# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/4a63e2d6-8a1f-42b2-9a6a-a8c5e94f1b3a/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for HfI4 / C2/c (15) / materials id 569059](https://mdr.nims.go.jp/datasets/e9105b77-9fbf-4288-91e6-65819a5e2724) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 18:26:48]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.]Spacegroup: C2/c (15)Number of symmetry operations in supercell: 16------------------------------ primitive cell ------------------------------Lattice vectors: a 5.916185707840968 -5.922239205000001 0.000000000000000 b 5.916185707840968 5.922239205000001 0.000000000000000 c -5.687734441760401 0.000000000000000 11.469324520305202Atomic positions (fractional): *1 Hf 0.06092602242785 0.78658115087482 0.87520523735313 178.490 2 Hf 0.78658115087482 0.06092602242785 0.37520523735313 178.490 3 Hf 0.93907397757215 0.21341884912518 0.12479476264687 178.490 4 Hf 0.21341884912518 0.93907397757215 0.62479476264687 178.490 *5 I 0.05127364478409 0.82235838562792 0.37969759533426 126.904 *6 I 0.05692728163755 0.28668859337057 0.37019861088002 126.904 7 I 0.71331140662943 0.94307271836245 0.12980138911998 126.904 *8 I 0.56903768510162 0.81458632827753 0.36306021652065 126.904 9 I 0.18541367172247 0.43096231489838 0.13693978347935 126.904 10 I 0.94307271836245 0.71331140662943 0.62980138911998 126.904 *11 I 0.68885348757497 0.41393628701457 0.11396656264600 126.904 12 I 0.17764161437208 0.94872635521591 0.12030240466574 126.904 13 I 0.43096231489838 0.18541367172247 0.63693978347935 126.904 14 I 0.81458632827753 0.56903768510162 0.86306021652065 126.904 15 I 0.41393628701457 0.68885348757497 0.61396656264600 126.904 16 I 0.58606371298543 0.31114651242503 0.38603343735400 126.904 17 I 0.94872635521591 0.17764161437208 0.62030240466574 126.904 18 I 0.31114651242503 0.58606371298543 0.88603343735400 126.904 19 I 0.82235838562792 0.05127364478409 0.87969759533426 126.904 20 I 0.28668859337057 0.05692728163755 0.87019861088002 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 11.832371415681935 0.000000000000000 0.000000000000000 b 0.000000000000000 11.844478410000002 0.000000000000000 c -5.687734441760401 0.000000000000000 11.469324520305202Atomic positions (fractional): *1 Hf 0.42375358665134 0.36282756422348 0.87520523735313 178.490 > 1 2 Hf 0.42375358665134 0.63717243577652 0.37520523735313 178.490 > 2 3 Hf 0.57624641334866 0.63717243577652 0.12479476264687 178.490 > 3 4 Hf 0.57624641334866 0.36282756422348 0.62479476264687 178.490 > 4 5 Hf 0.92375358665134 0.86282756422348 0.87520523735313 178.490 > 1 6 Hf 0.92375358665134 0.13717243577652 0.37520523735313 178.490 > 2 7 Hf 0.07624641334866 0.13717243577652 0.12479476264687 178.490 > 3 8 Hf 0.07624641334866 0.86282756422348 0.62479476264687 178.490 > 4 *9 I 0.43681601520600 0.38554237042192 0.37969759533426 126.904 > 5 *10 I 0.17180793750406 0.11488065586651 0.37019861088002 126.904 > 6 11 I 0.82819206249594 0.11488065586651 0.12980138911998 126.904 > 7 *12 I 0.69181200668958 0.12277432158795 0.36306021652065 126.904 > 8 13 I 0.30818799331042 0.12277432158795 0.13693978347935 126.904 > 9 14 I 0.82819206249594 0.88511934413349 0.62980138911998 126.904 > 10 *15 I 0.55139488729477 0.86254139971980 0.11396656264600 126.904 > 11 16 I 0.56318398479400 0.38554237042192 0.12030240466574 126.904 > 12 17 I 0.30818799331042 0.87722567841205 0.63693978347935 126.904 > 13 18 I 0.69181200668958 0.87722567841205 0.86306021652065 