79.904 > 75 76 Br 0.08266416998395 0.71360571933636 0.92405161248974 79.904 > 75 77 Br 0.79199074390103 0.87266802872678 0.02955231020996 79.904 > 77 78 Br 0.79199074390103 0.87266802872678 0.52955231020996 79.904 > 77 79 Br 0.79199074390103 0.62733197127322 0.27955231020996 79.904 > 79 80 Br 0.79199074390103 0.62733197127322 0.77955231020996 79.904 > 79 81 O 0.81016263187107 0.44516992319507 0.42784310219523 15.999 > 81 82 O 0.81016263187107 0.44516992319507 0.92784310219523 15.999 > 81 83 O 0.68983736812893 0.44516992319507 0.17784310219523 15.999 > 83 84 O 0.68983736812893 0.44516992319507 0.67784310219523 15.999 > 83 85 O 0.18983736812892 0.94516992319507 0.32215689780477 15.999 > 85 86 O 0.18983736812892 0.94516992319507 0.82215689780477 15.999 > 85 87 O 0.55779866987410 0.48877793307958 0.34642086236202 15.999 > 87 88 O 0.55779866987410 0.48877793307958 0.84642086236202 15.999 > 87 89 O 0.94220133012590 0.48877793307958 0.09642086236202 15.999 > 89 90 O 0.94220133012590 0.48877793307958 0.59642086236202 15.999 > 89 91 O 0.08965357123856 0.57952441058688 0.21987552762685 15.999 > 91 92 O 0.08965357123856 0.57952441058688 0.71987552762685 15.999 > 91 93 O 0.55779866987410 0.01122206692042 0.09642086236202 15.999 > 93 94 O 0.55779866987410 0.01122206692042 0.59642086236202 15.999 > 93 95 O 0.81016263187107 0.05483007680493 0.17784310219523 15.999 > 95 96 O 0.81016263187107 0.05483007680493 0.67784310219523 15.999 > 95 97 O 0.91034642876144 0.42047558941312 0.28012447237315 15.999 > 97 98 O 0.91034642876144 0.42047558941312 0.78012447237315 15.999 > 97 99 O 0.18983736812892 0.55483007680493 0.07215689780477 15.999 > 99 100 O 0.18983736812892 0.55483007680493 0.57215689780477 15.999 > 99 101 O 0.94220133012590 0.01122206692042 0.34642086236202 15.999 > 101 102 O 0.94220133012590 0.01122206692042 0.84642086236202 15.999 > 101 103 O 0.31016263187108 0.55483007680493 0.32215689780477 15.999 > 103 104 O 0.31016263187108 0.55483007680493 0.82215689780477 15.999 > 103 105 O 0.05779866987410 0.98877793307958 0.15357913763798 15.999 > 105 106 O 0.05779866987410 0.98877793307958 0.65357913763798 15.999 > 105 107 O 0.41034642876144 0.57952441058688 0.46987552762685 15.999 > 107 108 O 0.41034642876144 0.57952441058688 0.96987552762685 15.999 > 107 109 O 0.58965357123856 0.07952441058688 0.28012447237315 15.999 > 109 110 O 0.58965357123856 0.07952441058688 0.78012447237315 15.999 > 109 111 O 0.91034642876144 0.07952441058688 0.03012447237315 15.999 > 111 112 O 0.91034642876144 0.07952441058688 0.53012447237315 15.999 > 111 113 O 0.05779866987410 0.51122206692042 0.40357913763798 15.999 > 113 114 O 0.05779866987410 0.51122206692042 0.90357913763798 15.999 > 113 115 O 0.44220133012590 0.51122206692042 0.15357913763798 15.999 > 115 116 O 0.44220133012590 0.51122206692042 0.65357913763798 15.999 > 115 117 O 0.58965357123856 0.42047558941312 0.03012447237315 15.999 > 117 118 O 0.58965357123856 0.42047558941312 0.53012447237315 15.999 > 117 119 O 0.31016263187108 0.94516992319507 0.07215689780477 15.999 > 119 120 O 0.31016263187108 0.94516992319507 0.57215689780477 15.999 > 119 121 O 0.68983736812893 0.05483007680493 0.42784310219523 15.999 > 121 122 O 0.68983736812893 0.05483007680493 0.92784310219523 15.999 > 121 123 O 0.44220133012590 0.98877793307958 0.40357913763798 15.999 > 123 124 O 0.44220133012590 0.98877793307958 0.90357913763798 15.999 > 123 125 O 0.41034642876144 0.92047558941312 0.21987552762685 15.999 > 125 126 O 0.41034642876144 0.92047558941312 0.71987552762685 15.999 > 125 127 O 0.08965357123856 0.92047558941312 0.46987552762685 15.999 > 127 128 O 0.08965357123856 0.92047558941312 0.96987552762685 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0213138 0.0000000 0.0000000 0.0000000 4.4165249 0.0000000 0.0000000 0.0000000 4.0788341 -------------------------- Born effective charges -------------------------- 1 Zn 2.7732750 0.1553840 -0.4645418 -0.2138060 2.1150012 -0.0523486 -0.1956023 0.0445988 2.1932812 2 Zn 1.9429796 -0.0678429 0.1792859 0.1579749 2.1551884 0.0867966 0.0858852 0.2969420 2.2870574 3 Zn 1.9429796 -0.0678429 -0.1792859 0.1579749 2.1551884 -0.0867966 -0.0858852 -0.2969420 2.2870574 4 Zn 1.9429796 -0.0678429 0.1792859 0.1579749 2.1551884 0.0867966 0.0858852 0.2969420 2.2870574 5 Zn 2.7732750 0.1553840 -0.4645418 -0.2138060 2.1150012 -0.0523486 -0.1956023 0.0445988 2.1932812 6 Zn 2.7732750 0.1553840 0.4645418 -0.2138060 2.1150012 0.0523486 0.1956023 -0.0445988 2.1932812 7 Zn 1.9429796 0.0678429 -0.1792859 -0.1579749 2.1551884 0.0867966 -0.0858852 0.2969420 2.2870574 8 Zn 2.7732750 0.1553840 0.4645418 -0.2138060 2.1150012 0.0523486 0.1956023 -0.0445988 2.1932812 9 Zn 1.9429796 0.0678429 0.1792859 -0.1579749 2.1551884 -0.0867966 0.0858852 -0.2969420 2.2870574 10 Zn 1.9429796 0.0678429 0.1792859 -0.1579749 2.1551884 -0.0867966 0.0858852 -0.2969420 2.2870574 11 Zn 1.9429796 -0.0678429 -0.1792859 0.1579749 2.1551884 -0.0867966 -0.0858852 -0.2969420 2.2870574 12 Zn 2.7732750 -0.1553840 -0.4645418 0.2138060 2.1150012 0.0523486 -0.1956023 -0.0445988 2.1932812 13 Zn 2.7732750 -0.1553840 -0.4645418 0.2138060 2.1150012 0.0523486 -0.1956023 -0.0445988 2.1932812 14 Zn 1.9429796 0.0678429 -0.1792859 -0.1579749 2.1551884 0.0867966 -0.0858852 0.2969420 2.2870574 15 Zn 2.7732750 -0.1553840 0.4645418 0.2138060 2.1150012 -0.0523486 0.1956023 0.0445988 2.1932812 16 Zn 2.7732750 -0.1553840 0.4645418 0.2138060 2.1150012 -0.0523486 0.1956023 0.0445988 2.1932812 17 Te 3.2667360 0.4393854 -0.0378607 0.5191097 4.0091121 0.0462719 -0.1354691 0.0373461 3.4467872 18 Te 3.2667360 -0.4393854 0.0378607 -0.5191097 4.0091121 0.0462719 0.1354691 0.0373461 3.4467872 19 Te 3.2667360 -0.4393854 0.0378607 -0.5191097 4.0091121 0.0462719 0.1354691 0.0373461 3.4467872 20 Te 3.2667360 0.4393854 0.0378607 0.5191097 4.0091121 -0.0462719 0.1354691 -0.0373461 3.4467872 21 Te 3.2667360 -0.4393854 -0.0378607 -0.5191097 4.0091121 -0.0462719 -0.1354691 -0.0373461 3.4467872 22 Te 3.2667360 0.4393854 0.0378607 0.5191097 4.0091121 -0.0462719 0.1354691 -0.0373461 3.4467872 23 Te 3.2667360 0.4393854 -0.0378607 0.5191097 4.0091121 0.0462719 -0.1354691 0.0373461 3.4467872 24 Te 3.2667360 -0.4393854 -0.0378607 -0.5191097 4.0091121 -0.0462719 -0.1354691 -0.0373461 3.4467872 25 Br -0.6025261 0.0273919 0.1709344 0.0578231 -2.0596800 0.2149999 0.0902362 0.2236040 -1.2686257 26 Br -1.5111778 0.1768260 0.0239631 0.2001756 -0.8460459 0.0384791 -0.0939416 0.0694913 -0.7168353 27 Br -0.6025261 -0.0273919 0.1709344 -0.0578231 -2.0596800 -0.2149999 0.0902362 -0.2236040 -1.2686257 28 Br -1.5111778 -0.1768260 0.0239631 -0.2001756 -0.8460459 -0.0384791 -0.0939416 -0.0694913 -0.7168353 29 Br -0.6025261 -0.0273919 -0.1709344 -0.0578231 -2.0596800 0.2149999 -0.0902362 0.2236040 -1.2686257 30 Br -1.5111778 -0.1768260 0.0239631 -0.2001756 -0.8460459 -0.0384791 -0.0939416 -0.0694913 -0.7168353 31 Br -1.5111778 0.1768260 0.0239631 0.2001756 -0.8460459 0.0384791 -0.0939416 0.0694913 -0.7168353 32 Br -0.6025261 0.0273919 0.1709344 0.0578231 -2.0596800 0.2149999 0.0902362 0.2236040 -1.2686257 33 Br -1.5111778 0.1768260 -0.0239631 0.2001756 -0.8460459 -0.0384791 0.0939416 -0.0694913 -0.7168353 34 Br -0.6025261 0.0273919 -0.1709344 0.0578231 -2.0596800 -0.2149999 -0.0902362 -0.2236040 -1.2686257 35 Br -0.6025261 0.0273919 -0.1709344 0.0578231 -2.0596800 -0.2149999 -0.0902362 -0.2236040 -1.2686257 36 Br -0.6025261 -0.0273919 0.1709344 -0.0578231 -2.0596800 -0.2149999 0.0902362 -0.2236040 -1.2686257 37 Br -1.5111778 -0.1768260 -0.0239631 -0.2001756 -0.8460459 0.0384791 0.0939416 0.0694913 -0.7168353 38 Br -0.6025261 -0.0273919 -0.1709344 -0.0578231 -2.0596800 0.2149999 -0.0902362 0.2236040 -1.2686257 39 Br -1.5111778 0.1768260 -0.0239631 0.2001756 -0.8460459 -0.0384791 0.0939416 -0.0694913 -0.7168353 40 Br -1.5111778 -0.1768260 -0.0239631 -0.2001756 -0.8460459 0.0384791 0.0939416 0.0694913 -0.7168353 41 O -2.3421273 0.7004891 0.3161176 0.3119899 -1.0752838 0.0200330 0.6457093 -0.2581704 -1.9057019 42 O -2.3421273 -0.7004891 -0.3161176 -0.3119899 -1.0752838 0.0200330 -0.6457093 -0.2581704 -1.9057019 43 O -2.3421273 -0.7004891 0.3161176 -0.3119899 -1.0752838 -0.0200330 0.6457093 0.2581704 -1.9057019 44 O -1.9606328 0.9049421 0.2622603 0.5400203 -3.0109407 0.2231901 0.4003309 -0.0921115 -1.2742350 45 O -1.9606328 -0.9049421 -0.2622603 -0.5400203 -3.0109407 0.2231901 -0.4003309 -0.0921115 -1.2742350 46 O -1.5665268 0.3568031 0.0476484 0.1977750 -1.2873513 -0.0899355 -0.2935437 0.1484592 -2.7617279 47 O -1.9606328 -0.9049421 0.2622603 -0.5400203 -3.0109407 -0.2231901 0.4003309 0.0921115 -1.2742350 48 O -2.3421273 -0.7004891 0.3161176 -0.3119899 -1.0752838 -0.0200330 0.6457093 0.2581704 -1.9057019 49 O -1.5665268 0.3568031 0.0476484 0.1977750 -1.2873513 -0.0899355 -0.2935437 0.1484592 -2.7617279 50 O -2.3421273 0.7004891 0.3161176 0.3119899 -1.0752838 0.0200330 0.6457093 -0.2581704 -1.9057019 51 O -1.9606328 0.9049421 -0.2622603 0.5400203 -3.0109407 -0.2231901 -0.4003309 0.0921115 -1.2742350 52 O -2.3421273 -0.7004891 -0.3161176 -0.3119899 -1.0752838 0.0200330 -0.6457093 -0.2581704 -1.9057019 53 O -1.9606328 0.9049421 -0.2622603 0.5400203 -3.0109407 -0.2231901 -0.4003309 0.0921115 -1.2742350 54 O -1.5665268 -0.3568031 -0.0476484 -0.1977750 -1.2873513 -0.0899355 0.2935437 0.1484592 -2.7617279 55 O -1.5665268 0.3568031 -0.0476484 0.1977750 -1.2873513 0.0899355 0.2935437 -0.1484592 -2.7617279 56 O -1.5665268 -0.3568031 0.0476484 -0.1977750 -1.2873513 0.0899355 -0.2935437 -0.1484592 -2.7617279 57 O -1.9606328 -0.9049421 -0.2622603 -0.5400203 -3.0109407 0.2231901 -0.4003309 -0.0921115 -1.2742350 58 O -1.9606328 0.9049421 0.2622603 0.5400203 -3.0109407 0.2231901 0.4003309 -0.0921115 -1.2742350 59 O -1.5665268 -0.3568031 -0.0476484 -0.1977750 -1.2873513 -0.0899355 0.2935437 0.1484592 -2.7617279 60 O -2.3421273 0.7004891 -0.3161176 0.3119899 -1.0752838 -0.0200330 -0.6457093 0.2581704 -1.9057019 61 O -2.3421273 0.7004891 -0.3161176 0.3119899 -1.0752838 -0.0200330 -0.6457093 0.2581704 -1.9057019 62 O -1.9606328 -0.9049421 0.2622603 -0.5400203 -3.0109407 -0.2231901 0.4003309 0.0921115 -1.2742350 63 O -1.5665268 0.3568031 -0.0476484 0.1977750 -1.2873513 0.0899355 0.2935437 -0.1484592 -2.7617279 64 O -1.5665268 -0.3568031 0.0476484 -0.1977750 -1.2873513 0.0899355 -0.2935437 -0.1484592 -2.7617279 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 51, 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[ 87, 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[ 91, 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 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:09:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:09:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pccn (56) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.537327200000002 0.000000000000000 0.000000000000000 b 0.000000000000000 15.969609420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.643185870000001 Atomic positions (fractional): 1 Zn 0.23678015027812 0.97599979669740 0.39860696246117 65.380 2 Zn 0.99248282582436 0.39205564507688 0.34042923634285 65.380 3 Zn 0.49248282582436 0.89205564507688 0.65957076365715 65.380 4 Zn 0.00751717417564 0.60794435492312 0.65957076365715 65.380 5 Zn 0.76321984972188 0.02400020330259 0.60139303753883 65.380 6 Zn 0.26321984972188 0.52400020330260 0.39860696246117 65.380 7 Zn 0.50751717417564 0.39205564507688 0.84042923634285 65.380 8 Zn 0.73678015027812 0.47599979669740 0.60139303753883 65.380 9 Zn 0.99248282582436 0.10794435492312 0.84042923634285 65.380 10 Zn 0.00751717417564 0.89205564507688 0.15957076365715 65.380 11 Zn 0.50751717417564 0.10794435492312 0.34042923634285 65.380 12 Zn 0.76321984972188 0.47599979669740 0.10139303753883 65.380 13 Zn 0.23678015027812 0.52400020330260 0.89860696246117 65.380 14 Zn 0.49248282582436 0.60794435492312 0.15957076365715 65.380 15 Zn 0.73678015027812 0.02400020330259 0.10139303753883 65.380 16 Zn 0.26321984972188 0.97599979669740 0.89860696246117 65.380 17 Te 0.97235634414534 0.40442591401943 0.79143777746410 127.600 18 Te 0.52764365585466 0.40442591401943 0.29143777746410 127.600 19 Te 0.47235634414534 0.59557408598057 0.70856222253590 127.600 20 Te 0.47235634414534 0.90442591401943 0.20856222253590 127.600 21 Te 0.97235634414534 0.09557408598057 0.29143777746410 127.600 22 Te 0.52764365585466 0.09557408598057 0.79143777746410 127.600 23 Te 0.02764365585466 0.59557408598057 0.20856222253590 127.600 24 Te 0.02764365585466 0.90442591401943 0.70856222253590 127.600 25 Br 0.41733583001605 0.71360571933636 0.34810322497949 79.904 26 Br 0.29199074390103 0.37266802872679 0.94089537958009 79.904 27 Br 0.58266416998395 0.21360571933636 0.15189677502051 79.904 28 Br 0.70800925609897 0.87266802872678 0.55910462041991 79.904 29 Br 0.91733583001605 0.28639428066364 0.15189677502051 79.904 30 Br 0.29199074390103 0.12733197127321 0.44089537958009 79.904 31 Br 0.70800925609897 0.62733197127322 0.05910462041991 79.904 32 Br 0.58266416998395 0.28639428066364 0.65189677502051 79.904 33 Br 0.20800925609897 0.12733197127321 0.94089537958009 79.904 34 Br 0.91733583001605 0.21360571933636 0.65189677502051 79.904 35 Br 0.08266416998395 0.78639428066364 0.34810322497949 79.904 36 Br 0.41733583001605 0.78639428066364 0.84810322497949 79.904 37 Br 0.20800925609897 0.37266802872679 0.44089537958009 79.904 38 Br 0.08266416998395 0.71360571933636 0.84810322497949 79.904 39 Br 0.79199074390103 0.87266802872678 0.05910462041991 79.904 40 Br 0.79199074390103 0.62733197127322 0.55910462041991 79.904 41 O 0.81016263187107 0.44516992319507 0.85568620439046 15.999 42 O 0.68983736812893 0.44516992319507 0.35568620439046 15.999 43 O 0.18983736812892 0.94516992319507 0.64431379560954 15.999 44 O 0.55779866987410 0.48877793307958 0.69284172472404 15.999 45 O 0.94220133012590 0.48877793307958 0.19284172472404 15.999 46 O 0.08965357123856 0.57952441058688 0.43975105525370 15.999 47 O 0.55779866987410 0.01122206692042 0.19284172472404 15.999 48 O 0.81016263187107 0.05483007680493 0.35568620439046 15.999 49 O 0.91034642876144 0.42047558941312 0.56024894474630 15.999 50 O 0.18983736812892 0.55483007680493 0.14431379560954 15.999 51 O 0.94220133012590 0.01122206692042 0.69284172472404 15.999 52 O 0.31016263187108 0.55483007680493 0.64431379560954 15.999 53 O 0.05779866987410 0.98877793307958 0.30715827527596 15.999 54 O 0.41034642876144 0.57952441058688 0.93975105525370 15.999 55 O 0.58965357123856 0.07952441058688 0.56024894474630 15.999 56 O 0.91034642876144 0.07952441058688 0.06024894474630 15.999 57 O 0.05779866987410 0.51122206692042 0.80715827527596 15.999 58 O 0.44220133012590 0.51122206692042 0.30715827527596 15.999 59 O 0.58965357123856 0.42047558941312 0.06024894474630 15.999 60 O 0.31016263187108 0.94516992319507 0.14431379560954 15.999 61 O 0.68983736812893 0.05483007680493 0.85568620439046 15.999 62 O 0.44220133012590 0.98877793307958 0.80715827527596 15.999 63 O 0.41034642876144 0.92047558941312 0.43975105525370 15.999 64 O 0.08965357123856 0.92047558941312 0.93975105525370 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.537327200000002 0.000000000000000 0.000000000000000 b 0.000000000000000 15.969609420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.286371740000002 Atomic positions (fractional): 1 Zn 0.23678015027812 0.97599979669740 0.19930348123059 65.380 > 1 2 Zn 0.23678015027812 0.97599979669740 0.69930348123058 65.380 > 1 3 Zn 0.99248282582436 0.39205564507688 0.17021461817142 65.380 > 3 4 Zn 0.99248282582436 0.39205564507688 0.67021461817142 65.380 > 3 5 Zn 0.49248282582436 0.89205564507688 0.32978538182858 65.380 > 5 6 Zn 0.49248282582436 0.89205564507688 0.82978538182858 65.380 > 5 7 Zn 0.00751717417564 0.60794435492312 0.32978538182858 65.380 > 7 8 Zn 0.00751717417564 0.60794435492312 0.82978538182858 65.380 > 7 9 Zn 0.76321984972188 0.02400020330259 0.30069651876941 65.380 > 9 10 Zn 0.76321984972188 0.02400020330259 0.80069651876942 65.380 > 9 11 Zn 0.26321984972188 0.52400020330260 0.19930348123059 65.380 > 11 12 Zn 0.26321984972188 0.52400020330260 0.69930348123058 65.380 > 11 13 Zn 0.50751717417564 0.39205564507688 0.42021461817142 65.380 > 13 14 Zn 0.50751717417564 0.39205564507688 0.92021461817142 65.380 > 13 15 Zn 0.73678015027812 0.47599979669740 0.30069651876941 65.380 > 15 16 Zn 0.73678015027812 0.47599979669740 0.80069651876942 65.380 > 15 17 Zn 0.99248282582436 0.10794435492312 0.42021461817142 65.380 > 17 18 Zn 0.99248282582436 0.10794435492312 0.92021461817142 65.380 > 17 19 Zn 0.00751717417564 0.89205564507688 0.07978538182858 65.380 > 19 20 Zn 0.00751717417564 0.89205564507688 0.57978538182858 65.380 > 19 21 Zn 0.50751717417564 0.10794435492312 0.17021461817142 65.380 > 21 22 Zn 0.50751717417564 0.10794435492312 0.67021461817142 65.380 > 21 23 Zn 0.76321984972188 0.47599979669740 0.05069651876941 65.380 > 23 24 Zn 0.76321984972188 0.47599979669740 0.55069651876942 65.380 > 23 25 Zn 0.23678015027812 0.52400020330260 0.44930348123059 65.380 > 25 26 Zn 0.23678015027812 0.52400020330260 0.94930348123058 65.380 > 25 27 Zn 0.49248282582436 0.60794435492312 0.07978538182858 65.380 > 27 28 Zn 0.49248282582436 0.60794435492312 0.57978538182858 65.380 > 27 29 Zn 0.73678015027812 0.02400020330259 0.05069651876941 65.380 > 29 30 Zn 0.73678015027812 0.02400020330259 0.55069651876942 65.380 > 29 31 Zn 0.26321984972188 0.97599979669740 0.44930348123059 65.380 > 31 32 Zn 0.26321984972188 0.97599979669740 0.94930348123058 65.380 > 31 33 Te 0.97235634414534 0.40442591401943 0.39571888873205 127.600 > 33 34 Te 0.97235634414534 0.40442591401943 0.89571888873205 127.600 > 33 35 Te 0.52764365585466 0.40442591401943 0.14571888873205 127.600 > 35 36 Te 0.52764365585466 0.40442591401943 0.64571888873205 127.600 > 35 37 Te 0.47235634414534 0.59557408598057 0.35428111126795 127.600 > 37 38 Te 0.47235634414534 0.59557408598057 0.85428111126795 127.600 > 37 39 Te 0.47235634414534 0.90442591401943 0.10428111126795 127.600 > 39 40 Te 0.47235634414534 0.90442591401943 0.60428111126795 127.600 > 39 41 Te 0.97235634414534 0.09557408598057 0.14571888873205 127.600 > 41 42 Te 0.97235634414534 0.09557408598057 0.64571888873205 127.600 > 41 43 Te 0.52764365585466 0.09557408598057 0.39571888873205 127.600 > 43 44 Te 0.52764365585466 0.09557408598057 0.89571888873205 127.600 > 43 45 Te 0.02764365585466 0.59557408598057 0.10428111126795 127.600 > 45 46 Te 0.02764365585466 0.59557408598057 0.60428111126795 127.600 > 45 47 Te 0.02764365585466 0.90442591401943 0.35428111126795 127.600 > 47 48 Te 0.02764365585466 0.90442591401943 0.85428111126795 127.600 > 47 49 Br 0.41733583001605 0.71360571933636 0.17405161248974 79.904 > 49 50 Br 0.41733583001605 0.71360571933636 0.67405161248974 79.904 > 49 51 Br 0.29199074390103 0.37266802872679 0.47044768979004 79.904 > 51 52 Br 0.29199074390103 0.37266802872679 0.97044768979004 79.904 > 51 53 Br 0.58266416998395 0.21360571933636 0.07594838751026 79.904 > 53 54 Br 0.58266416998395 0.21360571933636 0.57594838751026 79.904 > 53 55 Br 0.70800925609897 0.87266802872678 0.27955231020996 79.904 > 55 56 Br 0.70800925609897 0.87266802872678 0.77955231020996 79.904 > 55 57 Br 0.91733583001605 0.28639428066364 0.07594838751026 79.904 > 57 58 Br 0.91733583001605 0.28639428066364 0.57594838751026 79.904 > 57 59 Br 0.29199074390103 0.12733197127321 0.22044768979004 79.904 > 59 60 Br 0.29199074390103 0.12733197127321 0.72044768979004 79.904 > 59 61 Br 0.70800925609897 0.62733197127322 0.02955231020996 79.904 > 61 62 Br 0.70800925609897 0.62733197127322 0.52955231020996 79.904 > 61 63 Br 0.58266416998395 0.28639428066364 0.32594838751026 79.904 > 63 64 Br 0.58266416998395 0.28639428066364 0.82594838751026 79.904 > 63 65 Br 0.20800925609897 0.12733197127321 0.47044768979004 79.904 > 65 66 Br 0.20800925609897 0.12733197127321 0.97044768979004 79.904 > 65 67 Br 0.91733583001605 0.21360571933636 0.32594838751026 79.904 > 67 68 Br 0.91733583001605 0.21360571933636 0.82594838751026 79.904 > 67 69 Br 0.08266416998395 0.78639428066364 0.17405161248974 79.904 > 69 70 Br 0.08266416998395 0.78639428066364 0.67405161248974 79.904 > 69 71 Br 0.41733583001605 0.78639428066364 0.42405161248974 79.904 > 71 72 Br 0.41733583001605 0.78639428066364 0.92405161248974 79.904 > 71 73 Br 0.20800925609897 0.37266802872679 0.22044768979004 79.904 > 73 74 Br 0.20800925609897 0.37266802872679 0.72044768979004 79.904 > 73 75 Br 0.08266416998395 0.71360571933636 0.42405161248974 79.904 > 75 76 Br 0.08266416998395 0.71360571933636 0.92405161248974 79.904 > 75 77 Br 0.79199074390103 0.87266802872678 0.02955231020996 79.904 > 77 78 Br 0.79199074390103 0.87266802872678 0.52955231020996 79.904 > 77 79 Br 0.79199074390103 0.62733197127322 0.27955231020996 79.904 > 79 80 Br 0.79199074390103 0.62733197127322 0.77955231020996 79.904 > 79 81 O 0.81016263187107 0.44516992319507 0.42784310219523 15.999 > 81 82 O 0.81016263187107 0.44516992319507 0.92784310219523 15.999 > 81 83 O 0.68983736812893 0.44516992319507 0.17784310219523 15.999 > 83 84 O 0.68983736812893 0.44516992319507 0.67784310219523 15.999 > 83 85 O 0.18983736812892 0.94516992319507 0.32215689780477 15.999 > 85 86 O 0.18983736812892 0.94516992319507 0.82215689780477 15.999 > 85 87 O 0.55779866987410 0.48877793307958 0.34642086236202 15.999 > 87 88 O 0.55779866987410 0.48877793307958 0.84642086236202 15.999 > 87 89 O 0.94220133012590 0.48877793307958 0.09642086236202 15.999 > 89 90 O 0.94220133012590 0.48877793307958 0.59642086236202 15.999 > 89 91 O 0.08965357123856 0.57952441058688 0.21987552762685 15.999 > 91 92 O 0.08965357123856 0.57952441058688 0.71987552762685 15.999 > 91 93 O 0.55779866987410 0.01122206692042 0.09642086236202 15.999 > 93 94 O 0.55779866987410 0.01122206692042 0.59642086236202 15.999 > 93 95 O 0.81016263187107 0.05483007680493 0.17784310219523 15.999 > 95 96 O 0.81016263187107 0.05483007680493 0.67784310219523 15.999 > 95 97 O 0.91034642876144 0.42047558941312 0.28012447237315 15.999 > 97 98 O 0.91034642876144 0.42047558941312 0.78012447237315 15.999 > 97 99 O 0.18983736812892 0.55483007680493 0.07215689780477 15.999 > 99 100 O 0.18983736812892 0.55483007680493 0.57215689780477 15.999 > 99 101 O 0.94220133012590 0.01122206692042 0.34642086236202 15.999 > 101 102 O 0.94220133012590 0.01122206692042 0.84642086236202 15.999 > 101 103 O 0.31016263187108 0.55483007680493 0.32215689780477 15.999 > 103 104 O 0.31016263187108 0.55483007680493 0.82215689780477 15.999 > 103 105 O 0.05779866987410 0.98877793307958 0.15357913763798 15.999 > 105 106 O 0.05779866987410 0.98877793307958 0.65357913763798 15.999 > 105 107 O 0.41034642876144 0.57952441058688 0.46987552762685 15.999 > 107 108 O 0.41034642876144 0.57952441058688 0.96987552762685 15.999 > 107 109 O 0.58965357123856 0.07952441058688 0.28012447237315 15.999 > 109 110 O 0.58965357123856 0.07952441058688 0.78012447237315 15.999 > 109 111 O 0.91034642876144 0.07952441058688 0.03012447237315 15.999 > 111 112 O 0.91034642876144 0.07952441058688 0.53012447237315 15.999 > 111 113 O 0.05779866987410 0.51122206692042 0.40357913763798 15.999 > 113 114 O 0.05779866987410 0.51122206692042 0.90357913763798 15.999 > 113 115 O 0.44220133012590 0.51122206692042 0.15357913763798 15.999 > 115 116 O 0.44220133012590 0.51122206692042 0.65357913763798 15.999 > 115 117 O 0.58965357123856 0.42047558941312 0.03012447237315 15.999 > 117 118 O 0.58965357123856 0.42047558941312 0.53012447237315 15.999 > 117 119 O 0.31016263187108 0.94516992319507 0.07215689780477 15.999 > 119 120 O 0.31016263187108 0.94516992319507 0.57215689780477 15.999 > 119 121 O 0.68983736812893 0.05483007680493 0.42784310219523 15.999 > 121 122 O 0.68983736812893 0.05483007680493 0.92784310219523 15.999 > 121 123 O 0.44220133012590 0.98877793307958 0.40357913763798 15.999 > 123 124 O 0.44220133012590 0.98877793307958 0.90357913763798 15.999 > 123 125 O 0.41034642876144 0.92047558941312 0.21987552762685 15.999 > 125 126 O 0.41034642876144 0.92047558941312 0.71987552762685 15.999 > 125 127 O 0.08965357123856 0.92047558941312 0.46987552762685 15.999 > 127 128 O 0.08965357123856 0.92047558941312 0.96987552762685 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0213138 0.0000000 0.0000000 0.0000000 4.4165249 0.0000000 0.0000000 0.0000000 4.0788341 -------------------------- Born effective charges -------------------------- 1 Zn 2.7732750 0.1553840 -0.4645418 -0.2138060 