----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 14:18:04]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I2_13 (199) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.153492295000000 5.153492295000000 5.153492295000000 b 5.153492295000000 -5.153492295000000 5.153492295000000 c 5.153492295000000 5.153492295000000 -5.153492295000000 Atomic positions (fractional): *1 Cs 0.50000000000000 0.00000000000000 0.12171346579814 132.905 2 Cs 0.37828653420186 0.37828653420186 0.37828653420186 132.905 3 Cs 0.12171346579814 0.50000000000000 0.00000000000000 132.905 4 Cs 0.00000000000000 0.12171346579814 0.50000000000000 132.905 *5 Ba 0.50000000000000 0.00000000000000 0.57867858145607 137.327 6 Ba 0.00000000000000 0.57867858145607 0.50000000000000 137.327 7 Ba 0.57867858145607 0.50000000000000 0.00000000000000 137.327 8 Ba 0.92132141854393 0.92132141854393 0.92132141854393 137.327 *9 C 0.83943624443923 0.25000000000000 0.08943624443923 12.011 10 C 0.41056375556077 0.66056375556077 0.75000000000000 12.011 11 C 0.25000000000000 0.08943624443923 0.83943624443923 12.011 12 C 0.08943624443923 0.83943624443923 0.25000000000000 12.011 13 C 0.66056375556077 0.75000000000000 0.41056375556077 12.011 14 C 0.75000000000000 0.41056375556077 0.66056375556077 12.011 *15 O 0.53373431117665 0.75000000000000 0.28373431117665 15.999 16 O 0.25000000000000 0.21626568882335 0.96626568882335 15.999 *17 O 0.13468350715350 0.75619052985723 0.33586108768687 15.999 18 O 0.87849297729627 0.57967055782964 0.74380947014277 15.999 19 O 0.79882241946663 0.16413891231313 0.92032944217037 15.999 20 O 0.28373431117665 0.53373431117665 0.75000000000000 15.999 21 O 0.62150702270373 0.36531649284650 0.70117758053337 15.999 22 O 0.70117758053337 0.62150702270373 0.36531649284650 15.999 23 O 0.36531649284650 0.70117758053337 0.62150702270373 15.999 24 O 0.16413891231313 0.92032944217037 0.79882241946663 15.999 25 O 0.57967055782964 0.74380947014277 0.87849297729627 15.999 26 O 0.33586108768687 0.13468350715350 0.75619052985723 15.999 27 O 0.21626568882335 0.96626568882335 0.25000000000000 15.999 28 O 0.75000000000000 0.28373431117665 0.53373431117665 15.999 29 O 0.74380947014277 0.87849297729627 0.57967055782964 15.999 30 O 0.92032944217037 0.79882241946663 0.16413891231313 15.999 31 O 0.96626568882335 0.25000000000000 0.21626568882335 15.999 32 O 0.75619052985723 0.33586108768687 0.13468350715350 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.306984590000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.306984590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.306984590000001 Atomic positions (fractional): *1 Cs 0.31085673289907 0.81085673289907 0.68914326710093 132.905 > 1 2 Cs 0.18914326710093 0.18914326710093 0.18914326710093 132.905 > 2 3 Cs 0.18914326710093 0.81085673289907 0.31085673289907 132.905 > 3 4 Cs 0.31085673289907 0.18914326710093 0.81085673289907 132.905 > 4 5 Cs 0.81085673289907 0.31085673289907 0.18914326710093 132.905 > 1 6 Cs 0.68914326710093 0.68914326710093 0.68914326710093 132.905 > 2 7 Cs 0.68914326710093 0.31085673289907 0.81085673289907 132.905 > 3 8 Cs 0.81085673289907 0.68914326710093 0.31085673289907 132.905 > 4 *9 Ba 0.03933929072804 0.53933929072804 0.96066070927196 137.327 > 5 10 Ba 0.03933929072804 0.46066070927196 0.53933929072804 137.327 > 6 11 Ba 0.96066070927196 0.03933929072804 0.53933929072804 137.327 > 7 12 Ba 0.46066070927196 0.46066070927196 0.46066070927196 137.327 > 8 13 Ba 0.53933929072804 0.03933929072804 0.46066070927196 137.327 > 5 14 Ba 0.53933929072804 0.96066070927196 0.03933929072804 137.327 > 6 15 Ba 0.46066070927196 0.53933929072804 0.03933929072804 137.327 > 7 16 Ba 0.96066070927196 0.96066070927196 0.96066070927196 137.327 > 8 *17 C 0.75000000000000 0.33943624443923 0.50000000000000 12.011 > 9 18 C 0.50000000000000 0.25000000000000 0.16056375556077 12.011 > 10 19 C 0.33943624443923 0.50000000000000 0.75000000000000 12.011 > 11 20 C 0.00000000000000 0.25000000000000 0.83943624443923 12.011 > 12 21 C 0.25000000000000 0.16056375556077 0.50000000000000 12.011 > 13 22 C 0.66056375556077 0.00000000000000 0.75000000000000 12.011 > 14 23 C 0.25000000000000 0.83943624443923 0.00000000000000 12.011 > 9 24 C 0.00000000000000 0.75000000000000 0.66056375556077 12.011 > 10 25 C 0.83943624443923 0.00000000000000 0.25000000000000 12.011 > 11 26 C 0.50000000000000 0.75000000000000 0.33943624443923 12.011 > 12 27 C 0.75000000000000 0.66056375556077 0.00000000000000 12.011 > 13 28 C 0.16056375556077 0.50000000000000 0.25000000000000 12.011 > 14 *29 O 0.25000000000000 0.03373431117665 0.50000000000000 15.999 > 15 30 O 0.46626568882335 0.50000000000000 0.75000000000000 15.999 > 16 *31 O 0.97868405519530 0.35717703249157 0.77750647466193 15.999 > 17 32 O 0.72249352533807 0.02131594480470 0.85717703249157 15.999 > 18 33 O 0.14282296750843 0.77750647466193 0.02131594480470 15.999 > 19 34 O 0.50000000000000 0.25000000000000 0.03373431117665 15.999 > 20 35 O 0.22249352533807 0.47868405519530 0.14282296750843 15.999 > 21 36 O 0.14282296750843 0.22249352533807 0.47868405519530 15.999 > 22 37 O 0.97868405519530 0.64282296750843 0.72249352533807 15.999 > 23 38 O 0.27750647466193 0.52131594480470 0.64282296750843 15.999 > 24 39 O 0.52131594480470 0.35717703249157 0.22249352533807 15.999 > 25 40 O 0.27750647466193 0.47868405519530 0.85717703249157 15.999 > 26 41 O 0.00000000000000 0.25000000000000 0.96626568882335 15.999 > 27 42 O 0.53373431117665 0.00000000000000 0.75000000000000 15.999 > 28 43 O 0.35717703249157 0.22249352533807 0.52131594480470 15.999 > 29 44 O 0.02131594480470 0.14282296750843 0.77750647466193 15.999 > 30 45 O 0.75000000000000 0.46626568882335 0.50000000000000 15.999 > 31 46 O 0.85717703249157 0.27750647466193 0.47868405519530 15.999 > 32 47 O 0.75000000000000 0.53373431117665 0.00000000000000 15.999 > 15 48 O 0.96626568882335 0.00000000000000 0.25000000000000 15.999 > 16 49 O 0.47868405519530 0.85717703249157 0.27750647466193 15.999 > 17 50 O 0.22249352533807 0.52131594480470 0.35717703249157 15.999 > 18 51 O 0.64282296750843 0.27750647466193 0.52131594480470 15.999 > 19 52 O 0.00000000000000 0.75000000000000 0.53373431117665 15.999 > 20 53 O 0.72249352533807 0.97868405519530 0.64282296750843 15.999 > 21 54 O 0.64282296750843 0.72249352533807 0.97868405519530 15.999 > 22 55 O 0.47868405519530 0.14282296750843 0.22249352533807 15.999 > 23 56 O 0.77750647466193 0.02131594480470 0.14282296750843 15.999 > 24 57 O 0.02131594480470 0.85717703249157 0.72249352533807 15.999 > 25 58 O 0.77750647466193 0.97868405519530 0.35717703249157 15.999 > 26 59 O 0.50000000000000 0.75000000000000 0.46626568882335 15.999 > 27 60 O 0.03373431117665 0.50000000000000 0.25000000000000 15.999 > 28 61 O 0.85717703249157 0.72249352533807 0.02131594480470 15.999 > 29 62 O 0.52131594480470 0.64282296750843 0.27750647466193 15.999 > 30 63 O 0.25000000000000 0.96626568882335 0.00000000000000 15.999 > 31 64 O 0.35717703249157 0.77750647466193 0.97868405519530 15.999 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.306984590000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.306984590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.306984590000001 Atomic positions (fractional): *1 Cs 0.31085673289907 0.81085673289907 0.68914326710093 132.905 > 1 2 Cs 0.18914326710093 0.18914326710093 0.18914326710093 132.905 > 2 3 Cs 0.18914326710093 0.81085673289907 0.31085673289907 132.905 > 3 4 Cs 0.31085673289907 0.18914326710093 0.81085673289907 132.905 > 4 5 Cs 0.81085673289907 0.31085673289907 0.18914326710093 132.905 > 1 6 Cs 0.68914326710093 0.68914326710093 0.68914326710093 132.905 > 2 7 Cs 0.68914326710093 0.31085673289907 0.81085673289907 132.905 > 3 8 Cs 0.81085673289907 0.68914326710093 0.31085673289907 132.905 > 4 *9 Ba 0.03933929072804 0.53933929072804 0.96066070927196 137.327 > 5 10 Ba 0.03933929072804 0.46066070927196 0.53933929072804 137.327 > 6 11 Ba 0.96066070927196 0.03933929072804 0.53933929072804 137.327 > 7 12 Ba 0.46066070927196 0.46066070927196 0.46066070927196 137.327 > 8 13 Ba 0.53933929072804 0.03933929072804 0.46066070927196 137.327 > 5 14 Ba 0.53933929072804 0.96066070927196 0.03933929072804 137.327 > 6 15 Ba 0.46066070927196 0.53933929072804 0.03933929072804 137.327 > 7 16 Ba 0.96066070927196 0.96066070927196 0.96066070927196 137.327 > 8 *17 C 0.75000000000000 0.33943624443923 0.50000000000000 12.011 > 9 18 C 0.50000000000000 0.25000000000000 0.16056375556077 12.011 > 10 19 C 0.33943624443923 0.50000000000000 0.75000000000000 12.011 > 11 20 C 0.00000000000000 0.25000000000000 0.83943624443923 12.011 > 12 21 C 0.25000000000000 0.16056375556077 0.50000000000000 12.011 > 13 22 C 0.66056375556077 0.00000000000000 0.75000000000000 12.011 > 14 23 C 0.25000000000000 0.83943624443923 0.00000000000000 12.011 > 9 24 C 0.00000000000000 0.75000000000000 0.66056375556077 12.011 > 10 25 C 0.83943624443923 0.00000000000000 0.25000000000000 12.011 > 11 26 C 0.50000000000000 0.75000000000000 0.33943624443923 12.011 > 12 27 C 0.75000000000000 0.66056375556077 0.00000000000000 12.011 > 13 28 C 0.16056375556077 0.50000000000000 0.25000000000000 12.011 > 14 *29 O 0.25000000000000 0.03373431117665 0.50000000000000 15.999 > 15 30 O 0.46626568882335 0.50000000000000 0.75000000000000 15.999 > 16 *31 O 0.97868405519530 0.35717703249157 0.77750647466193 15.999 > 17 32 O 0.72249352533807 0.02131594480470 0.85717703249157 15.999 > 18 33 O 0.14282296750843 0.77750647466193 0.02131594480470 15.999 > 19 34 O 0.50000000000000 0.25000000000000 0.03373431117665 15.999 > 20 35 O 0.22249352533807 0.47868405519530 0.14282296750843 15.999 > 21 36 O 0.14282296750843 0.22249352533807 0.47868405519530 15.999 > 22 37 O 0.97868405519530 0.64282296750843 0.72249352533807 15.999 > 23 38 O 0.27750647466193 0.52131594480470 0.64282296750843 15.999 > 24 39 O 0.52131594480470 0.35717703249157 0.22249352533807 15.999 > 25 40 O 0.27750647466193 0.47868405519530 0.85717703249157 15.999 > 26 41 O 0.00000000000000 0.25000000000000 0.96626568882335 15.999 > 27 42 O 0.53373431117665 0.00000000000000 0.75000000000000 15.999 > 28 43 O 0.35717703249157 0.22249352533807 0.52131594480470 15.999 > 29 44 O 0.02131594480470 0.14282296750843 0.77750647466193 15.999 > 30 45 O 0.75000000000000 0.46626568882335 0.50000000000000 15.999 > 31 46 O 0.85717703249157 0.27750647466193 0.47868405519530 15.999 > 32 47 O 0.75000000000000 0.53373431117665 0.00000000000000 15.999 > 15 48 O 0.96626568882335 0.00000000000000 0.25000000000000 15.999 > 16 49 O 0.47868405519530 0.85717703249157 0.27750647466193 15.999 > 17 50 O 0.22249352533807 0.52131594480470 0.35717703249157 15.999 > 18 51 O 0.64282296750843 0.27750647466193 0.52131594480470 15.999 > 19 52 O 0.00000000000000 0.75000000000000 0.53373431117665 15.999 > 20 53 O 0.72249352533807 0.97868405519530 0.64282296750843 15.999 > 21 54 O 0.64282296750843 0.72249352533807 0.97868405519530 15.999 > 22 55 O 0.47868405519530 0.14282296750843 0.22249352533807 15.999 > 23 56 O 0.77750647466193 0.02131594480470 0.14282296750843 15.999 > 24 57 O 0.02131594480470 0.85717703249157 0.72249352533807 15.999 > 25 58 O 0.77750647466193 0.97868405519530 0.35717703249157 15.999 > 26 59 O 0.50000000000000 0.75000000000000 0.46626568882335 15.999 > 27 60 O 0.03373431117665 0.50000000000000 0.25000000000000 15.999 > 28 61 O 0.85717703249157 0.72249352533807 0.02131594480470 15.999 > 29 62 O 0.52131594480470 0.64282296750843 0.27750647466193 15.999 > 30 63 O 0.25000000000000 0.96626568882335 0.00000000000000 15.999 > 31 64 O 0.35717703249157 0.77750647466193 0.97868405519530 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8338387 0.0000000 0.0000000 0.0000000 2.8338387 0.0000000 0.0000000 0.0000000 2.8338387 -------------------------- Born effective charges -------------------------- 1 Cs 1.3934333 0.0550095 -0.0347277 0.0347277 1.3934333 -0.0550095 -0.0550095 -0.0347277 1.3934333 2 Cs 1.3934333 0.0550095 0.0347277 0.0347277 1.3934333 0.0550095 0.0550095 0.0347277 1.3934333 3 Cs 1.3934333 -0.0550095 -0.0347277 -0.0347277 1.3934333 0.0550095 -0.0550095 0.0347277 1.3934333 4 Cs 1.3934333 -0.0550095 0.0347277 -0.0347277 1.3934333 -0.0550095 0.0550095 -0.0347277 1.3934333 5 Ba 2.6819284 -0.0947783 0.0746550 -0.0746550 2.6819284 0.0947783 0.0947783 0.0746550 2.6819284 6 Ba 2.6819284 0.0947783 -0.0746550 0.0746550 2.6819284 0.0947783 -0.0947783 0.0746550 2.6819284 7 Ba 2.6819284 0.0947783 0.0746550 0.0746550 2.6819284 -0.0947783 0.0947783 -0.0746550 2.6819284 8 Ba 2.6819284 -0.0947783 -0.0746550 -0.0746550 2.6819284 -0.0947783 -0.0947783 -0.0746550 2.6819284 9 C 3.1346490 0.0000000 -0.6174466 0.0000000 2.7492325 0.0000000 -0.4885076 0.0000000 0.2151026 10 C 0.2151026 0.4885076 0.0000000 0.6174466 3.1346490 0.0000000 0.0000000 0.0000000 2.7492325 11 C 2.7492325 0.0000000 0.0000000 0.0000000 0.2151026 -0.4885076 0.0000000 -0.6174466 3.1346490 12 C 0.2151026 -0.4885076 0.0000000 -0.6174466 3.1346490 0.0000000 0.0000000 0.0000000 2.7492325 13 C 3.1346490 0.0000000 0.6174466 0.0000000 2.7492325 0.0000000 0.4885076 0.0000000 0.2151026 14 C 2.7492325 0.0000000 0.0000000 0.0000000 0.2151026 0.4885076 0.0000000 0.6174466 3.1346490 15 O -1.4286768 0.0000000 -0.0500769 0.0000000 -2.4293571 0.0000000 0.0093598 0.0000000 -0.8335652 16 O -2.4293571 0.0000000 0.0000000 0.0000000 -0.8335652 -0.0093598 0.0000000 0.0500769 -1.4286768 17 O -0.9113241 0.0779490 -0.1049195 0.1497083 -2.2456263 0.5748279 -0.0747196 0.5853788 -1.6221039 18 O -1.6221039 -0.0747196 -0.5853788 -0.1049195 -0.9113241 -0.0779490 -0.5748279 -0.1497083 -2.2456263 19 O -2.2456263 -0.5748279 0.1497083 -0.5853788 -1.6221039 0.0747196 0.0779490 0.1049195 -0.9113241 20 O -0.8335652 0.0093598 0.0000000 -0.0500769 -1.4286768 0.0000000 0.0000000 0.0000000 -2.4293571 21 O -1.6221039 0.0747196 0.5853788 0.1049195 -0.9113241 -0.0779490 0.5748279 -0.1497083 -2.2456263 22 O -2.2456263 0.5748279 -0.1497083 0.5853788 -1.6221039 0.0747196 -0.0779490 0.1049195 -0.9113241 23 O -0.9113241 -0.0779490 0.1049195 -0.1497083 -2.2456263 0.5748279 0.0747196 0.5853788 -1.6221039 24 O -1.6221039 0.0747196 -0.5853788 0.1049195 -0.9113241 0.0779490 -0.5748279 0.1497083 -2.2456263 25 O -0.9113241 -0.0779490 -0.1049195 -0.1497083 -2.2456263 -0.5748279 -0.0747196 -0.5853788 -1.6221039 26 O -1.6221039 -0.0747196 0.5853788 -0.1049195 -0.9113241 0.0779490 0.5748279 0.1497083 -2.2456263 27 O -0.8335652 -0.0093598 0.0000000 0.0500769 -1.4286768 0.0000000 0.0000000 0.0000000 -2.4293571 28 O -2.4293571 0.0000000 0.0000000 0.0000000 -0.8335652 0.0093598 0.0000000 -0.0500769 -1.4286768 29 O -2.2456263 -0.5748279 -0.1497083 -0.5853788 -1.6221039 -0.0747196 -0.0779490 -0.1049195 -0.9113241 30 O -0.9113241 0.0779490 0.1049195 0.1497083 -2.2456263 -0.5748279 0.0747196 -0.5853788 -1.6221039 31 O -1.4286768 0.0000000 0.0500769 0.0000000 -2.4293571 0.0000000 -0.0093598 0.0000000 -0.8335652 32 O -2.2456263 0.5748279 0.1497083 0.5853788 -1.6221039 -0.0747196 0.0779490 -0.1049195 -0.9113241 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 10932/10932 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 804 Number of blocks in projector: 804 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 504 Use submatrix version of eigh solver. (1) Block: 504 / 504 (2) Block: 250 / 504 (2) 236 eigenvectors found. (2) Block: 504 / 504 (2) 242 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 490 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 300 Use standard eigh solver. Tree of FC basis block matrices: - (804, 779), data: False |-- (300, 289), data: True |-- (504, 490), data: False |-- (504, 490), data: False |-- (504, 12), data: (504, 26) @ (26, 12) |-- (254, 242), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.508 Solver_block: 200 / 320 - Time: 0.549 Solver_block: 300 / 320 - Time: 0.489 Solver_block: 320 / 320 - Time: 0.183 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.923 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 10932/10932 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 804 Number of blocks in projector: 804 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 504 Use submatrix version of eigh solver. (1) Block: 504 / 504 (2) Block: 250 / 504 (2) 236 eigenvectors found. (2) Block: 504 / 504 (2) 242 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 490 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 300 Use standard eigh solver. Tree of FC basis block matrices: - (804, 779), data: False |-- (300, 289), data: True |-- (504, 490), data: False |-- (504, 490), data: False |-- (504, 12), data: (504, 26) @ (26, 12) |-- (254, 242), data: True |-- (250, 236), 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 14:18:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:18:18]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I2_13 (199) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.153492295000000 5.153492295000000 5.153492295000000 b 5.153492295000000 -5.153492295000000 5.153492295000000 c 5.153492295000000 5.153492295000000 -5.153492295000000 Atomic positions (fractional): 1 Cs 0.50000000000000 0.00000000000000 0.12171346579814 132.905 2 Cs 0.37828653420186 0.37828653420186 0.37828653420186 132.905 3 Cs 0.12171346579814 0.50000000000000 0.00000000000000 132.905 4 Cs 0.00000000000000 0.12171346579814 0.50000000000000 132.905 5 Ba 0.50000000000000 0.00000000000000 0.57867858145607 137.327 6 Ba 0.00000000000000 0.57867858145607 0.50000000000000 137.327 7 Ba 0.57867858145607 0.50000000000000 0.00000000000000 137.327 8 Ba 0.92132141854393 0.92132141854393 0.92132141854393 137.327 9 C 0.83943624443923 0.25000000000000 0.08943624443923 12.011 10 C 0.41056375556077 0.66056375556077 0.75000000000000 12.011 11 C 0.25000000000000 0.08943624443923 0.83943624443923 12.011 12 C 0.08943624443923 0.83943624443923 0.25000000000000 12.011 13 C 0.66056375556077 0.75000000000000 0.41056375556077 12.011 14 C 0.75000000000000 0.41056375556077 0.66056375556077 12.011 15 O 0.53373431117665 0.75000000000000 0.28373431117665 15.999 16 O 0.25000000000000 0.21626568882335 0.96626568882335 15.999 17 O 0.13468350715350 0.75619052985723 0.33586108768687 15.999 18 O 0.87849297729627 0.57967055782964 0.74380947014277 15.999 19 O 0.79882241946663 0.16413891231313 0.92032944217037 15.999 20 O 0.28373431117665 0.53373431117665 0.75000000000000 15.999 21 O 0.62150702270373 0.36531649284650 0.70117758053337 15.999 22 O 0.70117758053337 0.62150702270373 0.36531649284650 15.999 23 O 0.36531649284650 0.70117758053337 0.62150702270373 15.999 24 O 0.16413891231313 0.92032944217037 0.79882241946663 15.999 25 O 0.57967055782964 0.74380947014277 0.87849297729627 15.999 26 O 0.33586108768687 0.13468350715350 0.75619052985723 15.999 27 O 0.21626568882335 0.96626568882335 0.25000000000000 15.999 28 O 0.75000000000000 0.28373431117665 0.53373431117665 15.999 29 O 0.74380947014277 0.87849297729627 0.57967055782964 15.999 30 O 0.92032944217037 0.79882241946663 0.16413891231313 15.999 31 O 0.96626568882335 0.25000000000000 0.21626568882335 15.999 32 O 0.75619052985723 0.33586108768687 0.13468350715350 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.306984590000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.306984590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.306984590000001 Atomic positions (fractional): 1 Cs 0.31085673289907 0.81085673289907 0.68914326710093 132.905 > 1 2 Cs 0.18914326710093 0.18914326710093 0.18914326710093 132.905 > 2 3 Cs 0.18914326710093 0.81085673289907 0.31085673289907 132.905 > 3 4 Cs 0.31085673289907 0.18914326710093 0.81085673289907 132.905 > 4 5 Cs 0.81085673289907 0.31085673289907 0.18914326710093 132.905 > 1 6 Cs 0.68914326710093 0.68914326710093 0.68914326710093 132.905 > 2 7 Cs 0.68914326710093 0.31085673289907 0.81085673289907 132.905 > 3 8 Cs 0.81085673289907 0.68914326710093 0.31085673289907 132.905 > 4 9 Ba 0.03933929072804 0.53933929072804 0.96066070927196 137.327 > 9 10 Ba 0.03933929072804 0.46066070927196 0.53933929072804 137.327 > 10 11 Ba 0.96066070927196 0.03933929072804 0.53933929072804 137.327 > 11 12 Ba 0.46066070927196 0.46066070927196 0.46066070927196 137.327 > 12 13 Ba 0.53933929072804 0.03933929072804 0.46066070927196 137.327 > 9 14 Ba 0.53933929072804 0.96066070927196 0.03933929072804 137.327 > 10 15 Ba 0.46066070927196 0.53933929072804 0.03933929072804 137.327 > 11 16 Ba 0.96066070927196 0.96066070927196 0.96066070927196 137.327 > 12 17 C 0.75000000000000 0.33943624443923 0.50000000000000 12.011 > 17 18 C 0.50000000000000 0.25000000000000 0.16056375556077 12.011 > 18 19 C 0.33943624443923 0.50000000000000 0.75000000000000 12.011 > 19 20 C 0.00000000000000 0.25000000000000 0.83943624443923 12.011 > 20 21 C 0.25000000000000 0.16056375556077 0.50000000000000 12.011 > 21 22 C 0.66056375556077 0.00000000000000 0.75000000000000 12.011 > 22 23 C 0.25000000000000 0.83943624443923 0.00000000000000 12.011 > 17 24 C 0.00000000000000 0.75000000000000 0.66056375556077 12.011 > 18 25 C 0.83943624443923 0.00000000000000 0.25000000000000 12.011 > 19 26 C 0.50000000000000 0.75000000000000 0.33943624443923 12.011 > 20 27 C 0.75000000000000 0.66056375556077 0.00000000000000 12.011 > 21 28 C 0.16056375556077 0.50000000000000 0.25000000000000 12.011 > 22 29 O 0.25000000000000 0.03373431117665 0.50000000000000 15.999 > 29 30 O 0.46626568882335 0.50000000000000 0.75000000000000 15.999 > 30 31 O 0.97868405519530 0.35717703249157 0.77750647466193 15.999 > 31 32 O 0.72249352533807 0.02131594480470 0.85717703249157 15.999 > 32 33 O 0.14282296750843 0.77750647466193 0.02131594480470 15.999 > 33 34 O 0.50000000000000 0.25000000000000 0.03373431117665 15.999 > 34 35 O 0.22249352533807 0.47868405519530 0.14282296750843 15.999 > 35 36 O 0.14282296750843 0.22249352533807 0.47868405519530 15.999 > 36 37 O 0.97868405519530 0.64282296750843 0.72249352533807 15.999 > 37 38 O 0.27750647466193 0.52131594480470 0.64282296750843 15.999 > 38 39 O 0.52131594480470 0.35717703249157 0.22249352533807 15.999 > 39 40 O 0.27750647466193 0.47868405519530 0.85717703249157 15.999 > 40 41 O 0.00000000000000 0.25000000000000 0.96626568882335 15.999 > 41 42 O 0.53373431117665 0.00000000000000 0.75000000000000 15.999 > 42 43 O 0.35717703249157 0.22249352533807 0.52131594480470 15.999 > 43 44 O 0.02131594480470 0.14282296750843 0.77750647466193 15.999 > 44 45 O 0.75000000000000 0.46626568882335 0.50000000000000 15.999 > 45 46 O 0.85717703249157 0.27750647466193 0.47868405519530 15.999 > 46 47 O 0.75000000000000 0.53373431117665 0.00000000000000 15.999 > 29 48 O 0.96626568882335 0.00000000000000 0.25000000000000 15.999 > 30 49 O 0.47868405519530 0.85717703249157 0.27750647466193 15.999 > 31 50 O 0.22249352533807 0.52131594480470 0.35717703249157 15.999 > 32 51 O 0.64282296750843 0.27750647466193 0.52131594480470 15.999 > 33 52 O 0.00000000000000 0.75000000000000 0.53373431117665 15.999 > 34 53 O 0.72249352533807 0.97868405519530 0.64282296750843 15.999 > 35 54 O 0.64282296750843 0.72249352533807 0.97868405519530 15.999 > 36 55 O 0.47868405519530 0.14282296750843 0.22249352533807 15.999 > 37 56 O 0.77750647466193 0.02131594480470 0.14282296750843 15.999 > 38 57 O 0.02131594480470 0.85717703249157 0.72249352533807 15.999 > 39 58 O 0.77750647466193 0.97868405519530 0.35717703249157 15.999 > 40 59 O 0.50000000000000 0.75000000000000 0.46626568882335 15.999 > 41 60 O 0.03373431117665 0.50000000000000 0.25000000000000 15.999 > 42 61 O 0.85717703249157 0.72249352533807 0.02131594480470 15.999 > 43 62 O 0.52131594480470 0.64282296750843 0.27750647466193 15.999 > 44 63 O 0.25000000000000 0.96626568882335 0.00000000000000 15.999 > 45 64 O 0.35717703249157 0.77750647466193 0.97868405519530 15.999 > 46 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8338387 0.0000000 0.0000000 0.0000000 2.8338387 0.0000000 0.0000000 0.0000000 2.8338387 -------------------------- Born effective charges -------------------------- 1 Cs 1.3934333 0.0550095 -0.0347277 0.0347277 1.3934333 -0.0550095 -0.0550095 -0.0347277 1.3934333 2 Cs 1.3934333 0.0550095 0.0347277 0.0347277 1.3934333 0.0550095 0.0550095 0.0347277 1.3934333 3 Cs 1.3934333 -0.0550095 -0.0347277 -0.0347277 1.3934333 0.0550095 -0.0550095 0.0347277 1.3934333 4 Cs 1.3934333 -0.0550095 0.0347277 -0.0347277 1.3934333 -0.0550095 0.0550095 -0.0347277 1.3934333 5 Ba 2.6819284 -0.0947783 0.0746550 -0.0746550 2.6819284 0.0947783 0.0947783 0.0746550 2.6819284 6 Ba 2.6819284 0.0947783 -0.0746550 0.0746550 2.6819284 0.0947783 -0.0947783 0.0746550 2.6819284 7 Ba 2.6819284 0.0947783 0.0746550 0.0746550 2.6819284 -0.0947783 0.0947783 -0.0746550 2.6819284 8 Ba 2.6819284 -0.0947783 -0.0746550 -0.0746550 2.6819284 -0.0947783 -0.0947783 -0.0746550 2.6819284 9 C 3.1346490 0.0000000 -0.6174466 0.0000000 2.7492325 0.0000000 -0.4885076 0.0000000 0.2151026 10 C 0.2151026 0.4885076 0.0000000 0.6174466 3.1346490 0.0000000 0.0000000 0.0000000 2.7492325 11 C 2.7492325 0.0000000 0.0000000 0.0000000 0.2151026 -0.4885076 0.0000000 -0.6174466 3.1346490 12 C 0.2151026 -0.4885076 0.0000000 -0.6174466 3.1346490 0.0000000 0.0000000 0.0000000 2.7492325 13 C 3.1346490 0.0000000 0.6174466 0.0000000 2.7492325 0.0000000 0.4885076 0.0000000 0.2151026 14 C 2.7492325 0.0000000 0.0000000 0.0000000 0.2151026 0.4885076 0.0000000 0.6174466 3.1346490 15 O -1.4286768 0.0000000 -0.0500769 0.0000000 -2.4293571 0.0000000 0.0093598 0.0000000 -0.8335652 16 O -2.4293571 0.0000000 0.0000000 0.0000000 -0.8335652 -0.0093598 0.0000000 0.0500769 -1.4286768 17 O -0.9113241 0.0779490 -0.1049195 0.1497083 -2.2456263 0.5748279 -0.0747196 0.5853788 -1.6221039 18 O -1.6221039 -0.0747196 -0.5853788 -0.1049195 -0.9113241 -0.0779490 -0.5748279 -0.1497083 -2.2456263 19 O -2.2456263 -0.5748279 0.1497083 -0.5853788 -1.6221039 0.0747196 0.0779490 0.1049195 -0.9113241 20 O -0.8335652 0.0093598 0.0000000 -0.0500769 -1.4286768 0.0000000 0.0000000 0.0000000 -2.4293571 21 O -1.6221039 0.0747196 0.5853788 0.1049195 -0.9113241 -0.0779490 0.5748279 -0.1497083 -2.2456263 22 O -2.2456263 0.5748279 -0.1497083 0.5853788 -1.6221039 0.0747196 -0.0779490 0.1049195 -0.9113241 23 O -0.9113241 -0.0779490 0.1049195 -0.1497083 -2.2456263 0.5748279 0.0747196 0.5853788 -1.6221039 24 O -1.6221039 0.0747196 -0.5853788 0.1049195 -0.9113241 0.0779490 -0.5748279 0.1497083 -2.2456263 25 O -0.9113241 -0.0779490 -0.1049195 -0.1497083 -2.2456263 -0.5748279 -0.0747196 -0.5853788 -1.6221039 26 O -1.6221039 -0.0747196 0.5853788 -0.1049195 -0.9113241 0.0779490 0.5748279 0.1497083 -2.2456263 27 O -0.8335652 -0.0093598 0.0000000 0.0500769 -1.4286768 0.0000000 0.0000000 0.0000000 -2.4293571 28 O -2.4293571 0.0000000 0.0000000 0.0000000 -0.8335652 0.0093598 0.0000000 -0.0500769 -1.4286768 29 O -2.2456263 -0.5748279 -0.1497083 -0.5853788 -1.6221039 -0.0747196 -0.0779490 -0.1049195 -0.9113241 30 O -0.9113241 0.0779490 0.1049195 0.1497083 -2.2456263 -0.5748279 0.0747196 -0.5853788 -1.6221039 31 O -1.4286768 0.0000000 0.0500769 0.0000000 -2.4293571 0.0000000 -0.0093598 0.0000000 -0.8335652 32 O -2.2456263 0.5748279 0.1497083 0.5853788 -1.6221039 -0.0747196 0.0779490 -0.1049195 -0.9113241 ---------------------------------------------------------------------------- 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] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] 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[ 29, 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[ 31, 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: 0.00000006 (zxz) 0.00000006 (zxz) 0.00000006 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:18:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:18:27]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I2_13 (199) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.153492295000000 5.153492295000000 5.153492295000000 b 5.153492295000000 -5.153492295000000 5.153492295000000 c 5.153492295000000 5.153492295000000 -5.153492295000000 Atomic positions (fractional): 1 Cs 0.50000000000000 0.00000000000000 0.12171346579814 132.905 2 Cs 0.37828653420186 0.37828653420186 0.37828653420186 132.905 3 Cs 0.12171346579814 0.50000000000000 0.00000000000000 132.905 4 Cs 0.00000000000000 0.12171346579814 0.50000000000000 132.905 5 Ba 0.50000000000000 0.00000000000000 0.57867858145607 137.327 6 Ba 0.00000000000000 0.57867858145607 0.50000000000000 137.327 7 Ba 0.57867858145607 0.50000000000000 0.00000000000000 137.327 8 Ba 0.92132141854393 0.92132141854393 0.92132141854393 137.327 9 C 0.83943624443923 0.25000000000000 0.08943624443923 12.011 10 C 0.41056375556077 0.66056375556077 0.75000000000000 12.011 11 C 0.25000000000000 0.08943624443923 0.83943624443923 12.011 12 C 0.08943624443923 0.83943624443923 0.25000000000000 12.011 13 C 0.66056375556077 0.75000000000000 0.41056375556077 12.011 14 C 0.75000000000000 0.41056375556077 0.66056375556077 12.011 15 O 0.53373431117665 0.75000000000000 0.28373431117665 15.999 16 O 0.25000000000000 0.21626568882335 0.96626568882335 15.999 17 O 0.13468350715350 0.75619052985723 0.33586108768687 15.999 18 O 0.87849297729627 0.57967055782964 0.74380947014277 15.999 19 O 0.79882241946663 0.16413891231313 0.92032944217037 15.999 20 O 0.28373431117665 0.53373431117665 0.75000000000000 15.999 21 O 0.62150702270373 0.36531649284650 0.70117758053337 15.999 22 O 0.70117758053337 0.62150702270373 0.36531649284650 15.999 23 O 0.36531649284650 0.70117758053337 0.62150702270373 15.999 24 O 0.16413891231313 0.92032944217037 0.79882241946663 15.999 25 O 0.57967055782964 0.74380947014277 0.87849297729627 15.999 26 O 0.33586108768687 0.13468350715350 0.75619052985723 15.999 27 O 0.21626568882335 0.96626568882335 0.25000000000000 15.999 28 O 0.75000000000000 0.28373431117665 0.53373431117665 15.999 29 O 0.74380947014277 0.87849297729627 0.57967055782964 15.999 30 O 0.92032944217037 0.79882241946663 0.16413891231313 15.999 31 O 0.96626568882335 0.25000000000000 0.21626568882335 15.999 32 O 0.75619052985723 0.33586108768687 0.13468350715350 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.306984590000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.306984590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.306984590000001 Atomic positions (fractional): 1 Cs 0.31085673289907 0.81085673289907 0.68914326710093 132.905 > 1 2 Cs 0.18914326710093 0.18914326710093 0.18914326710093 132.905 > 2 3 Cs 0.18914326710093 0.81085673289907 0.31085673289907 132.905 > 3 4 Cs 0.31085673289907 0.18914326710093 0.81085673289907 132.905 > 4 5 Cs 0.81085673289907 0.31085673289907 0.18914326710093 132.905 > 1 6 Cs 0.68914326710093 0.68914326710093 0.68914326710093 132.905 > 2 7 Cs 0.68914326710093 0.31085673289907 0.81085673289907 132.905 > 3 8 Cs 0.81085673289907 0.68914326710093 0.31085673289907 132.905 > 4 9 Ba 0.03933929072804 0.53933929072804 0.96066070927196 137.327 > 9 10 Ba 0.03933929072804 0.46066070927196 0.53933929072804 137.327 > 10 11 Ba 0.96066070927196 0.03933929072804 0.53933929072804 137.327 > 11 12 Ba 0.46066070927196 0.46066070927196 0.46066070927196 137.327 > 12 13 Ba 0.53933929072804 0.03933929072804 0.46066070927196 137.327 > 9 14 Ba 0.53933929072804 0.96066070927196 0.03933929072804 137.327 > 10 15 Ba 0.46066070927196 0.53933929072804 0.03933929072804 137.327 > 11 16 Ba 0.96066070927196 0.96066070927196 0.96066070927196 137.327 > 12 17 C 0.75000000000000 0.33943624443923 0.50000000000000 12.011 > 17 18 C 0.50000000000000 0.25000000000000 0.16056375556077 12.011 > 18 19 C 0.33943624443923 0.50000000000000 0.75000000000000 12.011 > 19 20 C 0.00000000000000 0.25000000000000 