126.904 > 14 19 I 0.55139488729477 0.13745860028020 0.61396656264600 126.904 > 15 20 I 0.44860511270523 0.86254139971980 0.38603343735400 126.904 > 16 21 I 0.56318398479400 0.61445762957809 0.62030240466574 126.904 > 17 22 I 0.44860511270523 0.13745860028020 0.88603343735400 126.904 > 18 23 I 0.43681601520600 0.61445762957809 0.87969759533426 126.904 > 19 24 I 0.17180793750406 0.88511934413349 0.87019861088002 126.904 > 20 25 I 0.93681601520600 0.88554237042191 0.37969759533426 126.904 > 5 26 I 0.67180793750406 0.61488065586651 0.37019861088002 126.904 > 6 27 I 0.32819206249594 0.61488065586651 0.12980138911998 126.904 > 7 28 I 0.19181200668958 0.62277432158795 0.36306021652065 126.904 > 8 29 I 0.80818799331042 0.62277432158795 0.13693978347935 126.904 > 9 30 I 0.32819206249594 0.38511934413349 0.62980138911998 126.904 > 10 31 I 0.05139488729477 0.36254139971980 0.11396656264600 126.904 > 11 32 I 0.06318398479400 0.88554237042191 0.12030240466574 126.904 > 12 33 I 0.80818799331042 0.37722567841205 0.63693978347935 126.904 > 13 34 I 0.19181200668958 0.37722567841205 0.86306021652065 126.904 > 14 35 I 0.05139488729477 0.63745860028020 0.61396656264600 126.904 > 15 36 I 0.94860511270523 0.36254139971980 0.38603343735400 126.904 > 16 37 I 0.06318398479400 0.11445762957809 0.62030240466574 126.904 > 17 38 I 0.94860511270523 0.63745860028020 0.88603343735400 126.904 > 18 39 I 0.93681601520600 0.11445762957809 0.87969759533426 126.904 > 19 40 I 0.67180793750406 0.38511934413349 0.87019861088002 126.904 > 20-------------------------------- super cell --------------------------------Lattice vectors: a 23.664742831363871 0.000000000000000 0.000000000000000 b 0.000000000000000 11.844478410000002 0.000000000000000 c -5.687734441760401 0.000000000000000 11.469324520305202Atomic positions (fractional): *1 Hf 0.21187679332567 0.36282756422348 0.87520523735313 178.490 > 1 2 Hf 0.71187679332567 0.36282756422348 0.87520523735313 178.490 > 1 3 Hf 0.21187679332567 0.63717243577652 0.37520523735313 178.490 > 2 4 Hf 0.71187679332567 0.63717243577652 0.37520523735313 178.490 > 2 5 Hf 0.28812320667433 0.63717243577652 0.12479476264687 178.490 > 3 6 Hf 0.78812320667433 0.63717243577652 0.12479476264687 178.490 > 3 7 Hf 0.28812320667433 0.36282756422348 0.62479476264687 178.490 > 4 8 Hf 0.78812320667433 0.36282756422348 0.62479476264687 178.490 > 4 9 Hf 0.46187679332567 0.86282756422348 0.87520523735313 178.490 > 1 10 Hf 0.96187679332567 0.86282756422348 0.87520523735313 178.490 > 1 11 Hf 0.46187679332567 0.13717243577652 0.37520523735313 178.490 > 2 12 Hf 0.96187679332567 0.13717243577652 0.37520523735313 178.490 > 2 13 Hf 0.03812320667433 0.13717243577652 0.12479476264687 178.490 > 3 14 Hf 0.53812320667433 0.13717243577652 0.12479476264687 178.490 > 3 15 Hf 0.03812320667433 0.86282756422348 0.62479476264687 178.490 > 4 16 Hf 0.53812320667433 0.86282756422348 0.62479476264687 178.490 > 4 *17 I 0.21840800760300 0.38554237042192 0.37969759533426 126.904 > 5 18 I 0.71840800760300 0.38554237042192 0.37969759533426 126.904 > 5 *19 I 0.08590396875203 0.11488065586651 0.37019861088002 126.904 > 6 20 I 0.58590396875203 0.11488065586651 0.37019861088002 126.904 > 6 21 I 0.41409603124797 0.11488065586651 0.12980138911998 126.904 > 7 22 I 0.91409603124797 0.11488065586651 0.12980138911998 126.904 > 7 *23 I 0.34590600334479 0.12277432158795 0.36306021652065 126.904 > 8 24 I 0.84590600334479 0.12277432158795 0.36306021652065 126.904 > 8 25 I 