2.1150012 -0.0523486 -0.1956023 0.0445988 2.1932812 2 Zn 1.9429796 -0.0678429 0.1792859 0.1579749 2.1551884 0.0867966 0.0858852 0.2969420 2.2870574 3 Zn 1.9429796 -0.0678429 -0.1792859 0.1579749 2.1551884 -0.0867966 -0.0858852 -0.2969420 2.2870574 4 Zn 1.9429796 -0.0678429 0.1792859 0.1579749 2.1551884 0.0867966 0.0858852 0.2969420 2.2870574 5 Zn 2.7732750 0.1553840 -0.4645418 -0.2138060 2.1150012 -0.0523486 -0.1956023 0.0445988 2.1932812 6 Zn 2.7732750 0.1553840 0.4645418 -0.2138060 2.1150012 0.0523486 0.1956023 -0.0445988 2.1932812 7 Zn 1.9429796 0.0678429 -0.1792859 -0.1579749 2.1551884 0.0867966 -0.0858852 0.2969420 2.2870574 8 Zn 2.7732750 0.1553840 0.4645418 -0.2138060 2.1150012 0.0523486 0.1956023 -0.0445988 2.1932812 9 Zn 1.9429796 0.0678429 0.1792859 -0.1579749 2.1551884 -0.0867966 0.0858852 -0.2969420 2.2870574 10 Zn 1.9429796 0.0678429 0.1792859 -0.1579749 2.1551884 -0.0867966 0.0858852 -0.2969420 2.2870574 11 Zn 1.9429796 -0.0678429 -0.1792859 0.1579749 2.1551884 -0.0867966 -0.0858852 -0.2969420 2.2870574 12 Zn 2.7732750 -0.1553840 -0.4645418 0.2138060 2.1150012 0.0523486 -0.1956023 -0.0445988 2.1932812 13 Zn 2.7732750 -0.1553840 -0.4645418 0.2138060 2.1150012 0.0523486 -0.1956023 -0.0445988 2.1932812 14 Zn 1.9429796 0.0678429 -0.1792859 -0.1579749 2.1551884 0.0867966 -0.0858852 0.2969420 2.2870574 15 Zn 2.7732750 -0.1553840 0.4645418 0.2138060 2.1150012 -0.0523486 0.1956023 0.0445988 2.1932812 16 Zn 2.7732750 -0.1553840 0.4645418 0.2138060 2.1150012 -0.0523486 0.1956023 0.0445988 2.1932812 17 Te 3.2667360 0.4393854 -0.0378607 0.5191097 4.0091121 0.0462719 -0.1354691 0.0373461 3.4467872 18 Te 3.2667360 -0.4393854 0.0378607 -0.5191097 4.0091121 0.0462719 0.1354691 0.0373461 3.4467872 19 Te 3.2667360 -0.4393854 0.0378607 -0.5191097 4.0091121 0.0462719 0.1354691 0.0373461 3.4467872 20 Te 3.2667360 0.4393854 0.0378607 0.5191097 4.0091121 -0.0462719 0.1354691 -0.0373461 3.4467872 21 Te 3.2667360 -0.4393854 -0.0378607 -0.5191097 4.0091121 -0.0462719 -0.1354691 -0.0373461 3.4467872 22 Te 3.2667360 0.4393854 0.0378607 0.5191097 4.0091121 -0.0462719 0.1354691 -0.0373461 3.4467872 23 Te 3.2667360 0.4393854 -0.0378607 0.5191097 4.0091121 0.0462719 -0.1354691 0.0373461 3.4467872 24 Te 3.2667360 -0.4393854 -0.0378607 -0.5191097 4.0091121 -0.0462719 -0.1354691 -0.0373461 3.4467872 25 Br -0.6025261 0.0273919 0.1709344 0.0578231 -2.0596800 0.2149999 0.0902362 0.2236040 -1.2686257 26 Br -1.5111778 0.1768260 0.0239631 0.2001756 -0.8460459 0.0384791 -0.0939416 0.0694913 -0.7168353 27 Br -0.6025261 -0.0273919 0.1709344 -0.0578231 -2.0596800 -0.2149999 0.0902362 -0.2236040 -1.2686257 28 Br -1.5111778 -0.1768260 0.0239631 -0.2001756 -0.8460459 -0.0384791 -0.0939416 -0.0694913 -0.7168353 29 Br -0.6025261 -0.0273919 -0.1709344 -0.0578231 -2.0596800 0.2149999 -0.0902362 0.2236040 -1.2686257 30 Br -1.5111778 -0.1768260 0.0239631 -0.2001756 -0.8460459 -0.0384791 -0.0939416 -0.0694913 -0.7168353 31 Br -1.5111778 0.1768260 0.0239631 0.2001756 -0.8460459 0.0384791 -0.0939416 0.0694913 -0.7168353 32 Br -0.6025261 0.0273919 0.1709344 0.0578231 -2.0596800 0.2149999 0.0902362 0.2236040 -1.2686257 33 Br -1.5111778 0.1768260 -0.0239631 0.2001756 -0.8460459 -0.0384791 0.0939416 -0.0694913 -0.7168353 34 Br -0.6025261 0.0273919 -0.1709344 0.0578231 -2.0596800 -0.2149999 -0.0902362 -0.2236040 -1.2686257 35 Br -0.6025261 0.0273919 -0.1709344 0.0578231 -2.0596800 -0.2149999 -0.0902362 -0.2236040 -1.2686257 36 Br -0.6025261 -0.0273919 0.1709344 -0.0578231 -2.0596800 -0.2149999 0.0902362 -0.2236040 -1.2686257 37 Br -1.5111778 -0.1768260 -0.0239631 -0.2001756 -0.8460459 0.0384791 0.0939416 0.0694913 -0.7168353 38 Br -0.6025261 -0.0273919 -0.1709344 -0.0578231 -2.0596800 0.2149999 -0.0902362 0.2236040 -1.2686257 39 Br -1.5111778 0.1768260 -0.0239631 0.2001756 -0.8460459 -0.0384791 0.0939416 -0.0694913 -0.7168353 40 Br -1.5111778 -0.1768260 -0.0239631 -0.2001756 -0.8460459 0.0384791 0.0939416 0.0694913 -0.7168353 41 O -2.3421273 0.7004891 0.3161176 0.3119899 -1.0752838 0.0200330 0.6457093 -0.2581704 -1.9057019 42 O -2.3421273 -0.7004891 -0.3161176 -0.3119899 -1.0752838 0.0200330 -0.6457093 -0.2581704 -1.9057019 43 O -2.3421273 -0.7004891 0.3161176 -0.3119899 -1.0752838 -0.0200330 0.6457093 0.2581704 -1.9057019 44 O -1.9606328 0.9049421 0.2622603 0.5400203 -3.0109407 0.2231901 0.4003309 -0.0921115 -1.2742350 45 O -1.9606328 -0.9049421 -0.2622603 -0.5400203 -3.0109407 0.2231901 -0.4003309 -0.0921115 -1.2742350 46 O -1.5665268 0.3568031 0.0476484 0.1977750 -1.2873513 -0.0899355 -0.2935437 0.1484592 -2.7617279 47 O -1.9606328 -0.9049421 0.2622603 -0.5400203 -3.0109407 -0.2231901 0.4003309 0.0921115 -1.2742350 48 O -2.3421273 -0.7004891 0.3161176 -0.3119899 -1.0752838 -0.0200330 0.6457093 0.2581704 -1.9057019 49 O -1.5665268 0.3568031 0.0476484 0.1977750 -1.2873513 -0.0899355 -0.2935437 0.1484592 -2.7617279 50 O -2.3421273 0.7004891 0.3161176 0.3119899 -1.0752838 0.0200330 0.6457093 -0.2581704 -1.9057019 51 O -1.9606328 0.9049421 -0.2622603 0.5400203 -3.0109407 -0.2231901 -0.4003309 0.0921115 -1.2742350 52 O -2.3421273 -0.7004891 -0.3161176 -0.3119899 -1.0752838 0.0200330 -0.6457093 -0.2581704 -1.9057019 53 O -1.9606328 0.9049421 -0.2622603 0.5400203 -3.0109407 -0.2231901 -0.4003309 0.0921115 -1.2742350 54 O -1.5665268 -0.3568031 -0.0476484 -0.1977750 -1.2873513 -0.0899355 0.2935437 0.1484592 -2.7617279 55 O -1.5665268 0.3568031 -0.0476484 0.1977750 -1.2873513 0.0899355 0.2935437 -0.1484592 -2.7617279 56 O -1.5665268 -0.3568031 0.0476484 -0.1977750 -1.2873513 0.0899355 -0.2935437 -0.1484592 -2.7617279 57 O -1.9606328 -0.9049421 -0.2622603 -0.5400203 -3.0109407 0.2231901 -0.4003309 -0.0921115 -1.2742350 58 O -1.9606328 0.9049421 0.2622603 0.5400203 -3.0109407 0.2231901 0.4003309 -0.0921115 -1.2742350 59 O -1.5665268 -0.3568031 -0.0476484 -0.1977750 -1.2873513 -0.0899355 0.2935437 0.1484592 -2.7617279 60 O -2.3421273 0.7004891 -0.3161176 0.3119899 -1.0752838 -0.0200330 -0.6457093 0.2581704 -1.9057019 61 O -2.3421273 0.7004891 -0.3161176 0.3119899 -1.0752838 -0.0200330 -0.6457093 0.2581704 -1.9057019 62 O -1.9606328 -0.9049421 0.2622603 -0.5400203 -3.0109407 -0.2231901 0.4003309 0.0921115 -1.2742350 63 O -1.5665268 0.3568031 -0.0476484 0.1977750 -1.2873513 0.0899355 0.2935437 -0.1484592 -2.7617279 64 O -1.5665268 -0.3568031 0.0476484 -0.1977750 -1.2873513 0.0899355 -0.2935437 -0.1484592 -2.7617279 ---------------------------------------------------------------------------- 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 ... [ 5 3 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.38, Number of G-points: 289, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 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 0.456 ( 0.000 0.000 0.000) 0.000 0.636 ( 0.000 0.000 0.000) 0.000 0.729 ( 0.000 0.000 0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 1.042 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.168 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.211 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.473 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.878 ( 0.000 0.000 0.000) 0.000 2.956 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 4.050 ( 0.000 0.000 0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.301 ( 0.000 0.000 0.000) 0.000 4.378 ( 0.000 0.000 0.000) 0.000 4.398 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.440 ( 0.000 0.000 0.000) 0.000 4.496 ( 0.000 0.000 0.000) 0.000 4.558 ( 0.000 0.000 0.000) 0.000 4.562 ( 0.000 0.000 0.000) 0.000 4.648 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 4.750 ( 0.000 0.000 0.000) 0.000 4.761 ( 0.000 0.000 0.000) 0.000 4.793 ( 0.000 0.000 0.000) 0.000 4.795 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 4.941 ( 0.000 0.000 0.000) 0.000 4.961 ( 0.000 0.000 0.000) 0.000 4.991 ( 0.000 0.000 0.000) 0.000 5.136 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.209 ( 0.000 0.000 0.000) 0.000 5.220 ( 0.000 0.000 0.000) 0.000 5.249 ( 0.000 0.000 0.000) 0.000 5.252 ( 0.000 0.000 0.000) 0.000 5.287 ( 0.000 0.000 0.000) 0.000 5.483 ( 0.000 0.000 0.000) 0.000 5.526 ( 0.000 0.000 0.000) 0.000 5.936 ( 0.000 0.000 0.000) 0.000 6.015 ( 0.000 0.000 0.000) 0.000 6.098 ( 0.000 0.000 0.000) 0.000 6.100 ( 0.000 0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 6.195 ( 0.000 0.000 0.000) 0.000 6.394 ( 0.000 0.000 0.000) 0.000 6.431 ( 0.000 0.000 0.000) 0.000 6.460 ( 0.000 0.000 0.000) 0.000 6.491 ( 0.000 0.000 0.000) 0.000 6.576 ( 0.000 0.000 0.000) 0.000 6.594 ( 0.000 0.000 0.000) 0.000 6.708 ( 0.000 0.000 0.000) 0.000 6.716 ( 0.000 0.000 0.000) 0.000 6.751 ( 0.000 0.000 0.000) 0.000 6.768 ( 0.000 0.000 0.000) 0.000 6.841 ( 0.000 0.000 0.000) 0.000 6.869 ( 0.000 0.000 0.000) 0.000 6.889 ( 0.000 0.000 0.000) 0.000 6.966 ( 0.000 0.000 0.000) 0.000 7.135 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 7.365 ( 0.000 0.000 0.000) 0.000 7.453 ( 0.000 0.000 0.000) 0.000 7.548 ( 0.000 0.000 0.000) 0.000 7.551 ( 0.000 0.000 0.000) 0.000 7.564 ( 0.000 0.000 0.000) 0.000 7.639 ( 0.000 0.000 0.000) 0.000 7.644 ( 0.000 0.000 0.000) 0.000 7.666 ( 0.000 0.000 0.000) 0.000 7.763 ( 0.000 0.000 0.000) 0.000 7.854 ( 0.000 0.000 0.000) 0.000 7.872 ( 0.000 0.000 0.000) 0.000 8.058 ( 0.000 0.000 0.000) 0.000 8.150 ( 0.000 0.000 0.000) 0.000 8.226 ( 0.000 0.000 0.000) 0.000 8.716 ( 0.000 0.000 0.000) 0.000 8.719 ( 0.000 0.000 0.000) 0.000 8.974 ( 0.000 0.000 0.000) 0.000 8.984 ( 0.000 0.000 0.000) 0.000 10.136 ( 0.000 0.000 0.000) 0.000 10.155 ( 0.000 0.000 0.000) 0.000 10.223 ( 0.000 0.000 0.000) 0.000 10.240 ( 0.000 0.000 0.000) 0.000 11.381 ( 0.000 0.000 0.000) 0.000 11.408 ( 0.000 0.000 0.000) 0.000 11.499 ( 0.000 0.000 0.000) 0.000 11.513 ( 0.000 0.000 0.000) 0.000 13.756 ( 0.000 0.000 0.000) 0.000 13.784 ( 0.000 0.000 0.000) 0.000 14.183 ( 0.000 0.000 0.000) 0.000 14.212 ( 0.000 0.000 0.000) 0.000 14.241 ( 0.000 0.000 0.000) 0.000 14.259 ( 0.000 0.000 0.000) 0.000 14.283 ( 0.000 0.000 0.000) 0.000 14.346 ( 0.000 0.000 0.000) 0.000 15.238 ( 0.000 0.000 0.000) 0.000 15.247 ( 0.000 0.000 0.000) 0.000 15.465 ( 0.000 0.000 0.000) 0.000 15.471 ( 0.000 0.000 0.000) 0.000 15.554 ( 0.000 0.000 0.000) 0.000 15.569 ( 0.000 0.000 0.000) 0.000 15.676 ( 0.000 0.000 0.000) 0.000 15.721 ( 0.000 0.000 0.000) 0.000 18.283 ( 0.000 0.000 0.000) 0.000 18.416 ( 0.000 0.000 0.000) 0.000 18.555 ( 0.000 0.000 0.000) 0.000 18.728 ( 0.000 0.000 0.000) 0.000 18.867 ( 0.000 0.000 0.000) 0.000 19.320 ( 0.000 0.000 0.000) 0.000 19.383 ( 0.000 0.000 0.000) 0.000 19.991 ( 0.000 0.000 0.000) 0.000 20.005 ( 0.000 0.000 0.000) 0.000 20.141 ( 0.000 0.000 0.000) 0.000 20.172 ( 0.000 0.000 0.000) 0.000 20.587 ( 0.000 0.000 0.000) 0.000 21.104 ( 0.000 0.000 0.000) 0.000 21.174 ( 0.000 0.000 0.000) 0.000 21.245 ( 0.000 0.000 0.000) 0.000 21.299 ( 0.000 0.000 0.000) 0.000 22.403 ( 0.000 0.000 0.000) 0.000 22.441 ( 0.000 0.000 0.000) 0.000 22.465 ( 0.000 0.000 0.000) 0.000 22.470 ( 0.000 0.000 0.000) 0.000 22.821 ( 0.000 0.000 0.000) 0.000 22.823 ( 0.000 0.000 0.000) 0.000 22.889 ( 0.000 0.000 0.000) 0.000 22.902 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.198 ( 10.422 0.000 0.000) 10.422 0.305 ( 15.358 0.000 0.000) 15.358 0.504 ( 19.392 0.000 0.000) 19.392 0.609 ( 4.569 0.000 0.000) 4.569 0.702 ( 5.811 0.000 0.000) 5.811 0.846 ( 14.575 0.000 0.000) 14.575 0.915 ( 2.691 0.000 0.000) 2.691 0.984 ( -4.813 0.000 0.000) 4.813 1.055 ( -8.953 0.000 0.000) 8.953 1.086 ( -1.787 0.000 0.000) 1.787 1.194 ( -0.994 0.000 0.000) 0.994 1.204 ( 3.153 0.000 0.000) 3.153 1.278 ( 6.948 0.000 0.000) 6.948 1.327 ( 0.186 0.000 0.000) 0.186 1.369 ( -1.969 0.000 0.000) 1.969 1.386 ( 1.845 0.000 0.000) 1.845 1.441 ( -3.033 0.000 0.000) 3.033 1.477 ( -1.385 0.000 0.000) 1.385 1.496 ( -0.929 0.000 0.000) 0.929 1.527 ( 4.204 0.000 0.000) 4.204 1.573 ( 1.440 0.000 0.000) 1.440 1.589 ( 0.294 0.000 0.000) 0.294 1.597 ( 1.474 0.000 0.000) 1.474 1.653 ( 3.649 0.000 0.000) 3.649 1.679 ( 3.513 0.000 0.000) 3.513 1.684 ( -0.625 0.000 0.000) 0.625 1.717 ( -5.948 0.000 0.000) 5.948 1.806 ( -2.216 0.000 0.000) 2.216 1.867 ( -3.234 0.000 0.000) 3.234 1.888 ( 4.026 0.000 0.000) 4.026 1.905 ( -3.827 0.000 0.000) 3.827 1.938 ( -2.015 0.000 0.000) 2.015 1.978 ( 0.480 0.000 0.000) 0.480 2.013 ( -0.834 0.000 0.000) 0.834 2.023 ( 3.606 0.000 0.000) 3.606 2.070 ( -3.694 0.000 0.000) 3.694 2.077 ( -3.968 0.000 0.000) 3.968 2.110 ( -2.983 0.000 0.000) 2.983 2.154 ( 1.686 0.000 0.000) 1.686 2.215 ( 1.626 0.000 0.000) 1.626 2.228 ( -0.217 0.000 0.000) 0.217 2.261 ( 4.551 0.000 0.000) 4.551 2.274 ( -0.879 0.000 0.000) 0.879 2.285 ( -1.421 0.000 0.000) 1.421 2.313 ( 0.285 0.000 0.000) 0.285 2.353 ( -1.206 0.000 0.000) 1.206 2.418 ( -4.855 0.000 0.000) 4.855 2.450 ( -3.301 0.000 0.000) 3.301 2.496 ( 3.999 0.000 0.000) 3.999 2.510 ( 2.011 0.000 0.000) 2.011 2.576 ( -2.758 0.000 0.000) 2.758 2.587 ( -3.431 0.000 0.000) 3.431 2.679 ( 3.534 0.000 0.000) 3.534 2.740 ( -3.676 0.000 0.000) 3.676 2.765 ( -3.471 0.000 0.000) 3.471 2.797 ( -0.314 0.000 0.000) 0.314 2.819 ( 2.545 0.000 0.000) 2.545 2.845 ( -0.736 0.000 0.000) 0.736 3.037 ( 6.287 0.000 0.000) 6.287 3.051 ( 8.433 0.000 0.000) 8.433 3.207 ( -1.584 0.000 0.000) 1.584 3.284 ( -5.819 0.000 0.000) 5.819 3.294 ( -9.957 0.000 0.000) 9.957 3.371 ( 6.254 0.000 0.000) 6.254 3.382 ( 7.358 0.000 0.000) 7.358 3.423 ( -0.942 0.000 0.000) 0.942 3.432 ( 0.652 0.000 0.000) 0.652 3.506 ( -0.619 0.000 0.000) 0.619 3.508 ( 0.454 0.000 0.000) 0.454 3.531 ( -0.486 0.000 0.000) 0.486 3.787 ( 1.097 0.000 0.000) 1.097 3.817 ( -0.747 0.000 0.000) 0.747 3.973 ( 1.278 0.000 0.000) 1.278 4.052 ( 0.395 0.000 0.000) 0.395 4.072 ( -4.287 0.000 0.000) 4.287 4.157 ( -2.200 0.000 0.000) 2.200 4.279 ( -5.983 0.000 0.000) 5.983 4.280 ( -0.824 0.000 0.000) 0.824 4.411 ( 0.943 0.000 0.000) 0.943 4.414 ( -2.197 0.000 0.000) 2.197 4.433 ( 0.368 0.000 0.000) 0.368 4.441 ( -4.613 0.000 0.000) 4.613 4.525 ( -6.078 0.000 0.000) 6.078 4.603 ( -2.044 0.000 0.000) 2.044 4.641 ( 3.645 0.000 0.000) 3.645 4.683 ( 2.220 0.000 0.000) 2.220 4.750 ( 1.401 0.000 0.000) 1.401 4.764 ( 1.101 0.000 0.000) 1.101 4.781 ( 1.223 0.000 0.000) 1.223 4.799 ( 0.228 0.000 0.000) 0.228 4.821 ( -1.863 0.000 0.000) 1.863 4.833 ( 3.377 0.000 0.000) 3.377 4.969 ( 1.417 0.000 0.000) 1.417 4.973 ( -0.810 0.000 0.000) 0.810 4.981 ( 1.515 0.000 0.000) 1.515 5.060 ( -4.460 0.000 0.000) 4.460 5.187 ( 0.028 0.000 0.000) 0.028 5.201 ( -0.458 0.000 0.000) 0.458 5.283 ( 2.410 0.000 0.000) 2.410 5.296 ( 8.393 0.000 0.000) 8.393 5.394 ( 11.468 0.000 0.000) 11.468 5.483 ( 0.076 0.000 0.000) 0.076 5.551 ( 1.974 0.000 0.000) 1.974 5.586 ( -5.432 0.000 0.000) 5.432 5.867 ( -4.122 0.000 0.000) 4.122 5.935 ( -5.066 0.000 0.000) 5.066 6.155 ( 0.036 0.000 0.000) 0.036 6.192 ( 5.217 0.000 0.000) 5.217 6.208 ( 6.904 0.000 0.000) 6.904 6.224 ( -4.411 0.000 0.000) 4.411 6.310 ( -13.721 0.000 0.000) 13.721 6.346 ( -7.992 0.000 0.000) 7.992 6.362 ( -0.647 0.000 0.000) 0.647 6.527 ( 8.360 0.000 0.000) 8.360 6.577 ( -7.924 0.000 0.000) 7.924 6.582 ( 0.631 0.000 0.000) 0.631 6.642 ( 0.234 0.000 0.000) 0.234 6.694 ( -0.638 0.000 0.000) 0.638 6.712 ( -1.263 0.000 0.000) 1.263 6.855 ( 3.934 0.000 0.000) 3.934 6.857 ( 1.583 0.000 0.000) 1.583 6.943 ( -1.258 0.000 0.000) 1.258 6.981 ( 4.762 0.000 0.000) 4.762 6.982 ( 4.375 0.000 0.000) 4.375 7.198 ( 5.255 0.000 0.000) 5.255 7.215 ( 5.664 0.000 0.000) 5.664 7.466 ( 1.726 0.000 0.000) 1.726 7.519 ( -3.416 0.000 0.000) 3.416 7.536 ( -1.442 0.000 0.000) 1.442 7.557 ( -0.653 0.000 0.000) 0.653 7.572 ( 1.610 0.000 0.000) 1.610 7.606 ( -2.377 0.000 0.000) 2.377 7.647 ( -1.859 0.000 0.000) 1.859 7.737 ( -2.266 0.000 0.000) 2.266 7.850 ( -0.390 0.000 0.000) 0.390 7.866 ( -1.466 0.000 0.000) 1.466 7.905 ( 2.791 0.000 0.000) 2.791 8.045 ( -1.328 0.000 0.000) 1.328 8.153 ( 0.362 0.000 0.000) 0.362 8.216 ( -1.070 0.000 0.000) 1.070 8.751 ( 3.388 0.000 0.000) 3.388 8.752 ( 3.275 0.000 0.000) 3.275 8.959 ( -1.599 0.000 0.000) 1.599 8.967 ( -1.763 0.000 0.000) 1.763 10.131 ( -0.381 0.000 0.000) 0.381 10.154 ( -0.221 0.000 0.000) 0.221 10.199 ( -2.224 0.000 0.000) 2.224 10.219 ( -1.957 0.000 0.000) 1.957 11.398 ( 1.623 0.000 0.000) 1.623 11.422 ( 1.363 0.000 0.000) 1.363 11.491 ( -0.781 0.000 0.000) 0.781 11.506 ( -0.727 0.000 0.000) 0.727 13.789 ( 3.392 0.000 0.000) 3.392 13.822 ( 3.838 0.000 0.000) 3.838 14.159 ( -4.837 0.000 0.000) 4.837 14.162 ( -7.426 0.000 0.000) 7.426 14.206 ( 2.085 0.000 0.000) 2.085 14.290 ( 0.154 0.000 0.000) 0.154 14.372 ( 1.260 0.000 0.000) 1.260 14.393 ( 2.374 0.000 0.000) 2.374 15.307 ( 6.187 0.000 0.000) 6.187 15.481 ( 0.986 0.000 0.000) 0.986 15.483 ( 1.825 0.000 0.000) 1.825 15.543 ( -1.362 0.000 0.000) 1.362 15.570 ( 0.199 0.000 0.000) 0.199 15.617 ( -3.539 0.000 0.000) 3.539 15.802 ( 5.789 0.000 0.000) 5.789 16.129 ( -3.411 0.000 0.000) 3.411 18.311 ( 2.826 0.000 0.000) 2.826 18.445 ( 2.929 0.000 0.000) 2.929 18.533 ( -2.297 0.000 0.000) 2.297 18.697 ( -3.140 0.000 0.000) 3.140 18.933 ( 6.522 0.000 0.000) 6.522 19.347 ( -3.803 0.000 0.000) 3.803 19.789 ( 2.352 0.000 0.000) 2.352 20.016 ( 1.133 0.000 0.000) 1.133 20.023 ( 3.105 0.000 0.000) 3.105 20.127 ( -1.452 0.000 0.000) 1.452 20.148 ( -2.767 0.000 0.000) 2.767 20.440 ( -13.092 0.000 0.000) 13.092 21.122 ( 1.824 0.000 0.000) 1.824 21.236 ( -1.011 0.000 0.000) 1.011 21.319 ( 1.453 0.000 0.000) 1.453 21.350 ( -0.119 0.000 0.000) 0.119 22.408 ( 0.504 0.000 0.000) 0.504 22.439 ( -0.181 0.000 0.000) 0.181 22.487 ( 2.042 0.000 0.000) 2.042 22.625 ( -1.798 0.000 0.000) 1.798 22.832 ( 0.917 0.000 0.000) 0.917 22.833 ( 1.142 0.000 0.000) 1.142 22.886 ( -0.359 0.000 0.000) 0.359 22.895 ( -0.647 0.000 0.000) 0.647 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 10.313 0.000 0.000) 10.313 0.562 ( 10.753 0.000 0.000) 10.753 0.570 ( -6.970 0.000 0.000) 6.970 0.667 ( 0.116 0.000 0.000) 0.116 0.802 ( 4.055 0.000 0.000) 4.055 0.875 ( -4.765 0.000 0.000) 4.765 0.913 ( -1.138 0.000 0.000) 1.138 0.980 ( -7.191 0.000 0.000) 7.191 1.012 ( 7.101 0.000 0.000) 7.101 1.110 ( 0.657 0.000 0.000) 0.657 1.253 ( 3.614 0.000 0.000) 3.614 1.271 ( 3.049 0.000 0.000) 3.049 1.316 ( -0.356 0.000 0.000) 0.356 1.369 ( -4.015 0.000 0.000) 4.015 1.407 ( 9.102 0.000 0.000) 9.102 1.426 ( 1.878 0.000 0.000) 1.878 1.447 ( 1.685 0.000 0.000) 1.685 1.455 ( -0.034 0.000 0.000) 0.034 1.528 ( 10.503 0.000 0.000) 10.503 1.532 ( -3.127 0.000 0.000) 3.127 1.593 ( -1.981 0.000 0.000) 1.981 1.603 ( 0.931 0.000 0.000) 0.931 1.622 ( 1.429 0.000 0.000) 1.429 1.654 ( 1.165 0.000 0.000) 1.165 1.673 ( -0.976 0.000 0.000) 0.976 1.700 ( -3.505 0.000 0.000) 3.505 1.729 ( 3.963 0.000 0.000) 3.963 1.786 ( 1.430 0.000 0.000) 1.430 1.830 ( -1.576 0.000 0.000) 1.576 1.830 ( -0.518 0.000 0.000) 0.518 1.888 ( -4.000 0.000 0.000) 4.000 1.937 ( -7.711 0.000 0.000) 7.711 1.960 ( 1.431 0.000 0.000) 1.431 1.983 ( -1.671 0.000 0.000) 1.671 2.009 ( 0.010 0.000 0.000) 0.010 2.038 ( -2.419 0.000 0.000) 2.419 2.064 ( 5.402 0.000 0.000) 5.402 2.125 ( 5.591 0.000 0.000) 5.591 2.190 ( 1.780 0.000 0.000) 1.780 2.202 ( -6.446 0.000 0.000) 6.446 2.217 ( -1.026 0.000 0.000) 1.026 2.239 ( -4.348 0.000 0.000) 4.348 2.261 ( 1.606 0.000 0.000) 1.606 2.291 ( -1.112 0.000 0.000) 1.112 2.318 ( -3.171 0.000 0.000) 3.171 2.318 ( -1.706 0.000 0.000) 1.706 2.344 ( 2.994 0.000 0.000) 2.994 2.391 ( -2.275 0.000 0.000) 2.275 2.514 ( -2.481 0.000 0.000) 2.481 2.519 ( -2.876 0.000 0.000) 2.876 2.567 ( 3.777 0.000 0.000) 3.777 2.593 ( 5.500 0.000 0.000) 5.500 2.653 ( -5.042 0.000 0.000) 5.042 2.688 ( -4.464 0.000 0.000) 4.464 2.743 ( 2.870 0.000 0.000) 2.870 2.782 ( -1.296 0.000 0.000) 1.296 2.891 ( 5.533 0.000 0.000) 5.533 2.914 ( 7.227 0.000 0.000) 7.227 3.045 ( -10.080 0.000 0.000) 10.080 3.086 ( -10.671 0.000 0.000) 10.671 3.173 ( 7.202 0.000 0.000) 7.202 3.228 ( 9.237 0.000 0.000) 9.237 3.267 ( -1.695 0.000 0.000) 1.695 3.372 ( -5.295 0.000 0.000) 5.295 3.447 ( 1.330 0.000 0.000) 1.330 3.476 ( -1.770 0.000 0.000) 1.770 3.501 ( -0.212 0.000 0.000) 0.212 3.514 ( -0.980 0.000 0.000) 0.980 3.542 ( 10.763 0.000 0.000) 10.763 3.563 ( 10.478 0.000 0.000) 10.478 3.739 ( -7.881 0.000 0.000) 7.881 3.745 ( -7.370 0.000 0.000) 7.370 4.011 ( 2.677 0.000 0.000) 2.677 4.023 ( 1.559 0.000 0.000) 1.559 4.057 ( -1.065 0.000 0.000) 1.065 4.094 ( -4.256 0.000 0.000) 4.256 4.216 ( 1.251 0.000 0.000) 1.251 4.301 ( 2.742 0.000 0.000) 2.742 4.317 ( -7.519 0.000 0.000) 7.519 4.363 ( -3.230 0.000 0.000) 3.230 4.426 ( -0.254 0.000 0.000) 0.254 4.443 ( -2.244 0.000 0.000) 2.244 4.446 ( 2.767 0.000 0.000) 2.767 4.519 ( -4.895 0.000 0.000) 4.895 4.721 ( 4.097 0.000 0.000) 4.097 4.757 ( 3.530 0.000 0.000) 3.530 4.764 ( 0.489 0.000 0.000) 0.489 4.772 ( -0.263 0.000 0.000) 0.263 4.783 ( -2.164 0.000 0.000) 2.164 4.789 ( -0.441 0.000 0.000) 0.441 4.817 ( 1.659 0.000 0.000) 1.659 4.864 ( -1.335 0.000 0.000) 1.335 4.979 ( 1.192 0.000 0.000) 1.192 4.984 ( 0.442 0.000 0.000) 0.442 4.997 ( -0.187 0.000 0.000) 0.187 5.000 ( -1.662 0.000 0.000) 1.662 5.224 ( 3.844 0.000 0.000) 3.844 5.248 ( 6.273 0.000 0.000) 6.273 5.292 ( -2.039 0.000 0.000) 2.039 5.413 ( -9.810 0.000 0.000) 9.810 5.450 ( 5.620 0.000 0.000) 5.620 5.488 ( 0.202 0.000 0.000) 0.202 5.615 ( 9.125 0.000 0.000) 9.125 5.636 ( 3.974 0.000 0.000) 3.974 5.846 ( 3.519 0.000 0.000) 3.519 5.863 ( -0.341 0.000 0.000) 0.341 6.014 ( -12.570 0.000 0.000) 12.570 6.017 ( -13.333 0.000 0.000) 13.333 6.200 ( 0.962 0.000 0.000) 0.962 6.224 ( -0.852 0.000 0.000) 0.852 6.294 ( 1.739 0.000 0.000) 1.739 6.298 ( 0.264 0.000 0.000) 0.264 6.387 ( 2.536 0.000 0.000) 2.536 6.453 ( -4.827 0.000 0.000) 4.827 6.602 ( 1.421 0.000 0.000) 1.421 6.630 ( -1.331 0.000 0.000) 1.331 6.706 ( 1.413 0.000 0.000) 1.413 6.715 ( 0.562 0.000 0.000) 0.562 6.735 ( 12.258 0.000 0.000) 12.258 6.886 ( -1.123 0.000 0.000) 1.123 6.893 ( 1.980 0.000 0.000) 1.980 6.942 ( 1.504 0.000 0.000) 1.504 6.965 ( -5.987 0.000 0.000) 5.987 6.989 ( -2.344 0.000 0.000) 2.344 7.304 ( 5.469 0.000 0.000) 5.469 7.344 ( 5.065 0.000 0.000) 5.065 7.443 ( -3.089 0.000 0.000) 3.089 7.486 ( -3.848 0.000 0.000) 3.848 7.522 ( 3.491 0.000 0.000) 3.491 7.545 ( -0.455 0.000 0.000) 0.455 7.558 ( -0.673 0.000 0.000) 0.673 7.600 ( -3.041 0.000 0.000) 3.041 7.628 ( 2.888 0.000 0.000) 2.888 7.686 ( -3.024 0.000 0.000) 3.024 7.842 ( -0.396 0.000 0.000) 0.396 7.843 ( -0.697 0.000 0.000) 0.697 7.961 ( 2.862 0.000 0.000) 2.862 8.010 ( -2.287 0.000 0.000) 2.287 8.165 ( 1.000 0.000 0.000) 1.000 8.190 ( -1.471 0.000 0.000) 1.471 8.831 ( 4.596 0.000 0.000) 4.596 8.832 ( 4.726 0.000 0.000) 4.726 8.911 ( -3.535 0.000 0.000) 3.535 8.915 ( -3.741 0.000 0.000) 3.741 10.130 ( 0.486 0.000 0.000) 0.486 10.155 ( -2.077 0.000 0.000) 2.077 10.155 ( 0.557 0.000 0.000) 0.557 10.179 ( -1.897 0.000 0.000) 1.897 11.435 ( 2.033 0.000 0.000) 2.033 11.454 ( 1.799 0.000 0.000) 1.799 11.469 ( -1.534 0.000 0.000) 1.534 11.485 ( -1.418 0.000 0.000) 1.418 13.881 ( 6.105 0.000 0.000) 6.105 13.921 ( 6.286 0.000 0.000) 6.286 14.014 ( -7.717 0.000 0.000) 7.717 14.047 ( -6.618 0.000 0.000) 6.618 14.249 ( 2.109 0.000 0.000) 2.109 14.280 ( -1.152 0.000 0.000) 1.152 14.400 ( 1.383 0.000 0.000) 1.383 14.415 ( 0.009 0.000 0.000) 0.009 15.424 ( 5.294 0.000 0.000) 5.294 15.501 ( -3.012 0.000 0.000) 3.012 15.509 ( 1.996 0.000 0.000) 1.996 15.529 ( 2.648 0.000 0.000) 2.648 15.556 ( -2.878 0.000 0.000) 2.878 15.566 ( -1.009 0.000 0.000) 1.009 15.921 ( 6.493 0.000 0.000) 6.493 16.039 ( -5.738 0.000 0.000) 5.738 18.383 ( 4.539 0.000 0.000) 4.539 18.470 ( -4.206 0.000 0.000) 4.206 18.521 ( 4.852 0.000 0.000) 4.852 18.617 ( -4.981 0.000 0.000) 4.981 19.086 ( 8.797 0.000 0.000) 8.797 19.242 ( -7.123 0.000 0.000) 7.123 19.875 ( 7.056 0.000 0.000) 7.056 20.042 ( -8.849 0.000 0.000) 8.849 20.047 ( 2.078 0.000 0.000) 2.078 20.090 ( -2.268 0.000 0.000) 2.268 20.098 ( 4.604 0.000 0.000) 4.604 20.210 ( -8.519 0.000 0.000) 8.519 21.165 ( 2.421 0.000 0.000) 2.421 21.207 ( -1.936 0.000 0.000) 1.936 21.339 ( 0.658 0.000 0.000) 0.658 21.347 ( -0.230 0.000 0.000) 0.230 22.420 ( 0.722 0.000 0.000) 0.722 22.433 ( -0.524 0.000 0.000) 0.524 22.533 ( 2.635 0.000 0.000) 2.635 22.583 ( -2.519 0.000 0.000) 2.519 22.854 ( 1.233 0.000 0.000) 1.233 22.857 ( 1.283 0.000 0.000) 1.283 22.874 ( -0.882 0.000 0.000) 0.882 22.879 ( -1.019 0.000 0.000) 1.019 ======================= Grid point 5 (4/24) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.171 ( 0.000 8.816 0.000) 8.816 0.269 ( 0.000 12.620 0.000) 12.620 0.357 ( 0.000 -8.137 0.000) 8.137 0.513 ( 0.000 -9.942 0.000) 