----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:26:19]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.205893849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 20.330378479999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.595100790000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 *5 Na 0.00000000000000 0.12584831515934 0.75000000000000 22.990 6 Na 0.50000000000000 0.37415168484067 0.25000000000000 22.990 7 Na 0.00000000000000 0.87415168484067 0.25000000000000 22.990 8 Na 0.50000000000000 0.62584831515933 0.75000000000000 22.990 *9 Na 0.81917828114020 0.38056020233235 0.58898557768274 22.990 10 Na 0.31917828114020 0.11943979766765 0.41101442231726 22.990 11 Na 0.68082171885980 0.11943979766765 0.08898557768274 22.990 12 Na 0.18082171885980 0.38056020233235 0.91101442231726 22.990 13 Na 0.18082171885980 0.61943979766765 0.41101442231726 22.990 14 Na 0.68082171885980 0.88056020233235 0.58898557768274 22.990 15 Na 0.31917828114020 0.88056020233235 0.91101442231726 22.990 16 Na 0.81917828114020 0.61943979766765 0.08898557768274 22.990 *17 Na 0.01948726271617 0.23756599149668 0.50705253603930 22.990 18 Na 0.51948726271617 0.26243400850332 0.49294746396070 22.990 19 Na 0.48051273728383 0.26243400850332 0.00705253603930 22.990 20 Na 0.98051273728383 0.23756599149668 0.99294746396070 22.990 21 Na 0.98051273728383 0.76243400850332 0.49294746396070 22.990 22 Na 0.48051273728383 0.73756599149668 0.50705253603930 22.990 23 Na 0.51948726271617 0.73756599149668 0.99294746396070 22.990 24 Na 0.01948726271617 0.76243400850332 0.00705253603930 22.990 *25 Na 0.67630586831688 0.00422076171056 0.33165466623527 22.990 26 Na 0.17630586831688 0.49577923828944 0.66834533376473 22.990 27 Na 0.82369413168312 0.49577923828944 0.83165466623527 22.990 28 Na 0.32369413168312 0.00422076171056 0.16834533376473 22.990 29 Na 0.32369413168312 0.99577923828944 0.66834533376473 22.990 30 Na 0.82369413168312 0.50422076171056 0.33165466623527 22.990 31 Na 0.17630586831688 0.50422076171056 0.16834533376473 22.990 32 Na 0.67630586831688 0.99577923828944 0.83165466623527 22.990 *33 Na 0.68441870408024 0.25405065247038 0.82373489879737 22.990 34 Na 0.18441870408024 0.24594934752962 0.17626510120263 22.990 35 Na 0.81558129591976 0.24594934752962 0.32373489879737 22.990 36 Na 0.31558129591976 0.25405065247038 0.67626510120263 22.990 37 Na 0.31558129591976 0.74594934752962 0.17626510120263 22.990 38 Na 0.81558129591976 0.75405065247038 0.82373489879737 22.990 39 Na 0.18441870408024 0.75405065247038 0.67626510120263 22.990 40 Na 0.68441870408024 0.74594934752962 0.32373489879737 22.990 *41 In 0.63653766909921 0.12002499372869 0.58649018173486 114.818 42 In 0.13653766909921 0.37997500627131 0.41350981826514 114.818 43 In 0.86346233090079 0.37997500627131 0.08649018173486 114.818 44 In 0.36346233090079 0.12002499372869 0.91350981826514 114.818 45 In 0.36346233090079 0.87997500627131 0.41350981826514 114.818 46 In 0.86346233090079 0.62002499372869 0.58649018173486 114.818 47 In 0.13653766909921 0.62002499372869 0.91350981826514 114.818 48 In 0.63653766909921 0.87997500627131 0.08649018173486 114.818 *49 Te 0.77910180679092 0.01151091758268 0.66131939458925 127.600 50 Te 0.27910180679092 0.48848908241732 0.33868060541075 127.600 51 Te 0.72089819320908 0.48848908241732 0.16131939458925 127.600 52 Te 0.22089819320908 0.01151091758268 0.83868060541075 127.600 53 Te 0.22089819320908 0.98848908241732 0.33868060541075 127.600 54 Te 0.72089819320908 0.51151091758268 0.66131939458925 127.600 55 Te 0.27910180679092 0.51151091758268 0.83868060541075 127.600 56 Te 0.77910180679092 0.98848908241732 0.16131939458925 127.600 *57 Te 0.76058273213744 0.12671646283924 0.43442879483148 127.600 58 Te 0.26058273213744 0.37328353716076 0.56557120516852 127.600 59 Te 0.73941726786256 0.37328353716076 0.93442879483148 127.600 60 Te 0.23941726786256 0.12671646283924 0.06557120516852 127.600 61 Te 0.23941726786256 0.87328353716076 0.56557120516852 127.600 62 Te 0.73941726786256 0.62671646283924 0.43442879483148 127.600 63 Te 0.26058273213744 0.62671646283924 0.06557120516852 127.600 64 Te 0.76058273213744 0.87328353716076 0.93442879483148 127.600 *65 Te 0.76215779303409 0.23846737105367 0.65330356219437 127.600 66 Te 0.26215779303409 0.26153262894633 0.34669643780563 127.600 67 Te 0.73784220696591 0.26153262894633 0.15330356219437 127.600 68 Te 0.23784220696591 0.23846737105367 0.84669643780563 127.600 69 Te 0.23784220696591 0.76153262894633 0.34669643780563 127.600 70 Te 0.73784220696591 0.73846737105367 0.65330356219437 127.600 71 Te 0.26215779303409 0.73846737105367 0.84669643780563 127.600 72 Te 0.76215779303409 0.76153262894633 0.15330356219437 127.600 *73 Te 0.75050511960343 0.12572514554919 0.91549391355602 127.600 74 Te 0.25050511960343 0.37427485445081 0.08450608644398 127.600 75 Te 0.74949488039657 0.37427485445081 0.41549391355602 127.600 76 Te 0.24949488039657 0.12572514554919 0.58450608644398 127.600 77 Te 0.24949488039657 0.87427485445081 0.08450608644398 127.600 78 Te 0.74949488039657 0.62572514554919 0.91549391355602 127.600 79 Te 0.25050511960343 0.62572514554919 0.58450608644398 127.600 80 Te 0.75050511960343 0.87427485445081 0.41549391355602 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.205893849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 20.330378479999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.595100790000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 3 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 4 *5 Na 0.00000000000000 0.12584831515934 0.75000000000000 22.990 > 5 6 Na 0.50000000000000 0.37415168484067 0.25000000000000 22.990 > 6 7 Na 0.00000000000000 0.87415168484067 0.25000000000000 22.990 > 7 8 Na 0.50000000000000 0.62584831515933 0.75000000000000 22.990 > 8 *9 Na 0.81917828114020 0.38056020233235 0.58898557768274 22.990 > 9 10 Na 0.31917828114020 0.11943979766765 0.41101442231726 22.990 > 10 11 Na 0.68082171885980 0.11943979766765 0.08898557768274 22.990 > 11 12 Na 0.18082171885980 0.38056020233235 0.91101442231726 22.990 > 12 13 Na 0.18082171885980 0.61943979766765 0.41101442231726 22.990 > 13 14 Na 0.68082171885980 0.88056020233235 0.58898557768274 22.990 > 14 15 Na 0.31917828114020 0.88056020233235 0.91101442231726 22.990 > 15 16 Na 0.81917828114020 0.61943979766765 0.08898557768274 22.990 > 16 *17 Na 0.01948726271617 0.23756599149668 0.50705253603930 22.990 > 17 18 Na 0.51948726271617 0.26243400850332 0.49294746396070 22.990 > 18 19 Na 0.48051273728383 0.26243400850332 0.00705253603930 22.990 > 19 20 Na 0.98051273728383 0.23756599149668 0.99294746396070 22.990 > 20 21 Na 0.98051273728383 0.76243400850332 0.49294746396070 22.990 > 21 22 Na 0.48051273728383 0.73756599149668 0.50705253603930 22.990 > 22 23 Na 0.51948726271617 0.73756599149668 0.99294746396070 22.990 > 23 24 Na 0.01948726271617 0.76243400850332 0.00705253603930 22.990 > 24 *25 Na 0.67630586831688 0.00422076171056 0.33165466623527 22.990 > 25 26 Na 0.17630586831688 0.49577923828944 0.66834533376473 22.990 > 26 27 Na 0.82369413168312 0.49577923828944 0.83165466623527 22.990 > 27 28 Na 0.32369413168312 0.00422076171056 0.16834533376473 22.990 > 28 29 Na 0.32369413168312 0.99577923828944 0.66834533376473 22.990 > 29 30 Na 0.82369413168312 0.50422076171056 0.33165466623527 22.990 > 30 31 Na 0.17630586831688 0.50422076171056 0.16834533376473 22.990 > 31 32 Na 0.67630586831688 0.99577923828944 0.83165466623527 22.990 > 32 *33 Na 0.68441870408024 0.25405065247038 0.82373489879737 22.990 > 33 34 Na 0.18441870408024 0.24594934752962 0.17626510120263 22.990 > 34 35 Na 0.81558129591976 0.24594934752962 0.32373489879737 22.990 > 35 36 Na 0.31558129591976 0.25405065247038 0.67626510120263 22.990 > 36 37 Na 0.31558129591976 0.74594934752962 0.17626510120263 22.990 > 37 38 Na 0.81558129591976 0.75405065247038 0.82373489879737 22.990 > 38 39 Na 0.18441870408024 0.75405065247038 0.67626510120263 22.990 > 39 40 Na 0.68441870408024 0.74594934752962 0.32373489879737 22.990 > 40 *41 In 0.63653766909921 0.12002499372869 0.58649018173486 114.818 > 41 42 In 0.13653766909921 0.37997500627131 0.41350981826514 114.818 > 42 43 In 0.86346233090079 0.37997500627131 0.08649018173486 114.818 > 43 44 In 0.36346233090079 0.12002499372869 0.91350981826514 114.818 > 44 45 In 0.36346233090079 0.87997500627131 0.41350981826514 114.818 > 45 46 In 0.86346233090079 0.62002499372869 0.58649018173486 114.818 > 46 47 In 0.13653766909921 0.62002499372869 0.91350981826514 114.818 > 47 48 In 0.63653766909921 0.87997500627131 0.08649018173486 114.818 > 48 *49 Te 0.77910180679092 0.01151091758268 0.66131939458925 127.600 > 49 50 Te 0.27910180679092 0.48848908241732 0.33868060541075 127.600 > 50 51 Te 0.72089819320908 0.48848908241732 0.16131939458925 127.600 > 51 52 Te 0.22089819320908 0.01151091758268 0.83868060541075 127.600 > 52 53 Te 0.22089819320908 0.98848908241732 0.33868060541075 127.600 > 53 54 Te 0.72089819320908 0.51151091758268 0.66131939458925 127.600 > 54 55 Te 0.27910180679092 0.51151091758268 0.83868060541075 127.600 > 55 56 Te 0.77910180679092 0.98848908241732 0.16131939458925 127.600 > 56 *57 Te 0.76058273213744 0.12671646283924 0.43442879483148 127.600 > 57 58 Te 0.26058273213744 0.37328353716076 0.56557120516852 127.600 > 58 59 Te 0.73941726786256 0.37328353716076 0.93442879483148 127.600 > 59 60 Te 0.23941726786256 0.12671646283924 0.06557120516852 127.600 > 60 61 Te 0.23941726786256 0.87328353716076 0.56557120516852 127.600 > 61 62 Te 0.73941726786256 0.62671646283924 0.43442879483148 127.600 > 62 63 Te 0.26058273213744 0.62671646283924 0.06557120516852 127.600 > 63 64 Te 0.76058273213744 0.87328353716076 0.93442879483148 127.600 > 64 *65 Te 0.76215779303409 0.23846737105367 0.65330356219437 127.600 > 65 66 Te 0.26215779303409 0.26153262894633 0.34669643780563 127.600 > 66 67 Te 0.73784220696591 0.26153262894633 0.15330356219437 127.600 > 67 68 Te 0.23784220696591 0.23846737105367 0.84669643780563 127.600 > 68 69 Te 0.23784220696591 0.76153262894633 0.34669643780563 127.600 > 69 70 Te 0.73784220696591 0.73846737105367 0.65330356219437 127.600 > 70 71 Te 0.26215779303409 0.73846737105367 0.84669643780563 127.600 > 71 72 Te 0.76215779303409 0.76153262894633 0.15330356219437 127.600 > 72 *73 Te 0.75050511960343 0.12572514554919 0.91549391355602 127.600 > 73 74 Te 0.25050511960343 0.37427485445081 0.08450608644398 127.600 > 74 75 Te 0.74949488039657 0.37427485445081 0.41549391355602 127.600 > 75 76 Te 0.24949488039657 0.12572514554919 0.58450608644398 127.600 > 76 77 Te 0.24949488039657 0.87427485445081 0.08450608644398 127.600 > 77 78 Te 0.74949488039657 0.62572514554919 0.91549391355602 127.600 > 78 79 Te 0.25050511960343 0.62572514554919 0.58450608644398 127.600 > 79 80 Te 0.75050511960343 0.87427485445081 0.41549391355602 127.600 > 80 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.205893849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 20.330378479999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.595100790000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 3 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 4 *5 Na 0.00000000000000 0.12584831515934 0.75000000000000 22.990 > 5 6 Na 0.50000000000000 0.37415168484067 0.25000000000000 22.990 > 6 7 Na 0.00000000000000 0.87415168484067 0.25000000000000 22.990 > 7 8 Na 0.50000000000000 0.62584831515933 0.75000000000000 22.990 > 8 *9 Na 0.81917828114020 0.38056020233235 0.58898557768274 22.990 > 9 10 Na 0.31917828114020 0.11943979766765 0.41101442231726 22.990 > 10 11 Na 0.68082171885980 0.11943979766765 0.08898557768274 22.990 > 11 12 Na 0.18082171885980 0.38056020233235 0.91101442231726 22.990 > 12 13 Na 0.18082171885980 0.61943979766765 0.41101442231726 22.990 > 13 14 Na 0.68082171885980 0.88056020233235 0.58898557768274 22.990 > 14 15 Na 0.31917828114020 0.88056020233235 0.91101442231726 22.990 > 15 16 Na 0.81917828114020 0.61943979766765 0.08898557768274 22.990 > 16 *17 Na 0.01948726271617 0.23756599149668 0.50705253603930 22.990 > 17 18 Na 0.51948726271617 0.26243400850332 0.49294746396070 22.990 > 18 19 Na 0.48051273728383 0.26243400850332 0.00705253603930 22.990 > 19 20 Na 0.98051273728383 0.23756599149668 0.99294746396070 22.990 > 20 21 Na 0.98051273728383 0.76243400850332 0.49294746396070 22.990 > 21 22 Na 0.48051273728383 0.73756599149668 0.50705253603930 22.990 > 22 23 Na 0.51948726271617 0.73756599149668 0.99294746396070 22.990 > 23 24 Na 0.01948726271617 0.76243400850332 0.00705253603930 22.990 > 24 *25 Na 0.67630586831688 0.00422076171056 0.33165466623527 22.990 > 25 26 Na 0.17630586831688 0.49577923828944 0.66834533376473 22.990 > 26 27 Na 0.82369413168312 0.49577923828944 0.83165466623527 22.990 > 27 28 Na 0.32369413168312 0.00422076171056 0.16834533376473 22.990 > 28 29 Na 0.32369413168312 0.99577923828944 0.66834533376473 22.990 > 29 30 Na 0.82369413168312 0.50422076171056 0.33165466623527 22.990 > 30 31 Na 0.17630586831688 0.50422076171056 0.16834533376473 22.990 > 31 32 Na 0.67630586831688 0.99577923828944 0.83165466623527 22.990 > 32 *33 Na 0.68441870408024 0.25405065247038 0.82373489879737 22.990 > 33 34 Na 0.18441870408024 0.24594934752962 0.17626510120263 22.990 > 34 35 Na 0.81558129591976 0.24594934752962 0.32373489879737 22.990 > 35 36 Na 0.31558129591976 0.25405065247038 0.67626510120263 22.990 > 36 37 Na 0.31558129591976 0.74594934752962 0.17626510120263 22.990 > 37 38 Na 0.81558129591976 0.75405065247038 0.82373489879737 22.990 > 38 39 Na 0.18441870408024 0.75405065247038 0.67626510120263 22.990 > 39 40 Na 0.68441870408024 0.74594934752962 0.32373489879737 22.990 > 40 *41 In 0.63653766909921 0.12002499372869 0.58649018173486 114.818 > 41 42 In 0.13653766909921 0.37997500627131 0.41350981826514 114.818 > 42 43 In 0.86346233090079 0.37997500627131 0.08649018173486 114.818 > 43 44 In 0.36346233090079 0.12002499372869 0.91350981826514 114.818 > 44 45 In 0.36346233090079 0.87997500627131 0.41350981826514 114.818 > 45 46 In 0.86346233090079 0.62002499372869 0.58649018173486 114.818 > 46 47 In 0.13653766909921 0.62002499372869 0.91350981826514 114.818 > 47 48 In 0.63653766909921 0.87997500627131 0.08649018173486 114.818 > 48 *49 Te 0.77910180679092 0.01151091758268 0.66131939458925 127.600 > 49 50 Te 0.27910180679092 0.48848908241732 0.33868060541075 127.600 > 50 51 Te 0.72089819320908 0.48848908241732 0.16131939458925 127.600 > 51 52 Te 0.22089819320908 0.01151091758268 0.83868060541075 127.600 > 52 53 Te 0.22089819320908 0.98848908241732 0.33868060541075 127.600 > 53 54 Te 0.72089819320908 0.51151091758268 0.66131939458925 127.600 > 54 55 Te 0.27910180679092 0.51151091758268 0.83868060541075 127.600 > 55 56 Te 0.77910180679092 0.98848908241732 0.16131939458925 127.600 > 56 *57 Te 0.76058273213744 0.12671646283924 0.43442879483148 127.600 > 57 58 Te 0.26058273213744 0.37328353716076 0.56557120516852 127.600 > 58 59 Te 0.73941726786256 0.37328353716076 0.93442879483148 127.600 > 59 60 Te 0.23941726786256 0.12671646283924 0.06557120516852 127.600 > 60 61 Te 0.23941726786256 0.87328353716076 0.56557120516852 127.600 > 61 62 Te 0.73941726786256 0.62671646283924 0.43442879483148 127.600 > 62 63 Te 0.26058273213744 0.62671646283924 0.06557120516852 127.600 > 63 64 Te 0.76058273213744 0.87328353716076 0.93442879483148 127.600 > 64 *65 Te 0.76215779303409 0.23846737105367 0.65330356219437 127.600 > 65 66 Te 0.26215779303409 0.26153262894633 0.34669643780563 127.600 > 66 67 Te 0.73784220696591 0.26153262894633 0.15330356219437 127.600 > 67 68 Te 0.23784220696591 0.23846737105367 0.84669643780563 127.600 > 68 69 Te 0.23784220696591 0.76153262894633 0.34669643780563 127.600 > 69 70 Te 0.73784220696591 0.73846737105367 0.65330356219437 127.600 > 70 71 Te 0.26215779303409 0.73846737105367 0.84669643780563 127.600 > 71 72 Te 0.76215779303409 0.76153262894633 0.15330356219437 127.600 > 72 *73 Te 0.75050511960343 0.12572514554919 0.91549391355602 127.600 > 73 74 Te 0.25050511960343 0.37427485445081 0.08450608644398 127.600 > 74 75 Te 0.74949488039657 0.37427485445081 0.41549391355602 127.600 > 75 76 Te 0.24949488039657 0.12572514554919 0.58450608644398 127.600 > 76 77 Te 0.24949488039657 0.87427485445081 0.08450608644398 127.600 > 77 78 Te 0.74949488039657 0.62572514554919 0.91549391355602 127.600 > 78 79 Te 0.25050511960343 0.62572514554919 0.58450608644398 127.600 > 79 80 Te 0.75050511960343 0.87427485445081 0.41549391355602 127.600 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9694112 0.0000000 0.0000000 0.0000000 5.4272857 0.0000000 0.0000000 0.0000000 5.2467487 -------------------------- Born effective charges -------------------------- 1 Na 1.3238547 -0.1231244 0.0522416 0.2369372 1.4211798 -0.3631015 -0.1424533 -0.3132743 0.9529562 2 Na 1.3238547 0.1231244 -0.0522416 -0.2369372 1.4211798 -0.3631015 0.1424533 -0.3132743 0.9529562 3 Na 1.3238547 -0.1231244 -0.0522416 0.2369372 1.4211798 0.3631015 0.1424533 0.3132743 0.9529562 4 Na 1.3238547 0.1231244 0.0522416 -0.2369372 1.4211798 0.3631015 -0.1424533 0.3132743 0.9529562 5 Na 1.3253544 0.0000000 -0.1487772 0.0000000 0.7887346 0.0000000 0.2652744 0.0000000 1.5677905 6 Na 1.3253544 0.0000000 0.1487772 0.0000000 0.7887346 0.0000000 -0.2652744 0.0000000 1.5677905 7 Na 1.3253544 0.0000000 -0.1487772 0.0000000 0.7887346 0.0000000 0.2652744 0.0000000 1.5677905 8 Na 1.3253544 0.0000000 0.1487772 0.0000000 0.7887346 0.0000000 -0.2652744 0.0000000 1.5677905 9 Na 1.1058143 0.0407152 -0.1812560 -0.0453738 1.4612766 0.0744661 -0.0743501 0.0369653 0.8097206 10 Na 1.1058143 -0.0407152 0.1812560 0.0453738 1.4612766 0.0744661 0.0743501 0.0369653 0.8097206 11 Na 1.1058143 0.0407152 0.1812560 -0.0453738 1.4612766 -0.0744661 0.0743501 -0.0369653 0.8097206 12 Na 1.1058143 -0.0407152 -0.1812560 0.0453738 1.4612766 -0.0744661 -0.0743501 -0.0369653 0.8097206 13 Na 1.1058143 0.0407152 -0.1812560 -0.0453738 1.4612766 0.0744661 -0.0743501 0.0369653 0.8097206 14 Na 1.1058143 -0.0407152 0.1812560 0.0453738 1.4612766 0.0744661 0.0743501 0.0369653 0.8097206 15 Na 1.1058143 0.0407152 0.1812560 -0.0453738 1.4612766 -0.0744661 0.0743501 -0.0369653 0.8097206 16 Na 1.1058143 -0.0407152 -0.1812560 0.0453738 1.4612766 -0.0744661 -0.0743501 -0.0369653 0.8097206 17 Na 1.1672828 0.0027789 -0.0044802 0.2455912 1.2234742 -0.2868691 -0.1431646 -0.3037364 0.8675780 18 Na 1.1672828 -0.0027789 0.0044802 -0.2455912 1.2234742 -0.2868691 0.1431646 -0.3037364 0.8675780 19 Na 1.1672828 0.0027789 0.0044802 0.2455912 1.2234742 0.2868691 0.1431646 0.3037364 0.8675780 20 Na 1.1672828 -0.0027789 -0.0044802 -0.2455912 1.2234742 0.2868691 -0.1431646 0.3037364 0.8675780 21 Na 1.1672828 0.0027789 -0.0044802 0.2455912 1.2234742 -0.2868691 -0.1431646 -0.3037364 0.8675780 22 Na 1.1672828 -0.0027789 0.0044802 -0.2455912 1.2234742 -0.2868691 0.1431646 -0.3037364 0.8675780 23 Na 1.1672828 0.0027789 0.0044802 0.2455912 1.2234742 0.2868691 0.1431646 0.3037364 0.8675780 24 Na 1.1672828 -0.0027789 -0.0044802 -0.2455912 1.2234742 0.2868691 -0.1431646 0.3037364 0.8675780 25 Na 1.1357035 0.1301942 -0.0676598 0.0518451 1.0688835 0.2725699 -0.0507648 0.2310290 1.2881602 26 Na 1.1357035 -0.1301942 0.0676598 -0.0518451 1.0688835 0.2725699 0.0507648 0.2310290 1.2881602 27 Na 1.1357035 0.1301942 0.0676598 0.0518451 1.0688835 -0.2725699 0.0507648 -0.2310290 1.2881602 28 Na 1.1357035 -0.1301942 -0.0676598 -0.0518451 1.0688835 -0.2725699 -0.0507648 -0.2310290 1.2881602 29 Na 1.1357035 0.1301942 -0.0676598 0.0518451 1.0688835 0.2725699 -0.0507648 0.2310290 1.2881602 30 Na 1.1357035 -0.1301942 0.0676598 -0.0518451 1.0688835 0.2725699 0.0507648 0.2310290 1.2881602 31 Na 1.1357035 0.1301942 0.0676598 0.0518451 1.0688835 -0.2725699 0.0507648 -0.2310290 1.2881602 32 Na 1.1357035 -0.1301942 -0.0676598 -0.0518451 1.0688835 -0.2725699 -0.0507648 -0.2310290 1.2881602 33 Na 1.1168296 0.1699092 -0.0554770 0.0498165 0.9414312 0.2330921 -0.0584857 0.2527945 1.3677853 34 Na 1.1168296 -0.1699092 0.0554770 -0.0498165 0.9414312 0.2330921 0.0584857 0.2527945 1.3677853 35 Na 1.1168296 0.1699092 0.0554770 0.0498165 0.9414312 -0.2330921 0.0584857 -0.2527945 1.3677853 36 Na 1.1168296 -0.1699092 -0.0554770 -0.0498165 0.9414312 -0.2330921 -0.0584857 -0.2527945 1.3677853 37 Na 1.1168296 0.1699092 -0.0554770 0.0498165 0.9414312 0.2330921 -0.0584857 0.2527945 1.3677853 38 Na 1.1168296 -0.1699092 0.0554770 -0.0498165 0.9414312 0.2330921 0.0584857 0.2527945 1.3677853 39 Na 1.1168296 0.1699092 0.0554770 0.0498165 0.9414312 -0.2330921 0.0584857 -0.2527945 1.3677853 40 Na 1.1168296 -0.1699092 -0.0554770 -0.0498165 0.9414312 -0.2330921 -0.0584857 -0.2527945 1.3677853 41 In 2.4585009 0.0069207 -0.0153570 -0.0617592 1.9677469 -0.0776283 0.0187503 -0.1384441 1.8367402 42 In 2.4585009 -0.0069207 0.0153570 0.0617592 1.9677469 -0.0776283 -0.0187503 -0.1384441 1.8367402 43 In 2.4585009 0.0069207 0.0153570 -0.0617592 1.9677469 0.0776283 -0.0187503 0.1384441 1.8367402 44 In 2.4585009 -0.0069207 -0.0153570 0.0617592 1.9677469 0.0776283 0.0187503 0.1384441 1.8367402 45 In 2.4585009 0.0069207 -0.0153570 -0.0617592 1.9677469 -0.0776283 0.0187503 -0.1384441 1.8367402 46 In 2.4585009 -0.0069207 0.0153570 0.0617592 1.9677469 -0.0776283 -0.0187503 -0.1384441 1.8367402 47 In 2.4585009 0.0069207 0.0153570 -0.0617592 1.9677469 0.0776283 -0.0187503 0.1384441 1.8367402 48 In 2.4585009 -0.0069207 -0.0153570 0.0617592 1.9677469 0.0776283 0.0187503 0.1384441 1.8367402 49 Te -1.8654984 0.1425013 -0.0645806 0.0880024 -2.1229007 0.2519207 -0.0292221 0.3024373 -1.7736832 50 Te -1.8654984 -0.1425013 0.0645806 -0.0880024 -2.1229007 0.2519207 0.0292221 0.3024373 -1.7736832 51 Te -1.8654984 0.1425013 0.0645806 0.0880024 -2.1229007 -0.2519207 0.0292221 -0.3024373 -1.7736832 52 Te -1.8654984 -0.1425013 -0.0645806 -0.0880024 -2.1229007 -0.2519207 -0.0292221 -0.3024373 -1.7736832 53 Te -1.8654984 0.1425013 -0.0645806 0.0880024 -2.1229007 0.2519207 -0.0292221 0.3024373 -1.7736832 54 Te -1.8654984 -0.1425013 0.0645806 -0.0880024 -2.1229007 0.2519207 0.0292221 0.3024373 -1.7736832 55 Te -1.8654984 0.1425013 0.0645806 0.0880024 -2.1229007 -0.2519207 0.0292221 -0.3024373 -1.7736832 56 Te -1.8654984 -0.1425013 -0.0645806 -0.0880024 -2.1229007 -0.2519207 -0.0292221 -0.3024373 -1.7736832 57 Te -1.9595370 -0.0774251 0.2489196 0.0193881 -1.8471150 -0.0500233 0.1569076 0.0646400 -2.2773435 58 Te -1.9595370 0.0774251 -0.2489196 -0.0193881 -1.8471150 -0.0500233 -0.1569076 0.0646400 -2.2773435 59 Te -1.9595370 -0.0774251 -0.2489196 0.0193881 -1.8471150 0.0500233 -0.1569076 -0.0646400 -2.2773435 60 Te -1.9595370 0.0774251 0.2489196 -0.0193881 -1.8471150 0.0500233 0.1569076 -0.0646400 -2.2773435 61 Te -1.9595370 -0.0774251 0.2489196 0.0193881 -1.8471150 -0.0500233 0.1569076 0.0646400 -2.2773435 62 Te -1.9595370 0.0774251 -0.2489196 -0.0193881 -1.8471150 -0.0500233 -0.1569076 0.0646400 -2.2773435 63 Te -1.9595370 -0.0774251 -0.2489196 0.0193881 -1.8471150 0.0500233 -0.1569076 -0.0646400 -2.2773435 64 Te -1.9595370 0.0774251 0.2489196 -0.0193881 -1.8471150 0.0500233 0.1569076 -0.0646400 -2.2773435 65 Te -1.9878369 -0.2586782 -0.0617982 -0.1311758 -2.2152883 -0.1855885 -0.1034202 -0.1963386 -1.9243175 66 Te -1.9878369 0.2586782 0.0617982 0.1311758 -2.2152883 -0.1855885 0.1034202 -0.1963386 -1.9243175 67 Te -1.9878369 -0.2586782 0.0617982 -0.1311758 -2.2152883 0.1855885 0.1034202 0.1963386 -1.9243175 68 Te -1.9878369 0.2586782 -0.0617982 0.1311758 -2.2152883 0.1855885 -0.1034202 0.1963386 -1.9243175 69 Te -1.9878369 -0.2586782 -0.0617982 -0.1311758 -2.2152883 -0.1855885 -0.1034202 -0.1963386 -1.9243175 70 Te -1.9878369 0.2586782 0.0617982 0.1311758 -2.2152883 -0.1855885 0.1034202 -0.1963386 -1.9243175 71 Te -1.9878369 -0.2586782 0.0617982 -0.1311758 -2.2152883 0.1855885 0.1034202 0.1963386 -1.9243175 72 Te -1.9878369 0.2586782 -0.0617982 0.1311758 -2.2152883 0.1855885 -0.1034202 0.1963386 -1.9243175 73 Te -2.4958635 -0.0577854 -0.0192732 0.0203584 -1.5824657 -0.0726392 0.0143724 -0.1148355 -1.4550134 74 Te -2.4958635 0.0577854 0.0192732 -0.0203584 -1.5824657 -0.0726392 -0.0143724 -0.1148355 -1.4550134 75 Te -2.4958635 -0.0577854 0.0192732 0.0203584 -1.5824657 0.0726392 -0.0143724 0.1148355 -1.4550134 76 Te -2.4958635 0.0577854 -0.0192732 -0.0203584 -1.5824657 0.0726392 0.0143724 0.1148355 -1.4550134 77 Te -2.4958635 -0.0577854 -0.0192732 0.0203584 -1.5824657 -0.0726392 0.0143724 -0.1148355 -1.4550134 78 Te -2.4958635 0.0577854 0.0192732 -0.0203584 -1.5824657 -0.0726392 -0.0143724 -0.1148355 -1.4550134 79 Te -2.4958635 -0.0577854 0.0192732 0.0203584 -1.5824657 0.0726392 -0.0143724 0.1148355 -1.4550134 80 Te -2.4958635 0.0577854 -0.0192732 -0.0203584 -1.5824657 0.0726392 0.0143724 0.1148355 -1.4550134 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 28680/28680 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3730 Number of blocks in projector: 3730 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: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 804 / 804 (1) 288 eigenvectors found. (1) Complementary block size: 38 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 286 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 442 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 442 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 442 Use standard eigh solver. Tree of FC basis block matrices: - (3730, 3635), data: False |-- (442, 431), data: True |-- (442, 431), data: True |-- (442, 431), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 14), data: (500, 34) @ (34, 14) |-- (250, 236), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 14), data: (800, 34) @ (34, 14) |-- (300, 286), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (804, 782), data: False |-- (804, 16), data: (804, 38) @ (38, 16) |-- (304, 288), data: True |-- (500, 478), data: False |-- (500, 18), data: (500, 40) @ (40, 18) |-- (250, 232), data: True |-- (250, 228), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1200 - Time: 0.708 Solver_block: 200 / 1200 - Time: 0.597 Solver_block: 300 / 1200 - Time: 0.601 Solver_block: 400 / 1200 - Time: 0.596 Solver_block: 500 / 1200 - Time: 0.591 Solver_block: 600 / 1200 - Time: 0.601 Solver_block: 700 / 1200 - Time: 0.596 Solver_block: 800 / 1200 - Time: 0.605 Solver_block: 900 / 1200 - Time: 0.600 Solver_block: 1000 / 1200 - Time: 0.597 Solver_block: 1100 / 1200 - Time: 0.597 Solver_block: 1200 / 1200 - Time: 0.604 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.474 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 28680/28680 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3730 Number of blocks in projector: 3730 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: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 804 / 804 (1) 288 eigenvectors found. (1) Complementary block size: 38 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 286 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 442 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 442 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 442 Use standard eigh solver. Tree of FC basis block matrices: - (3730, 3635), data: False |-- (442, 431), data: True |-- (442, 431), data: True |-- (442, 431), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 14), data: (500, 34) @ (34, 14) |-- (250, 236), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 14), data: (800, 34) @ (34, 14) |-- (300, 286), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (804, 782), data: False |-- (804, 16), data: (804, 38) @ (38, 16) |-- (304, 288), data: True |-- (500, 478), data: False |-- (500, 18), data: (500, 40) @ (40, 18) |-- (250, 232), data: True |-- (250, 228), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 07:27:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:27:05]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.205893849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 20.330378479999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.595100790000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 5 Na 0.00000000000000 0.12584831515934 0.75000000000000 22.990 6 Na 0.50000000000000 0.37415168484067 0.25000000000000 22.990 7 Na 0.00000000000000 0.87415168484067 0.25000000000000 22.990 8 Na 0.50000000000000 0.62584831515933 0.75000000000000 22.990 9 Na 0.81917828114020 0.38056020233235 0.58898557768274 22.990 10 Na 0.31917828114020 0.11943979766765 0.41101442231726 22.990 11 Na 0.68082171885980 0.11943979766765 0.08898557768274 22.990 12 Na 0.18082171885980 0.38056020233235 0.91101442231726 22.990 13 Na 0.18082171885980 0.61943979766765 0.41101442231726 22.990 14 Na 0.68082171885980 0.88056020233235 0.58898557768274 22.990 15 Na 0.31917828114020 0.88056020233235 0.91101442231726 22.990 16 Na 0.81917828114020 0.61943979766765 0.08898557768274 22.990 17 Na 0.01948726271617 0.23756599149668 0.50705253603930 22.990 18 Na 0.51948726271617 0.26243400850332 0.49294746396070 22.990 19 Na 0.48051273728383 0.26243400850332 0.00705253603930 22.990 20 Na 0.98051273728383 0.23756599149668 0.99294746396070 22.990 21 Na 0.98051273728383 0.76243400850332 0.49294746396070 22.990 22 Na 0.48051273728383 0.73756599149668 0.50705253603930 22.990 23 Na 0.51948726271617 0.73756599149668 0.99294746396070 22.990 24 Na 0.01948726271617 0.76243400850332 0.00705253603930 22.990 25 Na 0.67630586831688 0.00422076171056 0.33165466623527 22.990 26 Na 0.17630586831688 0.49577923828944 0.66834533376473 22.990 27 Na 0.82369413168312 0.49577923828944 0.83165466623527 22.990 28 Na 0.32369413168312 0.00422076171056 0.16834533376473 22.990 29 Na 0.32369413168312 0.99577923828944 0.66834533376473 22.990 30 Na 0.82369413168312 0.50422076171056 0.33165466623527 22.990 31 Na 0.17630586831688 0.50422076171056 0.16834533376473 22.990 32 Na 0.67630586831688 0.99577923828944 0.83165466623527 22.990 33 Na 0.68441870408024 0.25405065247038 0.82373489879737 22.990 34 Na 0.18441870408024 0.24594934752962 0.17626510120263 22.990 35 Na 0.81558129591976 0.24594934752962 0.32373489879737 22.990 36 Na 0.31558129591976 0.25405065247038 0.67626510120263 22.990 37 Na 0.31558129591976 0.74594934752962 0.17626510120263 22.990 38 Na 0.81558129591976 0.75405065247038 0.82373489879737 22.990 39 Na 0.18441870408024 0.75405065247038 0.67626510120263 22.990 40 Na 0.68441870408024 0.74594934752962 0.32373489879737 22.990 41 In 0.63653766909921 0.12002499372869 0.58649018173486 114.818 42 In 0.13653766909921 0.37997500627131 0.41350981826514 114.818 43 In 0.86346233090079 0.37997500627131 0.08649018173486 114.818 44 In 0.36346233090079 0.12002499372869 0.91350981826514 114.818 45 In 0.36346233090079 0.87997500627131 0.41350981826514 114.818 46 In 0.86346233090079 0.62002499372869 0.58649018173486 114.818 47 In 0.13653766909921 0.62002499372869 0.91350981826514 114.818 48 In 0.63653766909921 0.87997500627131 0.08649018173486 114.818 49 Te 0.77910180679092 0.01151091758268 0.66131939458925 127.600 50 Te 0.27910180679092 0.48848908241732 0.33868060541075 127.600 51 Te 0.72089819320908 0.48848908241732 0.16131939458925 127.600 52 Te 0.22089819320908 0.01151091758268 0.83868060541075 127.600 53 Te 0.22089819320908 0.98848908241732 0.33868060541075 127.600 54 Te 0.72089819320908 0.51151091758268 0.66131939458925 127.600 55 Te 0.27910180679092 0.51151091758268 0.83868060541075 127.600 56 Te 0.77910180679092 0.98848908241732 0.16131939458925 127.600 57 Te 0.76058273213744 0.12671646283924 0.43442879483148 127.600 58 Te 0.26058273213744 0.37328353716076 0.56557120516852 127.600 59 Te 0.73941726786256 0.37328353716076 0.93442879483148 127.600 60 Te 0.23941726786256 0.12671646283924 0.06557120516852 127.600 61 Te 0.23941726786256 0.87328353716076 0.56557120516852 127.600 62 Te 0.73941726786256 0.62671646283924 0.43442879483148 127.600 63 Te 0.26058273213744 0.62671646283924 0.06557120516852 127.600 64 Te 0.76058273213744 0.87328353716076 0.93442879483148 127.600 65 Te 0.76215779303409 0.23846737105367 0.65330356219437 127.600 66 Te 0.26215779303409 0.26153262894633 0.34669643780563 127.600 67 Te 0.73784220696591 0.26153262894633 0.15330356219437 127.600 68 Te 0.23784220696591 0.23846737105367 0.84669643780563 127.600 69 Te 0.23784220696591 0.76153262894633 0.34669643780563 127.600 70 Te 0.73784220696591 0.73846737105367 0.65330356219437 127.600 71 Te 0.26215779303409 0.73846737105367 0.84669643780563 127.600 72 Te 0.76215779303409 0.76153262894633 0.15330356219437 127.600 73 Te 0.75050511960343 0.12572514554919 0.91549391355602 127.600 74 Te 0.25050511960343 0.37427485445081 0.08450608644398 127.600 75 Te 0.74949488039657 0.37427485445081 0.41549391355602 127.600 76 Te 0.24949488039657 0.12572514554919 0.58450608644398 127.600 77 Te 0.24949488039657 0.87427485445081 0.08450608644398 127.600 78 Te 0.74949488039657 0.62572514554919 0.91549391355602 127.600 79 Te 0.25050511960343 0.62572514554919 0.58450608644398 127.600 80 Te 0.75050511960343 0.87427485445081 0.41549391355602 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.205893849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 20.330378479999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.595100790000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 3 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 4 5 Na 0.00000000000000 0.12584831515934 0.75000000000000 22.990 > 5 6 Na 0.50000000000000 0.37415168484067 0.25000000000000 22.990 > 6 7 Na 0.00000000000000 0.87415168484067 0.25000000000000 22.990 > 7 8 Na 0.50000000000000 0.62584831515933 0.75000000000000 22.990 > 8 9 Na 0.81917828114020 0.38056020233235 0.58898557768274 22.990 > 9 10 Na 0.31917828114020 0.11943979766765 0.41101442231726 22.990 > 10 11 Na 0.68082171885980 0.11943979766765 0.08898557768274 22.990 > 11 12 Na 0.18082171885980 0.38056020233235 0.91101442231726 22.990 > 12 13 Na 0.18082171885980 0.61943979766765 0.41101442231726 22.990 > 13 14 Na 0.68082171885980 0.88056020233235 0.58898557768274 22.990 > 14 15 Na 0.31917828114020 0.88056020233235 0.91101442231726 22.990 > 15 16 Na 0.81917828114020 0.61943979766765 0.08898557768274 22.990 > 16 17 Na 0.01948726271617 0.23756599149668 0.50705253603930 22.990 > 17 18 Na 0.51948726271617 0.26243400850332 0.49294746396070 22.990 > 18 19 Na 0.48051273728383 0.26243400850332 0.00705253603930 22.990 > 19 20 Na 0.98051273728383 0.23756599149668 0.99294746396070 22.990 > 20 21 Na 0.98051273728383 0.76243400850332 0.49294746396070 22.990 > 21 22 Na 0.48051273728383 0.73756599149668 0.50705253603930 22.990 > 22 23 Na 0.51948726271617 0.73756599149668 0.99294746396070 22.990 > 23 24 Na 0.01948726271617 0.76243400850332 0.00705253603930 22.990 > 24 25 Na 0.67630586831688 0.00422076171056 0.33165466623527 22.990 > 25 26 Na 0.17630586831688 0.49577923828944 0.66834533376473 22.990 > 26 27 Na 0.82369413168312 0.49577923828944 0.83165466623527 22.990 > 27 28 Na 0.32369413168312 0.00422076171056 0.16834533376473 22.990 > 28 29 Na 0.32369413168312 0.99577923828944 0.66834533376473 22.990 > 29 30 Na 0.82369413168312 0.50422076171056 0.33165466623527 22.990 > 30 31 Na 0.17630586831688 0.50422076171056 0.16834533376473 22.990 > 31 32 Na 0.67630586831688 0.99577923828944 0.83165466623527 22.990 > 32 33 Na 0.68441870408024 0.25405065247038 0.82373489879737 22.990 > 33 34 Na 0.18441870408024 0.24594934752962 0.17626510120263 22.990 > 34 35 Na 0.81558129591976 0.24594934752962 0.32373489879737 22.990 > 35 36 Na 0.31558129591976 0.25405065247038 0.67626510120263 22.990 > 36 37 Na 0.31558129591976 0.74594934752962 0.17626510120263 22.990 > 37 38 Na 0.81558129591976 0.75405065247038 0.82373489879737 22.990 > 38 39 Na 0.18441870408024 0.75405065247038 0.67626510120263 22.990 > 39 40 Na 0.68441870408024 0.74594934752962 0.32373489879737 22.990 > 40 41 In 0.63653766909921 0.12002499372869 0.58649018173486 114.818 > 41 42 In 0.13653766909921 0.37997500627131 0.41350981826514 114.818 > 42 43 In 0.86346233090079 0.37997500627131 0.08649018173486 114.818 > 43 44 In 0.36346233090079 0.12002499372869 0.91350981826514 114.818 > 44 45 In 0.36346233090079 0.87997500627131 0.41350981826514 114.818 > 45 46 In 0.86346233090079 0.62002499372869 0.58649018173486 114.818 > 46 47 In 0.13653766909921 0.62002499372869 0.91350981826514 114.818 > 47 48 In 0.63653766909921 0.87997500627131 0.08649018173486 114.818 > 48 49 Te 0.77910180679092 0.01151091758268 0.66131939458925 127.600 > 49 50 Te 0.27910180679092 0.48848908241732 0.33868060541075 127.600 > 50 51 Te 0.72089819320908 0.48848908241732 0.16131939458925 127.600 > 51 52 Te 0.22089819320908 0.01151091758268 0.83868060541075 127.600 > 52 53 Te 0.22089819320908 0.98848908241732 0.33868060541075 127.600 > 53 54 Te 0.72089819320908 0.51151091758268 0.66131939458925 127.600 > 54 55 Te 0.27910180679092 0.51151091758268 0.83868060541075 127.600 > 55 56 Te 0.77910180679092 0.98848908241732 0.16131939458925 127.600 > 56 57 Te 0.76058273213744 0.12671646283924 0.43442879483148 127.600 > 57 58 Te 0.26058273213744 0.37328353716076 0.56557120516852 127.600 > 58 59 Te 0.73941726786256 0.37328353716076 0.93442879483148 127.600 > 59 60 Te 0.23941726786256 0.12671646283924 0.06557120516852 127.600 > 60 61 Te 0.23941726786256 0.87328353716076 0.56557120516852 127.600 > 61 62 Te 0.73941726786256 0.62671646283924 0.43442879483148 127.600 > 62 63 Te 0.26058273213744 0.62671646283924 0.06557120516852 127.600 > 63 64 Te 0.76058273213744 0.87328353716076 0.93442879483148 127.600 > 64 65 Te 0.76215779303409 0.23846737105367 0.65330356219437 127.600 > 65 66 Te 0.26215779303409 0.26153262894633 0.34669643780563 127.600 > 66 67 Te 0.73784220696591 0.26153262894633 0.15330356219437 127.600 > 67 68 Te 0.23784220696591 0.23846737105367 0.84669643780563 127.600 > 68 69 Te 0.23784220696591 0.76153262894633 0.34669643780563 127.600 > 69 70 Te 0.73784220696591 0.73846737105367 0.65330356219437 127.600 > 70 71 Te 0.26215779303409 0.73846737105367 0.84669643780563 127.600 > 71 72 Te 0.76215779303409 0.76153262894633 0.15330356219437 127.600 > 72 73 Te 0.75050511960343 0.12572514554919 0.91549391355602 127.600 > 73 74 Te 0.25050511960343 0.37427485445081 0.08450608644398 127.600 > 74 75 Te 0.74949488039657 0.37427485445081 0.41549391355602 127.600 > 75 76 Te 0.24949488039657 0.12572514554919 0.58450608644398 127.600 > 76 77 Te 0.24949488039657 0.87427485445081 0.08450608644398 127.600 > 77 78 Te 0.74949488039657 0.62572514554919 0.91549391355602 127.600 > 78 79 Te 0.25050511960343 0.62572514554919 0.58450608644398 127.600 > 79 80 Te 0.75050511960343 0.87427485445081 0.41549391355602 127.600 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9694112 0.0000000 0.0000000 0.0000000 5.4272857 0.0000000 0.0000000 0.0000000 5.2467487 -------------------------- Born effective charges -------------------------- 1 Na 1.3238547 -0.1231244 0.0522416 0.2369372 1.4211798 -0.3631015 -0.1424533 -0.3132743 0.9529562 2 Na 1.3238547 0.1231244 -0.0522416 -0.2369372 1.4211798 -0.3631015 0.1424533 -0.3132743 0.9529562 3 Na 1.3238547 -0.1231244 -0.0522416 0.2369372 1.4211798 0.3631015 0.1424533 0.3132743 0.9529562 4 Na 1.3238547 0.1231244 0.0522416 -0.2369372 1.4211798 0.3631015 -0.1424533 0.3132743 0.9529562 5 Na 1.3253544 0.0000000 -0.1487772 0.0000000 0.7887346 0.0000000 0.2652744 0.0000000 1.5677905 6 Na 1.3253544 0.0000000 0.1487772 0.0000000 0.7887346 0.0000000 -0.2652744 0.0000000 1.5677905 7 Na 1.3253544 0.0000000 -0.1487772 0.0000000 0.7887346 0.0000000 0.2652744 0.0000000 1.5677905 8 Na 1.3253544 0.0000000 0.1487772 0.0000000 0.7887346 0.0000000 -0.2652744 0.0000000 1.5677905 9 Na 1.1058143 0.0407152 -0.1812560 -0.0453738 1.4612766 0.0744661 -0.0743501 0.0369653 0.8097206 10 Na 1.1058143 -0.0407152 0.1812560 0.0453738 1.4612766 0.0744661 0.0743501 0.0369653 0.8097206 11 Na 1.1058143 0.0407152 0.1812560 -0.0453738 1.4612766 -0.0744661 0.0743501 -0.0369653 0.8097206 12 Na 1.1058143 -0.0407152 -0.1812560 0.0453738 1.4612766 -0.0744661 -0.0743501 -0.0369653 0.8097206 13 Na 1.1058143 0.0407152 -0.1812560 -0.0453738 1.4612766 0.0744661 -0.0743501 0.0369653 0.8097206 14 Na 1.1058143 -0.0407152 0.1812560 0.0453738 1.4612766 0.0744661 0.0743501 0.0369653 0.8097206 15 Na 1.1058143 0.0407152 0.1812560 -0.0453738 1.4612766 -0.0744661 0.0743501 -0.0369653 0.8097206 16 Na 1.1058143 -0.0407152 -0.1812560 0.0453738 1.4612766 -0.0744661 -0.0743501 -0.0369653 0.8097206 17 Na 1.1672828 0.0027789 -0.0044802 0.2455912 1.2234742 -0.2868691 -0.1431646 -0.3037364 0.8675780 18 Na 1.1672828 -0.0027789 0.0044802 -0.2455912 1.2234742 -0.2868691 0.1431646 -0.3037364 0.8675780 19 Na 1.1672828 0.0027789 0.0044802 0.2455912 1.2234742 0.2868691 0.1431646 0.3037364 0.8675780 20 Na 1.1672828 -0.0027789 -0.0044802 -0.2455912 1.2234742 0.2868691 -0.1431646 0.3037364 0.8675780 21 Na 1.1672828 0.0027789 -0.0044802 0.2455912 1.2234742 -0.2868691 -0.1431646 -0.3037364 0.8675780 22 Na 1.1672828 -0.0027789 0.0044802 -0.2455912 1.2234742 -0.2868691 0.1431646 -0.3037364 0.8675780 23 Na 1.1672828 0.0027789 0.0044802 0.2455912 1.2234742 0.2868691 0.1431646 0.3037364 0.8675780 24 Na 1.1672828 -0.0027789 -0.0044802 -0.2455912 1.2234742 0.2868691 -0.1431646 0.3037364 0.8675780 25 Na 1.1357035 0.1301942 -0.0676598 0.0518451 1.0688835 0.2725699 -0.0507648 0.2310290 1.2881602 26 Na 1.1357035 -0.1301942 0.0676598 -0.0518451 1.0688835 0.2725699 0.0507648 0.2310290 1.2881602 27 Na 1.1357035 0.1301942 0.0676598 0.0518451 1.0688835 -0.2725699 0.0507648 -0.2310290 1.2881602 28 Na 1.1357035 -0.1301942 -0.0676598 -0.0518451 1.0688835 -0.2725699 -0.0507648 -0.2310290 1.2881602 29 Na 1.1357035 0.1301942 -0.0676598 0.0518451 1.0688835 0.2725699 -0.0507648 0.2310290 1.2881602 30 Na 1.1357035 -0.1301942 0.0676598 -0.0518451 1.0688835 0.2725699 0.0507648 0.2310290 1.2881602 31 Na 1.1357035 0.1301942 0.0676598 0.0518451 1.0688835 -0.2725699 0.0507648 -0.2310290 1.2881602 32 Na 1.1357035 -0.1301942 -0.0676598 -0.0518451 1.0688835 -0.2725699 -0.0507648 -0.2310290 1.2881602 33 Na 1.1168296 0.1699092 -0.0554770 0.0498165 0.9414312 0.2330921 -0.0584857 0.2527945 1.3677853 34 Na 1.1168296 -0.1699092 0.0554770 -0.0498165 0.9414312 0.2330921 0.0584857 0.2527945 1.3677853 35 Na 1.1168296 0.1699092 0.0554770 0.0498165 0.9414312 -0.2330921 0.0584857 -0.2527945 1.3677853 36 Na 1.1168296 -0.1699092 -0.0554770 -0.0498165 0.9414312 -0.2330921 -0.0584857 -0.2527945 1.3677853 37 Na 1.1168296 0.1699092 -0.0554770 0.0498165 0.9414312 0.2330921 -0.0584857 0.2527945 1.3677853 38 Na 1.1168296 -0.1699092 0.0554770 -0.0498165 0.9414312 0.2330921 0.0584857 0.2527945 1.3677853 39 Na 1.1168296 0.1699092 0.0554770 0.0498165 0.9414312 -0.2330921 0.0584857 -0.2527945 1.3677853 40 Na 1.1168296 -0.1699092 -0.0554770 -0.0498165 0.9414312 -0.2330921 -0.0584857 -0.2527945 1.3677853 41 In 2.4585009 0.0069207 -0.0153570 -0.0617592 1.9677469 -0.0776283 0.0187503 -0.1384441 1.8367402 42 In 2.4585009 -0.0069207 0.0153570 0.0617592 1.9677469 -0.0776283 -0.0187503 -0.1384441 1.8367402 43 In 2.4585009 0.0069207 0.0153570 -0.0617592 1.9677469 0.0776283 -0.0187503 0.1384441 1.8367402 44 In 2.4585009 -0.0069207 -0.0153570 0.0617592 1.9677469 0.0776283 0.0187503 0.1384441 1.8367402 45 In 2.4585009 0.0069207 -0.0153570 -0.0617592 1.9677469 -0.0776283 0.0187503 -0.1384441 1.8367402 46 In 2.4585009 -0.0069207 0.0153570 0.0617592 1.9677469 -0.0776283 -0.0187503 -0.1384441 1.8367402 47 In 2.4585009 0.0069207 0.0153570 -0.0617592 1.9677469 0.0776283 -0.0187503 0.1384441 1.8367402 48 In 2.4585009 -0.0069207 -0.0153570 0.0617592 1.9677469 0.0776283 0.0187503 0.1384441 1.8367402 49 Te -1.8654984 0.1425013 -0.0645806 0.0880024 -2.1229007 0.2519207 -0.0292221 0.3024373 -1.7736832 50 Te -1.8654984 -0.1425013 0.0645806 -0.0880024 -2.1229007 0.2519207 0.0292221 0.3024373 -1.7736832 51 Te -1.8654984 0.1425013 0.0645806 0.0880024 -2.1229007 -0.2519207 0.0292221 -0.3024373 -1.7736832 52 Te -1.8654984 -0.1425013 -0.0645806 -0.0880024 -2.1229007 -0.2519207 -0.0292221 -0.3024373 -1.7736832 53 Te -1.8654984 0.1425013 -0.0645806 0.0880024 -2.1229007 0.2519207 -0.0292221 0.3024373 -1.7736832 54 Te -1.8654984 -0.1425013 0.0645806 -0.0880024 -2.1229007 0.2519207 0.0292221 0.3024373 -1.7736832 55 Te -1.8654984 0.1425013 0.0645806 0.0880024 -2.1229007 -0.2519207 0.0292221 -0.3024373 -1.7736832 56 Te -1.8654984 -0.1425013 -0.0645806 -0.0880024 -2.1229007 -0.2519207 -0.0292221 -0.3024373 -1.7736832 57 Te -1.9595370 -0.0774251 0.2489196 0.0193881 -1.8471150 -0.0500233 0.1569076 0.0646400 -2.2773435 58 Te -1.9595370 0.0774251 -0.2489196 -0.0193881 -1.8471150 -0.0500233 -0.1569076 0.0646400 -2.2773435 59 Te -1.9595370 -0.0774251 -0.2489196 0.0193881 -1.8471150 0.0500233 -0.1569076 -0.0646400 -2.2773435 60 Te -1.9595370 0.0774251 0.2489196 -0.0193881 -1.8471150 0.0500233 0.1569076 -0.0646400 -2.2773435 61 Te -1.9595370 -0.0774251 0.2489196 0.0193881 -1.8471150 -0.0500233 0.1569076 0.0646400 -2.2773435 62 Te -1.9595370 0.0774251 -0.2489196 -0.0193881 -1.8471150 -0.0500233 -0.1569076 0.0646400 -2.2773435 63 Te -1.9595370 -0.0774251 -0.2489196 0.0193881 -1.8471150 0.0500233 -0.1569076 -0.0646400 -2.2773435 64 Te -1.9595370 0.0774251 0.2489196 -0.0193881 -1.8471150 0.0500233 0.1569076 -0.0646400 -2.2773435 65 Te -1.9878369 -0.2586782 -0.0617982 -0.1311758 -2.2152883 -0.1855885 -0.1034202 -0.1963386 -1.9243175 66 Te -1.9878369 0.2586782 0.0617982 0.1311758 -2.2152883 -0.1855885 0.1034202 -0.1963386 -1.9243175 67 Te -1.9878369 -0.2586782 0.0617982 -0.1311758 -2.2152883 0.1855885 0.1034202 0.1963386 -1.9243175 68 Te -1.9878369 0.2586782 -0.0617982 0.1311758 -2.2152883 0.1855885 -0.1034202 0.1963386 -1.9243175 69 Te -1.9878369 -0.2586782 -0.0617982 -0.1311758 -2.2152883 -0.1855885 -0.1034202 -0.1963386 -1.9243175 70 Te -1.9878369 0.2586782 0.0617982 0.1311758 -2.2152883 -0.1855885 0.1034202 -0.1963386 -1.9243175 71 Te -1.9878369 -0.2586782 0.0617982 -0.1311758 -2.2152883 0.1855885 0.1034202 0.1963386 -1.9243175 72 Te -1.9878369 0.2586782 -0.0617982 0.1311758 -2.2152883 0.1855885 -0.1034202 0.1963386 -1.9243175 73 Te -2.4958635 -0.0577854 -0.0192732 0.0203584 -1.5824657 -0.0726392 0.0143724 -0.1148355 -1.4550134 74 Te -2.4958635 0.0577854 0.0192732 -0.0203584 -1.5824657 -0.0726392 -0.0143724 -0.1148355 -1.4550134 75 Te -2.4958635 -0.0577854 0.0192732 0.0203584 -1.5824657 0.0726392 -0.0143724 0.1148355 -1.4550134 76 Te -2.4958635 0.0577854 -0.0192732 -0.0203584 -1.5824657 0.0726392 0.0143724 0.1148355 -1.4550134 77 Te -2.4958635 -0.0577854 -0.0192732 0.0203584 -1.5824657 -0.0726392 0.0143724 -0.1148355 -1.4550134 78 Te -2.4958635 0.0577854 0.0192732 -0.0203584 -1.5824657 -0.0726392 -0.0143724 -0.1148355 -1.4550134 79 Te -2.4958635 -0.0577854 0.0192732 0.0203584 -1.5824657 0.0726392 -0.0143724 0.1148355 -1.4550134 80 Te -2.4958635 0.0577854 -0.0192732 -0.0203584 -1.5824657 0.0726392 0.0143724 0.1148355 -1.4550134 ---------------------------------------------------------------------------- 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[ 5, 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, 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[ 41, 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[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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 (zz) -0.00000000 (zz) 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 07:27:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:27:38]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.205893849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 20.330378479999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.595100790000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 5 Na 0.00000000000000 0.12584831515934 0.75000000000000 22.990 6 Na 0.50000000000000 0.37415168484067 0.25000000000000 22.990 7 Na 0.00000000000000 0.87415168484067 0.25000000000000 22.990 8 Na 0.50000000000000 0.62584831515933 0.75000000000000 22.990 9 Na 0.81917828114020 0.38056020233235 0.58898557768274 22.990 10 Na 0.31917828114020 0.11943979766765 0.41101442231726 22.990 11 Na 0.68082171885980 0.11943979766765 0.08898557768274 22.990 12 Na 0.18082171885980 0.38056020233235 0.91101442231726 22.990 13 Na 0.18082171885980 0.61943979766765 0.41101442231726 22.990 14 Na 0.68082171885980 0.88056020233235 0.58898557768274 22.990 15 Na 0.31917828114020 0.88056020233235 0.91101442231726 22.990 16 Na 0.81917828114020 0.61943979766765 0.08898557768274 22.990 17 Na 0.01948726271617 0.23756599149668 0.50705253603930 22.990 18 Na 0.51948726271617 0.26243400850332 0.49294746396070 22.990 19 Na 0.48051273728383 0.26243400850332 0.00705253603930 22.990 20 Na 0.98051273728383 0.23756599149668 0.99294746396070 22.990 21 Na 0.98051273728383 0.76243400850332 0.49294746396070 22.990 22 Na 0.48051273728383 0.73756599149668 0.50705253603930 22.990 23 Na 0.51948726271617 0.73756599149668 0.99294746396070 22.990 24 Na 0.01948726271617 0.76243400850332 0.00705253603930 22.990 25 Na 0.67630586831688 0.00422076171056 0.33165466623527 22.990 26 Na 0.17630586831688 0.49577923828944 0.66834533376473 22.990 27 Na 0.82369413168312 0.49577923828944 0.83165466623527 22.990 28 Na 0.32369413168312 0.00422076171056 0.16834533376473 22.990 29 Na 0.32369413168312 0.99577923828944 0.66834533376473 22.990 30 Na 0.82369413168312 0.50422076171056 0.33165466623527 22.990 31 Na 0.17630586831688 0.50422076171056 0.16834533376473 22.990 32 Na 0.67630586831688 0.99577923828944 0.83165466623527 22.990 33 Na 0.68441870408024 0.25405065247038 0.82373489879737 22.990 34 Na 0.18441870408024 0.24594934752962 0.17626510120263 22.990 35 Na 0.81558129591976 0.24594934752962 0.32373489879737 22.990 36 Na 0.31558129591976 0.25405065247038 0.67626510120263 22.990 37 Na 0.31558129591976 0.74594934752962 0.17626510120263 22.990 38 Na 0.81558129591976 0.75405065247038 0.82373489879737 22.990 39 Na 0.18441870408024 0.75405065247038 0.67626510120263 22.990 40 Na 0.68441870408024 0.74594934752962 0.32373489879737 22.990 41 In 0.63653766909921 0.12002499372869 0.58649018173486 114.818 42 In 0.13653766909921 0.37997500627131 0.41350981826514 114.818 43 In 0.86346233090079 0.37997500627131 0.08649018173486 114.818 44 In 0.36346233090079 0.12002499372869 0.91350981826514 114.818 45 In 0.36346233090079 0.87997500627131 0.41350981826514 114.818 46 In 0.86346233090079 0.62002499372869 0.58649018173486 114.818 47 In 0.13653766909921 0.62002499372869 0.91350981826514 114.818 48 In 0.63653766909921 0.87997500627131 0.08649018173486 114.818 49 Te 0.77910180679092 0.01151091758268 0.66131939458925 127.600 50 Te 0.27910180679092 0.48848908241732 0.33868060541075 127.600 51 Te 0.72089819320908 0.48848908241732 0.16131939458925 127.600 52 Te 0.22089819320908 0.01151091758268 0.83868060541075 127.600 53 Te 0.22089819320908 0.98848908241732 0.33868060541075 127.600 54 Te 0.72089819320908 0.51151091758268 0.66131939458925 127.600 55 Te 0.27910180679092 0.51151091758268 0.83868060541075 127.600 56 