0.15409399665521 0.12277432158795 0.13693978347935 126.904 > 9 26 I 0.65409399665521 0.12277432158795 0.13693978347935 126.904 > 9 27 I 0.41409603124797 0.88511934413349 0.62980138911998 126.904 > 10 28 I 0.91409603124797 0.88511934413349 0.62980138911998 126.904 > 10 *29 I 0.27569744364738 0.86254139971980 0.11396656264600 126.904 > 11 30 I 0.77569744364738 0.86254139971980 0.11396656264600 126.904 > 11 31 I 0.28159199239700 0.38554237042192 0.12030240466574 126.904 > 12 32 I 0.78159199239700 0.38554237042192 0.12030240466574 126.904 > 12 33 I 0.15409399665521 0.87722567841205 0.63693978347935 126.904 > 13 34 I 0.65409399665521 0.87722567841205 0.63693978347935 126.904 > 13 35 I 0.34590600334479 0.87722567841205 0.86306021652065 126.904 > 14 36 I 0.84590600334479 0.87722567841205 0.86306021652065 126.904 > 14 37 I 0.27569744364738 0.13745860028020 0.61396656264600 126.904 > 15 38 I 0.77569744364738 0.13745860028020 0.61396656264600 126.904 > 15 39 I 0.22430255635262 0.86254139971980 0.38603343735400 126.904 > 16 40 I 0.72430255635262 0.86254139971980 0.38603343735400 126.904 > 16 41 I 0.28159199239700 0.61445762957809 0.62030240466574 126.904 > 17 42 I 0.78159199239700 0.61445762957809 0.62030240466574 126.904 > 17 43 I 0.22430255635262 0.13745860028020 0.88603343735400 126.904 > 18 44 I 0.72430255635262 0.13745860028020 0.88603343735400 126.904 > 18 45 I 0.21840800760300 0.61445762957809 0.87969759533426 126.904 > 19 46 I 0.71840800760300 0.61445762957809 0.87969759533426 126.904 > 19 47 I 0.08590396875203 0.88511934413349 0.87019861088002 126.904 > 20 48 I 0.58590396875203 0.88511934413349 0.87019861088002 126.904 > 20 49 I 0.46840800760300 0.88554237042191 0.37969759533426 126.904 > 5 50 I 0.96840800760300 0.88554237042191 0.37969759533426 126.904 > 5 51 I 0.33590396875203 0.61488065586651 0.37019861088002 126.904 > 6 52 I 0.83590396875203 0.61488065586651 0.37019861088002 126.904 > 6 53 I 0.16409603124797 0.61488065586651 0.12980138911998 126.904 > 7 54 I 0.66409603124797 0.61488065586651 0.12980138911998 126.904 > 7 55 I 0.09590600334479 0.62277432158795 0.36306021652065 126.904 > 8 56 I 0.59590600334479 0.62277432158795 0.36306021652065 126.904 > 8 57 I 0.40409399665521 0.62277432158795 0.13693978347935 126.904 > 9 58 I 0.90409399665521 0.62277432158795 0.13693978347935 126.904 > 9 59 I 0.16409603124797 0.38511934413349 0.62980138911998 126.904 > 10 60 I 0.66409603124797 0.38511934413349 0.62980138911998 126.904 > 10 61 I 0.02569744364738 0.36254139971980 0.11396656264600 126.904 > 11 62 I 0.52569744364738 0.36254139971980 0.11396656264600 126.904 > 11 63 I 0.03159199239700 0.88554237042191 0.12030240466574 126.904 > 12 64 I 0.53159199239700 0.88554237042191 0.12030240466574 126.904 > 12 65 I 0.40409399665521 0.37722567841205 0.63693978347935 126.904 > 13 66 I 0.90409399665521 0.37722567841205 0.63693978347935 126.904 > 13 67 I 0.09590600334479 0.37722567841205 0.86306021652065 126.904 > 14 68 I 0.59590600334479 0.37722567841205 0.86306021652065 126.904 > 14 69 I 0.02569744364738 0.63745860028020 0.61396656264600 126.904 > 15 70 I 0.52569744364738 0.63745860028020 0.61396656264600 126.904 > 15 71 I 0.47430255635262 0.36254139971980 0.38603343735400 126.904 > 16 72 I 0.97430255635262 0.36254139971980 0.38603343735400 126.904 > 16 73 I 0.03159199239700 0.11445762957809 0.62030240466574 126.904 > 17 74 I 0.53159199239700 0.11445762957809 0.62030240466574 126.904 > 17 75 I 0.47430255635262 0.63745860028020 