9.942 0.550 ( 0.000 24.261 0.000) 24.261 0.765 ( 0.000 3.102 0.000) 3.102 0.850 ( 0.000 -3.899 0.000) 3.899 0.991 ( 0.000 -15.837 0.000) 15.837 1.084 ( 0.000 3.266 0.000) 3.266 1.150 ( 0.000 -2.620 0.000) 2.620 1.168 ( 0.000 4.555 0.000) 4.555 1.272 ( 0.000 -4.897 0.000) 4.897 1.317 ( 0.000 5.100 0.000) 5.100 1.343 ( 0.000 8.985 0.000) 8.985 1.376 ( 0.000 -0.732 0.000) 0.732 1.384 ( 0.000 7.303 0.000) 7.303 1.465 ( 0.000 -3.678 0.000) 3.678 1.489 ( 0.000 0.620 0.000) 0.620 1.499 ( 0.000 -0.399 0.000) 0.399 1.500 ( 0.000 -1.785 0.000) 1.785 1.539 ( 0.000 -0.067 0.000) 0.067 1.562 ( 0.000 6.004 0.000) 6.004 1.626 ( 0.000 -4.148 0.000) 4.148 1.650 ( 0.000 3.428 0.000) 3.428 1.657 ( 0.000 4.574 0.000) 4.574 1.671 ( 0.000 -2.665 0.000) 2.665 1.750 ( 0.000 -3.984 0.000) 3.984 1.774 ( 0.000 -6.136 0.000) 6.136 1.804 ( 0.000 -0.406 0.000) 0.406 1.839 ( 0.000 -1.861 0.000) 1.861 1.934 ( 0.000 -0.642 0.000) 0.642 1.956 ( 0.000 -2.967 0.000) 2.967 1.961 ( 0.000 -0.584 0.000) 0.584 2.003 ( 0.000 -6.017 0.000) 6.017 2.036 ( 0.000 3.703 0.000) 3.703 2.107 ( 0.000 -0.749 0.000) 0.749 2.107 ( 0.000 -0.546 0.000) 0.546 2.113 ( 0.000 -2.664 0.000) 2.664 2.127 ( 0.000 1.687 0.000) 1.687 2.168 ( 0.000 -2.676 0.000) 2.676 2.192 ( 0.000 0.829 0.000) 0.829 2.229 ( 0.000 -3.401 0.000) 3.401 2.331 ( 0.000 2.409 0.000) 2.409 2.355 ( 0.000 0.541 0.000) 0.541 2.360 ( 0.000 0.780 0.000) 0.780 2.390 ( 0.000 1.281 0.000) 1.281 2.462 ( 0.000 0.352 0.000) 0.352 2.474 ( 0.000 -0.650 0.000) 0.650 2.481 ( 0.000 1.250 0.000) 1.250 2.499 ( 0.000 0.045 0.000) 0.045 2.543 ( 0.000 -0.561 0.000) 0.561 2.599 ( 0.000 -3.273 0.000) 3.273 2.692 ( 0.000 4.618 0.000) 4.618 2.770 ( 0.000 -2.526 0.000) 2.526 2.822 ( 0.000 1.867 0.000) 1.867 2.842 ( 0.000 3.355 0.000) 3.355 2.862 ( 0.000 -1.541 0.000) 1.541 2.895 ( 0.000 -2.016 0.000) 2.016 2.980 ( 0.000 1.059 0.000) 1.059 2.982 ( 0.000 0.983 0.000) 0.983 3.253 ( 0.000 4.997 0.000) 4.997 3.298 ( 0.000 -0.491 0.000) 0.491 3.300 ( 0.000 -0.642 0.000) 0.642 3.352 ( 0.000 -3.672 0.000) 3.672 3.419 ( 0.000 2.177 0.000) 2.177 3.454 ( 0.000 2.449 0.000) 2.449 3.465 ( 0.000 -1.762 0.000) 1.762 3.475 ( 0.000 0.813 0.000) 0.813 3.483 ( 0.000 0.004 0.000) 0.004 3.508 ( 0.000 -2.337 0.000) 2.337 3.787 ( 0.000 1.538 0.000) 1.538 3.825 ( 0.000 -1.714 0.000) 1.714 4.014 ( 0.000 4.633 0.000) 4.633 4.122 ( 0.000 -4.747 0.000) 4.747 4.161 ( 0.000 4.103 0.000) 4.103 4.250 ( 0.000 -3.461 0.000) 3.461 4.315 ( 0.000 1.385 0.000) 1.385 4.354 ( 0.000 -1.945 0.000) 1.945 4.395 ( 0.000 0.213 0.000) 0.213 4.402 ( 0.000 -0.314 0.000) 0.314 4.457 ( 0.000 1.313 0.000) 1.313 4.484 ( 0.000 -1.090 0.000) 1.090 4.563 ( 0.000 0.341 0.000) 0.341 4.566 ( 0.000 0.124 0.000) 0.124 4.657 ( 0.000 0.770 0.000) 0.770 4.674 ( 0.000 -0.761 0.000) 0.761 4.726 ( 0.000 1.354 0.000) 1.354 4.753 ( 0.000 0.120 0.000) 0.120 4.757 ( 0.000 -0.287 0.000) 0.287 4.765 ( 0.000 -2.078 0.000) 2.078 4.822 ( 0.000 2.012 0.000) 2.012 4.855 ( 0.000 -0.827 0.000) 0.827 4.943 ( 0.000 0.239 0.000) 0.239 4.953 ( 0.000 -0.631 0.000) 0.631 5.130 ( 0.000 0.420 0.000) 0.420 5.136 ( 0.000 -0.083 0.000) 0.083 5.188 ( 0.000 0.911 0.000) 0.911 5.203 ( 0.000 -0.504 0.000) 0.504 5.217 ( 0.000 -0.014 0.000) 0.014 5.228 ( 0.000 -0.920 0.000) 0.920 5.277 ( 0.000 1.090 0.000) 1.090 5.289 ( 0.000 -0.031 0.000) 0.031 5.485 ( 0.000 0.415 0.000) 0.415 5.507 ( 0.000 -1.454 0.000) 1.454 5.973 ( 0.000 1.014 0.000) 1.014 5.999 ( 0.000 -1.298 0.000) 1.298 6.098 ( 0.000 -0.049 0.000) 0.049 6.098 ( 0.000 -0.110 0.000) 0.110 6.163 ( 0.000 1.100 0.000) 1.100 6.186 ( 0.000 -0.879 0.000) 0.879 6.465 ( 0.000 0.490 0.000) 0.490 6.471 ( 0.000 3.986 0.000) 3.986 6.480 ( 0.000 -0.851 0.000) 0.851 6.587 ( 0.000 -6.603 0.000) 6.603 6.601 ( 0.000 2.275 0.000) 2.275 6.660 ( 0.000 -3.057 0.000) 3.057 6.663 ( 0.000 6.032 0.000) 6.032 6.763 ( 0.000 3.599 0.000) 3.599 6.803 ( 0.000 1.230 0.000) 1.230 6.808 ( 0.000 -6.700 0.000) 6.700 6.829 ( 0.000 2.857 0.000) 2.857 6.863 ( 0.000 -0.729 0.000) 0.729 6.925 ( 0.000 -2.683 0.000) 2.683 6.936 ( 0.000 -2.321 0.000) 2.321 7.185 ( 0.000 4.505 0.000) 4.505 7.247 ( 0.000 5.813 0.000) 5.813 7.296 ( 0.000 -5.313 0.000) 5.313 7.371 ( 0.000 -5.684 0.000) 5.684 7.576 ( 0.000 1.806 0.000) 1.806 7.589 ( 0.000 1.186 0.000) 1.186 7.604 ( 0.000 3.296 0.000) 3.296 7.631 ( 0.000 -0.821 0.000) 0.821 7.633 ( 0.000 -0.539 0.000) 0.539 7.661 ( 0.000 -1.994 0.000) 1.994 7.789 ( 0.000 2.111 0.000) 2.111 7.834 ( 0.000 -1.824 0.000) 1.824 8.081 ( 0.000 1.840 0.000) 1.840 8.118 ( 0.000 -1.430 0.000) 1.430 8.168 ( 0.000 1.613 0.000) 1.613 8.206 ( 0.000 -1.720 0.000) 1.720 8.717 ( 0.000 0.068 0.000) 0.068 8.719 ( 0.000 -0.042 0.000) 0.042 8.976 ( 0.000 0.208 0.000) 0.208 8.981 ( 0.000 -0.213 0.000) 0.213 10.141 ( 0.000 0.402 0.000) 0.402 10.150 ( 0.000 -0.439 0.000) 0.439 10.228 ( 0.000 0.369 0.000) 0.369 10.236 ( 0.000 -0.351 0.000) 0.351 11.395 ( 0.000 0.350 0.000) 0.350 11.404 ( 0.000 -0.396 0.000) 0.396 11.503 ( 0.000 0.323 0.000) 0.323 11.510 ( 0.000 -0.277 0.000) 0.277 13.763 ( 0.000 0.613 0.000) 0.613 13.777 ( 0.000 -0.594 0.000) 0.594 14.195 ( 0.000 1.078 0.000) 1.078 14.223 ( 0.000 -1.383 0.000) 1.383 14.269 ( 0.000 0.792 0.000) 0.792 14.282 ( 0.000 -0.282 0.000) 0.282 14.345 ( 0.000 0.043 0.000) 0.043 14.346 ( 0.000 -0.050 0.000) 0.050 15.238 ( 0.000 0.032 0.000) 0.032 15.242 ( 0.000 -0.324 0.000) 0.324 15.467 ( 0.000 0.136 0.000) 0.136 15.470 ( 0.000 -0.131 0.000) 0.131 15.607 ( 0.000 3.291 0.000) 3.291 15.664 ( 0.000 0.305 0.000) 0.305 15.671 ( 0.000 -0.370 0.000) 0.370 15.683 ( 0.000 -3.289 0.000) 3.289 18.317 ( 0.000 2.925 0.000) 2.925 18.384 ( 0.000 -2.848 0.000) 2.848 18.598 ( 0.000 3.752 0.000) 3.752 18.685 ( 0.000 -3.781 0.000) 3.781 18.986 ( 0.000 10.197 0.000) 10.197 19.213 ( 0.000 -9.486 0.000) 9.486 19.995 ( 0.000 0.281 0.000) 0.281 20.002 ( 0.000 -0.329 0.000) 0.329 20.150 ( 0.000 0.768 0.000) 0.768 20.166 ( 0.000 -0.587 0.000) 0.587 20.509 ( 0.000 2.072 0.000) 2.072 20.559 ( 0.000 -2.315 0.000) 2.315 21.116 ( 0.000 1.158 0.000) 1.158 21.149 ( 0.000 -1.784 0.000) 1.784 21.265 ( 0.000 1.350 0.000) 1.350 21.289 ( 0.000 -0.883 0.000) 0.883 22.412 ( 0.000 0.782 0.000) 0.782 22.431 ( 0.000 -0.850 0.000) 0.850 22.466 ( 0.000 0.093 0.000) 0.093 22.469 ( 0.000 -0.124 0.000) 0.124 22.821 ( 0.000 0.044 0.000) 0.044 22.822 ( 0.000 -0.050 0.000) 0.050 22.905 ( 0.000 0.300 0.000) 0.300 22.912 ( 0.000 -0.315 0.000) 0.315 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 10.724 7.690 0.000) 13.197 0.455 ( 9.504 8.338 0.000) 12.644 0.568 ( 9.241 -3.745 0.000) 9.971 0.573 ( 6.086 -3.596 0.000) 7.069 0.642 ( 10.058 10.468 0.000) 14.517 0.832 ( 7.559 0.548 0.000) 7.579 0.874 ( 2.937 -2.705 0.000) 3.993 0.954 ( -1.377 -9.553 0.000) 9.652 1.105 ( -2.889 2.795 0.000) 4.020 1.128 ( 0.188 1.499 0.000) 1.511 1.179 ( 1.118 2.074 0.000) 2.356 1.225 ( 4.020 -1.173 0.000) 4.188 1.280 ( -1.259 3.395 0.000) 3.621 1.340 ( -0.093 -1.375 0.000) 1.378 1.379 ( -1.394 1.952 0.000) 2.399 1.385 ( -0.615 2.382 0.000) 2.461 1.418 ( -3.779 -2.628 0.000) 4.603 1.465 ( -2.073 0.119 0.000) 2.076 1.530 ( 2.081 -0.878 0.000) 2.259 1.549 ( 2.686 0.999 0.000) 2.865 1.560 ( 0.656 3.430 0.000) 3.492 1.579 ( 3.481 1.450 0.000) 3.771 1.613 ( -1.631 1.792 0.000) 2.424 1.654 ( 0.284 -0.944 0.000) 0.986 1.674 ( -2.150 -2.498 0.000) 3.296 1.690 ( 3.867 -2.361 0.000) 4.531 1.706 ( -0.795 1.421 0.000) 1.629 1.773 ( -1.420 -2.983 0.000) 3.304 1.847 ( 2.581 0.619 0.000) 2.655 1.894 ( 4.920 -0.626 0.000) 4.960 1.928 ( -0.294 0.010 0.000) 0.294 1.940 ( -1.987 -1.256 0.000) 2.351 1.967 ( 1.175 -1.833 0.000) 2.177 1.983 ( -2.474 -5.450 0.000) 5.985 2.021 ( -1.097 3.169 0.000) 3.353 2.069 ( -2.244 -0.105 0.000) 2.247 2.071 ( -3.126 -0.946 0.000) 3.266 2.084 ( -2.620 -1.812 0.000) 3.186 2.102 ( -2.215 0.682 0.000) 2.318 2.149 ( -1.823 -2.187 0.000) 2.847 2.192 ( -0.057 -2.261 0.000) 2.262 2.212 ( -1.460 -3.861 0.000) 4.128 2.306 ( -2.677 3.964 0.000) 4.783 2.329 ( -0.518 1.608 0.000) 1.689 2.358 ( -0.592 0.177 0.000) 0.618 2.387 ( -1.518 -0.731 0.000) 1.685 2.420 ( -4.534 0.138 0.000) 4.536 2.427 ( -5.184 -0.934 0.000) 5.268 2.499 ( 1.424 0.781 0.000) 1.624 2.522 ( 2.445 -0.131 0.000) 2.449 2.539 ( 1.330 2.008 0.000) 2.408 2.616 ( 2.405 -3.797 0.000) 4.494 2.672 ( -2.133 5.396 0.000) 5.802 2.764 ( -0.704 -2.998 0.000) 3.080 2.806 ( -1.755 1.921 0.000) 2.602 2.812 ( -0.021 0.317 0.000) 0.317 2.856 ( -1.567 1.352 0.000) 2.069 2.858 ( -3.225 2.478 0.000) 4.066 3.037 ( 6.375 -0.067 0.000) 6.375 3.038 ( 7.652 -0.427 0.000) 7.664 3.246 ( -5.606 2.363 0.000) 6.084 3.282 ( -8.825 -1.108 0.000) 8.894 3.322 ( -1.711 3.095 0.000) 3.537 3.368 ( 5.816 -1.095 0.000) 5.918 3.370 ( 5.645 0.259 0.000) 5.651 3.401 ( 0.016 -2.127 0.000) 2.127 3.459 ( 0.610 2.298 0.000) 2.377 3.508 ( -0.047 -1.524 0.000) 1.524 3.513 ( 0.500 0.287 0.000) 0.576 3.514 ( 0.215 -0.148 0.000) 0.261 3.795 ( 0.216 0.794 0.000) 0.823 3.815 ( -1.222 -0.824 0.000) 1.474 4.018 ( 0.384 3.812 0.000) 3.831 4.097 ( -1.999 -2.471 0.000) 3.178 4.109 ( -4.820 3.165 0.000) 5.766 4.160 ( -5.119 0.130 0.000) 5.121 4.281 ( -4.675 0.887 0.000) 4.759 4.289 ( -1.733 0.549 0.000) 1.818 4.402 ( -0.020 -0.405 0.000) 0.405 4.412 ( -0.624 -1.047 0.000) 1.219 4.421 ( -1.327 0.384 0.000) 1.382 4.437 ( -3.339 -0.604 0.000) 3.394 4.556 ( -5.164 2.402 0.000) 5.696 4.596 ( -2.775 -1.010 0.000) 2.953 4.642 ( 3.681 0.242 0.000) 3.689 4.659 ( 2.859 -1.409 0.000) 3.187 4.754 ( 1.538 0.438 0.000) 1.599 4.766 ( 1.135 -0.454 0.000) 1.223 4.785 ( 1.430 -0.149 0.000) 1.438 4.785 ( 1.440 -0.062 0.000) 1.442 4.831 ( -1.361 0.413 0.000) 1.422 4.834 ( 1.435 0.076 0.000) 1.437 4.966 ( 1.423 -0.089 0.000) 1.426 4.972 ( 1.428 -0.600 0.000) 1.549 5.011 ( -3.692 2.469 0.000) 4.442 5.050 ( -4.544 -1.103 0.000) 4.676 5.186 ( -0.052 -0.016 0.000) 0.055 5.192 ( -0.272 -0.556 0.000) 0.619 5.320 ( 3.032 3.155 0.000) 4.376 5.329 ( 7.548 2.328 0.000) 7.899 5.380 ( 10.152 -1.254 0.000) 10.229 5.433 ( 4.593 -7.095 0.000) 8.452 5.496 ( 1.681 1.360 0.000) 2.162 5.535 ( 3.016 -2.054 0.000) 3.649 5.894 ( -4.782 1.671 0.000) 5.066 5.924 ( -4.838 -1.058 0.000) 4.952 6.167 ( 0.160 1.057 0.000) 1.069 6.191 ( 4.675 -0.419 0.000) 4.694 6.196 ( 0.344 -1.167 0.000) 1.217 6.198 ( 5.698 -0.599 0.000) 5.730 6.295 ( -11.257 0.161 0.000) 11.258 6.306 ( -12.812 -0.488 0.000) 12.821 6.496 ( 2.495 3.759 0.000) 4.511 6.540 ( -3.820 -0.867 0.000) 3.917 6.550 ( -7.624 2.067 0.000) 7.899 6.616 ( 0.387 -4.369 0.000) 4.386 6.671 ( -3.779 4.173 0.000) 5.630 6.680 ( 0.809 2.912 0.000) 3.022 6.770 ( -0.514 -3.531 0.000) 3.568 6.785 ( -0.842 -5.749 0.000) 5.810 6.863 ( 0.576 8.141 0.000) 8.161 6.958 ( 6.409 2.944 0.000) 7.053 7.007 ( 7.520 -0.206 0.000) 7.523 7.019 ( 5.647 -3.377 0.000) 6.579 7.202 ( 0.713 4.319 0.000) 4.377 7.260 ( 2.028 4.137 0.000) 4.607 7.367 ( 0.649 -9.039 0.000) 9.062 7.379 ( 0.877 -5.706 0.000) 5.773 7.564 ( -0.576 2.091 0.000) 2.169 7.592 ( -1.220 1.197 0.000) 1.709 7.603 ( -1.731 0.221 0.000) 1.745 7.613 ( -0.468 -2.419 0.000) 2.463 7.645 ( 2.464 3.818 0.000) 4.544 7.714 ( 3.315 -2.586 0.000) 4.205 7.785 ( -0.034 1.344 0.000) 1.344 7.828 ( -0.538 -1.928 0.000) 2.002 8.050 ( -4.406 2.837 0.000) 5.240 8.059 ( -1.984 0.882 0.000) 2.171 8.166 ( -0.128 1.226 0.000) 1.233 8.198 ( -0.852 -1.509 0.000) 1.733 8.751 ( 3.347 0.031 0.000) 3.347 8.751 ( 3.287 -0.032 0.000) 3.287 8.962 ( -1.570 0.199 0.000) 1.583 8.966 ( -1.661 -0.130 0.000) 1.666 10.136 ( -0.363 0.426 0.000) 0.559 10.147 ( -0.291 -0.525 0.000) 0.600 10.206 ( -2.069 0.452 0.000) 2.118 10.215 ( -1.967 -0.359 0.000) 2.000 11.406 ( 1.301 0.539 0.000) 1.408 11.417 ( 1.323 -0.451 0.000) 1.398 11.496 ( -0.751 0.339 0.000) 0.823 11.503 ( -0.728 -0.283 0.000) 0.781 13.797 ( 3.505 0.718 0.000) 3.578 13.814 ( 3.727 -0.697 0.000) 3.792 14.169 ( -7.394 0.565 0.000) 7.415 14.173 ( -6.756 0.491 0.000) 6.774 14.221 ( 2.238 1.338 0.000) 2.608 14.258 ( 1.921 -2.101 0.000) 2.847 14.381 ( 1.220 0.511 0.000) 1.323 14.390 ( 1.984 -0.295 0.000) 2.006 15.332 ( 7.737 2.849 0.000) 8.245 15.448 ( 6.772 -6.850 0.000) 9.633 15.484 ( 1.801 0.106 0.000) 1.804 15.494 ( 3.760 -2.047 0.000) 4.281 15.571 ( -2.345 1.865 0.000) 2.996 15.605 ( -3.276 -1.132 0.000) 3.466 15.774 ( 5.685 -1.895 0.000) 5.992 15.793 ( 10.203 -7.372 0.000) 12.587 18.345 ( 2.855 2.958 0.000) 4.111 18.412 ( 2.914 -2.871 0.000) 4.091 18.575 ( -2.403 3.652 0.000) 4.372 18.658 ( -2.782 -3.564 0.000) 4.521 19.062 ( 7.325 10.962 0.000) 13.184 19.299 ( 6.606 -9.089 0.000) 11.236 19.993 ( -3.015 2.699 0.000) 4.047 20.012 ( 0.999 -0.403 0.000) 1.078 20.107 ( -10.726 6.366 0.000) 12.472 20.141 ( -2.964 -0.625 0.000) 3.029 20.161 ( -9.417 8.052 0.000) 12.390 20.364 ( -16.037 -7.087 0.000) 17.533 21.142 ( 1.958 1.914 0.000) 2.738 21.200 ( 0.979 -3.211 0.000) 3.357 21.309 ( 2.561 -0.836 0.000) 2.694 21.312 ( 1.612 -0.498 0.000) 1.687 22.416 ( 0.373 0.671 0.000) 0.768 22.431 ( 0.051 -0.690 0.000) 0.692 22.494 ( 2.312 0.818 0.000) 2.453 22.534 ( 3.307 -3.657 0.000) 4.931 22.829 ( 0.867 -0.009 0.000) 0.867 22.831 ( 0.848 -0.109 0.000) 0.855 22.898 ( -0.719 0.189 0.000) 0.744 22.899 ( -0.995 0.199 0.000) 1.015 ======================= Grid point 7 (6/24) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 2.203 7.535 0.000) 7.850 0.551 ( 1.988 2.891 0.000) 3.509 0.650 ( 4.879 0.918 0.000) 4.965 0.693 ( 3.046 -3.296 0.000) 4.488 0.761 ( 3.827 3.445 0.000) 5.149 0.850 ( -4.711 -2.291 0.000) 5.239 0.912 ( -1.429 0.460 0.000) 1.502 0.915 ( 0.113 -1.233 0.000) 1.238 1.130 ( -0.858 3.638 0.000) 3.738 1.139 ( 0.775 0.445 0.000) 0.894 1.252 ( 1.368 0.690 0.000) 1.533 1.253 ( 1.665 1.065 0.000) 1.977 1.351 ( -0.375 -4.575 0.000) 4.590 1.357 ( -1.131 -4.888 0.000) 5.017 1.377 ( 0.986 3.949 0.000) 4.071 1.396 ( 0.464 1.347 0.000) 1.424 1.424 ( 10.241 1.443 0.000) 10.343 1.468 ( 8.658 0.065 0.000) 8.658 1.557 ( -0.195 0.523 0.000) 0.559 1.563 ( -1.093 2.046 0.000) 2.319 1.572 ( 0.754 0.714 0.000) 1.039 1.592 ( -1.056 -2.005 0.000) 2.267 1.600 ( -0.053 -1.248 0.000) 1.249 1.622 ( -1.546 -1.894 0.000) 2.445 1.694 ( 2.328 1.632 0.000) 2.843 1.730 ( -2.689 -0.240 0.000) 2.700 1.747 ( 3.673 0.773 0.000) 3.754 1.768 ( 4.189 -1.832 0.000) 4.572 1.832 ( -3.578 2.590 0.000) 4.416 1.876 ( -5.652 -1.171 0.000) 5.772 1.891 ( -0.176 3.480 0.000) 3.485 1.934 ( -0.794 0.610 0.000) 1.001 1.973 ( -3.996 -0.086 0.000) 3.997 1.993 ( -3.246 0.753 0.000) 3.333 2.016 ( 5.107 -3.015 0.000) 5.931 2.035 ( 1.213 -4.248 0.000) 4.417 2.036 ( 0.180 2.216 0.000) 2.223 2.061 ( -1.635 -0.966 0.000) 1.899 2.098 ( 4.085 -3.120 0.000) 5.140 2.126 ( 0.296 -4.063 0.000) 4.074 2.183 ( -0.752 -3.906 0.000) 3.978 2.185 ( -1.001 -3.209 0.000) 3.362 2.269 ( -5.508 -0.316 0.000) 5.517 2.274 ( -6.649 -0.674 0.000) 6.683 2.304 ( -0.744 1.574 0.000) 1.741 2.322 ( -1.527 0.829 0.000) 1.738 2.355 ( -1.119 -1.694 0.000) 2.030 2.358 ( -1.686 -2.405 0.000) 2.938 2.537 ( 3.123 4.441 0.000) 5.429 2.578 ( 2.809 0.378 0.000) 2.835 2.591 ( 2.171 1.233 0.000) 2.497 2.610 ( -3.994 5.394 0.000) 6.712 2.664 ( 2.062 -3.297 0.000) 3.889 2.717 ( -3.991 -2.172 0.000) 4.544 2.770 ( -0.884 1.837 0.000) 2.039 2.774 ( -1.610 2.180 0.000) 2.710 2.899 ( 5.910 0.725 0.000) 5.954 2.912 ( 6.735 -0.291 0.000) 6.741 3.058 ( -10.222 1.093 0.000) 10.280 3.079 ( -10.392 -0.698 0.000) 10.416 3.186 ( 7.821 0.986 0.000) 7.883 3.209 ( 8.638 -1.191 0.000) 8.720 3.307 ( -2.709 2.763 0.000) 3.869 3.355 ( -4.762 -1.600 0.000) 5.024 3.467 ( 0.652 1.219 0.000) 1.382 3.477 ( -0.161 -0.036 0.000) 0.165 3.496 ( 1.572 0.127 0.000) 1.577 3.510 ( -0.246 -0.575 0.000) 0.626 3.555 ( 9.003 0.727 0.000) 9.032 3.562 ( 9.431 -0.052 0.000) 9.431 3.741 ( -7.247 0.125 0.000) 7.248 3.743 ( -7.121 -0.105 0.000) 7.121 4.021 ( 0.438 0.974 0.000) 1.068 4.052 ( 0.297 2.377 0.000) 2.395 4.059 ( -2.607 -2.298 0.000) 3.475 4.080 ( -2.579 0.355 0.000) 2.603 4.246 ( 1.431 2.265 0.000) 2.680 4.283 ( 0.589 -0.969 0.000) 1.134 4.345 ( -4.280 1.044 0.000) 4.405 4.360 ( -3.305 -0.448 0.000) 3.336 4.416 ( 0.160 -0.639 0.000) 0.659 4.417 ( -0.127 -0.511 0.000) 0.527 4.483 ( -1.121 1.822 0.000) 2.140 4.512 ( -3.759 -0.814 0.000) 3.846 4.726 ( 4.309 0.555 0.000) 4.344 4.742 ( 3.988 -0.876 0.000) 4.083 4.775 ( 0.808 0.888 0.000) 1.201 4.779 ( -0.276 0.400 0.000) 0.486 4.788 ( -0.772 -0.129 0.000) 0.782 4.801 ( -0.425 -0.794 0.000) 0.900 4.806 ( -0.421 1.224 0.000) 1.295 4.843 ( -1.573 -1.741 0.000) 2.346 4.981 ( 0.421 0.137 0.000) 0.443 4.984 ( -0.011 0.196 0.000) 0.196 4.988 ( 0.055 -0.556 0.000) 0.559 4.994 ( -1.341 -0.557 0.000) 1.452 5.228 ( 4.398 0.332 0.000) 4.410 5.238 ( 5.317 -0.589 0.000) 5.350 5.322 ( -2.733 2.291 0.000) 3.566 5.375 ( -5.614 -2.539 0.000) 6.161 5.477 ( 3.160 1.352 0.000) 3.438 5.490 ( 1.461 -0.017 0.000) 1.461 5.616 ( 8.024 0.196 0.000) 8.027 5.626 ( 5.376 -0.719 0.000) 5.423 5.854 ( 2.276 0.556 0.000) 2.343 5.862 ( 0.398 -0.192 0.000) 0.441 6.015 ( -12.609 0.057 0.000) 12.610 6.016 ( -12.925 -0.036 0.000) 12.925 6.204 ( 0.830 0.409 0.000) 0.925 6.216 ( -0.133 -0.636 0.000) 0.650 6.273 ( 1.452 -0.864 0.000) 1.690 6.278 ( 1.212 -1.047 0.000) 1.602 6.438 ( -1.832 2.773 0.000) 3.323 6.457 ( -3.458 0.397 0.000) 3.481 6.606 ( 5.290 -1.520 0.000) 5.505 6.641 ( 2.357 -3.726 0.000) 4.409 6.658 ( 0.082 4.187 0.000) 4.188 6.680 ( -0.908 2.748 0.000) 2.894 6.771 ( 0.031 -5.697 0.000) 5.697 6.773 ( -0.437 -5.702 0.000) 5.719 6.932 ( 6.224 9.256 0.000) 11.154 7.036 ( 2.290 3.498 0.000) 4.181 7.056 ( -3.432 4.469 0.000) 5.635 7.074 ( -0.199 3.210 0.000) 3.216 7.220 ( 3.072 -4.011 0.000) 5.052 7.295 ( -2.361 -5.883 0.000) 6.339 7.352 ( 1.946 -2.730 0.000) 3.352 7.390 ( -0.521 -4.839 0.000) 4.867 7.564 ( 0.365 0.997 0.000) 1.062 7.569 ( -0.661 0.579 0.000) 0.879 7.579 ( -0.114 1.417 0.000) 1.421 7.599 ( -1.217 -0.402 0.000) 1.281 7.692 ( 2.240 4.316 0.000) 4.862 7.728 ( -1.302 2.433 0.000) 2.759 7.798 ( 0.962 -2.476 0.000) 2.656 7.815 ( -0.829 -2.257 0.000) 2.405 8.004 ( -0.391 2.218 0.000) 2.252 8.021 ( -1.753 0.443 0.000) 1.808 8.166 ( 0.296 0.226 0.000) 0.373 8.179 ( -0.962 -0.837 0.000) 1.275 8.830 ( 4.436 -0.045 0.000) 4.436 8.830 ( 4.489 -0.083 0.000) 4.490 8.915 ( -3.360 0.241 0.000) 3.369 8.916 ( -3.462 0.068 0.000) 3.462 10.134 ( 0.381 0.388 0.000) 0.543 10.144 ( -0.028 -0.508 0.000) 0.509 10.166 ( -1.465 0.505 0.000) 1.549 10.175 ( -1.812 -0.345 0.000) 1.844 11.439 ( 1.833 0.339 0.000) 1.864 11.447 ( 1.580 -0.459 0.000) 1.645 11.475 ( -1.254 0.400 0.000) 1.316 11.483 ( -1.344 -0.258 0.000) 1.368 13.891 ( 6.154 0.882 0.000) 6.217 13.911 ( 6.239 -0.861 0.000) 6.298 14.024 ( -7.580 0.805 0.000) 7.622 14.040 ( -7.091 -0.626 0.000) 7.119 14.262 ( 1.733 1.070 0.000) 2.037 14.279 ( 0.080 -0.340 0.000) 0.349 14.398 ( 0.737 0.058 0.000) 0.739 14.407 ( 0.006 -0.634 0.000) 0.634 15.455 ( 4.602 2.725 0.000) 5.348 15.501 ( 2.167 -0.956 0.000) 2.369 15.522 ( -2.808 1.584 0.000) 3.223 15.529 ( 2.293 0.233 0.000) 2.304 15.549 ( -2.532 -0.721 0.000) 2.632 15.551 ( 0.738 -1.456 0.000) 1.632 15.875 ( 4.262 -2.577 0.000) 4.981 15.909 ( 1.447 -6.967 0.000) 7.116 18.419 ( 4.663 3.055 0.000) 5.575 18.487 ( 4.266 -2.633 0.000) 5.013 18.510 ( -3.816 3.076 0.000) 4.901 18.584 ( -4.815 -3.082 0.000) 5.717 19.228 ( 9.146 11.066 0.000) 14.357 19.358 ( -2.498 3.409 0.000) 4.226 19.842 ( -1.145 0.734 0.000) 1.361 19.970 ( -10.494 -6.815 0.000) 12.513 20.061 ( 0.621 0.515 0.000) 0.807 20.076 ( 2.291 -1.030 0.000) 2.512 20.105 ( -1.836 1.114 0.000) 2.148 20.152 ( -5.054 -3.635 0.000) 6.225 21.177 ( 1.595 1.052 0.000) 1.910 21.199 ( -0.697 -0.827 0.000) 1.081 21.333 ( 0.495 -0.410 0.000) 0.643 21.334 ( 0.392 -0.656 0.000) 0.765 22.424 ( 0.460 0.325 0.000) 0.563 22.431 ( -0.179 -0.219 0.000) 0.283 22.535 ( 1.784 0.400 0.000) 1.828 22.557 ( -0.393 -1.673 0.000) 1.719 22.850 ( 1.036 -0.253 0.000) 1.067 22.850 ( 0.974 -0.213 0.000) 0.997 22.881 ( -0.813 0.243 0.000) 0.848 22.882 ( -0.820 0.146 0.000) 0.833 ======================= Grid point 15 (7/24) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.205 ( 0.000 0.000 11.698) 11.698 0.292 ( 0.000 0.000 16.024) 16.024 0.566 ( 0.000 0.000 10.622) 10.622 0.627 ( 0.000 0.000 31.152) 31.152 0.741 ( 0.000 0.000 1.576) 1.576 0.871 ( 0.000 0.000 17.771) 17.771 0.927 ( 0.000 0.000 5.496) 5.496 1.025 ( 0.000 0.000 -1.774) 1.774 1.036 ( 0.000 0.000 -5.230) 5.230 1.160 ( 0.000 0.000 2.007) 2.007 1.195 ( 0.000 0.000 1.475) 1.475 1.204 ( 0.000 0.000 -0.586) 0.586 1.294 ( 0.000 0.000 -2.389) 2.389 1.338 ( 0.000 0.000 4.365) 4.365 1.360 ( 0.000 0.000 2.433) 2.433 1.428 ( 0.000 0.000 2.655) 2.655 1.461 ( 0.000 0.000 -3.465) 3.465 1.484 ( 0.000 0.000 1.748) 1.748 1.488 ( 0.000 0.000 -2.558) 2.558 1.540 ( 0.000 0.000 3.278) 3.278 1.549 ( 0.000 0.000 -2.512) 2.512 1.578 ( 0.000 0.000 6.592) 6.592 1.625 ( 0.000 0.000 -0.662) 0.662 1.648 ( 0.000 0.000 3.264) 3.264 1.662 ( 0.000 0.000 7.120) 7.120 1.708 ( 0.000 0.000 -1.155) 1.155 1.753 ( 0.000 0.000 -3.757) 3.757 1.769 ( 0.000 0.000 -1.191) 1.191 1.838 ( 0.000 0.000 -1.257) 1.257 1.860 ( 0.000 0.000 -0.809) 0.809 1.945 ( 0.000 0.000 -0.846) 0.846 1.948 ( 0.000 0.000 -2.128) 2.128 1.960 ( 0.000 0.000 -1.629) 1.629 1.993 ( 0.000 0.000 1.286) 1.286 2.058 ( 0.000 0.000 -4.578) 4.578 2.071 ( 0.000 0.000 3.500) 3.500 2.082 ( 0.000 0.000 -2.919) 2.919 2.116 ( 0.000 0.000 -2.717) 2.717 2.137 ( 0.000 0.000 -3.316) 3.316 2.145 ( 0.000 0.000 -4.384) 4.384 2.149 ( 0.000 0.000 0.920) 0.920 2.195 ( 0.000 0.000 -2.549) 2.549 2.292 ( 0.000 0.000 -0.707) 0.707 2.340 ( 0.000 0.000 -2.342) 2.342 2.349 ( 0.000 0.000 1.628) 1.628 2.406 ( 0.000 0.000 -2.725) 2.725 2.407 ( 0.000 0.000 -5.726) 5.726 2.416 ( 0.000 0.000 -3.577) 3.577 2.491 ( 0.000 0.000 0.997) 0.997 2.502 ( 0.000 0.000 0.808) 0.808 2.555 ( 0.000 0.000 -4.042) 4.042 2.627 ( 0.000 0.000 -1.807) 1.807 2.668 ( 0.000 0.000 4.353) 4.353 2.725 ( 0.000 0.000 -2.723) 2.723 2.750 ( 0.000 0.000 -4.873) 4.873 2.796 ( 0.000 0.000 -2.660) 2.660 2.864 ( 0.000 0.000 -1.253) 1.253 2.904 ( 0.000 0.000 5.069) 5.069 2.986 ( 0.000 0.000 2.597) 2.597 3.003 ( 0.000 0.000 2.809) 2.809 3.220 ( 0.000 0.000 2.320) 2.320 3.312 ( 0.000 0.000 0.681) 0.681 3.313 ( 0.000 0.000 0.503) 0.503 3.380 ( 0.000 0.000 -1.309) 1.309 3.383 ( 0.000 0.000 0.044) 0.044 3.407 ( 0.000 0.000 1.508) 1.508 3.482 ( 0.000 0.000 -0.006) 0.006 3.497 ( 0.000 0.000 0.106) 0.106 3.548 ( 0.000 0.000 3.523) 3.523 3.564 ( 0.000 0.000 2.325) 2.325 3.757 ( 0.000 0.000 -5.986) 5.986 3.807 ( 0.000 0.000 -7.247) 7.247 3.974 ( 0.000 0.000 3.112) 3.112 4.038 ( 0.000 0.000 -2.715) 2.715 4.086 ( 0.000 0.000 4.037) 4.037 4.271 ( 0.000 0.000 -2.838) 2.838 4.283 ( 0.000 0.000 7.617) 7.617 4.339 ( 0.000 0.000 -3.650) 3.650 4.410 ( 0.000 0.000 1.639) 1.639 4.458 ( 0.000 0.000 1.717) 1.717 4.565 ( 0.000 0.000 5.471) 5.471 4.572 ( 0.000 0.000 1.087) 1.087 4.581 ( 0.000 0.000 1.589) 1.589 4.616 ( 0.000 0.000 5.299) 5.299 4.700 ( 0.000 0.000 4.606) 4.606 4.710 ( 0.000 0.000 -0.332) 0.332 4.741 ( 0.000 0.000 3.517) 3.517 4.771 ( 0.000 0.000 2.832) 2.832 4.785 ( 0.000 0.000 -1.113) 1.113 4.789 ( 0.000 0.000 -0.447) 0.447 4.790 ( 0.000 0.000 4.448) 4.448 4.825 ( 0.000 0.000 -3.450) 3.450 4.960 ( 0.000 0.000 0.594) 0.594 4.966 ( 0.000 0.000 2.663) 2.663 5.001 ( 0.000 0.000 0.890) 0.890 5.129 ( 0.000 0.000 -0.810) 0.810 5.134 ( 0.000 0.000 -4.175) 4.175 5.140 ( 0.000 0.000 -5.949) 5.949 5.162 ( 0.000 0.000 -4.422) 4.422 5.195 ( 0.000 0.000 -4.813) 4.813 5.266 ( 0.000 0.000 0.182) 0.182 5.337 ( 0.000 0.000 2.769) 2.769 5.491 ( 0.000 0.000 0.512) 0.512 5.527 ( 0.000 0.000 -0.231) 0.231 5.925 ( 0.000 0.000 -1.303) 1.303 6.006 ( 0.000 0.000 -1.323) 1.323 6.030 ( 0.000 0.000 -5.057) 5.057 6.049 ( 0.000 0.000 -4.769) 4.769 6.201 ( 0.000 0.000 3.299) 3.299 6.217 ( 0.000 0.000 1.773) 1.773 6.424 ( 0.000 0.000 2.147) 2.147 6.450 ( 0.000 0.000 -1.160) 1.160 6.453 ( 0.000 0.000 2.297) 2.297 6.474 ( 0.000 0.000 -0.981) 0.981 6.570 ( 0.000 0.000 -1.167) 1.167 6.714 ( 0.000 0.000 -0.272) 0.272 6.731 ( 0.000 0.000 -1.043) 1.043 6.762 ( 0.000 0.000 3.256) 3.256 6.780 ( 0.000 0.000 2.563) 2.563 6.812 ( 0.000 0.000 2.803) 2.803 6.872 ( 0.000 0.000 1.291) 1.291 6.876 ( 0.000 0.000 3.452) 3.452 6.902 ( 0.000 0.000 1.581) 1.581 6.979 ( 0.000 0.000 -2.861) 2.861 7.141 ( 0.000 0.000 0.370) 0.370 7.168 ( 0.000 0.000 0.035) 0.035 7.378 ( 0.000 0.000 1.475) 1.475 7.422 ( 0.000 0.000 -3.089) 3.089 7.471 ( 0.000 0.000 -5.611) 5.611 7.510 ( 0.000 0.000 -5.040) 5.040 7.559 ( 0.000 0.000 -3.624) 3.624 7.658 ( 0.000 0.000 -0.888) 0.888 7.667 ( 0.000 0.000 2.324) 2.324 7.714 ( 0.000 0.000 5.296) 5.296 7.817 ( 0.000 0.000 4.992) 4.992 7.829 ( 0.000 0.000 -3.834) 3.834 7.850 ( 0.000 0.000 -0.259) 0.259 8.072 ( 0.000 0.000 0.953) 0.953 8.148 ( 0.000 0.000 -5.695) 5.695 8.308 ( 0.000 0.000 0.982) 0.982 8.731 ( 0.000 0.000 1.264) 1.264 8.731 ( 0.000 0.000 1.475) 1.475 8.961 ( 0.000 0.000 -1.286) 1.286 8.969 ( 0.000 0.000 -1.481) 1.481 10.192 ( 0.000 0.000 6.323) 6.323 10.205 ( 0.000 0.000 5.694) 5.694 10.321 ( 0.000 0.000 9.763) 9.763 10.338 ( 0.000 0.000 9.785) 9.785 11.340 ( 0.000 0.000 -4.685) 4.685 11.465 ( 0.000 0.000 -3.897) 3.897 11.466 ( 0.000 0.000 -5.085) 5.085 11.708 ( 0.000 0.000 -9.744) 9.744 13.796 ( 0.000 0.000 3.873) 3.873 13.804 ( 0.000 0.000 2.197) 2.197 14.140 ( 0.000 0.000 -3.591) 3.591 14.168 ( 0.000 0.000 -4.645) 4.645 14.246 ( 0.000 0.000 2.998) 2.998 14.308 ( 0.000 0.000 2.328) 2.328 14.312 ( 0.000 0.000 2.236) 2.236 14.469 ( 0.000 0.000 -1.980) 1.980 15.238 ( 0.000 0.000 -0.088) 0.088 15.247 ( 0.000 0.000 -0.034) 0.034 15.432 ( 0.000 0.000 -3.245) 3.245 15.440 ( 0.000 0.000 -3.160) 3.160 15.570 ( 0.000 0.000 1.618) 1.618 15.582 ( 0.000 0.000 1.358) 1.358 15.709 ( 0.000 0.000 -1.114) 1.114 15.922 ( 0.000 0.000 -3.363) 3.363 18.303 ( 0.000 0.000 2.048) 2.048 18.430 ( 0.000 0.000 1.685) 1.685 18.559 ( 0.000 0.000 0.481) 0.481 18.704 ( 0.000 0.000 -2.544) 2.544 18.869 ( 0.000 0.000 0.384) 0.384 19.257 ( 0.000 0.000 -10.929) 10.929 19.260 ( 0.000 0.000 -6.161) 6.161 19.794 ( 0.000 0.000 -17.601) 17.601 20.145 ( 0.000 0.000 12.838) 12.838 20.270 ( 0.000 0.000 12.204) 12.204 20.676 ( 0.000 0.000 7.856) 7.856 21.091 ( 0.000 0.000 -1.325) 1.325 21.101 ( 0.000 0.000 -0.872) 0.872 21.130 ( 0.000 0.000 -4.415) 4.415 21.228 ( 0.000 0.000 -1.694) 1.694 21.263 ( 0.000 0.000 -3.717) 3.717 22.444 ( 0.000 0.000 4.230) 4.230 22.480 ( 0.000 0.000 4.003) 4.003 22.507 ( 0.000 0.000 4.141) 4.141 22.516 ( 0.000 0.000 4.484) 4.484 22.817 ( 0.000 0.000 -0.651) 0.651 22.827 ( 0.000 0.000 0.385) 0.385 22.881 ( 0.000 0.000 -0.919) 0.919 23.008 ( 0.000 0.000 -2.679) 2.679 ======================= Grid point 16 (8/24) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( 6.696 0.000 7.578) 10.112 0.462 ( 10.724 0.000 11.176) 15.489 0.659 ( 2.057 0.000 6.505) 6.822 0.738 ( 6.685 0.000 19.363) 20.485 0.801 ( 7.827 0.000 3.500) 8.573 0.921 ( -0.287 0.000 3.127) 3.140 0.944 ( -3.167 0.000 -1.580) 3.539 0.961 ( 6.221 0.000 11.532) 13.103 1.089 ( 1.183 0.000 -0.779) 1.417 1.098 ( -3.955 0.000 4.631) 6.090 1.166 ( 4.499 0.000 -0.179) 4.502 1.257 ( 1.419 0.000 2.639) 2.996 1.299 ( 1.917 0.000 1.110) 2.215 1.329 ( 0.589 0.000 2.355) 2.427 1.385 ( -1.075 0.000 1.356) 1.730 1.405 ( -0.732 0.000 0.477) 0.874 1.461 ( -0.329 0.000 2.376) 2.398 1.482 ( 3.238 0.000 -1.314) 3.494 1.512 ( -1.148 0.000 0.016) 1.148 1.524 ( 1.658 0.000 -1.081) 1.979 1.566 ( -0.889 0.000 6.412) 6.474 1.596 ( 1.993 0.000 -0.028) 1.993 1.630 ( 1.054 0.000 -0.826) 1.339 1.670 ( 1.128 0.000 0.990) 1.501 1.674 ( 0.465 0.000 4.717) 4.740 1.694 ( -0.525 0.000 1.326) 1.426 1.719 ( -0.478 0.000 -0.425) 0.639 1.794 ( -0.314 0.000 -1.529) 1.560 1.830 ( -1.887 0.000 -2.944) 3.497 1.886 ( 2.936 0.000 -0.539) 2.985 1.909 ( -1.633 0.000 0.092) 1.635 1.957 ( 0.624 0.000 -1.883) 1.984 1.984 ( -2.124 0.000 2.338) 3.158 1.991 ( 3.506 0.000 -2.252) 4.167 2.026 ( -2.990 0.000 -3.064) 4.281 2.031 ( -3.434 0.000 2.390) 4.184 2.042 ( -1.567 0.000 -3.476) 3.813 2.065 ( -4.496 0.000 -3.384) 5.627 2.153 ( 3.033 0.000 -4.190) 5.173 2.162 ( 1.287 0.000 0.474) 1.372 2.205 ( 0.316 0.000 -2.116) 2.140 2.229 ( 3.891 0.000 -3.171) 5.020 2.277 ( -1.618 0.000 -0.485) 1.689 2.313 ( -2.740 0.000 0.509) 2.787 2.342 ( -0.509 0.000 0.396) 0.645 2.356 ( -3.031 0.000 -3.108) 4.341 2.395 ( -2.185 0.000 -0.858) 2.347 2.425 ( -0.649 0.000 -2.319) 2.409 2.514 ( 2.370 0.000 1.551) 2.832 2.516 ( 2.189 0.000 0.382) 2.222 2.531 ( -2.340 0.000 -4.025) 4.656 2.630 ( 2.629 0.000 -2.331) 3.513 2.633 ( -3.397 0.000 3.273) 4.717 2.718 ( 0.371 0.000 -4.215) 4.231 2.743 ( -0.545 0.000 -1.886) 1.963 2.773 ( -2.290 0.000 1.426) 2.698 2.839 ( -1.546 0.000 0.048) 1.546 2.904 ( -0.719 0.000 3.787) 3.855 3.019 ( 2.545 0.000 -2.058) 3.273 3.058 ( 5.717 0.000 -0.064) 5.717 3.236 ( -1.866 0.000 2.684) 3.269 3.273 ( -10.434 0.000 -0.911) 10.473 3.279 ( -4.034 0.000 0.114) 4.036 3.360 ( 4.843 0.000 -1.326) 5.021 3.385 ( 6.683 0.000 0.218) 6.686 3.407 ( 0.531 0.000 0.142) 0.549 3.495 ( 0.752 0.000 3.464) 3.545 3.520 ( 0.324 0.000 0.421) 0.532 3.541 ( -1.327 0.000 2.246) 2.608 3.553 ( -0.826 0.000 1.762) 1.946 3.762 ( -0.069 0.000 -5.103) 5.103 3.766 ( -1.898 0.000 -3.966) 4.397 3.981 ( 0.819 0.000 2.307) 2.448 4.019 ( -1.143 0.000 -1.353) 1.772 4.074 ( -1.171 0.000 2.937) 3.162 4.201 ( -4.013 0.000 5.190) 6.560 4.252 ( -1.892 0.000 -1.822) 2.626 4.274 ( -4.686 0.000 -1.046) 4.801 4.385 ( -4.344 0.000 2.022) 4.792 4.393 ( -4.034 0.000 -1.447) 4.286 4.509 ( -1.751 0.000 5.678) 5.942 4.569 ( -1.848 0.000 6.522) 6.779 4.612 ( -3.256 0.000 5.562) 6.445 4.645 ( 2.975 0.000 1.982) 3.575 4.655 ( 3.363 0.000 1.215) 3.576 4.690 ( -1.485 0.000 0.202) 1.499 4.749 ( 1.117 0.000 1.393) 1.786 4.786 ( -0.064 0.000 0.254) 0.262 4.795 ( 1.196 0.000 2.822) 3.065 4.809 ( 1.645 0.000 0.575) 1.743 4.810 ( 1.785 0.000 3.098) 3.576 4.865 ( 2.061 0.000 1.735) 2.694 4.960 ( -0.634 0.000 -1.438) 1.572 4.963 ( -0.267 0.000 0.390) 0.472 4.979 ( -0.274 0.000 0.044) 0.278 5.049 ( -4.717 0.000 -1.652) 4.998 5.147 ( 0.283 0.000 -3.544) 3.556 5.160 ( 0.610 0.000 -3.910) 3.957 5.224 ( 5.272 0.000 -4.870) 7.177 5.308 ( 4.602 0.000 -0.086) 4.603 5.327 ( 8.076 0.000 -7.678) 11.144 5.473 ( 5.194 0.000 -3.778) 6.423 5.498 ( 0.720 0.000 0.971) 1.209 5.560 ( 3.514 0.000 -0.216) 3.521 5.855 ( -3.699 0.000 -1.203) 3.890 5.920 ( -5.176 0.000 -2.103) 5.587 6.114 ( 3.915 0.000 -3.546) 5.282 6.161 ( 5.313 0.000 -3.782) 6.522 6.204 ( 0.272 0.000 0.655) 0.709 6.221 ( 0.156 0.000 -0.370) 0.401 6.298 ( -12.707 0.000 -0.808) 12.733 6.307 ( -10.265 0.000 -1.353) 10.354 6.410 ( -0.378 0.000 4.324) 4.341 6.540 ( 6.463 0.000 1.419) 6.617 6.592 ( 0.322 0.000 -1.875) 1.902 6.604 ( -5.654 0.000 2.311) 6.108 6.677 ( -2.176 0.000 5.769) 6.166 6.682 ( -1.056 0.000 0.383) 1.123 6.842 ( -2.087 0.000 6.486) 6.813 6.877 ( 4.223 0.000 2.096) 4.715 6.884 ( 1.409 0.000 2.815) 3.148 6.914 ( 1.194 0.000 -2.111) 2.425 6.972 ( 3.171 0.000 -0.878) 3.290 6.989 ( 3.183 0.000 0.110) 3.185 7.185 ( 3.687 0.000 -0.677) 3.748 7.228 ( 6.628 0.000 0.886) 6.687 7.426 ( 1.276 0.000 -3.660) 3.876 7.441 ( 0.164 0.000 -4.395) 4.398 7.501 ( 1.842 0.000 -4.252) 4.633 7.522 ( 1.904 0.000 -4.379) 4.775 7.564 ( -1.522 0.000 0.021) 1.522 7.639 ( -2.376 0.000 0.269) 2.391 7.671 ( -3.322 0.000 3.147) 4.576 7.720 ( 4.827 0.000 -5.275) 7.150 7.754 ( -3.352 0.000 0.833) 3.453 7.841 ( -0.941 0.000 -0.923) 1.318 7.902 ( 3.918 0.000 0.816) 4.003 8.059 ( -1.365 0.000 0.983) 1.682 8.145 ( -0.150 0.000 -4.057) 4.060 8.253 ( -3.922 0.000 2.229) 4.511 8.759 ( 2.960 0.000 1.072) 3.149 8.761 ( 2.994 0.000 0.965) 3.146 8.948 ( -1.451 0.000 -1.148) 1.850 8.955 ( -1.575 0.000 -1.296) 2.040 10.193 ( 0.269 0.000 6.914) 6.919 10.215 ( 0.886 0.000 6.998) 7.054 10.297 ( -2.276 0.000 9.781) 10.042 10.334 ( -1.323 0.000 9.942) 10.030 11.354 ( 1.453 0.000 -4.822) 5.037 11.445 ( -2.158 0.000 -4.521) 5.010 11.455 ( -1.016 0.000 -4.100) 4.224 11.525 ( -7.688 0.000 0.252) 7.692 13.817 ( 2.813 0.000 3.064) 4.159 13.837 ( 3.461 0.000 1.770) 3.887 14.117 ( -2.740 0.000 -3.159) 4.182 14.126 ( -4.587 0.000 -3.083) 5.527 14.248 ( 0.617 0.000 3.181) 3.241 14.310 ( -0.359 0.000 1.784) 1.820 14.363 ( 2.936 0.000 -0.136) 2.939 14.420 ( -1.792 0.000 0.818) 1.970 15.289 ( 4.717 0.000 -1.525) 4.958 15.428 ( 3.367 0.000 -6.938) 7.712 15.442 ( 0.699 0.000 -3.737) 3.802 15.478 ( 4.491 0.000 -8.353) 9.483 15.568 ( -0.242 0.000 2.196) 2.209 15.586 ( 0.402 0.000 1.317) 1.377 15.750 ( 4.963 0.000 -2.890) 5.743 15.967 ( 2.185 0.000 -7.946) 8.241 18.329 ( 2.716 0.000 1.949) 3.343 18.458 ( 2.835 0.000 1.585) 3.248 18.539 ( -2.125 0.000 0.668) 2.228 18.687 ( -2.166 0.000 -1.212) 2.482 18.912 ( 4.581 0.000 -1.790) 4.918 19.230 ( -2.794 0.000 -10.172) 10.549 19.404 ( 10.251 0.000 -15.941) 18.953 19.776 ( -2.109 0.000 -18.654) 18.773 20.153 ( 0.825 0.000 12.655) 12.682 20.254 ( -1.550 0.000 12.107) 12.205 20.586 ( -7.533 0.000 11.321) 13.598 20.699 ( -18.902 0.000 21.483) 28.615 21.107 ( 1.564 0.000 -1.607) 2.242 21.217 ( -1.185 0.000 -1.895) 2.235 21.232 ( 2.031 0.000 -8.454) 8.694 21.280 ( 0.490 0.000 -5.234) 5.257 22.449 ( 0.505 0.000 4.215) 4.245 22.479 ( -0.170 0.000 3.993) 3.997 22.535 ( 2.188 0.000 4.636) 5.127 22.603 ( 4.317 0.000 0.599) 4.359 22.823 ( 0.019 0.000 -0.071) 0.074 22.827 ( 0.962 0.000 -0.582) 1.125 22.878 ( -0.281 0.000 -0.826) 0.873 22.942 ( -4.170 0.000 0.616) 4.216 ======================= Grid point 17 (9/24) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 9.195 0.000 4.096) 10.066 0.595 ( -7.421 0.000 3.289) 8.117 0.625 ( 6.617 0.000 6.347) 9.169 0.730 ( -4.691 0.000 4.282) 6.352 0.894 ( 0.922 0.000 6.220) 6.288 0.925 ( -2.542 0.000 5.433) 5.998 0.958 ( 3.847 0.000 6.150) 7.254 1.006 ( 8.226 0.000 0.157) 8.227 1.056 ( -5.018 0.000 4.740) 6.903 1.132 ( -2.434 0.000 2.556) 3.529 1.247 ( 1.590 0.000 -1.314) 2.062 1.255 ( 1.800 0.000 0.624) 1.905 1.330 ( -0.151 0.000 1.943) 1.949 1.350 ( -2.115 0.000 -1.370) 2.519 1.395 ( 2.814 0.000 0.974) 2.978 1.457 ( -3.663 0.000 -2.104) 4.224 1.489 ( 5.276 0.000 3.657) 6.420 1.499 ( 4.941 0.000 5.283) 7.234 1.543 ( 2.074 0.000 2.416) 3.184 1.570 ( 1.568 0.000 -0.483) 1.641 1.585 ( 6.933 0.000 7.655) 10.328 1.627 ( 1.319 0.000 0.334) 1.360 1.658 ( 1.729 0.000 -0.153) 1.736 1.663 ( -0.239 0.000 1.494) 1.513 1.694 ( -0.870 0.000 2.619) 2.760 1.713 ( -2.119 0.000 -2.424) 3.219 1.717 ( 4.361 0.000 1.166) 4.514 1.776 ( 0.005 0.000 0.247) 0.247 1.812 ( 2.009 0.000 -1.051) 2.268 1.850 ( -2.576 0.000 0.255) 2.588 1.894 ( -6.805 0.000 3.459) 7.634 1.925 ( -6.529 0.000 -0.985) 6.602 1.966 ( 1.087 0.000 0.751) 1.321 1.989 ( -0.491 0.000 -1.624) 1.697 1.991 ( -1.567 0.000 0.835) 1.776 2.007 ( -1.606 0.000 -2.505) 2.975 2.039 ( 7.192 0.000 -1.941) 7.449 2.092 ( 6.359 0.000 -2.952) 7.011 2.186 ( 1.011 0.000 -0.825) 1.305 2.191 ( -6.845 0.000 -1.239) 6.956 2.199 ( -1.054 0.000 -2.013) 2.273 2.216 ( 3.065 0.000 -3.330) 4.526 2.232 ( -6.538 0.000 -1.766) 6.772 2.263 ( -1.406 0.000 -2.956) 3.273 2.312 ( 0.054 0.000 0.627) 0.629 2.342 ( -2.657 0.000 1.128) 2.887 2.356 ( 2.231 0.000 0.444) 2.275 2.395 ( -1.692 0.000 -0.277) 1.714 2.491 ( -0.693 0.000 -1.991) 2.108 2.527 ( -3.394 0.000 0.870) 3.504 2.581 ( 4.058 0.000 0.902) 4.157 2.619 ( 4.333 0.000 1.817) 4.698 2.655 ( -2.609 0.000 -0.131) 2.613 2.705 ( -3.747 0.000 1.646) 4.093 2.740 ( 2.179 0.000 -1.681) 2.752 2.761 ( 1.195 0.000 -0.583) 1.329 2.859 ( 4.197 0.000 -2.667) 4.973 2.902 ( 2.124 0.000 -0.936) 2.321 2.979 ( -7.198 0.000 -5.779) 9.231 3.029 ( -9.893 0.000 -5.051) 11.108 3.206 ( 3.774 0.000 2.577) 4.569 3.228 ( 7.413 0.000 0.090) 7.413 3.275 ( -1.607 0.000 0.591) 1.713 3.356 ( -4.974 0.000 -1.293) 5.139 3.469 ( 2.965 0.000 -0.825) 3.077 3.506 ( -1.824 0.000 1.665) 2.470 3.510 ( 0.215 0.000 -0.247) 0.327 3.513 ( 1.235 0.000 -1.139) 1.680 3.549 ( 7.021 0.000 2.489) 7.449 3.571 ( 6.659 0.000 1.828) 6.906 3.700 ( -6.534 0.000 -3.312) 7.326 3.715 ( -5.692 0.000 -2.671) 6.287 4.009 ( 2.042 0.000 0.922) 2.240 4.034 ( 3.436 0.000 2.026) 3.989 4.047 ( -1.677 0.000 0.612) 1.785 4.122 ( -4.773 0.000 3.372) 5.844 4.219 ( -0.019 0.000 0.289) 0.290 4.243 ( 1.329 0.000 -2.171) 2.546 4.281 ( -5.819 0.000 -1.474) 6.002 4.299 ( -4.254 0.000 -1.746) 4.599 4.508 ( 1.206 0.000 7.109) 7.211 4.550 ( -3.019 0.000 7.674) 8.247 4.567 ( 1.321 0.000 5.802) 5.950 4.609 ( -2.838 0.000 4.427) 5.259 4.720 ( 2.865 0.000 -0.232) 2.875 4.755 ( -0.813 0.000 -0.383) 0.898 4.762 ( 4.711 0.000 0.736) 4.768 4.792 ( 1.013 0.000 2.185) 2.408 4.817 ( -0.956 0.000 3.628) 3.752 4.819 ( -0.834 0.000 3.174) 3.282 4.828 ( 1.904 0.000 1.219) 2.261 4.870 ( -1.579 0.000 1.627) 2.267 4.950 ( 0.850 0.000 -2.463) 2.605 4.955 ( -0.164 0.000 -2.066) 2.073 4.977 ( -2.518 0.000 -2.472) 3.529 4.979 ( -1.146 0.000 -1.973) 2.282 5.191 ( 4.318 0.000 -3.072) 5.299 5.222 ( 6.037 0.000 -2.618) 6.581 5.261 ( -1.647 0.000 -3.479) 3.850 5.348 ( -5.418 0.000 -6.034) 8.110 5.423 ( 5.986 0.000 -1.916) 6.285 5.499 ( -1.609 0.000 -0.065) 1.611 5.578 ( 6.472 0.000 -2.791) 7.048 5.642 ( 2.161 0.000 -0.918) 2.348 5.850 ( 4.644 0.000 0.739) 4.702 5.859 ( 1.971 0.000 -0.129) 1.975 6.025 ( -12.085 0.000 1.141) 12.139 6.030 ( -12.633 0.000 1.232) 12.693 6.175 ( 0.890 0.000 -2.330) 2.494 6.198 ( -1.185 0.000 -2.360) 2.641 6.247 ( 0.907 0.000 -4.029) 4.130 6.254 ( 0.635 0.000 -3.774) 3.827 6.436 ( 2.302 0.000 4.356) 4.927 6.493 ( -4.007 0.000 3.701) 5.455 6.621 ( 2.830 0.000 -0.682) 2.911 6.659 ( -0.840 0.000 3.556) 3.653 6.702 ( 2.551 0.000 1.834) 3.142 6.736 ( 11.357 0.000 -0.230) 11.359 6.773 ( -4.307 0.000 2.805) 5.140 6.905 ( -1.526 0.000 1.666) 2.259 6.920 ( 0.609 0.000 2.792) 2.858 6.943 ( -4.189 0.000 -1.667) 4.509 6.954 ( 2.868 0.000 1.805) 3.389 7.003 ( -1.633 0.000 1.188) 2.019 7.281 ( 5.643 0.000 -2.066) 6.010 7.355 ( 2.794 0.000 0.971) 2.958 7.406 ( 0.085 0.000 -3.230) 3.231 7.478 ( 3.456 0.000 -3.298) 4.777 7.498 ( -4.929 0.000 1.143) 5.059 7.522 ( 0.075 0.000 -3.231) 3.232 7.570 ( 1.013 0.000 -1.296) 1.645 7.579 ( -1.772 0.000 -0.389) 1.814 7.635 ( 0.235 0.000 0.936) 0.965 7.687 ( -3.719 0.000 0.298) 3.731 7.784 ( 2.109 0.000 -4.514) 4.982 7.817 ( -1.496 0.000 -2.366) 2.799 7.969 ( 3.190 0.000 1.076) 3.367 8.023 ( -2.403 0.000 1.051) 2.622 8.153 ( 1.191 0.000 -1.944) 2.280 8.190 ( -2.654 0.000 -0.028) 2.655 8.832 ( 4.278 0.000 0.128) 4.280 8.832 ( 4.141 0.000 0.191) 4.146 8.904 ( -3.174 0.000 -0.649) 3.239 8.908 ( -3.404 0.000 -0.738) 3.483 10.208 ( 1.391 0.000 8.239) 8.356 10.241 ( 1.964 0.000 8.990) 9.201 10.247 ( -2.648 0.000 9.385) 9.751 10.289 ( -2.884 0.000 10.342) 10.737 11.389 ( 2.097 0.000 -4.868) 5.300 11.423 ( 0.475 0.000 -4.174) 4.201 11.428 ( -1.805 0.000 -4.544) 4.889 11.451 ( -2.204 0.000 -3.772) 4.368 13.898 ( 5.490 0.000 1.763) 5.766 13.927 ( 5.624 0.000 0.672) 5.664 14.015 ( -6.485 0.000 -0.041) 6.486 14.036 ( -5.464 0.000 -1.043) 5.562 14.270 ( 1.464 0.000 2.084) 2.547 14.296 ( -1.120 0.000 1.522) 1.890 14.397 ( 1.036 0.000 -0.350) 1.094 14.409 ( -0.229 0.000 -0.555) 0.600 15.381 ( 4.273 0.000 -3.570) 5.568 15.438 ( -1.548 0.000 -4.403) 4.667 15.464 ( 1.739 0.000 -4.507) 4.831 15.496 ( -1.269 0.000 -5.735) 5.874 15.573 ( 0.887 0.000 2.545) 2.695 15.588 ( -0.369 0.000 1.656) 1.696 15.863 ( 5.867 0.000 -5.223) 7.855 15.954 ( -3.307 0.000 -7.074) 7.809 18.398 ( 4.305 0.000 1.621) 4.600 18.480 ( -3.942 0.000 1.116) 4.097 18.531 ( 4.597 0.000 1.211) 4.753 18.621 ( -4.468 0.000 0.390) 4.485 19.028 ( 6.930 0.000 -5.311) 8.731 19.150 ( -5.550 0.000 -8.172) 9.879 19.573 ( 7.725 0.000 -18.645) 20.182 19.703 ( -5.625 0.000 -19.655) 20.444 20.177 ( 1.768 0.000 12.267) 12.394 20.217 ( -2.205 0.000 12.036) 12.237 20.468 ( -3.574 0.000 16.284) 16.672 20.480 ( -5.234 0.000 20.268) 20.933 21.144 ( 2.229 0.000 -2.089) 3.055 21.186 ( -2.012 0.000 -2.192) 2.975 21.260 ( 1.152 0.000 -7.602) 7.689 21.277 ( -0.628 0.000 -6.401) 6.432 22.461 ( 0.691 0.000 4.142) 4.199 22.473 ( -0.483 0.000 4.036) 4.065 22.584 ( 2.686 0.000 4.733) 5.442 22.625 ( -1.256 0.000 3.861) 4.060 22.841 ( 1.730 0.000 -1.233) 2.125 22.849 ( 1.220 0.000 -0.527) 1.329 22.868 ( -0.799 0.000 -0.636) 1.021 22.881 ( -2.479 0.000 -0.450) 2.520 ======================= Grid point 20 (10/24) ======================= q-point: ( 0.00 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 0.000 4.898 14.006) 14.838 0.476 ( 0.000 -6.878 11.202) 13.145 0.493 ( 0.000 15.246 7.876) 17.160 0.718 ( 0.000 7.603 17.573) 19.147 0.731 ( 0.000 -6.899 12.185) 14.002 0.800 ( 0.000 3.853 8.678) 9.495 0.877 ( 0.000 -4.190 3.109) 5.217 1.003 ( 0.000 -8.425 5.319) 9.964 1.079 ( 0.000 4.063 -0.548) 4.100 1.160 ( 0.000 -3.145 0.871) 3.263 1.200 ( 0.000 4.306 3.075) 5.291 1.304 ( 0.000 -4.757 2.970) 5.608 1.333 ( 0.000 7.834 -1.979) 8.080 1.355 ( 0.000 7.004 -2.729) 7.517 1.365 ( 0.000 2.861 3.689) 4.669 1.409 ( 0.000 -1.140 3.179) 3.378 1.435 ( 0.000 -2.860 -3.570) 4.575 1.495 ( 0.000 -0.763 -0.469) 0.896 1.515 ( 0.000 -1.616 -1.965) 2.544 1.516 ( 0.000 3.442 0.974) 3.577 1.540 ( 0.000 -0.098 3.917) 3.918 1.572 ( 0.000 -1.161 -0.400) 1.228 1.575 ( 0.000 1.432 3.540) 3.819 1.663 ( 0.000 -3.289 -1.043) 3.450 1.688 ( 0.000 3.357 3.387) 4.769 1.721 ( 0.000 -2.228 -2.319) 3.216 1.744 ( 0.000 -2.730 2.502) 3.703 1.769 ( 0.000 -2.838 1.650) 3.283 1.803 ( 0.000 1.936 1.506) 2.453 1.855 ( 0.000 -0.826 0.104) 0.832 1.917 ( 0.000 -0.277 -1.957) 1.977 1.943 ( 0.000 -0.771 -1.855) 2.009 1.975 ( 0.000 -3.812 0.897) 3.916 1.986 ( 0.000 -6.156 -2.082) 6.498 2.026 ( 0.000 0.399 -1.166) 1.233 2.056 ( 0.000 -0.976 -3.652) 3.780 2.085 ( 0.000 4.329 -3.247) 5.412 2.114 ( 0.000 0.276 -0.285) 0.397 2.130 ( 0.000 -0.975 -0.244) 1.005 2.136 ( 0.000 -0.001 -3.620) 3.620 2.160 ( 0.000 1.794 -1.696) 2.469 2.189 ( 0.000 4.503 -6.081) 7.567 2.223 ( 0.000 -4.423 -0.187) 4.427 2.343 ( 0.000 -6.323 -4.857) 7.973 2.354 ( 0.000 0.590 -1.765) 1.861 2.362 ( 0.000 -0.020 -1.209) 1.209 2.411 ( 0.000 0.458 -5.471) 5.490 2.422 ( 0.000 -0.225 -4.920) 4.925 2.481 ( 0.000 0.360 0.354) 0.505 2.501 ( 0.000 -0.804 0.206) 0.830 2.551 ( 0.000 1.811 -0.919) 2.031 2.603 ( 0.000 -2.197 -0.930) 2.386 2.729 ( 0.000 3.444 3.111) 4.641 2.751 ( 0.000 1.437 -0.192) 1.450 2.802 ( 0.000 1.970 -6.659) 6.945 2.816 ( 0.000 0.838 -3.477) 3.577 2.866 ( 0.000 0.342 0.429) 0.549 2.887 ( 0.000 -1.370 4.181) 4.400 2.977 ( 0.000 1.202 2.576) 2.843 3.007 ( 0.000 -0.787 2.089) 2.233 3.272 ( 0.000 4.138 1.250) 4.323 3.301 ( 0.000 -0.308 0.649) 0.718 3.306 ( 0.000 -0.618 0.902) 1.094 3.355 ( 0.000 -2.993 -0.514) 3.036 3.393 ( 0.000 0.651 -0.134) 0.665 3.403 ( 0.000 0.052 -0.216) 0.222 3.493 ( 0.000 0.783 0.001) 0.783 3.502 ( 0.000 0.099 0.121) 0.157 3.546 ( 0.000 0.027 3.781) 3.781 3.554 ( 0.000 -0.692 3.214) 3.288 3.765 ( 0.000 0.717 -4.788) 4.841 3.787 ( 0.000 -1.269 -5.454) 5.599 4.006 ( 0.000 3.060 1.381) 3.358 4.073 ( 0.000 -2.205 -0.878) 2.373 4.105 ( 0.000 4.868 0.342) 4.880 4.214 ( 0.000 -4.944 1.733) 5.239 4.285 ( 0.000 1.370 -2.818) 3.133 4.320 ( 0.000 -1.645 -3.186) 3.586 4.438 ( 0.000 1.380 3.326) 3.602 4.454 ( 0.000 -0.319 3.071) 3.088 4.565 ( 0.000 0.398 6.650) 6.662 4.576 ( 0.000 0.328 1.026) 1.078 4.581 ( 0.000 -0.086 1.204) 1.207 4.585 ( 0.000 -1.386 6.648) 6.791 4.719 ( 0.000 1.021 -0.764) 1.276 4.722 ( 0.000 0.782 4.575) 4.641 4.735 ( 0.000 -0.479 3.836) 3.866 4.754 ( 0.000 -2.119 -1.329) 2.501 4.773 ( 0.000 0.111 3.946) 3.948 4.780 ( 0.000 -0.459 4.642) 4.665 4.811 ( 0.000 1.691 -1.078) 2.005 4.833 ( 0.000 -0.138 -2.100) 2.105 4.966 ( 0.000 0.126 2.620) 2.623 4.972 ( 0.000 -0.317 2.263) 2.285 5.081 ( 0.000 3.669 -3.528) 5.090 5.122 ( 0.000 -0.829 -1.405) 1.632 5.140 ( 0.000 0.164 -5.309) 5.311 5.144 ( 0.000 0.234 -4.394) 4.401 5.159 ( 0.000 0.435 -4.804) 4.824 5.181 ( 0.000 -1.108 -4.581) 4.713 5.289 ( 0.000 1.854 0.430) 1.903 5.325 ( 0.000 -1.242 1.883) 2.255 5.492 ( 0.000 0.387 0.491) 0.625 5.511 ( 0.000 -1.190 0.231) 1.212 5.959 ( 0.000 1.748 -1.565) 2.346 5.990 ( 0.000 -1.284 -1.160) 1.731 6.035 ( 0.000 0.377 -5.014) 5.029 6.044 ( 0.000 -0.428 -4.854) 4.872 6.205 ( 0.000 0.409 2.863) 2.892 6.215 ( 0.000 -0.330 2.148) 2.173 6.445 ( 0.000 0.700 -1.616) 1.761 6.460 ( 0.000 -0.583 -2.084) 2.164 6.492 ( 0.000 3.525 2.049) 4.077 6.570 ( 0.000 -2.263 -0.749) 2.384 6.575 ( 0.000 6.870 -1.412) 7.014 6.675 ( 0.000 -2.821 0.489) 2.863 6.709 ( 0.000 1.255 3.389) 3.614 6.741 ( 0.000 1.100 -0.719) 1.314 6.797 ( 0.000 -4.319 -1.033) 4.441 6.802 ( 0.000 -4.146 -2.525) 4.855 6.864 ( 0.000 1.431 3.605) 3.879 6.875 ( 0.000 4.598 2.427) 5.199 6.888 ( 0.000 -0.797 2.474) 2.599 6.967 ( 0.000 -3.333 0.904) 3.453 7.189 ( 0.000 4.311 0.221) 4.316 7.230 ( 0.000 5.374 -1.587) 5.604 7.297 ( 0.000 -5.496 -0.045) 5.496 7.347 ( 0.000 -5.373 -2.574) 5.958 7.515 ( 0.000 2.634 -3.863) 4.676 7.541 ( 0.000 1.020 -3.862) 3.994 7.597 ( 0.000 2.630 -1.771) 3.171 7.645 ( 0.000 -1.644 -1.589) 2.287 7.655 ( 0.000 0.124 1.840) 1.844 7.690 ( 0.000 -2.219 3.229) 3.918 7.831 ( 0.000 1.116 4.003) 4.155 7.849 ( 0.000 -0.399 2.104) 2.142 7.922 ( 0.000 5.420 -8.675) 10.229 8.013 ( 0.000 -3.596 -5.495) 6.567 8.209 ( 0.000 3.306 -0.110) 3.308 8.271 ( 0.000 -2.725 2.093) 3.436 8.731 ( 0.000 0.051 1.378) 1.379 8.732 ( 0.000 -0.010 1.385) 1.385 8.963 ( 0.000 0.172 -1.329) 1.341 8.967 ( 0.000 -0.169 -1.427) 1.437 10.194 ( 0.000 0.258 6.159) 6.165 10.201 ( 0.000 -0.321 5.847) 5.856 10.326 ( 0.000 0.397 9.778) 9.786 10.334 ( 0.000 -0.346 9.791) 9.797 11.357 ( 0.000 1.764 -4.243) 4.595 11.418 ( 0.000 -3.625 -4.279) 5.609 11.486 ( 0.000 1.127 -2.978) 3.184 11.539 ( 0.000 -5.651 0.204) 5.655 13.794 ( 0.000 0.255 3.292) 3.302 13.802 ( 0.000 -0.346 2.692) 2.714 14.148 ( 0.000 0.675 -3.837) 3.896 14.162 ( 0.000 -0.578 -4.389) 4.427 14.309 ( 0.000 0.170 2.343) 2.349 14.313 ( 0.000 -0.080 2.178) 2.180 14.314 ( 0.000 4.173 0.444) 4.196 14.399 ( 0.000 -4.248 0.935) 4.349 15.238 ( 0.000 0.076 -0.037) 0.084 15.242 ( 0.000 -0.320 0.001) 0.320 15.435 ( 0.000 0.163 -3.226) 3.230 15.438 ( 0.000 -0.151 -3.172) 3.176 15.614 ( 0.000 2.762 0.720) 2.854 15.635 ( 0.000 4.751 0.510) 4.779 15.677 ( 0.000 -2.770 -0.500) 2.815 15.760 ( 0.000 -7.874 2.834) 8.369 18.335 ( 0.000 2.831 1.977) 3.453 18.399 ( 0.000 -2.738 1.796) 3.275 18.601 ( 0.000 3.616 0.373) 3.635 18.679 ( 0.000 -2.949 -0.622) 3.014 18.961 ( 0.000 8.600 -2.472) 8.948 19.162 ( 0.000 -8.653 -5.221) 10.106 19.592 ( 0.000 14.928 -27.209) 31.035 19.762 ( 0.000 -3.537 -20.433) 20.737 20.189 ( 0.000 3.705 11.886) 12.450 20.255 ( 0.000 -1.804 11.680) 11.818 20.690 ( 0.000 2.382 9.707) 9.995 20.839 ( 0.000 -13.079 12.615) 18.171 21.098 ( 0.000 0.687 -1.875) 1.997 21.117 ( 0.000 -0.990 -3.306) 3.451 21.239 ( 0.000 0.822 -2.526) 2.656 21.256 ( 0.000 -0.661 -3.428) 3.491 22.453 ( 0.000 0.771 4.204) 4.274 22.471 ( 0.000 -0.800 4.098) 4.175 22.509 ( 0.000 0.149 4.186) 4.189 22.513 ( 0.000 -0.227 4.360) 4.366 22.818 ( 0.000 0.210 -0.498) 0.541 22.824 ( 0.000 -0.286 -0.043) 0.289 22.897 ( 0.000 1.417 -0.536) 1.515 22.941 ( 0.000 -3.040 0.526) 3.085 ======================= Grid point 21 (11/24) ======================= q-point: ( 0.20 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 9.183 4.593 8.384) 13.256 0.513 ( 2.917 13.015 4.708) 14.144 0.609 ( 7.227 -4.171 7.760) 11.395 0.728 ( -0.544 -5.417 7.873) 9.572 0.809 ( 5.578 5.108 10.024) 12.557 0.858 ( 3.771 -0.349 6.354) 7.397 0.893 ( 3.931 -2.318 2.611) 5.258 1.001 ( 0.094 -5.237 7.142) 8.856 1.128 ( 3.449 3.802 2.464) 5.694 1.153 ( -0.527 1.740 2.854) 3.384 1.187 ( -2.148 2.678 1.694) 3.828 1.244 ( 4.323 -1.960 1.735) 5.054 1.315 ( -0.601 2.944 2.062) 3.644 1.360 ( -0.934 0.011 1.795) 2.023 1.384 ( 1.498 2.426 0.373) 2.875 1.407 ( -0.948 0.485 0.796) 1.329 1.443 ( -0.666 -1.393 0.504) 1.624 1.462 ( -0.487 -3.252 2.867) 4.363 1.504 ( 0.566 2.641 -1.775) 3.232 1.541 ( 0.141 1.374 -0.527) 1.478 1.560 ( 0.091 -0.857 0.760) 1.149 1.593 ( 3.249 1.361 1.084) 3.686 1.620 ( 1.889 -0.119 1.216) 2.250 1.649 ( -1.002 -3.130 -2.367) 4.050 1.675 ( 0.150 1.513 2.899) 3.273 1.700 ( -0.400 -1.274 1.923) 2.340 1.753 ( 0.371 -0.175 2.695) 2.726 1.779 ( -0.112 -2.226 0.194) 2.237 1.836 ( 1.553 2.848 -0.647) 3.307 1.897 ( 4.432 -0.166 -0.839) 4.514 1.915 ( -0.065 -0.423 -1.055) 1.138 1.951 ( -1.552 -1.130 -0.486) 1.980 1.959 ( -0.629 -3.516 -1.172) 3.760 1.964 ( -0.497 -3.731 -0.588) 3.810 2.006 ( -0.951 0.991 -1.537) 2.061 2.038 ( -1.451 -0.861 -3.060) 3.494 2.049 ( -2.609 3.212 -2.073) 4.628 2.074 ( -2.558 0.987 -0.935) 2.897 2.102 ( -2.075 -1.329 0.619) 2.541 2.134 ( -0.920 -1.286 -0.763) 1.756 2.173 ( 0.179 -2.773 -1.581) 3.197 2.200 ( -0.735 -2.728 -2.244) 3.608 2.228 ( 1.470 2.222 -2.882) 3.925 2.323 ( -1.780 -2.748 -2.717) 4.255 2.354 ( -1.061 0.509 -1.201) 1.682 2.365 ( -0.798 -0.895 -2.045) 2.370 2.377 ( -3.255 -0.766 -4.390) 5.518 2.391 ( -3.385 -1.839 -3.553) 5.240 2.501 ( 1.716 0.862 0.289) 1.942 2.517 ( 2.152 0.342 -0.668) 2.279 2.554 ( 1.533 2.147 0.231) 2.648 2.612 ( 1.895 -2.250 -1.178) 3.169 2.700 ( -2.797 3.577 1.558) 4.800 2.723 ( -1.239 0.741 -2.312) 2.726 2.794 ( -0.497 2.293 -1.431) 2.748 2.810 ( -1.376 1.974 -0.477) 2.453 2.853 ( -1.362 0.836 -0.014) 1.598 2.877 ( -0.918 -2.023 3.283) 3.964 3.028 ( 3.922 0.793 -1.189) 4.174 3.045 ( 4.950 -0.799 -0.290) 5.022 3.259 ( -7.183 1.165 1.298) 7.392 3.273 ( -9.757 -0.199 -0.019) 9.759 3.308 ( 0.447 2.964 -0.620) 