Te 0.77910180679092 0.98848908241732 0.16131939458925 127.600 57 Te 0.76058273213744 0.12671646283924 0.43442879483148 127.600 58 Te 0.26058273213744 0.37328353716076 0.56557120516852 127.600 59 Te 0.73941726786256 0.37328353716076 0.93442879483148 127.600 60 Te 0.23941726786256 0.12671646283924 0.06557120516852 127.600 61 Te 0.23941726786256 0.87328353716076 0.56557120516852 127.600 62 Te 0.73941726786256 0.62671646283924 0.43442879483148 127.600 63 Te 0.26058273213744 0.62671646283924 0.06557120516852 127.600 64 Te 0.76058273213744 0.87328353716076 0.93442879483148 127.600 65 Te 0.76215779303409 0.23846737105367 0.65330356219437 127.600 66 Te 0.26215779303409 0.26153262894633 0.34669643780563 127.600 67 Te 0.73784220696591 0.26153262894633 0.15330356219437 127.600 68 Te 0.23784220696591 0.23846737105367 0.84669643780563 127.600 69 Te 0.23784220696591 0.76153262894633 0.34669643780563 127.600 70 Te 0.73784220696591 0.73846737105367 0.65330356219437 127.600 71 Te 0.26215779303409 0.73846737105367 0.84669643780563 127.600 72 Te 0.76215779303409 0.76153262894633 0.15330356219437 127.600 73 Te 0.75050511960343 0.12572514554919 0.91549391355602 127.600 74 Te 0.25050511960343 0.37427485445081 0.08450608644398 127.600 75 Te 0.74949488039657 0.37427485445081 0.41549391355602 127.600 76 Te 0.24949488039657 0.12572514554919 0.58450608644398 127.600 77 Te 0.24949488039657 0.87427485445081 0.08450608644398 127.600 78 Te 0.74949488039657 0.62572514554919 0.91549391355602 127.600 79 Te 0.25050511960343 0.62572514554919 0.58450608644398 127.600 80 Te 0.75050511960343 0.87427485445081 0.41549391355602 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.205893849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 20.330378479999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.595100790000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 3 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 4 5 Na 0.00000000000000 0.12584831515934 0.75000000000000 22.990 > 5 6 Na 0.50000000000000 0.37415168484067 0.25000000000000 22.990 > 6 7 Na 0.00000000000000 0.87415168484067 0.25000000000000 22.990 > 7 8 Na 0.50000000000000 0.62584831515933 0.75000000000000 22.990 > 8 9 Na 0.81917828114020 0.38056020233235 0.58898557768274 22.990 > 9 10 Na 0.31917828114020 0.11943979766765 0.41101442231726 22.990 > 10 11 Na 0.68082171885980 0.11943979766765 0.08898557768274 22.990 > 11 12 Na 0.18082171885980 0.38056020233235 0.91101442231726 22.990 > 12 13 Na 0.18082171885980 0.61943979766765 0.41101442231726 22.990 > 13 14 Na 0.68082171885980 0.88056020233235 0.58898557768274 22.990 > 14 15 Na 0.31917828114020 0.88056020233235 0.91101442231726 22.990 > 15 16 Na 0.81917828114020 0.61943979766765 0.08898557768274 22.990 > 16 17 Na 0.01948726271617 0.23756599149668 0.50705253603930 22.990 > 17 18 Na 0.51948726271617 0.26243400850332 0.49294746396070 22.990 > 18 19 Na 0.48051273728383 0.26243400850332 0.00705253603930 22.990 > 19 20 Na 0.98051273728383 0.23756599149668 0.99294746396070 22.990 > 20 21 Na 0.98051273728383 0.76243400850332 0.49294746396070 22.990 > 21 22 Na 0.48051273728383 0.73756599149668 0.50705253603930 22.990 > 22 23 Na 0.51948726271617 0.73756599149668 0.99294746396070 22.990 > 23 24 Na 0.01948726271617 0.76243400850332 0.00705253603930 22.990 > 24 25 Na 0.67630586831688 0.00422076171056 0.33165466623527 22.990 > 25 26 Na 0.17630586831688 0.49577923828944 0.66834533376473 22.990 > 26 27 Na 0.82369413168312 0.49577923828944 0.83165466623527 22.990 > 27 28 Na 0.32369413168312 0.00422076171056 0.16834533376473 22.990 > 28 29 Na 0.32369413168312 0.99577923828944 0.66834533376473 22.990 > 29 30 Na 0.82369413168312 0.50422076171056 0.33165466623527 22.990 > 30 31 Na 0.17630586831688 0.50422076171056 0.16834533376473 22.990 > 31 32 Na 0.67630586831688 0.99577923828944 0.83165466623527 22.990 > 32 33 Na 0.68441870408024 0.25405065247038 0.82373489879737 22.990 > 33 34 Na 0.18441870408024 0.24594934752962 0.17626510120263 22.990 > 34 35 Na 0.81558129591976 0.24594934752962 0.32373489879737 22.990 > 35 36 Na 0.31558129591976 0.25405065247038 0.67626510120263 22.990 > 36 37 Na 0.31558129591976 0.74594934752962 0.17626510120263 22.990 > 37 38 Na 0.81558129591976 0.75405065247038 0.82373489879737 22.990 > 38 39 Na 0.18441870408024 0.75405065247038 0.67626510120263 22.990 > 39 40 Na 0.68441870408024 0.74594934752962 0.32373489879737 22.990 > 40 41 In 0.63653766909921 0.12002499372869 0.58649018173486 114.818 > 41 42 In 0.13653766909921 0.37997500627131 0.41350981826514 114.818 > 42 43 In 0.86346233090079 0.37997500627131 0.08649018173486 114.818 > 43 44 In 0.36346233090079 0.12002499372869 0.91350981826514 114.818 > 44 45 In 0.36346233090079 0.87997500627131 0.41350981826514 114.818 > 45 46 In 0.86346233090079 0.62002499372869 0.58649018173486 114.818 > 46 47 In 0.13653766909921 0.62002499372869 0.91350981826514 114.818 > 47 48 In 0.63653766909921 0.87997500627131 0.08649018173486 114.818 > 48 49 Te 0.77910180679092 0.01151091758268 0.66131939458925 127.600 > 49 50 Te 0.27910180679092 0.48848908241732 0.33868060541075 127.600 > 50 51 Te 0.72089819320908 0.48848908241732 0.16131939458925 127.600 > 51 52 Te 0.22089819320908 0.01151091758268 0.83868060541075 127.600 > 52 53 Te 0.22089819320908 0.98848908241732 0.33868060541075 127.600 > 53 54 Te 0.72089819320908 0.51151091758268 0.66131939458925 127.600 > 54 55 Te 0.27910180679092 0.51151091758268 0.83868060541075 127.600 > 55 56 Te 0.77910180679092 0.98848908241732 0.16131939458925 127.600 > 56 57 Te 0.76058273213744 0.12671646283924 0.43442879483148 127.600 > 57 58 Te 0.26058273213744 0.37328353716076 0.56557120516852 127.600 > 58 59 Te 0.73941726786256 0.37328353716076 0.93442879483148 127.600 > 59 60 Te 0.23941726786256 0.12671646283924 0.06557120516852 127.600 > 60 61 Te 0.23941726786256 0.87328353716076 0.56557120516852 127.600 > 61 62 Te 0.73941726786256 0.62671646283924 0.43442879483148 127.600 > 62 63 Te 0.26058273213744 0.62671646283924 0.06557120516852 127.600 > 63 64 Te 0.76058273213744 0.87328353716076 0.93442879483148 127.600 > 64 65 Te 0.76215779303409 0.23846737105367 0.65330356219437 127.600 > 65 66 Te 0.26215779303409 0.26153262894633 0.34669643780563 127.600 > 66 67 Te 0.73784220696591 0.26153262894633 0.15330356219437 127.600 > 67 68 Te 0.23784220696591 0.23846737105367 0.84669643780563 127.600 > 68 69 Te 0.23784220696591 0.76153262894633 0.34669643780563 127.600 > 69 70 Te 0.73784220696591 0.73846737105367 0.65330356219437 127.600 > 70 71 Te 0.26215779303409 0.73846737105367 0.84669643780563 127.600 > 71 72 Te 0.76215779303409 0.76153262894633 0.15330356219437 127.600 > 72 73 Te 0.75050511960343 0.12572514554919 0.91549391355602 127.600 > 73 74 Te 0.25050511960343 0.37427485445081 0.08450608644398 127.600 > 74 75 Te 0.74949488039657 0.37427485445081 0.41549391355602 127.600 > 75 76 Te 0.24949488039657 0.12572514554919 0.58450608644398 127.600 > 76 77 Te 0.24949488039657 0.87427485445081 0.08450608644398 127.600 > 77 78 Te 0.74949488039657 0.62572514554919 0.91549391355602 127.600 > 78 79 Te 0.25050511960343 0.62572514554919 0.58450608644398 127.600 > 79 80 Te 0.75050511960343 0.87427485445081 0.41549391355602 127.600 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.9694112 0.0000000 0.0000000 0.0000000 5.4272857 0.0000000 0.0000000 0.0000000 5.2467487 -------------------------- Born effective charges -------------------------- 1 Na 1.3238547 -0.1231244 0.0522416 0.2369372 1.4211798 -0.3631015 -0.1424533 -0.3132743 0.9529562 2 Na 1.3238547 0.1231244 -0.0522416 -0.2369372 1.4211798 -0.3631015 0.1424533 -0.3132743 0.9529562 3 Na 1.3238547 -0.1231244 -0.0522416 0.2369372 1.4211798 0.3631015 0.1424533 0.3132743 0.9529562 4 Na 1.3238547 0.1231244 0.0522416 -0.2369372 1.4211798 0.3631015 -0.1424533 0.3132743 0.9529562 5 Na 1.3253544 0.0000000 -0.1487772 0.0000000 0.7887346 0.0000000 0.2652744 0.0000000 1.5677905 6 Na 1.3253544 0.0000000 0.1487772 0.0000000 0.7887346 0.0000000 -0.2652744 0.0000000 1.5677905 7 Na 1.3253544 0.0000000 -0.1487772 0.0000000 0.7887346 0.0000000 0.2652744 0.0000000 1.5677905 8 Na 1.3253544 0.0000000 0.1487772 0.0000000 0.7887346 0.0000000 -0.2652744 0.0000000 1.5677905 9 Na 1.1058143 0.0407152 -0.1812560 -0.0453738 1.4612766 0.0744661 -0.0743501 0.0369653 0.8097206 10 Na 1.1058143 -0.0407152 0.1812560 0.0453738 1.4612766 0.0744661 0.0743501 0.0369653 0.8097206 11 Na 1.1058143 0.0407152 0.1812560 -0.0453738 1.4612766 -0.0744661 0.0743501 -0.0369653 0.8097206 12 Na 1.1058143 -0.0407152 -0.1812560 0.0453738 1.4612766 -0.0744661 -0.0743501 -0.0369653 0.8097206 13 Na 1.1058143 0.0407152 -0.1812560 -0.0453738 1.4612766 0.0744661 -0.0743501 0.0369653 0.8097206 14 Na 1.1058143 -0.0407152 0.1812560 0.0453738 1.4612766 0.0744661 0.0743501 0.0369653 0.8097206 15 Na 1.1058143 0.0407152 0.1812560 -0.0453738 1.4612766 -0.0744661 0.0743501 -0.0369653 0.8097206 16 Na 1.1058143 -0.0407152 -0.1812560 0.0453738 1.4612766 -0.0744661 -0.0743501 -0.0369653 0.8097206 17 Na 1.1672828 0.0027789 -0.0044802 0.2455912 1.2234742 -0.2868691 -0.1431646 -0.3037364 0.8675780 18 Na 1.1672828 -0.0027789 0.0044802 -0.2455912 1.2234742 -0.2868691 0.1431646 -0.3037364 0.8675780 19 Na 1.1672828 0.0027789 0.0044802 0.2455912 1.2234742 0.2868691 0.1431646 0.3037364 0.8675780 20 Na 1.1672828 -0.0027789 -0.0044802 -0.2455912 1.2234742 0.2868691 -0.1431646 0.3037364 0.8675780 21 Na 1.1672828 0.0027789 -0.0044802 0.2455912 1.2234742 -0.2868691 -0.1431646 -0.3037364 0.8675780 22 Na 1.1672828 -0.0027789 0.0044802 -0.2455912 1.2234742 -0.2868691 0.1431646 -0.3037364 0.8675780 23 Na 1.1672828 0.0027789 0.0044802 0.2455912 1.2234742 0.2868691 0.1431646 0.3037364 0.8675780 24 Na 1.1672828 -0.0027789 -0.0044802 -0.2455912 1.2234742 0.2868691 -0.1431646 0.3037364 0.8675780 25 Na 1.1357035 0.1301942 -0.0676598 0.0518451 1.0688835 0.2725699 -0.0507648 0.2310290 1.2881602 26 Na 1.1357035 -0.1301942 0.0676598 -0.0518451 1.0688835 0.2725699 0.0507648 0.2310290 1.2881602 27 Na 1.1357035 0.1301942 0.0676598 0.0518451 1.0688835 -0.2725699 0.0507648 -0.2310290 1.2881602 28 Na 1.1357035 -0.1301942 -0.0676598 -0.0518451 1.0688835 -0.2725699 -0.0507648 -0.2310290 1.2881602 29 Na 1.1357035 0.1301942 -0.0676598 0.0518451 1.0688835 0.2725699 -0.0507648 0.2310290 1.2881602 30 Na 1.1357035 -0.1301942 0.0676598 -0.0518451 1.0688835 0.2725699 0.0507648 0.2310290 1.2881602 31 Na 1.1357035 0.1301942 0.0676598 0.0518451 1.0688835 -0.2725699 0.0507648 -0.2310290 1.2881602 32 Na 1.1357035 -0.1301942 -0.0676598 -0.0518451 1.0688835 -0.2725699 -0.0507648 -0.2310290 1.2881602 33 Na 1.1168296 0.1699092 -0.0554770 0.0498165 0.9414312 0.2330921 -0.0584857 0.2527945 1.3677853 34 Na 1.1168296 -0.1699092 0.0554770 -0.0498165 0.9414312 0.2330921 0.0584857 0.2527945 1.3677853 35 Na 1.1168296 0.1699092 0.0554770 0.0498165 0.9414312 -0.2330921 0.0584857 -0.2527945 1.3677853 36 Na 1.1168296 -0.1699092 -0.0554770 -0.0498165 0.9414312 -0.2330921 -0.0584857 -0.2527945 1.3677853 37 Na 1.1168296 0.1699092 -0.0554770 0.0498165 0.9414312 0.2330921 -0.0584857 0.2527945 1.3677853 38 Na 1.1168296 -0.1699092 0.0554770 -0.0498165 0.9414312 0.2330921 0.0584857 0.2527945 1.3677853 39 Na 1.1168296 0.1699092 0.0554770 0.0498165 0.9414312 -0.2330921 0.0584857 -0.2527945 1.3677853 40 Na 1.1168296 -0.1699092 -0.0554770 -0.0498165 0.9414312 -0.2330921 -0.0584857 -0.2527945 1.3677853 41 In 2.4585009 0.0069207 -0.0153570 -0.0617592 1.9677469 -0.0776283 0.0187503 -0.1384441 1.8367402 42 In 2.4585009 -0.0069207 0.0153570 0.0617592 1.9677469 -0.0776283 -0.0187503 -0.1384441 1.8367402 43 In 2.4585009 0.0069207 0.0153570 -0.0617592 1.9677469 0.0776283 -0.0187503 0.1384441 1.8367402 44 In 2.4585009 -0.0069207 -0.0153570 0.0617592 1.9677469 0.0776283 0.0187503 0.1384441 1.8367402 45 In 2.4585009 0.0069207 -0.0153570 -0.0617592 1.9677469 -0.0776283 0.0187503 -0.1384441 1.8367402 46 In 2.4585009 -0.0069207 0.0153570 0.0617592 1.9677469 -0.0776283 -0.0187503 -0.1384441 1.8367402 47 In 2.4585009 0.0069207 0.0153570 -0.0617592 1.9677469 0.0776283 -0.0187503 0.1384441 1.8367402 48 In 2.4585009 -0.0069207 -0.0153570 0.0617592 1.9677469 0.0776283 0.0187503 0.1384441 1.8367402 49 Te -1.8654984 0.1425013 -0.0645806 0.0880024 -2.1229007 0.2519207 -0.0292221 0.3024373 -1.7736832 50 Te -1.8654984 -0.1425013 0.0645806 -0.0880024 -2.1229007 0.2519207 0.0292221 0.3024373 -1.7736832 51 Te -1.8654984 0.1425013 0.0645806 0.0880024 -2.1229007 -0.2519207 0.0292221 -0.3024373 -1.7736832 52 Te -1.8654984 -0.1425013 -0.0645806 -0.0880024 -2.1229007 -0.2519207 -0.0292221 -0.3024373 -1.7736832 53 Te -1.8654984 0.1425013 -0.0645806 0.0880024 -2.1229007 0.2519207 -0.0292221 0.3024373 -1.7736832 54 Te -1.8654984 -0.1425013 0.0645806 -0.0880024 -2.1229007 0.2519207 0.0292221 0.3024373 -1.7736832 55 Te -1.8654984 0.1425013 0.0645806 0.0880024 -2.1229007 -0.2519207 0.0292221 -0.3024373 -1.7736832 56 Te -1.8654984 -0.1425013 -0.0645806 -0.0880024 -2.1229007 -0.2519207 -0.0292221 -0.3024373 -1.7736832 57 Te -1.9595370 -0.0774251 0.2489196 0.0193881 -1.8471150 -0.0500233 0.1569076 0.0646400 -2.2773435 58 Te -1.9595370 0.0774251 -0.2489196 -0.0193881 -1.8471150 -0.0500233 -0.1569076 0.0646400 -2.2773435 59 Te -1.9595370 -0.0774251 -0.2489196 0.0193881 -1.8471150 0.0500233 -0.1569076 -0.0646400 -2.2773435 60 Te -1.9595370 0.0774251 0.2489196 -0.0193881 -1.8471150 0.0500233 0.1569076 -0.0646400 -2.2773435 61 Te -1.9595370 -0.0774251 0.2489196 0.0193881 -1.8471150 -0.0500233 0.1569076 0.0646400 -2.2773435 62 Te -1.9595370 0.0774251 -0.2489196 -0.0193881 -1.8471150 -0.0500233 -0.1569076 0.0646400 -2.2773435 63 Te -1.9595370 -0.0774251 -0.2489196 0.0193881 -1.8471150 0.0500233 -0.1569076 -0.0646400 -2.2773435 64 Te -1.9595370 0.0774251 0.2489196 -0.0193881 -1.8471150 0.0500233 0.1569076 -0.0646400 -2.2773435 65 Te -1.9878369 -0.2586782 -0.0617982 -0.1311758 -2.2152883 -0.1855885 -0.1034202 -0.1963386 -1.9243175 66 Te -1.9878369 0.2586782 0.0617982 0.1311758 -2.2152883 -0.1855885 0.1034202 -0.1963386 -1.9243175 67 Te -1.9878369 -0.2586782 0.0617982 -0.1311758 -2.2152883 0.1855885 0.1034202 0.1963386 -1.9243175 68 Te -1.9878369 0.2586782 -0.0617982 0.1311758 -2.2152883 0.1855885 -0.1034202 0.1963386 -1.9243175 69 Te -1.9878369 -0.2586782 -0.0617982 -0.1311758 -2.2152883 -0.1855885 -0.1034202 -0.1963386 -1.9243175 70 Te -1.9878369 0.2586782 0.0617982 0.1311758 -2.2152883 -0.1855885 0.1034202 -0.1963386 -1.9243175 71 Te -1.9878369 -0.2586782 0.0617982 -0.1311758 -2.2152883 0.1855885 0.1034202 0.1963386 -1.9243175 72 Te -1.9878369 0.2586782 -0.0617982 0.1311758 -2.2152883 0.1855885 -0.1034202 0.1963386 -1.9243175 73 Te -2.4958635 -0.0577854 -0.0192732 0.0203584 -1.5824657 -0.0726392 0.0143724 -0.1148355 -1.4550134 74 Te -2.4958635 0.0577854 0.0192732 -0.0203584 -1.5824657 -0.0726392 -0.0143724 -0.1148355 -1.4550134 75 Te -2.4958635 -0.0577854 0.0192732 0.0203584 -1.5824657 0.0726392 -0.0143724 0.1148355 -1.4550134 76 Te -2.4958635 0.0577854 -0.0192732 -0.0203584 -1.5824657 0.0726392 0.0143724 0.1148355 -1.4550134 77 Te -2.4958635 -0.0577854 -0.0192732 0.0203584 -1.5824657 -0.0726392 0.0143724 -0.1148355 -1.4550134 78 Te -2.4958635 0.0577854 0.0192732 -0.0203584 -1.5824657 -0.0726392 -0.0143724 -0.1148355 -1.4550134 79 Te -2.4958635 -0.0577854 0.0192732 0.0203584 -1.5824657 0.0726392 -0.0143724 0.1148355 -1.4550134 80 Te -2.4958635 0.0577854 -0.0192732 -0.0203584 -1.5824657 0.0726392 0.0143724 0.1148355 -1.4550134 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 2 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.30, Number of G-points: 303, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/16) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-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 2.84e-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 2.84e-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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.499 ( 0.000 0.000 0.000) 0.000 0.605 ( 0.000 0.000 0.000) 0.000 0.675 ( 0.000 0.000 0.000) 0.000 0.691 ( 0.000 0.000 0.000) 0.000 0.713 ( 0.000 0.000 0.000) 0.000 0.723 ( 0.000 0.000 0.000) 0.000 0.880 ( 0.000 0.000 0.000) 0.000 0.896 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.971 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.018 ( 0.000 0.000 0.000) 0.000 1.023 ( 0.000 0.000 0.000) 0.000 1.069 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.146 ( 0.000 0.000 0.000) 0.000 1.245 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.293 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.417 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.466 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.174 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.226 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.889 ( 0.000 0.000 0.000) 0.000 2.914 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.917 ( 0.000 0.000 0.000) 0.000 2.953 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.198 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.451 ( 0.000 0.000 0.000) 0.000 3.454 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.554 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.676 ( 0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.806 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.845 ( 0.000 0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.932 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.974 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.080 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.109 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.260 ( 0.000 0.000 0.000) 0.000 4.272 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.380 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.429 ( 0.000 0.000 0.000) 0.000 4.434 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.505 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.514 ( 0.000 0.000 0.000) 0.000 4.523 ( 0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.585 ( 0.000 0.000 0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 4.621 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.640 ( 0.000 0.000 0.000) 0.000 4.698 ( 0.000 0.000 0.000) 0.000 4.711 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.734 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 4.778 ( 0.000 0.000 0.000) 0.000 4.789 ( 0.000 0.000 0.000) 0.000 4.865 ( 0.000 0.000 0.000) 0.000 4.900 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 4.934 ( 0.000 0.000 0.000) 0.000 4.958 ( 0.000 0.000 0.000) 0.000 4.971 ( 0.000 0.000 0.000) 0.000 5.006 ( 0.000 0.000 0.000) 0.000 5.022 ( 0.000 0.000 0.000) 0.000 5.029 ( 0.000 0.000 0.000) 0.000 5.073 ( 0.000 0.000 0.000) 0.000 5.091 ( 0.000 0.000 0.000) 0.000 5.123 ( 0.000 0.000 0.000) 0.000 5.168 ( 0.000 0.000 0.000) 0.000 5.205 ( 0.000 0.000 0.000) 0.000 5.239 ( 0.000 0.000 0.000) 0.000 5.300 ( 0.000 0.000 0.000) 0.000 5.312 ( 0.000 0.000 0.000) 0.000 5.348 ( 0.000 0.000 0.000) 0.000 5.373 ( 0.000 0.000 0.000) 0.000 5.374 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.450 ( 0.000 0.000 0.000) 0.000 5.459 ( 0.000 0.000 0.000) 0.000 5.477 ( 0.000 0.000 0.000) 0.000 5.485 ( 0.000 0.000 0.000) 0.000 5.562 ( 0.000 0.000 0.000) 0.000 5.563 ( 0.000 0.000 0.000) 0.000 5.566 ( 0.000 0.000 0.000) 0.000 5.586 ( 0.000 0.000 0.000) 0.000 5.609 ( 0.000 0.000 0.000) 0.000 5.637 ( 0.000 0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.797 ( 0.000 0.000 0.000) 0.000 5.799 ( 0.000 0.000 0.000) 0.000 5.801 ( 0.000 0.000 0.000) 0.000 5.851 ( 0.000 0.000 0.000) 0.000 5.851 ( 0.000 0.000 0.000) 0.000 5.942 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/16) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-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 2.84e-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 2.84e-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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.244 ( 12.494 0.000 0.000) 12.494 0.299 ( 14.797 0.000 0.000) 14.797 0.556 ( 5.368 0.000 0.000) 5.368 0.606 ( 29.486 0.000 0.000) 29.486 0.674 ( 6.371 0.000 0.000) 6.371 0.739 ( 4.329 0.000 0.000) 4.329 0.812 ( 10.607 0.000 0.000) 10.607 0.866 ( 12.418 0.000 0.000) 12.418 0.886 ( 14.893 0.000 0.000) 14.893 0.919 ( 4.901 0.000 0.000) 4.901 0.927 ( 2.898 0.000 0.000) 2.898 0.984 ( 5.230 0.000 0.000) 5.230 0.987 ( 1.911 0.000 0.000) 1.911 1.032 ( 3.080 0.000 0.000) 3.080 1.035 ( 5.246 0.000 0.000) 5.246 1.080 ( 5.864 0.000 0.000) 5.864 1.094 ( 7.169 0.000 0.000) 7.169 1.117 ( 4.492 0.000 0.000) 4.492 1.182 ( 4.614 0.000 0.000) 4.614 1.203 ( 4.106 0.000 0.000) 4.106 1.274 ( 1.841 0.000 0.000) 1.841 1.281 ( -1.132 0.000 0.000) 1.132 1.292 ( 2.973 0.000 0.000) 2.973 1.302 ( 0.863 0.000 0.000) 0.863 1.323 ( 0.893 0.000 0.000) 0.893 1.371 ( -2.370 0.000 0.000) 2.370 1.402 ( -3.488 0.000 0.000) 3.488 1.405 ( -0.779 0.000 0.000) 0.779 1.406 ( -2.800 0.000 0.000) 2.800 1.420 ( 1.590 0.000 0.000) 1.590 1.474 ( 1.035 0.000 0.000) 1.035 1.474 ( -2.292 0.000 0.000) 2.292 1.488 ( -1.742 0.000 0.000) 1.742 1.490 ( 1.143 0.000 0.000) 1.143 1.499 ( -2.785 0.000 0.000) 2.785 1.534 ( -0.272 0.000 0.000) 0.272 1.546 ( -0.454 0.000 0.000) 0.454 1.565 ( 2.913 0.000 0.000) 2.913 1.579 ( 0.283 0.000 0.000) 0.283 1.594 ( 0.989 0.000 0.000) 0.989 1.599 ( -3.820 0.000 0.000) 3.820 1.608 ( 0.585 0.000 0.000) 0.585 1.611 ( 0.616 0.000 0.000) 0.616 1.625 ( -0.572 0.000 0.000) 0.572 1.679 ( 1.013 0.000 0.000) 1.013 1.681 ( 1.970 0.000 0.000) 1.970 1.702 ( -1.391 0.000 0.000) 1.391 1.732 ( -0.274 0.000 0.000) 0.274 1.743 ( -0.808 0.000 0.000) 0.808 1.751 ( 0.605 0.000 0.000) 0.605 1.754 ( 0.498 0.000 0.000) 0.498 1.756 ( -0.069 0.000 0.000) 0.069 1.783 ( -0.483 0.000 0.000) 0.483 1.791 ( -3.095 0.000 0.000) 3.095 1.802 ( -1.791 0.000 0.000) 1.791 1.832 ( 1.083 0.000 0.000) 1.083 1.857 ( -0.625 0.000 0.000) 0.625 1.861 ( -0.572 0.000 0.000) 0.572 1.884 ( -3.552 0.000 0.000) 3.552 1.891 ( -2.858 0.000 0.000) 2.858 1.895 ( -0.010 0.000 0.000) 0.010 1.909 ( -1.723 0.000 0.000) 1.723 1.949 ( -2.085 0.000 0.000) 2.085 1.974 ( -2.584 0.000 0.000) 2.584 1.983 ( -3.094 0.000 0.000) 3.094 2.033 ( -2.653 0.000 0.000) 2.653 2.035 ( -2.569 0.000 0.000) 2.569 2.046 ( -0.266 0.000 0.000) 0.266 2.055 ( -1.399 0.000 0.000) 1.399 2.076 ( 0.151 0.000 0.000) 0.151 2.118 ( 0.901 0.000 0.000) 0.901 2.126 ( -1.867 0.000 0.000) 1.867 2.139 ( 1.158 0.000 0.000) 1.158 2.151 ( -2.890 0.000 0.000) 2.890 2.162 ( -2.168 0.000 0.000) 2.168 2.163 ( -1.889 0.000 0.000) 1.889 2.185 ( -0.818 0.000 0.000) 0.818 2.209 ( -1.113 0.000 0.000) 1.113 2.209 ( -1.775 0.000 0.000) 1.775 2.215 ( 0.394 0.000 0.000) 0.394 2.218 ( 1.168 0.000 0.000) 1.168 2.230 ( 1.157 0.000 0.000) 1.157 2.260 ( 1.619 0.000 0.000) 1.619 2.293 ( -1.554 0.000 0.000) 1.554 2.347 ( -0.850 0.000 0.000) 0.850 2.352 ( -0.520 0.000 0.000) 0.520 2.365 ( -1.084 0.000 0.000) 1.084 2.368 ( -1.432 0.000 0.000) 1.432 2.412 ( 1.498 0.000 0.000) 1.498 2.442 ( 3.306 0.000 0.000) 3.306 2.498 ( 4.790 0.000 0.000) 4.790 2.507 ( 0.079 0.000 0.000) 0.079 2.519 ( 2.057 0.000 0.000) 2.057 2.543 ( 2.812 0.000 0.000) 2.812 2.600 ( -1.455 0.000 0.000) 1.455 2.640 ( 0.252 0.000 0.000) 0.252 2.688 ( -1.658 0.000 0.000) 1.658 2.701 ( -1.505 0.000 0.000) 1.505 2.711 ( -2.373 0.000 0.000) 2.373 2.732 ( 0.085 0.000 0.000) 0.085 2.802 ( 0.550 0.000 0.000) 0.550 2.838 ( -0.015 0.000 0.000) 0.015 2.841 ( 0.634 0.000 0.000) 0.634 2.853 ( -2.694 0.000 0.000) 2.694 2.882 ( 4.137 0.000 0.000) 4.137 2.886 ( 2.989 0.000 0.000) 2.989 2.907 ( -0.231 0.000 0.000) 0.231 2.910 ( -2.358 0.000 0.000) 2.358 2.918 ( 2.516 0.000 0.000) 2.516 2.958 ( -0.835 0.000 0.000) 0.835 2.979 ( 0.019 0.000 0.000) 0.019 2.981 ( 2.232 0.000 0.000) 2.232 3.038 ( 3.207 0.000 0.000) 3.207 3.099 ( -0.177 0.000 0.000) 0.177 3.099 ( -0.418 0.000 0.000) 0.418 3.115 ( 0.935 0.000 0.000) 0.935 3.123 ( 3.173 0.000 0.000) 3.173 3.145 ( -2.905 0.000 0.000) 2.905 3.162 ( 2.816 0.000 0.000) 2.816 3.170 ( -1.476 0.000 0.000) 1.476 3.420 ( 0.962 0.000 0.000) 0.962 3.432 ( -1.822 0.000 0.000) 1.822 3.438 ( -1.198 0.000 0.000) 1.198 3.451 ( 0.015 0.000 0.000) 0.015 3.455 ( -2.076 0.000 0.000) 2.076 3.480 ( -1.625 0.000 0.000) 1.625 3.484 ( 2.693 0.000 0.000) 2.693 3.499 ( 0.977 0.000 0.000) 0.977 3.532 ( -0.890 0.000 0.000) 0.890 3.533 ( -0.078 0.000 0.000) 0.078 3.555 ( -0.245 0.000 0.000) 0.245 3.619 ( -1.641 0.000 0.000) 1.641 3.631 ( -0.347 0.000 0.000) 0.347 3.643 ( 0.096 0.000 0.000) 0.096 3.678 ( -0.518 0.000 0.000) 0.518 3.693 ( -1.066 0.000 0.000) 1.066 3.695 ( 0.121 0.000 0.000) 0.121 3.719 ( -0.925 0.000 0.000) 0.925 3.730 ( 0.105 0.000 0.000) 0.105 3.752 ( 1.314 0.000 0.000) 1.314 3.759 ( 0.351 0.000 0.000) 0.351 3.785 ( -0.149 0.000 0.000) 0.149 3.814 ( -0.094 0.000 0.000) 0.094 3.817 ( -0.848 0.000 0.000) 0.848 3.820 ( 1.432 0.000 0.000) 1.432 3.833 ( -1.280 0.000 0.000) 1.280 3.848 ( -0.243 0.000 0.000) 0.243 3.852 ( -2.054 0.000 0.000) 2.054 3.857 ( -0.038 0.000 0.000) 0.038 3.868 ( 1.820 0.000 0.000) 1.820 3.870 ( -3.543 0.000 0.000) 3.543 3.916 ( -1.033 0.000 0.000) 1.033 3.928 ( -1.482 0.000 0.000) 1.482 3.945 ( -1.028 0.000 0.000) 1.028 3.949 ( -2.074 0.000 0.000) 2.074 3.956 ( -1.179 0.000 0.000) 1.179 3.959 ( -1.113 0.000 0.000) 1.113 4.001 ( -2.181 0.000 0.000) 2.181 4.008 ( -1.366 0.000 0.000) 1.366 4.059 ( -1.949 0.000 0.000) 1.949 4.093 ( -1.133 0.000 0.000) 1.133 4.099 ( 0.261 0.000 0.000) 0.261 4.130 ( -0.996 0.000 0.000) 