0.88603343735400 126.904 > 18 76 I 0.97430255635262 0.63745860028020 0.88603343735400 126.904 > 18 77 I 0.46840800760300 0.11445762957809 0.87969759533426 126.904 > 19 78 I 0.96840800760300 0.11445762957809 0.87969759533426 126.904 > 19 79 I 0.33590396875203 0.38511934413349 0.87019861088002 126.904 > 20 80 I 0.83590396875203 0.38511934413349 0.87019861088002 126.904 > 20----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.1506154 0.0000000 -0.3564707 0.0000000 5.1119634 0.0000000 -0.3564705 0.0000000 5.2761470-------------------------- Born effective charges -------------------------- 1 Hf 3.9694834 -0.1347844 -0.7284413 -0.2860505 3.8783328 0.4664905 -0.6231180 0.6111384 4.2325777 2 Hf 3.9694834 0.1347844 -0.7284413 0.2860505 3.8783328 -0.4664905 -0.6231180 -0.6111384 4.2325777 3 Hf 3.9694834 -0.1347844 -0.7284413 -0.2860505 3.8783328 0.4664905 -0.6231180 0.6111384 4.2325777 4 Hf 3.9694834 0.1347844 -0.7284413 0.2860505 3.8783328 -0.4664905 -0.6231180 -0.6111384 4.2325777 5 I -0.2223056 -0.0362235 0.1425397 0.0815517 -1.2245348 0.4938041 0.0036933 0.6104308 -1.7653430 6 I -1.2635779 0.0524417 0.6043877 -0.0064502 -0.2089037 0.0715356 0.6000484 0.1093438 -1.7081698 7 I -1.2635779 -0.0524417 0.6043877 0.0064502 -0.2089037 -0.0715356 0.6000484 -0.1093438 -1.7081698 8 I -2.1921262 -0.1399366 -0.0779942 -0.0617954 -0.3002600 0.0711121 -0.0311807 0.1521685 -0.3882555 9 I -2.1921262 0.1399366 -0.0779942 0.0617954 -0.3002600 -0.0711121 -0.0311807 -0.1521685 -0.3882555 10 I -1.2635779 0.0524417 0.6043877 -0.0064502 -0.2089037 0.0715356 0.6000484 0.1093438 -1.7081698 11 I -0.2914737 0.0326789 0.0595082 0.1811637 -2.1446343 0.0887896 0.0505569 0.0111671 -0.3708095 12 I -0.2223056 0.0362235 0.1425397 -0.0815517 -1.2245348 -0.4938041 0.0036933 -0.6104308 -1.7653430 13 I -2.1921262 -0.1399366 -0.0779942 -0.0617954 -0.3002600 0.0711121 -0.0311807 0.1521685 -0.3882555 14 I -2.1921262 0.1399366 -0.0779942 0.0617954 -0.3002600 -0.0711121 -0.0311807 -0.1521685 -0.3882555 15 I -0.2914737 -0.0326789 0.0595082 -0.1811637 -2.1446343 -0.0887896 0.0505569 -0.0111671 -0.3708095 16 I -0.2914737 -0.0326789 0.0595082 -0.1811637 -2.1446343 -0.0887896 0.0505569 -0.0111671 -0.3708095 17 I -0.2223056 -0.0362235 0.1425397 0.0815517 -1.2245348 0.4938041 0.0036933 0.6104308 -1.7653430 18 I -0.2914737 0.0326789 0.0595082 0.1811637 -2.1446343 0.0887896 0.0505569 0.0111671 -0.3708095 19 I -0.2223056 0.0362235 0.1425397 -0.0815517 -1.2245348 -0.4938041 0.0036933 -0.6104308 -1.7653430 20 I -1.2635779 -0.0524417 0.6043877 0.0064502 -0.2089037 -0.0715356 0.6000484 -0.1093438 -1.7081698----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 240/240Permutation basis: 9708/9708Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1890Number of blocks in projector: 1890Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 230Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 230Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 230Use standard eigh solver.Tree of FC basis block matrices:- (1890, 1846), data: False|-- (230, 225), data: True|-- (230, 225), data: True|-- (230, 225), data: True|-- (400, 391), data: True|-- (400, 390), data: True|-- (400, 390), data: True-----Solver_atoms: 1 -- 80 / 80Time (Solver_compr_matrix_reshape): 0.002Solver_block: 100 / 640 - Time: 2.270Solver_block: 200 / 640 - Time: 2.219Solver_block: 300 / 640 - Time: 2.220Solver_block: 400 / 640 - Time: 2.224Solver_block: 500 / 640 - Time: 2.218Solver_block: 600 / 640 - Time: 