0.83943624443923 12.011 > 20 21 C 0.25000000000000 0.16056375556077 0.50000000000000 12.011 > 21 22 C 0.66056375556077 0.00000000000000 0.75000000000000 12.011 > 22 23 C 0.25000000000000 0.83943624443923 0.00000000000000 12.011 > 17 24 C 0.00000000000000 0.75000000000000 0.66056375556077 12.011 > 18 25 C 0.83943624443923 0.00000000000000 0.25000000000000 12.011 > 19 26 C 0.50000000000000 0.75000000000000 0.33943624443923 12.011 > 20 27 C 0.75000000000000 0.66056375556077 0.00000000000000 12.011 > 21 28 C 0.16056375556077 0.50000000000000 0.25000000000000 12.011 > 22 29 O 0.25000000000000 0.03373431117665 0.50000000000000 15.999 > 29 30 O 0.46626568882335 0.50000000000000 0.75000000000000 15.999 > 30 31 O 0.97868405519530 0.35717703249157 0.77750647466193 15.999 > 31 32 O 0.72249352533807 0.02131594480470 0.85717703249157 15.999 > 32 33 O 0.14282296750843 0.77750647466193 0.02131594480470 15.999 > 33 34 O 0.50000000000000 0.25000000000000 0.03373431117665 15.999 > 34 35 O 0.22249352533807 0.47868405519530 0.14282296750843 15.999 > 35 36 O 0.14282296750843 0.22249352533807 0.47868405519530 15.999 > 36 37 O 0.97868405519530 0.64282296750843 0.72249352533807 15.999 > 37 38 O 0.27750647466193 0.52131594480470 0.64282296750843 15.999 > 38 39 O 0.52131594480470 0.35717703249157 0.22249352533807 15.999 > 39 40 O 0.27750647466193 0.47868405519530 0.85717703249157 15.999 > 40 41 O 0.00000000000000 0.25000000000000 0.96626568882335 15.999 > 41 42 O 0.53373431117665 0.00000000000000 0.75000000000000 15.999 > 42 43 O 0.35717703249157 0.22249352533807 0.52131594480470 15.999 > 43 44 O 0.02131594480470 0.14282296750843 0.77750647466193 15.999 > 44 45 O 0.75000000000000 0.46626568882335 0.50000000000000 15.999 > 45 46 O 0.85717703249157 0.27750647466193 0.47868405519530 15.999 > 46 47 O 0.75000000000000 0.53373431117665 0.00000000000000 15.999 > 29 48 O 0.96626568882335 0.00000000000000 0.25000000000000 15.999 > 30 49 O 0.47868405519530 0.85717703249157 0.27750647466193 15.999 > 31 50 O 0.22249352533807 0.52131594480470 0.35717703249157 15.999 > 32 51 O 0.64282296750843 0.27750647466193 0.52131594480470 15.999 > 33 52 O 0.00000000000000 0.75000000000000 0.53373431117665 15.999 > 34 53 O 0.72249352533807 0.97868405519530 0.64282296750843 15.999 > 35 54 O 0.64282296750843 0.72249352533807 0.97868405519530 15.999 > 36 55 O 0.47868405519530 0.14282296750843 0.22249352533807 15.999 > 37 56 O 0.77750647466193 0.02131594480470 0.14282296750843 15.999 > 38 57 O 0.02131594480470 0.85717703249157 0.72249352533807 15.999 > 39 58 O 0.77750647466193 0.97868405519530 0.35717703249157 15.999 > 40 59 O 0.50000000000000 0.75000000000000 0.46626568882335 15.999 > 41 60 O 0.03373431117665 0.50000000000000 0.25000000000000 15.999 > 42 61 O 0.85717703249157 0.72249352533807 0.02131594480470 15.999 > 43 62 O 0.52131594480470 0.64282296750843 0.27750647466193 15.999 > 44 63 O 0.25000000000000 0.96626568882335 0.00000000000000 15.999 > 45 64 O 0.35717703249157 0.77750647466193 0.97868405519530 15.999 > 46 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8338387 0.0000000 0.0000000 0.0000000 2.8338387 0.0000000 0.0000000 0.0000000 2.8338387 -------------------------- Born effective charges -------------------------- 1 Cs 1.3934333 0.0550095 -0.0347277 0.0347277 1.3934333 -0.0550095 -0.0550095 -0.0347277 1.3934333 2 Cs 1.3934333 0.0550095 0.0347277 0.0347277 1.3934333 0.0550095 0.0550095 0.0347277 1.3934333 3 Cs 1.3934333 -0.0550095 -0.0347277 -0.0347277 1.3934333 0.0550095 -0.0550095 0.0347277 1.3934333 4 Cs 1.3934333 -0.0550095 0.0347277 -0.0347277 1.3934333 -0.0550095 0.0550095 -0.0347277 1.3934333 5 Ba 2.6819284 -0.0947783 0.0746550 -0.0746550 2.6819284 0.0947783 0.0947783 0.0746550 2.6819284 6 Ba 2.6819284 0.0947783 -0.0746550 0.0746550 2.6819284 0.0947783 -0.0947783 0.0746550 2.6819284 7 Ba 2.6819284 0.0947783 0.0746550 0.0746550 2.6819284 -0.0947783 0.0947783 -0.0746550 2.6819284 8 Ba 2.6819284 -0.0947783 -0.0746550 -0.0746550 2.6819284 -0.0947783 -0.0947783 -0.0746550 2.6819284 9 C 3.1346490 0.0000000 -0.6174466 0.0000000 2.7492325 0.0000000 -0.4885076 0.0000000 0.2151026 10 C 0.2151026 0.4885076 0.0000000 0.6174466 3.1346490 0.0000000 0.0000000 0.0000000 2.7492325 11 C 2.7492325 0.0000000 0.0000000 0.0000000 0.2151026 -0.4885076 0.0000000 -0.6174466 3.1346490 12 C 0.2151026 -0.4885076 0.0000000 -0.6174466 3.1346490 0.0000000 0.0000000 0.0000000 2.7492325 13 C 3.1346490 0.0000000 0.6174466 0.0000000 2.7492325 0.0000000 0.4885076 0.0000000 0.2151026 14 C 2.7492325 0.0000000 0.0000000 0.0000000 0.2151026 0.4885076 0.0000000 0.6174466 3.1346490 15 O -1.4286768 0.0000000 -0.0500769 0.0000000 -2.4293571 0.0000000 0.0093598 0.0000000 -0.8335652 16 O -2.4293571 0.0000000 0.0000000 0.0000000 -0.8335652 -0.0093598 0.0000000 0.0500769 -1.4286768 17 O -0.9113241 0.0779490 -0.1049195 0.1497083 -2.2456263 0.5748279 -0.0747196 0.5853788 -1.6221039 18 O -1.6221039 -0.0747196 -0.5853788 -0.1049195 -0.9113241 -0.0779490 -0.5748279 -0.1497083 -2.2456263 19 O -2.2456263 -0.5748279 0.1497083 -0.5853788 -1.6221039 0.0747196 0.0779490 0.1049195 -0.9113241 20 O -0.8335652 0.0093598 0.0000000 -0.0500769 -1.4286768 0.0000000 0.0000000 0.0000000 -2.4293571 21 O -1.6221039 0.0747196 0.5853788 0.1049195 -0.9113241 -0.0779490 0.5748279 -0.1497083 -2.2456263 22 O -2.2456263 0.5748279 -0.1497083 0.5853788 -1.6221039 0.0747196 -0.0779490 0.1049195 -0.9113241 23 O -0.9113241 -0.0779490 0.1049195 -0.1497083 -2.2456263 0.5748279 0.0747196 0.5853788 -1.6221039 24 O -1.6221039 0.0747196 -0.5853788 0.1049195 -0.9113241 0.0779490 -0.5748279 0.1497083 -2.2456263 25 O -0.9113241 -0.0779490 -0.1049195 -0.1497083 -2.2456263 -0.5748279 -0.0747196 -0.5853788 -1.6221039 26 O -1.6221039 -0.0747196 0.5853788 -0.1049195 -0.9113241 0.0779490 0.5748279 0.1497083 -2.2456263 27 O -0.8335652 -0.0093598 0.0000000 0.0500769 -1.4286768 0.0000000 0.0000000 0.0000000 -2.4293571 28 O -2.4293571 0.0000000 0.0000000 0.0000000 -0.8335652 0.0093598 0.0000000 -0.0500769 -1.4286768 29 O -2.2456263 -0.5748279 -0.1497083 -0.5853788 -1.6221039 -0.0747196 -0.0779490 -0.1049195 -0.9113241 30 O -0.9113241 0.0779490 0.1049195 0.1497083 -2.2456263 -0.5748279 0.0747196 -0.5853788 -1.6221039 31 O -1.4286768 0.0000000 0.0500769 0.0000000 -2.4293571 0.0000000 -0.0093598 0.0000000 -0.8335652 32 O -2.2456263 0.5748279 0.1497083 0.5853788 -1.6221039 -0.0747196 0.0779490 -0.1049195 -0.9113241 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000006 (zxz) 0.00000006 (zxz) 0.00000006 (zzx) 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 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 321, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 -0.000 0.000) 0.000 1.095 ( 0.000 0.000 -0.000) 0.000 1.723 ( -0.000 -0.000 0.000) 0.000 1.723 ( 0.000 0.000 -0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 -0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 -0.000 0.000) 0.000 1.860 ( 0.000 0.000 -0.000) 0.000 1.963 ( 0.000 -0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 -0.000 -0.000) 0.000 2.058 ( -0.000 0.000 0.000) 0.000 2.058 ( 0.000 -0.000 -0.000) 0.000 2.466 ( -0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 -0.000) 0.000 2.904 ( 0.000 0.000 -0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 -0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.350 ( -0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 -0.000) 0.000 3.350 ( 0.000 -0.000 -0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 -0.000 -0.000) 0.000 3.623 ( 0.000 0.000 -0.000) 0.000 3.802 ( -0.000 -0.000 0.000) 0.000 3.802 ( -0.000 0.000 -0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 4.179 ( 0.000 -0.000 0.000) 0.000 4.179 ( -0.000 0.000 0.000) 0.000 4.179 ( 0.000 0.000 0.000) 0.000 4.457 ( 0.000 0.000 -0.000) 0.000 4.457 ( 0.000 0.000 0.000) 0.000 4.457 ( 0.000 -0.000 -0.000) 0.000 4.473 ( -0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.687 ( -0.000 0.000 -0.000) 0.000 4.705 ( 0.000 -0.000 -0.000) 0.000 4.705 ( 0.000 0.000 0.000) 0.000 4.705 ( 0.000 -0.000 -0.000) 0.000 4.785 ( 0.000 0.000 -0.000) 0.000 4.785 ( -0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 5.515 ( -0.000 -0.000 -0.000) 0.000 5.515 ( 0.000 -0.000 0.000) 0.000 5.515 ( 0.000 0.000 0.000) 0.000 5.549 ( -0.000 0.000 0.000) 0.000 5.586 ( 0.000 0.000 0.000) 0.000 5.586 ( 0.000 0.000 -0.000) 0.000 6.136 ( 0.000 0.000 -0.000) 0.000 6.136 ( 0.000 0.000 -0.000) 0.000 6.136 ( 0.000 0.000 0.000) 0.000 6.389 ( 0.000 0.000 -0.000) 0.000 6.389 ( 0.000 0.000 -0.000) 0.000 6.389 ( 0.000 0.000 0.000) 0.000 19.890 ( 0.000 0.000 -0.000) 0.000 19.890 ( -0.000 0.000 0.000) 0.000 19.918 ( 0.000 0.000 -0.000) 0.000 19.918 ( -0.000 0.000 0.000) 0.000 19.918 ( -0.000 0.000 0.000) 0.000 19.957 ( 0.000 0.000 -0.000) 0.000 20.004 ( 0.000 -0.000 0.000) 0.000 20.004 ( 0.000 0.000 0.000) 0.000 20.004 ( -0.000 -0.000 -0.000) 0.000 20.089 ( -0.000 -0.000 -0.000) 0.000 20.089 ( 0.000 0.000 0.000) 0.000 20.089 ( 0.000 -0.000 -0.000) 0.000 24.979 ( 0.000 0.000 -0.000) 0.000 24.979 ( 0.000 0.000 -0.000) 0.000 24.979 ( 0.000 0.000 0.000) 0.000 25.032 ( 0.000 0.000 -0.000) 0.000 25.032 ( 0.000 0.000 -0.000) 0.000 25.032 ( 0.000 -0.000 0.000) 0.000 31.450 ( -0.000 -0.000 0.000) 0.000 31.450 ( -0.000 0.000 -0.000) 0.000 31.450 ( 0.000 -0.000 -0.000) 0.000 31.484 ( 0.000 0.000 -0.000) 0.000 31.494 ( -0.000 0.000 -0.000) 0.000 31.494 ( -0.000 0.000 -0.000) 0.000 41.518 ( -0.000 0.000 -0.000) 0.000 41.518 ( 0.000 0.000 -0.000) 0.000 41.528 ( -0.000 -0.000 -0.000) 0.000 41.528 ( 0.000 -0.000 -0.000) 0.000 41.528 ( 0.000 -0.000 0.000) 0.000 42.038 ( 0.000 -0.000 0.000) 0.000 42.670 ( 0.000 -0.000 0.000) 0.000 42.670 ( -0.000 0.000 0.000) 0.000 42.670 ( 0.000 0.000 0.000) 0.000 43.787 ( 0.000 -0.000 -0.000) 0.000 43.787 ( 0.000 -0.000 0.000) 0.000 43.787 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/24) ======================= 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 0.000 12.919 9.713) 16.162 0.463 ( 0.000 14.704 16.961) 22.447 0.700 ( 0.000 23.691 23.769) 33.560 1.066 ( 0.000 1.175 1.199) 1.679 1.156 ( 0.000 2.886 2.507) 3.823 1.204 ( 0.000 4.542 4.770) 6.586 1.612 ( -0.000 -5.366 -5.307) 7.547 1.645 ( -0.000 -4.288 -3.926) 5.814 1.702 ( -0.000 -2.110 -2.730) 3.451 1.723 ( -0.000 -2.240 -1.481) 2.686 1.797 ( -0.000 -4.072 -3.763) 5.545 1.842 ( -0.000 -2.029 -1.599) 2.583 1.859 ( -0.000 -0.738 -2.313) 2.428 1.928 ( -0.000 -1.004 0.986) 1.407 1.968 ( 0.000 1.239 -0.541) 1.352 2.095 ( 0.000 3.757 3.121) 4.884 2.146 ( 0.000 2.491 4.078) 4.778 2.218 ( 0.000 7.578 6.818) 10.193 2.513 ( 0.000 2.944 2.970) 4.182 2.826 ( -0.000 -3.743 -3.835) 5.359 2.912 ( -0.000 -0.292 -0.087) 0.305 2.937 ( 0.000 0.578 0.461) 0.740 3.216 ( -0.000 -5.357 -4.412) 6.940 3.293 ( -0.000 -1.970 -3.834) 4.311 3.319 ( -0.000 -0.988 -0.722) 1.223 3.409 ( -0.000 -0.545 -0.116) 0.557 3.456 ( 0.000 3.040 3.110) 4.349 3.605 ( -0.000 -0.881 -1.412) 1.664 3.626 ( -0.000 -0.727 0.844) 1.114 3.639 ( 0.000 1.001 0.111) 1.007 3.769 ( -0.000 -3.342 -1.826) 3.809 3.795 ( -0.000 0.564 -1.361) 1.473 3.950 ( -0.000 -1.028 -0.914) 1.376 4.173 ( -0.000 -0.732 -1.051) 1.281 4.183 ( 0.000 0.134 0.229) 0.266 4.269 ( -0.000 -0.359 -0.241) 0.432 4.410 ( -0.000 -1.909 -1.552) 2.461 4.475 ( 0.000 -0.163 0.490) 0.516 4.502 ( 0.000 2.286 1.099) 2.537 4.563 ( 0.000 0.069 0.786) 0.789 4.581 ( -0.000 -3.337 -3.217) 4.635 4.675 ( -0.000 -0.807 -0.906) 1.213 4.696 ( 0.000 -0.750 0.947) 1.208 4.745 ( -0.000 1.346 -1.710) 2.176 4.786 ( 0.000 -2.179 3.635) 4.238 4.817 ( 0.000 3.576 1.334) 3.816 4.846 ( 0.000 4.906 2.087) 5.332 5.005 ( 0.000 0.551 0.591) 0.808 5.459 ( -0.000 -1.419 -1.211) 1.865 5.531 ( -0.000 -2.167 -0.849) 2.327 5.556 ( -0.000 -0.100 -0.976) 0.981 5.591 ( 0.000 1.478 0.610) 1.599 5.627 ( 0.000 2.958 3.665) 4.710 6.095 ( -0.000 -0.857 -0.558) 1.022 6.100 ( -0.000 -1.632 -1.321) 2.100 6.159 ( 0.000 1.304 0.569) 1.422 6.370 ( -0.000 -1.361 -0.814) 1.586 6.382 ( -0.000 0.188 -0.448) 0.486 6.421 ( 0.000 1.838 1.850) 2.607 7.202 ( -0.000 -4.724 -4.646) 6.626 19.857 ( -0.000 -1.784 -1.844) 2.566 19.881 ( -0.000 -0.613 -0.501) 0.792 19.907 ( -0.000 -0.482 -0.036) 0.483 19.921 ( -0.000 -0.378 -1.437) 1.486 19.938 ( 0.000 0.199 0.615) 0.646 19.954 ( -0.000 -0.551 -0.415) 0.689 19.980 ( 0.000 0.174 0.103) 0.202 20.020 ( 0.000 0.242 0.492) 0.548 20.049 ( 0.000 0.965 1.183) 1.527 20.077 ( -0.000 -0.063 -0.361) 0.366 20.096 ( 0.000 0.281 0.147) 0.317 20.127 ( 0.000 2.066 2.109) 2.952 24.977 ( -0.000 -0.153 -0.147) 0.212 24.977 ( -0.000 -0.131 -0.139) 0.191 24.998 ( 0.000 0.014 0.009) 0.017 25.026 ( -0.000 -0.176 -0.151) 0.231 25.041 ( 0.000 0.327 0.296) 0.442 25.057 ( -0.000 -0.036 -0.023) 0.042 31.445 ( -0.000 -0.313 -0.347) 0.467 31.449 ( -0.000 -0.138 0.017) 0.139 31.452 ( 0.000 0.178 0.047) 0.184 31.486 ( 0.000 0.084 0.074) 0.112 31.489 ( -0.000 -0.171 -0.337) 0.378 31.492 ( -0.000 -0.225 -0.040) 0.228 41.460 ( -0.000 -1.166 -2.889) 3.115 41.507 ( -0.000 -2.156 0.572) 2.231 41.523 ( 0.000 -0.194 0.281) 0.341 41.598 ( 0.000 3.444 1.766) 3.871 41.967 ( -0.000 -2.983 -2.932) 4.183 42.044 ( -0.000 -0.528 -0.297) 0.605 42.660 ( -0.000 -0.166 0.100) 0.194 42.745 ( 0.000 4.672 4.269) 6.328 43.638 ( -0.000 -4.012 -4.954) 6.375 43.720 ( 0.000 0.748 2.975) 3.068 43.879 ( 0.000 3.384 1.612) 3.748 44.114 ( -0.000 -1.930 -1.391) 2.379 ======================= Grid point 2 (3/24) ======================= 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 0.000 12.331 9.419) 15.516 0.863 ( 0.000 12.494 13.065) 18.077 1.064 ( 0.000 2.111 3.513) 4.098 1.229 ( 0.000 3.631 1.144) 3.807 1.323 ( 0.000 2.240 6.424) 6.804 1.363 ( 0.000 16.229 15.237) 22.261 1.459 ( -0.000 -4.909 -5.305) 7.228 1.545 ( -0.000 -2.625 -0.645) 2.703 1.614 ( -0.000 -1.989 -3.939) 4.413 1.639 ( -0.000 -8.187 -1.054) 8.255 1.686 ( -0.000 0.461 -5.892) 5.910 1.781 ( -0.000 -0.447 -3.720) 3.747 1.839 ( -0.000 -1.635 1.290) 2.082 1.935 ( 0.000 0.506 0.179) 0.537 1.959 ( -0.000 -1.675 -0.711) 1.820 2.181 ( 0.000 3.738 0.137) 3.741 2.244 ( 0.000 1.170 6.240) 6.348 2.415 ( 0.000 7.397 4.728) 8.779 2.602 ( 0.000 3.028 3.404) 4.556 2.703 ( -0.000 -4.125 -4.916) 6.417 2.907 ( -0.000 -0.410 -0.983) 1.065 2.942 ( 0.000 -0.590 1.206) 1.343 3.098 ( -0.000 -3.439 -2.680) 4.359 3.199 ( -0.000 -2.009 -5.217) 5.591 3.318 ( 0.000 -0.224 1.442) 1.459 3.396 ( -0.000 0.136 -0.777) 0.789 3.515 ( 0.000 0.151 1.300) 1.308 3.560 ( -0.000 -2.216 -1.597) 2.732 3.620 ( -0.000 -1.036 0.359) 1.096 3.644 ( -0.000 -0.834 -1.020) 1.318 3.675 ( -0.000 -1.411 -3.489) 3.763 3.786 ( -0.000 0.321 -0.683) 0.755 3.931 ( -0.000 -0.863 -0.438) 0.968 4.120 ( -0.000 -2.134 -3.204) 3.849 4.187 ( 0.000 0.245 0.002) 0.245 4.256 ( -0.000 -0.658 -0.243) 0.701 4.365 ( -0.000 -2.387 -0.478) 2.435 4.468 ( -0.000 -2.389 -2.518) 3.470 4.500 ( 0.000 0.235 -0.027) 0.237 4.533 ( 0.000 1.838 -0.681) 1.960 4.583 ( -0.000 -2.250 0.963) 2.448 4.660 ( -0.000 -1.023 0.690) 1.234 4.718 ( 0.000 0.983 2.641) 2.818 4.763 ( 0.000 1.338 0.991) 1.665 4.821 ( 0.000 2.181 2.348) 3.205 4.877 ( 0.000 1.605 1.620) 2.281 4.925 ( 0.000 3.447 -0.188) 3.452 5.029 ( 0.000 2.589 0.486) 2.634 5.427 ( -0.000 -1.880 -1.382) 2.333 5.475 ( -0.000 -4.519 0.466) 4.543 5.539 ( 0.000 1.713 -1.919) 2.572 5.630 ( 0.000 2.059 0.653) 2.160 5.726 ( 0.000 2.506 4.463) 5.118 6.050 ( -0.000 -1.730 -2.584) 3.110 6.060 ( -0.000 -2.781 -0.212) 2.789 6.196 ( 0.000 2.722 0.560) 2.779 6.335 ( -0.000 -1.239 -1.198) 1.724 6.378 ( -0.000 -0.558 0.053) 0.560 6.493 ( 0.000 4.051 2.717) 4.878 7.025 ( -0.000 -7.962 -7.332) 10.824 19.807 ( -0.000 -1.566 -1.593) 2.234 19.866 ( -0.000 -0.511 -0.401) 0.649 19.898 ( -0.000 -1.024 0.029) 1.025 19.903 ( -0.000 0.652 -0.903) 1.114 19.937 ( -0.000 -0.609 -0.276) 0.669 19.949 ( 0.000 0.148 0.223) 0.267 19.984 ( -0.000 0.040 -0.164) 0.169 