3.061 3.363 ( 4.607 0.133 -1.061) 4.729 3.373 ( 4.443 -1.378 0.379) 4.667 3.381 ( 3.212 -1.671 -0.242) 3.628 3.508 ( 0.779 1.036 2.759) 3.048 3.524 ( 0.658 -0.061 0.768) 1.013 3.542 ( -1.039 0.037 2.164) 2.401 3.546 ( -0.615 -0.398 2.344) 2.456 3.764 ( -0.693 0.089 -4.107) 4.166 3.768 ( -1.342 -0.098 -4.980) 5.159 4.013 ( 0.709 2.771 1.029) 3.039 4.067 ( -1.302 0.714 -2.727) 3.105 4.072 ( -2.078 1.659 2.776) 3.844 4.157 ( -4.167 -3.703 1.998) 5.922 4.261 ( -2.198 1.020 -2.005) 3.145 4.280 ( -3.736 -0.250 -1.078) 3.896 4.398 ( -4.264 0.842 1.657) 4.652 4.403 ( -4.334 0.474 0.626) 4.405 4.516 ( -1.542 0.879 5.966) 6.224 4.546 ( -1.259 -1.696 6.400) 6.739 4.625 ( -2.240 1.042 3.961) 4.669 4.644 ( 0.934 -0.427 2.407) 2.617 4.657 ( 2.973 0.394 1.459) 3.335 4.674 ( -0.224 -1.103 0.999) 1.505 4.761 ( 0.858 0.879 2.881) 3.132 4.780 ( 0.918 -0.864 3.894) 4.093 4.791 ( 1.195 0.309 0.087) 1.238 4.801 ( 1.684 -0.495 0.228) 1.770 4.835 ( 1.205 1.512 1.980) 2.767 4.859 ( 1.405 -0.639 1.817) 2.385 4.963 ( -0.286 0.103 0.419) 0.517 4.970 ( 0.079 -0.556 0.287) 0.631 4.996 ( -3.326 2.377 -1.643) 4.406 5.035 ( -4.524 -1.270 -1.717) 5.003 5.145 ( 0.493 -0.014 -3.754) 3.786 5.152 ( 0.610 -0.577 -3.881) 3.971 5.255 ( 5.149 2.250 -5.060) 7.562 5.301 ( 6.145 -1.896 -6.164) 8.908 5.346 ( 5.644 3.016 -0.770) 6.446 5.422 ( 5.882 -3.760 -1.184) 7.081 5.510 ( 2.200 1.208 0.958) 2.687 5.541 ( 3.416 -1.491 0.420) 3.751 5.877 ( -4.316 1.590 -1.718) 4.910 5.907 ( -4.776 -1.120 -2.001) 5.298 6.125 ( 3.944 0.846 -3.362) 5.251 6.146 ( 4.722 -1.096 -3.386) 5.913 6.207 ( 0.083 0.192 0.515) 0.556 6.214 ( 0.046 -0.480 0.179) 0.514 6.296 ( -10.994 0.062 -0.043) 10.995 6.301 ( -11.922 -0.180 -0.486) 11.933 6.489 ( -1.808 4.414 0.565) 4.804 6.537 ( -1.465 -0.162 0.624) 1.601 6.588 ( -4.182 -0.147 2.685) 4.972 6.608 ( 2.018 -1.052 -0.318) 2.298 6.692 ( 1.099 1.626 1.208) 2.304 6.732 ( -2.313 2.566 3.774) 5.116 6.778 ( 0.167 -3.636 1.525) 3.946 6.829 ( 0.955 -0.008 3.667) 3.790 6.854 ( 0.627 -0.965 0.038) 1.151 6.946 ( 4.907 -3.245 -2.668) 6.460 6.994 ( 6.143 3.322 1.946) 7.250 7.031 ( 3.899 1.305 -0.261) 4.120 7.216 ( 2.181 2.612 1.265) 3.631 7.251 ( 2.443 3.990 -1.025) 4.789 7.320 ( 0.299 -5.772 -2.935) 6.482 7.378 ( 2.515 -6.597 -1.531) 7.224 7.523 ( 0.227 3.043 -3.004) 4.282 7.565 ( 1.962 1.290 -3.716) 4.395 7.601 ( -1.995 1.345 0.190) 2.413 7.625 ( 0.380 -0.181 -0.405) 0.585 7.651 ( -2.018 -0.345 1.450) 2.509 7.692 ( 2.335 -2.711 -2.219) 4.210 7.796 ( -2.893 2.454 0.767) 3.871 7.831 ( -1.556 -0.854 0.418) 1.823 7.953 ( 2.228 3.458 -3.850) 5.634 8.018 ( 0.335 -2.739 -3.515) 4.469 8.188 ( -1.851 2.585 -0.195) 3.186 8.233 ( -3.106 -1.701 1.872) 4.005 8.760 ( 2.965 0.059 1.032) 3.140 8.761 ( 2.960 -0.013 1.018) 3.131 8.951 ( -1.425 0.179 -1.203) 1.873 8.954 ( -1.492 -0.121 -1.263) 1.958 10.198 ( 0.409 0.419 6.888) 6.913 10.208 ( 0.715 -0.514 6.924) 6.980 10.305 ( -2.035 0.664 9.866) 10.095 10.322 ( -1.547 -0.874 10.048) 10.204 11.366 ( 1.021 1.189 -4.524) 4.788 11.406 ( -0.759 -2.498 -3.943) 4.729 11.471 ( -1.469 0.821 -3.456) 3.844 11.493 ( -2.970 -1.542 -1.579) 3.700 13.823 ( 3.060 0.501 2.721) 4.125 13.834 ( 3.302 -0.414 2.139) 3.956 14.123 ( -3.196 0.376 -3.421) 4.697 14.128 ( -4.121 -0.005 -3.345) 5.307 14.269 ( -0.374 1.482 3.124) 3.478 14.297 ( -0.490 -1.107 2.638) 2.902 14.374 ( 2.122 0.929 -0.279) 2.333 14.400 ( 0.122 -1.454 0.303) 1.490 15.305 ( 5.599 1.675 -2.264) 6.267 15.369 ( 6.930 -4.305 -5.790) 10.004 15.447 ( 1.109 0.284 -3.611) 3.788 15.455 ( 1.840 -0.612 -3.759) 4.229 15.594 ( -0.948 2.154 2.027) 3.106 15.622 ( -1.283 1.060 1.161) 2.029 15.732 ( 5.134 -0.092 -2.033) 5.523 15.814 ( 4.237 -7.799 -0.550) 8.893 18.362 ( 2.766 2.866 1.895) 4.411 18.427 ( 2.833 -2.756 1.715) 4.308 18.580 ( -2.218 3.542 0.584) 4.220 18.657 ( -2.384 -3.043 -0.093) 3.867 19.018 ( 5.644 9.364 -4.168) 11.701 19.223 ( 4.927 -7.704 -7.136) 11.600 19.550 ( -3.612 12.595 -24.514) 27.796 19.731 ( -3.417 -4.718 -21.010) 21.803 20.188 ( 0.053 3.065 12.310) 12.686 20.244 ( -1.064 -1.444 11.940) 12.074 20.573 ( -9.387 -0.312 13.690) 16.602 20.620 ( -14.147 -4.899 19.350) 24.466 21.121 ( 1.778 1.388 -2.201) 3.152 21.166 ( 1.766 -2.883 -3.785) 5.075 21.249 ( 0.688 0.880 -4.759) 4.888 21.268 ( 0.651 -0.852 -4.629) 4.752 22.457 ( 0.378 0.678 4.203) 4.274 22.472 ( 0.043 -0.625 4.105) 4.152 22.539 ( 2.492 0.562 4.376) 5.067 22.566 ( 3.700 -2.110 3.221) 5.340 22.824 ( 0.546 0.214 -0.428) 0.726 22.829 ( 0.655 -0.094 -0.323) 0.736 22.889 ( -0.784 0.972 -0.638) 1.402 22.916 ( -2.047 -1.595 0.271) 2.609 ======================= Grid point 22 (12/24) ======================= q-point: ( 0.40 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 2.545 7.219 2.846) 8.167 0.604 ( -1.793 0.972 4.590) 5.022 0.674 ( 4.416 2.937 3.801) 6.525 0.739 ( -1.065 -1.751 3.997) 4.492 0.860 ( 2.502 0.393 7.867) 8.265 0.902 ( -0.059 -1.963 5.463) 5.806 0.945 ( 0.522 -0.912 2.124) 2.370 0.956 ( -1.016 -0.249 3.562) 3.712 1.134 ( -1.661 0.412 1.651) 2.378 1.141 ( -1.273 -0.709 1.076) 1.812 1.258 ( 3.196 3.383 0.078) 4.655 1.285 ( 0.574 2.412 2.842) 3.772 1.367 ( 0.209 2.132 -0.049) 2.143 1.377 ( -0.415 1.216 -0.446) 1.360 1.397 ( 0.949 -0.275 2.876) 3.041 1.422 ( -1.594 -2.395 4.553) 5.386 1.464 ( 4.161 0.379 1.204) 4.348 1.483 ( 6.805 -1.978 3.621) 7.958 1.515 ( -0.148 0.151 1.894) 1.906 1.549 ( 0.724 -1.671 -1.320) 2.249 1.596 ( 3.515 -1.484 -0.702) 3.879 1.608 ( 0.063 -3.095 -0.068) 3.097 1.636 ( 1.693 1.806 3.839) 4.568 1.661 ( 0.121 -0.286 1.645) 1.674 1.713 ( 3.541 1.832 3.127) 5.067 1.737 ( 3.418 0.423 0.098) 3.446 1.759 ( -1.017 0.939 0.276) 1.411 1.765 ( 1.847 -0.149 -0.018) 1.853 1.835 ( -1.953 2.095 1.048) 3.050 1.874 ( -6.325 -1.483 1.830) 6.750 1.890 ( -0.589 2.693 -0.184) 2.763 1.921 ( -0.161 -0.456 -1.627) 1.697 1.976 ( -2.802 1.165 0.527) 3.080 1.993 ( -3.043 0.409 -0.048) 3.070 2.004 ( 3.127 0.016 -1.582) 3.504 2.023 ( -0.277 0.810 -0.494) 0.988 2.034 ( 3.083 0.490 -0.363) 3.143 2.059 ( 2.372 -2.891 -0.333) 3.754 2.079 ( 1.928 -3.905 -0.873) 4.441 2.112 ( -0.661 -4.608 -0.953) 4.752 2.167 ( -0.785 -3.958 -1.506) 4.307 2.170 ( -2.129 -3.124 -1.379) 4.024 2.242 ( -2.982 0.511 -2.978) 4.245 2.256 ( -5.557 -0.516 -1.705) 5.836 2.284 ( -2.024 -0.384 -1.385) 2.483 2.302 ( -1.610 -0.096 -1.970) 2.546 2.350 ( -0.788 -2.346 -1.043) 2.685 2.353 ( -1.097 -2.141 -0.924) 2.577 2.540 ( 2.884 4.113 0.100) 5.025 2.576 ( 2.070 1.973 -0.791) 2.967 2.603 ( 2.123 0.409 1.114) 2.432 2.634 ( -1.753 1.266 0.966) 2.368 2.667 ( 1.537 -0.740 0.150) 1.713 2.696 ( -2.192 -0.469 -1.803) 2.876 2.774 ( -0.877 1.849 0.593) 2.131 2.782 ( -1.243 1.204 0.880) 1.942 2.874 ( 4.325 1.047 -2.025) 4.889 2.892 ( 3.644 -0.713 -1.502) 4.006 3.001 ( -7.801 1.636 -5.124) 9.476 3.026 ( -9.206 -0.506 -4.874) 10.429 3.210 ( 4.835 0.325 2.070) 5.269 3.219 ( 6.679 -0.533 0.922) 6.763 3.305 ( -2.600 2.248 -0.281) 3.449 3.345 ( -4.497 -1.251 -0.998) 4.774 3.467 ( 2.292 0.152 -1.552) 2.772 3.481 ( 0.883 -1.109 -1.082) 1.783 3.527 ( 0.136 0.951 1.583) 1.852 3.533 ( 0.214 0.547 0.766) 0.965 3.559 ( 6.491 0.687 1.857) 6.786 3.568 ( 6.797 -0.218 1.770) 7.027 3.705 ( -5.809 0.510 -3.039) 6.576 3.715 ( -5.678 -0.197 -2.640) 6.265 4.030 ( 0.978 1.699 0.633) 2.060 4.040 ( 0.584 1.062 0.999) 1.571 4.056 ( -0.796 -0.146 0.347) 0.881 4.083 ( -3.294 -2.814 2.379) 4.943 4.231 ( -0.469 0.608 -0.532) 0.934 4.236 ( -0.159 -0.132 -1.665) 1.678 4.304 ( -4.412 1.032 -0.982) 4.636 4.308 ( -4.169 0.500 -1.204) 4.368 4.516 ( 1.161 0.832 7.037) 7.181 4.539 ( -0.227 -1.100 6.919) 7.009 4.578 ( -1.189 1.130 6.181) 6.394 4.600 ( -2.477 -0.773 5.015) 5.647 4.729 ( 3.210 0.686 -0.267) 3.293 4.744 ( 2.992 -0.638 -0.102) 3.061 4.781 ( 1.210 1.106 1.146) 2.000 4.795 ( 0.674 0.072 1.784) 1.909 4.811 ( 0.436 -0.282 1.775) 1.849 4.817 ( 0.735 -0.636 1.491) 1.780 4.832 ( -1.517 0.790 3.709) 4.084 4.854 ( -1.887 -1.234 2.729) 3.540 4.952 ( 0.080 0.173 -2.431) 2.439 4.955 ( -0.318 -0.080 -2.133) 2.158 4.973 ( -1.399 -0.153 -1.924) 2.384 4.975 ( -1.579 -0.304 -1.844) 2.446 5.196 ( 4.552 0.408 -3.060) 5.500 5.208 ( 4.955 -0.778 -2.882) 5.785 5.287 ( -1.601 1.817 -3.660) 4.389 5.325 ( -3.568 -1.718 -4.784) 6.210 5.452 ( 4.653 2.254 -1.967) 5.532 5.494 ( 0.921 -1.198 -0.886) 1.752 5.586 ( 4.688 1.211 -2.477) 5.439 5.622 ( 2.498 -1.713 -1.427) 3.348 5.856 ( 3.894 0.372 0.518) 3.946 5.860 ( 2.547 0.023 0.091) 2.548 6.026 ( -12.068 0.116 1.103) 12.119 6.029 ( -12.281 -0.130 1.207) 12.341 6.179 ( 0.627 0.454 -2.276) 2.404 6.192 ( -0.426 -0.582 -2.319) 2.428 6.241 ( 0.628 -0.202 -3.075) 3.145 6.246 ( 0.419 -0.537 -3.111) 3.185 6.458 ( -0.044 1.665 2.475) 2.983 6.485 ( -2.782 -0.715 2.401) 3.744 6.616 ( 4.466 0.267 1.318) 4.664 6.657 ( 1.527 -2.730 0.999) 3.284 6.713 ( -0.425 3.998 4.287) 5.877 6.719 ( 0.227 1.211 3.764) 3.961 6.789 ( 1.857 -3.991 1.469) 4.640 6.822 ( -0.946 -5.745 4.182) 7.169 6.906 ( 4.631 6.452 -1.407) 8.066 7.009 ( -2.976 4.134 -3.023) 5.923 7.028 ( 1.286 0.130 -2.271) 2.613 7.061 ( 0.251 2.005 -0.879) 2.203 7.255 ( 2.112 0.161 2.570) 3.331 7.294 ( -0.908 -3.961 0.462) 4.090 7.345 ( 4.011 -2.021 -0.516) 4.521 7.399 ( -0.768 -5.725 0.140) 5.778 7.530 ( 1.177 2.633 -2.815) 4.030 7.562 ( -1.573 1.385 -1.763) 2.739 7.581 ( -0.606 -0.642 -0.310) 0.936 7.591 ( -1.883 0.002 0.498) 1.948 7.669 ( 2.974 3.744 -2.052) 5.203 7.731 ( -2.732 2.792 -0.079) 3.907 7.751 ( 2.029 -2.483 -4.215) 5.296 7.795 ( -2.148 -1.983 -1.636) 3.350 7.991 ( 1.725 1.521 -0.472) 2.348 8.016 ( -0.744 -0.713 -0.560) 1.173 8.162 ( -0.311 0.815 -0.696) 1.116 8.181 ( -2.083 -0.790 0.050) 2.228 8.831 ( 4.049 -0.035 0.150) 4.052 8.832 ( 3.987 -0.057 0.190) 3.992 8.908 ( -3.021 0.204 -0.707) 3.109 8.909 ( -3.137 0.064 -0.744) 3.225 10.214 ( 1.330 0.544 8.370) 8.492 10.228 ( 1.091 -0.749 8.733) 8.832 10.261 ( -1.919 0.847 9.609) 9.836 10.279 ( -2.525 -0.802 10.078) 10.421 11.394 ( 1.783 0.454 -4.804) 5.144 11.408 ( 0.828 -0.805 -4.567) 4.711 11.439 ( -1.620 0.508 -4.224) 4.553 11.448 ( -1.988 -0.331 -3.966) 4.449 13.906 ( 5.522 0.675 1.541) 5.773 13.921 ( 5.581 -0.565 1.007) 5.699 14.022 ( -6.295 0.549 -0.294) 6.326 14.032 ( -5.798 -0.367 -0.799) 5.865 14.281 ( 1.008 0.805 1.766) 2.187 14.294 ( -0.260 -0.317 1.431) 1.488 14.395 ( 0.569 0.025 -0.270) 0.630 14.402 ( -0.065 -0.512 -0.436) 0.675 15.397 ( 3.478 1.409 -4.508) 5.865 15.429 ( 0.438 -1.178 -5.410) 5.554 15.465 ( 0.799 0.311 -4.090) 4.179 15.480 ( -0.092 -1.018 -4.736) 4.845 15.592 ( 0.648 1.525 2.791) 3.246 15.605 ( -0.566 0.766 2.291) 2.482 15.827 ( 4.032 -1.759 -4.205) 6.085 15.865 ( 0.350 -5.389 -4.100) 6.781 18.433 ( 4.441 2.993 1.579) 5.583 18.499 ( 4.147 -2.544 1.424) 5.069 18.519 ( -3.656 3.040 1.030) 4.865 18.590 ( -4.458 -2.886 0.760) 5.365 19.149 ( 7.387 9.682 -7.281) 14.189 19.261 ( -2.811 4.227 -9.001) 10.333 19.526 ( 2.998 -1.025 -19.762) 20.014 19.632 ( -6.501 -6.495 -20.146) 22.143 20.198 ( 1.000 1.692 12.476) 12.630 20.221 ( -1.266 -0.051 12.270) 12.335 20.432 ( -4.102 -2.116 17.874) 18.461 20.438 ( -4.734 -2.542 19.312) 20.046 21.154 ( 1.571 0.876 -2.351) 2.960 21.175 ( -0.495 -0.943 -2.507) 2.724 21.260 ( 0.518 0.168 -6.756) 6.778 21.269 ( -0.367 -0.611 -6.221) 6.262 22.465 ( 0.432 0.327 4.136) 4.172 22.471 ( -0.175 -0.184 4.081) 4.089 22.585 ( 1.969 0.321 4.663) 5.072 22.604 ( 0.227 -1.437 4.297) 4.537 22.840 ( 1.119 0.119 -0.831) 1.399 22.846 ( 0.880 -0.331 -0.551) 1.090 22.872 ( -0.838 0.396 -0.788) 1.216 22.880 ( -1.577 -0.224 -0.612) 1.706 ======================= Grid point 30 (13/24) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 0.000 0.000 12.847) 12.847 0.592 ( 0.000 0.000 15.385) 15.385 0.786 ( 0.000 0.000 3.469) 3.469 0.808 ( 0.000 0.000 14.304) 14.304 0.967 ( 0.000 0.000 2.658) 2.658 0.978 ( 0.000 0.000 -3.154) 3.154 0.985 ( 0.000 0.000 0.912) 0.912 1.108 ( 0.000 0.000 17.053) 17.053 1.194 ( 0.000 0.000 -6.156) 6.156 1.195 ( 0.000 0.000 -0.106) 0.106 1.217 ( 0.000 0.000 3.792) 3.792 1.239 ( 0.000 0.000 1.019) 1.019 1.275 ( 0.000 0.000 18.918) 18.918 1.360 ( 0.000 0.000 -6.516) 6.516 1.374 ( 0.000 0.000 2.036) 2.036 1.426 ( 0.000 0.000 4.418) 4.418 1.476 ( 0.000 0.000 1.050) 1.050 1.484 ( 0.000 0.000 2.100) 2.100 1.502 ( 0.000 0.000 -3.537) 3.537 1.573 ( 0.000 0.000 6.533) 6.533 1.576 ( 0.000 0.000 -1.382) 1.382 1.608 ( 0.000 0.000 -0.375) 0.375 1.657 ( 0.000 0.000 0.670) 0.670 1.718 ( 0.000 0.000 3.391) 3.391 1.727 ( 0.000 0.000 0.417) 0.417 1.756 ( 0.000 0.000 0.984) 0.984 1.760 ( 0.000 0.000 8.328) 8.328 1.778 ( 0.000 0.000 -2.205) 2.205 1.821 ( 0.000 0.000 6.058) 6.058 1.823 ( 0.000 0.000 -3.085) 3.085 1.904 ( 0.000 0.000 -2.250) 2.250 1.924 ( 0.000 0.000 -1.301) 1.301 1.929 ( 0.000 0.000 0.129) 0.129 1.961 ( 0.000 0.000 -5.253) 5.253 2.000 ( 0.000 0.000 -3.207) 3.207 2.037 ( 0.000 0.000 -0.367) 0.367 2.052 ( 0.000 0.000 -3.050) 3.050 2.056 ( 0.000 0.000 -2.985) 2.985 2.069 ( 0.000 0.000 -0.928) 0.928 2.155 ( 0.000 0.000 -0.328) 0.328 2.158 ( 0.000 0.000 -1.548) 1.548 2.160 ( 0.000 0.000 1.734) 1.734 2.252 ( 0.000 0.000 -4.078) 4.078 2.254 ( 0.000 0.000 -6.269) 6.269 2.282 ( 0.000 0.000 -6.907) 6.907 2.342 ( 0.000 0.000 -1.241) 1.241 2.351 ( 0.000 0.000 -1.986) 1.986 2.367 ( 0.000 0.000 -0.865) 0.865 2.457 ( 0.000 0.000 -6.359) 6.359 2.501 ( 0.000 0.000 -0.543) 0.543 2.505 ( 0.000 0.000 -0.935) 0.935 2.559 ( 0.000 0.000 -5.020) 5.020 2.686 ( 0.000 0.000 -1.229) 1.229 2.688 ( 0.000 0.000 -1.280) 1.280 2.761 ( 0.000 0.000 5.018) 5.018 2.781 ( 0.000 0.000 0.704) 0.704 2.845 ( 0.000 0.000 -0.433) 0.433 2.970 ( 0.000 0.000 2.243) 2.243 3.020 ( 0.000 0.000 -1.343) 1.343 3.029 ( 0.000 0.000 1.254) 1.254 3.247 ( 0.000 0.000 0.913) 0.913 3.325 ( 0.000 0.000 0.274) 0.274 3.332 ( 0.000 0.000 1.250) 1.250 3.385 ( 0.000 0.000 0.962) 0.962 3.422 ( 0.000 0.000 3.289) 3.289 3.448 ( 0.000 0.000 2.729) 2.729 3.479 ( 0.000 0.000 -0.925) 0.925 3.480 ( 0.000 0.000 0.167) 0.167 3.582 ( 0.000 0.000 0.118) 0.118 3.604 ( 0.000 0.000 1.732) 1.732 3.635 ( 0.000 0.000 -5.750) 5.750 3.667 ( 0.000 0.000 -6.076) 6.076 4.036 ( 0.000 0.000 1.445) 1.445 4.075 ( 0.000 0.000 6.042) 6.042 4.206 ( 0.000 0.000 8.471) 8.471 4.215 ( 0.000 0.000 -2.610) 2.610 4.252 ( 0.000 0.000 -5.541) 5.541 4.432 ( 0.000 0.000 7.912) 7.912 4.447 ( 0.000 0.000 2.452) 2.452 4.512 ( 0.000 0.000 4.180) 4.180 4.581 ( 0.000 0.000 -0.572) 0.572 4.609 ( 0.000 0.000 1.286) 1.286 4.659 ( 0.000 0.000 3.853) 3.853 4.694 ( 0.000 0.000 2.980) 2.980 4.698 ( 0.000 0.000 -1.111) 1.111 4.725 ( 0.000 0.000 -5.641) 5.641 4.763 ( 0.000 0.000 0.921) 0.921 4.772 ( 0.000 0.000 3.462) 3.462 4.773 ( 0.000 0.000 -1.304) 1.304 4.776 ( 0.000 0.000 -0.898) 0.898 4.874 ( 0.000 0.000 5.907) 5.907 4.956 ( 0.000 0.000 9.651) 9.651 4.983 ( 0.000 0.000 2.801) 2.801 5.015 ( 0.000 0.000 -6.960) 6.960 5.030 ( 0.000 0.000 -6.546) 6.546 5.044 ( 0.000 0.000 6.203) 6.203 5.063 ( 0.000 0.000 6.810) 6.810 5.084 ( 0.000 0.000 -6.644) 6.644 5.085 ( 0.000 0.000 -3.221) 3.221 5.109 ( 0.000 0.000 -1.196) 1.196 5.245 ( 0.000 0.000 -2.366) 2.366 5.361 ( 0.000 0.000 -0.810) 0.810 5.486 ( 0.000 0.000 -1.618) 1.618 5.508 ( 0.000 0.000 -2.059) 2.059 5.888 ( 0.000 0.000 -2.539) 2.539 5.935 ( 0.000 0.000 -4.576) 4.576 5.938 ( 0.000 0.000 -6.598) 6.598 5.970 ( 0.000 0.000 -2.410) 2.410 6.251 ( 0.000 0.000 1.901) 1.901 6.255 ( 0.000 0.000 2.384) 2.384 6.401 ( 0.000 0.000 -3.147) 3.147 6.411 ( 0.000 0.000 -3.012) 3.012 6.514 ( 0.000 0.000 3.968) 3.968 6.519 ( 0.000 0.000 4.074) 4.074 6.568 ( 0.000 0.000 0.859) 0.859 6.708 ( 0.000 0.000 -0.341) 0.341 6.715 ( 0.000 0.000 -1.146) 1.146 6.769 ( 0.000 0.000 -1.698) 1.698 6.820 ( 0.000 0.000 1.252) 1.252 6.838 ( 0.000 0.000 -0.777) 0.777 6.947 ( 0.000 0.000 5.491) 5.491 6.953 ( 0.000 0.000 4.213) 4.213 6.956 ( 0.000 0.000 1.752) 1.752 6.956 ( 0.000 0.000 3.959) 3.959 7.144 ( 0.000 0.000 0.155) 0.155 7.171 ( 0.000 0.000 0.456) 0.456 7.345 ( 0.000 0.000 -4.934) 4.934 7.365 ( 0.000 0.000 -5.578) 5.578 7.409 ( 0.000 0.000 -5.071) 5.071 7.421 ( 0.000 0.000 3.156) 3.156 7.471 ( 0.000 0.000 -5.395) 5.395 7.629 ( 0.000 0.000 -2.298) 2.298 7.710 ( 0.000 0.000 1.403) 1.403 7.754 ( 0.000 0.000 -3.702) 3.702 7.803 ( 0.000 0.000 4.141) 4.141 7.863 ( 0.000 0.000 2.400) 2.400 7.937 ( 0.000 0.000 7.534) 7.534 8.042 ( 0.000 0.000 -5.354) 5.354 8.075 ( 0.000 0.000 -0.908) 0.908 8.294 ( 0.000 0.000 -2.480) 2.480 8.765 ( 0.000 0.000 2.373) 2.373 8.769 ( 0.000 0.000 2.563) 2.563 8.928 ( 0.000 0.000 -2.232) 2.232 8.931 ( 0.000 0.000 -2.561) 2.561 10.373 ( 0.000 0.000 12.163) 12.163 10.378 ( 0.000 0.000 13.460) 13.460 10.560 ( 0.000 0.000 15.138) 15.138 10.576 ( 0.000 0.000 14.886) 14.886 11.198 ( 0.000 0.000 -10.559) 10.559 11.316 ( 0.000 0.000 -11.249) 11.249 11.344 ( 0.000 0.000 -9.038) 9.038 11.461 ( 0.000 0.000 -15.659) 15.659 13.864 ( 0.000 0.000 3.922) 3.922 13.882 ( 0.000 0.000 4.776) 4.776 14.072 ( 0.000 0.000 -3.444) 3.444 14.082 ( 0.000 0.000 -4.410) 4.410 14.299 ( 0.000 0.000 2.361) 2.361 14.339 ( 0.000 0.000 0.963) 0.963 14.350 ( 0.000 0.000 1.654) 1.654 14.426 ( 0.000 0.000 -2.251) 2.251 15.236 ( 0.000 0.000 0.041) 0.041 15.245 ( 0.000 0.000 -0.133) 0.133 15.357 ( 0.000 0.000 -4.387) 4.387 15.365 ( 0.000 0.000 -4.475) 4.475 15.606 ( 0.000 0.000 1.999) 1.999 15.619 ( 0.000 0.000 2.624) 2.624 15.686 ( 0.000 0.000 -1.274) 1.274 15.843 ( 0.000 0.000 -4.741) 4.741 18.358 ( 0.000 0.000 3.873) 3.873 18.485 ( 0.000 0.000 4.137) 4.137 18.576 ( 0.000 0.000 1.397) 1.397 18.637 ( 0.000 0.000 -4.432) 4.432 18.891 ( 0.000 0.000 2.334) 2.334 19.048 ( 0.000 0.000 -10.251) 10.251 19.107 ( 0.000 0.000 -9.558) 9.558 19.442 ( 0.000 0.000 -18.256) 18.256 20.417 ( 0.000 0.000 14.880) 14.880 20.536 ( 0.000 0.000 15.172) 15.172 20.817 ( 0.000 0.000 6.785) 6.785 21.021 ( 0.000 0.000 -7.002) 7.002 21.056 ( 0.000 0.000 -2.368) 2.368 21.092 ( 0.000 0.000 0.093) 0.093 21.166 ( 0.000 0.000 -6.557) 6.557 21.188 ( 0.000 0.000 -2.466) 2.466 22.550 ( 0.000 0.000 6.746) 6.746 22.577 ( 0.000 0.000 6.047) 6.047 22.601 ( 0.000 0.000 5.348) 5.348 22.618 ( 0.000 0.000 5.957) 5.957 22.797 ( 0.000 0.000 -1.480) 1.480 22.821 ( 0.000 0.000 -1.379) 1.379 22.854 ( 0.000 0.000 -2.012) 2.012 22.936 ( 0.000 0.000 -4.933) 4.933 ======================= Grid point 31 (14/24) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 3.189 0.000 12.183) 12.593 0.679 ( 6.242 0.000 11.078) 12.716 0.766 ( -2.300 0.000 3.573) 4.249 0.887 ( -5.385 0.000 1.288) 5.537 0.907 ( 7.112 0.000 8.461) 11.053 0.960 ( -0.610 0.000 2.210) 2.292 1.045 ( 3.014 0.000 -3.537) 4.648 1.086 ( -2.009 0.000 9.033) 9.254 1.127 ( -4.776 0.000 4.684) 6.690 1.205 ( 2.113 0.000 2.717) 3.442 1.241 ( 1.596 0.000 -4.383) 4.664 1.268 ( -0.713 0.000 10.026) 10.051 1.317 ( 4.754 0.000 2.489) 5.366 1.385 ( -0.189 0.000 2.138) 2.146 1.398 ( 2.807 0.000 0.033) 2.808 1.456 ( 1.111 0.000 -0.076) 1.113 1.461 ( 4.585 0.000 7.035) 8.398 1.497 ( -0.088 0.000 -2.549) 2.551 1.515 ( -0.208 0.000 2.436) 2.445 1.566 ( 0.489 0.000 4.666) 4.692 1.576 ( 3.014 0.000 -1.460) 3.349 1.644 ( 1.711 0.000 -0.648) 1.829 1.655 ( -0.176 0.000 1.232) 1.244 1.709 ( -0.796 0.000 3.060) 3.162 1.733 ( -2.618 0.000 5.200) 5.822 1.743 ( 2.281 0.000 4.819) 5.331 1.765 ( -1.525 0.000 -0.028) 1.526 1.778 ( 1.113 0.000 0.511) 1.225 1.826 ( 0.650 0.000 6.762) 6.794 1.851 ( 3.369 0.000 -3.355) 4.755 1.906 ( -1.531 0.000 0.895) 1.773 1.922 ( 1.253 0.000 -1.551) 1.994 1.935 ( 1.020 0.000 -2.917) 3.090 1.959 ( -2.297 0.000 -2.660) 3.515 1.961 ( 0.849 0.000 -3.167) 3.279 2.021 ( -0.217 0.000 1.750) 1.764 2.029 ( -1.875 0.000 -1.170) 2.210 2.080 ( 0.075 0.000 -0.740) 0.744 2.104 ( 2.423 0.000 -0.391) 2.454 2.156 ( 0.189 0.000 -2.240) 2.248 2.165 ( -0.307 0.000 -0.919) 0.969 2.178 ( 1.352 0.000 -1.334) 1.899 2.248 ( -0.124 0.000 -3.235) 3.238 2.254 ( -2.736 0.000 -5.903) 6.506 2.285 ( 2.297 0.000 -3.784) 4.427 2.317 ( -0.682 0.000 -1.418) 1.574 2.377 ( 0.532 0.000 -0.582) 0.788 2.378 ( 0.819 0.000 -2.431) 2.565 2.439 ( -1.366 0.000 -5.378) 5.549 2.502 ( 0.471 0.000 -2.379) 2.425 2.527 ( 2.322 0.000 -0.981) 2.521 2.574 ( 2.673 0.000 -4.090) 4.886 2.659 ( -1.554 0.000 -1.606) 2.235 2.660 ( -2.541 0.000 0.087) 2.542 2.749 ( -1.408 0.000 2.396) 2.779 2.805 ( 1.098 0.000 1.761) 2.076 2.853 ( 0.657 0.000 0.613) 0.899 2.934 ( -3.544 0.000 -0.775) 3.628 2.972 ( -5.462 0.000 -1.482) 5.660 3.032 ( 0.082 0.000 -1.894) 1.896 3.269 ( 1.156 0.000 0.381) 1.217 3.283 ( -7.249 0.000 0.368) 7.258 3.320 ( -4.775 0.000 4.170) 6.340 3.344 ( -0.069 0.000 1.507) 1.508 3.377 ( 3.258 0.000 -1.081) 3.433 3.406 ( 0.128 0.000 -0.574) 0.588 3.510 ( -0.488 0.000 -1.494) 1.572 3.534 ( -0.589 0.000 -1.605) 1.710 3.569 ( 0.889 0.000 2.371) 2.533 3.583 ( 0.402 0.000 1.306) 1.367 3.674 ( 1.912 0.000 -3.128) 3.666 3.678 ( 0.466 0.000 -3.694) 3.724 4.042 ( 1.321 0.000 2.765) 3.064 4.068 ( -0.303 0.000 5.878) 5.886 4.170 ( -3.476 0.000 6.350) 7.238 4.215 ( 0.202 0.000 -1.242) 1.258 4.235 ( -1.030 0.000 -1.981) 2.233 4.351 ( -6.324 0.000 8.953) 10.961 4.400 ( -5.222 0.000 2.062) 5.614 4.447 ( -6.127 0.000 4.024) 7.331 4.601 ( -0.134 0.000 2.646) 2.650 4.608 ( 0.225 0.000 -1.846) 1.859 4.643 ( -2.827 0.000 -2.527) 3.792 4.661 ( -0.332 0.000 0.638) 0.719 4.684 ( 1.265 0.000 1.967) 2.339 4.695 ( 2.179 0.000 2.036) 2.982 4.772 ( -0.485 0.000 -0.694) 0.846 4.791 ( 1.508 0.000 -0.691) 1.658 4.813 ( 1.528 0.000 3.027) 3.391 4.844 ( 2.919 0.000 -2.375) 3.763 4.902 ( 1.901 0.000 -0.133) 1.905 4.946 ( -0.785 0.000 5.770) 5.823 4.957 ( 0.253 0.000 8.107) 8.111 4.989 ( -3.537 0.000 -4.051) 5.378 5.014 ( -3.501 0.000 5.031) 6.129 5.030 ( -1.496 0.000 6.374) 6.548 5.078 ( 2.511 0.000 -4.177) 4.873 5.082 ( 0.821 0.000 -2.892) 3.006 5.124 ( 4.650 0.000 -4.909) 6.761 5.194 ( 5.184 0.000 -5.036) 7.227 5.288 ( 4.063 0.000 -2.026) 4.540 5.420 ( 4.342 0.000 -3.625) 5.656 5.492 ( 0.199 0.000 -2.278) 2.287 5.541 ( 3.464 0.000 -2.492) 4.267 5.837 ( -1.143 0.000 0.002) 1.143 5.865 ( -3.215 0.000 -2.899) 4.329 6.029 ( 5.332 0.000 -5.386) 7.579 6.078 ( 6.021 0.000 -5.197) 7.953 6.217 ( -3.392 0.000 0.781) 3.481 6.217 ( -2.930 0.000 0.235) 2.939 6.282 ( -10.662 0.000 -0.968) 10.706 6.289 ( -10.255 0.000 -1.012) 10.305 6.500 ( 0.193 0.000 4.810) 4.814 6.576 ( 5.207 0.000 2.252) 5.674 6.578 ( 0.106 0.000 0.139) 0.175 6.646 ( -3.908 0.000 2.096) 4.434 6.684 ( -0.040 0.000 -0.227) 0.230 6.767 ( -0.708 0.000 2.957) 3.041 6.833 ( -1.555 0.000 -3.526) 3.853 6.898 ( 3.877 0.000 -1.073) 4.023 6.957 ( 0.960 0.000 4.658) 4.756 6.974 ( 0.422 0.000 2.085) 2.127 6.976 ( 2.067 0.000 4.013) 4.514 6.991 ( 3.076 0.000 2.349) 3.870 7.180 ( 2.266 0.000 0.128) 2.270 7.237 ( 7.264 0.000 -0.256) 7.268 7.346 ( 1.627 0.000 -4.719) 4.992 7.391 ( -2.269 0.000 -1.085) 2.515 7.409 ( 2.748 0.000 -5.409) 6.067 7.437 ( 3.119 0.000 -4.159) 5.199 7.528 ( 3.223 0.000 -2.409) 4.024 7.625 ( -0.422 0.000 -1.522) 1.579 7.697 ( -4.746 0.000 -0.979) 4.846 7.702 ( -0.488 0.000 0.762) 0.905 7.780 ( -2.667 0.000 2.805) 3.871 7.832 ( -2.779 0.000 0.711) 2.869 7.961 ( 2.123 0.000 5.250) 5.663 8.061 ( 1.791 0.000 -4.198) 4.564 8.066 ( -0.970 0.000 -0.460) 1.073 8.253 ( -3.828 0.000 -1.925) 4.285 8.787 ( 2.161 0.000 1.803) 2.814 8.789 ( 1.981 0.000 1.972) 2.795 8.919 ( -1.021 0.000 -1.949) 2.200 8.922 ( -1.035 0.000 -2.215) 2.445 10.389 ( 1.222 0.000 13.775) 13.830 10.402 ( 2.680 0.000 12.665) 12.946 10.537 ( -2.321 0.000 15.132) 15.309 10.568 ( -1.115 0.000 14.568) 14.611 11.213 ( 1.535 0.000 -10.309) 10.423 11.299 ( -1.427 0.000 -11.052) 11.144 11.331 ( -1.293 0.000 -9.106) 9.197 11.401 ( -4.718 0.000 -11.883) 12.786 13.886 ( 2.310 0.000 3.193) 3.941 13.890 ( 1.344 0.000 4.231) 4.439 14.058 ( -1.477 0.000 -2.962) 3.309 14.063 ( -2.010 0.000 -3.419) 3.966 14.303 ( 0.351 0.000 2.383) 2.408 14.345 ( -0.553 0.000 1.715) 1.802 14.363 ( 1.747 0.000 -0.085) 1.749 14.413 ( -1.053 0.000 -1.194) 1.592 15.264 ( 2.595 0.000 -0.967) 2.769 15.305 ( 4.363 0.000 -3.994) 5.915 15.362 ( 0.316 0.000 -4.360) 4.371 15.374 ( 0.874 0.000 -4.807) 4.886 15.611 ( 0.397 0.000 1.924) 1.965 15.617 ( -0.181 0.000 2.361) 2.368 15.706 ( 2.227 0.000 -2.110) 3.068 15.846 ( -0.034 0.000 -5.740) 5.740 18.383 ( 2.474 0.000 3.754) 4.496 18.509 ( 2.443 0.000 3.835) 4.547 18.561 ( -1.630 0.000 1.754) 2.394 18.646 ( 0.382 0.000 -3.312) 3.334 18.894 ( 0.665 0.000 0.621) 0.910 19.035 ( -1.439 0.000 -9.566) 9.674 19.158 ( 4.749 0.000 -11.885) 12.799 19.420 ( -2.279 0.000 -18.001) 18.144 20.422 ( 0.614 0.000 14.854) 14.867 20.519 ( -1.711 0.000 15.055) 15.152 20.775 ( -3.462 0.000 8.596) 9.267 20.938 ( -9.122 0.000 6.705) 11.321 21.065 ( 0.950 0.000 -2.780) 2.938 21.070 ( 0.660 0.000 -8.135) 8.161 21.161 ( -0.852 0.000 -7.420) 7.469 21.171 ( -1.687 0.000 -2.882) 3.340 22.554 ( 0.333 0.000 6.567) 6.575 22.575 ( -0.253 0.000 5.882) 5.887 22.636 ( 2.131 0.000 5.551) 5.946 22.651 ( 3.654 0.000 3.772) 5.251 22.810 ( 1.169 0.000 -1.242) 1.705 22.814 ( -0.576 0.000 -1.288) 1.411 22.854 ( 0.012 0.000 -1.761) 1.761 22.908 ( -2.604 0.000 -3.692) 4.518 ======================= Grid point 32 (15/24) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 6.477 0.000 9.568) 11.554 0.686 ( -6.128 0.000 6.019) 8.590 0.758 ( 2.243 0.000 6.421) 6.802 0.803 ( -3.206 0.000 3.871) 5.027 0.936 ( 0.682 0.000 -0.253) 0.727 0.977 ( -2.293 0.000 -0.294) 2.312 1.072 ( 0.994 0.000 3.218) 3.368 1.088 ( 0.620 0.000 -0.831) 1.036 1.123 ( 5.343 0.000 10.115) 11.439 1.220 ( 0.192 0.000 -0.715) 0.740 1.227 ( -4.243 0.000 7.449) 8.573 1.241 ( -1.279 0.000 -3.185) 3.432 1.377 ( 1.913 0.000 4.797) 5.164 1.401 ( 0.489 0.000 3.789) 3.820 1.433 ( 0.690 0.000 2.416) 2.513 1.440 ( -0.467 0.000 -0.497) 0.682 1.512 ( 2.129 0.000 -0.622) 2.218 1.542 ( 3.169 0.000 -6.555) 7.281 1.559 ( 0.241 0.000 0.895) 0.927 1.599 ( -2.251 0.000 -7.644) 7.968 1.619 ( 3.403 0.000 6.089) 6.975 1.647 ( -1.115 0.000 4.291) 4.434 1.685 ( 2.499 0.000 3.310) 4.147 1.692 ( 1.013 0.000 3.395) 3.543 1.708 ( 0.015 0.000 3.576) 3.576 1.734 ( -1.684 0.000 1.718) 2.406 1.783 ( 1.229 0.000 0.768) 1.449 1.827 ( -2.624 0.000 2.593) 3.689 1.850 ( 6.110 0.000 5.021) 7.909 1.858 ( 3.223 0.000 6.578) 7.325 1.921 ( -2.190 0.000 1.533) 2.673 1.930 ( -1.092 0.000 -0.575) 1.234 1.949 ( 1.777 0.000 -1.816) 2.541 1.992 ( -1.921 0.000 0.890) 2.117 1.998 ( 5.625 0.000 -0.432) 5.641 2.022 ( 2.345 0.000 3.090) 3.879 2.035 ( 5.861 0.000 -2.755) 6.476 2.047 ( -2.206 0.000 3.476) 4.117 2.149 ( -3.953 0.000 -3.386) 5.204 2.149 ( -2.166 0.000 -3.071) 3.758 2.157 ( -0.447 0.000 -2.270) 2.313 2.163 ( 3.201 0.000 -1.043) 3.367 2.175 ( -4.452 0.000 -3.546) 5.691 2.232 ( -2.868 0.000 0.023) 2.868 2.319 ( 1.563 0.000 -0.136) 1.569 2.334 ( 2.092 0.000 -2.526) 3.279 2.357 ( -2.194 0.000 0.621) 2.281 2.370 ( -1.510 0.000 -1.784) 2.337 2.445 ( 3.118 0.000 -3.128) 4.417 2.541 ( -4.500 0.000 -0.111) 4.501 2.560 ( 4.698 0.000 -3.627) 5.935 2.631 ( -1.973 0.000 -3.524) 4.039 2.632 ( 3.181 0.000 -0.997) 3.334 2.663 ( 6.184 0.000 -3.800) 7.258 2.716 ( -3.205 0.000 -1.371) 3.486 2.793 ( -4.819 0.000 0.782) 4.882 2.845 ( -0.919 0.000 2.228) 2.410 2.866 ( 0.161 0.000 -2.678) 2.683 2.872 ( -3.271 0.000 -4.335) 5.431 2.956 ( -7.127 0.000 -1.323) 7.249 3.235 ( 3.448 0.000 0.673) 3.513 3.256 ( 0.211 0.000 2.395) 2.404 3.284 ( -1.481 0.000 0.691) 1.634 3.327 ( -4.332 0.000 -1.376) 4.545 3.422 ( 3.112 0.000 -2.573) 4.038 3.447 ( 2.951 0.000 -4.217) 5.147 3.483 ( -1.450 0.000 -3.139) 3.458 3.486 ( -3.162 0.000 -3.239) 4.526 3.613 ( 2.879 0.000 2.821) 4.031 3.619 ( 3.100 0.000 2.372) 3.903 3.664 ( -2.027 0.000 -0.501) 2.088 3.677 ( -1.928 0.000 -1.018) 2.180 4.076 ( 1.126 0.000 5.921) 6.027 4.104 ( 5.228 0.000 4.894) 7.161 4.108 ( -2.404 0.000 5.492) 5.995 4.222 ( -5.541 0.000 4.924) 7.413 4.230 ( 0.816 0.000 1.125) 1.390 4.243 ( 1.465 0.000 3.487) 3.782 4.286 ( -5.287 0.000 1.820) 5.592 4.323 ( -5.794 0.000 3.404) 6.720 4.603 ( 0.043 0.000 -1.454) 1.455 4.612 ( -0.870 0.000 -2.580) 2.723 4.616 ( 1.550 0.000 2.858) 3.251 4.648 ( -1.347 0.000 1.734) 2.196 4.718 ( 1.853 0.000 0.606) 1.950 4.751 ( -1.588 0.000 0.015) 1.588 4.770 ( 4.183 0.000 -0.051) 4.184 4.813 ( 0.256 0.000 -1.371) 1.395 4.847 ( 2.383 0.000 1.770) 2.968 4.861 ( 0.352 0.000 -2.224) 2.252 4.892 ( -1.879 0.000 -1.404) 2.346 4.911 ( -4.160 0.000 -1.891) 4.570 4.948 ( -0.229 0.000 7.704) 7.707 4.962 ( -1.522 0.000 3.172) 3.518 4.969 ( 1.061 0.000 6.152) 6.243 4.997 ( -1.769 0.000 6.205) 6.452 5.127 ( 3.850 0.000 -3.050) 4.911 5.164 ( 5.257 0.000 -2.698) 5.909 5.175 ( -0.167 0.000 -4.767) 4.769 5.234 ( -1.307 0.000 -4.785) 4.961 5.380 ( 5.233 0.000 -2.878) 5.972 5.467 ( -3.279 0.000 -3.517) 4.809 5.505 ( 4.804 0.000 -5.416) 7.240 5.582 ( -1.565 0.000 -5.798) 6.006 5.872 ( 5.853 0.000 1.740) 6.106 5.884 ( 6.338 0.000 2.968) 6.998 6.055 ( -9.716 0.000 1.839) 9.888 6.056 ( -11.457 0.000 1.470) 11.551 6.111 ( 1.091 0.000 -4.420) 4.553 6.154 ( -2.848 0.000 -2.197) 3.597 6.162 ( 1.768 0.000 -5.320) 5.606 6.185 ( -1.336 0.000 -2.928) 3.218 6.524 ( 1.993 0.000 4.639) 5.049 6.572 ( -3.083 0.000 4.401) 5.374 6.611 ( 3.692 0.000 -0.318) 3.705 6.680 ( -2.098 0.000 -0.243) 2.112 6.720 ( 8.672 0.000 -1.263) 8.763 6.764 ( 0.619 0.000 2.514) 2.589 6.790 ( -2.048 0.000 -0.555) 2.122 6.873 ( -6.193 0.000 -3.608) 7.168 6.981 ( 1.081 0.000 4.013) 4.156 6.984 ( 0.603 0.000 3.647) 3.696 7.013 ( 1.713 0.000 3.526) 3.920 7.029 ( 0.415 0.000 2.043) 2.085 7.243 ( 4.145 0.000 -1.461) 4.395 7.319 ( -2.980 0.000 -3.980) 4.972 7.404 ( 7.065 0.000 2.530) 7.504 7.406 ( 3.787 0.000 -4.385) 5.794 7.444 ( 0.411 0.000 -5.032) 5.049 7.510 ( 3.641 0.000 -3.067) 4.761 7.521 ( -4.121 0.000 0.983) 4.237 7.582 ( -4.411 0.000 -0.673) 4.462 7.649 ( 1.321 0.000 0.747) 1.517 7.711 ( -4.176 0.000 2.077) 4.664 7.719 ( 2.345 0.000 -2.155) 3.185 7.773 ( -3.149 0.000 -1.758) 3.607 8.003 ( 2.142 0.000 2.554) 3.334 8.040 ( -1.700 0.000 0.725) 1.848 8.106 ( 2.908 0.000 -2.683) 3.957 8.173 ( -4.132 0.000 -1.827) 4.518 8.838 ( 2.920 0.000 0.474) 2.959 8.838 ( 2.912 0.000 0.414) 2.941 8.888 ( -2.207 0.000 -1.034) 2.437 8.890 ( -2.325 0.000 -1.134) 2.586 10.425 ( 2.531 0.000 14.466) 14.685 10.463 ( 3.499 0.000 13.933) 14.366 10.481 ( -3.235 0.000 14.984) 15.329 10.527 ( -3.051 0.000 14.506) 14.823 11.252 ( 2.394 0.000 -9.812) 10.100 11.286 ( 0.614 0.000 -10.352) 10.370 11.297 ( -2.219 0.000 -9.367) 9.626 11.324 ( -3.166 0.000 -10.064) 10.550 13.937 ( 3.414 0.000 2.153) 4.036 13.945 ( 3.695 0.000 1.256) 3.903 14.008 ( -3.634 0.000 -0.725) 3.706 14.014 ( -3.176 0.000 -1.190) 3.392 14.313 ( 0.752 0.000 2.179) 2.305 14.330 ( -0.935 0.000 1.873) 2.094 14.387 ( 0.768 0.000 -0.685) 1.029 14.397 ( -0.539 0.000 -0.720) 0.899 15.319 ( 2.795 0.000 -2.694) 3.882 15.357 ( -1.088 0.000 -3.912) 4.061 15.364 ( 1.946 0.000 -5.106) 5.464 15.385 ( -0.182 0.000 -5.303) 5.306 15.615 ( 0.151 0.000 2.080) 2.086 15.617 ( 0.032 0.000 1.484) 1.484 15.766 ( 3.689 0.000 -4.618) 5.910 15.826 ( -2.246 0.000 -6.219) 6.612 18.445 ( 3.755 0.000 3.318) 5.011 18.514 ( -3.251 0.000 2.553) 4.134 18.569 ( 3.574 0.000 2.727) 4.495 18.629 ( -2.316 0.000 0.165) 2.322 18.930 ( 3.053 0.000 -4.018) 5.046 18.992 ( -3.042 0.000 -7.627) 8.212 19.260 ( 5.522 0.000 -14.988) 15.973 19.356 ( -4.380 0.000 -16.951) 17.508 20.442 ( 1.546 0.000 14.807) 14.888 20.479 ( -2.220 0.000 14.861) 15.026 20.729 ( -0.429 0.000 11.416) 11.424 20.780 ( -5.986 0.000 12.033) 13.439 21.091 ( 1.801 0.000 -3.460) 3.901 21.098 ( 1.873 0.000 -9.200) 9.388 21.131 ( -2.261 0.000 -3.513) 4.178 21.134 ( -1.820 0.000 -8.500) 8.693 22.561 ( 0.434 0.000 6.155) 6.170 22.569 ( -0.355 0.000 5.831) 5.842 22.680 ( 2.250 0.000 4.972) 5.458 22.702 ( 0.705 0.000 3.901) 3.964 22.812 ( 1.009 0.000 -1.988) 2.229 22.834 ( 1.200 0.000 -1.041) 1.588 22.851 ( -0.506 0.000 -1.281) 1.377 22.853 ( -2.834 0.000 -2.535) 3.802 ======================= Grid point 35 (16/24) ======================= q-point: ( 0.00 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 0.000 2.930 14.583) 14.875 0.627 ( 0.000 13.722 7.849) 15.808 0.715 ( 0.000 -5.743 12.713) 13.950 0.807 ( 0.000 2.407 3.552) 4.291 0.883 ( 0.000 -8.533 4.682) 9.733 0.900 ( 0.000 -5.631 1.648) 5.867 1.068 ( 0.000 5.736 -0.069) 5.736 1.177 ( 0.000 -3.933 0.897) 4.034 1.184 ( 0.000 5.574 18.310) 19.140 1.239 ( 0.000 3.125 -7.097) 7.754 1.248 ( 0.000 1.006 8.287) 8.348 1.286 ( 0.000 2.217 -5.210) 5.662 1.298 ( 0.000 1.706 13.441) 13.549 1.357 ( 0.000 -2.417 1.253) 2.723 1.367 ( 0.000 3.871 -2.183) 4.444 1.417 ( 0.000 1.207 3.284) 3.499 1.462 ( 0.000 -1.637 1.326) 2.107 1.472 ( 0.000 -3.122 -2.083) 3.753 1.520 ( 0.000 3.672 1.919) 4.143 1.553 ( 0.000 1.465 2.836) 3.192 1.591 ( 0.000 -1.427 0.975) 1.728 1.622 ( 0.000 -0.087 -0.774) 0.779 1.625 ( 0.000 -0.467 4.436) 4.460 1.684 ( 0.000 -4.212 4.955) 6.503 1.684 ( 0.000 -1.263 0.073) 1.265 1.752 ( 0.000 -5.621 -1.559) 5.833 1.765 ( 0.000 2.481 3.690) 4.446 1.801 ( 0.000 0.132 2.301) 2.304 1.826 ( 0.000 0.373 -3.024) 3.047 1.852 ( 0.000 -3.264 -1.623) 3.645 1.887 ( 0.000 4.480 1.633) 4.769 1.909 ( 0.000 -1.001 -0.547) 1.141 1.931 ( 0.000 -4.104 -2.309) 4.709 1.961 ( 0.000 -0.985 -5.239) 5.330 1.973 ( 0.000 -0.527 -0.343) 0.629 1.996 ( 0.000 -0.754 -2.047) 2.181 2.022 ( 0.000 6.783 -3.161) 7.484 2.087 ( 0.000 1.497 -0.713) 1.658 2.090 ( 0.000 1.022 -1.737) 2.015 2.115 ( 0.000 -2.131 0.157) 2.137 2.147 ( 0.000 -2.095 -0.940) 2.296 2.166 ( 0.000 1.202 0.477) 1.294 2.218 ( 0.000 -2.916 -1.052) 3.100 2.230 ( 0.000 -6.943 -6.921) 9.803 2.289 ( 0.000 0.860 -6.851) 6.904 2.304 ( 0.000 0.662 -1.859) 1.973 2.322 ( 0.000 -2.234 -4.464) 4.992 2.335 ( 0.000 -1.540 -0.764) 1.719 2.484 ( 0.000 -0.208 -0.592) 0.627 2.486 ( 0.000 2.865 -5.364) 6.081 2.495 ( 0.000 -0.915 -1.132) 1.455 2.542 ( 0.000 -1.903 -5.183) 5.521 2.736 ( 0.000 3.333 -0.547) 3.378 2.745 ( 0.000 4.031 0.053) 4.031 2.783 ( 0.000 -0.767 0.384) 0.858 2.800 ( 0.000 -0.179 3.194) 3.199 2.872 ( 0.000 3.682 0.369) 3.700 2.946 ( 0.000 -2.459 2.049) 3.201 3.014 ( 0.000 0.563 0.006) 0.563 3.032 ( 0.000 -0.566 0.120) 0.579 3.285 ( 0.000 3.152 0.708) 3.231 3.321 ( 0.000 0.161 1.168) 1.179 3.330 ( 0.000 -0.371 1.316) 1.368 3.353 ( 0.000 -2.784 0.701) 2.871 3.425 ( 0.000 0.345 2.615) 2.638 3.439 ( 0.000 -0.762 2.648) 2.755 3.473 ( 0.000 -0.066 -1.182) 1.184 3.478 ( 0.000 -0.310 -1.619) 1.648 3.591 ( 0.000 0.655 0.959) 1.161 3.601 ( 0.000 -0.281 1.689) 1.712 3.654 ( 0.000 0.992 -5.328) 5.419 3.665 ( 0.000 -0.237 -5.431) 5.436 4.059 ( 0.000 1.865 2.071) 2.786 4.085 ( 0.000 0.005 3.367) 3.367 4.226 ( 0.000 2.464 9.172) 9.498 4.227 ( 0.000 1.018 -3.044) 3.210 4.247 ( 0.000 -0.639 -4.468) 4.514 4.317 ( 0.000 -5.758 7.879) 9.759 4.504 ( 0.000 1.460 3.687) 3.965 4.516 ( 0.000 0.089 3.953) 3.954 4.584 ( 0.000 0.296 -0.634) 0.700 4.596 ( 0.000 -0.876 0.158) 0.890 4.665 ( 0.000 0.556 3.974) 4.013 4.680 ( 0.000 -0.839 3.637) 3.732 4.698 ( 0.000 0.196 -1.530) 1.542 4.711 ( 0.000 -0.921 -3.304) 3.430 4.763 ( 0.000 0.154 1.378) 1.387 4.771 ( 0.000 -0.428 2.454) 2.491 4.786 ( 0.000 0.908 -1.530) 1.779 4.791 ( 0.000 0.526 -2.094) 2.159 4.920 ( 0.000 2.161 9.009) 9.264 4.948 ( 0.000 -0.831 9.956) 9.991 5.023 ( 0.000 3.625 -1.565) 3.948 5.026 ( 0.000 1.213 -6.302) 6.417 5.048 ( 0.000 1.141 -6.049) 6.156 5.048 ( 0.000 0.372 6.433) 6.444 5.057 ( 0.000 -0.482 6.538) 6.555 5.062 ( 0.000 -1.462 -5.167) 5.370 5.076 ( 0.000 -0.997 -5.502) 5.591 5.089 ( 0.000 -2.043 -1.906) 2.795 5.273 ( 0.000 2.464 -2.267) 3.348 5.332 ( 0.000 -2.602 -1.622) 3.067 5.490 ( 0.000 0.498 -1.290) 1.383 5.503 ( 0.000 -0.512 -1.618) 1.697 5.915 ( 0.000 2.074 -2.886) 3.554 5.935 ( 0.000 0.018 -5.133) 5.133 5.936 ( 0.000 -0.132 -6.093) 6.094 5.954 ( 0.000 -1.452 -2.590) 2.969 6.252 ( 0.000 0.138 2.133) 2.137 6.255 ( 0.000 -0.064 2.161) 2.162 6.403 ( 0.000 0.218 -3.086) 3.094 6.408 ( 0.000 -0.230 -3.184) 3.192 6.542 ( 0.000 2.233 3.160) 3.869 6.573 ( 0.000 -0.179 0.967) 0.984 6.576 ( 0.000 4.647 1.309) 4.827 6.668 ( 0.000 -3.101 -1.013) 3.262 6.734 ( 0.000 0.809 -0.271) 0.853 6.752 ( 0.000 -0.444 0.451) 0.633 6.774 ( 0.000 -3.754 -0.259) 3.763 6.784 ( 0.000 -2.816 0.116) 2.818 6.945 ( 0.000 0.136 4.534) 4.536 6.952 ( 0.000 -0.375 4.206) 4.223 6.954 ( 0.000 2.682 4.976) 5.652 7.004 ( 0.000 -0.548 2.891) 2.943 7.188 ( 0.000 3.750 -0.380) 3.769 7.193 ( 0.000 2.984 -2.066) 3.630 7.279 ( 0.000 -4.497 -4.425) 6.309 7.282 ( 0.000 -4.946 -1.927) 5.308 7.452 ( 0.000 3.456 -3.016) 4.587 7.483 ( 0.000 1.719 -1.172) 2.080 7.533 ( 0.000 4.025 -4.418) 5.977 7.604 ( 0.000 -2.428 -2.762) 3.677 7.687 ( 0.000 -0.662 1.309) 1.467 7.732 ( 0.000 -4.170 1.735) 4.517 7.804 ( 0.000 4.349 -4.701) 6.405 7.912 ( 0.000 2.406 5.214) 5.743 7.917 ( 0.000 -6.231 -4.557) 7.719 7.940 ( 0.000 -0.233 6.740) 6.744 8.188 ( 0.000 5.017 -2.213) 5.484 8.267 ( 0.000 -2.581 -2.202) 3.393 8.766 ( 0.000 0.116 2.419) 2.422 8.769 ( 0.000 -0.070 2.499) 2.500 8.929 ( 0.000 0.062 -2.322) 2.323 8.930 ( 0.000 -0.058 -2.482) 2.482 10.374 ( 0.000 0.070 12.493) 12.493 10.376 ( 0.000 -0.123 13.136) 13.137 10.565 ( 0.000 0.366 15.069) 15.074 10.573 ( 0.000 -0.317 14.947) 14.950 11.219 ( 0.000 1.967 -10.594) 10.776 11.274 ( 0.000 -2.965 -10.944) 11.339 11.369 ( 0.000 1.695 -9.631) 9.779 11.416 ( 0.000 -2.913 -11.784) 12.138 13.867 ( 0.000 0.349 4.220) 4.235 13.876 ( 0.000 -0.435 4.617) 4.638 14.075 ( 0.000 0.274 -3.707) 3.717 14.080 ( 0.000 -0.190 -4.173) 4.178 14.332 ( 0.000 2.709 1.005) 2.890 14.342 ( 0.000 0.269 1.130) 1.161 14.347 ( 0.000 -0.217 1.454) 1.470 14.393 ( 0.000 -2.724 -0.953) 2.886 15.237 ( 0.000 0.116 0.044) 0.124 15.241 ( 0.000 -0.255 -0.033) 0.257 15.359 ( 0.000 0.175 -4.416) 4.420 15.363 ( 0.000 -0.159 -4.450) 4.453 15.635 ( 0.000 1.416 1.611) 2.145 15.653 ( 0.000 4.182 0.927) 4.283 15.669 ( 0.000 -1.466 -0.326) 1.502 15.764 ( 0.000 -5.851 -1.630) 6.074 18.392 ( 0.000 2.843 4.032) 4.933 18.455 ( 0.000 -2.652 4.195) 4.963 18.614 ( 0.000 3.006 0.952) 3.153 18.656 ( 0.000 0.067 -2.222) 2.223 18.916 ( 0.000 3.556 -1.395) 3.820 19.035 ( 0.000 -6.092 -7.595) 9.736 19.196 ( 0.000 10.698 -16.038) 19.279 19.381 ( 0.000 -5.991 -18.580) 19.522 20.451 ( 0.000 2.983 14.527) 14.830 20.514 ( 0.000 -2.310 14.579) 14.761 20.850 ( 0.000 3.760 7.251) 8.168 20.982 ( 0.000 -8.031 4.801) 9.357 21.029 ( 0.000 0.684 -6.054) 6.093 21.046 ( 0.000 -0.827 -3.806) 3.895 21.171 ( 0.000 0.460 -5.294) 5.314 21.182 ( 0.000 -0.486 -3.325) 3.361 22.557 ( 0.000 0.608 6.579) 6.607 22.571 ( 0.000 -0.575 6.216) 6.242 22.604 ( 0.000 0.311 5.497) 5.506 22.613 ( 0.000 -0.454 5.811) 5.828 22.800 ( 0.000 0.352 -1.461) 1.502 22.812 ( 0.000 -0.643 -1.412) 1.552 22.872 ( 0.000 1.530 -2.369) 2.820 22.910 ( 0.000 -1.933 -3.514) 4.011 ======================= Grid point 36 (17/24) ======================= q-point: ( 0.20 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 0.374 10.252 7.730) 12.845 0.695 ( 4.745 1.483 9.307) 10.552 0.754 ( -1.452 -0.801 6.125) 6.345 0.846 ( 5.098 -3.734 6.886) 9.346 0.857 ( -0.160 -1.733 2.461) 3.015 0.912 ( 1.398 -4.155 1.022) 4.502 1.101 ( -2.484 1.482 8.507) 8.986 1.127 ( 0.079 0.990 4.184) 4.300 1.158 ( -2.261 5.300 -0.664) 5.800 1.242 ( -0.786 1.761 4.189) 4.612 1.245 ( -0.951 -0.161 -1.892) 2.123 1.285 ( 0.424 -1.209 3.314) 3.553 1.331 ( 3.006 4.157 4.621) 6.904 1.382 ( 1.543 -1.068 1.105) 2.178 1.420 ( 1.404 1.973 1.714) 2.967 1.430 ( 3.722 -2.208 1.379) 4.542 1.442 ( 2.440 -0.577 2.323) 3.418 1.482 ( 1.042 0.501 0.350) 1.208 1.549 ( 1.729 0.382 2.703) 3.232 1.553 ( 0.364 1.856 1.501) 2.414 1.587 ( -1.665 -0.159 -0.105) 1.676 1.610 ( 1.132 -1.816 3.532) 4.130 1.648 ( 1.986 -1.167 1.825) 2.939 1.672 ( -0.255 -4.532 4.252) 6.219 1.735 ( 2.632 -0.130 2.011) 3.315 1.744 ( -0.478 0.533 3.122) 3.203 1.769 ( 0.542 -0.330 0.461) 0.784 1.782 ( -0.846 0.479 1.406) 1.710 1.844 ( 1.062 0.344 -3.423) 3.600 1.867 ( 0.616 -0.835 2.253) 2.480 1.900 ( 2.768 1.107 -0.822) 3.093 1.921 ( -0.114 -0.534 -1.129) 1.254 1.930 ( 1.742 -1.780 -1.375) 2.845 1.946 ( -1.301 2.695 -1.554) 3.372 1.975 ( 0.358 -1.799 -1.094) 2.136 1.990 ( -0.009 -3.335 -0.867) 3.446 2.018 ( -0.392 3.009 -0.914) 3.169 2.069 ( -0.755 0.874 -0.128) 1.162 2.107 ( -0.183 0.160 -0.283) 0.373 2.132 ( -1.353 -1.782 -0.771) 2.367 2.143 ( 1.966 -0.174 -2.302) 3.032 2.158 ( -0.315 -0.812 0.284) 0.916 2.211 ( -0.893 -2.064 -1.134) 2.518 2.253 ( 1.714 -5.923 -4.972) 7.921 2.267 ( -2.264 0.980 -5.576) 6.098 2.301 ( -1.818 -1.541 -3.411) 4.161 2.326 ( 1.117 -0.367 -1.649) 2.025 2.338 ( -0.376 -1.948 -1.316) 2.381 2.478 ( 0.623 1.908 -3.695) 4.205 2.488 ( 1.221 -0.192 -2.163) 2.491 2.527 ( 2.478 0.412 -2.757) 3.729 2.559 ( 2.150 -1.550 -4.383) 5.122 2.685 ( -2.839 2.154 -1.031) 3.709 2.699 ( -2.439 1.276 -0.166) 2.758 2.824 ( -1.165 4.511 3.263) 5.688 2.833 ( 1.885 1.754 1.821) 3.154 2.862 ( 0.679 0.594 -0.111) 0.909 2.913 ( -3.408 -2.246 -0.030) 4.082 2.987 ( -3.626 1.206 -1.964) 4.296 3.015 ( -0.993 -1.316 -2.000) 2.592 3.294 ( -6.283 1.175 2.037) 6.709 3.300 ( -0.164 2.410 -0.461) 2.459 3.316 ( -5.556 -0.563 3.572) 6.629 3.340 ( 0.977 -0.542 -0.066) 1.119 3.368 ( 2.521 -0.532 -0.690) 2.667 3.383 ( 1.412 -1.805 -0.136) 2.296 3.517 ( 0.040 0.461 -1.615) 1.680 3.527 ( 0.151 -0.518 -1.614) 1.701 3.575 ( 0.314 0.505 1.793) 1.890 3.582 ( 0.180 -0.137 1.391) 1.409 3.678 ( 0.785 0.214 -3.128) 3.232 3.681 ( 1.332 0.134 -3.339) 3.598 4.061 ( 0.465 1.592 2.362) 2.886 4.079 ( -0.330 0.364 3.902) 3.933 4.185 ( -3.066 1.135 7.143) 7.855 4.218 ( -2.555 -1.643 0.651) 3.107 4.230 ( -0.160 1.592 -0.503) 1.677 4.283 ( -2.846 -3.481 5.076) 6.781 4.444 ( -6.018 1.548 3.630) 7.197 4.453 ( -6.026 0.309 3.814) 7.138 4.588 ( -0.208 -0.239 0.391) 0.503 4.598 ( -0.071 -0.872 -1.080) 1.390 4.649 ( -1.673 0.292 -0.787) 1.872 4.656 ( -0.796 -0.388 0.324) 0.943 4.687 ( 1.679 0.321 2.082) 2.694 4.693 ( 1.953 -0.170 2.048) 2.835 4.780 ( 0.226 0.608 -0.942) 1.143 4.792 ( 1.061 -0.333 -0.760) 1.347 4.827 ( 1.657 1.119 0.938) 2.208 4.846 ( 2.360 -0.235 -0.582) 2.442 4.915 ( 0.226 1.060 3.042) 3.229 4.937 ( -0.903 -0.860 5.762) 5.895 4.969 ( -1.033 1.258 3.079) 3.483 4.989 ( -3.119 -0.309 -1.675) 3.554 5.021 ( -2.739 0.543 5.623) 6.278 5.029 ( -1.956 -0.123 6.547) 6.834 5.068 ( 2.397 -0.598 -3.855) 4.579 5.071 ( 1.657 -0.757 -3.687) 4.113 5.152 ( 4.859 2.051 -5.089) 7.329 5.185 ( 4.983 -0.947 -4.929) 7.072 5.314 ( 3.945 2.492 -2.839) 5.462 5.380 ( 3.881 -3.220 -3.624) 6.210 5.507 ( 1.345 1.144 -2.152) 2.784 5.531 ( 2.748 -0.960 -2.357) 3.746 5.846 ( -1.777 0.656 -0.861) 2.081 5.859 ( -2.745 -0.546 -2.295) 3.620 6.043 ( 5.325 1.106 -5.372) 7.645 6.066 ( 5.661 -1.015 -5.181) 7.741 6.215 ( -3.329 0.071 0.588) 3.381 6.218 ( -3.237 -0.117 0.608) 3.295 6.286 ( -10.208 0.244 -0.959) 10.255 6.289 ( -10.072 -0.016 -0.912) 10.113 6.526 ( -1.349 2.028 2.849) 3.748 6.561 ( -1.470 -0.988 1.635) 2.410 6.610 ( 3.797 1.775 0.505) 4.221 6.636 ( -1.193 -0.707 2.011) 2.443 6.700 ( 0.900 1.766 0.027) 1.982 6.761 ( 0.100 -3.629 -0.015) 3.630 6.810 ( 0.571 2.102 0.074) 2.179 6.854 ( 3.176 -2.298 0.040) 3.920 6.925 ( 1.188 -1.642 4.858) 5.264 6.942 ( 0.675 -2.567 3.546) 4.429 7.024 ( 0.614 2.925 0.394) 3.015 7.039 ( 2.721 1.804 2.372) 4.035 7.224 ( 3.002 3.038 -1.584) 4.555 7.234 ( 4.659 1.078 0.233) 4.788 7.271 ( 1.274 -3.490 -2.425) 4.437 7.332 ( 3.039 -5.216 -3.061) 6.768 7.473 ( -0.830 4.200 -2.381) 4.898 7.489 ( 3.268 3.256 -3.345) 5.699 7.572 ( 2.344 1.943 -3.179) 4.402 7.601 ( 0.597 -2.202 -1.675) 2.831 7.663 ( -2.086 -1.761 -0.147) 2.734 7.688 ( -3.853 -2.770 1.745) 5.056 7.778 ( -2.541 3.283 -2.440) 4.815 7.851 ( -3.710 -1.477 1.005) 4.118 7.964 ( 2.031 -0.128 3.930) 4.426 7.970 ( 2.533 -1.902 -0.546) 3.214 8.170 ( -1.580 4.150 -1.693) 4.752 8.233 ( -3.130 -1.943 -1.674) 4.046 8.787 ( 2.073 0.052 1.830) 2.765 8.789 ( 2.007 -0.038 1.882) 2.751 8.920 ( -0.987 0.084 -2.030) 2.259 8.921 ( -0.996 -0.041 -2.150) 2.370 10.392 ( 1.556 0.231 13.528) 13.619 10.398 ( 2.274 -0.329 12.988) 13.189 10.545 ( -2.034 0.655 15.034) 15.185 10.560 ( -1.446 -0.673 14.778) 14.864 11.228 ( 1.005 1.383 -10.338) 10.478 11.268 ( -0.430 -2.205 -10.607) 10.842 11.350 ( -1.869 1.226 -9.559) 9.817 11.379 ( -3.200 -1.571 -10.496) 11.085 13.887 ( 2.088 0.163 3.572) 4.140 13.891 ( 1.734 -0.076 3.835) 4.209 14.060 ( -1.597 0.179 -3.133) 3.521 14.063 ( -1.850 -0.052 -3.336) 3.815 14.316 ( -0.416 1.094 1.856) 2.194 14.337 ( -0.774 -0.726 1.610) 1.928 14.371 ( 1.489 0.845 -0.058) 1.713 14.396 ( 0.083 -1.314 -0.571) 1.435 15.269 ( 2.846 0.557 -1.315) 3.185 15.288 ( 3.642 -1.183 -2.646) 4.654 15.367 ( 0.643 0.296 -4.480) 4.535 15.372 ( 0.820 -0.200 -4.638) 4.714 15.631 ( -0.312 1.264 1.777) 2.203 15.641 ( -0.570 1.450 0.816) 1.759 15.701 ( 2.494 0.735 -1.359) 2.934 15.777 ( 0.941 -5.114 -2.904) 5.956 18.416 ( 2.522 2.879 3.902) 5.466 18.480 ( 2.543 -2.621 4.000) 5.417 18.599 ( -1.609 3.121 1.466) 3.805 18.651 ( -0.834 -0.862 -0.931) 1.518 18.937 ( 2.328 4.802 -3.437) 6.348 19.065 ( 2.504 -5.089 -8.989) 10.629 19.183 ( -0.935 8.536 -15.213) 17.469 19.356 ( -2.536 -6.135 -17.940) 19.129 20.453 ( 0.241 2.626 14.596) 14.832 20.505 ( -0.881 -1.681 14.640) 14.763 20.789 ( -5.056 2.078 9.453) 10.920 20.873 ( -8.203 -5.146 9.108) 13.294 21.058 ( 1.705 -0.147 -6.232) 6.462 21.063 ( 1.360 -0.465 -5.135) 5.332 21.162 ( -1.053 0.199 -6.039) 6.133 21.168 ( -1.455 -0.272 -4.080) 4.340 22.560 ( 0.219 0.528 6.406) 6.432 22.571 ( -0.081 -0.398 6.049) 6.063 22.635 ( 2.353 0.038 5.309) 5.807 22.642 ( 3.017 -0.605 4.540) 5.484 22.809 ( 0.632 0.202 -1.288) 1.449 22.815 ( 0.457 -0.227 -1.262) 1.361 22.864 ( -0.712 1.003 -2.131) 2.460 22.891 ( -1.818 -1.319 -2.924) 3.688 ======================= Grid point 37 (18/24) ======================= q-point: ( 0.40 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 1.556 4.378 6.020) 7.604 0.682 ( -3.157 -0.653 3.651) 4.871 0.774 ( 2.743 2.751 5.590) 6.807 0.827 ( -2.097 0.262 4.918) 5.353 0.941 ( 1.985 0.032 0.796) 2.139 0.955 ( 2.001 -1.715 0.698) 2.726 1.048 ( -1.772 0.400 6.243) 6.502 1.058 ( -1.334 -0.819 7.599) 7.759 1.192 ( -2.205 -0.363 3.303) 3.988 1.196 ( -2.529 -1.561 2.587) 3.940 1.240 ( 4.894 5.344 -0.644) 7.275 1.314 ( -1.453 3.676 0.634) 4.003 1.357 ( 1.727 -2.365 0.388) 2.954 1.384 ( -1.066 -1.643 1.118) 2.255 1.431 ( 1.717 1.052 -0.634) 2.111 1.462 ( -0.788 1.424 1.338) 2.107 1.508 ( 2.501 -1.400 -2.845) 4.039 1.526 ( -0.796 -3.447 -3.185) 4.761 1.541 ( 0.538 1.037 1.646) 2.018 1.559 ( -0.599 -0.448 2.085) 2.215 1.619 ( 3.273 -0.163 4.104) 5.252 1.643 ( 0.330 -1.368 6.343) 6.498 1.681 ( 1.420 -0.221 2.575) 2.949 1.688 ( 0.891 -0.780 2.418) 2.693 1.738 ( 0.844 2.594 1.104) 2.943 1.755 ( -0.163 1.878 1.163) 2.216 1.781 ( 1.631 -0.744 2.009) 2.692 1.813 ( 0.736 -2.048 3.918) 4.482 1.867 ( 1.086 1.025 -1.273) 1.962 1.882 ( -0.086 2.051 0.002) 2.052 1.909 ( 2.972 1.445 4.177) 5.326 1.936 ( 0.151 0.477 3.259) 3.297 1.971 ( 2.327 0.798 -1.278) 2.772 1.992 ( 2.775 -0.828 0.489) 2.937 2.002 ( 1.703 -2.512 0.896) 3.164 2.018 ( 4.909 0.634 -0.966) 5.043 2.032 ( 1.083 0.423 0.862) 1.447 2.041 ( -0.549 -0.238 0.854) 1.043 2.082 ( -0.488 -3.361 -0.347) 3.414 2.099 ( -2.171 -3.195 -2.050) 4.373 2.141 ( -2.539 -0.949 0.469) 2.751 2.157 ( -4.648 -1.643 -0.760) 4.988 2.185 ( 0.905 1.367 -2.040) 2.617 2.215 ( -1.966 0.251 -1.679) 2.598 2.264 ( -1.250 -2.930 -1.220) 3.411 2.278 ( -0.006 -2.723 -0.255) 2.735 2.306 ( -1.686 -2.350 -2.731) 3.977 2.321 ( -1.354 -2.683 -1.762) 3.484 2.517 ( 3.083 3.413 -2.833) 5.402 2.541 ( 2.458 0.434 -2.664) 3.651 2.591 ( 3.572 0.260 -3.152) 4.771 2.616 ( 2.117 -1.841 -3.657) 4.609 2.643 ( -0.457 1.543 -2.690) 3.135 2.662 ( -1.625 0.339 -1.653) 2.343 2.768 ( -3.244 3.000 -2.294) 4.979 2.803 ( -5.587 -0.117 -1.070) 5.689 2.869 ( 0.470 1.253 2.308) 2.668 2.873 ( 1.673 0.636 0.139) 1.795 2.912 ( -3.351 2.714 -2.831) 5.158 2.952 ( -5.459 -0.854 -1.372) 5.693 3.242 ( 2.499 0.609 1.440) 2.948 3.254 ( 0.624 -0.360 2.478) 2.581 3.295 ( -2.119 1.153 -0.584) 2.482 3.320 ( -3.824 -0.797 -1.407) 4.152 3.412 ( 1.956 -0.301 -3.361) 3.900 3.424 ( 1.145 -1.333 -3.902) 4.280 3.503 ( -0.161 1.184 -2.991) 3.221 3.508 ( -0.602 0.798 -3.017) 3.178 3.611 ( 2.520 -0.025 2.091) 3.274 3.615 ( 2.506 -0.309 1.674) 3.030 3.672 ( -1.446 0.601 -0.216) 1.581 3.680 ( -1.656 0.002 -0.739) 1.814 4.078 ( 1.601 0.376 4.031) 4.354 4.090 ( 1.360 -0.000 5.148) 5.325 4.132 ( -2.012 0.471 6.115) 6.454 4.156 ( -3.749 -2.887 4.701) 6.670 4.245 ( 1.563 0.701 2.000) 2.633 4.253 ( 1.009 0.259 3.246) 3.409 4.322 ( -5.425 1.654 2.751) 6.304 4.334 ( -5.372 0.404 3.410) 6.375 4.591 ( 0.433 -0.416 -0.828) 1.023 4.595 ( -0.009 -0.649 -1.471) 1.608 4.638 ( 0.104 0.763 0.622) 0.990 4.647 ( -0.620 -0.189 1.024) 1.211 4.726 ( 1.952 0.764 0.743) 2.223 4.744 ( 1.341 -0.708 0.543) 1.610 4.779 ( 0.599 0.915 -0.693) 1.295 4.802 ( -0.395 -1.008 -1.124) 1.561 4.850 ( 1.652 0.448 0.452) 1.770 4.863 ( 0.785 -0.353 -0.094) 0.866 4.898 ( -1.786 0.544 -1.831) 2.615 4.909 ( -2.692 -0.271 -1.784) 3.241 4.953 ( -0.380 0.223 5.752) 5.769 4.957 ( -0.896 0.065 6.735) 6.795 4.979 ( -0.703 0.523 4.946) 5.024 4.991 ( -1.585 -0.507 6.048) 6.273 5.132 ( 4.210 0.522 -2.928) 5.155 5.147 ( 4.190 -0.887 -2.677) 5.051 5.201 ( 0.247 1.544 -4.609) 4.867 5.227 ( -0.871 -0.772 -4.609) 4.754 5.400 ( 4.498 1.795 -3.735) 6.116 5.444 ( 1.553 -2.014 -4.443) 5.120 5.519 ( 0.518 1.460 -4.934) 5.172 5.559 ( -1.359 -1.917 -5.545) 6.023 5.877 ( 5.962 0.413 1.957) 6.289 5.884 ( 6.181 -0.124 2.556) 