0.996 4.213 ( -1.390 0.000 0.000) 1.390 4.251 ( -0.478 0.000 0.000) 0.478 4.264 ( -0.540 0.000 0.000) 0.540 4.285 ( -0.390 0.000 0.000) 0.390 4.291 ( 1.037 0.000 0.000) 1.037 4.295 ( -0.163 0.000 0.000) 0.163 4.310 ( 0.624 0.000 0.000) 0.624 4.332 ( -0.513 0.000 0.000) 0.513 4.347 ( 2.531 0.000 0.000) 2.531 4.381 ( -1.457 0.000 0.000) 1.457 4.383 ( 4.029 0.000 0.000) 4.029 4.399 ( 3.123 0.000 0.000) 3.123 4.400 ( 1.362 0.000 0.000) 1.362 4.415 ( -0.707 0.000 0.000) 0.707 4.436 ( 0.122 0.000 0.000) 0.122 4.443 ( -0.723 0.000 0.000) 0.723 4.450 ( 1.275 0.000 0.000) 1.275 4.509 ( 1.338 0.000 0.000) 1.338 4.512 ( -1.064 0.000 0.000) 1.064 4.518 ( 2.931 0.000 0.000) 2.931 4.525 ( 1.468 0.000 0.000) 1.468 4.538 ( -3.636 0.000 0.000) 3.636 4.555 ( 0.115 0.000 0.000) 0.115 4.556 ( 3.897 0.000 0.000) 3.897 4.570 ( -1.120 0.000 0.000) 1.120 4.591 ( 2.661 0.000 0.000) 2.661 4.615 ( -0.110 0.000 0.000) 0.110 4.618 ( -0.640 0.000 0.000) 0.640 4.654 ( 0.149 0.000 0.000) 0.149 4.662 ( 1.080 0.000 0.000) 1.080 4.695 ( -0.291 0.000 0.000) 0.291 4.703 ( -0.804 0.000 0.000) 0.804 4.716 ( -0.187 0.000 0.000) 0.187 4.740 ( -1.457 0.000 0.000) 1.457 4.744 ( -1.208 0.000 0.000) 1.208 4.769 ( -1.981 0.000 0.000) 1.981 4.774 ( 0.838 0.000 0.000) 0.838 4.786 ( 0.680 0.000 0.000) 0.680 4.835 ( -1.799 0.000 0.000) 1.799 4.912 ( -1.111 0.000 0.000) 1.111 4.915 ( 0.530 0.000 0.000) 0.530 4.926 ( -2.839 0.000 0.000) 2.839 4.964 ( 2.373 0.000 0.000) 2.373 5.002 ( -0.872 0.000 0.000) 0.872 5.036 ( 1.270 0.000 0.000) 1.270 5.037 ( 0.977 0.000 0.000) 0.977 5.059 ( -0.159 0.000 0.000) 0.159 5.063 ( -1.409 0.000 0.000) 1.409 5.091 ( -0.046 0.000 0.000) 0.046 5.118 ( -0.492 0.000 0.000) 0.492 5.170 ( -0.062 0.000 0.000) 0.062 5.203 ( -0.052 0.000 0.000) 0.052 5.271 ( -1.120 0.000 0.000) 1.120 5.279 ( -7.620 0.000 0.000) 7.620 5.300 ( 0.036 0.000 0.000) 0.036 5.316 ( -8.461 0.000 0.000) 8.461 5.331 ( 1.825 0.000 0.000) 1.825 5.348 ( -2.834 0.000 0.000) 2.834 5.359 ( 1.059 0.000 0.000) 1.059 5.442 ( -1.538 0.000 0.000) 1.538 5.471 ( -1.276 0.000 0.000) 1.276 5.474 ( -0.661 0.000 0.000) 0.661 5.480 ( 0.344 0.000 0.000) 0.344 5.545 ( -1.573 0.000 0.000) 1.573 5.545 ( -1.803 0.000 0.000) 1.803 5.570 ( 0.622 0.000 0.000) 0.622 5.572 ( -1.355 0.000 0.000) 1.355 5.592 ( -1.622 0.000 0.000) 1.622 5.617 ( -1.933 0.000 0.000) 1.933 5.624 ( -4.792 0.000 0.000) 4.792 5.742 ( -4.396 0.000 0.000) 4.396 5.746 ( -1.141 0.000 0.000) 1.141 5.770 ( -2.881 0.000 0.000) 2.881 5.772 ( -2.779 0.000 0.000) 2.779 5.805 ( -3.493 0.000 0.000) 3.493 5.818 ( -3.088 0.000 0.000) 3.088 5.867 ( -6.156 0.000 0.000) 6.156 ======================= Grid point 2 (3/16) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-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 2.84e-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 2.84e-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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 12.643 0.000 0.000) 12.643 0.581 ( 13.600 0.000 0.000) 13.600 0.694 ( 8.139 0.000 0.000) 8.139 0.831 ( 8.908 0.000 0.000) 8.908 0.850 ( 6.346 0.000 0.000) 6.346 0.947 ( 4.721 0.000 0.000) 4.721 0.988 ( 4.024 0.000 0.000) 4.024 1.010 ( 2.662 0.000 0.000) 2.662 1.080 ( 4.305 0.000 0.000) 4.305 1.094 ( 5.385 0.000 0.000) 5.385 1.123 ( 6.233 0.000 0.000) 6.233 1.125 ( 3.605 0.000 0.000) 3.605 1.145 ( 5.653 0.000 0.000) 5.653 1.150 ( 16.747 0.000 0.000) 16.747 1.162 ( 12.627 0.000 0.000) 12.627 1.214 ( 4.174 0.000 0.000) 4.174 1.222 ( 5.236 0.000 0.000) 5.236 1.260 ( -1.581 0.000 0.000) 1.581 1.266 ( 8.453 0.000 0.000) 8.453 1.267 ( 8.533 0.000 0.000) 8.533 1.290 ( 4.232 0.000 0.000) 4.232 1.310 ( 0.648 0.000 0.000) 0.648 1.313 ( -0.335 0.000 0.000) 0.335 1.317 ( 0.676 0.000 0.000) 0.676 1.337 ( -2.050 0.000 0.000) 2.050 1.343 ( 0.476 0.000 0.000) 0.476 1.357 ( 2.979 0.000 0.000) 2.979 1.385 ( 4.848 0.000 0.000) 4.848 1.418 ( 3.164 0.000 0.000) 3.164 1.452 ( 1.019 0.000 0.000) 1.019 1.463 ( 1.871 0.000 0.000) 1.871 1.465 ( -0.448 0.000 0.000) 0.448 1.471 ( 2.149 0.000 0.000) 2.149 1.506 ( 4.008 0.000 0.000) 4.008 1.520 ( -3.343 0.000 0.000) 3.343 1.525 ( 3.126 0.000 0.000) 3.126 1.537 ( 0.998 0.000 0.000) 0.998 1.548 ( 1.405 0.000 0.000) 1.405 1.588 ( -0.759 0.000 0.000) 0.759 1.615 ( 1.284 0.000 0.000) 1.284 1.623 ( 0.480 0.000 0.000) 0.480 1.628 ( 1.205 0.000 0.000) 1.205 1.634 ( 2.590 0.000 0.000) 2.590 1.655 ( 3.318 0.000 0.000) 3.318 1.685 ( 1.098 0.000 0.000) 1.098 1.690 ( -3.148 0.000 0.000) 3.148 1.703 ( -4.574 0.000 0.000) 4.574 1.704 ( -0.165 0.000 0.000) 0.165 1.711 ( 2.052 0.000 0.000) 2.052 1.722 ( -0.699 0.000 0.000) 0.699 1.760 ( -1.659 0.000 0.000) 1.659 1.761 ( 0.149 0.000 0.000) 0.149 1.770 ( -1.676 0.000 0.000) 1.676 1.773 ( 1.801 0.000 0.000) 1.801 1.783 ( 0.657 0.000 0.000) 0.657 1.791 ( -3.618 0.000 0.000) 3.618 1.823 ( -2.722 0.000 0.000) 2.722 1.832 ( -2.727 0.000 0.000) 2.727 1.844 ( -0.753 0.000 0.000) 0.753 1.861 ( 0.820 0.000 0.000) 0.820 1.886 ( -0.492 0.000 0.000) 0.492 1.893 ( -2.501 0.000 0.000) 2.501 1.896 ( -3.102 0.000 0.000) 3.102 1.918 ( -3.436 0.000 0.000) 3.436 1.921 ( -0.912 0.000 0.000) 0.912 1.981 ( -3.176 0.000 0.000) 3.176 1.988 ( -1.612 0.000 0.000) 1.612 2.016 ( -2.705 0.000 0.000) 2.705 2.042 ( -5.127 0.000 0.000) 5.127 2.053 ( -0.201 0.000 0.000) 0.201 2.063 ( -1.548 0.000 0.000) 1.548 2.076 ( -3.668 0.000 0.000) 3.668 2.087 ( -3.110 0.000 0.000) 3.110 2.123 ( -2.029 0.000 0.000) 2.029 2.133 ( -1.598 0.000 0.000) 1.598 2.138 ( -2.463 0.000 0.000) 2.463 2.169 ( -2.198 0.000 0.000) 2.198 2.174 ( 1.129 0.000 0.000) 1.129 2.175 ( -1.552 0.000 0.000) 1.552 2.217 ( -0.382 0.000 0.000) 0.382 2.233 ( -1.743 0.000 0.000) 1.743 2.236 ( 0.445 0.000 0.000) 0.445 2.254 ( -1.299 0.000 0.000) 1.299 2.273 ( -0.505 0.000 0.000) 0.505 2.324 ( -2.069 0.000 0.000) 2.069 2.331 ( -2.214 0.000 0.000) 2.214 2.335 ( -0.340 0.000 0.000) 0.340 2.338 ( -1.295 0.000 0.000) 1.295 2.447 ( 1.742 0.000 0.000) 1.742 2.478 ( -0.092 0.000 0.000) 0.092 2.521 ( 1.099 0.000 0.000) 1.099 2.535 ( -0.704 0.000 0.000) 0.704 2.550 ( -2.587 0.000 0.000) 2.587 2.576 ( 1.219 0.000 0.000) 1.219 2.584 ( 1.017 0.000 0.000) 1.017 2.631 ( -1.269 0.000 0.000) 1.269 2.658 ( -2.376 0.000 0.000) 2.376 2.667 ( -0.568 0.000 0.000) 0.568 2.669 ( -1.961 0.000 0.000) 1.961 2.717 ( -1.738 0.000 0.000) 1.738 2.813 ( 0.421 0.000 0.000) 0.421 2.818 ( -1.889 0.000 0.000) 1.889 2.828 ( 0.611 0.000 0.000) 0.611 2.856 ( 1.421 0.000 0.000) 1.421 2.904 ( 1.023 0.000 0.000) 1.023 2.918 ( 1.404 0.000 0.000) 1.404 2.949 ( 1.369 0.000 0.000) 1.369 2.955 ( 2.457 0.000 0.000) 2.457 2.968 ( 1.457 0.000 0.000) 1.457 2.968 ( 3.159 0.000 0.000) 3.159 3.014 ( 3.203 0.000 0.000) 3.203 3.027 ( 1.536 0.000 0.000) 1.536 3.074 ( -2.359 0.000 0.000) 2.359 3.082 ( -0.630 0.000 0.000) 0.630 3.086 ( 1.684 0.000 0.000) 1.684 3.097 ( -0.092 0.000 0.000) 0.092 3.126 ( 0.101 0.000 0.000) 0.101 3.153 ( -0.538 0.000 0.000) 0.538 3.156 ( 0.257 0.000 0.000) 0.257 3.188 ( -0.384 0.000 0.000) 0.384 3.399 ( -1.286 0.000 0.000) 1.286 3.409 ( -1.863 0.000 0.000) 1.863 3.409 ( -1.734 0.000 0.000) 1.734 3.418 ( -1.460 0.000 0.000) 1.460 3.431 ( -1.547 0.000 0.000) 1.547 3.445 ( -1.747 0.000 0.000) 1.747 3.512 ( -0.992 0.000 0.000) 0.992 3.517 ( -0.225 0.000 0.000) 0.225 3.522 ( 1.101 0.000 0.000) 1.101 3.532 ( -0.247 0.000 0.000) 0.247 3.535 ( -1.574 0.000 0.000) 1.574 3.572 ( -2.761 0.000 0.000) 2.761 3.625 ( -0.182 0.000 0.000) 0.182 3.632 ( -0.959 0.000 0.000) 0.959 3.660 ( -1.360 0.000 0.000) 1.360 3.685 ( 0.435 0.000 0.000) 0.435 3.688 ( -0.726 0.000 0.000) 0.726 3.691 ( -1.568 0.000 0.000) 1.568 3.744 ( 0.801 0.000 0.000) 0.801 3.759 ( -0.380 0.000 0.000) 0.380 3.762 ( -1.892 0.000 0.000) 1.892 3.771 ( -1.418 0.000 0.000) 1.418 3.784 ( -2.672 0.000 0.000) 2.672 3.785 ( -4.187 0.000 0.000) 4.187 3.800 ( -1.499 0.000 0.000) 1.499 3.809 ( -0.458 0.000 0.000) 0.458 3.830 ( -1.669 0.000 0.000) 1.669 3.838 ( 1.165 0.000 0.000) 1.165 3.839 ( -0.520 0.000 0.000) 0.520 3.850 ( 0.986 0.000 0.000) 0.986 3.874 ( -2.537 0.000 0.000) 2.537 3.891 ( 0.142 0.000 0.000) 0.142 3.914 ( -0.987 0.000 0.000) 0.987 3.930 ( 0.845 0.000 0.000) 0.845 3.932 ( -0.965 0.000 0.000) 0.965 3.933 ( 0.003 0.000 0.000) 0.003 3.954 ( -1.908 0.000 0.000) 1.908 3.960 ( 1.127 0.000 0.000) 1.127 3.980 ( -1.062 0.000 0.000) 1.062 4.020 ( -1.708 0.000 0.000) 1.708 4.087 ( 1.083 0.000 0.000) 1.083 4.114 ( 1.520 0.000 0.000) 1.520 4.142 ( 2.597 0.000 0.000) 2.597 4.203 ( 0.712 0.000 0.000) 0.712 4.253 ( 0.643 0.000 0.000) 0.643 4.258 ( 0.001 0.000 0.000) 0.001 4.272 ( -0.983 0.000 0.000) 0.983 4.292 ( -0.048 0.000 0.000) 0.048 4.303 ( -1.098 0.000 0.000) 1.098 4.314 ( 1.191 0.000 0.000) 1.191 4.332 ( 0.194 0.000 0.000) 0.194 4.343 ( -2.267 0.000 0.000) 2.267 4.387 ( -2.001 0.000 0.000) 2.001 4.398 ( -2.253 0.000 0.000) 2.253 4.399 ( -4.447 0.000 0.000) 4.447 4.412 ( 3.679 0.000 0.000) 3.679 4.413 ( -2.618 0.000 0.000) 2.618 4.449 ( 2.558 0.000 0.000) 2.558 4.464 ( 2.452 0.000 0.000) 2.452 4.485 ( 3.070 0.000 0.000) 3.070 4.499 ( 0.178 0.000 0.000) 0.178 4.502 ( 0.480 0.000 0.000) 0.480 4.528 ( 0.355 0.000 0.000) 0.355 4.559 ( 0.777 0.000 0.000) 0.777 4.559 ( 1.310 0.000 0.000) 1.310 4.575 ( 1.998 0.000 0.000) 1.998 4.589 ( 3.888 0.000 0.000) 3.888 4.600 ( -1.306 0.000 0.000) 1.306 4.612 ( -0.273 0.000 0.000) 0.273 4.643 ( 3.602 0.000 0.000) 3.602 4.657 ( 3.205 0.000 0.000) 3.205 4.664 ( 1.053 0.000 0.000) 1.053 4.667 ( -0.739 0.000 0.000) 0.739 4.678 ( -1.694 0.000 0.000) 1.694 4.680 ( -3.248 0.000 0.000) 3.248 4.682 ( -1.223 0.000 0.000) 1.223 4.711 ( -0.527 0.000 0.000) 0.527 4.721 ( -0.490 0.000 0.000) 0.490 4.736 ( -1.007 0.000 0.000) 1.007 4.798 ( 0.359 0.000 0.000) 0.359 4.802 ( 1.844 0.000 0.000) 1.844 4.809 ( -0.889 0.000 0.000) 0.889 4.860 ( -3.431 0.000 0.000) 3.431 4.894 ( -0.312 0.000 0.000) 0.312 4.910 ( -1.097 0.000 0.000) 1.097 4.956 ( -3.864 0.000 0.000) 3.864 4.979 ( -7.268 0.000 0.000) 7.268 5.006 ( 1.677 0.000 0.000) 1.677 5.057 ( 0.785 0.000 0.000) 0.785 5.076 ( 1.999 0.000 0.000) 1.999 5.079 ( 3.163 0.000 0.000) 3.163 5.083 ( -1.963 0.000 0.000) 1.963 5.102 ( -5.748 0.000 0.000) 5.748 5.108 ( -0.356 0.000 0.000) 0.356 5.184 ( -3.418 0.000 0.000) 3.418 5.187 ( -0.437 0.000 0.000) 0.437 5.205 ( 0.336 0.000 0.000) 0.336 5.251 ( -0.663 0.000 0.000) 0.663 5.288 ( -2.748 0.000 0.000) 2.748 5.304 ( 0.440 0.000 0.000) 0.440 5.377 ( 2.594 0.000 0.000) 2.594 5.387 ( 1.700 0.000 0.000) 1.700 5.389 ( -3.616 0.000 0.000) 3.616 5.434 ( -2.526 0.000 0.000) 2.526 5.466 ( -0.029 0.000 0.000) 0.029 5.484 ( -0.993 0.000 0.000) 0.993 5.505 ( -2.106 0.000 0.000) 2.106 5.507 ( -2.262 0.000 0.000) 2.262 5.522 ( -3.331 0.000 0.000) 3.331 5.535 ( -2.293 0.000 0.000) 2.293 5.550 ( -2.394 0.000 0.000) 2.394 5.568 ( -2.601 0.000 0.000) 2.601 5.585 ( 0.876 0.000 0.000) 0.876 5.660 ( -3.415 0.000 0.000) 3.415 5.701 ( -3.639 0.000 0.000) 3.639 5.711 ( -2.611 0.000 0.000) 2.611 5.719 ( -1.421 0.000 0.000) 1.421 5.742 ( -2.937 0.000 0.000) 2.937 5.742 ( -4.204 0.000 0.000) 4.204 5.757 ( -4.156 0.000 0.000) 4.156 ======================= Grid point 3 (4/16) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-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 2.84e-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 2.84e-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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 11.999 0.000 0.000) 11.999 0.830 ( 10.974 0.000 0.000) 10.974 0.861 ( 8.337 0.000 0.000) 8.337 0.947 ( 0.822 0.000 0.000) 0.822 0.964 ( -10.281 0.000 0.000) 10.281 1.005 ( 7.986 0.000 0.000) 7.986 1.012 ( -4.009 0.000 0.000) 4.009 1.043 ( 4.544 0.000 0.000) 4.544 1.067 ( 3.043 0.000 0.000) 3.043 1.111 ( -1.891 0.000 0.000) 1.891 1.138 ( -1.223 0.000 0.000) 1.223 1.152 ( -2.060 0.000 0.000) 2.060 1.157 ( -2.657 0.000 0.000) 2.657 1.206 ( 0.859 0.000 0.000) 0.859 1.210 ( -5.142 0.000 0.000) 5.142 1.228 ( -0.765 0.000 0.000) 0.765 1.243 ( 0.676 0.000 0.000) 0.676 1.289 ( -2.734 0.000 0.000) 2.734 1.333 ( 0.787 0.000 0.000) 0.787 1.337 ( 1.861 0.000 0.000) 1.861 1.371 ( 4.436 0.000 0.000) 4.436 1.371 ( 4.208 0.000 0.000) 4.208 1.385 ( 4.317 0.000 0.000) 4.317 1.387 ( 4.512 0.000 0.000) 4.512 1.432 ( -1.120 0.000 0.000) 1.120 1.437 ( 6.101 0.000 0.000) 6.101 1.457 ( -1.700 0.000 0.000) 1.700 1.462 ( 4.300 0.000 0.000) 4.300 1.508 ( 3.077 0.000 0.000) 3.077 1.514 ( 4.384 0.000 0.000) 4.384 1.521 ( 4.572 0.000 0.000) 4.572 1.522 ( 1.847 0.000 0.000) 1.847 1.549 ( 5.154 0.000 0.000) 5.154 1.566 ( 0.229 0.000 0.000) 0.229 1.566 ( 0.884 0.000 0.000) 0.884 1.577 ( 1.898 0.000 0.000) 1.898 1.590 ( -1.943 0.000 0.000) 1.943 1.598 ( 2.128 0.000 0.000) 2.128 1.605 ( 1.790 0.000 0.000) 1.790 1.608 ( -2.233 0.000 0.000) 2.233 1.626 ( 3.707 0.000 0.000) 3.707 1.628 ( 5.456 0.000 0.000) 5.456 1.635 ( 1.255 0.000 0.000) 1.255 1.649 ( -0.159 0.000 0.000) 0.159 1.679 ( -2.716 0.000 0.000) 2.716 1.682 ( 1.055 0.000 0.000) 1.055 1.700 ( 0.797 0.000 0.000) 0.797 1.725 ( 0.480 0.000 0.000) 0.480 1.733 ( 0.381 0.000 0.000) 0.381 1.739 ( 4.399 0.000 0.000) 4.399 1.739 ( -0.776 0.000 0.000) 0.776 1.743 ( -1.515 0.000 0.000) 1.515 1.748 ( -0.690 0.000 0.000) 0.690 1.766 ( -1.575 0.000 0.000) 1.575 1.787 ( 3.258 0.000 0.000) 3.258 1.792 ( -0.155 0.000 0.000) 0.155 1.804 ( -1.840 0.000 0.000) 1.840 1.810 ( -5.030 0.000 0.000) 5.030 1.828 ( 4.052 0.000 0.000) 4.052 1.843 ( -1.672 0.000 0.000) 1.672 1.845 ( -2.743 0.000 0.000) 2.743 1.862 ( 1.205 0.000 0.000) 1.205 1.881 ( 2.428 0.000 0.000) 2.428 1.887 ( -0.748 0.000 0.000) 0.748 1.893 ( 0.533 0.000 0.000) 0.533 1.908 ( -1.405 0.000 0.000) 1.405 1.947 ( -3.440 0.000 0.000) 3.440 1.971 ( -4.966 0.000 0.000) 4.966 1.987 ( 0.466 0.000 0.000) 0.466 1.988 ( -0.674 0.000 0.000) 0.674 2.017 ( -2.458 0.000 0.000) 2.458 2.040 ( -3.824 0.000 0.000) 3.824 2.043 ( -1.246 0.000 0.000) 1.246 2.065 ( -3.660 0.000 0.000) 3.660 2.088 ( -0.972 0.000 0.000) 0.972 2.096 ( -1.456 0.000 0.000) 1.456 2.146 ( 0.690 0.000 0.000) 0.690 2.148 ( -0.749 0.000 0.000) 0.749 2.174 ( -2.977 0.000 0.000) 2.977 2.187 ( -2.103 0.000 0.000) 2.103 2.218 ( 2.177 0.000 0.000) 2.177 2.245 ( -0.215 0.000 0.000) 0.215 2.246 ( 0.421 0.000 0.000) 0.421 2.249 ( -0.998 0.000 0.000) 0.998 2.279 ( -1.981 0.000 0.000) 1.981 2.287 ( -1.896 0.000 0.000) 1.896 2.325 ( -0.020 0.000 0.000) 0.020 2.330 ( -0.279 0.000 0.000) 0.279 2.470 ( -0.095 0.000 0.000) 0.095 2.475 ( 1.208 0.000 0.000) 1.208 2.493 ( -2.474 0.000 0.000) 2.474 2.505 ( -1.848 0.000 0.000) 1.848 2.534 ( 0.622 0.000 0.000) 0.622 2.560 ( -1.913 0.000 0.000) 1.913 2.589 ( -0.209 0.000 0.000) 0.209 2.599 ( -1.467 0.000 0.000) 1.467 2.632 ( -0.351 0.000 0.000) 0.351 2.638 ( -0.993 0.000 0.000) 0.993 2.656 ( -0.062 0.000 0.000) 0.062 2.676 ( -1.890 0.000 0.000) 1.890 2.804 ( 0.283 0.000 0.000) 0.283 2.814 ( -0.394 0.000 0.000) 0.394 2.857 ( 1.577 0.000 0.000) 1.577 2.873 ( 0.086 0.000 0.000) 0.086 2.918 ( 0.436 0.000 0.000) 0.436 2.931 ( -1.210 0.000 0.000) 1.210 2.957 ( 2.007 0.000 0.000) 2.007 2.979 ( 0.040 0.000 0.000) 0.040 2.991 ( 0.682 0.000 0.000) 0.682 3.012 ( -1.626 0.000 0.000) 1.626 3.041 ( 3.186 0.000 0.000) 3.186 3.075 ( 1.822 0.000 0.000) 1.822 3.075 ( 1.331 0.000 0.000) 1.331 3.086 ( -1.112 0.000 0.000) 1.112 3.107 ( 1.820 0.000 0.000) 1.820 3.111 ( 0.860 0.000 0.000) 0.860 3.125 ( 0.133 0.000 0.000) 0.133 3.145 ( -1.129 0.000 0.000) 1.129 3.148 ( 0.010 0.000 0.000) 0.010 3.162 ( -1.515 0.000 0.000) 1.515 3.375 ( -0.694 0.000 0.000) 0.694 3.383 ( -1.429 0.000 0.000) 1.429 3.390 ( 0.004 0.000 0.000) 0.004 3.396 ( 0.222 0.000 0.000) 0.222 3.402 ( -1.187 0.000 0.000) 1.187 3.414 ( -1.372 0.000 0.000) 1.372 3.491 ( -0.909 0.000 0.000) 0.909 3.495 ( -0.806 0.000 0.000) 0.806 3.515 ( -0.524 0.000 0.000) 0.524 3.524 ( -1.638 0.000 0.000) 1.638 3.527 ( 0.052 0.000 0.000) 0.052 3.533 ( -0.108 0.000 0.000) 0.108 3.619 ( -0.179 0.000 0.000) 0.179 3.630 ( -1.296 0.000 0.000) 1.296 3.632 ( 1.151 0.000 0.000) 1.151 3.674 ( -2.452 0.000 0.000) 2.452 3.676 ( 0.492 0.000 0.000) 0.492 3.682 ( 0.543 0.000 0.000) 0.543 3.711 ( -1.664 0.000 0.000) 1.664 3.711 ( -2.793 0.000 0.000) 2.793 3.723 ( -1.589 0.000 0.000) 1.589 3.734 ( -1.772 0.000 0.000) 1.772 3.752 ( -0.071 0.000 0.000) 0.071 3.760 ( -0.544 0.000 0.000) 0.544 3.787 ( 0.075 0.000 0.000) 0.075 3.796 ( -0.689 0.000 0.000) 0.689 3.822 ( 0.678 0.000 0.000) 0.678 3.828 ( -0.392 0.000 0.000) 0.392 3.836 ( -0.791 0.000 0.000) 0.791 3.850 ( -0.964 0.000 0.000) 0.964 3.869 ( 1.423 0.000 0.000) 1.423 3.890 ( -0.391 0.000 0.000) 0.391 3.902 ( -0.017 0.000 0.000) 0.017 3.916 ( -1.021 0.000 0.000) 1.021 3.927 ( 0.343 0.000 0.000) 0.343 3.934 ( -0.229 0.000 0.000) 0.229 3.954 ( 0.739 0.000 0.000) 0.739 3.967 ( -0.531 0.000 0.000) 0.531 3.984 ( 0.856 0.000 0.000) 0.856 3.997 ( -0.701 0.000 0.000) 0.701 4.154 ( 5.534 0.000 0.000) 5.534 4.171 ( 3.894 0.000 0.000) 3.894 4.221 ( 4.693 0.000 0.000) 4.693 4.240 ( -2.506 0.000 0.000) 2.506 4.245 ( 3.161 0.000 0.000) 3.161 4.266 ( 0.857 0.000 0.000) 0.857 4.271 ( -3.819 0.000 0.000) 3.819 4.277 ( 1.931 0.000 0.000) 1.931 4.292 ( -3.887 0.000 0.000) 3.887 4.294 ( -2.716 0.000 0.000) 2.716 4.299 ( 0.938 0.000 0.000) 0.938 4.313 ( -2.669 0.000 0.000) 2.669 4.336 ( 0.959 0.000 0.000) 0.959 4.336 ( -2.956 0.000 0.000) 2.956 4.342 ( -4.187 0.000 0.000) 4.187 4.353 ( -1.038 0.000 0.000) 1.038 4.482 ( 2.966 0.000 0.000) 2.966 4.500 ( 2.748 0.000 0.000) 2.748 4.502 ( 1.998 0.000 0.000) 1.998 4.509 ( -0.227 0.000 0.000) 0.227 4.513 ( 0.697 0.000 0.000) 0.697 4.529 ( 0.080 0.000 0.000) 0.080 4.555 ( -2.468 0.000 0.000) 2.468 4.562 ( 4.100 0.000 0.000) 4.100 4.581 ( -3.960 0.000 0.000) 3.960 4.585 ( 1.142 0.000 0.000) 1.142 4.590 ( 1.064 0.000 0.000) 1.064 4.606 ( 0.822 0.000 0.000) 0.822 4.616 ( -0.681 0.000 0.000) 0.681 4.636 ( -2.989 0.000 0.000) 2.989 4.647 ( -1.220 0.000 0.000) 1.220 4.649 ( -1.429 0.000 0.000) 1.429 4.662 ( 2.849 0.000 0.000) 2.849 4.666 ( -0.029 0.000 0.000) 0.029 4.672 ( 0.035 0.000 0.000) 0.035 4.710 ( -1.730 0.000 0.000) 1.730 4.713 ( 3.192 0.000 0.000) 3.192 4.760 ( 3.659 0.000 0.000) 3.659 4.761 ( 3.449 0.000 0.000) 3.449 4.784 ( -2.536 0.000 0.000) 2.536 4.805 ( -2.000 0.000 0.000) 2.000 4.805 ( 1.003 0.000 0.000) 1.003 4.838 ( 1.723 0.000 0.000) 1.723 4.840 ( -5.315 0.000 0.000) 5.315 4.866 ( -4.458 0.000 0.000) 4.458 4.876 ( -2.184 0.000 0.000) 2.184 4.913 ( 2.274 0.000 0.000) 2.274 4.981 ( -4.563 0.000 0.000) 4.563 5.037 ( 1.511 0.000 0.000) 1.511 5.067 ( -1.433 0.000 0.000) 1.433 5.080 ( 1.400 0.000 0.000) 1.400 5.101 ( -0.564 0.000 0.000) 0.564 5.119 ( 1.961 0.000 0.000) 1.961 5.143 ( 2.806 0.000 0.000) 2.806 5.148 ( -1.171 0.000 0.000) 1.171 5.179 ( -0.873 0.000 0.000) 0.873 5.219 ( 1.057 0.000 0.000) 1.057 5.245 ( -1.605 0.000 0.000) 1.605 5.255 ( 1.359 0.000 0.000) 1.359 5.310 ( -3.921 0.000 0.000) 3.921 5.325 ( 1.830 0.000 0.000) 1.830 5.376 ( -3.083 0.000 0.000) 3.083 5.425 ( 2.022 0.000 0.000) 2.022 5.427 ( 1.859 0.000 0.000) 1.859 5.442 ( -0.202 0.000 0.000) 0.202 5.456 ( -2.471 0.000 0.000) 2.471 5.465 ( -1.986 0.000 0.000) 1.986 5.474 ( 0.949 0.000 0.000) 0.949 5.485 ( -2.641 0.000 0.000) 2.641 5.504 ( -2.037 0.000 0.000) 2.037 5.518 ( 0.580 0.000 0.000) 0.580 5.531 ( -1.043 0.000 0.000) 1.043 5.607 ( 1.387 0.000 0.000) 1.387 5.624 ( 0.132 0.000 0.000) 0.132 5.642 ( -2.261 0.000 0.000) 2.261 5.662 ( -3.292 0.000 0.000) 3.292 5.679 ( -0.443 0.000 0.000) 0.443 5.693 ( -1.748 0.000 0.000) 1.748 5.700 ( -0.531 0.000 0.000) 0.531 5.706 ( -1.233 0.000 0.000) 1.233 ======================= Grid point 7 (5/16) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-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 2.84e-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 2.84e-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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 8 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 0.000 -13.118 0.000) 13.118 0.325 ( 0.000 13.118 0.000) 13.118 0.374 ( 0.000 -14.063 0.000) 14.063 0.374 ( 0.000 14.063 0.000) 14.063 0.659 ( 0.000 -21.972 0.000) 21.972 0.659 ( 0.000 21.972 0.000) 21.972 0.734 ( 0.000 -10.578 0.000) 10.578 0.734 ( 0.000 10.578 0.000) 10.578 0.801 ( 0.000 -6.535 0.000) 6.535 0.801 ( 0.000 6.535 0.000) 6.535 0.875 ( 0.000 -2.999 0.000) 2.999 0.875 ( 0.000 2.999 0.000) 2.999 0.928 ( 0.000 -2.315 0.000) 2.315 0.928 ( 0.000 2.315 0.000) 2.315 1.000 ( 0.000 -3.477 0.000) 3.477 1.000 ( 0.000 3.477 0.000) 3.477 1.065 ( 0.000 -2.226 0.000) 2.226 1.065 ( 0.000 2.226 0.000) 2.226 1.137 ( 0.000 -2.686 0.000) 2.686 1.137 ( 0.000 2.686 0.000) 2.686 1.195 ( 0.000 -5.048 0.000) 5.048 1.195 ( 0.000 5.048 0.000) 5.048 1.287 ( 0.000 -3.017 0.000) 3.017 1.287 ( 0.000 3.017 0.000) 3.017 1.348 ( 0.000 -4.507 0.000) 4.507 1.348 ( 0.000 4.507 0.000) 4.507 1.411 ( 0.000 -7.560 0.000) 7.560 1.411 ( 0.000 7.560 0.000) 7.560 1.453 ( 0.000 -1.999 0.000) 1.999 1.453 ( 0.000 1.999 0.000) 1.999 1.456 ( 0.000 -4.211 0.000) 4.211 1.456 ( 0.000 4.211 0.000) 4.211 1.492 ( 0.000 -0.622 0.000) 0.622 1.492 ( 0.000 0.622 0.000) 0.622 1.537 ( 0.000 -0.579 0.000) 0.579 1.537 ( 0.000 0.579 0.000) 0.579 1.565 ( 0.000 -0.932 0.000) 0.932 1.565 ( 0.000 0.932 0.000) 0.932 1.586 ( 0.000 -2.164 0.000) 2.164 1.586 ( 0.000 2.164 0.000) 2.164 1.603 ( 0.000 -0.262 0.000) 0.262 1.603 ( 0.000 0.262 0.000) 0.262 1.650 ( 0.000 -1.688 0.000) 1.688 1.650 ( 0.000 1.688 0.000) 1.688 1.654 ( 0.000 -1.227 0.000) 1.227 1.654 ( 0.000 1.227 0.000) 1.227 1.679 ( 0.000 -3.750 0.000) 3.750 1.679 ( 0.000 3.750 0.000) 3.750 1.747 ( 0.000 -1.192 0.000) 1.192 1.747 ( 0.000 1.192 0.000) 1.192 1.747 ( 0.000 -0.371 0.000) 0.371 1.747 ( 0.000 0.371 0.000) 0.371 1.791 ( 0.000 -2.670 0.000) 2.670 1.791 ( 0.000 2.670 0.000) 2.670 1.851 ( 0.000 -0.761 0.000) 0.761 1.851 ( 0.000 0.761 0.000) 0.761 1.874 ( 0.000 -3.661 0.000) 3.661 1.874 ( 0.000 3.661 0.000) 3.661 1.916 ( 0.000 -0.202 0.000) 0.202 1.916 ( 0.000 0.202 0.000) 0.202 1.972 ( 0.000 -1.178 0.000) 1.178 1.972 ( 0.000 1.178 0.000) 1.178 1.990 ( 0.000 -2.420 0.000) 2.420 1.990 ( 0.000 2.420 0.000) 2.420 2.011 ( 0.000 -1.171 0.000) 1.171 2.011 ( 0.000 1.171 0.000) 1.171 2.031 ( 0.000 -3.570 0.000) 3.570 2.031 ( 0.000 3.570 0.000) 3.570 2.080 ( 0.000 -2.498 0.000) 2.498 2.080 ( 0.000 1.253 0.000) 1.253 2.080 ( 0.000 -1.253 0.000) 1.253 2.080 ( 0.000 2.498 0.000) 2.498 2.153 ( 0.000 -1.661 0.000) 1.661 2.153 ( 0.000 1.661 0.000) 1.661 2.170 ( 0.000 -2.634 0.000) 2.634 2.170 ( 0.000 2.634 0.000) 2.634 2.210 ( 0.000 -0.661 0.000) 0.661 2.210 ( 0.000 0.661 0.000) 0.661 2.216 ( 0.000 -0.996 0.000) 0.996 2.216 ( 0.000 0.996 0.000) 0.996 2.221 ( 0.000 -1.611 0.000) 1.611 2.221 ( 0.000 1.611 0.000) 1.611 2.289 ( 0.000 -1.238 0.000) 1.238 2.289 ( 0.000 1.238 0.000) 1.238 2.355 ( 0.000 -0.477 0.000) 0.477 2.355 ( 0.000 0.477 0.000) 0.477 2.370 ( 0.000 -0.370 0.000) 0.370 2.370 ( 0.000 0.370 0.000) 0.370 2.392 ( 0.000 -0.434 0.000) 0.434 2.392 ( 0.000 0.434 0.000) 0.434 2.426 ( 0.000 -3.883 0.000) 3.883 2.426 ( 0.000 3.883 0.000) 3.883 2.482 ( 0.000 -1.616 0.000) 1.616 2.482 ( 0.000 1.616 0.000) 1.616 2.581 ( 0.000 -3.721 0.000) 3.721 2.581 ( 0.000 3.721 0.000) 3.721 2.714 ( 0.000 -0.861 0.000) 0.861 2.714 ( 0.000 0.861 0.000) 0.861 2.720 ( 0.000 -0.445 0.000) 0.445 2.720 ( 0.000 0.445 0.000) 0.445 2.749 ( 0.000 -1.409 0.000) 1.409 2.749 ( 0.000 1.409 0.000) 1.409 2.860 ( 0.000 -0.525 0.000) 0.525 2.860 ( 0.000 0.525 0.000) 0.525 2.899 ( 0.000 -3.269 0.000) 3.269 2.899 ( 0.000 3.269 0.000) 3.269 2.911 ( 0.000 -2.149 0.000) 2.149 2.911 ( 0.000 2.149 0.000) 2.149 2.938 ( 0.000 -2.335 0.000) 2.335 2.938 ( 0.000 2.335 0.000) 2.335 2.964 ( 0.000 -0.743 0.000) 0.743 2.964 ( 0.000 0.743 0.000) 0.743 3.027 ( 0.000 -0.805 0.000) 0.805 3.027 ( 0.000 0.805 0.000) 0.805 3.065 ( 0.000 -3.240 0.000) 3.240 3.065 ( 0.000 3.240 0.000) 3.240 3.143 ( 0.000 -1.272 0.000) 1.272 3.143 ( 0.000 1.272 0.000) 1.272 3.171 ( 0.000 -2.350 0.000) 2.350 3.171 ( 0.000 2.350 0.000) 2.350 3.407 ( 0.000 -0.025 0.000) 0.025 3.407 ( 0.000 0.025 0.000) 0.025 3.439 ( 0.000 -0.186 0.000) 0.186 3.439 ( 0.000 0.186 0.000) 0.186 3.489 ( 0.000 -0.688 0.000) 0.688 3.489 ( 0.000 0.688 0.000) 0.688 3.541 ( 0.000 -1.473 0.000) 1.473 3.541 ( 0.000 1.473 0.000) 1.473 3.548 ( 0.000 -2.638 0.000) 2.638 3.548 ( 0.000 2.638 0.000) 2.638 3.555 ( 0.000 -1.606 0.000) 1.606 3.555 ( 0.000 1.606 0.000) 1.606 3.643 ( 0.000 -1.398 0.000) 1.398 3.643 ( 0.000 1.398 0.000) 1.398 3.670 ( 0.000 -1.600 0.000) 1.600 3.670 ( 0.000 1.600 0.000) 1.600 3.702 ( 0.000 -2.311 0.000) 2.311 3.702 ( 0.000 2.311 0.000) 2.311 3.755 ( 0.000 -0.022 0.000) 0.022 3.755 ( 0.000 0.022 0.000) 0.022 3.774 ( 0.000 -0.743 0.000) 0.743 3.774 ( 0.000 0.743 0.000) 0.743 3.804 ( 0.000 -0.193 0.000) 0.193 3.804 ( 0.000 0.193 0.000) 0.193 3.821 ( 0.000 -0.647 0.000) 0.647 3.821 ( 0.000 0.647 0.000) 0.647 3.840 ( 0.000 -0.465 0.000) 0.465 3.840 ( 0.000 0.465 0.000) 0.465 3.858 ( 0.000 -0.493 0.000) 0.493 3.858 ( 0.000 0.493 0.000) 0.493 3.923 ( 0.000 -0.222 0.000) 0.222 3.923 ( 0.000 0.222 0.000) 0.222 3.946 ( 0.000 -0.680 0.000) 0.680 3.946 ( 0.000 0.680 0.000) 0.680 3.975 ( 0.000 -3.309 0.000) 3.309 3.975 ( 0.000 3.309 0.000) 3.309 3.979 ( 0.000 -1.040 0.000) 1.040 3.979 ( 0.000 1.040 0.000) 1.040 4.068 ( 0.000 -4.270 0.000) 4.270 4.068 ( 0.000 4.270 0.000) 4.270 4.090 ( 0.000 -0.624 0.000) 0.624 4.090 ( 0.000 0.624 0.000) 0.624 4.134 ( 0.000 -0.786 0.000) 0.786 4.134 ( 0.000 0.786 0.000) 0.786 4.266 ( 0.000 -0.403 0.000) 0.403 4.266 ( 0.000 0.403 0.000) 0.403 4.279 ( 0.000 -0.190 0.000) 0.190 4.279 ( 0.000 0.190 