2.212Solver_block: 640 / 640 - Time: 0.960Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.371--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 240/240Permutation basis: 9708/9708Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1890Number of blocks in projector: 1890Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 230Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 230Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 230Use standard eigh solver.Tree of FC basis block matrices:- (1890, 1846), data: False|-- (230, 225), data: True|-- (230, 225), data: True|-- (230, 225), data: True|-- (400, 391), data: True|-- (400, 390), data: True|-- (400, 390), data: TrueMax 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 18:27:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 18:27:23]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 1 1]Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.]Spacegroup: C2/c (15)------------------------------ primitive cell ------------------------------Lattice vectors: a 5.916185707840968 -5.922239205000001 0.000000000000000 b 5.916185707840968 5.922239205000001 0.000000000000000 c -5.687734441760401 0.000000000000000 11.469324520305202Atomic positions (fractional): 1 Hf 0.06092602242785 0.78658115087482 0.87520523735313 178.490 2 Hf 0.78658115087482 0.06092602242785 0.37520523735313 178.490 3 Hf 0.93907397757215 0.21341884912518 0.12479476264687 178.490 4 Hf 0.21341884912518 0.93907397757215 0.62479476264687 178.490 5 I 0.05127364478409 0.82235838562792 0.37969759533426 126.904 6 I 0.05692728163755 0.28668859337057 0.37019861088002 126.904 7 I 0.71331140662943 0.94307271836245 0.12980138911998 126.904 8 I 0.56903768510162 0.81458632827753 0.36306021652065 126.904 9 I 0.18541367172247 0.43096231489838 0.13693978347935 126.904 10 I 0.94307271836245 0.71331140662943 0.62980138911998 126.904 11 I 0.68885348757497 0.41393628701457 0.11396656264600 126.904 12 I 0.17764161437208 0.94872635521591 0.12030240466574 126.904 13 I 0.43096231489838 0.18541367172247 0.63693978347935 126.904 14 I 0.81458632827753 0.56903768510162 0.86306021652065 126.904 15 I 0.41393628701457 0.68885348757497 0.61396656264600 126.904 16 I 0.58606371298543 0.31114651242503 0.38603343735400 126.904 17 I 0.94872635521591 0.17764161437208 0.62030240466574 126.904 18 I 0.31114651242503 0.58606371298543 0.88603343735400 126.904 19 I 0.82235838562792 0.05127364478409 0.87969759533426 126.904 20 I 0.28668859337057 0.05692728163755 0.87019861088002 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 23.664742831363871 0.000000000000000 0.000000000000000 b 0.000000000000000 11.844478410000002 0.000000000000000 c -5.687734441760401 0.000000000000000 11.469324520305202Atomic positions (fractional): 1 Hf 0.21187679332567 0.36282756422348 0.87520523735313 178.490 > 1 2 Hf 0.71187679332567 0.36282756422348 0.87520523735313 178.490 > 1 3 Hf 0.21187679332567 0.63717243577652 0.37520523735313 178.490 > 3 4 Hf 0.71187679332567 0.63717243577652 0.37520523735313 178.490 > 3 5 Hf 0.28812320667433 0.63717243577652 0.12479476264687 178.490 > 5 6 Hf 0.78812320667433 0.63717243577652 0.12479476264687 178.490 > 5 7 Hf 0.28812320667433 0.36282756422348 0.62479476264687 178.490 > 7 8 Hf 0.78812320667433 0.36282756422348 0.62479476264687 178.490 > 7 9 Hf 0.46187679332567 0.86282756422348 0.87520523735313 178.490 > 1 10 Hf 0.96187679332567 0.86282756422348 0.87520523735313 178.490 > 1 11 Hf 0.46187679332567 