20.024 ( -0.000 -0.319 0.378) 0.494 20.061 ( -0.000 -0.104 -0.056) 0.118 20.074 ( 0.000 0.164 -0.094) 0.189 20.111 ( 0.000 0.821 0.727) 1.096 20.193 ( 0.000 2.385 2.207) 3.249 24.972 ( -0.000 -0.169 -0.158) 0.231 24.973 ( -0.000 -0.157 -0.171) 0.232 24.998 ( 0.000 0.020 0.004) 0.020 25.023 ( -0.000 -0.114 -0.064) 0.131 25.048 ( 0.000 0.223 0.117) 0.252 25.057 ( 0.000 0.005 0.079) 0.080 31.435 ( -0.000 -0.375 -0.371) 0.528 31.445 ( -0.000 -0.331 -0.087) 0.343 31.456 ( 0.000 0.406 0.005) 0.406 31.480 ( -0.000 -0.140 -0.375) 0.400 31.486 ( -0.000 -0.469 0.006) 0.469 31.491 ( 0.000 0.183 0.094) 0.206 41.414 ( -0.000 -0.015 -2.473) 2.473 41.482 ( -0.000 -2.553 0.808) 2.678 41.528 ( 0.000 -0.209 0.874) 0.898 41.664 ( 0.000 3.411 0.692) 3.481 41.875 ( -0.000 -3.372 -3.599) 4.931 42.022 ( -0.000 -1.501 -0.245) 1.521 42.662 ( 0.000 -0.044 0.355) 0.358 42.907 ( 0.000 7.502 6.298) 9.795 43.485 ( -0.000 -6.618 -5.463) 8.581 43.806 ( 0.000 2.727 4.283) 5.078 43.919 ( 0.000 2.917 -2.338) 3.738 44.060 ( -0.000 -3.360 -0.310) 3.374 ======================= Grid point 3 (4/24) ======================= 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 0.000 9.728 7.754) 12.441 1.068 ( -0.000 -4.198 -0.817) 4.277 1.162 ( 0.000 7.799 5.550) 9.572 1.265 ( 0.000 4.365 -1.118) 4.506 1.358 ( -0.000 0.056 -2.690) 2.690 1.370 ( -0.000 -1.687 1.506) 2.261 1.459 ( -0.000 -8.616 1.628) 8.768 1.484 ( -0.000 -4.830 -3.668) 6.065 1.564 ( 0.000 -1.328 3.330) 3.585 1.601 ( -0.000 3.895 -5.373) 6.636 1.712 ( -0.000 -0.245 -1.864) 1.880 1.815 ( 0.000 2.069 2.689) 3.393 1.895 ( 0.000 3.503 4.465) 5.675 1.910 ( -0.000 -2.520 -0.824) 2.651 1.977 ( 0.000 7.237 4.401) 8.470 2.177 ( -0.000 -2.507 -3.046) 3.945 2.343 ( 0.000 0.747 5.855) 5.902 2.464 ( -0.000 -0.591 -4.822) 4.858 2.629 ( 0.000 1.388 -1.217) 1.846 2.705 ( 0.000 1.807 4.726) 5.059 2.878 ( -0.000 2.949 -4.028) 4.992 2.919 ( -0.000 -6.242 1.247) 6.366 3.084 ( 0.000 1.701 1.351) 2.172 3.117 ( -0.000 -0.716 -2.306) 2.414 3.304 ( -0.000 -2.350 -1.204) 2.640 3.407 ( 0.000 1.454 -0.004) 1.454 3.462 ( -0.000 -3.381 -1.205) 3.590 3.539 ( -0.000 -0.017 -0.723) 0.723 3.600 ( -0.000 -0.888 -0.274) 0.930 3.626 ( 0.000 0.235 0.694) 0.733 3.676 ( 0.000 1.655 -0.096) 1.658 3.791 ( 0.000 0.983 0.270) 1.020 3.898 ( -0.000 -1.936 -1.257) 2.308 4.050 ( -0.000 -1.474 -1.941) 2.437 4.187 ( -0.000 -0.261 -0.052) 0.266 4.259 ( 0.000 0.835 0.299) 0.887 4.340 ( -0.000 -1.505 1.175) 1.910 4.388 ( -0.000 -1.346 -3.501) 3.751 4.519 ( 0.000 0.724 -0.039) 0.725 4.554 ( -0.000 -0.975 -0.528) 1.108 4.559 ( 0.000 0.240 1.991) 2.005 4.648 ( -0.000 -0.348 -0.739) 0.817 4.766 ( 0.000 0.122 1.433) 1.438 4.797 ( 0.000 0.398 2.282) 2.316 4.866 ( 0.000 0.954 -0.325) 1.008 4.898 ( -0.000 0.223 -0.515) 0.561 4.970 ( 0.000 1.890 1.707) 2.547 5.087 ( 0.000 3.877 0.295) 3.888 5.350 ( -0.000 -4.016 -1.727) 4.372 5.446 ( -0.000 -1.077 0.469) 1.174 5.553 ( 0.000 1.767 -0.352) 1.802 5.652 ( 0.000 0.476 -0.075) 0.481 5.805 ( 0.000 1.015 2.580) 2.773 5.992 ( -0.000 -1.762 -1.216) 2.141 6.029 ( -0.000 -0.803 -0.521) 0.957 6.235 ( 0.000 1.452 0.285) 1.480 6.314 ( -0.000 -0.023 -0.407) 0.407 6.367 ( -0.000 -0.921 0.023) 0.921 6.615 ( 0.000 6.837 4.296) 8.074 6.805 ( -0.000 -8.641 -6.793) 10.991 19.776 ( -0.000 -0.614 -0.614) 0.868 19.858 ( -0.000 -0.128 -0.179) 0.220 19.890 ( -0.000 -0.281 0.036) 0.283 19.905 ( 0.000 0.495 -0.054) 0.498 19.923 ( -0.000 -0.618 -0.334) 0.703 19.958 ( 0.000 0.456 0.366) 0.585 19.975 ( -0.000 -0.486 -0.492) 0.692 20.028 ( 0.000 -0.065 0.474) 0.478 20.053 ( -0.000 -0.102 -0.524) 0.534 20.076 ( 0.000 -0.005 0.110) 0.110 20.129 ( 0.000 0.397 0.367) 0.540 20.240 ( 0.000 0.989 0.880) 1.324 24.969 ( -0.000 -0.066 -0.063) 0.091 24.969 ( -0.000 -0.071 -0.076) 0.104 24.998 ( 0.000 0.009 0.000) 0.010 25.021 ( -0.000 -0.044 -0.018) 0.047 25.050 ( 0.000 0.040 -0.017) 0.044 25.059 ( 0.000 0.045 0.088) 0.099 31.427 ( -0.000 -0.168 -0.148) 0.224 31.439 ( -0.000 -0.193 -0.111) 0.223 31.462 ( 0.000 0.371 -0.011) 0.371 31.475 ( -0.000 -0.062 -0.092) 0.111 31.480 ( -0.000 -0.344 -0.010) 0.344 31.494 ( 0.000 0.075 0.048) 0.089 41.391 ( -0.000 0.223 -1.046) 1.069 41.465 ( -0.000 -1.125 0.424) 1.202 41.539 ( 0.000 -0.050 0.670) 0.672 41.715 ( 0.000 2.612 1.001) 2.797 41.785 ( -0.000 -2.757 -2.885) 3.991 42.006 ( -0.000 -0.704 0.218) 0.737 42.666 ( 0.000 0.001 0.192) 0.192 43.107 ( 0.000 8.080 6.073) 10.108 43.310 ( -0.000 -7.579 -5.304) 9.250 43.885 ( 0.000 2.517 0.553) 2.576 43.909 ( -0.000 0.093 -0.621) 0.628 44.024 ( -0.000 -1.808 0.225) 1.822 ======================= Grid point 8 (5/24) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 12.627 9.094 8.243) 17.609 0.686 ( 9.636 12.070 11.134) 19.040 1.077 ( 1.636 2.806 5.715) 6.573 1.184 ( 4.759 4.027 18.455) 19.480 1.230 ( 4.733 4.586 8.525) 10.776 1.306 ( 3.432 3.767 6.456) 8.225 1.500 ( -3.243 -3.300 -6.720) 8.158 1.558 ( -0.892 -0.188 -6.759) 6.820 1.616 ( -1.065 -1.240 -5.148) 5.401 1.674 ( -2.932 -1.436 -4.075) 5.221 1.745 ( -1.824 -3.353 -0.973) 3.939 1.791 ( -0.298 -1.576 -1.688) 2.329 1.865 ( -1.076 0.476 -0.826) 1.437 1.906 ( 0.726 0.485 -1.673) 1.887 1.974 ( -0.652 -0.612 -0.101) 0.899 2.144 ( 3.113 2.090 1.683) 4.110 2.234 ( 1.660 3.500 3.873) 5.478 2.359 ( 3.093 1.811 9.238) 9.909 2.577 ( 1.256 1.389 4.085) 4.494 2.739 ( -2.587 -2.927 -5.118) 6.438 2.904 ( 0.224 0.362 -1.968) 2.013 2.943 ( -0.799 -0.502 1.565) 1.827 3.125 ( -3.232 -2.587 -4.092) 5.821 3.222 ( 1.061 -0.670 -4.916) 5.073 3.321 ( -2.015 -1.338 1.664) 2.936 3.407 ( -0.930 -1.363 0.844) 1.853 3.488 ( 0.011 0.586 0.697) 0.911 3.586 ( -0.366 -0.916 -1.625) 1.901 3.598 ( -2.003 -0.286 -1.514) 2.527 3.637 ( -1.476 -2.381 -0.222) 2.810 3.731 ( 1.029 1.214 -2.969) 3.368 3.796 ( 0.488 -0.560 0.151) 0.758 3.927 ( 0.447 0.759 -1.427) 1.677 4.152 ( -0.588 -1.394 -2.087) 2.577 4.184 ( -0.049 -0.039 -0.161) 0.172 4.245 ( -2.633 -2.214 0.052) 3.441 4.374 ( -2.625 -1.838 -0.889) 3.325 4.474 ( -0.808 -0.076 -0.482) 0.944 4.514 ( -0.727 -1.619 -3.517) 3.939 4.533 ( 1.859 0.566 -0.435) 1.991 4.597 ( -0.685 1.046 2.213) 2.542 4.642 ( -1.231 0.183 1.179) 1.714 4.705 ( 0.491 0.189 -0.790) 0.950 4.747 ( 0.991 0.969 -0.644) 1.528 4.818 ( -0.103 0.993 2.788) 2.962 4.853 ( 1.420 0.603 3.374) 3.710 4.929 ( 4.434 2.493 3.132) 5.974 5.020 ( 3.098 2.469 -1.335) 4.181 5.437 ( 0.930 1.224 -3.207) 3.556 5.478 ( 0.387 2.140 -5.618) 6.024 5.574 ( -1.181 -2.803 2.897) 4.201 5.596 ( -1.069 -1.265 2.275) 2.814 5.699 ( 1.713 2.575 3.886) 4.966 6.056 ( -0.615 -0.604 -3.050) 3.170 6.096 ( -1.715 -0.444 0.247) 1.789 6.175 ( 1.697 0.188 0.898) 1.930 6.340 ( -1.601 -1.499 -0.682) 2.296 6.389 ( 0.287 0.518 -0.499) 0.775 6.461 ( 2.420 1.845 2.093) 3.693 7.079 ( -5.527 -5.290 -7.103) 10.439 19.826 ( -1.328 -1.368 -1.261) 2.286 19.860 ( -0.956 -0.847 -0.447) 1.353 19.896 ( 0.330 0.348 -1.231) 1.321 19.920 ( -0.007 -0.821 0.057) 0.823 19.931 ( -1.080 -0.423 0.254) 1.188 19.954 ( 0.214 0.330 -0.406) 0.565 19.973 ( -0.465 -0.569 0.445) 0.859 20.036 ( 0.235 0.755 -0.646) 1.021 20.050 ( 0.288 0.094 -0.222) 0.376 20.075 ( -0.243 -0.378 0.326) 0.555 20.112 ( 1.222 1.175 0.737) 1.849 20.175 ( 1.586 1.499 2.748) 3.510 24.973 ( -0.087 -0.083 -0.235) 0.264 24.974 ( -0.116 -0.121 -0.173) 0.241 24.998 ( -0.050 -0.059 0.121) 0.143 25.023 ( -0.192 -0.165 -0.093) 0.270 25.047 ( 0.224 0.171 0.292) 0.406 25.057 ( 0.086 0.123 -0.121) 0.193 31.438 ( -0.198 -0.202 -0.527) 0.598 31.446 ( -0.152 -0.018 -0.108) 0.188 31.455 ( 0.096 -0.087 0.321) 0.346 31.483 ( -0.010 -0.341 -0.379) 0.510 31.486 ( -0.564 -0.118 -0.039) 0.578 31.490 ( 0.008 -0.054 0.232) 0.238 41.426 ( 0.396 -1.267 -2.452) 2.788 41.475 ( -2.722 -0.721 0.581) 2.875 41.539 ( 0.924 1.779 -1.155) 2.313 41.651 ( 2.598 1.024 2.657) 3.854 41.899 ( -2.717 -2.768 -3.298) 5.091 42.018 ( -3.572 -3.000 0.093) 4.666 42.711 ( 4.679 5.267 -0.479) 7.062 42.815 ( 5.914 5.006 2.437) 8.123 43.540 ( -0.783 -0.390 -9.657) 9.696 43.755 ( -2.591 -1.904 7.285) 7.963 43.932 ( 2.690 0.341 1.575) 3.136 44.073 ( -4.920 -3.471 0.514) 6.043 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 8.008 7.911 7.693) 13.634 1.003 ( 2.277 12.201 7.741) 14.628 1.128 ( 2.365 -0.500 0.216) 2.427 1.249 ( 0.840 -0.127 0.632) 1.059 1.354 ( -1.495 -0.463 -5.232) 5.461 1.388 ( 0.464 -0.354 -0.858) 1.038 1.504 ( 1.122 1.263 -1.113) 2.023 1.528 ( -0.671 2.377 -3.145) 4.000 1.587 ( 0.946 -2.752 0.686) 2.990 1.644 ( 1.959 -1.121 1.805) 2.890 1.698 ( 1.317 0.825 4.927) 5.166 1.774 ( 1.341 1.802 2.760) 3.559 1.872 ( 1.103 0.139 0.250) 1.139 1.901 ( -1.017 2.435 2.107) 3.377 1.946 ( 0.080 -0.307 -2.146) 2.170 2.189 ( 1.121 1.385 0.483) 1.846 2.325 ( 0.764 3.167 2.785) 4.286 2.459 ( -0.229 -0.773 0.688) 1.060 2.619 ( 0.616 0.207 -2.713) 2.790 2.678 ( 0.103 1.596 3.557) 3.900 2.849 ( -1.388 -0.408 -4.796) 5.010 2.980 ( -1.005 -2.327 3.437) 4.270 3.057 ( -2.082 -0.703 0.182) 2.205 3.153 ( 2.617 -0.988 -3.217) 4.263 3.331 ( -1.792 -1.668 0.868) 2.597 3.383 ( -0.771 -1.114 -0.919) 1.637 3.489 ( -3.310 -1.451 -0.190) 3.619 3.537 ( -1.091 -1.783 -1.507) 2.577 3.572 ( -2.241 -0.596 -1.182) 2.602 3.601 ( -1.833 -0.713 -0.118) 1.971 3.721 ( 5.032 1.095 -0.508) 5.175 3.807 ( 3.058 1.651 0.521) 3.514 3.927 ( 0.818 -0.406 -0.187) 0.932 4.080 ( 0.333 -2.568 -3.149) 4.077 4.176 ( -1.945 -0.753 -0.476) 2.139 4.232 ( -2.117 0.506 0.413) 2.215 4.344 ( -2.982 -1.928 0.640) 3.608 4.406 ( -0.545 -2.722 -4.015) 4.881 4.501 ( -4.083 0.916 -1.178) 4.347 4.508 ( 0.135 -0.528 -0.820) 0.985 4.596 ( 1.344 -0.117 -0.980) 1.667 4.675 ( 3.027 -0.072 0.575) 3.082 4.740 ( -0.809 2.714 0.040) 2.832 4.768 ( -1.601 1.109 2.588) 3.239 4.850 ( -1.323 -0.363 1.902) 2.345 4.920 ( 2.336 0.114 3.010) 3.811 4.998 ( 5.618 2.613 1.778) 6.446 5.053 ( 5.292 4.599 0.638) 7.040 5.398 ( 0.284 3.206 -5.707) 6.553 5.432 ( 1.800 -1.128 -4.284) 4.782 5.557 ( -1.245 -2.780 2.840) 4.165 5.632 ( -1.980 0.100 2.300) 3.037 5.783 ( -1.128 0.712 4.094) 4.306 6.001 ( -1.681 -1.570 -2.369) 3.302 6.082 ( 2.137 -2.326 0.765) 3.250 6.203 ( 0.475 2.628 0.280) 2.685 6.317 ( -0.381 -0.618 -0.365) 0.812 6.380 ( 0.163 -0.339 -0.884) 0.961 6.533 ( 1.005 4.235 2.598) 5.069 6.884 ( -4.824 -7.134 -7.576) 11.470 19.793 ( -0.333 -1.721 -0.201) 1.764 19.849 ( -1.550 -0.377 -0.101) 1.599 19.888 ( -0.087 -0.039 -0.288) 0.303 19.910 ( 0.362 -0.327 0.042) 0.490 19.928 ( -0.514 -0.492 -0.056) 0.714 19.953 ( 0.118 0.216 -0.022) 0.247 19.972 ( -0.865 -0.201 -0.027) 0.888 20.028 ( -0.237 0.003 -0.722) 0.760 20.047 ( -0.157 0.075 -0.342) 0.383 20.074 ( -0.776 -0.594 0.486) 1.092 20.139 ( 2.630 1.673 -0.001) 3.117 20.230 ( 1.101 1.457 1.697) 2.493 24.969 ( -0.054 -0.053 -0.164) 0.181 24.970 ( -0.066 -0.110 -0.135) 0.186 24.999 ( 0.007 -0.086 0.144) 0.168 25.020 ( -0.310 -0.147 -0.021) 0.344 25.051 ( 0.296 0.157 -0.085) 0.346 25.058 ( 0.043 0.114 0.111) 0.165 31.428 ( -0.149 -0.145 -0.438) 0.485 31.444 ( -0.131 -0.393 0.109) 0.428 31.459 ( 0.083 0.103 0.204) 0.243 31.476 ( -0.071 -0.117 -0.204) 0.246 31.482 ( -0.470 -0.372 0.006) 0.600 31.493 ( -0.045 0.016 0.171) 0.178 41.387 ( 0.521 0.236 -1.983) 2.064 41.474 ( -1.851 -1.293 0.911) 2.434 41.546 ( 1.620 1.415 -0.886) 2.326 41.698 ( 1.555 0.721 2.531) 3.056 41.815 ( -1.637 -2.969 -2.589) 4.266 41.977 ( -5.795 -2.512 -0.057) 6.316 42.750 ( 11.263 1.765 -0.392) 11.407 42.969 ( 1.877 11.916 1.597) 12.169 43.383 ( 0.821 -1.482 -10.871) 11.003 43.830 ( -5.421 -2.426 6.751) 8.991 43.933 ( 0.995 -1.883 1.377) 2.536 44.044 ( -3.427 -3.196 1.701) 4.986 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 1.021 1.248 1.092) 1.947 1.047 ( 4.117 -1.572 -1.610) 4.692 1.197 ( 0.684 2.790 -1.480) 3.232 1.273 ( -0.705 5.674 -1.484) 5.907 1.297 ( -0.017 1.825 -0.645) 1.936 1.376 ( -0.036 0.364 -0.436) 0.569 1.421 ( 0.589 -2.634 -3.924) 4.763 1.496 ( 3.344 -2.678 -0.572) 4.322 1.601 ( 5.469 0.753 0.283) 5.528 1.657 ( 2.041 -0.776 4.753) 5.231 1.710 ( 0.564 0.030 -0.081) 0.571 1.805 ( -0.928 0.678 -1.998) 2.305 1.857 ( -3.764 -0.100 -0.610) 3.815 1.911 ( -0.265 0.995 -1.136) 1.533 2.093 ( 3.926 0.610 2.485) 4.686 2.165 ( 1.678 -2.225 1.328) 3.087 2.351 ( -0.179 -1.270 -5.376) 5.527 2.428 ( -1.082 3.122 2.428) 4.100 2.628 ( 1.489 2.682 -0.551) 3.117 2.717 ( -0.926 -0.442 -3.065) 3.232 2.833 ( -0.123 4.436 -0.165) 4.441 2.932 ( -1.798 -5.936 2.717) 6.771 3.095 ( -2.670 -1.355 -0.090) 2.995 3.134 ( 2.644 -0.360 3.397) 4.320 3.278 ( -1.044 -0.933 -0.746) 1.586 3.390 ( -2.556 2.338 -0.445) 3.493 3.449 ( -0.493 -2.946 0.827) 3.099 3.534 ( -1.687 1.159 0.110) 2.050 3.553 ( -1.780 -0.911 0.184) 2.008 3.603 ( -2.963 -0.164 0.168) 2.973 3.735 ( 4.838 0.556 -0.031) 4.870 3.848 ( 4.755 1.481 -0.488) 5.005 3.899 ( 1.604 -2.364 1.396) 3.180 4.034 ( 0.203 1.004 -0.568) 1.171 4.160 ( -3.419 -0.424 0.118) 3.447 4.252 ( -1.433 1.045 -0.922) 1.999 4.328 ( -0.748 -0.757 -1.588) 1.911 4.355 ( -1.740 0.035 2.460) 3.013 4.471 ( -3.853 1.299 -2.552) 4.801 4.523 ( -4.104 -0.543 1.198) 4.310 4.586 ( 3.022 0.754 -0.894) 3.241 4.681 ( 4.567 0.359 -0.315) 4.592 4.741 ( -1.219 0.348 -1.243) 1.775 4.807 ( -2.157 -0.641 0.597) 2.328 4.860 ( -1.543 -0.434 0.610) 1.715 4.930 ( 3.480 -0.952 0.474) 3.639 5.036 ( 5.179 -0.468 0.302) 5.209 5.145 ( 6.606 2.881 1.510) 7.363 5.334 ( 0.983 -1.148 -3.850) 4.136 5.390 ( 1.071 5.800 -4.573) 7.463 5.579 ( -2.209 -1.394 3.403) 4.290 5.646 ( -2.157 -1.692 1.214) 2.998 5.809 ( -2.635 -2.338 1.247) 3.737 5.968 ( -1.462 -0.224 0.113) 1.484 6.066 ( 4.198 -1.491 1.015) 4.569 6.235 ( -0.034 1.674 -0.767) 1.842 6.315 ( 0.467 0.281 0.210) 0.584 6.360 ( -0.263 -0.174 -0.827) 0.885 6.655 ( -2.382 4.312 1.617) 5.185 6.705 ( -2.205 -3.115 -2.253) 4.432 19.779 ( -0.040 -0.960 0.962) 1.360 19.846 ( -1.758 -0.285 0.279) 1.803 19.886 ( -0.163 -0.123 0.134) 0.244 19.913 ( -0.225 0.355 0.140) 0.443 19.918 ( 0.477 -0.497 -0.055) 0.691 19.961 ( -0.579 0.457 0.092) 0.744 19.965 ( -0.156 -0.378 -0.069) 0.414 20.020 ( -0.728 0.481 -0.836) 1.208 20.047 ( -0.024 0.073 0.270) 0.281 20.073 ( -1.017 -0.571 0.478) 1.261 20.151 ( 2.958 0.933 -0.945) 3.242 20.253 ( 0.913 0.080 -0.013) 0.917 24.968 ( -0.042 0.040 -0.040) 0.071 24.968 ( -0.046 0.016 -0.014) 0.050 25.000 ( 0.044 -0.123 0.129) 0.184 25.019 ( -0.358 -0.063 0.049) 0.367 25.051 ( 0.283 0.172 -0.141) 0.360 25.060 ( 0.059 -0.037 0.013) 0.071 31.423 ( -0.138 0.141 -0.154) 0.250 31.441 ( -0.007 -0.380 0.322) 0.498 31.465 ( 0.004 0.245 0.195) 0.313 31.472 ( -0.346 -0.226 -0.032) 0.414 31.478 ( -0.165 -0.172 0.045) 0.242 31.495 ( -0.097 -0.063 0.080) 0.141 41.379 ( -0.005 1.310 -0.722) 1.496 41.465 ( -0.743 -1.316 0.643) 1.642 41.547 ( 2.232 1.145 -1.681) 3.020 41.745 ( -0.266 -0.318 2.416) 2.452 41.758 ( -0.464 -1.364 0.489) 1.522 41.953 ( -6.413 -0.683 -0.008) 6.449 42.757 ( 12.590 0.910 -1.188) 12.678 43.143 ( 1.391 8.686 -4.731) 9.988 43.220 ( 1.140 1.897 -5.881) 6.284 43.870 ( -7.257 -4.170 5.871) 10.223 43.929 ( -0.527 -2.904 2.502) 3.869 44.026 ( -0.901 -2.024 1.122) 2.483 ======================= Grid point 12 (8/24) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 6.217 -8.287 -6.972) 12.487 0.991 ( 2.715 -6.520 -11.074) 13.135 1.140 ( 2.873 -2.142 -1.672) 3.955 1.270 ( -1.365 -1.754 -0.016) 2.223 1.340 ( 0.285 3.345 -0.662) 3.422 1.388 ( -0.331 2.125 1.316) 2.522 1.461 ( 3.813 4.250 -1.388) 5.876 1.514 ( 0.244 6.022 0.735) 6.071 1.583 ( 4.582 -0.631 0.232) 4.631 1.655 ( -1.408 -8.549 -1.642) 8.819 1.722 ( -0.495 -1.818 1.701) 2.539 1.791 ( -0.733 -0.519 0.602) 1.081 1.842 ( 2.801 -1.525 -3.376) 4.644 1.910 ( -0.600 -0.361 0.055) 0.702 1.948 ( 0.398 -0.143 -1.434) 1.495 2.205 ( -0.778 -1.415 -0.651) 1.740 2.285 ( 3.804 0.298 -2.982) 4.843 2.488 ( -2.121 -2.587 0.464) 3.377 2.637 ( -0.581 0.499 -1.593) 1.768 2.661 ( 1.277 -0.730 -0.176) 1.482 2.864 ( -2.347 3.115 -0.603) 3.947 2.951 ( 1.026 -1.326 2.787) 3.252 3.062 ( -2.398 -0.932 1.007) 2.763 3.172 ( 1.529 2.590 0.968) 3.160 3.309 ( -1.373 0.089 