0.000) 0.190 4.289 ( 0.000 -0.992 0.000) 0.992 4.289 ( 0.000 0.992 0.000) 0.992 4.338 ( 0.000 -1.353 0.000) 1.353 4.338 ( 0.000 1.353 0.000) 1.353 4.346 ( 0.000 -1.051 0.000) 1.051 4.346 ( 0.000 1.051 0.000) 1.051 4.386 ( 0.000 -1.596 0.000) 1.596 4.386 ( 0.000 1.596 0.000) 1.596 4.400 ( 0.000 -1.175 0.000) 1.175 4.400 ( 0.000 1.175 0.000) 1.175 4.440 ( 0.000 -0.550 0.000) 0.550 4.440 ( 0.000 0.550 0.000) 0.550 4.470 ( 0.000 -2.569 0.000) 2.569 4.470 ( 0.000 2.569 0.000) 2.569 4.503 ( 0.000 -0.614 0.000) 0.614 4.503 ( 0.000 0.614 0.000) 0.614 4.514 ( 0.000 -0.184 0.000) 0.184 4.514 ( 0.000 0.184 0.000) 0.184 4.598 ( 0.000 -2.359 0.000) 2.359 4.598 ( 0.000 2.359 0.000) 2.359 4.602 ( 0.000 -0.639 0.000) 0.639 4.602 ( 0.000 0.639 0.000) 0.639 4.625 ( 0.000 -0.798 0.000) 0.798 4.625 ( 0.000 0.798 0.000) 0.798 4.710 ( 0.000 -0.859 0.000) 0.859 4.710 ( 0.000 0.859 0.000) 0.859 4.717 ( 0.000 -0.727 0.000) 0.727 4.717 ( 0.000 0.727 0.000) 0.727 4.743 ( 0.000 -0.335 0.000) 0.335 4.743 ( 0.000 0.335 0.000) 0.335 4.800 ( 0.000 -3.690 0.000) 3.690 4.800 ( 0.000 3.690 0.000) 3.690 4.928 ( 0.000 -0.381 0.000) 0.381 4.928 ( 0.000 0.381 0.000) 0.381 4.929 ( 0.000 -5.437 0.000) 5.437 4.929 ( 0.000 5.437 0.000) 5.437 4.947 ( 0.000 -1.146 0.000) 1.146 4.947 ( 0.000 1.146 0.000) 1.146 4.991 ( 0.000 -3.271 0.000) 3.271 4.991 ( 0.000 3.271 0.000) 3.271 5.070 ( 0.000 -2.602 0.000) 2.602 5.070 ( 0.000 2.602 0.000) 2.602 5.084 ( 0.000 -3.598 0.000) 3.598 5.084 ( 0.000 3.598 0.000) 3.598 5.121 ( 0.000 -1.065 0.000) 1.065 5.121 ( 0.000 1.065 0.000) 1.065 5.241 ( 0.000 -1.090 0.000) 1.090 5.241 ( 0.000 1.090 0.000) 1.090 5.324 ( 0.000 -0.974 0.000) 0.974 5.324 ( 0.000 0.974 0.000) 0.974 5.400 ( 0.000 -1.778 0.000) 1.778 5.400 ( 0.000 1.778 0.000) 1.778 5.441 ( 0.000 -0.012 0.000) 0.012 5.441 ( 0.000 0.012 0.000) 0.012 5.474 ( 0.000 -3.346 0.000) 3.346 5.474 ( 0.000 3.346 0.000) 3.346 5.492 ( 0.000 -0.245 0.000) 0.245 5.492 ( 0.000 0.245 0.000) 0.245 5.582 ( 0.000 -1.083 0.000) 1.083 5.582 ( 0.000 1.083 0.000) 1.083 5.605 ( 0.000 -0.558 0.000) 0.558 5.605 ( 0.000 0.558 0.000) 0.558 5.639 ( 0.000 -3.711 0.000) 3.711 5.639 ( 0.000 3.711 0.000) 3.711 5.697 ( 0.000 -1.121 0.000) 1.121 5.697 ( 0.000 1.121 0.000) 1.121 5.749 ( 0.000 -4.026 0.000) 4.026 5.749 ( 0.000 4.026 0.000) 4.026 5.834 ( 0.000 -0.306 0.000) 0.306 5.834 ( 0.000 0.306 0.000) 0.306 5.997 ( 0.000 -2.098 0.000) 2.098 5.997 ( 0.000 2.098 0.000) 2.098 ======================= Grid point 9 (6/16) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-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 2.84e-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 2.84e-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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 9.481 -9.129 0.000) 13.162 0.435 ( 9.481 9.129 0.000) 13.162 0.615 ( 11.318 -12.763 0.000) 17.058 0.615 ( 11.318 12.763 0.000) 17.058 0.722 ( 9.490 -0.668 0.000) 9.514 0.722 ( 9.490 0.668 0.000) 9.514 0.808 ( 9.689 -0.662 0.000) 9.712 0.808 ( 9.689 0.662 0.000) 9.712 0.935 ( 7.933 -1.388 0.000) 8.054 0.935 ( 7.933 1.388 0.000) 8.054 0.938 ( 6.376 -0.026 0.000) 6.376 0.938 ( 6.376 0.026 0.000) 6.376 0.968 ( 6.491 -0.007 0.000) 6.491 0.968 ( 6.491 0.007 0.000) 6.491 1.051 ( 5.197 -1.652 0.000) 5.454 1.051 ( 5.197 1.652 0.000) 5.454 1.106 ( 4.041 -1.311 0.000) 4.249 1.106 ( 4.041 1.311 0.000) 4.249 1.191 ( 4.135 -1.052 0.000) 4.266 1.191 ( 4.135 1.052 0.000) 4.266 1.223 ( 2.762 -3.652 0.000) 4.579 1.223 ( 2.762 3.652 0.000) 4.579 1.297 ( 0.781 -2.973 0.000) 3.074 1.297 ( 0.781 2.973 0.000) 3.074 1.353 ( -0.260 -2.995 0.000) 3.006 1.353 ( -0.260 2.995 0.000) 3.006 1.400 ( -1.717 -0.461 0.000) 1.777 1.400 ( -1.717 0.461 0.000) 1.777 1.427 ( -1.560 -1.453 0.000) 2.132 1.427 ( -1.560 1.453 0.000) 2.132 1.453 ( -0.142 -1.106 0.000) 1.115 1.453 ( -0.142 1.106 0.000) 1.115 1.497 ( 0.077 -0.124 0.000) 0.145 1.497 ( 0.077 0.124 0.000) 0.145 1.519 ( -0.470 -0.375 0.000) 0.601 1.519 ( -0.470 0.375 0.000) 0.601 1.532 ( -3.160 -2.185 0.000) 3.842 1.532 ( -3.160 2.185 0.000) 3.842 1.592 ( 0.518 -2.227 0.000) 2.287 1.592 ( 0.518 2.227 0.000) 2.287 1.619 ( 1.253 -0.007 0.000) 1.253 1.619 ( 1.253 0.007 0.000) 1.253 1.641 ( -0.024 -0.743 0.000) 0.743 1.641 ( -0.024 0.743 0.000) 0.743 1.665 ( 0.428 -1.716 0.000) 1.769 1.665 ( 0.428 1.716 0.000) 1.769 1.676 ( 0.429 -3.923 0.000) 3.946 1.676 ( 0.429 3.923 0.000) 3.946 1.738 ( -0.509 -0.026 0.000) 0.510 1.738 ( -0.509 0.026 0.000) 0.510 1.768 ( 0.630 -1.334 0.000) 1.475 1.768 ( 0.630 1.334 0.000) 1.475 1.784 ( -0.776 -2.085 0.000) 2.225 1.784 ( -0.776 2.085 0.000) 2.225 1.812 ( -2.522 -0.071 0.000) 2.523 1.812 ( -2.522 0.071 0.000) 2.523 1.874 ( -0.532 -1.970 0.000) 2.041 1.874 ( -0.532 1.970 0.000) 2.041 1.894 ( -1.851 -0.426 0.000) 1.899 1.894 ( -1.851 0.426 0.000) 1.899 1.932 ( -2.930 -1.014 0.000) 3.100 1.932 ( -2.930 1.014 0.000) 3.100 1.971 ( -1.141 -1.386 0.000) 1.795 1.971 ( -1.141 1.386 0.000) 1.795 1.997 ( -2.659 -1.369 0.000) 2.991 1.997 ( -2.659 1.369 0.000) 2.991 2.005 ( -1.482 -2.078 0.000) 2.553 2.005 ( -1.482 2.078 0.000) 2.553 2.082 ( -0.424 -1.624 0.000) 1.678 2.082 ( -0.424 1.624 0.000) 1.678 2.097 ( 0.160 -0.003 0.000) 0.160 2.097 ( 0.160 0.003 0.000) 0.160 2.131 ( -1.299 -0.008 0.000) 1.299 2.131 ( -1.299 0.008 0.000) 1.299 2.188 ( -1.591 -0.026 0.000) 1.591 2.188 ( -1.591 0.026 0.000) 1.591 2.205 ( -0.873 -0.897 0.000) 1.251 2.205 ( -0.873 0.897 0.000) 1.251 2.228 ( 0.272 -0.590 0.000) 0.650 2.228 ( 0.272 0.590 0.000) 0.650 2.237 ( 1.347 -0.213 0.000) 1.364 2.237 ( 1.347 0.213 0.000) 1.364 2.273 ( -1.265 -0.137 0.000) 1.273 2.273 ( -1.265 0.137 0.000) 1.273 2.329 ( -1.646 -0.374 0.000) 1.688 2.329 ( -1.646 0.374 0.000) 1.688 2.362 ( -0.099 -0.537 0.000) 0.546 2.362 ( -0.099 0.537 0.000) 0.546 2.433 ( 2.732 -0.535 0.000) 2.784 2.433 ( 2.732 0.535 0.000) 2.784 2.515 ( 4.623 -0.569 0.000) 4.657 2.515 ( 4.623 0.569 0.000) 4.657 2.528 ( 3.293 -1.822 0.000) 3.764 2.528 ( 3.293 1.822 0.000) 3.764 2.573 ( -0.366 -3.432 0.000) 3.451 2.573 ( -0.366 3.432 0.000) 3.451 2.694 ( -1.700 -0.114 0.000) 1.704 2.694 ( -1.700 0.114 0.000) 1.704 2.717 ( -0.295 -0.263 0.000) 0.396 2.717 ( -0.295 0.263 0.000) 0.396 2.810 ( 4.199 -0.687 0.000) 4.255 2.810 ( 4.199 0.687 0.000) 4.255 2.854 ( -0.281 -0.167 0.000) 0.327 2.854 ( -0.281 0.167 0.000) 0.327 2.869 ( -1.092 -0.957 0.000) 1.452 2.869 ( -1.092 0.957 0.000) 1.452 2.883 ( -1.404 -0.611 0.000) 1.531 2.883 ( -1.404 0.611 0.000) 1.531 2.953 ( 2.499 -1.602 0.000) 2.968 2.953 ( 2.499 1.602 0.000) 2.968 3.026 ( 2.583 -1.531 0.000) 3.003 3.026 ( 2.583 1.531 0.000) 3.003 3.029 ( 0.624 -3.019 0.000) 3.083 3.029 ( 0.624 3.019 0.000) 3.083 3.079 ( 0.272 -0.001 0.000) 0.272 3.079 ( 0.272 0.001 0.000) 0.272 3.149 ( -0.227 -0.304 0.000) 0.379 3.149 ( -0.227 0.304 0.000) 0.379 3.164 ( 0.139 -0.132 0.000) 0.192 3.164 ( 0.139 0.132 0.000) 0.192 3.419 ( 0.347 -0.176 0.000) 0.389 3.419 ( 0.347 0.176 0.000) 0.389 3.434 ( -1.161 -0.100 0.000) 1.165 3.434 ( -1.161 0.100 0.000) 1.165 3.488 ( 0.273 -0.199 0.000) 0.338 3.488 ( 0.273 0.199 0.000) 0.338 3.517 ( -0.947 -1.144 0.000) 1.485 3.517 ( -0.947 1.144 0.000) 1.485 3.544 ( -0.549 -3.774 0.000) 3.814 3.544 ( -0.549 3.774 0.000) 3.814 3.559 ( -0.185 -0.023 0.000) 0.186 3.559 ( -0.185 0.023 0.000) 0.186 3.639 ( -0.624 -1.279 0.000) 1.423 3.639 ( -0.624 1.279 0.000) 1.423 3.677 ( -0.200 -1.283 0.000) 1.299 3.677 ( -0.200 1.283 0.000) 1.299 3.703 ( 0.329 -2.549 0.000) 2.570 3.703 ( 0.329 2.549 0.000) 2.570 3.755 ( -0.059 -0.002 0.000) 0.059 3.755 ( -0.059 0.002 0.000) 0.059 3.767 ( -0.464 -0.881 0.000) 0.996 3.767 ( -0.464 0.881 0.000) 0.996 3.814 ( 0.249 -0.298 0.000) 0.389 3.814 ( 0.249 0.298 0.000) 0.389 3.826 ( -0.677 -0.188 0.000) 0.703 3.826 ( -0.677 0.188 0.000) 0.703 3.833 ( 0.677 -0.176 0.000) 0.700 3.833 ( 0.677 0.176 0.000) 0.700 3.866 ( -0.700 -1.188 0.000) 1.379 3.866 ( -0.700 1.188 0.000) 1.379 3.908 ( -1.431 -0.138 0.000) 1.438 3.908 ( -1.431 0.138 0.000) 1.438 3.928 ( -0.862 -0.149 0.000) 0.875 3.928 ( -0.862 0.149 0.000) 0.875 3.958 ( -1.609 -0.202 0.000) 1.622 3.958 ( -1.609 0.202 0.000) 1.622 3.974 ( -0.343 -1.082 0.000) 1.135 3.974 ( -0.343 1.082 0.000) 1.135 4.043 ( -1.896 -2.725 0.000) 3.320 4.043 ( -1.896 2.725 0.000) 3.320 4.103 ( -0.393 -0.188 0.000) 0.436 4.103 ( -0.393 0.188 0.000) 0.436 4.128 ( 0.958 -1.890 0.000) 2.119 4.128 ( 0.958 1.890 0.000) 2.119 4.258 ( -0.559 -0.283 0.000) 0.626 4.258 ( -0.559 0.283 0.000) 0.626 4.276 ( -0.288 -0.446 0.000) 0.530 4.276 ( -0.288 0.446 0.000) 0.530 4.302 ( 1.234 -0.240 0.000) 1.257 4.302 ( 1.234 0.240 0.000) 1.257 4.330 ( 1.051 -0.018 0.000) 1.051 4.330 ( 1.051 0.018 0.000) 1.051 4.371 ( -0.955 -1.128 0.000) 1.478 4.371 ( -0.955 1.128 0.000) 1.478 4.412 ( 0.653 -0.398 0.000) 0.765 4.412 ( 0.653 0.398 0.000) 0.765 4.415 ( 3.634 -0.573 0.000) 3.678 4.415 ( 3.634 0.573 0.000) 3.678 4.435 ( -0.121 -0.333 0.000) 0.354 4.435 ( -0.121 0.333 0.000) 0.354 4.475 ( 0.498 -1.530 0.000) 1.609 4.475 ( 0.498 1.530 0.000) 1.609 4.529 ( 0.466 -0.019 0.000) 0.466 4.529 ( 0.466 0.019 0.000) 0.466 4.537 ( 1.806 -0.355 0.000) 1.840 4.537 ( 1.806 0.355 0.000) 1.840 4.568 ( 0.673 -0.616 0.000) 0.913 4.568 ( 0.673 0.616 0.000) 0.913 4.617 ( 0.345 -1.407 0.000) 1.449 4.617 ( 0.345 1.407 0.000) 1.449 4.634 ( 0.758 -0.001 0.000) 0.758 4.634 ( 0.758 0.001 0.000) 0.758 4.703 ( -0.674 -0.886 0.000) 1.113 4.703 ( -0.674 0.886 0.000) 1.113 4.718 ( -0.204 -0.749 0.000) 0.776 4.718 ( -0.204 0.749 0.000) 0.776 4.735 ( -0.621 -0.058 0.000) 0.624 4.735 ( -0.621 0.058 0.000) 0.624 4.798 ( -0.195 -2.737 0.000) 2.744 4.798 ( -0.195 2.737 0.000) 2.744 4.889 ( -2.848 -0.211 0.000) 2.856 4.889 ( -2.848 0.211 0.000) 2.856 4.916 ( -1.717 -2.543 0.000) 3.069 4.916 ( -1.717 2.543 0.000) 3.069 4.964 ( 0.658 -0.078 0.000) 0.663 4.964 ( 0.658 0.078 0.000) 0.663 5.005 ( 0.804 -3.505 0.000) 3.596 5.005 ( 0.804 3.505 0.000) 3.596 5.055 ( -2.814 -0.003 0.000) 2.814 5.055 ( -2.814 0.003 0.000) 2.814 5.069 ( -0.304 -3.699 0.000) 3.711 5.069 ( -0.304 3.699 0.000) 3.711 5.124 ( 0.262 -1.182 0.000) 1.211 5.124 ( 0.262 1.182 0.000) 1.211 5.220 ( -3.332 -0.785 0.000) 3.423 5.220 ( -3.332 0.785 0.000) 3.423 5.267 ( -5.941 -0.520 0.000) 5.963 5.267 ( -5.941 0.520 0.000) 5.963 5.342 ( 0.419 -0.033 0.000) 0.421 5.342 ( 0.419 0.033 0.000) 0.421 5.427 ( -2.544 -0.925 0.000) 2.707 5.427 ( -2.544 0.925 0.000) 2.707 5.462 ( -1.525 -1.658 0.000) 2.253 5.462 ( -1.525 1.658 0.000) 2.253 5.473 ( -1.012 -0.593 0.000) 1.173 5.473 ( -1.012 0.593 0.000) 1.173 5.566 ( -1.595 -1.063 0.000) 1.916 5.566 ( -1.595 1.063 0.000) 1.916 5.579 ( -3.634 -2.006 0.000) 4.151 5.579 ( -3.634 2.006 0.000) 4.151 5.594 ( -1.614 -0.136 0.000) 1.619 5.594 ( -1.614 0.136 0.000) 1.619 5.678 ( -1.707 -0.321 0.000) 1.737 5.678 ( -1.707 0.321 0.000) 1.737 5.712 ( -3.115 -4.415 0.000) 5.403 5.712 ( -3.115 4.415 0.000) 5.403 5.800 ( -2.994 -0.010 0.000) 2.994 5.800 ( -2.994 0.010 0.000) 2.994 5.865 ( -7.079 -1.775 0.000) 7.298 5.865 ( -7.079 1.775 0.000) 7.298 ======================= Grid point 11 (7/16) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-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 2.84e-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 2.84e-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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 11.232 -4.561 0.000) 12.123 0.648 ( 11.232 4.561 0.000) 12.123 0.750 ( 6.598 -9.395 0.000) 11.480 0.750 ( 6.598 9.395 0.000) 11.480 0.878 ( 6.689 -2.890 0.000) 7.287 0.878 ( 6.689 2.890 0.000) 7.287 0.994 ( 3.596 -1.476 0.000) 3.887 0.994 ( 3.596 1.476 0.000) 3.887 1.085 ( 4.135 -2.790 0.000) 4.988 1.085 ( 4.135 2.790 0.000) 4.988 1.144 ( 11.409 -0.828 0.000) 11.439 1.144 ( 11.409 0.828 0.000) 11.439 1.155 ( 7.095 -0.001 0.000) 7.095 1.155 ( 7.095 0.001 0.000) 7.095 1.200 ( 6.318 -0.140 0.000) 6.319 1.200 ( 6.318 0.140 0.000) 6.319 1.231 ( 9.026 -0.415 0.000) 9.036 1.231 ( 9.026 0.415 0.000) 9.036 1.256 ( 1.071 -1.166 0.000) 1.583 1.256 ( 1.071 1.166 0.000) 1.583 1.285 ( 4.596 -0.013 0.000) 4.596 1.285 ( 4.596 0.013 0.000) 4.596 1.312 ( -1.094 -0.940 0.000) 1.442 1.312 ( -1.094 0.940 0.000) 1.442 1.329 ( 2.904 -0.988 0.000) 3.068 1.329 ( 2.904 0.988 0.000) 3.068 1.374 ( 2.307 -2.914 0.000) 3.717 1.374 ( 2.307 2.914 0.000) 3.717 1.424 ( -1.199 -3.260 0.000) 3.474 1.424 ( -1.199 3.260 0.000) 3.474 1.437 ( 1.707 -0.458 0.000) 1.768 1.437 ( 1.707 0.458 0.000) 1.768 1.511 ( 0.840 -0.746 0.000) 1.123 1.511 ( 0.840 0.746 0.000) 1.123 1.519 ( 2.605 -1.464 0.000) 2.988 1.519 ( 2.605 1.464 0.000) 2.988 1.525 ( 2.109 -0.049 0.000) 2.110 1.525 ( 2.109 0.049 0.000) 2.110 1.599 ( -0.610 -0.162 0.000) 0.631 1.599 ( -0.610 0.162 0.000) 0.631 1.631 ( 1.059 -0.868 0.000) 1.369 1.631 ( 1.059 0.868 0.000) 1.369 1.653 ( 0.435 -0.343 0.000) 0.554 1.653 ( 0.435 0.343 0.000) 0.554 1.676 ( 0.073 -1.205 0.000) 1.207 1.676 ( 0.073 1.205 0.000) 1.207 1.708 ( -0.164 -2.482 0.000) 2.488 1.708 ( -0.164 2.482 0.000) 2.488 1.715 ( 0.936 -0.938 0.000) 1.325 1.715 ( 0.936 0.938 0.000) 1.325 1.741 ( 0.122 -1.531 0.000) 1.536 1.741 ( 0.122 1.531 0.000) 1.536 1.772 ( -1.968 -0.233 0.000) 1.982 1.772 ( -1.968 0.233 0.000) 1.982 1.786 ( -0.786 -0.072 0.000) 0.790 1.786 ( -0.786 0.072 0.000) 0.790 1.843 ( -3.016 -0.415 0.000) 3.044 1.843 ( -3.016 0.415 0.000) 3.044 1.865 ( 0.618 -1.629 0.000) 1.743 1.865 ( 0.618 1.629 0.000) 1.743 1.894 ( -1.507 -2.243 0.000) 2.703 1.894 ( -1.507 2.243 0.000) 2.703 1.915 ( -4.401 -4.161 0.000) 6.057 1.915 ( -4.401 4.161 0.000) 6.057 1.937 ( -3.535 -3.188 0.000) 4.761 1.937 ( -3.535 3.188 0.000) 4.761 1.983 ( -1.304 -3.114 0.000) 3.376 1.983 ( -1.304 3.114 0.000) 3.376 2.037 ( -2.415 -0.052 0.000) 2.415 2.037 ( -2.415 0.052 0.000) 2.415 2.090 ( -0.800 -0.432 0.000) 0.909 2.090 ( -0.800 0.432 0.000) 0.909 2.113 ( -1.520 -2.644 0.000) 3.050 2.113 ( -1.520 2.644 0.000) 3.050 2.152 ( -1.441 -1.753 0.000) 2.269 2.152 ( -1.441 1.753 0.000) 2.269 2.162 ( -3.083 -0.174 0.000) 3.088 2.162 ( -3.083 0.174 0.000) 3.088 2.191 ( -3.040 -1.913 0.000) 3.592 2.191 ( -3.040 1.913 0.000) 3.592 2.248 ( -0.437 -0.465 0.000) 0.638 2.248 ( -0.437 0.465 0.000) 0.638 2.250 ( -1.198 -1.531 0.000) 1.944 2.250 ( -1.198 1.531 0.000) 1.944 2.306 ( -0.708 -0.508 0.000) 0.872 2.306 ( -0.708 0.508 0.000) 0.872 2.361 ( -0.068 -0.589 0.000) 0.593 2.361 ( -0.068 0.589 0.000) 0.593 2.473 ( 0.885 -1.149 0.000) 1.450 2.473 ( 0.885 1.149 0.000) 1.450 2.526 ( -1.635 -1.220 0.000) 2.040 2.526 ( -1.635 1.220 0.000) 2.040 2.571 ( -0.025 -0.978 0.000) 0.978 2.571 ( -0.025 0.978 0.000) 0.978 2.588 ( 0.915 -0.732 0.000) 1.172 2.588 ( 0.915 0.732 0.000) 1.172 2.658 ( -1.423 -0.045 0.000) 1.424 2.658 ( -1.423 0.045 0.000) 1.424 2.696 ( -1.808 -1.532 0.000) 2.370 2.696 ( -1.808 1.532 0.000) 2.370 2.849 ( -0.223 -0.681 0.000) 0.716 2.849 ( -0.223 0.681 0.000) 0.716 2.864 ( 0.797 -1.122 0.000) 1.376 2.864 ( 0.797 1.122 0.000) 1.376 2.876 ( 1.010 -0.181 0.000) 1.026 2.876 ( 1.010 0.181 0.000) 1.026 2.896 ( 2.699 -1.993 0.000) 3.355 2.896 ( 2.699 1.993 0.000) 3.355 2.999 ( 1.619 -0.236 0.000) 1.636 2.999 ( 1.619 0.236 0.000) 1.636 3.043 ( 1.406 -2.196 0.000) 2.607 3.043 ( 1.406 2.196 0.000) 2.607 3.055 ( 0.706 -0.056 0.000) 0.709 3.055 ( 0.706 0.056 0.000) 0.709 3.090 ( 0.813 -0.045 0.000) 0.814 3.090 ( 0.813 0.045 0.000) 0.814 3.133 ( -0.581 -0.071 0.000) 0.585 3.133 ( -0.581 0.071 0.000) 0.585 3.167 ( -0.549 -0.032 0.000) 0.550 3.167 ( -0.549 0.032 0.000) 0.550 3.394 ( -2.022 -0.077 0.000) 2.023 3.394 ( -2.022 0.077 0.000) 2.023 3.416 ( -0.907 -0.258 0.000) 0.943 3.416 ( -0.907 0.258 0.000) 0.943 3.473 ( -1.413 -1.619 0.000) 2.149 3.473 ( -1.413 1.619 0.000) 2.149 3.500 ( -1.347 -1.028 0.000) 1.694 3.500 ( -1.347 1.028 0.000) 1.694 3.534 ( -0.937 -0.074 0.000) 0.940 3.534 ( -0.937 0.074 0.000) 0.940 3.549 ( -0.541 -0.274 0.000) 0.607 3.549 ( -0.541 0.274 0.000) 0.607 3.630 ( 0.112 -1.278 0.000) 1.283 3.630 ( 0.112 1.278 0.000) 1.283 3.657 ( -1.369 -0.209 0.000) 1.385 3.657 ( -1.369 0.209 0.000) 1.385 3.693 ( -1.226 -1.390 0.000) 1.853 3.693 ( -1.226 1.390 0.000) 1.853 3.748 ( -1.204 -0.000 0.000) 1.204 3.748 ( -1.204 0.000 0.000) 1.204 3.761 ( -0.130 -0.730 0.000) 0.742 3.761 ( -0.130 0.730 0.000) 0.742 3.797 ( -2.294 -0.220 0.000) 2.304 3.797 ( -2.294 0.220 0.000) 2.304 3.809 ( -2.644 -0.000 0.000) 2.644 3.809 ( -2.644 0.000 0.000) 2.644 3.819 ( -0.380 -0.105 0.000) 0.394 3.819 ( -0.380 0.105 0.000) 0.394 3.863 ( 1.112 -0.035 0.000) 1.112 3.863 ( 1.112 0.035 0.000) 1.112 3.891 ( 0.088 -1.509 0.000) 1.512 3.891 ( 0.088 1.509 0.000) 1.512 3.915 ( -0.668 -1.250 0.000) 1.417 3.915 ( -0.668 1.250 0.000) 1.417 3.932 ( -0.985 -0.054 0.000) 0.986 3.932 ( -0.985 0.054 0.000) 0.986 3.963 ( -0.525 -1.356 0.000) 1.454 3.963 ( -0.525 1.356 0.000) 1.454 4.005 ( -1.332 -1.951 0.000) 2.362 4.005 ( -1.332 1.951 0.000) 2.362 4.102 ( 1.272 -1.083 0.000) 1.671 4.102 ( 1.272 1.083 0.000) 1.671 4.162 ( 2.327 -2.270 0.000) 3.251 4.162 ( 2.327 2.270 0.000) 3.251 4.255 ( 0.161 -0.027 0.000) 0.163 4.255 ( 0.161 0.027 0.000) 0.163 4.275 ( -0.027 -0.225 0.000) 0.226 4.275 ( -0.027 0.225 0.000) 0.226 4.316 ( 0.192 -0.002 0.000) 0.192 4.316 ( 0.192 0.002 0.000) 0.192 4.334 ( -1.341 -0.454 0.000) 1.416 4.334 ( -1.341 0.454 0.000) 1.416 4.372 ( 0.094 -0.235 0.000) 0.254 4.372 ( 0.094 0.235 0.000) 0.254 4.394 ( -2.492 -0.305 0.000) 2.511 4.394 ( -2.492 0.305 0.000) 2.511 4.415 ( -0.281 -0.129 0.000) 0.309 4.415 ( -0.281 0.129 0.000) 0.309 4.486 ( 1.208 -1.013 0.000) 1.577 4.486 ( 1.208 1.013 0.000) 1.577 4.499 ( 3.159 -1.479 0.000) 3.488 4.499 ( 3.159 1.479 0.000) 3.488 4.521 ( 0.818 -0.227 0.000) 0.849 4.521 ( 0.818 0.227 0.000) 0.849 4.583 ( 2.151 -1.226 0.000) 2.475 4.583 ( 2.151 1.226 0.000) 2.475 4.601 ( 0.850 -1.865 0.000) 2.050 4.601 ( 0.850 1.865 0.000) 2.050 4.643 ( 0.961 -0.286 0.000) 1.003 4.643 ( 0.961 0.286 0.000) 1.003 4.647 ( 0.935 -0.028 0.000) 0.936 4.647 ( 0.935 0.028 0.000) 0.936 4.685 ( -0.991 -0.003 0.000) 0.991 4.685 ( -0.991 0.003 0.000) 0.991 4.707 ( 0.101 -1.113 0.000) 1.118 4.707 ( 0.101 1.113 0.000) 1.118 4.722 ( -0.661 -0.197 0.000) 0.690 4.722 ( -0.661 0.197 0.000) 0.690 4.797 ( -0.473 -1.043 0.000) 1.145 4.797 ( -0.473 1.043 0.000) 1.145 4.823 ( -2.965 -2.146 0.000) 3.660 4.823 ( -2.965 2.146 0.000) 3.660 4.862 ( -3.547 -0.350 0.000) 3.565 4.862 ( -3.547 0.350 0.000) 3.565 4.923 ( -3.571 -0.764 0.000) 3.652 4.923 ( -3.571 0.764 0.000) 3.652 4.988 ( -2.640 -5.076 0.000) 5.721 4.988 ( -2.640 5.076 0.000) 5.721 5.031 ( 1.088 -1.477 0.000) 1.834 5.031 ( 1.088 1.477 0.000) 1.834 5.075 ( 1.075 -0.177 0.000) 1.089 5.075 ( 1.075 0.177 0.000) 1.089 5.129 ( 0.216 -0.106 0.000) 0.240 5.129 ( 0.216 0.106 0.000) 0.240 5.158 ( -0.783 -0.079 0.000) 0.786 5.158 ( -0.783 0.079 0.000) 0.786 5.228 ( -0.498 -0.831 0.000) 0.969 5.228 ( -0.498 0.831 0.000) 0.969 5.339 ( -2.129 -1.461 0.000) 2.581 5.339 ( -2.129 1.461 0.000) 2.581 5.372 ( -1.829 -1.948 0.000) 2.672 5.372 ( -1.829 1.948 0.000) 2.672 5.421 ( -0.831 -1.251 0.000) 1.502 5.421 ( -0.831 1.251 0.000) 1.502 5.467 ( -0.452 -0.580 0.000) 0.735 5.467 ( -0.452 0.580 0.000) 0.735 5.508 ( -3.006 -0.353 0.000) 3.027 5.508 ( -3.006 0.353 0.000) 3.027 5.529 ( -2.204 -0.838 0.000) 2.358 5.529 ( -2.204 0.838 0.000) 2.358 5.561 ( -1.811 -0.191 0.000) 1.821 5.561 ( -1.811 0.191 0.000) 1.821 5.646 ( -1.195 -2.543 0.000) 2.810 5.646 ( -1.195 2.543 0.000) 2.810 5.657 ( -1.754 -0.185 0.000) 1.764 5.657 ( -1.754 0.185 0.000) 1.764 5.735 ( -3.191 -0.176 0.000) 3.196 5.735 ( -3.191 0.176 0.000) 3.196 5.757 ( -4.412 -0.735 0.000) 4.473 5.757 ( -4.412 0.735 0.000) 4.473 ======================= Grid point 13 (8/16) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-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 2.84e-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 2.84e-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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 7.955 -0.706 0.000) 7.986 0.850 ( 7.955 0.706 0.000) 7.986 0.898 ( 7.819 -1.894 0.000) 8.045 0.898 ( 7.819 1.894 0.000) 8.045 0.996 ( 4.015 -0.059 0.000) 4.015 0.996 ( 4.015 0.059 0.000) 4.015 1.061 ( 1.690 -2.628 0.000) 3.125 1.061 ( 1.690 2.628 0.000) 3.125 1.068 ( -5.028 -3.597 0.000) 6.182 1.068 ( -5.028 3.597 0.000) 6.182 1.124 ( -4.423 -0.134 0.000) 4.425 1.124 ( -4.423 0.134 0.000) 4.425 1.187 ( -0.256 -0.400 0.000) 0.475 1.187 ( -0.256 0.400 0.000) 0.475 1.216 ( -2.046 -1.929 0.000) 2.812 1.216 ( -2.046 1.929 0.000) 2.812 1.253 ( -1.727 -0.450 0.000) 1.785 1.253 ( -1.727 0.450 0.000) 1.785 1.336 ( 2.549 -0.090 0.000) 2.550 1.336 ( 2.549 0.090 0.000) 2.550 1.352 ( 3.841 -0.019 0.000) 3.841 1.352 ( 3.841 0.019 0.000) 3.841 1.388 ( 5.336 -0.011 0.000) 5.336 1.388 ( 5.336 0.011 0.000) 5.336 1.406 ( -0.252 -0.697 0.000) 0.742 1.406 ( -0.252 0.697 0.000) 0.742 1.453 ( 1.211 -0.259 0.000) 1.238 1.453 ( 1.211 0.259 0.000) 1.238 1.506 ( 3.269 -0.001 0.000) 3.269 1.506 ( 3.269 0.001 0.000) 3.269 1.544 ( 2.362 -0.916 0.000) 2.533 1.544 ( 2.362 0.916 0.000) 2.533 1.556 ( 5.562 -0.456 0.000) 5.581 1.556 ( 5.562 0.456 0.000) 5.581 1.575 ( 4.235 -0.138 0.000) 4.237 1.575 ( 4.235 0.138 0.000) 4.237 1.580 ( 2.061 -1.455 0.000) 2.523 1.580 ( 2.061 1.455 0.000) 2.523 1.601 ( -2.250 -0.136 0.000) 2.254 1.601 ( -2.250 0.136 0.000) 2.254 1.625 ( 1.461 -0.120 0.000) 1.466 1.625 ( 1.461 0.120 0.000) 1.466 1.661 ( 3.250 -1.139 0.000) 3.444 1.661 ( 3.250 1.139 0.000) 3.444 1.685 ( 0.999 -0.090 0.000) 1.003 1.685 ( 0.999 0.090 0.000) 1.003 1.715 ( -1.295 -0.489 0.000) 1.384 1.715 ( -1.295 0.489 0.000) 1.384 1.729 ( -1.261 -0.194 0.000) 1.275 1.729 ( -1.261 0.194 0.000) 1.275 1.737 ( -0.677 -1.317 0.000) 1.481 1.737 ( -0.677 1.317 0.000) 1.481 1.755 ( -0.097 -0.056 0.000) 0.112 1.755 ( -0.097 0.056 0.000) 0.112 1.796 ( 0.694 -0.243 0.000) 0.735 1.796 ( 0.694 0.243 0.000) 0.735 1.815 ( 1.840 -0.003 0.000) 1.840 1.815 ( 1.840 0.003 0.000) 1.840 1.834 ( -1.902 -4.017 0.000) 4.444 1.834 ( -1.902 4.017 0.000) 4.444 1.842 ( -2.537 -0.439 0.000) 2.574 1.842 ( -2.537 0.439 0.000) 2.574 1.866 ( -0.520 -2.016 0.000) 2.082 1.866 ( -0.520 2.016 0.000) 2.082 1.895 ( 0.708 -0.493 0.000) 0.862 1.895 ( 0.708 0.493 0.000) 0.862 1.941 ( -2.571 -2.011 0.000) 3.264 1.941 ( -2.571 2.011 0.000) 3.264 2.003 ( -2.058 -0.003 0.000) 2.058 2.003 ( -2.058 0.003 0.000) 2.058 2.064 ( -1.400 -1.012 0.000) 1.728 2.064 ( -1.400 1.012 0.000) 1.728 2.087 ( -0.162 -2.730 0.000) 2.735 2.087 ( -0.162 2.730 0.000) 2.735 2.099 ( -2.240 -0.569 0.000) 2.311 2.099 ( -2.240 0.569 0.000) 2.311 2.126 ( -2.862 -1.834 0.000) 3.399 2.126 ( -2.862 1.834 0.000) 3.399 2.142 ( -0.260 -2.192 0.000) 2.207 2.142 ( -0.260 2.192 0.000) 2.207 2.213 ( -2.046 -0.034 0.000) 2.047 2.213 ( -2.046 0.034 0.000) 2.047 2.234 ( -0.528 -0.354 0.000) 0.635 2.234 ( -0.528 0.354 0.000) 0.635 2.303 ( 0.199 -0.369 0.000) 0.420 2.303 ( 0.199 0.369 0.000) 0.420 2.361 ( 0.071 -0.128 0.000) 0.147 2.361 ( 0.071 0.128 0.000) 0.147 2.464 ( -1.034 -0.149 0.000) 1.045 2.464 ( -1.034 0.149 0.000) 1.045 2.507 ( -0.286 -0.088 0.000) 0.299 2.507 ( -0.286 0.088 0.000) 0.299 2.546 ( -1.250 -0.793 0.000) 1.480 2.546 ( -1.250 0.793 0.000) 1.480 2.587 ( -0.628 -0.061 0.000) 0.631 2.587 ( -0.628 0.061 0.000) 0.631 2.641 ( -0.341 -0.230 0.000) 0.411 2.641 ( -0.341 0.230 0.000) 0.411 2.659 ( -1.457 -1.002 0.000) 1.768 2.659 ( -1.457 1.002 0.000) 1.768 2.840 ( -0.232 -0.442 0.000) 0.499 2.840 ( -0.232 0.442 0.000) 0.499 2.872 ( -0.013 -0.389 0.000) 0.389 2.872 ( -0.013 0.389 0.000) 0.389 2.890 ( 0.378 -0.220 0.000) 0.438 2.890 ( 0.378 0.220 0.000) 0.438 2.947 ( 1.674 -0.775 0.000) 1.845 2.947 ( 1.674 0.775 0.000) 1.845 3.014 ( 0.135 -0.455 0.000) 0.475 3.014 ( 0.135 0.455 0.000) 0.475 3.068 ( 0.421 -1.040 0.000) 1.122 3.068 ( 0.421 1.040 0.000) 1.122 3.080 ( 1.418 -0.245 0.000) 1.439 3.080 ( 1.418 0.245 0.000) 1.439 3.108 ( 1.244 -0.014 0.000) 1.244 3.108 ( 1.244 0.014 0.000) 1.244 3.127 ( -0.227 -0.126 0.000) 0.260 3.127 ( -0.227 0.126 0.000) 0.260 3.149 ( -0.849 -0.011 0.000) 0.849 3.149 ( -0.849 0.011 0.000) 0.849 3.360 ( -1.073 -0.061 0.000) 1.074 3.360 ( -1.073 0.061 0.000) 1.074 3.399 ( -0.650 -0.087 0.000) 0.656 3.399 ( -0.650 0.087 0.000) 0.656 3.451 ( -0.447 -2.018 0.000) 2.067 3.451 ( -0.447 2.018 0.000) 2.067 3.467 ( -1.486 -1.677 0.000) 2.241 3.467 ( -1.486 1.677 0.000) 2.241 3.504 ( -1.309 -0.001 0.000) 1.309 3.504 ( -1.309 0.001 0.000) 1.309 3.549 ( 0.206 -0.008 0.000) 0.206 3.549 ( 0.206 0.008 0.000) 0.206 3.638 ( -0.226 -0.101 0.000) 0.248 3.638 ( -0.226 0.101 0.000) 0.248 3.644 ( 1.050 -1.024 0.000) 1.467 3.644 ( 1.050 1.024 0.000) 1.467 3.674 ( -0.705 -0.023 0.000) 0.705 3.674 ( -0.705 0.023 0.000) 0.705 3.713 ( -2.061 -0.001 0.000) 2.061 3.713 ( -2.061 0.001 0.000) 2.061 3.736 ( -2.018 -0.427 0.000) 2.062 3.736 ( -2.018 0.427 0.000) 2.062 3.745 ( -0.906 -0.603 0.000) 1.088 3.745 ( -0.906 0.603 0.000) 1.088 3.781 ( -0.407 -0.355 0.000) 0.540 3.781 ( -0.407 0.355 0.000) 0.540 3.825 ( 0.084 -0.023 0.000) 0.087 3.825 ( 0.084 0.023 0.000) 0.087 3.872 ( 0.262 -0.237 0.000) 0.353 3.872 ( 0.262 0.237 0.000) 0.353 3.892 ( -0.108 -0.405 0.000) 0.420 3.892 ( -0.108 0.405 0.000) 0.420 3.904 ( -0.600 -0.542 0.000) 0.808 3.904 ( -0.600 0.542 0.000) 0.808 3.919 ( -0.036 -0.528 0.000) 0.529 3.919 ( -0.036 0.528 0.000) 0.529 3.959 ( -0.058 -0.742 0.000) 0.745 3.959 ( -0.058 0.742 0.000) 0.745 3.999 ( 0.232 -0.464 0.000) 0.519 3.999 ( 0.232 0.464 0.000) 0.519 4.163 ( 4.327 -0.675 0.000) 4.379 4.163 ( 4.327 0.675 0.000) 4.379 4.222 ( 3.021 -0.623 0.000) 3.084 4.222 ( 3.021 0.623 0.000) 3.084 4.253 ( -1.224 -0.199 0.000) 1.240 4.253 ( -1.224 0.199 0.000) 1.240 4.271 ( -0.204 -0.310 0.000) 0.372 4.271 ( -0.204 0.310 0.000) 0.372 4.297 ( -1.653 -0.118 0.000) 1.657 4.297 ( -1.653 0.118 0.000) 1.657 4.314 ( -1.543 -1.259 0.000) 1.992 4.314 ( -1.543 1.259 0.000) 1.992 4.327 ( -1.312 -1.049 0.000) 1.679 4.327 ( -1.312 1.049 0.000) 1.679 4.341 ( -2.135 -0.196 0.000) 2.145 4.341 ( -2.135 0.196 0.000) 2.145 4.448 ( 1.684 -0.297 0.000) 1.710 4.448 ( 1.684 0.297 0.000) 1.710 4.499 ( 0.284 -0.260 0.000) 0.385 4.499 ( 0.284 0.260 0.000) 0.385 4.545 ( 0.971 -1.105 0.000) 1.471 4.545 ( 0.971 1.105 0.000) 1.471 4.549 ( 1.396 -0.255 0.000) 1.419 4.549 ( 1.396 0.255 0.000) 1.419 4.609 ( -0.283 -0.548 0.000) 0.617 4.609 ( -0.283 0.548 0.000) 0.617 4.621 ( 1.006 -0.711 0.000) 1.232 4.621 ( 1.006 0.711 0.000) 1.232 4.630 ( -0.402 -0.966 0.000) 1.046 4.630 ( -0.402 0.966 0.000) 1.046 4.647 ( -0.582 -0.001 0.000) 0.582 4.647 ( -0.582 0.001 0.000) 0.582 4.668 ( 0.139 -0.596 0.000) 0.612 4.668 ( 0.139 0.596 0.000) 0.612 4.710 ( -0.304 -0.030 0.000) 0.306 4.710 ( -0.304 0.030 0.000) 0.306 4.734 ( -2.915 -4.787 0.000) 5.605 4.734 ( -2.915 4.787 0.000) 5.605 4.759 ( 2.692 -0.073 0.000) 2.693 4.759 ( 2.692 0.073 0.000) 2.693 4.804 ( -1.731 -0.525 0.000) 1.809 4.804 ( -1.731 0.525 0.000) 1.809 4.825 ( 0.721 -0.460 0.000) 0.855 4.825 ( 0.721 0.460 0.000) 0.855 4.874 ( -1.600 -0.135 0.000) 1.606 4.874 ( -1.600 0.135 0.000) 1.606 4.933 ( -2.010 -2.421 0.000) 3.147 4.933 ( -2.010 2.421 0.000) 3.147 5.052 ( 0.620 -0.774 0.000) 0.992 5.052 ( 0.620 0.774 0.000) 0.992 5.093 ( 0.546 -0.353 0.000) 0.650 5.093 ( 0.546 0.353 0.000) 0.650 5.134 ( 0.190 -0.672 0.000) 0.699 5.134 ( 0.190 0.672 0.000) 0.699 5.162 ( 0.494 -0.863 0.000) 0.994 5.162 ( 0.494 0.863 0.000) 0.994 5.233 ( 1.020 -0.584 0.000) 1.176 5.233 ( 1.020 0.584 0.000) 1.176 5.283 ( -2.630 -1.739 0.000) 3.153 5.283 ( -2.630 1.739 0.000) 3.153 5.348 ( -0.567 -1.527 0.000) 1.629 5.348 ( -0.567 1.527 0.000) 1.629 5.428 ( -0.817 -0.056 0.000) 0.819 5.428 ( -0.817 0.056 0.000) 0.819 5.445 ( 0.839 -0.232 0.000) 0.870 5.445 ( 0.839 0.232 0.000) 0.870 5.479 ( -0.947 -0.252 0.000) 0.980 5.479 ( -0.947 0.252 0.000) 0.980 5.487 ( -1.370 -0.454 0.000) 1.444 5.487 ( -1.370 0.454 0.000) 1.444 5.529 ( -1.071 -0.080 0.000) 1.074 5.529 ( -1.071 0.080 0.000) 1.074 5.633 ( -0.069 -1.119 0.000) 1.121 5.633 ( -0.069 1.119 0.000) 1.121 5.651 ( 0.782 -1.517 0.000) 1.707 5.651 ( 0.782 1.517 0.000) 1.707 5.683 ( -1.978 -0.289 0.000) 1.999 5.683 ( -1.978 0.289 0.000) 1.999 5.687 ( -2.357 -0.403 0.000) 2.391 5.687 ( -2.357 0.403 0.000) 2.391 ======================= Grid point 21 (9/16) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-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 2.84e-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 2.84e-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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 0.000 0.000 11.530) 11.530 0.290 ( 0.000 0.000 14.911) 14.911 0.420 ( 0.000 0.000 -7.755) 7.755 0.550 ( 0.000 0.000 27.245) 27.245 0.555 ( 0.000 0.000 -12.445) 12.445 0.595 ( 0.000 0.000 0.157) 0.157 0.639 ( 0.000 0.000 -3.823) 3.823 0.699 ( 0.000 0.000 1.946) 1.946 0.722 ( 0.000 0.000 -0.277) 0.277 0.897 ( 0.000 0.000 1.710) 1.710 0.939 ( 0.000 0.000 3.301) 3.301 0.947 ( 0.000 0.000 -9.163) 9.163 0.955 ( 0.000 0.000 -3.371) 3.371 0.960 ( 0.000 0.000 -0.184) 0.184 0.973 ( 0.000 0.000 -2.978) 2.978 1.012 ( 0.000 0.000 5.812) 5.812 1.057 ( 0.000 0.000 -9.343) 9.343 1.089 ( 0.000 0.000 -2.402) 2.402 1.099 ( 0.000 0.000 3.067) 3.067 1.103 ( 0.000 0.000 6.825) 6.825 1.180 ( 0.000 0.000 -6.579) 6.579 1.214 ( 0.000 0.000 -4.039) 4.039 1.327 ( 0.000 0.000 4.268) 4.268 1.336 ( 0.000 0.000 3.743) 3.743 1.346 ( 0.000 0.000 4.139) 4.139 1.398 ( 0.000 0.000 -1.960) 1.960 1.410 ( 0.000 0.000 0.760) 0.760 1.430 ( 0.000 0.000 -3.922) 3.922 1.434 ( 0.000 0.000 1.617) 1.617 1.436 ( 0.000 0.000 1.943) 1.943 1.442 ( 0.000 0.000 -1.744) 1.744 1.448 ( 0.000 0.000 -2.861) 2.861 1.469 ( 0.000 0.000 0.496) 0.496 1.480 ( 0.000 0.000 -2.306) 2.306 1.492 ( 0.000 0.000 -2.775) 2.775 1.506 ( 0.000 0.000 1.411) 1.411 1.516 ( 0.000 0.000 -3.582) 3.582 1.545 ( 0.000 0.000 0.883) 0.883 1.550 ( 0.000 0.000 -1.214) 1.214 1.568 ( 0.000 0.000 -1.394) 1.394 1.622 ( 0.000 0.000 -0.213) 0.213 1.624 ( 0.000 0.000 -1.049) 1.049 1.629 ( 0.000 0.000 1.348) 1.348 1.631 ( 0.000 0.000 2.000) 2.000 1.674 ( 0.000 0.000 1.394) 1.394 1.685 ( 0.000 0.000 -0.054) 0.054 1.719 ( 0.000 0.000 0.374) 0.374 1.741 ( 0.000 0.000 -0.872) 0.872 1.746 ( 0.000 0.000 2.930) 2.930 1.766 ( 0.000 0.000 1.071) 1.071 1.773 ( 0.000 0.000 0.096) 0.096 1.773 ( 0.000 0.000 1.091) 1.091 1.782 ( 0.000 0.000 -0.350) 0.350 1.817 ( 0.000 0.000 -3.145) 3.145 1.819 ( 0.000 0.000 -0.311) 0.311 1.825 ( 0.000 0.000 -1.764) 1.764 1.860 ( 0.000 0.000 3.608) 3.608 1.891 ( 0.000 0.000 4.546) 4.546 1.891 ( 0.000 0.000 1.253) 1.253 1.940 ( 0.000 0.000 -3.908) 3.908 1.946 ( 0.000 0.000 1.783) 1.783 1.950 ( 0.000 0.000 -1.660) 1.660 1.958 ( 0.000 0.000 3.142) 3.142 1.992 ( 0.000 0.000 1.060) 1.060 2.015 ( 0.000 0.000 -1.212) 1.212 2.025 ( 0.000 0.000 -0.734) 0.734 2.025 ( 0.000 0.000 -4.104) 4.104 2.059 ( 0.000 0.000 -1.418) 1.418 2.086 ( 0.000 0.000 0.450) 0.450 2.107 ( 0.000 0.000 0.343) 0.343 2.112 ( 0.000 0.000 1.849) 1.849 2.125 ( 0.000 0.000 2.613) 2.613 2.125 ( 0.000 0.000 -1.264) 1.264 2.137 ( 0.000 0.000 -0.536) 0.536 2.151 ( 0.000 0.000 1.705) 1.705 2.162 ( 0.000 0.000 -2.316) 2.316 2.171 ( 0.000 0.000 -2.025) 2.025 2.186 ( 0.000 0.000 -1.394) 1.394 2.208 ( 0.000 0.000 -0.793) 0.793 2.222 ( 0.000 0.000 2.857) 2.857 2.237 ( 0.000 0.000 1.597) 1.597 2.251 ( 0.000 0.000 -4.550) 4.550 2.280 ( 0.000 0.000 3.889) 3.889 2.284 ( 0.000 0.000 -2.241) 2.241 2.284 ( 0.000 0.000 0.918) 0.918 2.311 ( 0.000 0.000 -2.080) 2.080 2.337 ( 0.000 0.000 -1.439) 1.439 2.342 ( 0.000 0.000 -1.915) 1.915 2.391 ( 0.000 0.000 3.145) 3.145 2.442 ( 0.000 0.000 -0.325) 0.325 2.454 ( 0.000 0.000 0.308) 0.308 2.474 ( 0.000 0.000 -2.880) 2.880 2.507 ( 0.000 0.000 3.987) 3.987 2.518 ( 0.000 0.000 2.081) 2.081 2.543 ( 0.000 0.000 2.395) 2.395 2.590 ( 0.000 0.000 -2.259) 2.259 2.702 ( 0.000 0.000 -0.070) 0.070 2.708 ( 0.000 0.000 -0.602) 0.602 2.718 ( 0.000 0.000 0.139) 0.139 2.743 ( 0.000 0.000 -1.847) 1.847 2.784 ( 0.000 0.000 1.443) 1.443 2.812 ( 0.000 0.000 -1.956) 1.956 2.814 ( 0.000 0.000 1.837) 1.837 2.819 ( 0.000 0.000 1.616) 1.616 2.866 ( 0.000 0.000 -2.026) 2.026 2.869 ( 0.000 0.000 -2.862) 2.862 2.884 ( 0.000 0.000 2.040) 2.040 2.913 ( 0.000 0.000 -0.517) 0.517 2.923 ( 0.000 0.000 0.832) 0.832 2.948 ( 0.000 0.000 -1.591) 1.591 2.984 ( 0.000 0.000 -0.048) 0.048 2.990 ( 0.000 0.000 -0.909) 0.909 3.017 ( 0.000 0.000 2.078) 2.078 3.052 ( 0.000 0.000 -1.454) 1.454 3.066 ( 0.000 0.000 1.073) 1.073 3.093 ( 0.000 0.000 -1.483) 1.483 3.134 ( 0.000 0.000 2.344) 2.344 3.140 ( 0.000 0.000 3.301) 3.301 3.163 ( 0.000 0.000 -0.607) 0.607 3.196 ( 0.000 0.000 -2.102) 2.102 3.414 ( 0.000 0.000 0.734) 0.734 3.416 ( 0.000 0.000 1.047) 1.047 3.431 ( 0.000 0.000 -0.909) 0.909 3.438 ( 0.000 0.000 -1.160) 1.160 3.480 ( 0.000 0.000 0.166) 0.166 3.489 ( 0.000 0.000 3.497) 3.497 3.489 ( 0.000 0.000 -0.721) 0.721 3.514 ( 0.000 0.000 2.717) 2.717 3.552 ( 0.000 0.000 1.131) 1.131 3.553 ( 0.000 0.000 -2.043) 2.043 3.561 ( 0.000 0.000 0.341) 0.341 3.588 ( 0.000 0.000 -4.475) 4.475 3.624 ( 0.000 0.000 -0.518) 0.518 3.632 ( 0.000 0.000 -0.683) 0.683 3.659 ( 0.000 0.000 -0.478) 0.478 3.679 ( 0.000 0.000 -2.356) 2.356 3.699 ( 0.000 0.000 1.604) 1.604 3.718 ( 0.000 0.000 1.888) 1.888 3.733 ( 0.000 0.000 -1.422) 1.422 3.751 ( 0.000 0.000 -0.773) 0.773 3.765 ( 0.000 0.000 1.041) 1.041 3.773 ( 0.000 0.000 -0.255) 0.255 3.778 ( 0.000 0.000 -1.088) 1.088 3.791 ( 0.000 0.000 -1.784) 1.784 3.832 ( 0.000 0.000 0.836) 0.836 3.841 ( 0.000 0.000 -0.047) 0.047 3.844 ( 0.000 0.000 -0.307) 0.307 3.845 ( 0.000 0.000 0.294) 0.294 3.891 ( 0.000 0.000 1.609) 1.609 3.901 ( 0.000 0.000 0.283) 0.283 3.906 ( 0.000 0.000 2.547) 2.547 3.921 ( 0.000 0.000 0.227) 0.227 3.929 ( 0.000 0.000 -0.116) 0.116 3.938 ( 0.000 0.000 -0.794) 0.794 3.948 ( 0.000 0.000 -0.429) 0.429 3.962 ( 0.000 0.000 -1.023) 1.023 3.971 ( 0.000 0.000 0.058) 0.058 3.977 ( 0.000 0.000 -0.411) 0.411 4.077 ( 0.000 0.000 -0.237) 0.237 4.078 ( 0.000 0.000 -0.371) 0.371 4.103 ( 0.000 0.000 0.411) 0.411 4.106 ( 0.000 0.000 1.961) 1.961 4.109 ( 0.000 0.000 -0.154) 0.154 4.137 ( 0.000 0.000 -1.171) 1.171 4.254 ( 0.000 0.000 -0.314) 0.314 4.259 ( 0.000 0.000 -0.898) 0.898 4.282 ( 0.000 0.000 0.822) 0.822 4.294 ( 0.000 0.000 -0.177) 0.177 4.300 ( 0.000 0.000 0.816) 0.816 4.316 ( 0.000 0.000 -0.601) 0.601 4.324 ( 0.000 0.000 0.704) 0.704 4.337 ( 0.000 0.000 2.023) 2.023 4.338 ( 0.000 0.000 -0.310) 0.310 4.355 ( 0.000 0.000 0.298) 0.298 4.362 ( 0.000 0.000 -0.171) 0.171 4.375 ( 0.000 0.000 -1.830) 1.830 4.402 ( 0.000 0.000 1.038) 1.038 4.422 ( 0.000 0.000 -1.093) 1.093 4.429 ( 0.000 0.000 0.751) 0.751 4.442 ( 0.000 0.000 -0.098) 0.098 4.450 ( 0.000 0.000 0.772) 0.772 4.474 ( 0.000 0.000 -1.348) 1.348 4.493 ( 0.000 0.000 -0.572) 0.572 4.497 ( 0.000 0.000 -0.609) 0.609 4.520 ( 0.000 0.000 1.004) 1.004 4.543 ( 0.000 0.000 -1.153) 1.153 4.554 ( 0.000 0.000 2.548) 2.548 4.601 ( 0.000 0.000 -2.120) 2.120 4.611 ( 0.000 0.000 1.029) 1.029 4.624 ( 0.000 0.000 2.065) 2.065 4.625 ( 0.000 0.000 -0.234) 0.234 4.645 ( 0.000 0.000 -0.305) 0.305 4.689 ( 0.000 0.000 -0.342) 0.342 4.705 ( 0.000 0.000 -2.141) 2.141 4.716 ( 0.000 0.000 0.244) 0.244 4.717 ( 0.000 0.000 0.485) 0.485 4.772 ( 0.000 0.000 2.121) 2.121 4.772 ( 0.000 0.000 2.491) 2.491 4.794 ( 0.000 0.000 1.262) 1.262 4.813 ( 0.000 0.000 -0.496) 0.496 4.863 ( 0.000 0.000 4.020) 4.020 4.879 ( 0.000 0.000 -1.691) 1.691 4.893 ( 0.000 0.000 -2.836) 2.836 4.918 ( 0.000 0.000 -1.764) 1.764 4.978 ( 0.000 0.000 1.748) 1.748 4.984 ( 0.000 0.000 1.173) 1.173 5.006 ( 0.000 0.000 -0.844) 0.844 5.009 ( 0.000 0.000 -1.280) 1.280 5.052 ( 0.000 0.000 2.497) 2.497 5.077 ( 0.000 0.000 0.043) 0.043 5.098 ( 0.000 0.000 0.707) 0.707 5.114 ( 0.000 0.000 -0.729) 0.729 5.180 ( 0.000 0.000 1.229) 1.229 5.220 ( 0.000 0.000 -2.158) 2.158 5.220 ( 0.000 0.000 1.627) 1.627 5.263 ( 0.000 0.000 -2.685) 2.685 5.282 ( 0.000 0.000 -0.832) 0.832 5.316 ( 0.000 0.000 -4.808) 4.808 5.336 ( 0.000 0.000 0.320) 0.320 5.357 ( 0.000 0.000 -1.399) 1.399 5.402 ( 0.000 0.000 3.482) 3.482 5.431 ( 0.000 0.000 3.812) 3.812 5.459 ( 0.000 0.000 -2.007) 2.007 5.477 ( 0.000 0.000 -0.574) 0.574 5.514 ( 0.000 0.000 2.395) 2.395 5.548 ( 0.000 0.000 -0.875) 0.875 5.549 ( 0.000 0.000 -0.928) 0.928 5.562 ( 0.000 0.000 -2.535) 2.535 5.572 ( 0.000 0.000 5.268) 5.268 5.583 ( 0.000 0.000 1.798) 1.798 5.614 ( 0.000 0.000 -1.461) 1.461 5.652 ( 0.000 0.000 -2.646) 2.646 5.757 ( 0.000 0.000 0.315) 0.315 5.779 ( 0.000 0.000 -1.737) 1.737 5.801 ( 0.000 0.000 0.898) 0.898 5.822 ( 0.000 0.000 1.118) 1.118 5.834 ( 0.000 0.000 -0.803) 0.803 5.859 ( 0.000 0.000 -1.258) 1.258 5.876 ( 0.000 0.000 2.209) 2.209 5.920 ( 0.000 0.000 -2.098) 2.098 ======================= Grid point 22 (10/16) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-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 2.84e-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 2.84e-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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 9.291 0.000 8.104) 12.329 0.487 ( 6.446 0.000 -6.441) 9.112 0.564 ( 10.662 0.000 15.728) 19.001 0.655 ( 5.699 0.000 -0.458) 5.717 0.678 ( 13.352 0.000 1.537) 13.440 0.720 ( 12.813 0.000 7.710) 14.954 0.765 ( 16.866 0.000 -7.976) 18.657 0.843 ( 11.582 0.000 1.284) 11.653 0.864 ( 12.131 0.000 -0.136) 12.132 0.930 ( 3.911 0.000 1.105) 4.064 0.970 ( 3.115 0.000 3.203) 4.468 0.985 ( 3.565 0.000 -5.831) 6.834 0.992 ( 2.755 0.000 -1.381) 3.082 1.023 ( 6.207 0.000 -0.571) 6.233 1.045 ( 6.103 0.000 -2.116) 6.459 1.057 ( 4.936 0.000 1.495) 5.157 1.102 ( 4.581 0.000 -8.263) 9.448 1.108 ( 2.691 0.000 -1.990) 3.347 1.153 ( 4.656 0.000 4.460) 6.448 1.158 ( 4.917 0.000 1.712) 5.206 1.222 ( 4.204 0.000 -4.363) 6.059 1.245 ( 3.141 0.000 -3.140) 4.441 1.319 ( -1.946 0.000 3.022) 3.595 1.343 ( -0.832 0.000 2.071) 2.232 1.348 ( 0.021 0.000 2.350) 2.350 1.382 ( -0.830 0.000 0.421) 0.930 1.414 ( -1.589 0.000 0.627) 1.708 1.418 ( -2.036 0.000 1.398) 2.470 1.427 ( 1.147 0.000 2.319) 2.587 1.443 ( -0.488 0.000 0.769) 0.910 1.447 ( 1.066 0.000 -1.331) 1.705 1.450 ( -0.262 0.000 -1.641) 1.662 1.461 ( -0.898 0.000 -2.575) 2.727 1.467 ( 1.591 0.000 -2.405) 2.884 1.495 ( 0.042 0.000 -0.165) 0.171 1.497 ( 0.290 0.000 -0.306) 0.422 1.545 ( 0.572 0.000 -0.875) 1.045 1.551 ( 1.969 0.000 -2.074) 2.860 1.558 ( 0.659 0.000 -1.549) 1.683 1.559 ( -0.816 0.000 -1.590) 1.788 1.610 ( -0.719 0.000 -0.265) 0.766 1.613 ( -0.063 0.000 0.019) 0.065 1.616 ( -1.170 0.000 2.403) 2.673 1.651 ( 1.337 0.000 -1.160) 1.770 1.661 ( -0.959 0.000 1.993) 2.212 1.683 ( 0.056 0.000 -0.777) 0.779 1.704 ( -2.090 0.000 0.319) 2.115 1.727 ( -1.567 0.000 1.353) 2.070 1.743 ( -0.074 0.000 -1.264) 1.266 1.765 ( -3.086 0.000 -1.919) 3.634 1.768 ( -0.453 0.000 0.974) 1.074 1.774 ( 0.380 0.000 1.800) 1.839 1.780 ( -0.920 0.000 -0.742) 1.182 1.780 ( 0.881 0.000 0.802) 1.191 1.819 ( -0.944 0.000 -1.531) 1.799 1.819 ( -0.999 0.000 -0.898) 1.343 1.858 ( -2.599 0.000 3.584) 4.427 1.864 ( 0.214 0.000 2.440) 2.449 1.900 ( 0.744 0.000 1.464) 1.643 1.919 ( -2.220 0.000 1.496) 2.677 1.925 ( -2.373 0.000 2.660) 3.564 1.926 ( -2.514 0.000 -0.290) 2.531 1.928 ( -1.267 0.000 -2.959) 3.219 1.961 ( -2.326 0.000 0.075) 2.327 1.985 ( -2.941 0.000 -0.683) 3.019 1.988 ( -1.480 0.000 -1.902) 2.410 2.026 ( -1.139 0.000 -2.391) 2.648 2.033 ( -1.920 0.000 -1.405) 2.379 2.064 ( -2.046 0.000 0.920) 2.244 2.078 ( -1.814 0.000 -2.554) 3.132 2.099 ( -2.220 0.000 -0.649) 2.313 2.118 ( -0.593 0.000 2.183) 2.262 2.121 ( -1.820 0.000 -1.769) 2.538 2.139 ( -0.233 0.000 1.237) 1.258 2.169 ( 0.876 0.000 -1.311) 1.577 2.170 ( -0.392 0.000 -2.003) 2.041 2.179 ( -0.163 0.000 1.453) 1.462 2.194 ( 0.134 0.000 -0.022) 0.136 2.216 ( -0.461 0.000 2.090) 2.140 2.232 ( 0.728 0.000 -0.003) 0.728 2.236 ( -0.840 0.000 1.602) 1.809 2.266 ( -0.970 0.000 -1.055) 1.433 2.275 ( -0.099 0.000 4.007) 4.008 2.282 ( -0.589 0.000 -0.801) 0.994 2.288 ( 1.890 0.000 -3.597) 4.063 2.322 ( 0.183 0.000 -1.509) 1.520 2.337 ( -0.171 0.000 -1.849) 1.857 2.341 ( -0.086 0.000 -1.596) 1.599 2.438 ( 1.016 0.000 1.909) 2.163 2.471 ( 0.525 0.000 -0.505) 0.729 2.495 ( 2.479 0.000 0.079) 2.480 2.526 ( 2.491 0.000 -2.027) 3.211 2.541 ( 3.574 0.000 3.518) 5.015 2.542 ( 1.087 0.000 1.849) 2.145 2.583 ( -0.917 0.000 -1.709) 1.940 2.599 ( 4.923 0.000 -2.703) 5.616 2.686 ( -1.453 0.000 -0.038) 1.454 2.689 ( -1.794 0.000 -0.523) 1.869 2.724 ( 0.045 0.000 -0.248) 0.252 2.724 ( -1.058 0.000 0.468) 1.157 2.794 ( 2.113 0.000 -0.510) 2.173 2.809 ( 0.721 0.000 -1.678) 1.826 2.828 ( 0.999 0.000 1.562) 1.854 2.852 ( -0.784 0.000 -0.679) 1.037 2.874 ( 2.905 0.000 -0.201) 2.912 2.889 ( -1.017 0.000 -1.232) 1.597 2.905 ( 1.969 0.000 1.246) 2.330 2.924 ( 1.022 0.000 0.192) 1.040 2.935 ( 2.148 0.000 1.360) 2.542 2.959 ( -1.286 0.000 -0.293) 1.319 2.973 ( 0.415 0.000 -0.360) 0.549 2.982 ( 2.536 0.000 -1.003) 2.727 3.013 ( 1.268 0.000 0.364) 1.319 3.062 ( 0.248 0.000 -3.168) 3.177 3.105 ( 1.168 0.000 0.621) 1.323 3.115 ( -0.653 0.000 1.622) 1.749 3.123 ( 0.883 0.000 -1.098) 1.409 3.149 ( -1.424 0.000 -1.526) 2.087 3.162 ( 1.048 0.000 1.586) 1.901 3.174 ( -0.560 0.000 0.069) 0.564 3.418 ( -0.602 0.000 -0.272) 0.660 3.419 ( -0.749 0.000 -0.637) 0.983 3.442 ( 0.176 0.000 0.435) 0.469 3.457 ( 0.474 0.000 -1.092) 1.191 3.467 ( -0.992 0.000 0.871) 1.320 3.479 ( -0.758 0.000 3.961) 4.033 3.486 ( 0.239 0.000 -0.783) 0.818 3.514 ( 0.081 0.000 1.480) 1.483 3.534 ( -1.010 0.000 -0.964) 1.396 3.553 ( 0.301 0.000 1.638) 1.665 3.566 ( -0.896 0.000 -0.658) 1.112 3.578 ( -0.531 0.000 -3.084) 3.130 3.613 ( -0.193 0.000 -0.311) 0.366 3.627 ( -0.503 0.000 -1.188) 1.290 3.673 ( 0.966 0.000 -0.485) 1.081 3.686 ( 0.848 0.000 -1.631) 1.838 3.701 ( -0.025 0.000 1.583) 1.583 3.718 ( -0.567 0.000 0.256) 0.622 3.748 ( 1.454 0.000 0.156) 1.462 3.751 ( -0.285 0.000 0.514) 0.588 3.768 ( 0.032 0.000 0.942) 0.943 3.784 ( -0.021 0.000 -1.078) 1.078 3.785 ( 0.405 0.000 -1.399) 1.456 3.795 ( -0.575 0.000 -1.262) 1.387 3.837 ( -0.021 0.000 0.520) 0.521 3.843 ( 0.574 0.000 0.250) 0.626 3.843 ( -0.755 0.000 -0.645) 0.993 3.846 ( 0.481 0.000 0.472) 0.674 3.873 ( -1.259 0.000 0.630) 1.408 3.878 ( -1.333 0.000 0.474) 1.415 3.887 ( -2.405 0.000 1.387) 2.777 3.911 ( -1.977 0.000 -0.901) 2.173 3.918 ( -0.343 0.000 0.109) 0.360 3.931 ( -0.232 0.000 0.699) 0.737 3.946 ( -1.389 0.000 0.225) 1.407 3.949 ( -1.304 0.000 -0.543) 1.412 3.957 ( -1.145 0.000 -0.655) 1.320 3.966 ( -0.686 0.000 -1.399) 1.558 4.041 ( -2.626 0.000 0.452) 2.665 4.049 ( -2.333 0.000 -0.694) 2.434 4.104 ( 0.378 0.000 0.505) 0.631 4.105 ( -0.344 0.000 0.801) 0.872 4.132 ( -0.159 0.000 0.083) 0.180 4.151 ( 2.522 0.000 -3.076) 3.978 4.251 ( -0.241 0.000 0.034) 0.244 4.256 ( -0.242 0.000 -0.501) 0.556 4.288 ( 0.455 0.000 0.158) 0.482 4.290 ( -0.275 0.000 -0.240) 0.365 4.300 ( -0.117 0.000 1.153) 1.159 4.316 ( 0.265 0.000 -0.354) 0.442 4.335 ( 0.144 0.000 0.814) 0.826 4.356 ( 2.018 0.000 -0.166) 2.025 4.356 ( 1.946 0.000 0.353) 1.977 4.370 ( 0.740 0.000 0.142) 0.753 4.377 ( 0.658 0.000 -1.233) 1.398 4.402 ( 0.212 0.000 -1.717) 1.730 4.413 ( 1.014 0.000 0.741) 1.256 4.430 ( 3.445 0.000 -1.478) 3.748 4.445 ( 1.197 0.000 0.758) 1.417 4.454 ( 1.287 0.000 0.225) 1.307 4.464 ( 0.367 0.000 1.064) 1.125 4.492 ( 0.459 0.000 -1.734) 1.794 4.515 ( 2.066 0.000 0.155) 2.072 4.516 ( 2.498 0.000 -0.125) 2.501 4.539 ( -0.075 0.000 0.909) 0.912 4.548 ( -1.628 0.000 0.047) 1.629 4.552 ( 1.976 0.000 0.868) 2.159 4.576 ( 1.861 0.000 -0.871) 2.055 4.606 ( -1.447 0.000 2.615) 2.989 4.624 ( -0.026 0.000 0.283) 0.284 4.630 ( 0.718 0.000 -0.940) 1.183 4.647 ( -0.221 0.000 -1.501) 1.517 4.687 ( -0.372 0.000 -0.375) 0.528 4.701 ( -0.648 0.000 -1.647) 1.770 4.711 ( -0.489 0.000 0.366) 0.611 4.713 ( -0.261 0.000 -0.059) 0.267 4.767 ( -0.573 0.000 2.362) 2.431 4.767 ( -0.559 0.000 2.935) 2.988 4.790 ( -1.407 0.000 1.292) 1.910 4.801 ( 0.562 0.000 1.230) 1.353 4.849 ( -1.146 0.000 2.835) 3.058 4.870 ( -2.123 0.000 -3.152) 3.800 4.882 ( -0.319 0.000 -1.152) 1.196 4.912 ( -0.932 0.000 -1.815) 2.040 4.964 ( -2.925 0.000 4.132) 5.062 4.982 ( 0.250 0.000 1.857) 1.874 5.006 ( -0.461 0.000 -0.616) 0.770 5.022 ( 0.750 0.000 -1.655) 1.818 5.051 ( 0.176 0.000 1.349) 1.360 5.059 ( -1.605 0.000 0.343) 1.642 5.097 ( -0.175 0.000 0.533) 0.561 5.109 ( -0.488 0.000 -0.474) 0.681 5.156 ( -6.112 0.000 5.367) 8.134 5.174 ( -0.425 0.000 0.573) 0.713 5.214 ( -0.687 0.000 1.120) 1.314 5.243 ( -4.305 0.000 -2.375) 4.917 5.251 ( -2.219 0.000 -2.504) 3.346 5.260 ( -8.149 0.000 -1.897) 8.367 5.290 ( 0.143 0.000 -1.081) 1.091 5.297 ( -1.260 0.000 -1.508) 1.965 5.389 ( -0.077 0.000 3.342) 3.342 5.413 ( -1.429 0.000 3.602) 3.875 5.451 ( -1.715 0.000 0.432) 1.769 5.456 ( -0.083 0.000 -2.641) 2.642 5.485 ( -1.822 0.000 1.775) 2.544 5.525 ( -2.297 0.000 0.565) 2.366 5.528 ( -2.156 0.000 -1.719) 2.757 5.546 ( -1.687 0.000 -2.458) 2.982 5.553 ( -1.578 0.000 3.206) 3.573 5.578 ( -0.264 0.000 1.305) 1.331 5.591 ( -2.091 0.000 -0.899) 2.276 5.621 ( -2.554 0.000 -1.853) 3.156 5.671 ( -6.440 0.000 5.073) 8.198 5.732 ( -6.125 0.000 -1.484) 6.302 5.740 ( -1.533 0.000 -0.254) 1.554 5.749 ( -2.625 0.000 -1.123) 2.855 5.782 ( -2.375 0.000 0.781) 2.500 5.803 ( -2.771 0.000 -1.262) 3.045 5.826 ( -4.292 0.000 1.598) 4.580 5.854 ( -5.492 0.000 -1.237) 5.629 ======================= Grid point 23 (11/16) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-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 2.84e-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 2.84e-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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 11.382 0.000 5.177) 12.504 0.648 ( 9.224 0.000 -4.093) 10.091 0.739 ( 9.118 0.000 10.658) 14.026 0.799 ( 8.367 0.000 -1.672) 8.532 0.844 ( 8.087 0.000 2.035) 8.339 0.983 ( 4.725 0.000 1.391) 4.926 1.002 ( 3.977 0.000 1.760) 4.349 1.038 ( 2.550 0.000 1.350) 2.885 1.039 ( 7.588 0.000 -7.592) 10.734 1.061 ( 2.784 0.000 -1.673) 3.248 1.096 ( 7.652 0.000 -0.860) 7.700 1.115 ( 6.166 0.000 -2.016) 6.487 1.150 ( 5.693 0.000 0.169) 5.696 1.161 ( 2.388 0.000 1.092) 2.626 1.167 ( 16.081 0.000 1.690) 16.170 1.212 ( 8.350 0.000 -0.178) 8.352 1.219 ( 4.390 0.000 -2.455) 5.030 1.227 ( 8.990 0.000 -2.906) 9.448 1.249 ( 3.893 0.000 1.019) 4.024 1.268 ( 4.246 0.000 2.001) 4.694 1.290 ( 0.584 0.000 -1.957) 2.042 1.291 ( 7.544 0.000 0.553) 7.565 1.332 ( -0.529 0.000 0.928) 1.068 1.337 ( 3.978 0.000 0.431) 4.001 1.341 ( 4.647 0.000 -0.112) 4.648 1.355 ( 0.763 0.000 -0.307) 0.822 1.360 ( -2.609 0.000 3.478) 4.348 1.403 ( 2.112 0.000 -0.136) 2.116 1.419 ( 0.713 0.000 1.464) 1.628 1.428 ( -0.554 0.000 -2.339) 2.404 1.452 ( 0.860 0.000 -2.259) 2.417 1.465 ( 1.411 0.000 -1.465) 2.034 1.482 ( -0.640 0.000 1.254) 1.408 1.504 ( 0.336 0.000 -1.963) 1.992 1.532 ( 6.276 0.000 2.419) 6.726 1.534 ( 2.976 0.000 1.841) 3.499 1.548 ( -0.790 0.000 2.067) 2.213 1.573 ( 1.809 0.000 0.818) 1.985 1.585 ( 0.493 0.000 1.504) 1.583 1.606 ( 3.717 0.000 -2.128) 4.283 1.609 ( 2.371 0.000 -2.201) 3.235 1.626 ( 2.292 0.000 -1.878) 2.963 1.626 ( 1.890 0.000 0.715) 2.020 1.639 ( -0.811 0.000 2.136) 2.284 1.666 ( -0.074 0.000 0.090) 0.117 1.686 ( -1.013 0.000 -1.302) 1.650 1.695 ( -0.492 0.000 0.630) 0.799 1.695 ( -1.642 0.000 -1.826) 2.456 1.698 ( 2.085 0.000 -3.927) 4.446 1.732 ( -0.784 0.000 -3.194) 3.288 1.745 ( -2.053 0.000 1.615) 2.612 1.754 ( -2.083 0.000 1.882) 2.807 1.780 ( -0.920 0.000 -0.504) 1.049 1.785 ( -1.808 0.000 1.396) 2.284 1.786 ( -0.848 0.000 -0.210) 0.873 1.800 ( -0.352 0.000 -0.331) 0.483 1.802 ( -1.935 0.000 2.345) 3.040 1.835 ( -3.678 0.000 1.744) 4.071 1.866 ( -2.640 0.000 -2.405) 3.572 1.867 ( -3.542 0.000 1.123) 3.715 1.886 ( -0.758 0.000 0.691) 1.026 1.900 ( -1.170 0.000 -0.906) 1.480 1.911 ( -3.339 0.000 -0.003) 3.339 1.922 ( -1.635 0.000 2.351) 2.864 1.929 ( 0.558 0.000 1.303) 1.418 1.962 ( -2.871 0.000 -1.868) 3.425 1.993 ( -1.157 0.000 -2.759) 2.992 1.995 ( -2.450 0.000 -1.157) 2.709 2.007 ( -2.731 0.000 1.130) 2.956 2.033 ( -2.628 0.000 -2.810) 3.848 2.055 ( -2.287 0.000 -1.103) 2.539 2.064 ( -3.311 0.000 -0.945) 3.444 2.095 ( -2.003 0.000 1.645) 2.592 2.120 ( -1.699 0.000 0.371) 1.739 2.147 ( -2.023 0.000 0.165) 2.030 2.151 ( -2.724 0.000 1.124) 2.947 2.166 ( -1.920 0.000 0.251) 1.936 2.174 ( -0.113 0.000 -0.255) 0.279 2.203 ( -1.450 0.000 0.067) 1.451 2.212 ( -0.371 0.000 2.089) 2.122 2.225 ( -1.030 0.000 -1.451) 1.780 2.244 ( -1.437 0.000 -1.254) 1.907 2.269 ( -0.929 0.000 0.127) 0.938 2.271 ( -0.477 0.000 2.998) 3.036 2.292 ( -1.103 0.000 -1.982) 2.268 2.322 ( -0.078 0.000 -0.745) 0.749 2.325 ( -1.464 0.000 -0.596) 1.581 2.327 ( -0.862 0.000 -1.494) 1.724 2.458 ( 0.898 0.000 1.027) 1.364 2.478 ( -0.009 0.000 -0.599) 0.599 2.524 ( 0.358 0.000 0.727) 0.810 2.540 ( -1.279 0.000 0.248) 1.303 2.551 ( -1.880 0.000 -0.075) 1.882 2.556 ( 0.803 0.000 -1.781) 1.953 2.595 ( 0.445 0.000 1.766) 1.821 2.624 ( -1.399 0.000 -0.953) 1.693 2.651 ( -1.658 0.000 0.255) 1.678 2.670 ( -0.797 0.000 -0.856) 1.170 2.690 ( -2.328 0.000 1.285) 2.659 2.707 ( -1.817 0.000 -0.595) 1.912 2.825 ( 0.310 0.000 1.238) 1.276 2.833 ( 1.486 0.000 0.211) 1.501 2.837 ( 0.720 0.000 1.261) 1.452 2.855 ( 1.157 0.000 -0.263) 1.187 2.895 ( 1.992 0.000 0.274) 2.010 2.926 ( 1.612 0.000 -1.107) 1.956 2.936 ( 0.950 0.000 0.002) 0.950 2.947 ( 0.410 0.000 -0.172) 0.445 2.972 ( 2.558 0.000 0.199) 2.566 2.974 ( 1.963 0.000 0.085) 1.965 3.016 ( 3.256 0.000 0.463) 3.289 3.032 ( 2.130 0.000 0.823) 2.283 3.048 ( 1.661 0.000 -2.425) 2.939 3.065 ( 0.084 0.000 -1.485) 1.488 3.085 ( -0.965 0.000 -0.107) 0.971 3.087 ( -1.642 0.000 -0.458) 1.705 3.120 ( 0.091 0.000 0.371) 0.382 3.137 ( -0.412 0.000 -1.193) 1.262 3.172 ( -0.164 0.000 0.744) 0.762 3.182 ( -0.078 0.000 -0.417) 0.424 3.381 ( -2.281 0.000 -0.823) 2.425 3.386 ( -1.864 0.000 -1.296) 2.270 3.421 ( -2.103 0.000 0.870) 2.276 3.437 ( -1.819 0.000 -0.807) 1.990 3.447 ( -1.110 0.000 1.922) 2.220 3.458 ( -1.393 0.000 3.221) 3.509 3.485 ( -1.123 0.000 -1.905) 2.211 3.510 ( -1.930 0.000 -1.566) 2.485 3.518 ( 0.239 0.000 0.324) 0.402 3.537 ( -0.912 0.000 -0.626) 1.107 3.555 ( -0.458 0.000 1.364) 1.439 3.565 ( -0.789 0.000 -0.466) 0.916 3.617 ( 0.202 0.000 -0.313) 0.373 3.618 ( -0.196 0.000 -0.709) 0.736 3.686 ( -1.097 0.000 0.885) 1.409 3.687 ( -0.202 0.000 0.077) 0.217 3.704 ( -0.778 0.000 1.492) 1.682 3.710 ( -0.011 0.000 1.159) 1.159 3.735 ( -0.598 0.000 -0.247) 0.647 3.751 ( -2.638 0.000 -1.511) 3.040 3.765 ( -1.055 0.000 0.541) 1.185 3.767 ( -0.115 0.000 0.489) 0.503 3.780 ( -1.506 0.000 -0.434) 1.567 3.785 ( -0.292 0.000 -1.082) 1.121 3.802 ( -2.010 0.000 1.168) 2.324 3.824 ( -1.251 0.000 -1.061) 1.641 3.825 ( -2.118 0.000 1.394) 2.535 3.845 ( -0.645 0.000 0.013) 0.645 3.850 ( -0.217 0.000 0.793) 0.822 3.854 ( -0.234 0.000 0.653) 0.693 3.870 ( -1.592 0.000 -0.064) 1.594 3.884 ( 0.868 0.000 -0.364) 0.941 3.908 ( -0.490 0.000 -0.376) 0.618 3.922 ( -0.705 0.000 -1.017) 1.237 3.932 ( 0.182 0.000 -0.003) 0.182 3.934 ( 0.035 0.000 0.251) 0.253 3.939 ( -1.169 0.000 -0.076) 1.172 3.950 ( 0.618 0.000 -1.044) 1.213 3.994 ( -1.868 0.000 0.410) 1.912 4.005 ( -1.770 0.000 -1.001) 2.033 4.110 ( 1.359 0.000 1.762) 2.225 4.126 ( 2.015 0.000 0.573) 2.095 4.147 ( 2.105 0.000 