6.690 6.052 ( -9.733 0.044 1.379) 9.830 6.056 ( -10.377 -0.234 1.631) 10.507 6.121 ( 0.247 0.841 -3.981) 4.076 6.139 ( -0.758 -0.851 -3.477) 3.659 6.174 ( -0.679 0.568 -3.659) 3.765 6.182 ( -1.256 -0.273 -3.067) 3.326 6.519 ( 0.595 0.082 3.707) 3.755 6.538 ( -1.119 -1.651 3.072) 3.662 6.649 ( 2.468 1.989 1.964) 3.729 6.678 ( 1.247 -0.656 1.310) 1.924 6.747 ( 3.354 1.696 -1.368) 4.000 6.772 ( 0.474 -0.480 -1.919) 2.034 6.795 ( 0.082 2.389 2.089) 3.174 6.860 ( -2.880 -2.749 -1.655) 4.312 6.946 ( 1.710 -0.333 4.793) 5.100 6.985 ( -1.026 0.647 -0.258) 1.240 7.001 ( 1.752 -0.676 2.669) 3.264 7.050 ( -1.569 -0.788 0.405) 1.802 7.274 ( 2.479 3.342 -0.582) 4.202 7.301 ( 0.453 0.704 -0.851) 1.194 7.345 ( 4.766 -3.189 0.166) 5.737 7.377 ( 1.146 -4.903 -2.493) 5.619 7.475 ( 1.956 3.763 -2.181) 4.768 7.528 ( -1.336 -0.229 -1.399) 1.948 7.571 ( -0.070 3.364 -0.213) 3.371 7.608 ( -3.299 -1.110 0.422) 3.506 7.633 ( 2.002 0.393 -1.171) 2.352 7.673 ( 1.907 -0.966 -3.053) 3.727 7.722 ( -1.866 0.780 -1.249) 2.377 7.774 ( -4.270 -1.609 -0.371) 4.578 7.999 ( 1.364 -0.259 1.248) 1.867 8.005 ( 0.911 -1.259 -0.420) 1.610 8.147 ( -0.289 2.070 -0.847) 2.255 8.172 ( -2.744 -0.391 -0.993) 2.944 8.836 ( 2.727 -0.054 0.368) 2.753 8.837 ( 2.709 -0.098 0.381) 2.738 8.890 ( -2.044 0.142 -1.081) 2.316 8.891 ( -2.090 0.074 -1.096) 2.361 10.432 ( 2.573 0.640 14.399) 14.641 10.449 ( 2.631 -0.901 14.226) 14.495 10.496 ( -2.552 1.006 14.768) 15.021 10.517 ( -2.879 -0.891 14.631) 14.938 11.257 ( 1.998 0.493 -9.856) 10.068 11.272 ( 0.956 -0.867 -9.976) 10.059 11.308 ( -2.173 0.589 -9.752) 10.009 11.319 ( -2.788 -0.443 -9.940) 10.333 13.941 ( 3.495 0.259 1.924) 3.998 13.945 ( 3.617 -0.093 1.473) 3.906 14.011 ( -3.504 0.207 -0.864) 3.614 14.014 ( -3.288 -0.054 -1.095) 3.466 14.316 ( 0.305 0.312 1.763) 1.817 14.325 ( -0.529 -0.411 1.608) 1.742 14.389 ( 0.456 0.206 -0.381) 0.629 14.394 ( -0.191 -0.255 -0.382) 0.497 15.322 ( 2.202 0.364 -3.137) 3.850 15.337 ( 0.964 -1.044 -3.988) 4.233 15.378 ( 0.514 0.519 -4.537) 4.595 15.384 ( 0.142 -0.122 -4.848) 4.851 15.629 ( 0.173 1.090 1.359) 1.750 15.634 ( -0.246 0.982 0.898) 1.353 15.750 ( 2.440 -0.576 -3.573) 4.364 15.782 ( -0.686 -3.132 -4.309) 5.371 18.480 ( 3.864 2.985 3.414) 5.958 18.543 ( 3.357 -2.141 3.243) 5.135 18.552 ( -2.856 2.796 2.513) 4.721 18.613 ( -3.108 -2.040 1.582) 4.040 19.002 ( 4.123 6.298 -7.434) 10.579 19.072 ( -2.552 4.539 -10.100) 11.363 19.205 ( 3.762 -2.917 -14.405) 15.171 19.289 ( -4.347 -6.015 -16.175) 17.796 20.463 ( 0.930 1.668 14.699) 14.823 20.485 ( -1.184 0.015 14.730) 14.777 20.712 ( -1.887 -0.591 12.237) 12.396 20.740 ( -4.764 -2.830 12.648) 13.809 21.091 ( 1.879 0.032 -4.695) 5.057 21.094 ( 1.884 -0.231 -7.204) 7.450 21.132 ( -2.056 0.051 -5.429) 5.805 21.133 ( -1.945 -0.088 -7.313) 7.568 22.564 ( 0.241 0.242 6.059) 6.069 22.568 ( -0.166 -0.091 5.890) 5.893 22.680 ( 1.950 0.120 4.913) 5.287 22.690 ( 1.239 -0.795 4.405) 4.644 22.816 ( 0.549 0.400 -1.851) 1.972 22.828 ( 0.275 -0.610 -1.504) 1.646 22.850 ( -0.731 0.318 -1.680) 1.860 22.856 ( -1.263 -0.115 -1.819) 2.217 ======================= Grid point 45 (19/24) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.000 0.000 10.454) 10.454 0.781 ( 0.000 0.000 0.723) 0.723 0.876 ( 0.000 0.000 6.215) 6.215 0.944 ( 0.000 0.000 1.500) 1.500 0.997 ( 0.000 0.000 0.150) 0.150 1.039 ( 0.000 0.000 -8.408) 8.408 1.039 ( 0.000 0.000 4.008) 4.008 1.042 ( 0.000 0.000 7.549) 7.549 1.222 ( 0.000 0.000 3.847) 3.847 1.227 ( 0.000 0.000 -0.030) 0.030 1.252 ( 0.000 0.000 -3.046) 3.046 1.307 ( 0.000 0.000 5.535) 5.535 1.309 ( 0.000 0.000 6.653) 6.653 1.373 ( 0.000 0.000 -6.836) 6.836 1.413 ( 0.000 0.000 -5.585) 5.585 1.471 ( 0.000 0.000 -8.502) 8.502 1.508 ( 0.000 0.000 3.360) 3.360 1.529 ( 0.000 0.000 1.425) 1.425 1.532 ( 0.000 0.000 6.529) 6.529 1.550 ( 0.000 0.000 10.086) 10.086 1.602 ( 0.000 0.000 -0.987) 0.987 1.664 ( 0.000 0.000 3.818) 3.818 1.686 ( 0.000 0.000 -5.875) 5.875 1.692 ( 0.000 0.000 2.109) 2.109 1.723 ( 0.000 0.000 -2.070) 2.070 1.753 ( 0.000 0.000 -4.012) 4.012 1.756 ( 0.000 0.000 1.688) 1.688 1.802 ( 0.000 0.000 3.722) 3.722 1.833 ( 0.000 0.000 -4.940) 4.940 1.866 ( 0.000 0.000 -3.334) 3.334 1.920 ( 0.000 0.000 6.890) 6.890 1.938 ( 0.000 0.000 1.906) 1.906 1.953 ( 0.000 0.000 0.263) 0.263 1.966 ( 0.000 0.000 5.699) 5.699 1.980 ( 0.000 0.000 -3.111) 3.111 1.994 ( 0.000 0.000 5.538) 5.538 2.047 ( 0.000 0.000 -1.015) 1.015 2.052 ( 0.000 0.000 1.765) 1.765 2.089 ( 0.000 0.000 1.870) 1.870 2.108 ( 0.000 0.000 -3.344) 3.344 2.132 ( 0.000 0.000 -2.403) 2.403 2.140 ( 0.000 0.000 -4.071) 4.071 2.158 ( 0.000 0.000 -3.584) 3.584 2.160 ( 0.000 0.000 -2.533) 2.533 2.184 ( 0.000 0.000 -1.062) 1.062 2.280 ( 0.000 0.000 -7.224) 7.224 2.368 ( 0.000 0.000 3.346) 3.346 2.385 ( 0.000 0.000 2.678) 2.678 2.396 ( 0.000 0.000 2.127) 2.127 2.458 ( 0.000 0.000 -3.685) 3.685 2.459 ( 0.000 0.000 -5.193) 5.193 2.461 ( 0.000 0.000 -3.506) 3.506 2.679 ( 0.000 0.000 0.084) 0.084 2.681 ( 0.000 0.000 -0.012) 0.012 2.804 ( 0.000 0.000 1.319) 1.319 2.818 ( 0.000 0.000 0.232) 0.232 2.875 ( 0.000 0.000 4.248) 4.248 2.962 ( 0.000 0.000 -4.375) 4.375 3.003 ( 0.000 0.000 1.552) 1.552 3.029 ( 0.000 0.000 -0.959) 0.959 3.275 ( 0.000 0.000 2.064) 2.064 3.312 ( 0.000 0.000 -1.579) 1.579 3.355 ( 0.000 0.000 1.414) 1.414 3.384 ( 0.000 0.000 -1.196) 1.196 3.471 ( 0.000 0.000 1.627) 1.627 3.484 ( 0.000 0.000 1.235) 1.235 3.486 ( 0.000 0.000 -0.029) 0.029 3.492 ( 0.000 0.000 1.263) 1.263 3.563 ( 0.000 0.000 -1.386) 1.386 3.566 ( 0.000 0.000 -1.786) 1.786 3.611 ( 0.000 0.000 -0.080) 0.080 3.622 ( 0.000 0.000 -0.039) 0.039 4.071 ( 0.000 0.000 2.520) 2.520 4.144 ( 0.000 0.000 -5.361) 5.361 4.157 ( 0.000 0.000 2.486) 2.486 4.183 ( 0.000 0.000 -0.999) 0.999 4.378 ( 0.000 0.000 9.122) 9.122 4.516 ( 0.000 0.000 5.077) 5.077 4.525 ( 0.000 0.000 -5.942) 5.942 4.563 ( 0.000 0.000 5.757) 5.757 4.596 ( 0.000 0.000 3.899) 3.899 4.618 ( 0.000 0.000 -5.393) 5.393 4.621 ( 0.000 0.000 -0.429) 0.429 4.660 ( 0.000 0.000 -3.107) 3.107 4.710 ( 0.000 0.000 2.149) 2.149 4.734 ( 0.000 0.000 1.511) 1.511 4.749 ( 0.000 0.000 -1.734) 1.734 4.757 ( 0.000 0.000 -1.062) 1.062 4.803 ( 0.000 0.000 3.806) 3.806 4.851 ( 0.000 0.000 5.075) 5.075 4.899 ( 0.000 0.000 -0.854) 0.854 4.905 ( 0.000 0.000 -6.537) 6.537 4.909 ( 0.000 0.000 -3.272) 3.272 4.961 ( 0.000 0.000 -6.329) 6.329 5.052 ( 0.000 0.000 -0.261) 0.261 5.058 ( 0.000 0.000 0.541) 0.541 5.107 ( 0.000 0.000 3.026) 3.026 5.128 ( 0.000 0.000 9.879) 9.879 5.183 ( 0.000 0.000 -4.067) 4.067 5.223 ( 0.000 0.000 11.093) 11.093 5.239 ( 0.000 0.000 11.116) 11.116 5.289 ( 0.000 0.000 -6.742) 6.742 5.405 ( 0.000 0.000 -7.435) 7.435 5.427 ( 0.000 0.000 -7.475) 7.475 5.841 ( 0.000 0.000 -2.681) 2.681 5.841 ( 0.000 0.000 -1.959) 1.959 5.887 ( 0.000 0.000 -0.082) 0.082 5.919 ( 0.000 0.000 -2.783) 2.783 6.290 ( 0.000 0.000 2.327) 2.327 6.296 ( 0.000 0.000 2.304) 2.304 6.340 ( 0.000 0.000 -3.059) 3.059 6.348 ( 0.000 0.000 -3.320) 3.320 6.583 ( 0.000 0.000 2.205) 2.205 6.591 ( 0.000 0.000 1.024) 1.024 6.594 ( 0.000 0.000 4.428) 4.428 6.671 ( 0.000 0.000 -3.549) 3.549 6.705 ( 0.000 0.000 0.317) 0.317 6.729 ( 0.000 0.000 -2.134) 2.134 6.823 ( 0.000 0.000 -0.050) 0.050 6.828 ( 0.000 0.000 -0.192) 0.192 7.012 ( 0.000 0.000 2.769) 2.769 7.016 ( 0.000 0.000 2.258) 2.258 7.021 ( 0.000 0.000 2.060) 2.060 7.025 ( 0.000 0.000 1.857) 1.857 7.167 ( 0.000 0.000 2.950) 2.950 7.194 ( 0.000 0.000 2.366) 2.366 7.248 ( 0.000 0.000 -5.149) 5.149 7.265 ( 0.000 0.000 -4.952) 4.952 7.346 ( 0.000 0.000 -1.078) 1.078 7.377 ( 0.000 0.000 -3.999) 3.999 7.493 ( 0.000 0.000 4.282) 4.282 7.571 ( 0.000 0.000 -3.838) 3.838 7.707 ( 0.000 0.000 -1.116) 1.116 7.709 ( 0.000 0.000 -0.853) 0.853 7.875 ( 0.000 0.000 3.792) 3.792 7.943 ( 0.000 0.000 5.312) 5.312 7.951 ( 0.000 0.000 -4.399) 4.399 8.032 ( 0.000 0.000 -3.757) 3.757 8.085 ( 0.000 0.000 7.864) 7.864 8.216 ( 0.000 0.000 -5.834) 5.834 8.817 ( 0.000 0.000 3.100) 3.100 8.823 ( 0.000 0.000 3.078) 3.078 8.877 ( 0.000 0.000 -3.147) 3.147 8.880 ( 0.000 0.000 -2.885) 2.885 10.645 ( 0.000 0.000 16.236) 16.236 10.681 ( 0.000 0.000 18.442) 18.442 10.861 ( 0.000 0.000 16.467) 16.467 10.866 ( 0.000 0.000 15.432) 15.432 10.950 ( 0.000 0.000 -15.541) 15.541 11.036 ( 0.000 0.000 -18.280) 18.280 11.135 ( 0.000 0.000 -13.060) 13.060 11.163 ( 0.000 0.000 -15.826) 15.826 13.938 ( 0.000 0.000 3.824) 3.824 13.959 ( 0.000 0.000 3.419) 3.419 14.007 ( 0.000 0.000 -3.706) 3.706 14.014 ( 0.000 0.000 -2.767) 2.767 14.332 ( 0.000 0.000 1.194) 1.194 14.345 ( 0.000 0.000 -0.225) 0.225 14.374 ( 0.000 0.000 0.999) 0.999 14.393 ( 0.000 0.000 -1.268) 1.268 15.246 ( 0.000 0.000 1.231) 1.231 15.249 ( 0.000 0.000 0.833) 0.833 15.284 ( 0.000 0.000 -3.049) 3.049 15.289 ( 0.000 0.000 -3.351) 3.351 15.640 ( 0.000 0.000 1.520) 1.520 15.664 ( 0.000 0.000 -1.134) 1.134 15.678 ( 0.000 0.000 3.665) 3.665 15.755 ( 0.000 0.000 -4.482) 4.482 18.444 ( 0.000 0.000 5.128) 5.128 18.544 ( 0.000 0.000 -5.381) 5.381 18.573 ( 0.000 0.000 4.377) 4.377 18.604 ( 0.000 0.000 0.963) 0.963 18.906 ( 0.000 0.000 -3.954) 3.954 18.939 ( 0.000 0.000 -7.022) 7.022 18.971 ( 0.000 0.000 6.609) 6.609 19.149 ( 0.000 0.000 -12.632) 12.632 20.672 ( 0.000 0.000 12.136) 12.136 20.806 ( 0.000 0.000 13.096) 13.096 20.870 ( 0.000 0.000 -9.220) 9.220 20.925 ( 0.000 0.000 4.891) 4.891 21.002 ( 0.000 0.000 -3.420) 3.420 21.017 ( 0.000 0.000 -9.521) 9.521 21.107 ( 0.000 0.000 1.413) 1.413 21.142 ( 0.000 0.000 -2.281) 2.281 22.677 ( 0.000 0.000 6.170) 6.170 22.693 ( 0.000 0.000 4.309) 4.309 22.699 ( 0.000 0.000 6.922) 6.922 22.724 ( 0.000 0.000 5.068) 5.068 22.759 ( 0.000 0.000 -2.730) 2.730 22.771 ( 0.000 0.000 -3.893) 3.893 22.803 ( 0.000 0.000 -3.437) 3.437 22.828 ( 0.000 0.000 -6.552) 6.552 ======================= Grid point 46 (20/24) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 3.057 0.000 11.299) 11.705 0.807 ( 1.993 0.000 0.780) 2.140 0.833 ( -2.900 0.000 4.193) 5.098 0.932 ( -4.237 0.000 0.699) 4.295 0.947 ( -0.274 0.000 -4.603) 4.612 0.965 ( -2.966 0.000 -0.086) 2.967 1.059 ( -1.003 0.000 4.480) 4.591 1.126 ( 1.415 0.000 -4.454) 4.673 1.209 ( -1.369 0.000 5.472) 5.641 1.231 ( 1.514 0.000 6.745) 6.913 1.277 ( 0.841 0.000 4.178) 4.262 1.300 ( 4.194 0.000 -2.843) 5.067 1.350 ( 0.899 0.000 -0.381) 0.977 1.399 ( 2.993 0.000 -0.107) 2.995 1.401 ( -0.948 0.000 -5.230) 5.315 1.439 ( -2.127 0.000 -2.635) 3.387 1.497 ( -0.436 0.000 0.929) 1.026 1.509 ( -0.063 0.000 -0.947) 0.949 1.522 ( -1.208 0.000 3.277) 3.492 1.606 ( 0.453 0.000 -0.475) 0.656 1.629 ( 1.127 0.000 4.624) 4.760 1.676 ( 1.199 0.000 3.441) 3.644 1.686 ( 3.991 0.000 1.531) 4.275 1.731 ( 0.613 0.000 -0.027) 0.614 1.740 ( 2.365 0.000 0.028) 2.366 1.763 ( 2.134 0.000 -3.728) 4.296 1.788 ( 1.692 0.000 0.537) 1.775 1.825 ( -0.811 0.000 -0.828) 1.159 1.845 ( 5.247 0.000 1.821) 5.554 1.868 ( 0.633 0.000 -1.520) 1.647 1.945 ( 2.262 0.000 2.783) 3.586 1.946 ( 0.180 0.000 3.067) 3.072 1.967 ( 1.643 0.000 5.774) 6.003 1.976 ( 2.187 0.000 3.895) 4.467 1.983 ( -0.719 0.000 5.595) 5.641 2.013 ( 1.873 0.000 -3.477) 3.949 2.041 ( -1.001 0.000 2.805) 2.978 2.074 ( 0.540 0.000 1.385) 1.486 2.086 ( 1.714 0.000 -2.331) 2.893 2.108 ( 0.215 0.000 -0.942) 0.966 2.129 ( -1.997 0.000 -5.232) 5.600 2.145 ( -0.900 0.000 -2.416) 2.578 2.155 ( 0.297 0.000 -2.342) 2.361 2.170 ( 3.192 0.000 -3.956) 5.084 2.218 ( 4.032 0.000 -1.857) 4.439 2.268 ( -1.003 0.000 -5.996) 6.079 2.364 ( -0.429 0.000 2.206) 2.247 2.393 ( 0.821 0.000 2.125) 2.278 2.398 ( 0.201 0.000 2.238) 2.247 2.435 ( -1.431 0.000 -4.016) 4.264 2.478 ( 2.140 0.000 -3.476) 4.082 2.490 ( 2.261 0.000 -4.461) 5.001 2.653 ( -2.367 0.000 0.612) 2.445 2.665 ( -2.280 0.000 -0.078) 2.282 2.778 ( -3.614 0.000 0.797) 3.701 2.808 ( 0.292 0.000 -1.728) 1.753 2.861 ( -1.556 0.000 1.484) 2.150 2.898 ( -5.497 0.000 -2.147) 5.901 2.989 ( -3.832 0.000 1.809) 4.238 3.009 ( -0.901 0.000 -0.649) 1.111 3.269 ( -0.591 0.000 0.110) 0.602 3.277 ( -3.123 0.000 -0.476) 3.159 3.364 ( 0.177 0.000 0.129) 0.219 3.382 ( -1.218 0.000 -1.346) 1.816 3.403 ( -3.316 0.000 4.256) 5.395 3.408 ( -3.093 0.000 3.520) 4.686 3.470 ( -2.788 0.000 -2.572) 3.793 3.478 ( -2.728 0.000 -3.398) 4.358 3.592 ( 2.605 0.000 -0.014) 2.605 3.597 ( 2.439 0.000 -0.001) 2.439 3.641 ( 1.918 0.000 -0.144) 1.923 3.650 ( 1.744 0.000 -0.434) 1.797 4.097 ( 2.976 0.000 2.923) 4.171 4.144 ( 0.917 0.000 -0.611) 1.102 4.182 ( 1.896 0.000 0.996) 2.141 4.204 ( 2.215 0.000 -0.373) 2.246 4.334 ( -3.817 0.000 8.124) 8.975 4.465 ( -5.975 0.000 -4.643) 7.567 4.465 ( -5.675 0.000 4.667) 7.348 4.495 ( -6.402 0.000 4.986) 8.115 4.581 ( -1.278 0.000 -0.131) 1.285 4.599 ( -1.166 0.000 0.073) 1.168 4.601 ( -0.953 0.000 -1.850) 2.081 4.652 ( -0.643 0.000 -2.155) 2.249 4.722 ( 0.978 0.000 1.763) 2.016 4.726 ( 0.800 0.000 1.196) 1.439 4.754 ( 0.173 0.000 -0.758) 0.778 4.769 ( 1.089 0.000 -1.989) 2.267 4.808 ( 1.069 0.000 -0.032) 1.069 4.839 ( -1.160 0.000 -1.974) 2.290 4.868 ( 0.529 0.000 1.599) 1.685 4.927 ( -1.903 0.000 -2.909) 3.476 4.981 ( 3.598 0.000 -2.434) 4.344 5.006 ( 4.301 0.000 -3.844) 5.769 5.049 ( -0.406 0.000 0.580) 0.708 5.054 ( -0.625 0.000 0.971) 1.155 5.120 ( 0.130 0.000 7.687) 7.689 5.145 ( 3.437 0.000 1.749) 3.856 5.198 ( 1.282 0.000 7.170) 7.284 5.223 ( 0.248 0.000 9.742) 9.745 5.256 ( 1.944 0.000 2.709) 3.334 5.315 ( 2.312 0.000 -7.355) 7.709 5.398 ( -0.737 0.000 -7.590) 7.625 5.434 ( 0.493 0.000 -9.159) 9.173 5.849 ( 1.715 0.000 1.581) 2.333 5.869 ( 3.097 0.000 2.792) 4.170 5.930 ( 3.736 0.000 -4.169) 5.598 5.973 ( 4.437 0.000 -5.622) 7.162 6.232 ( -5.250 0.000 1.228) 5.391 6.235 ( -5.786 0.000 1.143) 5.898 6.260 ( -7.435 0.000 -1.326) 7.553 6.264 ( -7.798 0.000 -1.543) 7.949 6.574 ( 0.059 0.000 2.496) 2.497 6.587 ( -0.121 0.000 0.469) 0.485 6.618 ( 2.650 0.000 2.354) 3.544 6.664 ( 0.892 0.000 -2.019) 2.208 6.689 ( -1.348 0.000 2.730) 3.044 6.748 ( 0.098 0.000 -3.426) 3.427 6.817 ( -0.695 0.000 1.316) 1.488 6.856 ( 0.465 0.000 -2.631) 2.672 7.012 ( 1.310 0.000 1.671) 2.123 7.016 ( 0.690 0.000 1.490) 1.642 7.042 ( 1.206 0.000 3.695) 3.887 7.067 ( 1.868 0.000 1.988) 2.728 7.194 ( 2.627 0.000 1.704) 3.132 7.238 ( 3.884 0.000 1.611) 4.204 7.257 ( 2.134 0.000 -4.548) 5.024 7.307 ( 2.887 0.000 -5.147) 5.902 7.376 ( 0.850 0.000 -0.768) 1.146 7.381 ( 3.565 0.000 -1.672) 3.937 7.525 ( 2.390 0.000 2.185) 3.238 7.581 ( 0.805 0.000 -3.120) 3.222 7.680 ( -2.510 0.000 -0.116) 2.513 7.694 ( -1.296 0.000 -1.232) 1.788 7.837 ( -3.750 0.000 2.776) 4.666 7.862 ( -5.089 0.000 0.863) 5.162 8.010 ( 2.933 0.000 -0.496) 2.975 8.038 ( 0.520 0.000 -2.181) 2.242 8.077 ( -0.698 0.000 6.421) 6.459 8.187 ( -2.735 0.000 -4.948) 5.654 8.827 ( 0.972 0.000 2.438) 2.625 8.831 ( 0.777 0.000 2.438) 2.558 8.876 ( -0.162 0.000 -2.604) 2.609 8.877 ( -0.279 0.000 -2.412) 2.428 10.673 ( 2.784 0.000 15.739) 15.983 10.691 ( 1.089 0.000 17.868) 17.901 10.834 ( -2.461 0.000 15.301) 15.498 10.853 ( -1.448 0.000 15.207) 15.276 10.977 ( 2.445 0.000 -13.751) 13.966 11.031 ( -0.148 0.000 -17.089) 17.089 11.122 ( -1.368 0.000 -13.047) 13.118 11.140 ( -2.223 0.000 -15.163) 15.325 13.947 ( 0.910 0.000 3.126) 3.255 13.960 ( 0.220 0.000 3.034) 3.042 14.003 ( -0.375 0.000 -2.976) 3.000 14.009 ( -0.546 0.000 -2.392) 2.454 14.337 ( 0.463 0.000 1.373) 1.449 14.356 ( 0.889 0.000 -0.687) 1.123 14.371 ( -0.375 0.000 1.073) 1.136 14.389 ( -0.360 0.000 -1.103) 1.161 15.261 ( 1.398 0.000 0.798) 1.610 15.269 ( 1.802 0.000 -0.170) 1.809 15.293 ( 0.771 0.000 -2.669) 2.778 15.297 ( 0.803 0.000 -3.159) 3.260 15.642 ( 0.210 0.000 1.518) 1.532 15.671 ( 0.767 0.000 -1.650) 1.820 15.672 ( -0.615 0.000 3.493) 3.546 15.748 ( -0.737 0.000 -4.678) 4.736 18.466 ( 2.241 0.000 5.029) 5.506 18.562 ( 1.753 0.000 -4.492) 4.822 18.590 ( 1.495 0.000 2.844) 3.213 18.599 ( -0.683 0.000 1.796) 1.921 18.902 ( -0.227 0.000 -2.505) 2.515 18.960 ( -1.166 0.000 5.790) 5.907 18.961 ( 2.264 0.000 -8.257) 8.562 19.132 ( -1.774 0.000 -12.454) 12.579 20.679 ( 0.760 0.000 12.311) 12.335 20.786 ( -1.903 0.000 13.015) 13.154 20.876 ( 0.485 0.000 -6.857) 6.874 20.916 ( -0.484 0.000 2.895) 2.935 21.003 ( -1.511 0.000 -9.489) 9.609 21.003 ( 0.185 0.000 -3.896) 3.900 21.050 ( -5.153 0.000 3.594) 6.282 21.113 ( -2.731 0.000 -3.208) 4.213 22.675 ( -0.136 0.000 5.702) 5.704 22.689 ( -0.682 0.000 6.164) 6.202 22.715 ( 2.003 0.000 2.915) 3.537 22.732 ( 0.878 0.000 3.583) 3.689 22.772 ( 0.013 0.000 -2.597) 2.597 22.780 ( 1.702 0.000 -1.850) 2.514 22.811 ( 0.644 0.000 -2.880) 2.951 22.819 ( -0.900 0.000 -5.396) 5.470 ======================= Grid point 47 (21/24) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 3.366 0.000 11.450) 11.934 0.802 ( -0.729 0.000 5.278) 5.328 0.830 ( 1.122 0.000 1.591) 1.947 0.874 ( -2.968 0.000 2.822) 4.096 0.914 ( -0.529 0.000 -1.558) 1.645 0.969 ( 3.813 0.000 -9.180) 9.941 0.982 ( -5.718 0.000 1.689) 5.962 1.066 ( -5.462 0.000 -5.905) 8.044 1.232 ( 2.305 0.000 5.444) 5.912 1.271 ( -1.637 0.000 3.889) 4.220 1.281 ( 3.294 0.000 5.052) 6.031 1.349 ( -3.673 0.000 -0.103) 3.674 1.386 ( 4.667 0.000 -2.125) 5.128 1.412 ( 5.064 0.000 -1.718) 5.347 1.450 ( 1.982 0.000 1.752) 2.645 1.453 ( 0.904 0.000 -2.189) 2.369 1.476 ( -2.152 0.000 2.062) 2.981 1.491 ( -0.907 0.000 -1.286) 1.573 1.502 ( -0.966 0.000 -0.962) 1.363 1.532 ( -4.739 0.000 -3.265) 5.755 1.686 ( 3.253 0.000 2.478) 4.089 1.726 ( 1.261 0.000 -0.695) 1.440 1.736 ( 1.599 0.000 4.602) 4.872 1.743 ( -0.156 0.000 1.343) 1.352 1.750 ( -0.209 0.000 1.633) 1.646 1.796 ( -2.332 0.000 3.220) 3.976 1.803 ( 1.550 0.000 0.417) 1.605 1.813 ( 0.656 0.000 -1.738) 1.858 1.929 ( 4.965 0.000 -0.034) 4.965 1.931 ( 2.367 0.000 1.447) 2.775 1.965 ( -0.711 0.000 3.759) 3.826 1.990 ( 1.957 0.000 2.211) 2.953 1.990 ( 2.392 0.000 2.094) 3.179 1.996 ( -0.425 0.000 3.458) 3.484 2.014 ( 3.905 0.000 3.864) 5.494 2.030 ( -0.640 0.000 3.141) 3.205 2.034 ( -0.251 0.000 -2.707) 2.719 2.085 ( -2.420 0.000 -4.507) 5.115 2.091 ( 0.211 0.000 -2.931) 2.939 2.093 ( -0.292 0.000 0.581) 0.650 2.117 ( 0.868 0.000 1.421) 1.665 2.143 ( -1.444 0.000 0.153) 1.452 2.155 ( 3.270 0.000 -0.986) 3.415 2.216 ( -1.555 0.000 -4.613) 4.868 2.303 ( 5.770 0.000 0.242) 5.775 2.309 ( 4.261 0.000 -0.706) 4.319 2.353 ( -0.756 0.000 0.919) 1.190 2.374 ( -2.828 0.000 0.962) 2.987 2.410 ( 2.516 0.000 0.956) 2.692 2.468 ( 5.188 0.000 -5.222) 7.361 2.529 ( -2.262 0.000 -0.356) 2.289 2.550 ( 1.879 0.000 -3.384) 3.870 2.580 ( -0.723 0.000 -2.711) 2.806 2.600 ( -0.733 0.000 -3.394) 3.472 2.688 ( -6.338 0.000 -0.302) 6.345 2.728 ( -8.890 0.000 -4.475) 9.953 2.847 ( 1.505 0.000 0.910) 1.758 2.863 ( 2.984 0.000 0.066) 2.985 2.909 ( -4.163 0.000 3.405) 5.378 2.948 ( -5.031 0.000 -0.719) 5.082 3.248 ( 1.378 0.000 0.780) 1.584 3.266 ( 0.910 0.000 -0.792) 1.207 3.313 ( -3.648 0.000 1.044) 3.795 3.317 ( -4.694 0.000 0.006) 4.694 3.398 ( 1.076 0.000 0.122) 1.082 3.399 ( 1.053 0.000 0.040) 1.053 3.423 ( -1.753 0.000 -2.545) 3.090 3.430 ( -2.093 0.000 -2.430) 3.207 3.639 ( 1.841 0.000 0.231) 1.856 3.640 ( 2.208 0.000 0.062) 2.209 3.659 ( -0.112 0.000 0.071) 0.132 3.666 ( -0.278 0.000 -0.412) 0.497 4.186 ( 3.213 0.000 3.875) 5.033 4.186 ( 6.141 0.000 3.034) 6.849 4.222 ( 1.594 0.000 5.443) 5.672 4.262 ( 3.128 0.000 0.807) 3.230 4.269 ( -1.762 0.000 3.509) 3.926 4.331 ( -6.496 0.000 0.471) 6.513 4.336 ( -6.691 0.000 3.081) 7.366 4.372 ( -6.021 0.000 0.542) 6.045 4.564 ( -0.200 0.000 -0.768) 0.794 4.575 ( -1.160 0.000 0.702) 1.356 4.602 ( 0.952 0.000 -3.096) 3.239 4.629 ( -1.593 0.000 -3.080) 3.468 4.744 ( 1.085 0.000 1.628) 1.957 4.758 ( -0.254 0.000 0.629) 0.678 4.764 ( 2.046 0.000 -0.550) 2.119 4.781 ( 0.052 0.000 -1.816) 1.817 4.830 ( 1.593 0.000 -0.401) 1.643 4.841 ( 1.128 0.000 -1.186) 1.637 4.864 ( -0.919 0.000 -0.229) 0.947 4.877 ( -2.912 0.000 -1.292) 3.185 5.028 ( 1.154 0.000 -1.102) 1.595 5.029 ( -0.251 0.000 -0.743) 0.784 5.034 ( -0.914 0.000 -0.052) 0.916 5.041 ( -0.560 0.000 -0.415) 0.697 5.168 ( 3.397 0.000 7.912) 8.611 5.205 ( 2.506 0.000 4.706) 5.332 5.208 ( -0.655 0.000 10.830) 10.850 5.230 ( -0.052 0.000 5.938) 5.938 5.313 ( 3.592 0.000 -4.001) 5.377 5.370 ( 3.326 0.000 -8.700) 9.315 5.372 ( -2.250 0.000 -6.411) 6.795 5.426 ( -1.888 0.000 -10.510) 10.678 5.924 ( 6.429 0.000 3.828) 7.482 5.958 ( 6.188 0.000 4.774) 7.816 6.011 ( 4.792 0.000 -5.128) 7.019 6.057 ( 3.942 0.000 -5.616) 6.862 6.083 ( -9.187 0.000 1.413) 9.295 6.098 ( -8.243 0.000 1.662) 8.409 6.117 ( -6.437 0.000 -1.396) 6.587 6.141 ( -4.795 0.000 -2.044) 5.212 6.595 ( 2.073 0.000 2.482) 3.234 6.611 ( 2.756 0.000 0.128) 2.759 6.642 ( -2.399 0.000 2.603) 3.539 6.669 ( -2.133 0.000 -0.766) 2.267 6.708 ( 5.332 0.000 0.772) 5.388 6.748 ( 1.630 0.000 -2.589) 3.060 6.791 ( -2.086 0.000 0.100) 2.088 6.811 ( -4.631 0.000 -2.455) 5.241 7.038 ( 1.229 0.000 1.905) 2.267 7.048 ( 2.078 0.000 0.763) 2.214 7.053 ( -0.185 0.000 3.074) 3.079 7.078 ( -0.678 0.000 1.073) 1.269 7.247 ( 2.601 0.000 2.209) 3.412 7.278 ( -0.255 0.000 0.789) 0.829 7.318 ( 3.185 0.000 -4.754) 5.722 7.344 ( 0.553 0.000 -5.177) 5.207 7.446 ( 5.878 0.000 1.547) 6.078 7.469 ( 5.152 0.000 -1.389) 5.336 7.536 ( -2.319 0.000 1.019) 2.533 7.561 ( -3.964 0.000 -1.387) 4.200 7.665 ( 2.577 0.000 0.984) 2.759 7.688 ( 1.791 0.000 -1.473) 2.319 7.748 ( -5.173 0.000 1.529) 5.394 7.761 ( -5.141 0.000 -0.041) 5.141 8.049 ( 0.617 0.000 0.493) 0.790 8.062 ( -0.789 0.000 3.402) 3.492 8.065 ( 2.968 0.000 -1.492) 3.321 8.126 ( -3.433 0.000 -3.114) 4.635 8.849 ( 1.182 0.000 0.791) 1.422 8.850 ( 1.100 0.000 0.799) 1.359 8.868 ( -0.714 0.000 -1.130) 1.336 8.868 ( -0.753 0.000 -1.065) 1.304 10.725 ( 2.434 0.000 16.849) 17.024 10.739 ( 3.837 0.000 14.999) 15.482 10.779 ( -3.112 0.000 15.857) 16.159 10.808 ( -3.196 0.000 14.774) 15.115 11.031 ( 3.000 0.000 -13.163) 13.500 11.044 ( 1.619 0.000 -15.019) 15.106 11.084 ( -2.512 0.000 -13.070) 13.309 11.089 ( -2.867 0.000 -14.432) 14.714 13.970 ( 1.380 0.000 1.232) 1.850 13.972 ( 0.969 0.000 1.424) 1.723 13.991 ( -0.923 0.000 -0.988) 1.352 13.994 ( -1.073 0.000 -0.981) 1.454 14.347 ( 0.624 0.000 1.507) 1.631 14.360 ( -0.680 0.000 1.321) 1.485 14.371 ( 0.627 0.000 -1.046) 1.220 14.381 ( -0.481 0.000 -0.997) 1.107 15.290 ( 1.363 0.000 -0.308) 1.397 15.301 ( 1.220 0.000 -1.541) 1.965 15.303 ( 0.010 0.000 -1.658) 1.659 15.310 ( 0.254 0.000 -2.548) 2.560 15.648 ( 0.427 0.000 1.907) 1.954 15.659 ( -0.709 0.000 2.821) 2.908 15.694 ( 1.621 0.000 -3.127) 3.522 15.726 ( -1.578 0.000 -4.466) 4.737 18.520 ( 3.097 0.000 4.547) 5.502 18.572 ( -2.193 0.000 3.398) 4.044 18.599 ( 1.704 0.000 -2.773) 3.254 18.612 ( 0.430 0.000 -0.290) 0.519 18.905 ( 0.731 0.000 0.840) 1.114 18.931 ( -1.717 0.000 3.825) 4.193 19.018 ( 3.509 0.000 -10.412) 10.987 19.084 ( -3.186 0.000 -11.810) 12.233 20.702 ( 1.719 0.000 12.638) 12.754 20.743 ( -2.430 0.000 12.862) 13.090 20.888 ( 1.266 0.000 1.827) 2.223 20.926 ( 0.824 0.000 -6.331) 6.385 20.947 ( -3.555 0.000 3.541) 5.018 20.970 ( -2.392 0.000 -5.390) 5.897 21.016 ( 1.319 0.000 -4.705) 4.886 21.056 ( -2.851 0.000 -4.586) 5.400 22.674 ( 0.096 0.000 5.449) 5.450 22.679 ( -0.365 0.000 5.751) 5.763 22.750 ( 1.215 0.000 1.081) 1.626 22.758 ( 1.617 0.000 -2.363) 2.863 22.769 ( -0.167 0.000 1.760) 1.768 22.795 ( -1.566 0.000 -2.377) 2.847 22.809 ( 1.149 0.000 -1.686) 2.041 22.819 ( 0.035 0.000 -2.094) 2.094 ======================= Grid point 50 (22/24) ======================= q-point: ( 0.00 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 0.000 7.829 5.833) 9.763 0.811 ( 0.000 2.572 2.906) 3.880 0.882 ( 0.000 -4.197 4.914) 6.462 0.901 ( 0.000 1.334 5.555) 5.712 0.921 ( 0.000 -4.231 2.177) 4.758 0.997 ( 0.000 -4.197 6.788) 7.981 1.052 ( 0.000 4.394 -6.419) 7.779 1.121 ( 0.000 0.765 -5.245) 5.300 1.202 ( 0.000 -1.390 5.480) 5.654 1.247 ( 0.000 -2.781 3.772) 4.687 1.306 ( 0.000 1.304 -0.111) 1.308 1.332 ( 0.000 0.666 -2.817) 2.895 1.359 ( 0.000 5.270 0.071) 5.270 1.361 ( 0.000 7.407 1.064) 7.483 1.432 ( 0.000 0.757 -1.308) 1.511 1.471 ( 0.000 -2.764 0.874) 2.899 1.503 ( 0.000 3.137 -3.173) 4.462 1.529 ( 0.000 0.901 -1.632) 1.864 1.549 ( 0.000 0.024 7.778) 7.778 1.561 ( 0.000 1.284 8.290) 8.389 1.594 ( 0.000 -1.492 -0.123) 1.497 1.640 ( 0.000 -2.787 2.012) 3.437 1.683 ( 0.000 -0.154 2.099) 2.105 1.695 ( 0.000 -0.073 -4.430) 4.431 1.703 ( 0.000 -1.501 -1.193) 1.917 1.736 ( 0.000 -5.669 2.344) 6.135 1.748 ( 0.000 -0.085 -4.878) 4.879 1.798 ( 0.000 -6.750 -2.942) 7.363 1.836 ( 0.000 1.781 3.405) 3.843 1.862 ( 0.000 1.735 -2.633) 3.153 1.871 ( 0.000 -1.514 2.758) 3.147 1.886 ( 0.000 1.017 -1.595) 1.891 1.925 ( 0.000 1.360 1.205) 1.817 1.959 ( 0.000 -0.559 -0.491) 0.744 1.964 ( 0.000 -0.467 5.725) 5.744 2.008 ( 0.000 1.745 3.116) 3.572 2.030 ( 0.000 -3.798 1.652) 4.142 2.070 ( 0.000 1.183 -1.550) 1.950 2.088 ( 0.000 -1.756 -3.672) 4.071 2.089 ( 0.000 0.728 -0.510) 0.889 2.107 ( 0.000 -4.965 -3.491) 6.069 2.130 ( 0.000 -3.373 -0.291) 3.386 2.143 ( 0.000 0.575 -3.413) 3.461 2.162 ( 0.000 -1.208 -3.429) 3.635 2.202 ( 0.000 5.051 0.600) 5.086 2.278 ( 0.000 4.168 -3.474) 5.426 2.320 ( 0.000 -4.789 3.685) 6.043 2.361 ( 0.000 -2.633 2.533) 3.654 2.407 ( 0.000 1.026 -0.851) 1.333 2.438 ( 0.000 -1.758 -4.773) 5.086 2.447 ( 0.000 -0.229 -3.243) 3.251 2.454 ( 0.000 -0.565 -3.092) 3.143 2.744 ( 0.000 4.417 0.576) 4.455 2.747 ( 0.000 5.038 0.138) 5.040 2.809 ( 0.000 -1.068 1.764) 2.062 2.831 ( 0.000 -2.179 -0.228) 2.191 2.901 ( 0.000 4.051 3.253) 5.196 2.973 ( 0.000 1.560 -3.721) 4.035 2.978 ( 0.000 -2.547 1.749) 3.089 3.013 ( 0.000 -1.601 -1.818) 2.422 3.308 ( 0.000 2.749 1.505) 3.134 3.328 ( 0.000 1.327 -0.478) 1.411 3.350 ( 0.000 -0.576 0.926) 1.090 3.363 ( 0.000 -1.988 -0.117) 1.992 3.460 ( 0.000 -0.273 0.909) 0.949 3.464 ( 0.000 -0.721 0.063) 0.724 3.471 ( 0.000 -1.155 0.681) 1.341 3.474 ( 0.000 -1.317 0.802) 1.542 3.589 ( 0.000 1.735 -0.637) 1.848 3.592 ( 0.000 1.606 -1.425) 2.147 3.612 ( 0.000 -0.269 -0.539) 0.603 3.616 ( 0.000 -0.701 -0.119) 0.711 4.097 ( 0.000 2.193 2.427) 3.271 4.142 ( 0.000 -1.599 2.372) 2.861 4.160 ( 0.000 1.244 -4.272) 4.449 4.181 ( 0.000 -0.476 -2.118) 2.171 4.402 ( 0.000 2.301 8.778) 9.074 4.467 ( 0.000 -3.522 7.512) 8.297 4.534 ( 0.000 1.104 -5.015) 5.135 4.573 ( 0.000 -2.447 -3.240) 4.060 4.577 ( 0.000 0.900 4.041) 4.140 4.592 ( 0.000 -0.462 3.678) 3.707 4.644 ( 0.000 0.807 -3.323) 3.419 4.656 ( 0.000 -0.393 -3.154) 3.178 4.717 ( 0.000 0.583 2.013) 2.095 4.729 ( 0.000 -0.449 1.795) 1.850 4.754 ( 0.000 0.302 -1.952) 1.975 4.757 ( 0.000 -0.042 -1.460) 1.460 4.812 ( 0.000 1.001 4.135) 4.254 4.839 ( 0.000 -1.255 4.810) 4.971 4.912 ( 0.000 1.338 -6.069) 6.215 4.944 ( 0.000 -1.182 -5.995) 6.111 4.960 ( 0.000 3.142 -2.586) 4.070 4.961 ( 0.000 4.681 -1.673) 4.971 5.025 ( 0.000 -2.489 -0.538) 2.547 5.041 ( 0.000 -2.257 -1.440) 2.678 5.103 ( 0.000 0.174 5.997) 6.000 5.118 ( 0.000 -0.871 8.529) 8.573 5.206 ( 0.000 2.093 -4.770) 5.209 5.225 ( 0.000 0.235 11.196) 11.199 5.233 ( 0.000 -0.474 11.206) 11.216 5.259 ( 0.000 -2.532 -6.049) 6.558 5.412 ( 0.000 0.542 -7.622) 7.642 5.422 ( 0.000 -0.399 -7.637) 7.647 5.852 ( 0.000 0.985 -1.952) 2.186 5.862 ( 0.000 1.771 -2.338) 2.933 5.875 ( 0.000 -1.040 -0.665) 1.235 5.901 ( 0.000 -1.611 -2.726) 3.167 6.292 ( 0.000 0.174 2.318) 2.324 6.295 ( 0.000 -0.086 2.288) 2.290 6.342 ( 0.000 0.165 -3.063) 3.068 6.346 ( 0.000 -0.176 -3.182) 3.187 6.597 ( 0.000 0.546 1.349) 1.455 6.602 ( 0.000 0.265 2.803) 2.815 6.602 ( 0.000 1.739 0.873) 1.946 6.644 ( 0.000 -1.960 -1.618) 2.542 6.729 ( 0.000 1.809 -0.062) 1.810 6.739 ( 0.000 1.282 -1.015) 1.635 6.780 ( 0.000 -2.965 0.600) 3.025 6.788 ( 0.000 -2.991 -0.133) 2.994 7.016 ( 0.000 0.456 2.863) 2.899 7.032 ( 0.000 -0.567 3.568) 3.613 7.035 ( 0.000 1.801 2.428) 3.023 7.047 ( 0.000 1.416 1.142) 1.819 7.174 ( 0.000 1.659 -0.847) 1.862 7.175 ( 0.000 -0.868 0.587) 1.047 7.199 ( 0.000 -2.826 -3.146) 4.229 7.228 ( 0.000 -2.843 -3.407) 4.437 7.417 ( 0.000 5.256 -0.064) 5.256 7.454 ( 0.000 5.261 -3.572) 6.359 7.498 ( 0.000 -1.209 2.137) 2.455 7.548 ( 0.000 -2.985 -2.970) 4.211 7.702 ( 0.000 0.896 0.815) 1.211 7.734 ( 0.000 3.319 -2.775) 4.326 7.777 ( 0.000 -5.454 3.038) 6.243 7.840 ( 0.000 -6.284 -3.732) 7.309 8.022 ( 0.000 3.823 6.076) 7.179 8.075 ( 0.000 -1.248 7.225) 7.332 8.124 ( 0.000 4.678 -4.572) 6.541 8.195 ( 0.000 -2.084 -5.359) 5.750 8.819 ( 0.000 0.134 3.078) 3.081 8.822 ( 0.000 -0.124 3.065) 3.067 8.877 ( 0.000 0.065 -3.081) 3.082 8.879 ( 0.000 -0.073 -2.954) 2.955 10.653 ( 0.000 0.727 16.689) 16.705 10.671 ( 0.000 -0.862 17.773) 17.794 10.863 ( 0.000 0.145 16.209) 16.209 10.865 ( 0.000 -0.060 15.795) 15.795 10.966 ( 0.000 1.528 -15.927) 16.000 11.008 ( 0.000 -2.143 -17.159) 17.293 11.144 ( 0.000 0.693 -13.847) 13.864 11.158 ( 0.000 -0.487 -15.055) 15.062 13.943 ( 0.000 0.475 3.747) 3.777 13.954 ( 0.000 -0.462 3.553) 3.583 14.009 ( 0.000 0.201 -3.466) 3.472 14.013 ( 0.000 -0.146 -3.036) 3.040 14.347 ( 0.000 1.311 0.576) 1.432 14.352 ( 0.000 0.626 0.061) 0.629 14.367 ( 0.000 -0.617 0.669) 0.910 14.377 ( 0.000 -1.345 -0.626) 1.484 15.246 ( 0.000 0.041 1.161) 1.162 15.248 ( 0.000 -0.083 0.973) 0.976 15.286 ( 0.000 0.094 -3.138) 3.140 15.288 ( 0.000 -0.087 -3.284) 3.285 15.664 ( 0.000 2.218 0.276) 2.235 15.666 ( 0.000 0.232 -0.021) 0.233 15.673 ( 0.000 -0.407 2.363) 2.397 15.721 ( 0.000 -2.766 -2.629) 3.816 18.482 ( 0.000 3.246 5.505) 6.390 18.550 ( 0.000 -2.458 5.409) 5.942 18.586 ( 0.000 3.119 -5.097) 5.976 18.620 ( 0.000 0.424 -1.251) 1.321 18.922 ( 0.000 -0.681 -2.784) 2.866 18.942 ( 0.000 -2.154 4.685) 5.156 18.973 ( 0.000 5.737 -7.844) 9.718 19.095 ( 0.000 -4.893 -11.741) 12.720 20.701 ( 0.000 2.605 11.844) 12.127 20.766 ( 0.000 -3.153 11.831) 12.244 20.892 ( 0.000 1.966 -8.678) 8.898 20.946 ( 0.000 -3.005 -7.303) 7.897 20.968 ( 0.000 3.599 5.584) 6.643 21.056 ( 0.000 -4.186 3.494) 5.453 21.068 ( 0.000 2.667 -5.448) 6.066 21.119 ( 0.000 -2.012 -3.368) 3.923 22.680 ( 0.000 0.290 5.956) 5.963 22.688 ( 0.000 -0.378 5.534) 5.546 22.705 ( 0.000 0.529 5.702) 5.726 22.717 ( 0.000 -0.547 5.268) 5.296 22.761 ( 0.000 0.257 -2.869) 2.881 22.768 ( 0.000 -0.336 -3.338) 3.355 22.808 ( 0.000 0.490 -4.414) 4.441 22.821 ( 0.000 -0.600 -5.791) 5.822 ======================= Grid point 51 (23/24) ======================= q-point: ( 0.20 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -0.321 3.602 4.763) 5.980 0.804 ( -2.364 -0.019 4.761) 5.316 0.868 ( -2.292 2.006 5.158) 5.990 0.879 ( 0.692 0.384 -0.710) 1.063 0.930 ( 0.729 -1.782 0.690) 2.045 0.976 ( -0.430 -2.586 5.027) 5.670 1.065 ( -0.136 2.890 -6.214) 6.855 1.153 ( 1.979 -2.469 -3.128) 4.450 1.234 ( 2.275 0.674 6.508) 6.927 1.247 ( 0.603 0.110 5.658) 5.691 1.290 ( -4.134 6.013 1.164) 7.389 1.327 ( 0.114 -0.109 0.916) 0.929 1.357 ( 2.044 -0.100 -1.890) 2.786 1.384 ( 1.370 4.013 -0.062) 4.241 1.423 ( -2.831 -0.022 -4.580) 5.385 1.440 ( 0.080 -0.496 0.418) 0.653 1.471 ( -1.317 -0.544 0.573) 1.535 1.516 ( -0.843 -0.443 1.516) 1.790 1.539 ( -0.213 0.575 0.569) 0.837 1.585 ( -2.734 -3.403 -2.775) 5.173 1.640 ( 4.444 1.535 6.133) 7.728 1.661 ( 1.396 -0.371 2.011) 2.476 1.670 ( 3.844 -1.154 2.569) 4.765 1.726 ( 1.861 -3.672 -0.012) 4.117 1.748 ( 3.062 1.001 -2.007) 3.796 1.756 ( 1.419 1.986 -2.005) 3.159 1.780 ( 3.765 -1.794 -0.839) 4.254 1.844 ( 0.163 0.618 2.931) 3.000 1.859 ( 1.958 1.876 4.152) 4.959 1.878 ( 2.827 0.755 -0.157) 2.930 1.885 ( 1.237 0.246 -0.138) 1.269 1.899 ( 3.302 -4.418 1.851) 5.818 1.955 ( 0.963 -1.852 1.510) 2.576 1.958 ( 0.975 -2.103 0.766) 2.441 1.990 ( 2.449 -0.074 3.338) 4.141 2.004 ( 0.640 1.161 1.061) 1.698 2.024 ( 0.032 -2.084 3.225) 3.840 2.063 ( -1.203 -2.923 -4.057) 5.143 2.085 ( 0.329 0.318 -1.077) 1.170 2.093 ( 0.574 0.338 -1.881) 1.995 2.105 ( -0.503 -0.334 -1.760) 1.861 2.140 ( 0.500 -0.928 -2.997) 3.177 2.155 ( 1.132 -1.000 -3.054) 3.408 2.165 ( 0.313 -1.719 -2.597) 3.130 2.200 ( 0.132 2.247 0.354) 2.278 2.288 ( 0.488 2.350 -1.170) 2.670 2.313 ( -0.116 -2.920 0.910) 3.061 2.367 ( 0.088 -2.045 3.269) 3.857 2.416 ( 0.873 0.544 -0.245) 1.058 2.422 ( 0.293 -0.290 -3.807) 3.829 2.468 ( 1.495 -0.655 -3.841) 4.173 2.471 ( 1.973 -1.295 -4.124) 4.751 2.679 ( -4.524 3.278 0.080) 5.587 2.726 ( -3.316 0.795 2.799) 4.412 2.796 ( -2.761 1.553 -4.217) 5.274 2.830 ( -1.321 0.272 -1.993) 2.407 2.895 ( -0.356 3.035 2.608) 4.017 2.919 ( -3.040 1.902 0.886) 3.693 2.977 ( -2.271 -1.230 -0.161) 2.588 2.992 ( -1.439 -1.666 -0.507) 2.259 3.295 ( -1.524 2.196 0.169) 2.678 3.307 ( -2.220 2.381 0.320) 3.271 3.347 ( -0.970 -1.426 -0.565) 1.815 3.363 ( -1.531 -1.695 -0.015) 2.284 3.390 ( -2.282 -0.516 2.156) 3.181 3.396 ( -3.176 -1.029 3.182) 4.612 3.477 ( -1.722 0.249 -1.967) 2.626 3.479 ( -1.757 0.032 -2.529) 3.080 3.583 ( 1.724 0.492 -0.446) 1.848 3.605 ( 1.505 -1.072 0.883) 2.047 3.639 ( 2.029 1.082 -1.328) 2.655 3.656 ( 1.821 -0.244 -0.253) 1.855 4.103 ( 1.022 1.271 1.667) 2.331 4.143 ( 0.894 -1.781 2.239) 2.997 4.192 ( 2.858 2.023 -1.456) 3.792 4.218 ( 3.420 0.069 0.265) 3.431 4.351 ( -4.598 1.893 7.973) 9.396 4.410 ( -5.563 -3.323 6.561) 9.222 4.478 ( -5.457 1.366 -3.850) 6.817 4.516 ( -5.362 -0.994 1.845) 5.757 4.554 ( -2.076 0.160 -2.120) 2.972 4.579 ( -1.485 -1.039 2.318) 2.943 4.629 ( -0.444 0.945 -1.638) 1.943 4.645 ( -0.380 -0.602 -1.786) 1.922 4.727 ( 0.901 0.311 1.788) 2.026 4.728 ( 0.787 0.147 1.555) 1.749 4.757 ( 0.404 0.258 -1.307) 1.392 4.765 ( 0.892 -0.426 -1.915) 2.155 4.826 ( 1.015 1.550 0.909) 2.063 4.855 ( 0.487 -0.632 1.811) 1.979 4.873 ( -1.563 1.974 -3.220) 4.088 4.915 ( -2.245 -1.374 -3.457) 4.345 4.989 ( 3.226 1.180 -1.318) 3.679 5.025 ( 1.207 -1.406 -0.316) 1.879 5.037 ( 1.502 1.519 -2.795) 3.518 5.056 ( -0.447 -0.087 0.391) 0.600 5.125 ( 1.788 0.396 7.816) 8.028 5.138 ( 3.403 -0.633 3.855) 5.181 5.209 ( 0.367 1.210 6.379) 6.503 5.225 ( 0.097 0.023 10.203) 10.203 5.253 ( 2.296 -0.035 0.064) 2.297 5.281 ( 2.289 -2.523 -6.763) 7.573 5.410 ( -0.335 0.821 -8.075) 8.123 5.426 ( 0.172 -0.686 -8.808) 8.836 5.853 ( 1.876 0.523 1.824) 2.669 5.867 ( 2.142 -0.475 3.039) 3.748 5.939 ( 4.383 0.957 -5.098) 6.791 5.962 ( 4.487 -0.991 -5.311) 7.023 6.233 ( -5.429 0.185 1.303) 5.587 6.237 ( -5.360 -0.023 1.287) 5.512 6.263 ( -7.529 0.170 -1.458) 7.671 6.265 ( -7.714 0.025 -1.556) 7.870 6.573 ( -0.571 0.493 1.145) 1.371 6.590 ( -0.441 -0.589 2.027) 2.156 6.626 ( 1.812 0.763 0.137) 1.971 6.643 ( 1.295 -0.988 -0.465) 1.694 6.719 ( -0.386 2.126 1.890) 2.870 6.764 ( -0.054 -0.409 -0.155) 0.441 6.786 ( 0.981 -0.326 -1.063) 1.482 6.829 ( 1.357 -2.430 -2.041) 3.452 6.999 ( -0.153 0.161 2.422) 2.432 7.022 ( -0.487 -1.691 3.274) 3.717 7.051 ( 0.629 2.156 1.800) 2.878 7.076 ( 1.652 0.235 1.128) 2.014 7.208 ( 2.708 0.716 0.047) 2.801 7.220 ( 3.615 -1.376 -1.086) 4.018 7.231 ( 4.446 -0.179 -1.323) 4.642 7.271 ( 3.259 -2.610 -3.084) 5.191 7.422 ( 0.492 4.867 -1.719) 5.185 7.473 ( 2.703 4.961 0.152) 5.651 7.524 ( 1.707 -1.622 -1.307) 2.693 7.572 ( 2.882 -2.134 -1.021) 3.728 7.658 ( -3.758 0.519 -0.317) 3.807 7.722 ( -2.975 -0.728 0.967) 3.212 7.738 ( -2.263 -0.899 -0.845) 2.577 7.839 ( -1.301 -5.440 -1.413) 5.769 8.007 ( -1.022 3.066 3.155) 4.516 8.060 ( -1.420 -1.648 5.174) 5.613 8.127 ( 0.233 3.851 -2.496) 4.595 8.178 ( -1.491 -1.169 -3.742) 4.195 8.827 ( 0.822 0.033 2.341) 2.482 8.829 ( 0.744 -0.126 2.348) 2.467 8.876 ( -0.150 0.078 -2.498) 2.504 8.878 ( -0.156 -0.013 -2.386) 2.391 10.677 ( 2.411 0.364 16.267) 16.448 10.686 ( 1.567 -0.416 17.330) 17.405 10.839 ( -2.254 0.435 15.385) 15.555 10.849 ( -1.748 -0.369 15.344) 15.447 10.987 ( 1.929 0.918 -14.504) 14.660 11.013 ( 0.678 -1.411 -16.087) 16.163 11.128 ( -1.676 0.464 -13.681) 13.791 11.137 ( -2.053 -0.321 -14.604) 14.751 13.951 ( 0.780 0.332 3.114) 3.227 13.957 ( 0.439 -0.247 3.077) 3.118 14.005 ( -0.410 0.159 -2.851) 2.885 14.008 ( -0.497 -0.099 -2.583) 2.632 14.340 ( -0.161 0.465 0.678) 0.838 14.356 ( -0.625 -0.995 0.491) 1.274 14.369 ( 0.956 0.959 -0.161) 1.364 14.386 ( 0.390 -0.497 -0.323) 0.710 15.261 ( 1.353 0.086 0.557) 1.466 15.265 ( 1.493 -0.280 0.072) 1.520 15.296 ( 1.000 0.154 -2.720) 2.902 15.298 ( 0.972 -0.001 -2.961) 3.117 15.650 ( -0.604 0.694 0.246) 0.952 15.665 ( -0.746 -0.606 1.901) 2.130 15.683 ( 0.987 1.294 -0.491) 1.700 15.722 ( -0.007 -2.087 -2.607) 3.340 18.505 ( 2.217 3.216 5.329) 6.607 18.569 ( 1.853 -2.067 4.783) 5.530 18.603 ( 1.507 2.547 -4.302) 5.222 18.622 ( -0.100 1.115 -0.019) 1.120 18.923 ( -0.101 -0.308 -4.053) 4.066 18.933 ( -0.593 -1.707 2.858) 3.381 18.974 ( 0.304 3.939 -6.621) 7.710 19.081 ( -1.505 -4.599 -11.227) 12.225 20.705 ( 0.473 2.311 12.048) 12.277 20.759 ( -0.642 -2.399 12.070) 12.322 20.899 ( 0.594 1.934 -7.655) 7.917 20.937 ( -1.866 1.530 3.014) 3.861 20.951 ( -0.086 -1.760 -5.646) 5.914 21.008 ( -4.399 -3.394 4.907) 7.413 21.050 ( -1.685 2.191 -5.623) 6.266 21.093 ( -2.459 -1.735 -4.116) 5.099 22.678 ( -0.187 0.270 5.570) 5.580 22.685 ( -0.398 -0.330 5.722) 5.746 22.718 ( 1.544 0.330 3.519) 3.857 22.727 ( 1.044 -0.438 3.763) 3.930 22.774 ( 0.562 0.281 -2.265) 2.351 22.781 ( 1.245 -0.174 -2.189) 2.524 22.809 ( 0.035 0.110 -3.760) 3.762 22.816 ( -0.312 -0.349 -4.544) 4.568 ======================= Grid point 52 (24/24) ======================= q-point: ( 0.40 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -1.604 -1.845 1.956) 3.130 0.744 ( -2.411 -1.864 3.649) 4.754 0.868 ( 2.517 2.925 4.456) 5.895 0.907 ( 0.704 1.425 3.400) 3.753 0.951 ( 0.566 0.541 -0.094) 0.789 0.958 ( -1.347 -1.317 -0.118) 1.888 1.060 ( 1.653 7.198 -3.978) 8.389 1.147 ( -6.276 6.717 -0.819) 9.229 1.201 ( 2.166 -4.431 3.346) 5.960 1.245 ( -2.235 -2.121 3.214) 4.452 1.294 ( 2.532 1.300 2.951) 4.100 1.334 ( -1.126 -1.710 -2.599) 3.308 1.378 ( 1.744 0.364 2.246) 2.867 1.402 ( 0.804 -2.023 1.411) 2.595 1.423 ( 2.154 0.000 -1.716) 2.754 1.443 ( -0.930 -1.668 -2.118) 2.852 1.450 ( -0.877 -0.381 0.684) 1.176 1.477 ( -3.016 -1.933 -1.229) 3.787 1.539 ( 0.572 1.971 -1.027) 2.295 1.552 ( -0.650 1.439 -1.588) 2.239 1.706 ( 2.383 0.561 3.224) 4.048 1.710 ( 2.957 0.918 0.940) 3.235 1.727 ( 1.485 -1.422 2.908) 3.562 1.757 ( 0.741 -0.243 1.162) 1.400 1.780 ( -0.784 2.226 0.607) 2.437 1.802 ( -1.499 0.580 3.866) 4.187 1.804 ( 3.802 -1.465 -0.363) 4.091 1.836 ( 0.606 2.349 0.726) 2.532 1.868 ( -0.314 1.985 0.574) 2.090 1.898 ( -3.039 -2.996 2.610) 5.003 1.949 ( 4.740 -4.196 -0.362) 6.341 1.972 ( 4.281 0.667 1.119) 4.474 1.982 ( 2.186 -2.179 -0.195) 3.093 2.008 ( 1.501 -0.743 4.470) 4.774 2.022 ( 0.749 -0.384 -1.710) 1.906 2.030 ( -0.824 -2.575 -1.801) 3.249 2.039 ( 1.160 -0.574 0.785) 1.513 2.056 ( -1.655 0.231 1.654) 2.351 2.074 ( 2.118 -0.300 0.910) 2.325 2.096 ( 1.541 -0.876 2.628) 3.170 2.121 ( -0.315 1.327 -2.691) 3.017 2.147 ( -1.371 1.086 0.067) 1.750 2.159 ( 1.978 1.238 -2.032) 3.094 2.179 ( 0.369 -1.001 -3.532) 3.689 2.226 ( 2.779 -2.625 -0.572) 3.865 2.279 ( -1.359 -4.888 1.366) 5.254 2.321 ( 0.468 -0.036 2.047) 2.100 2.344 ( -2.061 -1.706 3.637) 4.515 2.456 ( 3.929 2.868 -2.467) 5.454 2.487 ( 5.573 1.238 -2.597) 6.272 2.517 ( 3.975 -1.550 -3.713) 5.655 2.535 ( 3.807 -1.612 -2.912) 5.057 2.576 ( -5.554 2.321 -3.523) 6.975 2.634 ( -6.331 -2.294 -0.985) 6.805 2.695 ( -5.584 3.142 -3.689) 7.393 2.736 ( -7.304 -0.488 -3.094) 7.948 2.898 ( 1.465 3.455 1.290) 3.968 2.910 ( 1.076 3.035 0.956) 3.359 2.930 ( -1.937 0.758 2.753) 3.451 2.954 ( -2.683 -0.457 0.159) 2.726 3.262 ( -0.324 1.329 0.630) 1.506 3.273 ( -0.621 0.749 -0.577) 1.131 3.299 ( -2.960 -1.318 0.322) 3.256 3.301 ( -3.564 -1.191 -0.439) 3.784 3.371 ( -0.250 -0.897 -0.649) 1.135 3.375 ( -0.513 -1.092 -0.869) 1.487 3.458 ( -0.021 1.509 -1.234) 1.950 3.461 ( -0.241 1.270 -1.416) 1.917 3.620 ( 1.575 -0.402 -0.307) 1.654 3.630 ( 0.632 -1.185 0.210) 1.359 3.667 ( 0.930 0.787 -0.515) 1.323 3.675 ( 0.168 0.054 -0.110) 0.208 4.149 ( 3.956 -0.230 2.557) 4.716 4.180 ( 2.829 -2.539 2.900) 4.781 4.249 ( -1.283 0.937 4.794) 5.051 4.254 ( -3.671 0.821 5.988) 7.072 4.288 ( 2.025 0.939 2.173) 3.115 4.311 ( 0.837 -0.371 1.387) 1.662 4.371 ( -5.082 2.505 0.127) 5.667 4.405 ( -5.827 0.660 3.202) 6.681 4.526 ( -0.369 -1.379 -4.003) 4.249 4.543 ( -1.884 -2.070 -1.583) 3.216 4.630 ( 0.431 1.139 -1.148) 1.674 4.639 ( -0.424 0.247 -1.296) 1.386 4.748 ( 1.043 0.414 1.148) 1.605 4.756 ( 0.887 -0.226 0.488) 1.037 4.767 ( 0.694 0.380 -0.438) 0.904 4.777 ( 0.150 -0.419 -1.304) 1.378 4.831 ( 0.277 0.552 -0.862) 1.060 4.849 ( -1.171 -0.879 -0.650) 1.602 4.869 ( 0.631 1.462 -0.732) 1.752 4.886 ( -0.970 0.099 -0.204) 0.996 5.025 ( 0.694 -0.066 -0.774) 1.042 5.029 ( -0.251 -0.380 -0.389) 0.599 5.033 ( -0.604 0.335 -0.637) 0.940 5.040 ( -0.861 -0.197 -0.340) 0.947 5.176 ( 2.369 0.707 6.578) 7.027 5.194 ( 1.335 -0.848 6.139) 6.339 5.216 ( 0.639 0.739 8.320) 8.377 5.229 ( -0.043 -0.249 7.035) 7.039 5.313 ( 3.366 0.201 -5.318) 6.297 5.333 ( 2.185 -1.705 -7.120) 7.640 5.397 ( -0.627 0.993 -7.866) 7.953 5.416 ( -1.484 -0.805 -9.326) 9.478 5.933 ( 6.442 0.721 3.843) 7.536 5.950 ( 6.290 -0.746 4.307) 7.659 6.021 ( 4.175 0.855 -4.777) 6.402 6.042 ( 3.417 -1.091 -4.721) 5.929 6.091 ( -8.926 0.595 1.349) 9.047 6.100 ( -8.389 -0.175 1.417) 8.510 6.123 ( -5.493 0.633 -2.007) 5.882 6.136 ( -4.965 -0.465 -2.049) 5.391 6.585 ( 1.319 -0.138 2.464) 2.798 6.596 ( 0.481 -0.987 3.395) 3.568 6.666 ( 1.767 1.621 -1.576) 2.869 6.692 ( 2.696 -0.434 -1.966) 3.365 6.706 ( -0.290 1.764 1.192) 2.149 6.749 ( -1.046 -1.450 0.301) 1.813 6.784 ( -0.572 1.105 -2.339) 2.649 6.811 ( -2.624 -0.746 -2.318) 3.580 7.007 ( 0.734 -0.922 1.655) 2.031 7.017 ( -0.235 -1.728 2.192) 2.801 7.071 ( 1.246 0.950 2.812) 3.219 7.088 ( -0.271 -0.273 2.374) 2.405 7.261 ( 2.284 1.179 0.086) 2.572 7.276 ( 1.119 -0.091 -0.954) 1.473 7.309 ( 2.675 -0.584 -3.034) 4.087 7.320 ( 1.343 -1.673 -2.903) 3.610 7.461 ( 3.936 3.248 -0.070) 5.104 7.527 ( 0.264 0.262 1.177) 1.235 7.567 ( 2.529 5.149 -0.519) 5.760 7.591 ( 0.087 -2.494 -1.126) 2.738 7.638 ( -2.655 0.022 0.653) 2.735 7.646 ( 0.012 -2.316 -0.267) 2.332 7.695 ( -0.627 0.055 -1.191) 1.347 7.774 ( -5.104 -3.108 0.091) 5.977 8.003 ( 0.707 -0.074 0.144) 0.725 8.028 ( -1.718 -1.849 1.318) 2.847 8.134 ( 0.564 2.473 -0.431) 2.573 8.151 ( -1.233 0.806 -0.922) 1.738 8.845 ( 0.831 -0.164 0.486) 0.976 8.846 ( 0.782 -0.246 0.519) 0.970 8.871 ( -0.388 0.209 -0.873) 0.978 8.872 ( -0.441 0.123 -0.821) 0.940 10.728 ( 2.722 0.288 16.532) 16.757 10.735 ( 3.370 -0.325 15.657) 16.018 10.787 ( -3.009 0.651 15.482) 15.785 10.801 ( -3.106 -0.602 14.995) 15.325 11.032 ( 2.745 0.183 -13.582) 13.858 11.039 ( 2.062 -0.368 -14.464) 14.615 11.085 ( -2.644 0.106 -13.610) 13.865 11.088 ( -2.842 -0.099 -14.093) 14.377 13.971 ( 1.279 0.114 1.284) 1.816 13.972 ( 1.063 0.025 1.372) 1.736 13.993 ( -0.926 0.112 -1.016) 1.379 13.994 ( -1.013 -0.012 -1.010) 1.430 14.340 ( 0.193 -0.197 0.721) 0.772 14.346 ( -0.428 -0.724 0.618) 1.044 14.382 ( 0.438 0.629 -0.274) 0.814 14.388 ( -0.149 0.167 -0.240) 0.328 15.285 ( 0.881 -0.168 -0.796) 1.199 15.288 ( 0.628 -0.448 -1.221) 1.445 15.316 ( 0.776 0.408 -1.882) 2.076 15.317 ( 0.696 0.303 -1.991) 2.130 15.644 ( -0.018 -0.080 0.292) 0.303 15.650 ( -0.647 -0.586 0.971) 1.306 15.702 ( 0.946 0.638 -1.478) 1.867 15.717 ( -0.578 -0.730 -2.350) 2.528 18.557 ( 2.980 3.031 4.543) 6.221 18.604 ( -1.030 1.602 2.568) 3.197 18.609 ( 1.131 -0.174 2.682) 2.916 18.625 ( 0.347 0.922 -1.342) 1.664 18.916 ( -0.098 0.583 -1.788) 1.883 18.924 ( -0.650 0.204 -3.205) 3.277 18.995 ( 2.018 -0.793 -7.179) 7.499 19.041 ( -2.503 -3.544 -9.672) 10.601 20.720 ( 1.147 1.469 12.433) 12.572 20.743 ( -1.097 -0.348 12.518) 12.570 20.892 ( -0.402 0.659 5.984) 6.033 20.923 ( -3.557 -1.705 6.261) 7.400 20.932 ( 1.310 0.455 -7.435) 7.563 20.953 ( -0.330 -1.154 -9.163) 9.241 21.021 ( -0.629 0.654 -5.243) 5.320 21.042 ( -2.425 -1.115 -5.091) 5.748 22.676 ( 0.003 0.126 5.442) 5.444 22.678 ( -0.243 -0.067 5.602) 5.607 22.750 ( 1.460 0.102 1.157) 1.866 22.755 ( 1.821 -0.302 0.165) 1.854 22.772 ( -0.709 0.450 -0.599) 1.031 22.785 ( -1.126 -0.714 -1.838) 2.271 22.813 ( 0.677 0.298 -2.073) 2.201 22.818 ( 0.157 -0.166 -2.228) 2.239 =================== 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 3/20160 10.0 10.870 10.425 20.650 0.000 0.000 0.000 3/20160 20.0 3.012 2.931 6.565 0.000 0.000 0.000 3/20160 30.0 1.787 1.637 3.745 0.000 0.000 -0.000 3/20160 40.0 1.341 1.151 2.648 0.000 0.000 -0.000 3/20160 50.0 1.099 0.893 2.066 0.000 0.000 -0.000 3/20160 60.0 0.942 0.732 1.702 0.000 0.000 -0.000 3/20160 70.0 0.827 0.621 1.453 0.000 0.000 -0.000 3/20160 80.0 0.739 0.541 1.270 0.000 0.000 -0.000 3/20160 90.0 0.668 0.480 1.130 0.000 0.000 -0.000 3/20160 100.0 0.610 0.431 1.020 0.000 0.000 -0.000 3/20160 110.0 0.561 0.392 0.931 0.000 0.000 -0.000 3/20160 120.0 0.519 0.360 0.858 0.000 0.000 -0.000 3/20160 130.0 0.483 0.332 0.796 0.000 0.000 -0.000 3/20160 140.0 0.452 0.309 0.744 0.000 0.000 -0.000 3/20160 150.0 0.425 0.289 0.699 0.000 0.000 -0.000 3/20160 160.0 0.401 0.272 0.660 0.000 0.000 -0.000 3/20160 170.0 0.379 0.256 0.626 0.000 0.000 -0.000 3/20160 180.0 0.360 0.243 0.596 0.000 0.000 -0.000 3/20160 190.0 0.342 0.230 0.569 0.000 0.000 -0.000 3/20160 200.0 0.326 0.220 0.545 0.000 0.000 -0.000 3/20160 210.0 0.312 0.210 0.523 0.000 0.000 -0.000 3/20160 220.0 0.299 0.201 0.503 0.000 0.000 -0.000 3/20160 230.0 0.287 0.192 0.485 0.000 0.000 -0.000 3/20160 240.0 0.276 0.185 0.468 0.000 0.000 -0.000 3/20160 250.0 0.266 0.178 0.453 0.000 0.000 -0.000 3/20160 260.0 0.256 0.171 0.438 0.000 0.000 -0.000 3/20160 270.0 0.247 0.166 0.425 0.000 0.000 -0.000 3/20160 280.0 0.239 0.160 0.413 0.000 0.000 -0.000 3/20160 290.0 0.231 0.155 0.401 0.000 0.000 -0.000 3/20160 300.0 0.224 0.150 0.390 0.000 0.000 -0.000 3/20160 310.0 0.217 0.145 0.379 0.000 0.000 -0.000 3/20160 320.0 0.211 0.141 0.369 0.000 0.000 0.000 3/20160 330.0 0.205 0.137 0.360 0.000 0.000 0.000 3/20160 340.0 0.199 0.133 0.351 0.000 0.000 0.000 3/20160 350.0 0.194 0.130 0.343 0.000 0.000 0.000 3/20160 360.0 0.189 0.126 0.335 0.000 0.000 0.000 3/20160 370.0 0.184 0.123 0.327 0.000 0.000 0.000 3/20160 380.0 0.180 0.120 0.320 0.000 0.000 0.000 3/20160 390.0 0.175 0.117 0.313 0.000 0.000 0.000 3/20160 400.0 0.171 0.114 0.306 0.000 0.000 0.000 3/20160 410.0 0.167 0.112 0.299 0.000 0.000 0.000 3/20160 420.0 0.163 0.109 0.293 0.000 0.000 0.000 3/20160 430.0 0.160 0.107 0.287 0.000 0.000 0.000 3/20160 440.0 0.156 0.104 0.282 0.000 0.000 0.000 3/20160 450.0 0.153 0.102 0.276 0.000 0.000 0.000 3/20160 460.0 0.150 0.100 0.271 0.000 0.000 0.000 3/20160 470.0 0.147 0.098 0.266 0.000 0.000 0.000 3/20160 480.0 0.144 0.096 0.261 0.000 0.000 0.000 3/20160 490.0 0.141 0.094 0.256 0.000 0.000 0.000 3/20160 500.0 0.138 0.092 0.251 0.000 0.000 0.000 3/20160 510.0 0.136 0.091 0.247 0.000 0.000 0.000 3/20160 520.0 0.133 0.089 0.243 0.000 0.000 0.000 3/20160 530.0 0.131 0.087 0.239 0.000 0.000 0.000 3/20160 540.0 0.128 0.086 0.235 0.000 0.000 0.000 3/20160 550.0 0.126 0.084 0.231 0.000 0.000 0.000 3/20160 560.0 0.124 0.083 0.227 0.000 0.000 0.000 3/20160 570.0 0.122 0.081 0.223 0.000 0.000 0.000 3/20160 580.0 0.120 0.080 0.220 0.000 0.000 0.000 3/20160 590.0 0.118 0.079 0.216 0.000 0.000 0.000 3/20160 600.0 0.116 0.077 0.213 0.000 0.000 0.000 3/20160 610.0 0.114 0.076 0.210 0.000 0.000 0.000 3/20160 620.0 0.112 0.075 0.207 0.000 0.000 0.000 3/20160 630.0 0.110 0.074 0.204 0.000 0.000 0.000 3/20160 640.0 0.109 0.073 0.201 0.000 0.000 0.000 3/20160 650.0 0.107 0.072 0.198 0.000 0.000 0.000 3/20160 660.0 0.106 0.071 0.195 0.000 0.000 0.000 3/20160 670.0 0.104 0.070 0.192 0.000 0.000 0.000 3/20160 680.0 0.103 0.069 0.190 0.000 0.000 0.000 3/20160 690.0 0.101 0.068 0.187 0.000 0.000 0.000 3/20160 700.0 0.100 0.067 0.185 0.000 0.000 0.000 3/20160 710.0 0.098 0.066 0.182 0.000 0.000 0.000 3/20160 720.0 0.097 0.065 0.180 0.000 0.000 0.000 3/20160 730.0 0.096 0.064 0.178 0.000 0.000 0.000 3/20160 740.0 0.094 0.063 0.175 0.000 0.000 0.000 3/20160 750.0 0.093 0.062 0.173 0.000 0.000 0.000 3/20160 760.0 0.092 0.062 0.171 0.000 0.000 0.000 3/20160 770.0 0.091 0.061 0.169 0.000 0.000 0.000 3/20160 780.0 0.090 0.060 0.167 0.000 0.000 0.000 3/20160 790.0 0.089 0.059 0.165 0.000 0.000 0.000 3/20160 800.0 0.087 0.058 0.163 0.000 0.000 0.000 3/20160 810.0 0.086 0.058 0.161 0.000 0.000 0.000 3/20160 820.0 0.085 0.057 0.159 0.000 0.000 0.000 3/20160 830.0 0.084 0.056 0.157 0.000 0.000 0.000 3/20160 840.0 0.083 0.056 0.155 0.000 0.000 0.000 3/20160 850.0 0.082 0.055 0.154 0.000 0.000 0.000 3/20160 860.0 0.081 0.054 0.152 0.000 0.000 0.000 3/20160 870.0 0.081 0.054 0.150 0.000 0.000 0.000 3/20160 880.0 0.080 0.053 0.149 0.000 0.000 0.000 3/20160 890.0 0.079 0.053 0.147 0.000 0.000 0.000 3/20160 900.0 0.078 0.052 0.146 0.000 0.000 0.000 3/20160 910.0 0.077 0.052 0.144 0.000 0.000 0.000 3/20160 920.0 0.076 0.051 0.143 0.000 0.000 0.000 3/20160 930.0 0.075 0.050 0.141 0.000 0.000 0.000 3/20160 940.0 0.075 0.050 0.140 0.000 0.000 0.000 3/20160 950.0 0.074 0.049 0.138 0.000 0.000 0.000 3/20160 960.0 0.073 0.049 0.137 0.000 0.000 0.000 3/20160 970.0 0.072 0.048 0.135 0.000 0.000 0.000 3/20160 980.0 0.072 0.048 0.134 0.000 0.000 0.000 3/20160 990.0 0.071 0.047 0.133 0.000 0.000 0.000 3/20160 1000.0 0.070 0.047 0.132 0.000 0.000 0.000 3/20160 Thermal conductivity related properties were written into "kappa-m537.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:19:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|