1.942) 2.380 3.411 ( -1.029 -1.219 0.953) 1.858 3.458 ( -2.108 2.629 1.520) 3.696 3.551 ( -0.814 0.343 0.985) 1.323 3.564 ( -2.261 1.387 0.708) 2.745 3.603 ( -2.252 0.359 1.003) 2.492 3.729 ( 4.057 -0.023 -0.850) 4.145 3.813 ( 2.270 -1.137 -1.215) 2.814 3.921 ( 1.627 1.043 -0.098) 1.935 4.090 ( -0.292 2.599 3.246) 4.169 4.171 ( -2.212 0.736 0.758) 2.452 4.231 ( -2.027 -0.454 -0.820) 2.234 4.331 ( -1.281 0.426 1.657) 2.137 4.422 ( -1.474 2.714 3.000) 4.306 4.474 ( -2.663 2.146 -0.546) 3.463 4.526 ( -1.521 0.264 0.255) 1.565 4.596 ( 1.933 1.329 -0.127) 2.350 4.669 ( 4.002 -1.150 -0.786) 4.238 4.720 ( -0.116 0.482 -2.494) 2.542 4.774 ( -0.506 -1.861 -1.591) 2.501 4.854 ( -2.021 -2.039 0.659) 2.946 4.916 ( 2.238 -2.433 -0.381) 3.328 4.996 ( 4.214 -1.716 -1.955) 4.952 5.095 ( 3.064 -4.040 -4.011) 6.466 5.370 ( 1.597 8.625 -1.941) 8.984 5.423 ( 2.834 3.532 -0.629) 4.572 5.588 ( -1.145 -4.117 3.432) 5.481 5.627 ( -3.949 -1.806 -0.263) 4.350 5.769 ( 0.215 -3.321 -0.960) 3.464 5.998 ( -1.220 2.618 1.394) 3.207 6.072 ( 2.723 -0.319 1.654) 3.202 6.219 ( -0.692 -1.050 -1.876) 2.259 6.319 ( -0.484 0.088 0.510) 0.709 6.371 ( 0.781 1.626 0.234) 1.819 6.550 ( -0.267 -3.974 -4.152) 5.753 6.875 ( -4.170 8.432 7.292) 11.902 19.793 ( -0.341 0.198 1.735) 1.780 19.848 ( -1.533 0.104 0.338) 1.573 19.888 ( 0.059 0.305 0.019) 0.311 19.914 ( -0.053 -0.284 0.615) 0.680 19.924 ( -0.285 0.341 0.251) 0.510 19.954 ( 0.143 -0.188 -0.232) 0.331 19.972 ( -0.989 0.113 0.264) 1.030 20.022 ( 0.267 0.912 -0.159) 0.963 20.052 ( -0.376 0.239 -0.101) 0.457 20.073 ( -0.777 -0.457 0.664) 1.120 20.139 ( 2.572 -0.018 -1.636) 3.048 20.231 ( 1.003 -1.730 -1.431) 2.459 24.969 ( -0.052 0.163 0.053) 0.179 24.970 ( -0.070 0.135 0.110) 0.188 24.999 ( -0.003 -0.149 0.090) 0.174 25.020 ( -0.282 0.033 0.136) 0.315 25.051 ( 0.236 0.073 -0.132) 0.280 25.058 ( 0.086 -0.103 -0.133) 0.189 31.428 ( -0.139 0.444 0.148) 0.488 31.443 ( -0.011 -0.047 0.315) 0.318 31.462 ( -0.213 -0.495 -0.032) 0.540 31.476 ( -0.163 0.429 0.210) 0.505 31.479 ( -0.181 -0.003 0.270) 0.325 31.493 ( -0.078 -0.178 -0.001) 0.194 41.398 ( -0.552 1.977 -0.050) 2.054 41.460 ( -0.434 -0.858 0.976) 1.370 41.538 ( 2.176 1.093 -1.504) 2.862 41.714 ( 0.234 -3.063 -0.381) 3.096 41.818 ( -1.819 2.404 3.018) 4.266 41.967 ( -4.997 0.597 2.272) 5.522 42.745 ( 11.248 0.621 -2.060) 11.452 42.984 ( 1.212 -2.533 -11.773) 12.104 43.370 ( 1.648 11.585 1.772) 11.835 43.837 ( -5.213 -7.488 1.669) 9.275 43.954 ( -1.704 -1.179 3.446) 4.021 44.022 ( -1.280 -1.247 2.323) 2.931 ======================= Grid point 17 (9/24) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 4.364 4.127 4.197) 7.327 1.112 ( 0.494 5.090 -1.696) 5.388 1.144 ( 4.840 -0.858 -3.074) 5.798 1.242 ( 0.638 1.565 0.725) 1.840 1.307 ( 1.243 -1.294 -0.149) 1.801 1.358 ( -0.469 0.779 -3.516) 3.631 1.440 ( 0.523 2.169 -3.024) 3.758 1.537 ( 1.075 4.647 -1.192) 4.916 1.633 ( 4.122 -1.611 1.288) 4.609 1.694 ( -0.038 2.254 0.420) 2.294 1.730 ( -1.430 -1.458 2.820) 3.482 1.782 ( -1.979 -2.467 -2.513) 4.040 1.823 ( 0.474 1.582 0.646) 1.773 1.898 ( -0.028 -0.183 -3.686) 3.690 2.106 ( 5.793 4.832 9.048) 11.780 2.209 ( 0.543 -0.178 -0.604) 0.832 2.334 ( -0.244 4.104 -0.175) 4.115 2.416 ( -0.599 -3.731 -4.638) 5.982 2.629 ( 2.799 1.308 -0.350) 3.109 2.690 ( -0.205 1.991 -2.689) 3.352 2.817 ( 2.293 0.498 0.016) 2.347 2.967 ( -3.770 -2.326 1.407) 4.648 3.058 ( -3.369 -3.178 2.834) 5.430 3.180 ( 1.343 -0.426 3.305) 3.593 3.288 ( -2.728 0.223 -1.688) 3.216 3.339 ( -0.362 -2.589 -3.021) 3.995 3.465 ( -2.716 -1.624 2.308) 3.917 3.510 ( -2.040 -2.654 1.896) 3.847 3.559 ( 0.391 0.360 -0.554) 0.767 3.574 ( -0.513 -0.415 -0.789) 1.028 3.772 ( 2.616 2.340 -0.270) 3.520 3.858 ( 1.743 1.610 0.770) 2.494 3.954 ( 2.275 2.563 0.831) 3.527 4.035 ( -0.671 -1.217 -3.080) 3.379 4.127 ( -2.409 -2.024 -0.432) 3.176 4.218 ( -0.608 -0.504 -0.108) 0.797 4.325 ( -1.093 -0.571 1.619) 2.035 4.364 ( -0.945 -2.198 -1.426) 2.785 4.410 ( -1.729 -0.653 -2.533) 3.136 4.502 ( -2.499 -2.798 1.820) 4.170 4.601 ( 2.130 2.161 -2.009) 3.639 4.715 ( 2.111 1.738 -0.694) 2.821 4.729 ( 0.830 1.552 -1.426) 2.265 4.794 ( -0.378 -0.379 3.119) 3.165 4.845 ( -1.656 -1.783 0.038) 2.434 4.962 ( -1.128 -0.804 2.438) 2.804 5.087 ( 5.980 6.562 0.047) 8.878 5.205 ( 8.455 2.953 2.613) 9.329 5.288 ( 1.288 6.433 -9.612) 11.637 5.411 ( 0.134 0.116 -1.873) 1.881 5.551 ( -2.146 -3.727 0.047) 4.300 5.642 ( -2.252 -1.724 3.262) 4.322 5.800 ( -3.227 -2.755 3.190) 5.309 5.961 ( -1.474 -1.464 0.379) 2.112 6.133 ( 1.793 2.531 1.991) 3.686 6.206 ( 0.297 -0.635 -1.245) 1.429 6.322 ( 1.002 0.557 0.390) 1.211 6.354 ( -0.624 0.170 -1.809) 1.921 6.598 ( 2.350 0.924 3.198) 4.074 6.713 ( -4.952 -3.866 -5.589) 8.408 19.791 ( -0.973 -0.977 1.086) 1.755 19.829 ( -1.305 -1.291 0.397) 1.878 19.887 ( -0.054 -0.107 0.136) 0.181 19.907 ( -0.462 -0.485 0.047) 0.671 19.928 ( 0.059 0.221 0.254) 0.342 19.950 ( -0.150 -0.359 -0.303) 0.493 19.968 ( 0.084 0.175 0.193) 0.274 20.007 ( 0.011 0.129 -1.224) 1.231 20.050 ( -0.135 -0.282 0.524) 0.610 20.067 ( -0.965 -0.896 0.466) 1.397 20.168 ( 2.517 2.529 -1.370) 3.822 20.260 ( 0.824 0.794 0.428) 1.221 24.967 ( -0.016 -0.017 -0.065) 0.069 24.968 ( -0.036 -0.036 -0.069) 0.086 25.001 ( -0.048 -0.052 0.166) 0.181 25.016 ( -0.278 -0.271 0.084) 0.397 25.052 ( 0.272 0.259 -0.254) 0.454 25.061 ( 0.049 0.059 0.091) 0.119 31.421 ( -0.058 -0.053 -0.233) 0.246 31.445 ( -0.273 -0.224 0.382) 0.520 31.462 ( 0.035 -0.175 0.053) 0.186 31.471 ( -0.395 -0.275 0.139) 0.501 31.478 ( -0.128 -0.083 0.017) 0.153 31.494 ( -0.109 -0.117 0.147) 0.217 41.371 ( 0.606 0.390 -1.361) 1.541 41.466 ( -1.105 -0.876 0.974) 1.713 41.555 ( 2.465 2.745 -1.759) 4.087 41.746 ( -0.291 -0.758 1.679) 1.865 41.779 ( -1.520 -1.821 1.217) 2.667 41.894 ( -4.683 -4.175 0.279) 6.281 42.900 ( 9.912 10.662 -2.119) 14.711 43.028 ( 7.449 5.837 -1.837) 9.640 43.220 ( 0.922 1.924 -12.360) 12.543 43.849 ( -7.710 -8.296 8.134) 13.944 43.952 ( -2.127 -2.070 2.911) 4.157 44.030 ( -2.638 -2.285 2.343) 4.204 ======================= Grid point 64 (10/24) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 6.125 6.125 6.125) 10.608 0.925 ( 8.834 8.834 8.834) 15.301 1.159 ( 2.773 2.773 2.773) 4.803 1.249 ( 0.782 0.782 0.782) 1.355 1.388 ( -3.656 -3.656 -3.656) 6.333 1.391 ( 1.836 1.836 1.836) 3.181 1.501 ( 7.901 7.901 7.901) 13.684 1.523 ( -0.792 -0.792 -0.792) 1.372 1.597 ( -0.325 -0.325 -0.325) 0.563 1.657 ( -2.682 -2.682 -2.682) 4.646 1.675 ( 3.165 3.165 3.165) 5.482 1.768 ( -0.303 -0.303 -0.303) 0.526 1.877 ( 2.286 2.286 2.286) 3.960 1.883 ( -2.019 -2.019 -2.019) 3.497 1.966 ( -0.644 -0.644 -0.644) 1.116 2.187 ( 1.367 1.367 1.367) 2.368 2.332 ( 2.549 2.549 2.549) 4.414 2.428 ( 2.256 2.256 2.256) 3.908 2.632 ( 2.704 2.704 2.704) 4.684 2.666 ( -1.718 -1.718 -1.718) 2.975 2.874 ( -2.561 -2.561 -2.561) 4.436 2.943 ( 0.915 0.915 0.915) 1.584 3.043 ( -2.755 -2.755 -2.755) 4.771 3.210 ( -1.130 -1.130 -1.130) 1.957 3.312 ( 0.291 0.291 0.291) 0.504 3.378 ( -0.635 -0.635 -0.635) 1.099 3.451 ( -2.516 -2.516 -2.516) 4.359 3.531 ( -2.670 -2.670 -2.670) 4.625 3.577 ( -0.507 -0.507 -0.507) 0.879 3.591 ( -0.958 -0.958 -0.958) 1.660 3.773 ( 1.120 1.120 1.120) 1.941 3.813 ( 1.138 1.138 1.138) 1.970 3.941 ( 1.053 1.053 1.053) 1.823 4.110 ( -2.084 -2.084 -2.084) 3.609 4.171 ( -2.077 -2.077 -2.077) 3.598 4.194 ( 0.254 0.254 0.254) 0.441 4.317 ( -1.448 -1.448 -1.448) 2.508 4.434 ( -2.070 -2.070 -2.070) 3.585 4.471 ( -2.095 -2.095 -2.095) 3.629 4.518 ( -2.398 -2.398 -2.398) 4.153 4.628 ( 1.384 1.384 1.384) 2.397 4.689 ( 2.545 2.545 2.545) 4.408 4.728 ( 1.442 1.442 1.442) 2.497 4.752 ( 0.315 0.315 0.315) 0.545 4.806 ( -0.469 -0.469 -0.469) 0.812 4.912 ( 1.964 1.964 1.964) 3.402 5.034 ( 4.409 4.409 4.409) 7.637 5.091 ( 2.853 2.853 2.853) 4.942 5.461 ( 0.006 0.006 0.006) 0.010 5.512 ( -0.938 -0.938 -0.938) 1.625 5.519 ( -0.408 -0.408 -0.408) 0.707 5.565 ( -0.276 -0.276 -0.276) 0.479 5.743 ( 1.009 1.009 1.009) 1.747 6.006 ( -3.073 -3.073 -3.073) 5.323 6.094 ( 0.852 0.852 0.852) 1.476 6.200 ( 1.022 1.022 1.022) 1.770 6.318 ( -0.093 -0.093 -0.093) 0.161 6.391 ( -0.405 -0.405 -0.405) 0.702 6.519 ( 2.127 2.127 2.127) 3.683 6.899 ( -7.045 -7.045 -7.045) 12.203 19.794 ( -0.966 -0.966 -0.966) 1.672 19.835 ( -0.853 -0.853 -0.853) 1.477 19.895 ( -0.343 -0.343 -0.343) 0.594 19.908 ( -0.420 -0.420 -0.420) 0.727 19.923 ( 0.181 0.181 0.181) 0.313 19.957 ( -0.221 -0.221 -0.221) 0.382 19.963 ( 0.026 0.026 0.026) 0.045 20.041 ( -0.222 -0.222 -0.222) 0.385 20.042 ( -0.489 -0.489 -0.489) 0.847 20.062 ( -0.333 -0.333 -0.333) 0.578 20.164 ( 1.870 1.870 1.870) 3.240 20.222 ( 1.695 1.695 1.695) 2.936 24.970 ( -0.121 -0.121 -0.121) 0.209 24.971 ( -0.125 -0.125 -0.125) 0.217 24.998 ( 0.045 0.045 0.045) 0.078 25.017 ( -0.197 -0.197 -0.197) 0.341 25.054 ( 0.229 0.229 0.229) 0.397 25.058 ( 0.022 0.022 0.022) 0.038 31.432 ( -0.257 -0.257 -0.257) 0.445 31.440 ( -0.224 -0.224 -0.224) 0.388 31.457 ( 0.082 0.082 0.082) 0.142 31.477 ( -0.312 -0.312 -0.312) 0.540 31.479 ( -0.102 -0.102 -0.102) 0.176 31.491 ( 0.048 0.048 0.048) 0.082 41.423 ( -1.027 -1.027 -1.027) 1.779 41.433 ( -0.076 -0.076 -0.076) 0.131 41.570 ( 0.906 0.906 0.906) 1.568 41.695 ( 1.396 1.396 1.396) 2.419 41.820 ( -2.661 -2.661 -2.661) 4.610 41.926 ( -3.200 -3.200 -3.200) 5.543 42.871 ( 5.692 5.692 5.692) 9.858 42.953 ( 5.031 5.031 5.031) 8.714 43.499 ( -3.523 -3.523 -3.523) 6.101 43.698 ( -0.849 -0.849 -0.849) 1.470 43.962 ( -2.810 -2.810 -2.810) 4.867 43.975 ( 0.705 0.705 0.705) 1.221 ======================= Grid point 65 (11/24) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 5.102 4.231 4.042) 7.763 1.127 ( 4.958 1.217 3.225) 6.039 1.201 ( 2.415 2.741 -0.212) 3.659 1.268 ( -0.806 2.286 1.997) 3.141 1.299 ( -2.939 -2.129 -1.793) 4.048 1.381 ( 0.606 -1.826 -1.321) 2.334 1.488 ( 0.518 -3.206 -2.824) 4.304 1.546 ( 3.822 -2.618 0.279) 4.641 1.611 ( -0.693 3.501 1.171) 3.756 1.662 ( 0.437 2.963 1.113) 3.195 1.730 ( 2.547 -2.063 -0.787) 3.371 1.775 ( -4.244 -0.433 0.366) 4.282 1.844 ( 0.409 0.465 -0.037) 0.620 1.924 ( 0.070 -1.803 -1.634) 2.435 2.075 ( 6.861 9.044 8.585) 14.233 2.212 ( 1.911 -0.458 -0.530) 2.036 2.359 ( 1.006 -0.755 0.946) 1.574 2.431 ( -1.979 -1.109 -2.426) 3.322 2.668 ( 3.294 1.813 0.826) 3.849 2.723 ( 2.939 1.508 3.009) 4.469 2.818 ( -2.821 1.216 -0.458) 3.105 2.924 ( 1.103 -4.318 -2.964) 5.353 3.021 ( -4.453 1.898 1.924) 5.209 3.150 ( -1.995 -2.201 -2.992) 4.216 3.294 ( 1.765 -2.260 -0.777) 2.971 3.375 ( -1.815 2.128 -1.404) 3.129 3.406 ( -3.112 -1.983 0.908) 3.800 3.471 ( -4.619 -1.033 -1.361) 4.925 3.568 ( 1.011 0.066 -0.156) 1.025 3.579 ( -0.386 -0.216 -0.016) 0.442 3.791 ( 3.188 0.438 0.281) 3.230 3.857 ( -0.046 1.573 1.715) 2.327 3.966 ( 5.564 0.117 -0.151) 5.568 4.056 ( -0.087 -1.059 -0.981) 1.446 4.119 ( -2.508 -1.401 -1.329) 3.166 4.208 ( -3.835 0.424 0.518) 3.893 4.302 ( -0.806 0.248 0.323) 0.903 4.364 ( -0.854 -2.094 -2.480) 3.356 4.432 ( -4.348 -1.070 -0.062) 4.478 4.458 ( -3.088 -1.082 -1.776) 3.723 4.638 ( 2.894 -0.159 -0.149) 2.902 4.735 ( -1.154 0.694 0.453) 1.421 4.753 ( 4.409 0.270 0.809) 4.491 4.769 ( -0.204 0.282 0.077) 0.357 4.822 ( -1.742 1.120 1.130) 2.359 4.934 ( -0.755 -0.069 -0.057) 0.761 5.142 ( 9.648 2.237 3.050) 10.363 5.216 ( 6.521 6.477 4.424) 10.200 5.399 ( 3.372 -5.982 -2.480) 7.301 5.464 ( 0.368 0.125 -1.817) 1.859 5.530 ( -0.643 1.619 -0.687) 1.872 5.588 ( -3.499 0.008 1.783) 3.927 5.753 ( -2.613 -0.400 -0.138) 2.647 5.921 ( -5.864 -2.013 -2.083) 6.540 6.120 ( 4.394 0.563 0.713) 4.487 6.230 ( -0.655 1.015 0.750) 1.422 6.326 ( 1.130 0.639 0.439) 1.370 6.368 ( -0.213 -1.189 -0.828) 1.464 6.588 ( -0.726 3.284 2.716) 4.323 6.718 ( -4.724 -5.684 -5.266) 9.075 19.775 ( -0.079 -0.360 -0.360) 0.515 19.817 ( -1.959 -0.354 -0.351) 2.022 19.886 ( 0.101 -0.167 -0.205) 0.284 19.902 ( -0.850 -0.073 -0.056) 0.855 19.927 ( 0.524 0.048 0.102) 0.536 19.951 ( -0.587 -0.096 -0.165) 0.617 19.968 ( 0.521 0.246 0.270) 0.636 20.022 ( -0.411 -0.624 -0.489) 0.893 20.041 ( -0.453 0.110 -0.094) 0.476 20.055 ( -0.911 -0.188 -0.104) 0.936 20.200 ( 3.122 0.668 0.683) 3.265 20.259 ( 0.651 0.779 0.758) 1.268 24.967 ( -0.064 -0.050 -0.050) 0.096 24.968 ( -0.075 -0.056 -0.056) 0.110 25.000 ( 0.115 0.049 0.047) 0.133 25.013 ( -0.384 -0.099 -0.096) 0.408 25.057 ( 0.291 0.011 -0.001) 0.291 25.060 ( 0.033 0.083 0.094) 0.130 31.425 ( 0.001 -0.153 -0.148) 0.213 31.436 ( -0.274 -0.083 -0.076) 0.296 31.460 ( -0.267 0.229 0.142) 0.379 31.468 ( -0.389 -0.352 -0.285) 0.597 31.479 ( 0.205 0.031 0.045) 0.212 31.492 ( -0.155 0.012 0.006) 0.156 41.395 ( 0.497 -0.472 -0.675) 0.962 41.441 ( -1.325 0.095 0.307) 1.363 41.596 ( 3.404 0.725 0.944) 3.606 41.724 ( 0.508 0.923 0.518) 1.174 41.758 ( -1.431 -1.648 -1.728) 2.784 41.857 ( -6.801 -1.522 -1.255) 7.082 42.967 ( 15.768 1.346 1.649) 15.911 43.139 ( 1.820 8.104 7.278) 11.043 43.347 ( 1.871 -7.206 -6.429) 9.837 43.689 ( -11.292 -0.069 -0.488) 11.302 43.912 ( -0.034 -0.543 -0.535) 0.763 43.989 ( -2.326 0.053 0.200) 2.335 ======================= Grid point 69 (12/24) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 13.346 0.000 0.000) 13.346 0.472 ( 16.048 0.000 0.000) 16.048 1.074 ( 33.198 0.000 0.000) 33.198 1.092 ( 3.069 0.000 0.000) 3.069 1.187 ( 6.258 0.000 0.000) 6.258 1.243 ( 5.395 0.000 0.000) 5.395 1.557 ( -7.971 -0.000 -0.000) 7.971 1.560 ( -8.825 -0.000 -0.000) 8.825 1.631 ( -6.473 -0.000 -0.000) 6.473 1.713 ( -7.500 -0.000 -0.000) 7.500 1.798 ( -4.104 -0.000 -0.000) 4.104 1.801 ( -0.321 -0.000 -0.000) 0.321 1.865 ( 0.479 0.000 0.000) 0.479 1.898 ( -0.092 -0.000 -0.000) 0.092 1.992 ( -1.427 -0.000 -0.000) 1.427 2.070 ( 2.111 0.000 0.000) 2.111 2.218 ( 5.294 0.000 0.000) 5.294 2.313 ( 12.348 0.000 0.000) 12.348 2.558 ( 5.193 0.000 0.000) 5.193 2.784 ( -6.103 -0.000 -0.000) 6.103 2.896 ( -0.977 -0.000 -0.000) 0.977 2.950 ( 1.130 0.000 0.000) 1.130 3.190 ( -4.852 -0.000 -0.000) 4.852 3.198 ( -6.865 -0.000 -0.000) 6.865 3.374 ( 2.450 0.000 0.000) 2.450 3.432 ( 0.819 0.000 0.000) 0.819 3.459 ( 1.608 0.000 0.000) 1.608 3.592 ( -1.294 -0.000 -0.000) 1.294 3.602 ( -1.947 -0.000 -0.000) 1.947 3.672 ( 2.310 0.000 0.000) 2.310 3.720 ( -4.794 -0.000 -0.000) 4.794 3.835 ( 1.639 0.000 0.000) 1.639 3.878 ( -6.063 -0.000 -0.000) 6.063 4.168 ( -1.678 -0.000 -0.000) 1.678 4.189 ( 0.348 0.000 0.000) 0.348 4.281 ( 0.454 0.000 0.000) 0.454 4.410 ( -0.653 -0.000 -0.000) 0.653 4.469 ( -0.343 -0.000 -0.000) 0.343 4.501 ( 1.105 0.000 0.000) 1.105 4.588 ( -4.097 -0.000 -0.000) 4.097 4.604 ( 2.734 0.000 0.000) 2.734 4.669 ( -0.871 -0.000 -0.000) 0.871 4.703 ( -1.932 -0.000 -0.000) 1.932 4.703 ( -0.777 0.000 -0.000) 0.777 4.808 ( 1.517 0.000 0.000) 1.517 4.812 ( 3.926 0.000 0.000) 3.926 4.853 ( 3.302 0.000 0.000) 3.302 4.981 ( -0.104 -0.000 -0.000) 0.104 5.422 ( -2.494 -0.000 -0.000) 2.494 5.459 ( -7.050 -0.000 -0.000) 7.050 5.606 ( 2.203 0.000 0.000) 2.203 5.632 ( 4.900 0.000 0.000) 4.900 5.640 ( 3.616 0.000 0.000) 3.616 6.064 ( -3.370 -0.000 -0.000) 3.370 6.134 ( 1.888 0.000 0.000) 1.888 6.142 ( -0.698 -0.000 -0.000) 0.698 6.375 ( -0.500 -0.000 -0.000) 0.500 6.399 ( 0.567 0.000 0.000) 0.567 6.401 ( 0.157 0.000 0.000) 0.157 7.163 ( -7.315 -0.000 -0.000) 7.315 19.857 ( -1.206 -0.000 -0.000) 1.206 19.873 ( -1.725 -0.000 -0.000) 1.725 19.886 ( -0.204 -0.000 -0.000) 0.204 19.933 ( 0.198 0.000 0.000) 0.198 19.935 ( -0.253 -0.000 -0.000) 0.253 19.961 ( -0.574 -0.000 -0.000) 0.574 19.970 ( 0.567 0.000 0.000) 0.567 20.030 ( 0.686 0.000 0.000) 0.686 20.037 ( -0.221 -0.000 -0.000) 0.221 20.069 ( -0.749 -0.000 -0.000) 0.749 20.113 ( 1.038 0.000 0.000) 1.038 20.148 ( 2.965 0.000 0.000) 2.965 24.974 ( -0.290 -0.000 -0.000) 0.290 24.976 ( -0.206 -0.000 -0.000) 0.206 25.000 ( 0.176 0.000 0.000) 0.176 25.025 ( -0.131 -0.000 -0.000) 0.131 25.045 ( 0.497 0.000 0.000) 0.497 25.054 ( -0.286 -0.000 -0.000) 0.286 31.442 ( -0.458 -0.000 -0.000) 0.458 31.445 ( -0.284 -0.000 -0.000) 0.284 31.456 ( 0.461 0.000 0.000) 0.461 31.485 ( -0.313 -0.000 -0.000) 0.313 31.491 ( 0.108 0.000 0.000) 0.108 31.494 ( 0.037 0.000 0.000) 0.037 41.453 ( -3.533 -0.000 -0.000) 3.533 41.474 ( -1.822 -0.000 -0.000) 1.822 41.535 ( 0.899 0.000 0.000) 0.899 41.610 ( 3.928 0.000 0.000) 3.928 41.943 ( -4.267 -0.000 -0.000) 4.267 42.082 ( 1.558 0.000 0.000) 1.558 42.624 ( -2.003 -0.000 -0.000) 2.003 42.714 ( 1.668 0.000 0.000) 1.668 43.555 ( -11.388 -0.000 -0.000) 11.388 43.780 ( 7.499 0.000 0.000) 7.499 43.912 ( 4.180 0.000 0.000) 4.180 44.148 ( 0.784 0.000 0.000) 0.784 ======================= Grid point 72 (13/24) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 2.531 2.531 -2.531) 4.383 1.174 ( 0.320 0.320 -0.320) 0.554 1.210 ( 2.988 2.988 -2.988) 5.176 1.247 ( -0.337 -0.337 0.337) 0.583 1.324 ( -0.072 -0.072 0.072) 0.126 1.345 ( 0.215 0.215 -0.215) 0.372 1.477 ( 1.287 1.287 -1.287) 2.230 1.548 ( -1.543 -1.543 1.543) 2.673 1.643 ( -2.043 -2.043 2.043) 3.539 1.681 ( -0.626 -0.626 0.626) 1.085 1.717 ( -0.103 -0.103 0.103) 0.178 1.734 ( 0.749 0.749 -0.749) 1.297 1.884 ( 1.538 1.538 -1.538) 2.664 1.893 ( 0.108 0.108 -0.108) 0.187 2.218 ( 1.250 1.251 -1.251) 2.166 2.220 ( 1.092 1.092 -1.092) 1.891 2.362 ( 0.076 0.076 -0.076) 0.132 2.386 ( 0.000 0.000 -0.000) 0.000 2.722 ( 3.533 3.533 -3.533) 6.119 2.731 ( 2.095 2.095 -2.095) 3.629 2.876 ( 1.083 1.083 -1.083) 1.876 2.878 ( -2.273 -2.273 2.273) 3.937 2.980 ( -0.833 -0.833 0.833) 1.442 3.097 ( -4.776 -4.776 4.776) 8.272 3.322 ( 1.697 1.697 -1.697) 2.939 3.328 ( 1.321 1.321 -1.321) 2.288 3.404 ( -1.952 -1.952 1.952) 3.381 3.419 ( -3.300 -3.300 3.300) 5.715 3.577 ( 0.504 0.504 -0.504) 0.872 3.578 ( 0.346 0.346 -0.346) 0.599 3.819 ( 1.117 1.117 -1.117) 1.934 3.861 ( -0.885 -0.885 0.885) 1.533 4.036 ( 1.177 1.177 -1.177) 2.038 4.045 ( 2.891 2.891 -2.891) 5.008 4.083 ( -0.993 -0.993 0.993) 1.721 4.167 ( -2.650 -2.650 2.650) 4.589 4.309 ( -0.286 -0.286 0.286) 0.495 4.332 ( -0.771 -0.771 0.771) 1.335 4.392 ( 0.023 0.023 -0.023) 0.040 4.426 ( -2.050 -2.050 2.050) 3.551 4.657 ( 1.745 1.745 -1.745) 3.023 4.721 ( -1.485 -1.485 1.485) 2.573 4.761 ( 1.299 1.299 -1.299) 2.250 4.802 ( -1.002 -1.002 1.002) 1.735 4.827 ( 2.137 2.137 -2.137) 3.701 4.917 ( -1.855 -1.855 1.855) 3.213 5.262 ( 5.051 5.051 -5.051) 8.749 5.342 ( 3.069 3.069 -3.069) 5.316 5.377 ( 1.075 1.075 -1.075) 1.861 5.426 ( 0.247 0.247 -0.247) 0.427 5.522 ( 2.128 2.128 -2.128) 3.686 5.592 ( -1.576 -1.576 1.576) 2.730 5.716 ( -1.506 -1.506 1.506) 2.608 5.847 ( -6.011 -6.011 6.011) 10.411 6.178 ( 1.135 1.135 -1.135) 1.965 6.217 ( 0.495 0.495 -0.495) 0.858 6.347 ( 0.286 0.286 -0.286) 0.495 6.351 ( 0.378 0.378 -0.378) 0.655 6.613 ( -0.674 -0.674 0.674) 1.168 6.630 ( -0.949 -0.949 0.949) 1.644 19.776 ( -0.092 -0.092 0.092) 0.159 19.796 ( -0.887 -0.887 0.887) 1.536 19.886 ( 0.041 0.041 -0.041) 0.070 19.894 ( -0.343 -0.343 0.343) 0.595 19.934 ( 0.190 0.190 -0.190) 0.330 19.943 ( -0.197 -0.197 0.197) 0.341 19.981 ( 0.585 0.585 -0.585) 1.014 20.006 ( -0.181 -0.181 0.181) 0.314 20.043 ( -0.519 -0.519 0.519) 0.899 20.044 ( -0.237 -0.237 0.237) 0.410 20.230 ( 1.692 1.692 -1.692) 2.931 20.268 ( -0.273 -0.273 0.273) 0.473 24.966 ( -0.005 -0.005 0.005) 0.008 24.967 ( -0.027 -0.027 0.027) 0.046 25.002 ( 0.080 0.080 -0.080) 0.139 25.009 ( -0.207 -0.207 0.207) 0.358 25.058 ( 0.161 0.161 -0.161) 0.279 25.061 ( -0.026 -0.026 0.026) 0.045 31.423 ( 0.214 0.214 -0.214) 0.371 31.435 ( -0.386 -0.386 0.386) 0.668 31.460 ( -0.065 -0.065 0.065) 0.112 31.461 ( -0.224 -0.224 0.224) 0.388 31.482 ( 0.222 0.222 -0.222) 0.385 31.490 ( -0.169 -0.169 0.169) 0.293 41.393 ( 0.984 0.984 -0.984) 1.705 41.434 ( -1.228 -1.228 1.228) 2.127 41.638 ( 3.086 3.086 -3.086) 5.345 41.734 ( -0.155 -0.155 0.155) 0.269 41.744 ( -0.975 -0.975 0.975) 1.689 41.777 ( -3.532 -3.532 3.532) 6.118 43.157 ( 4.134 4.134 -4.134) 7.160 43.216 ( 9.116 9.116 -9.116) 15.789 43.252 ( 0.861 0.861 -0.861) 1.491 43.588 ( -9.734 -9.734 9.734) 16.859 43.919 ( -0.101 -0.101 0.101) 0.175 43.967 ( -1.903 -1.903 1.903) 3.296 ======================= Grid point 77 (14/24) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 11.167 -10.201 -0.000) 15.125 0.755 ( 11.700 -12.601 -0.000) 17.195 1.118 ( 2.510 0.941 0.000) 2.681 1.264 ( 2.882 -2.335 -0.000) 3.709 1.319 ( 4.260 -0.498 0.000) 4.289 1.419 ( -7.830 1.129 -0.000) 7.911 1.433 ( -6.230 1.340 -0.000) 6.372 1.514 ( 0.112 0.371 0.000) 0.387 1.547 ( 5.699 0.138 0.000) 5.700 1.617 ( 3.046 -4.242 -0.000) 5.222 1.748 ( -2.957 -1.191 -0.000) 3.188 1.794 ( 1.160 2.282 0.000) 2.560 1.856 ( 0.436 4.549 0.000) 4.570 1.897 ( -0.546 -2.658 -0.000) 2.713 1.942 ( -3.686 0.626 -0.000) 3.739 2.146 ( 0.886 -6.068 -0.000) 6.133 2.269 ( 3.980 2.516 0.000) 4.709 2.487 ( 7.690 -1.967 0.000) 7.938 2.622 ( 2.809 -0.464 0.000) 2.847 2.678 ( -6.164 1.513 -0.000) 6.347 2.871 ( -3.314 -0.235 -0.000) 3.323 2.966 ( 2.237 0.871 0.000) 2.400 3.104 ( -0.300 2.229 0.000) 2.249 3.161 ( -3.151 -1.191 -0.000) 3.369 3.376 ( 2.127 4.026 0.000) 4.553 3.429 ( 1.537 1.415 0.000) 2.089 3.480 ( -1.926 -0.813 -0.000) 2.090 3.551 ( -2.353 1.302 0.000) 2.689 3.587 ( -1.250 -1.305 -0.000) 1.807 3.645 ( -2.350 1.489 0.000) 2.782 3.700 ( 0.107 0.183 0.000) 0.212 3.791 ( -0.691 0.568 0.000) 0.894 3.884 ( -1.921 -3.224 -0.000) 3.753 4.129 ( -2.943 0.969 -0.000) 3.099 4.191 ( 0.339 0.257 0.000) 0.426 4.264 ( -0.238 2.505 0.000) 2.516 4.372 ( -1.208 2.979 0.000) 3.215 4.463 ( -2.894 1.044 -0.000) 3.076 4.481 ( -1.082 0.035 -0.000) 1.083 4.550 ( -0.109 -0.663 -0.000) 0.672 4.581 ( -0.410 4.126 0.000) 4.146 4.645 ( -0.732 0.804 0.000) 1.088 4.694 ( 0.796 -2.267 -0.000) 2.403 4.718 ( -0.218 -3.624 -0.000) 3.630 4.871 ( 1.062 -0.847 -0.000) 1.358 4.891 ( 4.194 -0.273 0.000) 4.203 4.963 ( 2.536 -7.592 -0.000) 8.004 4.991 ( 2.655 -1.709 -0.000) 3.157 5.334 ( -9.145 0.184 -0.000) 9.146 5.407 ( -1.276 0.451 -0.000) 1.353 5.631 ( 3.485 1.658 0.000) 3.859 5.678 ( 3.839 1.292 0.000) 4.051 5.726 ( 4.711 -2.323 0.000) 5.253 6.013 ( -3.220 0.540 -0.000) 3.266 6.092 ( -0.436 3.120 0.000) 3.150 6.193 ( 0.599 -2.867 -0.000) 2.929 6.351 ( -0.334 2.192 0.000) 2.218 6.362 ( -1.516 0.601 -0.000) 1.631 6.480 ( 2.370 -5.476 -0.000) 5.967 7.001 ( -9.495 5.619 0.000) 11.033 19.827 ( -0.052 2.316 0.000) 2.316 19.860 ( -0.383 -0.235 -0.000) 0.449 19.885 ( -0.183 -0.163 -0.000) 0.245 19.926 ( -0.082 0.714 0.000) 0.719 19.935 ( -0.312 0.502 0.000) 0.591 19.949 ( 0.282 0.109 0.000) 0.303 19.985 ( 0.180 -0.359 -0.000) 0.402 20.017 ( -0.709 0.530 0.000) 0.885 20.048 ( -0.209 -0.539 -0.000) 0.578 20.070 ( -0.478 -1.489 -0.000) 1.564 20.118 ( 0.552 0.640 0.000) 0.845 20.200 ( 2.196 -1.598 -0.000) 2.716 24.970 ( -0.250 0.027 -0.000) 0.251 24.972 ( -0.221 0.087 -0.000) 0.237 25.002 ( 0.248 0.166 0.000) 0.298 25.023 ( -0.040 0.111 0.000) 0.118 25.049 ( -0.147 -0.028 -0.000) 0.150 25.054 ( 0.182 -0.251 -0.000) 0.311 31.433 ( -0.429 0.327 0.000) 0.540 31.443 ( -0.161 -0.109 -0.000) 0.194 31.465 ( 0.704 -0.005 0.000) 0.704 31.478 ( -0.609 0.011 -0.000) 0.609 31.489 ( 0.116 0.664 0.000) 0.674 31.494 ( 0.250 0.034 0.000) 0.252 41.408 ( -2.785 0.026 -0.000) 2.785 41.457 ( -0.883 -0.748 -0.000) 1.157 41.524 ( 0.270 1.664 0.000) 1.686 41.695 ( 4.001 -2.298 -0.000) 4.613 41.872 ( -3.028 2.212 0.000) 3.750 42.050 ( -0.169 4.395 0.000) 4.399 42.629 ( -1.989 -3.023 -0.000) 3.619 42.807 ( 0.935 -10.144 -0.000) 10.187 43.374 ( -13.499 0.622 -0.000) 13.513 43.880 ( 8.434 1.205 0.000) 8.520 43.984 ( 4.039 -0.918 0.000) 4.142 44.113 ( 1.508 6.446 0.000) 6.620 ======================= Grid point 78 (15/24) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 11.661 0.000 8.081) 14.187 0.785 ( 10.960 0.000 12.827) 16.872 1.129 ( 1.691 0.000 -0.244) 1.709 1.245 ( 4.058 0.000 -0.458) 4.084 1.336 ( 3.671 0.000 3.390) 4.997 1.410 ( -8.708 -0.000 -2.853) 9.164 1.450 ( -6.407 -0.000 2.440) 6.856 1.544 ( 15.662 0.000 2.917) 15.932 1.562 ( -2.954 -0.000 -0.788) 3.057 1.599 ( -1.156 -0.000 3.496) 3.683 1.718 ( -4.446 -0.000 -2.140) 4.935 1.786 ( 2.212 0.000 -4.062) 4.625 1.866 ( 0.357 0.000 -0.768) 0.847 1.904 ( -0.367 -0.000 0.936) 1.006 1.944 ( -4.437 -0.000 0.168) 4.440 2.132 ( 0.941 0.000 4.010) 4.119 2.294 ( 4.550 0.000 1.025) 4.664 2.465 ( 7.001 0.000 -0.618) 7.029 2.621 ( 1.234 0.000 0.004) 1.234 2.677 ( -3.951 -0.000 -1.115) 4.105 2.865 ( -4.420 -0.000 -0.642) 4.466 2.985 ( 3.723 0.000 1.586) 4.047 3.107 ( -2.111 -0.000 -2.993) 3.662 3.141 ( -2.095 -0.000 -0.290) 2.115 3.377 ( 2.583 0.000 -2.368) 3.504 3.415 ( -0.108 -0.000 -3.097) 3.098 3.497 ( -0.477 -0.000 2.272) 2.321 3.571 ( -0.936 -0.000 -0.937) 1.324 3.599 ( -2.074 -0.000 3.460) 4.034 3.635 ( -1.969 -0.000 -2.748) 3.381 3.680 ( -2.153 -0.000 -2.631) 3.399 3.769 ( -0.883 -0.000 -0.693) 1.122 3.905 ( -0.416 -0.000 3.701) 3.724 4.116 ( -3.124 -0.000 -2.431) 3.958 4.184 ( 0.030 0.000 -0.435) 0.436 4.269 ( -0.267 -0.000 -1.866) 1.885 4.396 ( -0.687 -0.000 -0.875) 1.112 4.468 ( -3.528 -0.000 -3.956) 5.301 4.473 ( -0.597 -0.000 1.098) 1.249 4.513 ( -1.245 -0.000 -0.335) 1.289 4.621 ( 0.245 0.000 -1.998) 2.013 4.662 ( -1.405 -0.000 -0.565) 1.514 4.705 ( 1.784 0.000 5.296) 5.588 4.758 ( 1.239 0.000 4.095) 4.278 4.824 ( 0.132 0.000 1.228) 1.235 4.884 ( 1.331 0.000 -0.220) 1.349 4.916 ( 4.731 0.000 3.072) 5.641 4.992 ( 1.755 0.000 -0.041) 1.755 5.360 ( -8.830 -0.000 2.312) 9.128 5.419 ( -0.145 -0.000 1.071) 1.081 5.621 ( 2.600 0.000 -4.707) 5.377 5.644 ( 3.362 0.000 -0.457) 3.393 5.758 ( 5.379 0.000 3.336) 6.330 6.020 ( -2.726 -0.000 0.095) 2.727 6.117 ( -0.695 -0.000 -2.606) 2.697 6.161 ( 0.777 0.000 1.549) 1.733 6.347 ( -1.154 -0.000 -1.962) 2.276 6.379 ( -0.109 -0.000 -0.403) 0.418 6.459 ( 1.290 0.000 4.118) 4.315 7.008 ( -9.159 -0.000 -4.815) 10.348 19.826 ( -0.065 -0.000 -2.273) 2.274 19.862 ( -0.435 -0.000 0.195) 0.477 19.886 ( -0.044 -0.000 0.323) 0.326 19.917 ( -0.108 -0.000 -1.208) 1.213 19.942 ( -0.103 -0.000 -0.055) 0.117 19.948 ( -0.126 -0.000 -0.276) 0.303 19.982 ( 0.087 0.000 0.150) 0.173 20.032 ( 0.098 0.000 -0.033) 0.103 20.041 ( -0.903 -0.000 0.497) 1.031 20.069 ( -0.345 -0.000 1.574) 1.611 20.116 ( 0.536 0.000 -0.777) 0.944 20.199 ( 2.211 0.000 1.455) 2.647 24.970 ( -0.251 -0.000 -0.025) 0.253 24.972 ( -0.219 -0.000 -0.091) 0.238 25.002 ( 0.246 0.000 -0.180) 0.305 25.024 ( -0.038 -0.000 -0.069) 0.078 25.047 ( -0.094 -0.000 -0.036) 0.100 25.055 ( 0.129 0.000 0.291) 0.318 31.433 ( -0.419 -0.000 -0.308) 0.520 31.444 ( -0.192 -0.000 0.287) 0.345 31.461 ( 0.580 0.000 -0.420) 0.716 31.477 ( -0.443 -0.000 -0.100) 0.454 31.492 ( 0.102 0.000 -0.270) 0.289 31.494 ( 0.242 0.000 -0.114) 0.268 41.389 ( -2.123 -0.000 -1.309) 2.494 41.482 ( -1.946 -0.000 2.723) 3.347 41.535 ( 0.217 0.000 -1.092) 1.114 41.673 ( 4.394 0.000 0.364) 4.409 41.869 ( -3.155 -0.000 -2.516) 4.035 42.064 ( 0.095 0.000 -3.157) 3.158 42.633 ( -2.133 -0.000 3.435) 4.043 42.794 ( 0.816 0.000 8.892) 8.930 43.383 ( -13.356 -0.000 0.452) 13.363 43.890 ( 7.828 0.000 -0.409) 7.838 43.950 ( 4.665 0.000 -2.993) 5.543 44.133 ( 1.532 0.000 -3.831) 4.126 ======================= Grid point 85 (16/24) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 8.096 -6.970 -0.000) 10.683 1.029 ( 3.001 -3.805 -0.000) 4.846 1.129 ( -1.527 -3.058 -0.000) 3.418 1.254 ( -5.081 -2.146 -0.000) 5.516 1.306 ( -6.953 1.021 -0.000) 7.028 1.347 ( -1.962 -0.095 -0.000) 1.965 1.397 ( 2.664 -2.281 -0.000) 3.507 1.428 ( -3.642 -2.146 -0.000) 4.227 1.559 ( 1.787 0.089 0.000) 1.789 1.718 ( -3.411 2.054 0.000) 3.982 1.734 ( 0.269 3.896 0.000) 3.905 1.779 ( -0.064 -1.331 -0.000) 1.332 1.845 ( -0.969 -2.730 -0.000) 2.897 1.909 ( -0.539 0.098 -0.000) 0.547 2.034 ( 10.852 -4.801 0.000) 11.867 2.227 ( -0.057 2.274 0.000) 2.275 2.252 ( 0.370 -3.235 -0.000) 3.256 2.486 ( -4.823 2.837 0.000) 5.596 2.618 ( -1.892 0.444 -0.000) 1.943 2.673 ( 1.940 -3.189 -0.000) 3.732 2.825 ( -5.108 -1.089 -0.000) 5.223 2.991 ( 5.439 2.867 0.000) 6.149 3.124 ( 3.999 1.385 0.000) 4.232 3.142 ( 1.381 0.742 0.000) 1.567 3.314 ( -2.015 4.259 0.000) 4.711 3.422 ( -1.453 0.865 0.000) 1.692 3.447 ( 1.139 0.304 0.000) 1.179 3.529 ( -1.328 -0.006 -0.000) 1.328 3.587 ( -0.473 -1.039 -0.000) 1.142 3.626 ( -0.036 -0.631 -0.000) 0.632 3.689 ( -1.223 -0.022 -0.000) 1.224 3.812 ( 1.721 0.768 0.000) 1.885 3.892 ( 0.308 -1.568 -0.000) 1.598 4.052 ( -3.163 3.076 0.000) 4.412 4.192 ( 0.588 0.352 0.000) 0.685 4.240 ( -1.483 -1.344 -0.000) 2.002 4.321 ( -1.467 0.954 0.000) 1.750 4.405 ( -0.994 1.188 0.000) 1.549 4.486 ( -2.140 -1.923 -0.000) 2.877 4.526 ( -1.564 1.046 0.000) 1.881 4.566 ( 1.607 -0.336 0.000) 1.642 4.641 ( -0.285 -0.481 -0.000) 0.560 4.745 ( 0.757 -2.476 -0.000) 2.589 4.780 ( 2.224 -2.774 -0.000) 3.556 4.882 ( -0.056 0.231 0.000) 0.238 4.889 ( -2.476 -0.011 -0.000) 2.476 5.040 ( 4.904 0.993 0.000) 5.003 5.116 ( 2.431 0.289 0.000) 2.448 5.226 ( -9.089 -7.832 -0.000) 11.998 5.373 ( 0.236 2.426 0.000) 2.437 5.643 ( 1.843 2.715 0.000) 3.281 5.693 ( 2.449 2.669 0.000) 3.622 5.828 ( 5.583 -1.017 0.000) 5.675 5.972 ( -1.567 -0.234 -0.000) 1.584 6.051 ( -0.282 1.694 0.000) 1.718 6.218 ( -1.676 -1.558 -0.000) 2.288 6.323 ( -0.395 1.074 0.000) 1.145 6.349 ( -0.083 -0.756 -0.000) 0.760 6.611 ( 3.442 -6.966 -0.000) 7.771 6.778 ( -8.765 6.586 0.000) 10.964 19.802 ( 1.260 2.237 0.000) 2.567 19.864 ( 0.576 0.232 0.000) 0.620 19.888 ( 0.259 -0.205 -0.000) 0.330 19.913 ( -0.380 0.660 0.000) 0.761 19.922 ( 0.013 0.503 0.000) 0.503 19.959 ( 0.438 -0.379 -0.000) 0.579 19.976 ( -0.611 0.665 0.000) 0.903 20.015 ( -0.352 -1.134 -0.000) 1.188 20.045 ( -0.513 0.018 -0.000) 0.513 20.086 ( 0.451 -0.385 -0.000) 0.593 20.115 ( -0.778 -0.528 -0.000) 0.940 20.239 ( 0.515 -0.961 -0.000) 1.090 24.967 ( -0.122 -0.030 -0.000) 0.126 24.969 ( -0.136 0.023 -0.000) 0.138 25.002 ( 0.262 0.252 0.000) 0.364 25.022 ( 0.044 0.066 0.000) 0.079 25.047 ( -0.292 -0.175 -0.000) 0.340 25.059 ( 0.146 -0.082 -0.000) 0.167 31.425 ( -0.182 0.137 0.000) 0.227 31.443 ( 0.130 0.057 0.000) 0.142 31.468 ( -0.401 0.190 -0.000) 0.444 31.475 ( 0.510 0.103 0.000) 0.521 31.483 ( 0.245 0.392 0.000) 0.463 31.497 ( 0.167 0.093 0.000) 0.191 41.376 ( -1.860 -0.062 -0.000) 1.861 41.472 ( 1.022 -0.871 -0.000) 1.343 41.508 ( -1.290 -0.595 -0.000) 1.420 41.761 ( 3.415 0.322 0.000) 3.430 41.805 ( -0.826 3.767 0.000) 3.856 42.003 ( -0.266 0.809 0.000) 0.852 42.639 ( -1.767 -2.261 -0.000) 2.869 42.982 ( -1.458 -13.679 -0.000) 13.757 43.181 ( -13.190 -0.590 -0.000) 13.203 43.968 ( 6.459 2.328 0.000) 6.865 44.028 ( 4.018 5.488 0.000) 6.801 44.044 ( 3.007 3.739 0.000) 4.798 ======================= Grid point 86 (17/24) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 8.687 -7.353 4.477) 12.231 0.971 ( 8.829 -6.033 6.612) 12.572 1.123 ( -2.389 -0.523 -0.364) 2.473 1.245 ( -5.452 2.517 -1.048) 6.096 1.311 ( -2.244 -0.775 -0.708) 2.477 1.335 ( -2.891 -1.876 -0.040) 3.447 1.404 ( -3.868 1.357 4.091) 5.791 1.463 ( -2.469 0.795 3.251) 4.159 1.571 ( -1.052 -3.212 4.071) 5.291 1.652 ( -4.025 -4.182 -2.673) 6.390 1.773 ( 0.591 0.644 -0.458) 0.987 1.819 ( -1.203 1.810 -1.148) 2.458 1.834 ( 0.029 3.049 0.933) 3.189 1.898 ( -2.184 -0.916 -0.605) 2.445 1.983 ( 13.914 -3.695 1.794) 14.508 2.168 ( -0.185 -3.682 2.264) 4.327 2.322 ( 2.446 3.734 1.161) 4.612 2.478 ( -5.288 -0.109 -3.885) 6.562 2.611 ( 0.662 -0.518 -1.472) 1.695 2.673 ( 0.477 1.195 2.453) 2.770 2.798 ( -4.778 -1.475 -1.031) 5.105 3.030 ( 4.556 2.563 0.819) 5.291 3.119 ( 4.809 0.049 -1.943) 5.187 3.148 ( 1.382 -0.464 -0.530) 1.551 3.364 ( -0.506 4.330 -2.174) 4.872 3.391 ( -3.048 0.863 -3.628) 4.816 3.489 ( 1.310 0.877 1.771) 2.371 3.541 ( -1.501 0.811 0.270) 1.727 3.563 ( -0.735 0.148 -0.285) 0.802 3.608 ( -1.256 0.877 -1.336) 2.033 3.683 ( -1.878 -4.545 2.104) 5.349 3.804 ( 0.991 -2.398 -0.469) 2.637 3.904 ( 0.812 0.106 3.873) 3.959 4.071 ( -3.329 0.119 -1.877) 3.824 4.183 ( 0.076 0.562 -1.253) 1.375 4.237 ( -1.241 2.533 -1.737) 3.312 4.350 ( -2.949 1.620 0.188) 3.370 4.409 ( -1.264 1.410 -0.949) 2.118 4.452 ( -2.761 1.538 -1.856) 3.665 4.513 ( 0.565 -2.394 -0.749) 2.572 4.594 ( -0.361 2.840 -0.561) 2.917 4.670 ( 0.096 -0.274 1.960) 1.981 4.697 ( 0.268 -0.403 1.630) 1.700 4.780 ( 2.658 -1.557 2.854) 4.200 4.873 ( 0.223 -0.744 -0.160) 0.793 4.914 ( -2.243 -1.964 4.503) 5.401 4.972 ( -0.534 -7.632 -0.447) 7.664 5.098 ( 9.486 -1.570 -0.914) 9.659 5.218 ( -9.762 1.066 3.302) 10.360 5.424 ( 1.732 2.251 0.327) 2.859 5.639 ( 0.949 1.164 -4.480) 4.725 5.692 ( 4.450 1.321 -2.269) 5.167 5.832 ( 5.169 -0.049 1.918) 5.514 5.979 ( -2.019 0.890 0.378) 2.239 6.087 ( -1.750 0.361 1.084) 2.090 6.191 ( -0.211 -2.289 0.216) 2.308 6.325 ( -0.738 0.384 -0.843) 1.184 6.361 ( -0.397 1.553 0.209) 1.616 6.525 ( 2.475 -4.992 1.960) 5.907 6.838 ( -9.583 4.568 -3.178) 11.082 19.825 ( 1.304 1.343 -1.425) 2.353 19.858 ( 0.640 0.671 -0.533) 1.070 19.887 ( 0.353 -0.028 0.183) 0.399 19.915 ( -0.333 -0.013 -0.620) 0.704 19.934 ( 0.004 0.783 -0.048) 0.784 19.951 ( 0.003 -0.524 -0.229) 0.572 19.979 ( 0.136 0.666 -0.673) 0.957 20.006 ( -1.449 0.604 0.333) 1.604 20.050 ( 0.355 -0.464 0.121) 0.597 20.075 ( -0.187 -1.083 1.186) 1.617 20.117 ( -0.665 -0.284 0.127) 0.734 20.231 ( 0.870 -1.148 1.054) 1.784 24.967 ( -0.154 -0.007 0.007) 0.154 24.969 ( -0.190 0.033 -0.035) 0.196 25.005 ( 0.308 0.141 -0.159) 0.375 25.022 ( 0.029 0.175 -0.130) 0.220 25.046 ( -0.341 -0.211 0.149) 0.427 25.059 ( 0.202 -0.075 0.112) 0.243 31.426 ( -0.212 0.260 -0.249) 0.417 31.444 ( 0.007 -0.154 0.286) 0.325 31.466 ( -0.258 -0.018 -0.393) 0.471 31.475 ( 0.487 0.063 -0.059) 0.494 31.489 ( 0.175 0.592 -0.286) 0.680 31.497 ( 0.222 0.058 -0.101) 0.251 41.368 ( -1.211 -0.155 -0.786) 1.452 41.467 ( -0.722 -0.960 2.059) 2.384 41.518 ( -1.126 0.829 -0.130) 1.404 41.751 ( 4.322 -1.015 -0.516) 4.470 41.831 ( -0.338 1.534 -1.998) 2.542 42.011 ( -1.280 4.516 -3.061) 5.603 42.656 ( -3.531 -6.652 7.131) 10.372 42.845 ( 0.423 -6.510 4.895) 8.156 43.186 ( -14.673 -0.380 1.468) 14.751 43.982 ( 7.695 1.814 -2.033) 8.163 44.021 ( 4.960 1.039 -3.038) 5.908 44.119 ( 2.110 4.828 -2.880) 6.004 ======================= Grid point 87 (18/24) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 9.510 0.000 8.363) 12.664 1.048 ( 0.923 0.000 6.498) 6.563 1.112 ( -0.382 -0.000 1.393) 1.444 1.237 ( -1.895 -0.000 -1.584) 2.469 1.293 ( -5.047 -0.000 -0.088) 5.047 1.343 ( -3.290 -0.000 1.867) 3.783 1.456 ( -5.980 -0.000 0.378) 5.992 1.521 ( 3.323 0.000 4.284) 5.422 1.554 ( -6.899 -0.000 -5.267) 8.680 1.605 ( 2.295 0.000 3.301) 4.020 1.730 ( 2.179 0.000 -3.864) 4.436 1.823 ( -1.300 -0.000 -1.046) 1.669 1.879 ( -4.901 -0.000 1.459) 5.113 1.897 ( 0.668 0.000 0.891) 1.114 2.000 ( 12.576 0.000 5.174) 13.598 2.182 ( 0.526 0.000 1.017) 1.145 2.376 ( 3.044 0.000 2.474) 3.923 2.406 ( -7.193 -0.000 -4.175) 8.317 2.593 ( 0.310 0.000 0.216) 0.378 2.728 ( 1.669 0.000 1.951) 2.568 2.779 ( -5.410 -0.000 1.340) 5.574 3.038 ( 2.362 0.000 -6.111) 6.552 3.092 ( 4.502 0.000 2.241) 5.029 3.136 ( 2.874 0.000 -1.024) 3.051 3.326 ( -3.082 -0.000 -4.669) 5.595 3.400 ( 1.060 0.000 0.694) 1.267 3.485 ( -1.652 -0.000 -2.523) 3.016 3.524 ( -0.976 -0.000 -0.535) 1.113 3.603 ( -0.681 -0.000 -0.323) 0.754 3.633 ( -0.833 -0.000 0.029) 0.834 3.648 ( 0.676 0.000 3.900) 3.959 3.783 ( 1.427 0.000 1.105) 1.805 3.932 ( 1.352 0.000 -1.506) 2.024 4.032 ( -3.255 -0.000 -1.604) 3.629 4.193 ( 0.410 0.000 0.624) 0.747 4.238 ( -1.346 -0.000 0.182) 1.358 4.342 ( -3.680 -0.000 -1.372) 3.927 4.403 ( 1.681 0.000 -3.226) 3.637 4.482 ( -2.852 -0.000 3.119) 4.226 4.503 ( -1.578 -0.000 2.147) 2.664 4.595 ( 0.312 0.000 -2.148) 2.171 4.646 ( -0.076 -0.000 -0.501) 0.506 4.771 ( -0.568 -0.000 0.980) 1.133 4.807 ( 0.362 0.000 1.641) 1.680 4.858 ( 0.431 0.000 0.899) 0.997 4.885 ( -0.340 -0.000 0.150) 0.372 5.001 ( 0.564 0.000 6.765) 6.789 5.058 ( 7.487 0.000 -2.198) 7.803 5.286 ( -9.638 -0.000 5.257) 10.979 5.396 ( 0.230 0.000 -4.829) 4.835 5.613 ( 2.961 0.000 -1.027) 3.134 5.680 ( 3.131 0.000 -1.275) 3.381 5.851 ( 3.731 0.000 -0.101) 3.732 5.991 ( -1.287 -0.000 -0.943) 1.596 6.058 ( -1.137 -0.000 -2.587) 2.825 6.197 ( -0.313 -0.000 2.770) 2.787 6.317 ( -0.135 -0.000 -0.740) 0.752 6.368 ( -0.906 -0.000 -0.378) 0.982 6.567 ( 3.467 0.000 7.237) 8.025 6.807 ( -8.230 -0.000 -5.780) 10.057 19.802 ( 1.256 0.000 -2.196) 2.530 19.863 ( 0.591 0.000 -0.297) 0.662 19.895 ( 0.366 0.000 0.146) 0.394 19.901 ( -0.150 -0.000 -0.338) 0.370 19.928 ( -0.300 -0.000 -0.818) 0.871 19.955 ( 0.189 0.000 0.675) 0.701 19.976 ( -0.298 -0.000 -0.515) 0.595 20.028 ( -1.338 -0.000 0.292) 1.370 20.037 ( 0.279 0.000 0.293) 0.404 20.087 ( 0.472 0.000 0.299) 0.559 20.113 ( -0.811 -0.000 0.733) 1.094 20.238 ( 0.622 0.000 1.006) 1.182 24.967 ( -0.123 -0.000 0.030) 0.127 24.969 ( -0.133 -0.000 -0.023) 0.135 25.002 ( 0.271 0.000 -0.239) 0.361 25.022 ( 0.019 0.000 -0.099) 0.100 25.046 ( -0.232 -0.000 0.214) 0.315 25.060 ( 0.099 0.000 0.062) 0.117 31.425 ( -0.195 -0.000 -0.139) 0.240 31.445 ( 0.019 0.000 -0.135) 0.136 31.462 ( 0.256 0.000 -0.048) 0.260 31.475 ( 0.124 0.000 -0.030) 0.127 31.487 ( 0.073 0.000 -0.552) 0.557 31.496 ( 0.195 0.000 -0.066) 0.206 41.364 ( -0.851 -0.000 0.570) 1.024 41.488 ( -0.324 -0.000 0.295) 0.438 41.515 ( -1.891 -0.000 0.243) 1.907 41.739 ( 4.621 0.000 0.198) 4.625 41.802 ( -0.504 -0.000 -3.174) 3.214 42.020 ( -1.032 -0.000 -1.746) 2.028 42.642 ( -2.004 -0.000 2.113) 2.912 42.957 ( -0.956 -0.000 13.462) 13.496 43.203 ( -13.736 -0.000 1.169) 13.786 43.961 ( 6.325 0.000 -3.299) 7.134 43.986 ( 6.286 0.000 -2.945) 6.941 44.090 ( 1.332 0.000 -5.279) 5.445 ======================= Grid point 92 (19/24) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 0.046 -0.567 1.406) 1.517 1.031 ( -0.936 0.922 1.761) 2.197 1.102 ( -3.291 -2.642 -1.124) 4.367 1.237 ( 2.830 -2.520 2.921) 4.785 1.258 ( -4.703 2.183 3.737) 6.391 1.325 ( -2.127 -2.096 -0.141) 2.990 1.376 ( -0.857 -4.216 0.785) 4.374 1.456 ( -2.629 -6.502 1.360) 7.145 1.583 ( -3.217 -0.065 2.947) 4.363 1.657 ( -3.837 -1.208 3.617) 5.410 1.744 ( 0.175 -3.165 0.515) 3.211 1.787 ( 0.178 2.337 -0.228) 2.355 1.833 ( 0.922 -1.299 -0.732) 1.753 1.881 ( -0.604 0.172 -2.227) 2.314 2.143 ( 1.318 2.382 2.835) 3.930 2.204 ( -1.149 1.149 -1.041) 1.930 2.312 ( 4.487 -2.413 1.632) 5.350 2.400 ( -3.276 1.101 -2.579) 4.312 2.615 ( 0.473 1.481 0.876) 1.785 2.675 ( -0.108 -2.361 -2.202) 3.230 2.768 ( -3.316 -1.707 1.771) 4.129 3.053 ( 4.836 3.636 -2.515) 6.552 3.152 ( 3.471 3.083 -2.944) 5.497 3.198 ( 1.145 3.413 3.032) 4.707 3.286 ( 0.982 -0.339 -1.426) 1.764 3.361 ( -0.602 -0.364 -4.392) 4.448 3.500 ( 2.017 0.578 1.267) 2.451 3.523 ( -0.812 0.639 1.655) 1.950 3.560 ( 0.381 -0.707 -1.502) 1.703 3.595 ( -1.279 -0.867 -2.838) 3.231 3.709 ( -1.842 -1.020 5.093) 5.511 3.803 ( -3.864 -2.886 1.828) 5.158 3.960 ( 4.144 0.985 1.308) 4.456 4.012 ( -1.412 1.030 -0.180) 1.757 4.174 ( 0.598 0.770 -3.190) 3.336 4.207 ( -1.593 -1.998 -0.451) 2.595 4.317 ( -0.484 -0.872 1.360) 1.686 4.394 ( -0.776 -1.474 -1.402) 2.177 4.419 ( 0.972 1.590 -3.512) 3.975 4.530 ( -1.532 0.061 2.392) 2.841 4.573 ( 1.411 0.033 -2.387) 2.773 4.674 ( 0.307 -0.058 2.818) 2.835 4.716 ( -0.529 -1.125 -1.660) 2.074 4.826 ( 0.041 0.147 0.271) 0.311 4.854 ( -0.916 -0.759 -0.366) 1.244 4.936 ( 0.694 -2.184 8.110) 8.428 5.026 ( -6.598 1.083 1.005) 6.761 5.095 ( -5.199 -8.105 1.041) 9.685 5.216 ( 3.712 2.870 0.017) 4.692 5.418 ( 4.227 2.754 -0.045) 5.046 5.618 ( 0.513 2.063 -4.110) 4.627 5.714 ( 2.836 3.096 -1.872) 4.597 5.883 ( 3.011 2.644 -1.412) 4.248 5.961 ( -0.239 -1.021 -0.446) 1.140 6.073 ( -1.707 -2.110 3.959) 4.800 6.201 ( -1.388 -0.757 1.457) 2.150 6.317 ( -0.420 -0.106 0.240) 0.496 6.352 ( 0.996 0.219 -1.113) 1.510 6.610 ( -3.326 -0.023 0.761) 3.412 6.693 ( -0.240 -2.898 -2.083) 3.578 19.824 ( 2.116 2.146 -0.472) 3.050 19.860 ( 0.693 0.633 -1.723) 1.962 19.893 ( 0.399 0.327 -0.108) 0.527 19.910 ( -0.190 0.055 0.157) 0.252 19.929 ( 0.705 0.399 0.425) 0.914 19.953 ( -0.650 -0.050 -0.743) 0.989 19.972 ( 0.500 0.156 -0.014) 0.523 19.995 ( -0.868 -1.082 -0.907) 1.657 20.055 ( 0.333 0.427 0.836) 0.996 20.085 ( 0.200 0.107 -0.746) 0.780 20.111 ( -1.753 -1.663 1.825) 3.028 20.246 ( -0.557 -0.527 0.925) 1.202 24.966 ( -0.054 -0.054 0.015) 0.078 24.967 ( -0.074 -0.073 -0.009) 0.104 25.006 ( 0.271 0.278 -0.101) 0.402 25.021 ( 0.120 0.105 -0.227) 0.278 25.044 ( -0.315 -0.298 0.244) 0.498 25.061 ( 0.036 0.027 0.047) 0.065 31.422 ( 0.088 0.084 -0.213) 0.245 31.447 ( 0.058 -0.016 0.269) 0.276 31.461 ( -0.325 -0.191 -0.092) 0.388 31.480 ( 0.452 0.623 -0.173) 0.789 31.485 ( 0.469 0.229 -0.417) 0.668 31.498 ( 0.132 0.146 -0.099) 0.221 41.358 ( -0.373 -0.096 -0.166) 0.419 41.481 ( -0.114 -0.411 -0.106) 0.439 41.498 ( -1.469 -1.719 1.499) 2.713 41.786 ( 1.629 2.039 -1.365) 2.946 41.819 ( 2.520 2.999 0.100) 3.918 41.965 ( 0.760 0.041 -4.410) 4.475 42.682 ( -4.811 -5.013 9.968) 12.151 42.938 ( -6.569 -4.989 2.276) 8.557 43.042 ( -6.809 -8.173 1.458) 10.738 44.027 ( 3.646 4.381 -1.609) 5.923 44.045 ( 5.550 5.998 -4.510) 9.334 44.097 ( 3.543 2.447 -1.802) 4.668 ======================= Grid point 137 (20/24) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 11.932 0.000 0.000) 11.932 0.873 ( 12.348 0.000 0.000) 12.348 1.122 ( -2.763 -0.000 -0.000) 2.763 1.295 ( 0.657 0.000 0.000) 0.657 1.306 ( -6.861 -0.000 -0.000) 6.861 1.337 ( -2.943 -0.000 -0.000) 2.943 1.355 ( -3.373 -0.000 -0.000) 3.373 1.470 ( -7.459 -0.000 -0.000) 7.459 1.495 ( -0.770 -0.000 -0.000) 0.770 1.642 ( -6.133 -0.000 -0.000) 6.133 1.769 ( 1.244 0.000 0.000) 1.244 1.849 ( -2.509 -0.000 -0.000) 2.509 1.861 ( -1.335 -0.000 -0.000) 1.335 1.882 ( 5.018 0.000 0.000) 5.018 1.965 ( 11.218 0.000 0.000) 11.218 2.106 ( -0.244 -0.000 -0.000) 0.244 2.349 ( 3.715 0.000 0.000) 3.715 2.505 ( -4.780 -0.000 -0.000) 4.780 2.634 ( 0.575 0.000 0.000) 0.575 2.651 ( 1.534 0.000 0.000) 1.534 2.796 ( -6.364 -0.000 -0.000) 6.364 3.029 ( 6.055 0.000 0.000) 6.055 3.141 ( 1.997 0.000 0.000) 1.997 3.154 ( 4.206 0.000 0.000) 4.206 3.422 ( -0.542 -0.000 -0.000) 0.542 3.454 ( -1.456 -0.000 -0.000) 1.456 3.463 ( 1.277 0.000 0.000) 1.277 3.526 ( -2.555 -0.000 -0.000) 2.555 3.558 ( -1.215 -0.000 -0.000) 1.215 3.621 ( -1.865 -0.000 -0.000) 1.865 3.632 ( -6.550 -0.000 -0.000) 6.550 3.830 ( 6.350 0.000 0.000) 6.350 3.840 ( -2.795 -0.000 -0.000) 2.795 4.080 ( -3.677 -0.000 -0.000) 3.677 4.196 ( 0.096 0.000 0.000) 0.096 4.289 ( -0.229 -0.000 -0.000) 0.229 4.350 ( -4.311 -0.000 -0.000) 4.311 4.429 ( -5.533 -0.000 -0.000) 5.533 4.460 ( -0.144 -0.000 -0.000) 0.144 4.545 ( 0.367 0.000 0.000) 0.367 4.634 ( -0.107 -0.000 -0.000) 0.107 4.647 ( -0.159 -0.000 -0.000) 0.159 4.691 ( 2.781 0.000 0.000) 2.781 4.705 ( 0.830 0.000 0.000) 0.830 4.815 ( -0.865 -0.000 -0.000) 0.865 4.890 ( -1.197 -0.000 -0.000) 1.197 4.921 ( -1.194 -0.000 -0.000) 1.194 5.110 ( 11.876 0.000 0.000) 11.876 5.207 ( -9.869 -0.000 -0.000) 9.869 5.444 ( 4.619 0.000 0.000) 4.619 5.675 ( 1.833 0.000 0.000) 1.833 5.752 ( 4.383 0.000 0.000) 4.383 5.780 ( 5.468 0.000 0.000) 5.468 5.978 ( -2.543 -0.000 -0.000) 2.543 6.096 ( -3.047 -0.000 -0.000) 3.047 6.168 ( -0.290 -0.000 -0.000) 0.290 6.329 ( -2.089 -0.000 -0.000) 2.089 6.407 ( 0.255 0.000 0.000) 0.255 6.437 ( 2.339 0.000 0.000) 2.339 6.896 ( -11.075 -0.000 -0.000) 11.075 19.854 ( 0.544 0.000 0.000) 0.544 19.859 ( 1.526 0.000 0.000) 1.526 19.885 ( 0.237 0.000 0.000) 0.237 19.927 ( -0.331 -0.000 -0.000) 0.331 19.933 ( -0.178 -0.000 -0.000) 0.178 19.953 ( -0.336 -0.000 -0.000) 0.336 19.986 ( 0.609 0.000 0.000) 0.609 20.018 ( -1.229 -0.000 -0.000) 1.229 20.040 ( 0.067 0.000 0.000) 0.067 20.045 ( -0.400 -0.000 -0.000) 0.400 20.125 ( -0.605 -0.000 -0.000) 0.605 20.212 ( 1.244 0.000 0.000) 1.244 24.967 ( -0.193 -0.000 -0.000) 0.193 24.969 ( -0.242 -0.000 -0.000) 0.242 25.007 ( 0.346 0.000 0.000) 0.346 25.024 ( -0.003 -0.000 -0.000) 0.003 25.043 ( -0.429 -0.000 -0.000) 0.429 25.057 ( 0.326 0.000 0.000) 0.326 31.432 ( -0.211 -0.000 -0.000) 0.211 31.439 ( -0.088 -0.000 -0.000) 0.088 31.469 ( -0.711 -0.000 -0.000) 0.711 31.476 ( 0.899 0.000 0.000) 0.899 31.496 ( 0.138 0.000 0.000) 0.138 31.498 ( 0.253 0.000 0.000) 0.253 41.380 ( -1.162 -0.000 -0.000) 1.162 41.433 ( -0.949 -0.000 -0.000) 0.949 41.533 ( -1.612 -0.000 -0.000) 1.612 41.743 ( 5.475 0.000 0.000) 5.475 41.858 ( -0.855 -0.000 -0.000) 0.855 42.074 ( -2.388 -0.000 -0.000) 2.388 42.551 ( -3.416 -0.000 -0.000) 3.416 42.758 ( 1.387 0.000 0.000) 1.387 43.173 ( -15.046 -0.000 -0.000) 15.046 44.006 ( 7.655 0.000 0.000) 7.655 44.047 ( 5.497 0.000 0.000) 5.497 44.182 ( 1.495 0.000 0.000) 1.495 ======================= Grid point 144 (21/24) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 6.217 -5.633 -0.000) 8.389 1.052 ( 1.616 -2.067 -0.000) 2.624 1.069 ( 1.181 -2.242 -0.000) 2.534 1.207 ( -3.306 4.848 0.000) 5.868 1.240 ( -2.106 -0.138 -0.000) 2.110 1.286 ( -2.908 -2.548 -0.000) 3.867 1.352 ( -4.739 -0.273 -0.000) 4.747 1.391 ( -2.696 -0.658 -0.000) 2.775 1.513 ( -2.065 -6.239 -0.000) 6.572 1.632 ( -5.840 -4.013 -0.000) 7.086 1.657 ( -6.986 -0.794 -0.000) 7.031 1.831 ( 0.821 2.236 0.000) 2.382 1.855 ( 1.645 1.927 0.000) 2.533 1.899 ( 0.275 0.372 0.000) 0.463 2.114 ( -2.100 -2.747 -0.000) 3.458 2.181 ( 11.104 -2.376 0.000) 11.356 2.344 ( 1.357 5.198 0.000) 5.372 2.434 ( -3.852 -0.032 -0.000) 3.852 2.635 ( 0.912 1.924 0.000) 2.129 2.669 ( 1.071 -0.624 -0.000) 1.239 2.734 ( -4.413 -1.626 -0.000) 4.703 3.108 ( 6.385 1.943 0.000) 6.674 3.196 ( 5.262 0.525 0.000) 5.288 3.214 ( 5.176 1.519 0.000) 5.394 3.337 ( -4.061 4.903 0.000) 6.366 3.412 ( -1.730 0.946 0.000) 1.972 3.476 ( 1.357 0.618 0.000) 1.491 3.512 ( -0.966 -0.239 -0.000) 0.995 3.555 ( -1.039 -1.672 -0.000) 1.969 3.588 ( -2.934 -2.976 -0.000) 4.179 3.633 ( -1.493 -3.827 -0.000) 4.108 3.765 ( -7.445 -0.708 -0.000) 7.479 3.943 ( 8.237 -0.378 0.000) 8.246 4.041 ( -2.016 0.643 -0.000) 2.116 4.193 ( -1.539 0.200 -0.000) 1.552 4.231 ( -1.461 3.281 0.000) 3.592 4.299 ( -2.101 -0.036 -0.000) 2.101 4.373 ( -3.712 -2.295 -0.000) 4.364 4.468 ( 1.910 0.592 0.000) 1.999 4.540 ( -0.352 3.070 0.000) 3.090 4.601 ( 1.770 1.504 0.000) 2.322 4.648 ( 1.339 0.563 0.000) 1.453 4.727 ( 0.957 -1.436 -0.000) 1.725 4.771 ( 2.453 -3.876 -0.000) 4.587 4.825 ( -4.692 -1.398 -0.000) 4.896 4.866 ( -1.242 -0.815 -0.000) 1.486 4.951 ( -2.829 -9.246 -0.000) 9.669 5.041 ( -10.884 1.324 -0.000) 10.964 5.289 ( 13.329 3.629 0.000) 13.814 5.479 ( 5.580 5.132 0.000) 7.581 5.679 ( -0.096 1.471 0.000) 1.475 5.779 ( 3.454 3.408 0.000) 4.852 5.889 ( 5.571 -2.760 0.000) 6.217 5.946 ( -1.435 -0.386 -0.000) 1.486 6.036 ( -4.078 0.555 -0.000) 4.116 6.160 ( -3.190 -2.119 -0.000) 3.830 6.310 ( -1.155 -0.513 -0.000) 1.264 6.381 ( 2.058 2.695 0.000) 3.391 6.540 ( 1.467 -6.794 -0.000) 6.950 6.722 ( -9.159 2.803 -0.000) 9.578 19.858 ( 1.867 1.791 0.000) 2.587 19.883 ( 1.797 0.337 0.000) 1.828 19.892 ( 0.733 -0.030 0.000) 0.733 19.914 ( -0.628 0.683 0.000) 0.928 19.930 ( -0.053 0.180 0.000) 0.188 19.958 ( 0.225 -1.099 -0.000) 1.122 19.976 ( -1.274 1.710 0.000) 2.132 19.999 ( 0.161 -0.364 -0.000) 0.398 20.042 ( -0.150 0.022 -0.000) 0.151 20.065 ( 0.140 -2.314 -0.000) 2.319 20.103 ( -1.601 0.568 -0.000) 1.699 20.228 ( -0.094 -0.813 -0.000) 0.819 24.965 ( -0.090 -0.048 -0.000) 0.102 24.966 ( -0.167 -0.018 -0.000) 0.168 25.011 ( 0.370 0.252 0.000) 0.447 25.024 ( 0.051 0.048 0.000) 0.070 25.039 ( -0.408 -0.220 -0.000) 0.464 25.061 ( 0.159 -0.004 0.000) 0.159 31.427 ( 0.076 0.313 0.000) 0.322 31.442 ( 0.046 -0.299 -0.000) 0.302 31.460 ( -0.671 -0.105 -0.000) 0.679 31.488 ( 0.831 0.107 0.000) 0.838 31.494 ( 0.232 0.560 0.000) 0.606 31.501 ( 0.168 0.102 0.000) 0.196 41.368 ( 0.104 0.865 0.000) 0.871 41.444 ( -0.136 -2.330 -0.000) 2.334 41.496 ( -2.174 0.670 -0.000) 2.275 41.817 ( 4.137 0.692 0.000) 4.195 41.854 ( 1.868 1.521 0.000) 2.409 42.008 ( -2.473 1.916 0.000) 3.128 42.540 ( -4.609 -5.021 -0.000) 6.816 42.820 ( 0.038 -6.431 -0.000) 6.431 42.982 ( -12.377 -1.061 -0.000) 12.423 44.085 ( 5.187 2.218 0.000) 5.641 44.116 ( 5.151 0.876 0.000) 5.225 44.169 ( 1.976 4.399 0.000) 4.823 ======================= Grid point 145 (22/24) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 7.687 0.000 5.265) 9.317 1.042 ( 5.499 0.000 0.541) 5.525 1.062 ( -3.776 -0.000 1.830) 4.196 1.220 ( -1.337 -0.000 -1.427) 1.956 1.238 ( -4.003 -0.000 -1.480) 4.268 1.301 ( -2.067 -0.000 1.045) 2.316 1.352 ( -4.817 -0.000 2.161) 5.279 1.444 ( -10.429 -0.000 1.156) 10.493 1.474 ( 1.764 0.000 7.314) 7.524 1.574 ( -2.183 -0.000 -0.179) 2.190 1.709 ( -9.308 -0.000 4.576) 10.372 1.822 ( 2.127 0.000 -3.556) 4.143 1.855 ( 0.932 0.000 -1.105) 1.445 1.902 ( 0.436 0.000 -0.586) 0.730 2.100 ( 0.396 0.000 1.956) 1.995 2.185 ( 9.752 0.000 1.917) 9.939 2.388 ( -3.051 -0.000 -3.884) 4.939 2.393 ( 0.344 0.000 -0.526) 0.628 2.630 ( 1.692 0.000 -2.027) 2.640 2.695 ( -0.012 0.000 3.055) 3.055 2.713 ( -3.876 -0.000 -0.855) 3.969 3.132 ( 4.951 0.000 -0.281) 4.959 3.168 ( 6.003 0.000 -2.276) 6.419 3.212 ( 5.010 0.000 -1.675) 5.282 3.350 ( -3.530 -0.000 -5.300) 6.368 3.402 ( -0.738 -0.000 0.113) 0.747 3.494 ( 0.099 0.000 -0.770) 0.776 3.517 ( -2.194 -0.000 -1.362) 2.582 3.556 ( -2.364 -0.000 5.132) 5.651 3.582 ( -1.327 -0.000 2.367) 2.713 3.616 ( -0.175 -0.000 2.231) 2.238 3.761 ( -5.942 -0.000 0.297) 5.950 3.961 ( 6.568 0.000 2.181) 6.921 4.032 ( -1.642 -0.000 -1.973) 2.567 4.177 ( -1.203 -0.000 -0.896) 1.500 4.243 ( -1.392 -0.000 -2.435) 2.805 4.308 ( -2.993 -0.000 -0.157) 2.997 4.372 ( -4.425 -0.000 3.146) 5.429 4.480 ( 2.723 0.000 0.696) 2.810 4.500 ( 1.426 0.000 -4.813) 5.019 4.626 ( -0.128 -0.000 -1.587) 1.592 4.667 ( 0.789 0.000 -2.430) 2.555 4.718 ( 0.562 0.000 5.387) 5.416 4.777 ( -1.239 -0.000 1.698) 2.102 4.837 ( -0.192 -0.000 2.826) 2.832 4.866 ( -1.278 -0.000 1.210) 1.760 4.898 ( -2.353 -0.000 4.230) 4.840 5.064 ( -10.735 -0.000 1.780) 10.881 5.285 ( 13.127 0.000 -3.785) 13.661 5.498 ( 4.643 0.000 -4.206) 6.265 5.662 ( 0.937 0.000 -2.329) 2.510 5.767 ( 4.634 0.000 -3.282) 5.679 5.887 ( 3.241 0.000 1.958) 3.787 5.971 ( -0.503 -0.000 2.335) 2.388 6.035 ( -4.972 -0.000 -1.141) 5.101 6.155 ( -2.579 -0.000 1.870) 3.185 6.309 ( -1.074 -0.000 0.429) 1.156 6.388 ( 1.321 0.000 -2.609) 2.925 6.520 ( 2.752 0.000 5.498) 6.149 6.732 ( -9.543 -0.000 -1.669) 9.688 19.856 ( 1.909 0.000 -1.742) 2.584 19.883 ( 1.631 0.000 -0.418) 1.683 19.896 ( 0.834 0.000 0.491) 0.968 19.909 ( -0.417 -0.000 -1.126) 1.201 19.937 ( -0.291 -0.000 -0.856) 0.904 19.944 ( 0.122 0.000 1.105) 1.112 19.980 ( -0.595 -0.000 -0.919) 1.095 20.006 ( -0.748 -0.000 0.294) 0.804 20.040 ( 0.146 0.000 0.034) 0.150 20.066 ( 0.131 0.000 2.338) 2.342 20.103 ( -1.533 -0.000 -0.668) 1.673 20.228 ( -0.066 -0.000 0.797) 0.799 24.965 ( -0.090 -0.000 0.048) 0.102 24.966 ( -0.167 -0.000 0.018) 0.168 25.011 ( 0.378 0.000 -0.256) 0.457 25.024 ( 0.030 0.000 -0.038) 0.048 25.039 ( -0.386 -0.000 0.209) 0.439 25.061 ( 0.148 0.000 0.010) 0.149 31.427 ( 0.072 0.000 -0.310) 0.318 31.442 ( 0.007 0.000 0.333) 0.333 31.459 ( -0.602 -0.000 0.051) 0.604 31.486 ( 0.865 0.000 -0.262) 0.903 31.495 ( 0.157 0.000 -0.383) 0.414 31.500 ( 0.183 0.000 -0.107) 0.212 41.364 ( 0.494 0.000 -0.997) 1.113 41.447 ( -0.549 -0.000 2.491) 2.551 41.498 ( -2.435 -0.000 -0.546) 2.495 41.813 ( 4.830 0.000 -0.943) 4.921 41.850 ( 1.870 0.000 -1.810) 2.603 42.016 ( -3.060 -0.000 -1.453) 3.388 42.540 ( -4.627 -0.000 5.072) 6.865 42.814 ( 0.481 0.000 5.773) 5.793 42.987 ( -12.698 -0.000 1.634) 12.803 44.083 ( 5.351 0.000 -2.396) 5.863 44.111 ( 5.669 0.000 -1.587) 5.887 44.176 ( 1.364 0.000 -3.552) 3.805 ======================= Grid point 152 (23/24) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -0.925 -0.925 0.925) 1.602 1.011 ( -2.314 -2.314 2.314) 4.007 1.105 ( 2.959 2.959 -2.959) 5.126 1.238 ( -1.470 -1.470 1.470) 2.545 1.255 ( -0.008 -0.008 0.008) 0.014 1.265 ( -0.974 -0.974 0.974) 1.687 1.307 ( -3.019 -3.019 3.019) 5.229 1.308 ( -1.967 -1.967 1.967) 3.406 1.525 ( -2.385 -2.385 2.385) 4.131 1.556 ( -4.166 -4.166 4.166) 7.216 1.612 ( -5.295 -5.295 5.295) 9.171 1.848 ( 2.113 2.113 -2.113) 3.661 1.862 ( 1.523 1.523 -1.523) 2.638 1.898 ( 0.838 0.838 -0.838) 1.451 2.092 ( -3.183 -3.183 3.183) 5.513 2.275 ( 3.192 3.192 -3.192) 5.530 2.360 ( 1.116 1.116 -1.116) 1.932 2.393 ( 0.698 0.698 -0.698) 1.209 2.653 ( 0.960 0.960 -0.960) 1.662 2.660 ( 0.549 0.549 -0.549) 0.951 2.708 ( -1.595 -1.595 1.595) 2.762 3.167 ( 3.868 3.868 -3.868) 6.700 3.243 ( 0.971 0.971 -0.971) 1.681 3.256 ( 3.475 3.475 -3.475) 6.019 3.292 ( 0.696 0.696 -0.696) 1.206 3.372 ( 0.946 0.946 -0.946) 1.639 3.504 ( -0.421 -0.421 0.421) 0.729 3.523 ( -1.032 -1.032 1.032) 1.788 3.539 ( -1.708 -1.708 1.708) 2.959 3.554 ( -0.827 -0.827 0.827) 1.432 3.663 ( -4.386 -4.386 4.386) 7.597 3.663 ( -2.726 -2.726 2.726) 4.721 4.015 ( 0.534 0.534 -0.534) 0.925 4.041 ( 2.273 2.273 -2.273) 3.937 4.163 ( -0.581 -0.581 0.581) 1.006 4.209 ( 1.279 1.279 -1.279) 2.215 4.292 ( -0.915 -0.915 0.915) 1.584 4.334 ( -2.166 -2.166 2.166) 3.752 4.502 ( 3.235 3.235 -3.235) 5.603 4.519 ( 0.483 0.483 -0.483) 0.837 4.606 ( 1.362 1.362 -1.362) 2.358 4.689 ( 0.564 0.564 -0.564) 0.978 4.706 ( 0.527 0.527 -0.527) 0.912 4.779 ( -2.817 -2.817 2.817) 4.879 4.843 ( -0.278 -0.278 0.278) 0.482 4.873 ( -4.988 -4.988 4.988) 8.640 4.918 ( -3.527 -3.527 3.527) 6.109 4.929 ( -2.921 -2.921 2.921) 5.059 5.402 ( 7.167 7.167 -7.167) 12.413 5.530 ( 4.028 4.028 -4.028) 6.976 5.660 ( 1.468 1.468 -1.468) 2.542 5.798 ( 3.065 3.065 -3.065) 5.308 5.938 ( -0.596 -0.596 0.596) 1.032 5.947 ( 1.099 1.099 -1.099) 1.904 5.991 ( -2.920 -2.920 2.920) 5.058 6.135 ( -3.668 -3.668 3.668) 6.353 6.301 ( -0.448 -0.448 0.448) 0.776 6.398 ( 2.135 2.135 -2.135) 3.698 6.566 ( -1.979 -1.979 1.979) 3.428 6.632 ( -1.963 -1.963 1.963) 3.400 19.877 ( 0.799 0.799 -0.799) 1.384 19.884 ( 1.623 1.623 -1.623) 2.811 19.906 ( 0.601 0.601 -0.601) 1.040 19.908 ( -0.130 -0.130 0.130) 0.225 19.936 ( -0.301 -0.301 0.301) 0.521 19.955 ( 0.742 0.742 -0.742) 1.285 19.964 ( -0.725 -0.725 0.725) 1.255 19.991 ( 0.650 0.650 -0.650) 1.126 20.062 ( -1.450 -1.450 1.450) 2.511 20.063 ( -0.157 -0.157 0.157) 0.272 20.082 ( -0.346 -0.346 0.346) 0.599 20.228 ( -0.600 -0.600 0.600) 1.039 24.965 ( -0.046 -0.046 0.046) 0.080 24.965 ( -0.058 -0.058 0.058) 0.100 25.014 ( 0.270 0.270 -0.270) 0.467 25.024 ( 0.065 0.065 -0.065) 0.112 25.036 ( -0.286 -0.286 0.286) 0.495 25.062 ( 0.040 0.040 -0.040) 0.069 31.427 ( 0.259 0.259 -0.259) 0.449 31.444 ( -0.179 -0.179 0.179) 0.310 31.453 ( -0.273 -0.273 0.273) 0.473 31.495 ( 0.331 0.331 -0.331) 0.573 31.495 ( 0.354 0.354 -0.354) 0.613 31.501 ( 0.096 0.096 -0.096) 0.166 41.369 ( 0.955 0.955 -0.955) 1.654 41.452 ( -1.270 -1.270 1.270) 2.200 41.471 ( -0.684 -0.684 0.684) 1.185 41.843 ( 2.044 2.044 -2.044) 3.541 41.886 ( 1.642 1.642 -1.642) 2.844 41.970 ( 0.044 0.044 -0.044) 0.076 42.516 ( -5.567 -5.567 5.567) 9.642 42.845 ( -2.495 -2.495 2.495) 4.321 42.865 ( -3.834 -3.834 3.834) 6.641 44.122 ( 2.713 2.713 -2.713) 4.699 44.162 ( 1.830 1.830 -1.830) 3.169 44.171 ( 2.720 2.720 -2.720) 4.711 ======================= Grid point 208 (24/24) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 1.438 0.000 0.000) 1.438 0.983 ( -4.335 -0.000 -0.000) 4.335 1.142 ( 6.687 0.000 0.000) 6.687 1.234 ( 0.155 0.000 0.000) 0.155 1.239 ( 0.611 0.000 0.000) 0.611 1.244 ( 0.602 0.000 0.000) 0.602 1.283 ( -3.016 -0.000 -0.000) 3.016 1.319 ( -7.114 -0.000 -0.000) 7.114 1.437 ( 1.521 0.000 0.000) 1.521 1.517 ( -6.781 -0.000 -0.000) 6.781 1.524 ( -8.921 -0.000 -0.000) 8.921 1.880 ( 3.034 0.000 0.000) 3.034 1.890 ( 1.581 0.000 0.000) 1.581 1.912 ( -0.030 -0.000 -0.000) 0.030 2.038 ( -3.333 -0.000 -0.000) 3.333 2.315 ( 7.328 0.000 0.000) 7.328 2.388 ( -1.200 -0.000 -0.000) 1.200 2.400 ( -0.233 -0.000 -0.000) 0.233 2.669 ( 1.033 0.000 0.000) 1.033 2.675 ( 0.332 0.000 0.000) 0.332 2.683 ( -1.118 -0.000 -0.000) 1.118 3.218 ( 7.411 0.000 0.000) 7.411 3.282 ( 3.382 0.000 0.000) 3.382 3.289 ( 5.807 0.000 0.000) 5.807 3.334 ( -3.512 -0.000 -0.000) 3.512 3.385 ( -3.188 -0.000 -0.000) 3.188 3.481 ( 0.389 0.000 0.000) 0.389 3.496 ( -0.304 -0.000 -0.000) 0.304 3.514 ( -2.311 -0.000 -0.000) 2.311 3.522 ( -2.155 -0.000 -0.000) 2.155 3.588 ( -0.803 -0.000 -0.000) 0.803 3.639 ( -8.246 -0.000 -0.000) 8.246 4.022 ( -0.619 -0.000 -0.000) 0.619 4.067 ( 8.450 0.000 0.000) 8.450 4.177 ( -1.327 -0.000 -0.000) 1.327 4.231 ( -3.843 -0.000 -0.000) 3.843 4.273 ( -0.542 -0.000 -0.000) 0.542 4.292 ( -3.043 -0.000 -0.000) 3.043 4.525 ( 5.004 0.000 0.000) 5.004 4.583 ( 1.342 0.000 0.000) 1.342 4.624 ( -0.964 -0.000 -0.000) 0.964 4.688 ( 2.941 0.000 0.000) 2.941 4.730 ( -0.663 -0.000 -0.000) 0.663 4.730 ( 0.475 0.000 0.000) 0.475 4.799 ( 0.550 0.000 0.000) 0.550 4.815 ( -4.555 -0.000 -0.000) 4.555 4.843 ( -1.322 -0.000 -0.000) 1.322 4.907 ( -9.423 -0.000 -0.000) 9.423 5.513 ( 12.943 0.000 0.000) 12.943 5.605 ( 4.980 0.000 0.000) 4.980 5.682 ( -1.203 -0.000 -0.000) 1.203 5.875 ( 4.544 0.000 0.000) 4.544 5.902 ( 2.428 0.000 0.000) 2.428 5.927 ( -1.163 -0.000 -0.000) 1.163 5.978 ( -3.800 -0.000 -0.000) 3.800 6.062 ( -7.474 -0.000 -0.000) 7.474 6.295 ( -0.442 -0.000 -0.000) 0.442 6.452 ( 3.477 0.000 0.000) 3.477 6.503 ( 1.690 0.000 0.000) 1.690 6.612 ( -8.330 -0.000 -0.000) 8.330 19.892 ( 1.535 0.000 0.000) 1.535 19.896 ( 0.584 0.000 0.000) 0.584 19.910 ( -0.148 -0.000 -0.000) 0.148 19.928 ( -0.080 -0.000 -0.000) 0.080 19.934 ( -0.777 -0.000 -0.000) 0.777 19.938 ( 2.827 0.000 0.000) 2.827 19.984 ( -0.916 -0.000 -0.000) 0.916 19.996 ( -0.462 -0.000 -0.000) 0.462 20.041 ( 0.369 0.000 0.000) 0.369 20.050 ( 0.382 0.000 0.000) 0.382 20.079 ( -2.217 -0.000 -0.000) 2.217 20.219 ( -0.348 -0.000 -0.000) 0.348 24.964 ( -0.039 -0.000 -0.000) 0.039 24.964 ( -0.104 -0.000 -0.000) 0.104 25.018 ( 0.438 0.000 0.000) 0.438 25.024 ( 0.026 0.000 0.000) 0.026 25.031 ( -0.451 -0.000 -0.000) 0.451 25.063 ( 0.090 0.000 0.000) 0.090 31.433 ( 0.347 0.000 0.000) 0.347 31.439 ( 0.067 0.000 0.000) 0.067 31.449 ( -0.700 -0.000 -0.000) 0.700 31.499 ( 0.554 0.000 0.000) 0.554 31.501 ( 0.180 0.000 0.000) 0.180 31.503 ( 0.043 0.000 0.000) 0.043 41.394 ( 1.839 0.000 0.000) 1.839 41.424 ( 0.088 0.000 0.000) 0.088 41.462 ( -2.847 -0.000 -0.000) 2.847 41.888 ( 2.317 0.000 0.000) 2.317 41.892 ( 4.334 0.000 0.000) 4.334 41.975 ( -3.920 -0.000 -0.000) 3.920 42.431 ( -4.474 -0.000 -0.000) 4.474 42.786 ( 0.522 0.000 0.000) 0.522 42.837 ( -6.871 -0.000 -0.000) 6.871 44.166 ( 3.666 0.000 0.000) 3.666 44.180 ( 3.097 0.000 0.000) 3.097 44.211 ( 0.135 0.000 0.000) 0.135 =================== 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 3/32928 10.0 19.065 19.065 19.065 0.000 0.000 0.000 3/32928 20.0 4.352 4.352 4.352 0.000 0.000 0.000 3/32928 30.0 2.178 2.178 2.178 0.000 0.000 0.000 3/32928 40.0 1.398 1.398 1.398 0.000 0.000 0.000 3/32928 50.0 1.021 1.021 1.021 0.000 0.000 0.000 3/32928 60.0 0.805 0.805 0.805 0.000 0.000 0.000 3/32928 70.0 0.668 0.668 0.668 0.000 0.000 0.000 3/32928 80.0 0.573 0.573 0.573 0.000 0.000 0.000 3/32928 90.0 0.504 0.504 0.504 0.000 0.000 0.000 3/32928 100.0 0.450 0.450 0.450 0.000 0.000 0.000 3/32928 110.0 0.407 0.407 0.407 0.000 0.000 0.000 3/32928 120.0 0.373 0.373 0.373 0.000 0.000 0.000 3/32928 130.0 0.344 0.344 0.344 0.000 0.000 0.000 3/32928 140.0 0.319 0.319 0.319 0.000 0.000 0.000 3/32928 150.0 0.298 0.298 0.298 0.000 0.000 0.000 3/32928 160.0 0.280 0.280 0.280 0.000 0.000 0.000 3/32928 170.0 0.264 0.264 0.264 0.000 0.000 0.000 3/32928 180.0 0.250 0.250 0.250 0.000 0.000 0.000 3/32928 190.0 0.237 0.237 0.237 0.000 0.000 0.000 3/32928 200.0 0.226 0.226 0.226 0.000 0.000 0.000 3/32928 210.0 0.216 0.216 0.216 0.000 0.000 0.000 3/32928 220.0 0.207 0.207 0.207 0.000 0.000 0.000 3/32928 230.0 0.198 0.198 0.198 0.000 0.000 0.000 3/32928 240.0 0.191 0.191 0.191 0.000 0.000 0.000 3/32928 250.0 0.184 0.184 0.184 0.000 0.000 0.000 3/32928 260.0 0.177 0.177 0.177 0.000 0.000 0.000 3/32928 270.0 0.171 0.171 0.171 0.000 0.000 0.000 3/32928 280.0 0.166 0.166 0.166 0.000 0.000 0.000 3/32928 290.0 0.161 0.161 0.161 0.000 0.000 0.000 3/32928 300.0 0.156 0.156 0.156 0.000 0.000 0.000 3/32928 310.0 0.152 0.152 0.152 0.000 0.000 0.000 3/32928 320.0 0.148 0.148 0.148 0.000 0.000 0.000 3/32928 330.0 0.144 0.144 0.144 0.000 0.000 0.000 3/32928 340.0 0.140 0.140 0.140 0.000 0.000 0.000 3/32928 350.0 0.137 0.137 0.137 0.000 0.000 0.000 3/32928 360.0 0.134 0.134 0.134 0.000 0.000 0.000 3/32928 370.0 0.131 0.131 0.131 0.000 0.000 0.000 3/32928 380.0 0.128 0.128 0.128 0.000 0.000 0.000 3/32928 390.0 0.125 0.125 0.125 0.000 0.000 0.000 3/32928 400.0 0.123 0.123 0.123 0.000 0.000 0.000 3/32928 410.0 0.121 0.121 0.121 0.000 0.000 0.000 3/32928 420.0 0.118 0.118 0.118 0.000 0.000 0.000 3/32928 430.0 0.116 0.116 0.116 0.000 0.000 0.000 3/32928 440.0 0.114 0.114 0.114 0.000 0.000 0.000 3/32928 450.0 0.112 0.112 0.112 0.000 0.000 0.000 3/32928 460.0 0.110 0.110 0.110 0.000 0.000 0.000 3/32928 470.0 0.109 0.109 0.109 0.000 0.000 0.000 3/32928 480.0 0.107 0.107 0.107 0.000 0.000 0.000 3/32928 490.0 0.105 0.105 0.105 0.000 0.000 0.000 3/32928 500.0 0.104 0.104 0.104 0.000 0.000 0.000 3/32928 510.0 0.102 0.102 0.102 0.000 0.000 0.000 3/32928 520.0 0.101 0.101 0.101 0.000 0.000 0.000 3/32928 530.0 0.099 0.099 0.099 0.000 0.000 0.000 3/32928 540.0 0.098 0.098 0.098 0.000 0.000 0.000 3/32928 550.0 0.097 0.097 0.097 0.000 0.000 0.000 3/32928 560.0 0.095 0.095 0.095 0.000 0.000 0.000 3/32928 570.0 0.094 0.094 0.094 0.000 0.000 0.000 3/32928 580.0 0.093 0.093 0.093 0.000 0.000 0.000 3/32928 590.0 0.092 0.092 0.092 0.000 0.000 0.000 3/32928 600.0 0.091 0.091 0.091 0.000 0.000 0.000 3/32928 610.0 0.090 0.090 0.090 0.000 0.000 0.000 3/32928 620.0 0.089 0.089 0.089 0.000 0.000 0.000 3/32928 630.0 0.088 0.088 0.088 0.000 0.000 0.000 3/32928 640.0 0.087 0.087 0.087 0.000 0.000 0.000 3/32928 650.0 0.086 0.086 0.086 0.000 0.000 0.000 3/32928 660.0 0.085 0.085 0.085 0.000 0.000 0.000 3/32928 670.0 0.084 0.084 0.084 0.000 0.000 0.000 3/32928 680.0 0.083 0.083 0.083 0.000 0.000 0.000 3/32928 690.0 0.082 0.082 0.082 0.000 0.000 0.000 3/32928 700.0 0.081 0.081 0.081 0.000 0.000 0.000 3/32928 710.0 0.080 0.080 0.080 0.000 0.000 0.000 3/32928 720.0 0.079 0.079 0.079 0.000 0.000 0.000 3/32928 730.0 0.078 0.078 0.078 0.000 0.000 0.000 3/32928 740.0 0.078 0.078 0.078 0.000 0.000 0.000 3/32928 750.0 0.077 0.077 0.077 0.000 0.000 0.000 3/32928 760.0 0.076 0.076 0.076 0.000 0.000 0.000 3/32928 770.0 0.075 0.075 0.075 0.000 0.000 0.000 3/32928 780.0 0.075 0.075 0.075 0.000 0.000 0.000 3/32928 790.0 0.074 0.074 0.074 0.000 0.000 0.000 3/32928 800.0 0.073 0.073 0.073 0.000 0.000 0.000 3/32928 810.0 0.073 0.073 0.073 0.000 0.000 0.000 3/32928 820.0 0.072 0.072 0.072 0.000 0.000 0.000 3/32928 830.0 0.071 0.071 0.071 0.000 0.000 0.000 3/32928 840.0 0.071 0.071 0.071 0.000 0.000 0.000 3/32928 850.0 0.070 0.070 0.070 0.000 0.000 0.000 3/32928 860.0 0.069 0.069 0.069 0.000 0.000 0.000 3/32928 870.0 0.069 0.069 0.069 0.000 0.000 0.000 3/32928 880.0 0.068 0.068 0.068 0.000 0.000 0.000 3/32928 890.0 0.067 0.067 0.067 0.000 0.000 0.000 3/32928 900.0 0.067 0.067 0.067 0.000 0.000 0.000 3/32928 910.0 0.066 0.066 0.066 0.000 0.000 0.000 3/32928 920.0 0.066 0.066 0.066 0.000 0.000 0.000 3/32928 930.0 0.065 0.065 0.065 0.000 0.000 0.000 3/32928 940.0 0.065 0.065 0.065 0.000 0.000 0.000 3/32928 950.0 0.064 0.064 0.064 0.000 0.000 0.000 3/32928 960.0 0.064 0.064 0.064 0.000 0.000 0.000 3/32928 970.0 0.063 0.063 0.063 0.000 0.000 0.000 3/32928 980.0 0.063 0.063 0.063 0.000 0.000 0.000 3/32928 990.0 0.062 0.062 0.062 0.000 0.000 0.000 3/32928 1000.0 0.062 0.062 0.062 0.000 0.000 0.000 3/32928 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:20:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|