0.868) 2.277 4.183 ( 1.557 0.000 -2.086) 2.603 4.249 ( 0.057 0.000 -0.046) 0.074 4.253 ( 0.043 0.000 -0.393) 0.395 4.283 ( -0.383 0.000 -0.074) 0.390 4.291 ( -0.403 0.000 -0.695) 0.803 4.296 ( -0.287 0.000 1.613) 1.639 4.316 ( 0.170 0.000 -0.227) 0.283 4.341 ( 0.067 0.000 0.714) 0.717 4.346 ( -1.438 0.000 0.124) 1.444 4.374 ( -1.848 0.000 -1.082) 2.141 4.379 ( -1.164 0.000 -1.177) 1.655 4.393 ( -1.675 0.000 -0.509) 1.751 4.400 ( -1.214 0.000 -0.968) 1.553 4.435 ( 0.559 0.000 0.625) 0.838 4.440 ( 2.029 0.000 1.123) 2.319 4.465 ( 1.525 0.000 1.124) 1.894 4.494 ( 1.998 0.000 0.557) 2.074 4.498 ( 1.060 0.000 -0.199) 1.078 4.516 ( 3.148 0.000 -3.129) 4.439 4.522 ( 0.356 0.000 0.867) 0.937 4.530 ( -0.163 0.000 -0.055) 0.172 4.563 ( 0.989 0.000 2.090) 2.312 4.585 ( 3.614 0.000 0.238) 3.622 4.594 ( 1.214 0.000 2.682) 2.944 4.604 ( 1.087 0.000 -0.294) 1.126 4.623 ( 0.068 0.000 -1.953) 1.954 4.635 ( 1.641 0.000 0.377) 1.684 4.642 ( 2.435 0.000 -1.242) 2.733 4.645 ( 0.206 0.000 -1.660) 1.673 4.669 ( -1.264 0.000 -0.628) 1.411 4.674 ( -1.390 0.000 -0.568) 1.501 4.705 ( 0.214 0.000 0.359) 0.418 4.711 ( -0.058 0.000 -0.319) 0.324 4.746 ( -1.647 0.000 3.685) 4.036 4.749 ( -1.164 0.000 3.608) 3.791 4.769 ( -1.268 0.000 2.712) 2.994 4.809 ( -0.179 0.000 1.048) 1.063 4.825 ( -1.801 0.000 -3.272) 3.735 4.831 ( -0.351 0.000 1.632) 1.669 4.842 ( -3.100 0.000 2.645) 4.075 4.884 ( -1.327 0.000 -1.183) 1.778 4.900 ( -1.935 0.000 0.993) 2.175 4.948 ( -4.825 0.000 -0.463) 4.847 4.962 ( -6.235 0.000 -1.201) 6.350 4.979 ( -1.700 0.000 -3.321) 3.731 5.069 ( 0.713 0.000 0.361) 0.799 5.073 ( -0.254 0.000 -0.402) 0.476 5.086 ( 0.205 0.000 1.355) 1.371 5.088 ( 0.061 0.000 0.603) 0.606 5.102 ( -0.446 0.000 -0.536) 0.697 5.102 ( -2.745 0.000 0.016) 2.745 5.172 ( -1.469 0.000 -0.763) 1.655 5.175 ( 0.107 0.000 -0.842) 0.849 5.218 ( 0.331 0.000 0.971) 1.026 5.240 ( -0.059 0.000 -1.064) 1.065 5.275 ( -1.565 0.000 -0.641) 1.691 5.280 ( -0.597 0.000 -1.304) 1.434 5.394 ( 0.130 0.000 2.046) 2.050 5.405 ( 0.891 0.000 2.233) 2.404 5.429 ( -0.723 0.000 1.114) 1.328 5.442 ( -2.481 0.000 0.684) 2.574 5.454 ( -0.484 0.000 -3.549) 3.582 5.469 ( -3.152 0.000 -1.769) 3.614 5.472 ( -2.353 0.000 0.960) 2.541 5.503 ( -2.375 0.000 -1.578) 2.851 5.521 ( -1.512 0.000 1.857) 2.394 5.548 ( -2.045 0.000 -0.113) 2.048 5.562 ( -1.956 0.000 0.782) 2.106 5.571 ( -2.277 0.000 -0.144) 2.281 5.602 ( -0.941 0.000 1.744) 1.982 5.641 ( -3.009 0.000 -1.919) 3.569 5.695 ( -2.524 0.000 -0.040) 2.524 5.705 ( -1.883 0.000 -1.024) 2.143 5.723 ( -3.178 0.000 0.817) 3.281 5.736 ( -3.583 0.000 -0.479) 3.615 5.744 ( -3.431 0.000 0.283) 3.443 5.753 ( -3.995 0.000 -0.532) 4.030 ======================= Grid point 24 (12/16) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-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 2.84e-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 2.84e-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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 11.103 0.000 3.342) 11.595 0.834 ( 9.126 0.000 -2.058) 9.355 0.921 ( 8.163 0.000 5.260) 9.711 0.967 ( 5.739 0.000 -1.780) 6.009 0.979 ( 1.060 0.000 4.261) 4.391 0.983 ( -6.307 0.000 1.260) 6.432 1.021 ( 0.963 0.000 -1.783) 2.027 1.060 ( -0.838 0.000 2.986) 3.102 1.075 ( 3.946 0.000 1.143) 4.108 1.107 ( -2.436 0.000 -3.525) 4.285 1.130 ( -4.117 0.000 0.605) 4.161 1.143 ( -1.087 0.000 -1.312) 1.704 1.156 ( -1.137 0.000 0.267) 1.168 1.187 ( 1.519 0.000 -3.048) 3.405 1.198 ( -2.550 0.000 0.680) 2.639 1.213 ( -0.155 0.000 -0.143) 0.211 1.288 ( 1.956 0.000 3.464) 3.978 1.308 ( 0.920 0.000 0.108) 0.926 1.323 ( 1.972 0.000 -1.582) 2.528 1.353 ( -1.108 0.000 0.405) 1.180 1.360 ( 1.022 0.000 1.418) 1.748 1.369 ( 4.112 0.000 -1.414) 4.348 1.380 ( 3.470 0.000 1.462) 3.766 1.402 ( 1.681 0.000 -1.285) 2.116 1.410 ( 0.880 0.000 0.121) 0.888 1.423 ( 2.902 0.000 -1.372) 3.210 1.429 ( -0.585 0.000 -1.336) 1.458 1.440 ( 2.075 0.000 -2.995) 3.643 1.491 ( 5.978 0.000 0.055) 5.978 1.496 ( 1.949 0.000 -0.804) 2.109 1.498 ( 4.002 0.000 -0.679) 4.059 1.526 ( 3.935 0.000 -1.112) 4.089 1.556 ( 2.313 0.000 1.265) 2.637 1.561 ( 1.020 0.000 0.053) 1.022 1.572 ( 0.706 0.000 0.340) 0.784 1.588 ( -0.394 0.000 -1.251) 1.312 1.601 ( 1.872 0.000 0.494) 1.937 1.606 ( 5.601 0.000 -0.196) 5.604 1.616 ( 1.304 0.000 2.052) 2.431 1.628 ( 2.470 0.000 1.071) 2.692 1.639 ( -0.348 0.000 1.272) 1.318 1.650 ( 3.132 0.000 -0.077) 3.133 1.663 ( 0.587 0.000 1.410) 1.528 1.665 ( 0.163 0.000 2.779) 2.784 1.678 ( 0.094 0.000 -0.127) 0.158 1.689 ( 0.462 0.000 -0.806) 0.929 1.692 ( 0.619 0.000 -1.080) 1.245 1.703 ( 0.967 0.000 -1.193) 1.536 1.712 ( -0.076 0.000 0.733) 0.737 1.723 ( -1.040 0.000 -0.493) 1.151 1.724 ( 1.366 0.000 0.469) 1.444 1.732 ( -1.957 0.000 -0.141) 1.962 1.747 ( -0.827 0.000 -0.176) 0.845 1.769 ( -1.240 0.000 0.801) 1.476 1.781 ( 3.580 0.000 -2.109) 4.155 1.798 ( -0.714 0.000 0.926) 1.169 1.798 ( -0.308 0.000 -0.752) 0.812 1.805 ( -0.655 0.000 -1.617) 1.745 1.826 ( 3.714 0.000 -0.094) 3.715 1.842 ( 2.814 0.000 -2.294) 3.631 1.864 ( -1.756 0.000 0.575) 1.847 1.875 ( -0.119 0.000 0.254) 0.280 1.877 ( -1.995 0.000 1.516) 2.506 1.890 ( -1.543 0.000 2.978) 3.354 1.902 ( -0.410 0.000 0.449) 0.608 1.911 ( 0.455 0.000 0.243) 0.516 1.937 ( -2.664 0.000 -1.261) 2.948 1.943 ( -3.722 0.000 -4.115) 5.549 1.971 ( -3.198 0.000 0.642) 3.262 1.984 ( -1.029 0.000 0.088) 1.033 2.005 ( -2.873 0.000 -1.232) 3.126 2.013 ( -3.534 0.000 -1.888) 4.007 2.055 ( -0.972 0.000 1.120) 1.483 2.078 ( -1.291 0.000 -1.107) 1.701 2.080 ( -3.483 0.000 1.062) 3.641 2.093 ( -2.654 0.000 -0.198) 2.661 2.153 ( 0.463 0.000 0.990) 1.093 2.168 ( -0.080 0.000 1.446) 1.449 2.180 ( -0.683 0.000 -1.182) 1.365 2.185 ( -2.437 0.000 0.166) 2.443 2.222 ( 1.100 0.000 0.321) 1.146 2.231 ( 0.172 0.000 -0.991) 1.005 2.246 ( -1.140 0.000 -0.309) 1.181 2.253 ( -1.634 0.000 -0.514) 1.713 2.271 ( -0.100 0.000 1.264) 1.267 2.290 ( -1.742 0.000 0.965) 1.991 2.312 ( -0.236 0.000 -1.511) 1.530 2.317 ( -0.488 0.000 -1.417) 1.498 2.473 ( 0.844 0.000 -0.030) 0.845 2.474 ( 0.077 0.000 0.074) 0.107 2.495 ( -2.025 0.000 0.356) 2.056 2.502 ( -2.082 0.000 -0.262) 2.098 2.541 ( 0.501 0.000 0.720) 0.877 2.565 ( 0.441 0.000 -1.797) 1.850 2.567 ( -2.053 0.000 0.708) 2.172 2.586 ( -1.792 0.000 -1.134) 2.120 2.635 ( -0.210 0.000 0.548) 0.587 2.647 ( -1.560 0.000 0.820) 1.762 2.649 ( -0.571 0.000 -0.751) 0.943 2.663 ( -1.883 0.000 -0.834) 2.060 2.837 ( 0.704 0.000 2.794) 2.881 2.845 ( -0.063 0.000 1.981) 1.982 2.861 ( 1.073 0.000 0.028) 1.073 2.872 ( 0.108 0.000 -0.514) 0.525 2.922 ( 0.619 0.000 0.954) 1.137 2.932 ( -0.763 0.000 0.271) 0.810 2.944 ( 0.964 0.000 -0.737) 1.214 2.957 ( 0.141 0.000 -1.911) 1.916 3.007 ( 1.191 0.000 0.945) 1.520 3.028 ( -1.129 0.000 1.259) 1.691 3.028 ( 2.288 0.000 -1.167) 2.569 3.058 ( -0.332 0.000 -1.645) 1.678 3.078 ( 1.058 0.000 -0.242) 1.085 3.083 ( 1.189 0.000 0.541) 1.306 3.085 ( 1.760 0.000 -1.126) 2.089 3.100 ( 0.722 0.000 -1.120) 1.333 3.129 ( 1.096 0.000 0.435) 1.179 3.139 ( 0.713 0.000 -0.577) 0.917 3.157 ( -1.255 0.000 0.663) 1.419 3.163 ( -1.442 0.000 -0.066) 1.443 3.354 ( -0.132 0.000 -0.495) 0.513 3.368 ( 0.349 0.000 -1.811) 1.844 3.376 ( -2.091 0.000 0.294) 2.111 3.396 ( -2.103 0.000 -1.538) 2.605 3.425 ( -0.691 0.000 1.826) 1.953 3.430 ( -1.114 0.000 2.265) 2.525 3.458 ( -0.831 0.000 -1.682) 1.876 3.467 ( -1.665 0.000 -1.718) 2.392 3.525 ( 0.637 0.000 0.487) 0.802 3.537 ( 0.502 0.000 0.363) 0.619 3.541 ( -0.777 0.000 0.777) 1.099 3.551 ( -0.751 0.000 0.258) 0.794 3.623 ( 0.823 0.000 0.149) 0.837 3.624 ( 0.972 0.000 -0.185) 0.990 3.654 ( -2.070 0.000 1.340) 2.466 3.666 ( -2.708 0.000 -0.292) 2.724 3.681 ( -0.122 0.000 0.467) 0.482 3.684 ( -0.341 0.000 0.040) 0.343 3.705 ( -2.224 0.000 -0.246) 2.237 3.706 ( -1.833 0.000 -0.319) 1.861 3.744 ( -0.156 0.000 1.488) 1.497 3.753 ( -0.123 0.000 0.040) 0.130 3.761 ( -1.766 0.000 1.293) 2.189 3.764 ( -0.798 0.000 0.300) 0.852 3.789 ( 0.436 0.000 0.595) 0.738 3.801 ( -0.687 0.000 0.910) 1.141 3.816 ( 0.504 0.000 -1.386) 1.475 3.832 ( -0.774 0.000 -1.458) 1.651 3.842 ( -0.062 0.000 1.382) 1.383 3.850 ( -0.758 0.000 1.404) 1.596 3.863 ( 0.849 0.000 -0.599) 1.039 3.882 ( -1.007 0.000 -1.310) 1.653 3.908 ( 0.602 0.000 0.606) 0.854 3.921 ( 0.330 0.000 -0.427) 0.540 3.921 ( -0.440 0.000 0.383) 0.583 3.931 ( -0.398 0.000 -0.351) 0.531 3.954 ( 1.071 0.000 0.306) 1.113 3.969 ( 0.916 0.000 -1.190) 1.502 3.970 ( -0.718 0.000 0.320) 0.786 3.983 ( -0.615 0.000 -1.048) 1.215 4.173 ( 4.944 0.000 1.679) 5.221 4.187 ( 3.941 0.000 1.102) 4.092 4.216 ( 4.362 0.000 -0.439) 4.384 4.232 ( 2.947 0.000 -1.280) 3.213 4.247 ( -0.726 0.000 0.611) 0.949 4.260 ( 0.775 0.000 -0.600) 0.980 4.273 ( -1.514 0.000 0.097) 1.517 4.277 ( -0.095 0.000 -0.483) 0.492 4.285 ( -1.268 0.000 0.794) 1.496 4.294 ( -4.334 0.000 0.105) 4.335 4.306 ( -2.974 0.000 0.227) 2.983 4.314 ( -3.184 0.000 -0.287) 3.197 4.334 ( 0.203 0.000 0.025) 0.204 4.338 ( -1.808 0.000 -0.164) 1.815 4.344 ( -2.307 0.000 0.033) 2.307 4.345 ( -0.824 0.000 -0.413) 0.922 4.482 ( 2.915 0.000 -0.691) 2.996 4.488 ( 2.037 0.000 -0.933) 2.241 4.499 ( 1.000 0.000 1.245) 1.596 4.519 ( 0.756 0.000 0.629) 0.984 4.521 ( 0.917 0.000 0.960) 1.328 4.526 ( -0.535 0.000 -0.718) 0.895 4.537 ( -0.976 0.000 -1.696) 1.956 4.537 ( 0.145 0.000 -1.106) 1.115 4.588 ( 2.039 0.000 2.374) 3.129 4.604 ( -0.176 0.000 1.703) 1.712 4.611 ( -0.227 0.000 1.322) 1.341 4.616 ( 0.502 0.000 0.117) 0.515 4.632 ( -0.669 0.000 -0.589) 0.891 4.638 ( -1.828 0.000 0.928) 2.050 4.644 ( 0.761 0.000 -1.966) 2.109 4.658 ( -0.277 0.000 -0.943) 0.983 4.663 ( 1.353 0.000 2.040) 2.447 4.700 ( 1.970 0.000 -0.191) 1.979 4.703 ( -2.353 0.000 3.783) 4.455 4.716 ( 1.431 0.000 0.523) 1.523 4.741 ( -0.768 0.000 3.042) 3.137 4.744 ( 3.260 0.000 -1.437) 3.563 4.754 ( 1.977 0.000 1.208) 2.316 4.786 ( -2.885 0.000 -0.662) 2.960 4.792 ( -0.854 0.000 -1.313) 1.566 4.805 ( -0.594 0.000 -0.040) 0.595 4.822 ( -3.411 0.000 -0.680) 3.478 4.838 ( -4.532 0.000 -2.896) 5.378 4.855 ( -0.299 0.000 0.971) 1.016 4.876 ( -1.592 0.000 1.356) 2.091 4.887 ( 1.451 0.000 -2.121) 2.570 4.932 ( -2.683 0.000 -3.744) 4.606 5.056 ( 0.386 0.000 1.195) 1.256 5.074 ( -1.128 0.000 0.637) 1.295 5.074 ( 0.604 0.000 -0.678) 0.908 5.088 ( -0.639 0.000 -0.883) 1.090 5.126 ( 2.049 0.000 0.635) 2.145 5.139 ( 2.425 0.000 -0.490) 2.474 5.156 ( -0.869 0.000 0.776) 1.165 5.171 ( -0.787 0.000 -0.713) 1.062 5.232 ( 0.955 0.000 1.164) 1.505 5.249 ( -0.894 0.000 0.465) 1.007 5.250 ( 1.150 0.000 -0.537) 1.269 5.272 ( -0.520 0.000 -1.994) 2.061 5.372 ( -1.347 0.000 2.892) 3.190 5.385 ( -2.366 0.000 1.304) 2.701 5.415 ( -1.071 0.000 -1.804) 2.098 5.428 ( -1.595 0.000 -2.074) 2.616 5.438 ( 1.051 0.000 0.895) 1.381 5.439 ( 1.245 0.000 -0.121) 1.251 5.452 ( -0.241 0.000 -0.262) 0.356 5.469 ( -1.152 0.000 -1.255) 1.704 5.499 ( -0.446 0.000 1.489) 1.554 5.516 ( -2.020 0.000 1.057) 2.279 5.518 ( -0.515 0.000 -0.400) 0.652 5.532 ( -1.599 0.000 -0.282) 1.623 5.611 ( 1.316 0.000 0.330) 1.356 5.618 ( 0.692 0.000 -0.477) 0.841 5.648 ( -2.295 0.000 0.459) 2.340 5.656 ( -2.801 0.000 -0.465) 2.839 5.682 ( -0.637 0.000 0.374) 0.739 5.692 ( -0.593 0.000 -0.599) 0.843 5.693 ( -1.621 0.000 0.131) 1.627 5.701 ( -1.418 0.000 -0.528) 1.513 ======================= Grid point 28 (13/16) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-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 2.84e-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 2.84e-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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 0.000 -7.233 10.011) 12.351 0.447 ( 0.000 7.233 10.011) 12.351 0.466 ( 0.000 -10.683 8.496) 13.650 0.466 ( 0.000 10.683 8.496) 13.650 0.635 ( 0.000 -6.919 -8.674) 11.096 0.635 ( 0.000 6.919 -8.674) 11.096 0.652 ( 0.000 -6.299 -10.113) 11.915 0.652 ( 0.000 6.299 -10.113) 11.915 0.798 ( 0.000 -16.738 11.347) 20.221 0.798 ( 0.000 16.738 11.347) 20.221 0.906 ( 0.000 -4.212 -0.575) 4.251 0.906 ( 0.000 4.212 -0.575) 4.251 0.963 ( 0.000 -0.942 0.897) 1.300 0.963 ( 0.000 0.942 0.897) 1.300 1.022 ( 0.000 -1.768 -0.119) 1.772 1.022 ( 0.000 1.768 -0.119) 1.772 1.040 ( 0.000 -1.611 2.023) 2.586 1.040 ( 0.000 1.611 2.023) 2.586 1.131 ( 0.000 -4.752 -3.979) 6.198 1.131 ( 0.000 4.752 -3.979) 6.198 1.186 ( 0.000 -7.685 0.908) 7.738 1.186 ( 0.000 7.685 0.908) 7.738 1.274 ( 0.000 -9.285 -8.583) 12.645 1.274 ( 0.000 9.285 -8.583) 12.645 1.332 ( 0.000 -1.753 3.846) 4.227 1.332 ( 0.000 1.753 3.846) 4.227 1.399 ( 0.000 -3.963 4.382) 5.908 1.399 ( 0.000 3.963 4.382) 5.908 1.416 ( 0.000 -1.199 -3.461) 3.663 1.416 ( 0.000 1.199 -3.461) 3.663 1.477 ( 0.000 -2.812 -2.078) 3.497 1.477 ( 0.000 2.812 -2.078) 3.497 1.488 ( 0.000 -2.090 1.570) 2.614 1.488 ( 0.000 2.090 1.570) 2.614 1.521 ( 0.000 -0.953 0.124) 0.961 1.521 ( 0.000 0.953 0.124) 0.961 1.540 ( 0.000 -2.089 -1.859) 2.796 1.540 ( 0.000 2.089 -1.859) 2.796 1.555 ( 0.000 -0.134 -2.097) 2.101 1.555 ( 0.000 0.134 -2.097) 2.101 1.617 ( 0.000 -0.990 -0.133) 0.999 1.617 ( 0.000 0.990 -0.133) 0.999 1.628 ( 0.000 -1.670 -1.850) 2.492 1.628 ( 0.000 1.670 -1.850) 2.492 1.671 ( 0.000 -2.261 0.740) 2.379 1.671 ( 0.000 2.261 0.740) 2.379 1.677 ( 0.000 -1.038 0.592) 1.196 1.677 ( 0.000 1.038 0.592) 1.196 1.748 ( 0.000 -0.553 1.982) 2.058 1.748 ( 0.000 0.553 1.982) 2.058 1.776 ( 0.000 -0.060 0.200) 0.209 1.776 ( 0.000 0.060 0.200) 0.209 1.807 ( 0.000 -1.253 1.233) 1.758 1.807 ( 0.000 1.253 1.233) 1.758 1.844 ( 0.000 -0.392 -2.278) 2.311 1.844 ( 0.000 0.392 -2.278) 2.311 1.902 ( 0.000 -2.490 2.942) 3.854 1.902 ( 0.000 2.490 2.942) 3.854 1.935 ( 0.000 -1.371 3.793) 4.034 1.935 ( 0.000 1.371 3.793) 4.034 1.961 ( 0.000 -1.874 -1.956) 2.709 1.961 ( 0.000 1.874 -1.956) 2.709 2.005 ( 0.000 -3.864 -1.136) 4.027 2.005 ( 0.000 3.864 -1.136) 4.027 2.009 ( 0.000 -2.058 0.816) 2.214 2.009 ( 0.000 2.058 0.816) 2.214 2.033 ( 0.000 -2.602 -1.205) 2.868 2.033 ( 0.000 2.602 -1.205) 2.868 2.065 ( 0.000 -1.749 2.561) 3.101 2.065 ( 0.000 1.749 2.561) 3.101 2.105 ( 0.000 -1.882 -0.030) 1.882 2.105 ( 0.000 1.882 -0.030) 1.882 2.140 ( 0.000 -3.002 -1.938) 3.573 2.140 ( 0.000 3.002 -1.938) 3.573 2.150 ( 0.000 -0.035 -2.241) 2.241 2.150 ( 0.000 0.035 -2.241) 2.241 2.191 ( 0.000 -1.491 1.331) 1.999 2.191 ( 0.000 1.491 1.331) 1.999 2.217 ( 0.000 -0.892 1.284) 1.563 2.217 ( 0.000 0.892 1.284) 1.563 2.247 ( 0.000 -1.873 -2.419) 3.059 2.247 ( 0.000 1.873 -2.419) 3.059 2.264 ( 0.000 -0.225 -3.226) 3.234 2.264 ( 0.000 0.225 -3.226) 3.234 2.288 ( 0.000 -1.001 1.420) 1.737 2.288 ( 0.000 1.001 1.420) 1.737 2.334 ( 0.000 -0.348 -1.995) 2.025 2.334 ( 0.000 0.348 -1.995) 2.025 2.468 ( 0.000 -3.714 3.740) 5.271 2.468 ( 0.000 3.714 3.740) 5.271 2.476 ( 0.000 -2.430 2.996) 3.857 2.476 ( 0.000 2.430 2.996) 3.857 2.502 ( 0.000 -2.345 1.123) 2.600 2.502 ( 0.000 2.345 1.123) 2.600 2.549 ( 0.000 -3.778 -3.071) 4.869 2.549 ( 0.000 3.778 -3.071) 4.869 2.706 ( 0.000 -0.002 -0.330) 0.330 2.706 ( 0.000 0.002 -0.330) 0.330 2.712 ( 0.000 -1.208 -0.532) 1.320 2.712 ( 0.000 1.208 -0.532) 1.320 2.783 ( 0.000 -0.775 2.284) 2.412 2.783 ( 0.000 0.775 2.284) 2.412 2.826 ( 0.000 -1.285 -2.425) 2.744 2.826 ( 0.000 1.285 -2.425) 2.744 2.886 ( 0.000 -1.844 -0.377) 1.882 2.886 ( 0.000 1.844 -0.377) 1.882 2.896 ( 0.000 -1.394 -1.106) 1.780 2.896 ( 0.000 1.394 -1.106) 1.780 2.951 ( 0.000 -0.768 1.411) 1.607 2.951 ( 0.000 0.768 1.411) 1.607 2.978 ( 0.000 -1.094 -0.505) 1.205 2.978 ( 0.000 1.094 -0.505) 1.205 3.029 ( 0.000 -1.178 0.941) 1.508 3.029 ( 0.000 1.178 0.941) 1.508 3.053 ( 0.000 -1.800 -1.100) 2.109 3.053 ( 0.000 1.800 -1.100) 2.109 3.160 ( 0.000 -0.159 1.438) 1.447 3.160 ( 0.000 0.159 1.438) 1.447 3.177 ( 0.000 -1.604 -0.060) 1.605 3.177 ( 0.000 1.604 -0.060) 1.605 3.415 ( 0.000 -0.034 0.798) 0.799 3.415 ( 0.000 0.034 0.798) 0.799 3.432 ( 0.000 -0.256 -0.814) 0.853 3.432 ( 0.000 0.256 -0.814) 0.853 3.490 ( 0.000 -0.023 1.187) 1.187 3.490 ( 0.000 0.023 1.187) 1.187 3.530 ( 0.000 -2.398 -1.944) 3.087 3.530 ( 0.000 2.398 -1.944) 3.087 3.555 ( 0.000 -1.305 1.443) 1.945 3.555 ( 0.000 1.305 1.443) 1.945 3.573 ( 0.000 -0.896 0.929) 1.291 3.573 ( 0.000 0.896 0.929) 1.291 3.625 ( 0.000 -1.728 -1.393) 2.220 3.625 ( 0.000 1.728 -1.393) 2.220 3.636 ( 0.000 -0.250 -2.393) 2.406 3.636 ( 0.000 0.250 -2.393) 2.406 3.708 ( 0.000 -0.810 1.194) 1.443 3.708 ( 0.000 0.810 1.194) 1.443 3.740 ( 0.000 -0.569 -1.727) 1.818 3.740 ( 0.000 0.569 -1.727) 1.818 3.777 ( 0.000 -0.533 0.646) 0.837 3.777 ( 0.000 0.533 0.646) 0.837 3.796 ( 0.000 -0.152 -1.257) 1.266 3.796 ( 0.000 0.152 -1.257) 1.266 3.823 ( 0.000 -0.249 1.162) 1.189 3.823 ( 0.000 0.249 1.162) 1.189 3.838 ( 0.000 -0.273 -0.382) 0.470 3.838 ( 0.000 0.273 -0.382) 0.470 3.891 ( 0.000 -0.445 1.730) 1.786 3.891 ( 0.000 0.445 1.730) 1.786 3.920 ( 0.000 -0.592 -1.771) 1.868 3.920 ( 0.000 0.592 -1.771) 1.868 3.934 ( 0.000 -0.034 1.116) 1.117 3.934 ( 0.000 0.034 1.116) 1.117 3.949 ( 0.000 -1.367 -0.260) 1.392 3.949 ( 0.000 1.367 -0.260) 1.392 4.016 ( 0.000 -2.886 1.172) 3.115 4.016 ( 0.000 2.886 1.172) 3.115 4.040 ( 0.000 -3.155 -1.667) 3.569 4.040 ( 0.000 3.155 -1.667) 3.569 4.111 ( 0.000 -0.129 1.203) 1.210 4.111 ( 0.000 0.129 1.203) 1.210 4.129 ( 0.000 -0.580 -0.594) 0.831 4.129 ( 0.000 0.580 -0.594) 0.831 4.264 ( 0.000 -0.770 -0.011) 0.770 4.264 ( 0.000 0.770 -0.011) 0.770 4.272 ( 0.000 -1.064 -0.802) 1.332 4.272 ( 0.000 1.064 -0.802) 1.332 4.305 ( 0.000 -0.479 1.870) 1.930 4.305 ( 0.000 0.479 1.870) 1.930 4.336 ( 0.000 -0.996 -0.961) 1.384 4.336 ( 0.000 0.996 -0.961) 1.384 4.355 ( 0.000 -0.288 1.041) 1.080 4.355 ( 0.000 0.288 1.041) 1.080 4.374 ( 0.000 -1.203 -0.917) 1.513 4.374 ( 0.000 1.203 -0.917) 1.513 4.414 ( 0.000 -0.709 0.968) 1.200 4.414 ( 0.000 0.709 0.968) 1.200 4.432 ( 0.000 -0.388 -0.858) 0.942 4.432 ( 0.000 0.388 -0.858) 0.942 4.481 ( 0.000 -1.697 0.597) 1.799 4.481 ( 0.000 1.697 0.597) 1.799 4.488 ( 0.000 -0.244 -0.503) 0.559 4.488 ( 0.000 0.244 -0.503) 0.559 4.526 ( 0.000 -0.879 1.247) 1.526 4.526 ( 0.000 0.879 1.247) 1.526 4.560 ( 0.000 -1.802 -2.151) 2.806 4.560 ( 0.000 1.802 -2.151) 2.806 4.633 ( 0.000 -0.523 1.647) 1.728 4.633 ( 0.000 0.523 1.647) 1.728 4.645 ( 0.000 -0.408 0.521) 0.662 4.645 ( 0.000 0.408 0.521) 0.662 4.695 ( 0.000 -0.505 -0.078) 0.511 4.695 ( 0.000 0.505 -0.078) 0.511 4.709 ( 0.000 -0.669 -1.485) 1.629 4.709 ( 0.000 0.669 -1.485) 1.629 4.776 ( 0.000 -1.111 3.585) 3.753 4.776 ( 0.000 1.111 3.585) 3.753 4.829 ( 0.000 -1.534 -0.536) 1.625 4.829 ( 0.000 1.534 -0.536) 1.625 4.917 ( 0.000 -0.649 1.152) 1.322 4.917 ( 0.000 0.649 1.152) 1.322 4.944 ( 0.000 -0.621 -0.478) 0.784 4.944 ( 0.000 0.621 -0.478) 0.784 4.963 ( 0.000 -1.717 1.703) 2.419 4.963 ( 0.000 1.717 1.703) 2.419 4.987 ( 0.000 -1.946 -0.598) 2.036 4.987 ( 0.000 1.946 -0.598) 2.036 5.070 ( 0.000 -3.397 0.052) 3.398 5.070 ( 0.000 3.397 0.052) 3.398 5.077 ( 0.000 -0.606 -0.425) 0.740 5.077 ( 0.000 0.606 -0.425) 0.740 5.137 ( 0.000 -0.117 1.251) 1.257 5.137 ( 0.000 0.117 1.251) 1.257 5.185 ( 0.000 -1.360 -4.214) 4.428 5.185 ( 0.000 1.360 -4.214) 4.428 5.327 ( 0.000 -1.342 0.402) 1.401 5.327 ( 0.000 1.342 0.402) 1.401 5.339 ( 0.000 -0.615 -1.398) 1.527 5.339 ( 0.000 0.615 -1.398) 1.527 5.464 ( 0.000 -0.766 1.344) 1.546 5.464 ( 0.000 0.766 1.344) 1.546 5.506 ( 0.000 -1.846 -1.490) 2.372 5.506 ( 0.000 1.846 -1.490) 2.372 5.541 ( 0.000 -1.676 3.075) 3.502 5.541 ( 0.000 1.676 3.075) 3.502 5.569 ( 0.000 -1.313 0.880) 1.580 5.569 ( 0.000 1.313 0.880) 1.580 5.589 ( 0.000 -1.507 0.107) 1.511 5.589 ( 0.000 1.507 0.107) 1.511 5.638 ( 0.000 -1.239 -1.917) 2.282 5.638 ( 0.000 1.239 -1.917) 2.282 5.703 ( 0.000 -0.684 0.875) 1.111 5.703 ( 0.000 0.684 0.875) 1.111 5.727 ( 0.000 -1.010 -1.329) 1.670 5.727 ( 0.000 1.010 -1.329) 1.670 5.873 ( 0.000 -0.515 3.284) 3.324 5.873 ( 0.000 0.515 3.284) 3.324 5.946 ( 0.000 -0.000 -4.092) 4.092 5.946 ( 0.000 0.000 -4.092) 4.092 ======================= Grid point 30 (14/16) ======================= q-point: ( 0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-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 2.84e-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 2.84e-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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 6.268 0.000 7.200) 9.546 0.554 ( 7.977 -0.000 8.794) 11.873 0.646 ( 4.309 0.000 -7.225) 8.412 0.681 ( 11.574 0.000 6.203) 13.132 0.690 ( 16.303 -0.000 5.652) 17.255 0.715 ( 6.026 0.000 -6.477) 8.847 0.809 ( 11.305 0.000 -4.941) 12.338 0.815 ( 13.348 0.000 -6.592) 14.887 0.849 ( 10.828 0.000 4.651) 11.785 0.886 ( 7.589 0.000 7.637) 10.767 0.948 ( 5.622 -0.000 -2.276) 6.066 0.952 ( 4.320 -0.000 0.102) 4.321 0.974 ( 2.145 -0.000 1.755) 2.771 1.012 ( 4.175 0.000 1.164) 4.335 1.059 ( 4.354 -0.000 -1.455) 4.590 1.069 ( 3.655 0.000 -3.039) 4.754 1.100 ( 5.445 0.000 2.507) 5.994 1.110 ( 6.535 -0.000 3.918) 7.620 1.175 ( 3.897 -0.000 -4.698) 6.104 1.179 ( 4.412 0.000 -2.595) 5.118 1.217 ( 3.641 0.000 1.249) 3.849 1.235 ( 3.806 -0.000 1.956) 4.279 1.290 ( 1.193 -0.000 -2.996) 3.225 1.316 ( 2.676 0.000 -7.906) 8.347 1.334 ( 1.108 -0.000 2.405) 2.648 1.347 ( 1.200 0.000 0.741) 1.410 1.383 ( -2.679 0.000 -0.847) 2.810 1.398 ( -1.095 0.000 3.565) 3.729 1.409 ( -0.701 0.000 -3.204) 3.280 1.423 ( 1.891 0.000 3.980) 4.406 1.447 ( -0.650 0.000 -0.160) 0.670 1.473 ( -1.078 0.000 0.901) 1.405 1.478 ( -2.158 0.000 0.112) 2.161 1.499 ( -0.388 -0.000 0.482) 0.618 1.510 ( -2.005 0.000 -1.416) 2.454 1.513 ( 0.302 -0.000 -0.898) 0.947 1.526 ( 0.827 0.000 -0.774) 1.133 1.542 ( 0.118 0.000 0.845) 0.853 1.547 ( 0.953 -0.000 -3.618) 3.741 1.569 ( 0.237 0.000 -1.923) 1.938 1.580 ( -2.490 0.000 -0.064) 2.491 1.608 ( -0.280 0.000 0.310) 0.417 1.616 ( -0.913 0.000 -2.715) 2.865 1.636 ( 0.738 0.000 -2.768) 2.864 1.663 ( -0.056 0.000 0.472) 0.476 1.666 ( -0.292 0.000 0.042) 0.295 1.678 ( 0.269 0.000 0.981) 1.017 1.696 ( 0.792 0.000 0.168) 0.810 1.721 ( -1.584 0.000 0.962) 1.854 1.756 ( -1.551 0.000 -1.621) 2.244 1.771 ( 0.580 -0.000 2.085) 2.165 1.772 ( -1.619 0.000 0.867) 1.836 1.790 ( -0.516 -0.000 0.777) 0.933 1.799 ( -2.465 0.000 -1.527) 2.899 1.811 ( -0.298 -0.000 1.187) 1.223 1.837 ( -1.242 -0.000 -1.516) 1.960 1.868 ( -3.276 0.000 1.792) 3.734 1.895 ( -0.189 0.000 1.785) 1.795 1.917 ( -1.758 -0.000 4.650) 4.971 1.919 ( -4.121 0.000 -2.043) 4.599 1.928 ( -1.107 -0.000 3.550) 3.718 1.937 ( -1.674 0.000 -1.592) 2.310 1.979 ( -1.690 -0.000 0.082) 1.692 1.980 ( -2.115 0.000 0.644) 2.211 1.992 ( -1.556 -0.000 0.739) 1.722 2.003 ( -1.334 0.000 0.206) 1.350 2.010 ( -2.213 0.000 0.500) 2.268 2.023 ( -1.678 0.000 0.647) 1.798 2.057 ( 1.022 -0.000 -2.446) 2.651 2.063 ( -0.497 0.000 -2.009) 2.070 2.075 ( -2.378 -0.000 -1.631) 2.883 2.081 ( -1.856 0.000 -2.675) 3.255 2.111 ( -0.366 0.000 1.190) 1.245 2.150 ( -0.632 0.000 -2.296) 2.381 2.158 ( 0.932 0.000 0.973) 1.348 2.177 ( -0.927 0.000 -1.254) 1.560 2.206 ( -0.782 0.000 0.246) 0.820 2.210 ( -0.445 0.000 1.359) 1.430 2.221 ( -0.458 0.000 0.041) 0.460 2.233 ( 0.080 0.000 -0.135) 0.157 2.246 ( -0.295 -0.000 -2.285) 2.303 2.250 ( 1.019 0.000 -1.469) 1.788 2.259 ( -0.529 0.000 2.042) 2.109 2.275 ( 0.635 -0.000 -0.443) 0.774 2.294 ( 0.226 0.000 3.062) 3.070 2.320 ( -0.371 0.000 -1.111) 1.171 2.332 ( 2.017 0.000 -2.788) 3.441 2.351 ( 0.731 0.000 -2.005) 2.134 2.465 ( 0.793 0.000 3.342) 3.435 2.477 ( 0.279 0.000 2.534) 2.550 2.508 ( 2.181 0.000 -1.074) 2.431 2.524 ( -0.465 0.000 -1.659) 1.723 2.529 ( 3.995 0.000 0.772) 4.069 2.545 ( 3.721 0.000 2.328) 4.389 2.552 ( 0.680 -0.000 -1.674) 1.806 2.573 ( 2.565 0.000 -0.246) 2.576 2.685 ( -1.897 0.000 0.786) 2.054 2.707 ( 0.204 -0.000 0.211) 0.293 2.714 ( -1.146 -0.000 -1.443) 1.843 2.716 ( -0.254 0.000 0.101) 0.274 2.804 ( 2.152 0.000 0.473) 2.203 2.817 ( 3.151 0.000 0.203) 3.157 2.825 ( 0.078 0.000 -1.664) 1.666 2.830 ( 1.432 0.000 -1.309) 1.940 2.869 ( -0.157 0.000 1.045) 1.057 2.875 ( -1.113 -0.000 0.837) 1.393 2.898 ( -0.843 -0.000 -0.332) 0.906 2.899 ( 0.894 0.000 -1.344) 1.614 2.954 ( 2.654 0.000 1.450) 3.024 2.973 ( 0.002 0.000 2.788) 2.788 3.005 ( 2.018 -0.000 -2.567) 3.265 3.020 ( 1.636 -0.000 -1.392) 2.148 3.032 ( -0.019 0.000 0.755) 0.755 3.034 ( 1.586 0.000 0.567) 1.684 3.054 ( 0.310 -0.000 -1.452) 1.484 3.054 ( 0.648 0.000 -1.643) 1.766 3.142 ( -1.216 0.000 0.761) 1.434 3.156 ( -0.946 0.000 -0.512) 1.075 3.178 ( -0.565 0.000 0.959) 1.113 3.184 ( 0.563 0.000 0.666) 0.872 3.421 ( -0.531 0.000 0.480) 0.716 3.424 ( 0.369 0.000 0.679) 0.773 3.436 ( -0.361 0.000 -0.116) 0.379 3.442 ( -0.046 0.000 -1.496) 1.497 3.474 ( -0.625 0.000 2.731) 2.801 3.500 ( 0.531 0.000 0.271) 0.596 3.520 ( -0.927 0.000 -1.279) 1.580 3.523 ( -0.401 -0.000 -0.616) 0.735 3.538 ( -1.570 0.000 1.211) 1.983 3.550 ( -0.050 -0.000 0.468) 0.471 3.552 ( -1.053 0.000 0.329) 1.103 3.582 ( -0.759 0.000 -1.191) 1.412 3.616 ( 0.253 0.000 0.561) 0.615 3.627 ( 0.271 -0.000 -0.544) 0.607 3.646 ( 0.290 -0.000 -2.224) 2.243 3.651 ( 0.803 0.000 -2.059) 2.210 3.711 ( 0.723 0.000 0.490) 0.873 3.723 ( 0.565 -0.000 1.875) 1.959 3.727 ( -0.190 0.000 -1.297) 1.310 3.761 ( 0.778 0.000 -1.594) 1.774 3.771 ( -0.227 0.000 0.824) 0.855 3.781 ( -0.242 0.000 1.123) 1.148 3.797 ( 0.318 0.000 -1.607) 1.638 3.804 ( -0.132 0.000 -1.068) 1.076 3.827 ( -0.127 0.000 0.994) 1.002 3.828 ( 0.135 -0.000 1.494) 1.500 3.839 ( -0.855 0.000 -0.138) 0.866 3.854 ( 1.468 0.000 -0.953) 1.750 3.879 ( -0.815 0.000 0.710) 1.081 3.885 ( -1.163 0.000 1.306) 1.748 3.893 ( -1.874 0.000 0.292) 1.897 3.904 ( -0.555 0.000 -1.352) 1.462 3.920 ( -1.811 -0.000 1.544) 2.379 3.923 ( -0.943 0.000 -0.769) 1.217 3.928 ( -0.987 0.000 -0.706) 1.214 3.951 ( -0.506 0.000 -0.946) 1.073 3.993 ( -1.638 0.000 0.895) 1.866 4.000 ( -1.527 -0.000 1.342) 2.032 4.016 ( -1.842 0.000 -1.557) 2.412 4.028 ( -1.544 0.000 -1.716) 2.308 4.112 ( 0.445 0.000 0.848) 0.957 4.118 ( -0.335 -0.000 0.945) 1.002 4.122 ( 0.685 0.000 -0.233) 0.724 4.129 ( 0.344 0.000 -0.203) 0.399 4.254 ( -0.652 0.000 0.140) 0.667 4.264 ( -0.585 0.000 -0.868) 1.046 4.267 ( 0.065 -0.000 0.308) 0.315 4.275 ( 0.439 0.000 -0.480) 0.650 4.303 ( 0.327 0.000 0.925) 0.981 4.318 ( 0.165 0.000 -0.530) 0.555 4.333 ( 1.126 0.000 2.112) 2.393 4.348 ( 0.976 0.000 0.816) 1.272 4.364 ( -0.681 0.000 -0.354) 0.768 4.379 ( 0.143 0.000 0.681) 0.696 4.383 ( 1.666 -0.000 -1.974) 2.583 4.401 ( 1.963 0.000 -1.498) 2.470 4.423 ( 0.500 -0.000 0.470) 0.686 4.427 ( 1.385 0.000 1.381) 1.956 4.429 ( 0.502 -0.000 -0.157) 0.526 4.448 ( 1.348 0.000 -0.375) 1.399 4.482 ( 0.594 0.000 0.837) 1.026 4.494 ( 1.083 0.000 1.529) 1.874 4.503 ( 0.482 0.000 -1.287) 1.374 4.525 ( 1.950 0.000 -1.243) 2.312 4.538 ( 1.802 0.000 0.571) 1.890 4.543 ( 1.504 0.000 1.470) 2.103 4.554 ( 1.748 0.000 -0.997) 2.013 4.586 ( 1.362 0.000 -2.247) 2.628 4.603 ( -1.426 0.000 2.236) 2.652 4.629 ( -0.771 0.000 1.567) 1.747 4.638 ( -0.471 0.000 -0.780) 0.911 4.646 ( -0.024 0.000 0.106) 0.109 4.694 ( -0.183 0.000 -0.049) 0.190 4.695 ( 0.103 -0.000 -0.197) 0.222 4.702 ( -0.292 0.000 -0.988) 1.030 4.709 ( -0.451 -0.000 -1.391) 1.462 4.770 ( -0.666 -0.000 3.445) 3.509 4.772 ( -0.374 0.000 2.954) 2.977 4.819 ( -0.704 0.000 -0.762) 1.038 4.824 ( -0.766 0.000 -0.953) 1.223 4.881 ( -2.249 0.000 3.116) 3.843 4.912 ( -1.386 0.000 1.788) 2.262 4.921 ( -1.965 0.000 1.404) 2.415 4.946 ( -0.159 0.000 -1.666) 1.673 4.953 ( -1.600 -0.000 1.455) 2.163 4.971 ( 0.084 0.000 0.116) 0.143 4.979 ( -0.901 0.000 -1.743) 1.963 5.000 ( -1.885 0.000 -2.682) 3.278 5.028 ( -1.703 -0.000 1.466) 2.247 5.060 ( -0.712 0.000 -1.234) 1.425 5.072 ( 0.147 0.000 0.756) 0.770 5.082 ( -0.617 0.000 0.388) 0.729 5.132 ( -0.160 0.000 1.053) 1.065 5.134 ( -0.252 -0.000 0.605) 0.656 5.155 ( -1.663 0.000 -2.145) 2.714 5.181 ( -1.278 0.000 -4.307) 4.492 5.289 ( -2.628 0.000 0.606) 2.697 5.295 ( -5.111 0.000 2.950) 5.901 5.305 ( -1.031 0.000 -1.394) 1.734 5.346 ( -0.976 0.000 -2.281) 2.481 5.411 ( -2.506 0.000 2.627) 3.630 5.451 ( -2.122 0.000 0.780) 2.261 5.464 ( -2.490 0.000 -1.526) 2.920 5.482 ( -2.286 -0.000 -0.452) 2.330 5.509 ( -2.406 0.000 2.606) 3.547 5.520 ( -2.216 0.000 1.934) 2.941 5.544 ( -1.552 -0.000 1.688) 2.293 5.555 ( -2.812 0.000 -2.025) 3.465 5.565 ( -1.878 -0.000 -0.317) 1.904 5.567 ( -1.336 0.000 1.713) 2.172 5.601 ( -2.510 0.000 -1.468) 2.908 5.607 ( -2.527 0.000 -0.742) 2.633 5.673 ( -1.723 -0.000 0.144) 1.729 5.683 ( -2.157 -0.000 0.673) 2.260 5.685 ( -2.446 0.000 -1.343) 2.790 5.705 ( -2.571 -0.000 -1.068) 2.784 5.816 ( -4.069 0.000 1.522) 4.345 5.824 ( -4.332 0.000 1.618) 4.625 5.847 ( -5.729 0.000 -1.593) 5.947 5.852 ( -6.486 -0.000 -1.265) 6.608 ======================= Grid point 32 (15/16) ======================= q-point: ( 0.29 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-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 2.84e-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 2.84e-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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 9.960 0.000 3.663) 10.612 0.730 ( 9.173 0.000 6.246) 11.098 0.753 ( 6.798 0.000 -3.027) 7.442 0.831 ( 6.358 0.000 4.168) 7.602 0.852 ( 7.386 -0.000 -4.519) 8.658 0.908 ( 6.715 -0.000 8.873) 11.128 0.954 ( 4.539 0.000 -5.244) 6.936 0.998 ( 4.581 0.000 1.811) 4.926 1.040 ( 4.154 0.000 -2.335) 4.765 1.091 ( 8.820 -0.000 -3.953) 9.665 1.095 ( 4.442 0.000 0.201) 4.447 1.118 ( 6.288 -0.000 -2.241) 6.676 1.144 ( 7.998 0.000 0.511) 8.014 1.177 ( 8.355 0.000 -2.770) 8.802 1.196 ( 11.330 0.000 0.413) 11.338 1.206 ( 10.136 0.000 0.454) 10.146 1.237 ( 5.657 0.000 1.170) 5.776 1.237 ( 3.506 -0.000 1.173) 3.697 1.246 ( 3.582 -0.000 -0.317) 3.596 1.266 ( 2.843 0.000 -1.342) 3.144 1.293 ( 3.502 0.000 2.335) 4.209 1.298 ( 3.345 -0.000 1.089) 3.517 1.319 ( -0.883 0.000 -0.302) 0.933 1.321 ( 1.579 -0.000 -0.290) 1.606 1.341 ( 2.370 0.000 1.150) 2.634 1.357 ( 1.847 -0.000 2.017) 2.735 1.373 ( 1.971 0.000 2.280) 3.013 1.382 ( 2.634 0.000 -0.811) 2.756 1.412 ( -0.882 -0.000 -1.752) 1.961 1.443 ( 0.279 -0.000 1.275) 1.306 1.456 ( 0.442 0.000 0.536) 0.695 1.475 ( 5.004 -0.000 -1.335) 5.180 1.477 ( 2.251 0.000 1.305) 2.603 1.500 ( 0.762 0.000 0.427) 0.874 1.505 ( 0.922 -0.000 1.679) 1.915 1.518 ( 3.127 0.000 -0.876) 3.248 1.538 ( 0.889 0.000 0.874) 1.247 1.563 ( 3.461 0.000 -1.020) 3.608 1.564 ( 1.742 -0.000 2.451) 3.007 1.573 ( 0.878 -0.000 -3.313) 3.428 1.598 ( 0.788 -0.000 -0.694) 1.050 1.614 ( 0.840 -0.000 -1.255) 1.510 1.618 ( 1.525 0.000 -4.823) 5.059 1.652 ( 0.147 -0.000 -2.786) 2.790 1.669 ( 0.982 0.000 0.724) 1.220 1.673 ( -1.894 0.000 -0.477) 1.953 1.681 ( 2.273 0.000 -0.521) 2.332 1.692 ( 0.014 0.000 1.277) 1.277 1.698 ( -0.257 0.000 -2.062) 2.078 1.721 ( 0.227 0.000 -1.651) 1.667 1.754 ( -2.344 0.000 1.816) 2.965 1.759 ( 0.109 0.000 1.307) 1.312 1.761 ( -1.125 -0.000 0.824) 1.394 1.778 ( -2.148 0.000 1.068) 2.399 1.798 ( -1.456 -0.000 0.083) 1.458 1.805 ( -0.964 0.000 -2.308) 2.501 1.813 ( -1.393 0.000 -1.611) 2.130 1.825 ( -3.974 -0.000 -2.538) 4.715 1.858 ( -3.668 0.000 3.739) 5.238 1.885 ( -1.540 0.000 0.202) 1.553 1.891 ( -2.526 0.000 1.268) 2.827 1.899 ( -2.400 -0.000 1.587) 2.877 1.929 ( -3.581 0.000 -0.650) 3.640 1.930 ( -3.575 -0.000 -0.026) 3.576 1.935 ( -3.927 0.000 0.736) 3.995 1.955 ( -1.913 0.000 1.386) 2.362 1.982 ( -1.144 0.000 0.525) 1.259 1.989 ( -2.171 -0.000 -1.940) 2.911 2.005 ( -3.854 0.000 -0.617) 3.903 2.048 ( -1.642 -0.000 -3.562) 3.922 2.053 ( -0.506 0.000 0.049) 0.508 2.060 ( -1.848 0.000 -0.605) 1.944 2.115 ( -0.325 0.000 1.217) 1.260 2.131 ( -0.240 0.000 -1.035) 1.062 2.142 ( -1.401 -0.000 0.197) 1.415 2.151 ( -1.469 0.000 -0.768) 1.657 2.173 ( -2.366 0.000 0.908) 2.534 2.184 ( -2.264 0.000 2.034) 3.044 2.196 ( -2.986 0.000 0.703) 3.068 2.202 ( -0.693 0.000 -2.197) 2.304 2.223 ( -1.749 -0.000 1.395) 2.238 2.252 ( -0.380 -0.000 0.898) 0.975 2.261 ( -0.271 0.000 -2.140) 2.157 2.265 ( -1.376 0.000 -0.203) 1.390 2.291 ( -0.489 0.000 3.394) 3.429 2.315 ( -0.688 0.000 0.295) 0.748 2.341 ( -0.324 0.000 -1.807) 1.836 2.353 ( -0.471 0.000 -2.040) 2.093 2.477 ( -0.246 0.000 0.478) 0.538 2.486 ( 0.646 0.000 2.025) 2.126 2.500 ( -1.378 -0.000 -1.617) 2.124 2.531 ( -0.585 -0.000 -1.689) 1.787 2.556 ( 0.388 0.000 0.264) 0.469 2.574 ( -0.607 0.000 -0.728) 0.948 2.584 ( -0.324 0.000 1.456) 1.492 2.608 ( 0.073 0.000 -0.369) 0.376 2.644 ( -1.339 0.000 0.999) 1.671 2.675 ( -2.078 0.000 -1.802) 2.750 2.697 ( -1.581 0.000 0.810) 1.777 2.700 ( -1.197 0.000 0.740) 1.407 2.847 ( 1.670 0.000 -0.156) 1.677 2.853 ( 0.525 0.000 0.625) 0.816 2.859 ( 1.429 0.000 0.070) 1.431 2.868 ( 1.217 0.000 0.512) 1.320 2.873 ( 1.833 -0.000 -0.179) 1.841 2.888 ( 1.660 0.000 1.413) 2.180 2.898 ( 1.154 -0.000 -1.493) 1.886 2.910 ( 0.495 0.000 0.523) 0.720 2.992 ( 1.680 0.000 0.233) 1.696 3.012 ( 2.341 0.000 1.593) 2.832 3.020 ( 0.552 -0.000 -1.920) 1.997 3.034 ( 1.793 0.000 -0.494) 1.860 3.047 ( 0.888 0.000 -0.298) 0.937 3.066 ( 0.801 0.000 0.464) 0.926 3.073 ( 1.013 0.000 -2.672) 2.858 3.075 ( 1.083 0.000 -0.602) 1.239 3.120 ( -0.491 0.000 0.355) 0.606 3.135 ( -0.893 0.000 -1.140) 1.448 3.159 ( -0.883 0.000 1.426) 1.677 3.180 ( -0.952 0.000 -0.468) 1.061 3.390 ( -2.009 -0.000 0.478) 2.065 3.407 ( -2.175 0.000 0.626) 2.263 3.413 ( -1.501 -0.000 -0.021) 1.501 3.419 ( -1.736 0.000 -2.465) 3.014 3.455 ( -1.462 0.000 3.002) 3.340 3.493 ( -1.777 -0.000 -0.450) 1.833 3.496 ( -2.123 -0.000 -0.253) 2.138 3.503 ( -1.956 0.000 -0.918) 2.160 3.517 ( 0.464 0.000 0.088) 0.472 3.530 ( -0.808 -0.000 -0.140) 0.820 3.552 ( 0.068 0.000 -0.043) 0.081 3.562 ( -0.761 0.000 -0.254) 0.802 3.629 ( -0.333 0.000 -0.037) 0.335 3.630 ( 0.624 -0.000 1.312) 1.453 3.641 ( -0.322 0.000 -0.771) 0.835 3.657 ( -0.414 0.000 -1.083) 1.159 3.710 ( -0.995 -0.000 0.889) 1.335 3.714 ( -1.472 -0.000 2.112) 2.574 3.723 ( -0.750 0.000 -0.861) 1.142 3.757 ( -1.624 0.000 -1.929) 2.521 3.772 ( -0.628 0.000 1.202) 1.356 3.773 ( -0.214 -0.000 1.369) 1.385 3.791 ( -1.195 0.000 -0.539) 1.311 3.793 ( -1.642 -0.000 -0.575) 1.739 3.810 ( -1.279 0.000 0.510) 1.377 3.812 ( -1.157 0.000 2.218) 2.502 3.831 ( 0.870 0.000 -1.392) 1.642 3.839 ( -1.569 0.000 1.960) 2.511 3.867 ( -0.566 -0.000 0.626) 0.844 3.868 ( -0.147 0.000 -2.054) 2.060 3.875 ( -1.059 -0.000 -1.400) 1.756 3.886 ( -0.328 -0.000 2.502) 2.524 3.893 ( -0.765 0.000 -1.801) 1.957 3.913 ( 0.195 0.000 0.288) 0.348 3.920 ( -0.153 0.000 -0.266) 0.307 3.932 ( -1.015 0.000 -1.361) 1.698 3.965 ( -0.778 0.000 0.484) 0.916 3.976 ( -0.727 0.000 1.079) 1.301 3.981 ( -0.890 -0.000 -1.208) 1.501 3.998 ( -1.085 0.000 -1.203) 1.620 4.124 ( 1.533 -0.000 1.844) 2.398 4.127 ( 1.646 0.000 1.871) 2.492 4.153 ( 2.112 -0.000 -1.012) 2.342 4.156 ( 2.345 0.000 -0.951) 2.530 4.245 ( -0.141 0.000 0.019) 0.142 4.257 ( -0.085 0.000 -1.066) 1.069 4.272 ( 0.306 -0.000 0.878) 0.930 4.287 ( 0.601 0.000 0.012) 0.601 4.299 ( -0.636 0.000 0.074) 0.641 4.319 ( -0.473 0.000 -1.103) 1.200 4.337 ( -0.400 0.000 0.878) 0.965 4.341 ( -1.345 0.000 0.192) 1.358 4.365 ( -0.685 0.000 0.577) 0.895 4.382 ( -1.711 0.000 0.200) 1.723 4.388 ( -1.331 -0.000 -1.052) 1.696 4.391 ( -2.311 0.000 -0.825) 2.454 4.418 ( 0.934 0.000 2.030) 2.235 4.447 ( 0.718 -0.000 2.242) 2.354 4.460 ( 1.470 0.000 -1.987) 2.472 4.487 ( 1.894 0.000 -1.322) 2.309 4.511 ( 2.269 0.000 0.785) 2.401 4.514 ( 1.166 0.000 1.752) 2.105 4.520 ( 1.677 0.000 -0.059) 1.678 4.542 ( 0.544 0.000 0.245) 0.596 4.578 ( 1.553 0.000 0.796) 1.745 4.589 ( 2.151 -0.000 0.283) 2.169 4.595 ( 0.601 0.000 0.237) 0.646 4.604 ( 1.722 -0.000 -0.997) 1.990 4.623 ( 0.646 0.000 1.348) 1.494 4.624 ( 1.514 0.000 -1.183) 1.921 4.635 ( 0.168 0.000 -1.996) 2.004 4.654 ( 1.401 0.000 -0.509) 1.491 4.685 ( -0.611 0.000 -0.264) 0.666 4.693 ( -0.844 0.000 -0.870) 1.212 4.699 ( 0.338 0.000 -0.126) 0.360 4.703 ( 0.760 0.000 -0.217) 0.791 4.751 ( -1.118 0.000 3.630) 3.798 4.763 ( -0.656 0.000 2.054) 2.156 4.796 ( -2.124 0.000 -1.145) 2.413 4.804 ( -0.819 0.000 -1.184) 1.440 4.836 ( -2.267 0.000 4.134) 4.715 4.856 ( -5.077 0.000 3.107) 5.952 4.866 ( -3.156 -0.000 1.940) 3.705 4.895 ( -3.720 0.000 1.599) 4.049 4.904 ( -2.893 -0.000 -1.737) 3.374 4.910 ( -4.339 0.000 -1.293) 4.528 4.938 ( -1.364 -0.000 -3.893) 4.125 4.944 ( -2.667 0.000 -3.739) 4.593 5.048 ( 1.483 0.000 1.306) 1.976 5.061 ( -0.709 0.000 1.615) 1.764 5.069 ( 1.287 0.000 -0.699) 1.465 5.077 ( 0.224 0.000 -0.097) 0.245 5.129 ( -0.147 0.000 0.207) 0.254 5.137 ( 0.564 0.000 0.587) 0.814 5.139 ( -0.005 -0.000 -0.847) 0.847 5.154 ( -0.216 -0.000 -1.133) 1.153 5.231 ( -0.949 0.000 1.899) 2.123 5.253 ( -0.885 0.000 1.415) 1.669 5.288 ( -0.855 -0.000 -2.407) 2.554 5.290 ( -2.793 0.000 -3.774) 4.695 5.405 ( -2.208 0.000 1.305) 2.565 5.405 ( 0.527 -0.000 2.400) 2.457 5.437 ( -1.792 0.000 -0.721) 1.931 5.442 ( -1.091 0.000 -0.717) 1.305 5.452 ( -1.920 0.000 1.311) 2.325 5.470 ( -2.305 0.000 1.340) 2.666 5.492 ( -3.199 0.000 -1.833) 3.687 5.506 ( -2.460 -0.000 -0.673) 2.551 5.530 ( -1.341 0.000 1.529) 2.033 5.535 ( -1.921 0.000 1.010) 2.170 5.559 ( -2.268 -0.000 -0.657) 2.361 5.563 ( -1.552 0.000 -0.902) 1.795 5.643 ( -1.375 -0.000 0.112) 1.380 5.648 ( -0.916 0.000 -0.022) 0.916 5.649 ( -0.899 0.000 -0.248) 0.933 5.653 ( -1.971 0.000 -0.708) 2.094 5.738 ( -3.565 0.000 0.536) 3.605 5.740 ( -3.743 0.000 0.300) 3.755 5.748 ( -4.126 0.000 -0.466) 4.152 5.752 ( -4.072 -0.000 -0.725) 4.136 ======================= Grid point 34 (16/16) ======================= q-point: ( 0.43 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-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 2.84e-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 2.84e-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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 9.968 0.000 1.810) 10.131 0.897 ( 6.882 0.000 4.043) 7.982 0.901 ( 7.451 -0.000 1.311) 7.565 0.950 ( 4.657 -0.000 -0.106) 4.658 0.983 ( 4.625 -0.000 -3.955) 6.085 1.005 ( 1.162 0.000 5.418) 5.541 1.025 ( 1.819 0.000 -4.175) 4.554 1.058 ( 0.831 0.000 1.914) 2.086 1.077 ( -7.846 0.000 0.291) 7.851 1.110 ( -3.803 0.000 3.795) 5.373 1.118 ( 3.793 0.000 -0.992) 3.920 1.148 ( 0.212 0.000 0.849) 0.875 1.176 ( -0.386 -0.000 -1.018) 1.089 1.189 ( -0.153 -0.000 -0.498) 0.521 1.198 ( -3.485 -0.000 -1.426) 3.765 1.202 ( -1.261 0.000 -1.127) 1.691 1.270 ( -1.878 0.000 4.429) 4.811 1.279 ( -2.150 0.000 1.213) 2.469 1.332 ( 1.342 0.000 -2.978) 3.266 1.343 ( 0.496 0.000 -0.917) 1.043 1.346 ( 2.219 -0.000 1.217) 2.531 1.350 ( 3.065 0.000 0.067) 3.066 1.372 ( 3.909 0.000 -1.120) 4.066 1.381 ( 2.075 -0.000 -2.240) 3.053 1.420 ( 2.441 0.000 1.902) 3.095 1.434 ( 2.750 -0.000 3.687) 4.600 1.436 ( 3.057 0.000 -0.360) 3.078 1.453 ( 4.218 -0.000 -1.379) 4.438 1.475 ( 2.654 0.000 1.343) 2.975 1.499 ( 3.443 0.000 -3.394) 4.834 1.513 ( -0.432 0.000 -1.341) 1.409 1.531 ( -2.172 0.000 0.580) 2.248 1.552 ( 1.897 0.000 0.893) 2.097 1.557 ( -0.131 0.000 -1.126) 1.134 1.564 ( 4.001 -0.000 1.384) 4.234 1.567 ( 2.048 0.000 -3.278) 3.865 1.579 ( 2.161 0.000 -1.329) 2.537 1.596 ( 1.634 -0.000 -1.601) 2.288 1.612 ( 6.776 0.000 1.440) 6.927 1.616 ( 3.157 0.000 0.653) 3.224 1.650 ( 1.448 -0.003 -1.236) 1.903 1.650 ( 0.970 0.003 2.064) 2.281 1.659 ( 3.086 0.000 2.395) 3.906 1.665 ( 2.703 0.000 -0.099) 2.705 1.677 ( 1.865 0.000 0.582) 1.954 1.693 ( -0.835 -0.000 -0.096) 0.840 1.699 ( -0.910 0.000 -1.914) 2.119 1.710 ( -0.165 -0.000 -0.414) 0.445 1.716 ( -1.110 0.000 1.695) 2.026 1.720 ( 0.004 -0.000 -1.026) 1.026 1.734 ( 0.260 0.000 0.161) 0.305 1.735 ( -0.114 -0.000 0.229) 0.256 1.742 ( -0.115 0.000 -1.539) 1.543 1.755 ( 1.233 0.000 -2.051) 2.393 1.766 ( -2.001 -0.000 1.203) 2.335 1.800 ( 1.911 0.000 -1.373) 2.353 1.812 ( 4.586 -0.000 1.890) 4.960 1.820 ( 0.695 0.000 0.441) 0.823 1.840 ( -0.696 -0.000 0.443) 0.825 1.842 ( -1.946 -0.000 0.166) 1.954 1.851 ( 1.069 0.000 0.166) 1.082 1.858 ( -3.126 0.000 0.896) 3.252 1.860 ( -0.163 0.000 0.092) 0.187 1.870 ( 0.013 0.000 -1.234) 1.234 1.881 ( 1.910 -0.000 -1.602) 2.493 1.901 ( -4.143 0.000 3.114) 5.183 1.928 ( -2.572 0.000 1.024) 2.769 1.936 ( -2.432 -0.000 -3.622) 4.363 1.956 ( -3.195 0.000 -2.405) 3.999 1.993 ( -5.157 0.000 -0.380) 5.171 2.002 ( -2.755 -0.000 -5.024) 5.730 2.007 ( -3.972 0.000 -1.784) 4.354 2.104 ( -0.456 -0.000 1.621) 1.684 2.106 ( -1.908 0.000 0.903) 2.111 2.119 ( -1.760 -0.000 0.313) 1.788 2.120 ( -1.700 0.000 -0.183) 1.710 2.146 ( 0.042 -0.000 1.395) 1.395 2.148 ( -0.453 0.000 2.263) 2.308 2.156 ( -0.314 0.000 1.262) 1.300 2.173 ( -1.851 0.000 0.562) 1.934 2.209 ( 0.558 -0.000 0.268) 0.619 2.232 ( -1.544 -0.000 -0.082) 1.546 2.244 ( -0.414 -0.000 0.803) 0.903 2.246 ( -0.758 0.000 0.461) 0.887 2.284 ( -0.037 0.000 0.729) 0.730 2.293 ( -1.002 -0.000 0.411) 1.083 2.337 ( -0.065 0.000 -2.344) 2.345 2.341 ( -0.518 0.000 -2.484) 2.537 2.469 ( -0.249 0.000 0.607) 0.657 2.479 ( -1.045 0.000 1.451) 1.788 2.487 ( 0.290 -0.000 -1.203) 1.238 2.506 ( -1.387 -0.000 -0.861) 1.633 2.546 ( -0.884 -0.000 0.053) 0.886 2.554 ( -1.578 0.000 0.824) 1.780 2.558 ( 0.006 0.000 -1.434) 1.434 2.576 ( -1.890 0.000 -1.354) 2.325 2.641 ( 0.422 0.000 0.470) 0.631 2.649 ( -0.526 -0.000 -0.505) 0.729 2.660 ( -1.657 0.000 0.444) 1.715 2.663 ( -1.861 0.000 0.263) 1.879 2.853 ( 0.397 0.000 1.432) 1.486 2.864 ( -0.801 0.000 1.382) 1.597 2.879 ( 0.463 0.000 -1.145) 1.235 2.885 ( -0.217 0.000 -0.612) 0.650 2.885 ( 1.281 -0.000 2.170) 2.520 2.900 ( -0.141 0.000 2.170) 2.175 2.934 ( 1.467 0.000 -1.897) 2.398 2.937 ( 1.169 -0.000 -1.143) 1.635 3.019 ( 0.610 -0.000 0.771) 0.983 3.023 ( -0.127 0.000 1.208) 1.215 3.047 ( 1.048 0.000 -1.856) 2.132 3.053 ( -0.048 -0.000 -1.389) 1.390 3.081 ( 1.090 0.000 0.263) 1.121 3.084 ( 1.682 0.000 0.266) 1.703 3.090 ( 0.807 0.000 -0.768) 1.114 3.098 ( 0.835 -0.000 -1.303) 1.547 3.125 ( 0.967 0.000 0.333) 1.022 3.133 ( 0.679 0.000 -0.577) 0.891 3.145 ( -0.683 0.000 0.897) 1.128 3.157 ( -1.300 0.000 -0.164) 1.310 3.359 ( -0.863 -0.000 0.572) 1.035 3.365 ( -1.532 0.000 0.538) 1.624 3.384 ( -0.852 -0.000 -1.341) 1.589 3.389 ( -1.119 0.000 -2.486) 2.726 3.430 ( -0.381 0.000 1.538) 1.584 3.449 ( -1.966 0.000 0.228) 1.979 3.459 ( -1.326 0.000 -0.528) 1.428 3.460 ( -1.576 -0.000 -1.030) 1.883 3.524 ( 0.353 0.000 0.862) 0.931 3.534 ( 0.974 0.000 -0.394) 1.051 3.542 ( -1.159 0.000 1.120) 1.612 3.552 ( -0.558 0.000 0.055) 0.560 3.626 ( 0.423 0.000 0.224) 0.478 3.636 ( -0.010 0.000 0.197) 0.198 3.644 ( 0.740 0.000 -1.073) 1.303 3.649 ( 0.170 -0.000 -0.633) 0.655 3.681 ( -1.314 0.000 1.451) 1.958 3.687 ( -1.372 0.000 1.196) 1.820 3.700 ( -1.113 0.000 -0.359) 1.169 3.709 ( -2.270 0.000 -1.082) 2.514 3.752 ( -1.176 0.000 0.501) 1.279 3.754 ( -0.934 0.000 0.330) 0.990 3.755 ( -1.442 -0.000 1.033) 1.774 3.758 ( -0.940 0.000 0.955) 1.340 3.798 ( -0.282 -0.000 2.080) 2.099 3.799 ( -0.242 0.000 2.300) 2.312 3.832 ( 0.392 0.000 1.198) 1.261 3.843 ( -0.092 0.000 0.183) 0.204 3.850 ( -0.512 0.000 -1.084) 1.199 3.855 ( -0.648 0.000 -2.669) 2.747 3.867 ( 0.179 0.000 -1.656) 1.666 3.877 ( -0.739 0.000 -1.514) 1.685 3.899 ( 0.640 0.000 0.916) 1.118 3.908 ( -0.422 0.000 0.808) 0.912 3.923 ( 0.204 -0.000 -0.129) 0.241 3.924 ( 0.015 0.000 -0.753) 0.753 3.965 ( 0.365 0.000 0.738) 0.823 3.969 ( -0.109 0.000 1.011) 1.016 3.984 ( 0.552 -0.000 -1.104) 1.235 3.990 ( -0.028 0.000 -1.013) 1.014 4.182 ( 3.853 -0.000 1.748) 4.231 4.185 ( 3.874 0.000 1.861) 4.298 4.211 ( 3.342 -0.000 -1.047) 3.502 4.218 ( 3.625 0.000 -1.193) 3.816 4.244 ( -0.357 0.000 0.412) 0.545 4.260 ( 0.422 0.000 -0.915) 1.007 4.271 ( -0.947 0.000 0.696) 1.175 4.276 ( -1.394 0.000 0.188) 1.407 4.290 ( -0.813 0.000 0.189) 0.835 4.304 ( -2.331 0.000 0.353) 2.358 4.310 ( -3.155 -0.000 -0.242) 3.164 4.311 ( -1.200 0.000 -1.109) 1.634 4.322 ( -2.373 0.000 0.276) 2.389 4.332 ( -1.372 0.000 -0.419) 1.434 4.332 ( -0.604 -0.000 0.535) 0.807 4.343 ( -2.364 0.000 -0.299) 2.383 4.461 ( 1.903 0.000 1.308) 2.309 4.468 ( 0.921 0.000 1.869) 2.083 4.484 ( 0.947 0.000 -0.984) 1.365 4.500 ( -0.337 0.000 -0.736) 0.810 4.544 ( 1.105 -0.000 0.074) 1.107 4.546 ( 0.845 0.000 0.168) 0.862 4.550 ( 1.146 0.000 0.136) 1.154 4.556 ( 0.494 0.000 -0.037) 0.495 4.604 ( 1.576 0.000 0.353) 1.615 4.609 ( 0.556 0.000 -0.669) 0.869 4.615 ( 0.289 0.000 -1.451) 1.479 4.618 ( 0.189 -0.000 -0.068) 0.201 4.622 ( 0.157 -0.000 0.041) 0.163 4.641 ( 0.097 -0.000 -1.488) 1.492 4.644 ( -1.318 0.000 1.333) 1.875 4.659 ( -0.454 -0.000 0.957) 1.059 4.673 ( 0.699 0.000 2.048) 2.164 4.699 ( -0.594 0.000 2.289) 2.364 4.720 ( 1.834 -0.000 -1.616) 2.445 4.723 ( -0.164 -0.000 1.188) 1.200 4.739 ( -0.990 0.000 1.253) 1.597 4.750 ( 1.183 0.000 -0.504) 1.286 4.761 ( -0.157 -0.000 1.082) 1.093 4.767 ( -1.720 0.000 2.482) 3.020 4.788 ( -1.494 0.000 -1.346) 2.011 4.796 ( -1.799 0.000 -0.478) 1.861 4.814 ( -1.548 0.000 -1.311) 2.029 4.821 ( -2.399 0.000 -1.520) 2.840 4.870 ( -0.455 0.000 1.052) 1.147 4.874 ( -0.739 0.000 0.370) 0.827 4.903 ( -0.964 -0.000 -2.368) 2.556 4.909 ( -1.286 0.000 -2.246) 2.588 5.060 ( 0.366 0.000 0.918) 0.988 5.065 ( 0.117 0.000 0.932) 0.939 5.080 ( 0.212 0.000 -0.998) 1.020 5.084 ( 0.067 0.000 -0.946) 0.949 5.135 ( 0.837 0.000 0.567) 1.011 5.147 ( 0.039 0.000 0.760) 0.761 5.150 ( 0.874 0.000 -0.821) 1.199 5.160 ( 0.088 -0.000 -0.482) 0.490 5.234 ( 1.077 0.000 0.789) 1.335 5.249 ( 0.179 0.000 0.926) 0.944 5.261 ( -0.388 -0.000 -1.811) 1.852 5.268 ( -1.207 0.000 -1.041) 1.594 5.368 ( -1.072 0.000 1.909) 2.189 5.377 ( -1.950 0.000 2.394) 3.087 5.408 ( -1.075 0.000 -1.918) 2.199 5.419 ( -2.106 0.000 -1.664) 2.684 5.445 ( 1.241 -0.000 0.607) 1.381 5.452 ( 0.455 0.000 0.635) 0.782 5.462 ( -0.011 0.000 -1.309) 1.309 5.468 ( -1.184 -0.000 -0.781) 1.418 5.500 ( -1.097 0.000 1.410) 1.786 5.506 ( -1.143 0.000 1.464) 1.857 5.524 ( -0.969 -0.000 -0.747) 1.224 5.530 ( -1.463 0.000 -0.618) 1.588 5.634 ( 0.374 0.000 0.305) 0.483 5.640 ( 0.067 -0.000 0.444) 0.449 5.643 ( 0.733 0.000 -0.659) 0.986 5.646 ( 0.460 0.000 -0.274) 0.536 5.680 ( -2.142 0.000 0.147) 2.147 5.681 ( -1.916 -0.000 -0.020) 1.916 5.686 ( -2.277 -0.394 -0.286) 2.329 5.686 ( -2.158 0.394 -0.285) 2.212 =================== 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 3/10080 10.0 55.205 19.166 38.351 0.000 0.000 0.000 3/10080 20.0 12.818 3.733 7.539 0.000 0.000 0.000 3/10080 30.0 5.513 1.561 3.174 0.000 0.000 0.000 3/10080 40.0 3.246 0.903 1.845 0.000 0.000 0.000 3/10080 50.0 2.250 0.618 1.267 0.000 0.000 0.000 3/10080 60.0 1.714 0.467 0.958 0.000 0.000 0.000 3/10080 70.0 1.386 0.374 0.770 0.000 0.000 0.000 3/10080 80.0 1.165 0.313 0.645 0.000 0.000 0.000 3/10080 90.0 1.007 0.269 0.556 0.000 0.000 0.000 3/10080 100.0 0.888 0.237 0.489 0.000 0.000 0.000 3/10080 110.0 0.795 0.211 0.437 0.000 0.000 0.000 3/10080 120.0 0.720 0.191 0.395 0.000 0.000 0.000 3/10080 130.0 0.659 0.174 0.361 0.000 0.000 0.000 3/10080 140.0 0.607 0.160 0.333 0.000 0.000 0.000 3/10080 150.0 0.564 0.149 0.308 0.000 0.000 0.000 3/10080 160.0 0.526 0.139 0.287 0.000 0.000 0.000 3/10080 170.0 0.493 0.130 0.269 0.000 0.000 0.000 3/10080 180.0 0.464 0.122 0.253 0.000 0.000 0.000 3/10080 190.0 0.438 0.115 0.239 0.000 0.000 0.000 3/10080 200.0 0.416 0.109 0.227 0.000 0.000 0.000 3/10080 210.0 0.395 0.104 0.215 0.000 0.000 0.000 3/10080 220.0 0.376 0.099 0.205 0.000 0.000 0.000 3/10080 230.0 0.359 0.094 0.196 0.000 0.000 0.000 3/10080 240.0 0.344 0.090 0.187 0.000 0.000 0.000 3/10080 250.0 0.330 0.086 0.180 0.000 0.000 0.000 3/10080 260.0 0.317 0.083 0.173 0.000 0.000 0.000 3/10080 270.0 0.305 0.080 0.166 0.000 0.000 0.000 3/10080 280.0 0.294 0.077 0.160 0.000 0.000 0.000 3/10080 290.0 0.283 0.074 0.154 0.000 0.000 0.000 3/10080 300.0 0.274 0.072 0.149 0.000 0.000 0.000 3/10080 310.0 0.265 0.069 0.144 0.000 0.000 0.000 3/10080 320.0 0.256 0.067 0.140 0.000 0.000 0.000 3/10080 330.0 0.248 0.065 0.135 0.000 0.000 0.000 3/10080 340.0 0.241 0.063 0.131 0.000 0.000 0.000 3/10080 350.0 0.234 0.061 0.127 0.000 0.000 0.000 3/10080 360.0 0.227 0.060 0.124 0.000 0.000 0.000 3/10080 370.0 0.221 0.058 0.120 0.000 0.000 0.000 3/10080 380.0 0.215 0.056 0.117 0.000 0.000 0.000 3/10080 390.0 0.210 0.055 0.114 0.000 0.000 0.000 3/10080 400.0 0.204 0.053 0.111 0.000 0.000 0.000 3/10080 410.0 0.199 0.052 0.109 0.000 0.000 0.000 3/10080 420.0 0.195 0.051 0.106 0.000 0.000 0.000 3/10080 430.0 0.190 0.050 0.103 0.000 0.000 0.000 3/10080 440.0 0.186 0.049 0.101 0.000 0.000 0.000 3/10080 450.0 0.182 0.047 0.099 0.000 0.000 0.000 3/10080 460.0 0.178 0.046 0.097 0.000 0.000 0.000 3/10080 470.0 0.174 0.045 0.095 0.000 0.000 0.000 3/10080 480.0 0.170 0.044 0.093 0.000 0.000 0.000 3/10080 490.0 0.167 0.044 0.091 0.000 0.000 0.000 3/10080 500.0 0.163 0.043 0.089 0.000 0.000 0.000 3/10080 510.0 0.160 0.042 0.087 0.000 0.000 0.000 3/10080 520.0 0.157 0.041 0.085 0.000 0.000 0.000 3/10080 530.0 0.154 0.040 0.084 0.000 0.000 0.000 3/10080 540.0 0.151 0.039 0.082 0.000 0.000 0.000 3/10080 550.0 0.148 0.039 0.081 0.000 0.000 0.000 3/10080 560.0 0.146 0.038 0.079 0.000 0.000 0.000 3/10080 570.0 0.143 0.037 0.078 0.000 0.000 0.000 3/10080 580.0 0.141 0.037 0.076 0.000 0.000 0.000 3/10080 590.0 0.138 0.036 0.075 0.000 0.000 0.000 3/10080 600.0 0.136 0.036 0.074 0.000 0.000 0.000 3/10080 610.0 0.134 0.035 0.073 0.000 0.000 0.000 3/10080 620.0 0.132 0.034 0.072 0.000 0.000 0.000 3/10080 630.0 0.129 0.034 0.070 0.000 0.000 0.000 3/10080 640.0 0.127 0.033 0.069 0.000 0.000 0.000 3/10080 650.0 0.125 0.033 0.068 0.000 0.000 0.000 3/10080 660.0 0.124 0.032 0.067 0.000 0.000 0.000 3/10080 670.0 0.122 0.032 0.066 0.000 0.000 0.000 3/10080 680.0 0.120 0.031 0.065 0.000 0.000 0.000 3/10080 690.0 0.118 0.031 0.064 0.000 0.000 0.000 3/10080 700.0 0.116 0.030 0.063 0.000 0.000 0.000 3/10080 710.0 0.115 0.030 0.062 0.000 0.000 0.000 3/10080 720.0 0.113 0.030 0.062 0.000 0.000 0.000 3/10080 730.0 0.112 0.029 0.061 0.000 0.000 0.000 3/10080 740.0 0.110 0.029 0.060 0.000 0.000 0.000 3/10080 750.0 0.109 0.028 0.059 0.000 0.000 0.000 3/10080 760.0 0.107 0.028 0.058 0.000 0.000 0.000 3/10080 770.0 0.106 0.028 0.058 0.000 0.000 0.000 3/10080 780.0 0.104 0.027 0.057 0.000 0.000 0.000 3/10080 790.0 0.103 0.027 0.056 0.000 0.000 0.000 3/10080 800.0 0.102 0.027 0.055 0.000 0.000 0.000 3/10080 810.0 0.101 0.026 0.055 0.000 0.000 0.000 3/10080 820.0 0.099 0.026 0.054 0.000 0.000 0.000 3/10080 830.0 0.098 0.026 0.053 0.000 0.000 0.000 3/10080 840.0 0.097 0.025 0.053 0.000 0.000 0.000 3/10080 850.0 0.096 0.025 0.052 0.000 0.000 0.000 3/10080 860.0 0.095 0.025 0.052 0.000 0.000 0.000 3/10080 870.0 0.094 0.024 0.051 0.000 0.000 0.000 3/10080 880.0 0.093 0.024 0.050 0.000 0.000 0.000 3/10080 890.0 0.092 0.024 0.050 0.000 0.000 0.000 3/10080 900.0 0.091 0.024 0.049 0.000 0.000 0.000 3/10080 910.0 0.090 0.023 0.049 0.000 0.000 0.000 3/10080 920.0 0.089 0.023 0.048 0.000 0.000 0.000 3/10080 930.0 0.088 0.023 0.048 0.000 0.000 0.000 3/10080 940.0 0.087 0.023 0.047 0.000 0.000 0.000 3/10080 950.0 0.086 0.022 0.047 0.000 0.000 0.000 3/10080 960.0 0.085 0.022 0.046 0.000 0.000 0.000 3/10080 970.0 0.084 0.022 0.046 0.000 0.000 0.000 3/10080 980.0 0.083 0.022 0.045 0.000 0.000 0.000 3/10080 990.0 0.082 0.021 0.045 0.000 0.000 0.000 3/10080 1000.0 0.081 0.021 0.044 0.000 0.000 0.000 3/10080 Thermal conductivity related properties were written into "kappa-m723.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:35:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|