0.13717243577652 0.37520523735313 178.490 > 3 12 Hf 0.96187679332567 0.13717243577652 0.37520523735313 178.490 > 3 13 Hf 0.03812320667433 0.13717243577652 0.12479476264687 178.490 > 5 14 Hf 0.53812320667433 0.13717243577652 0.12479476264687 178.490 > 5 15 Hf 0.03812320667433 0.86282756422348 0.62479476264687 178.490 > 7 16 Hf 0.53812320667433 0.86282756422348 0.62479476264687 178.490 > 7 17 I 0.21840800760300 0.38554237042192 0.37969759533426 126.904 > 17 18 I 0.71840800760300 0.38554237042192 0.37969759533426 126.904 > 17 19 I 0.08590396875203 0.11488065586651 0.37019861088002 126.904 > 19 20 I 0.58590396875203 0.11488065586651 0.37019861088002 126.904 > 19 21 I 0.41409603124797 0.11488065586651 0.12980138911998 126.904 > 21 22 I 0.91409603124797 0.11488065586651 0.12980138911998 126.904 > 21 23 I 0.34590600334479 0.12277432158795 0.36306021652065 126.904 > 23 24 I 0.84590600334479 0.12277432158795 0.36306021652065 126.904 > 23 25 I 0.15409399665521 0.12277432158795 0.13693978347935 126.904 > 25 26 I 0.65409399665521 0.12277432158795 0.13693978347935 126.904 > 25 27 I 0.41409603124797 0.88511934413349 0.62980138911998 126.904 > 27 28 I 0.91409603124797 0.88511934413349 0.62980138911998 126.904 > 27 29 I 0.27569744364738 0.86254139971980 0.11396656264600 126.904 > 29 30 I 0.77569744364738 0.86254139971980 0.11396656264600 126.904 > 29 31 I 0.28159199239700 0.38554237042192 0.12030240466574 126.904 > 31 32 I 0.78159199239700 0.38554237042192 0.12030240466574 126.904 > 31 33 I 0.15409399665521 0.87722567841205 0.63693978347935 126.904 > 33 34 I 0.65409399665521 0.87722567841205 0.63693978347935 126.904 > 33 35 I 0.34590600334479 0.87722567841205 0.86306021652065 126.904 > 35 36 I 0.84590600334479 0.87722567841205 0.86306021652065 126.904 > 35 37 I 0.27569744364738 0.13745860028020 0.61396656264600 126.904 > 37 38 I 0.77569744364738 0.13745860028020 0.61396656264600 126.904 > 37 39 I 0.22430255635262 0.86254139971980 0.38603343735400 126.904 > 39 40 I 0.72430255635262 0.86254139971980 0.38603343735400 126.904 > 39 41 I 0.28159199239700 0.61445762957809 0.62030240466574 126.904 > 41 42 I 0.78159199239700 0.61445762957809 0.62030240466574 126.904 > 41 43 I 0.22430255635262 0.13745860028020 0.88603343735400 126.904 > 43 44 I 0.72430255635262 0.13745860028020 0.88603343735400 126.904 > 43 45 I 0.21840800760300 0.61445762957809 0.87969759533426 126.904 > 45 46 I 0.71840800760300 0.61445762957809 0.87969759533426 126.904 > 45 47 I 0.08590396875203 0.88511934413349 0.87019861088002 126.904 > 47 48 I 0.58590396875203 0.88511934413349 0.87019861088002 126.904 > 47 49 I 0.46840800760300 0.88554237042191 0.37969759533426 126.904 > 17 50 I 0.96840800760300 0.88554237042191 0.37969759533426 126.904 > 17 51 I 0.33590396875203 0.61488065586651 0.37019861088002 126.904 > 19 52 I 0.83590396875203 0.61488065586651 0.37019861088002 126.904 > 19 53 I 0.16409603124797 0.61488065586651 0.12980138911998 126.904 > 21 54 I 0.66409603124797 0.61488065586651 0.12980138911998 126.904 > 21 55 I 0.09590600334479 0.62277432158795 0.36306021652065 126.904 > 23 56 I 0.59590600334479 0.62277432158795 0.36306021652065 126.904 > 23 57 I 0.40409399665521 0.62277432158795 0.13693978347935 126.904 > 25 58 I 0.90409399665521 0.62277432158795 0.13693978347935 126.904 > 25 59 I 0.16409603124797 0.38511934413349 0.62980138911998 126.904 > 27 60 I 0.66409603124797 0.38511934413349 0.62980138911998 126.904 > 27 61 I 0.02569744364738 0.36254139971980 0.11396656264600 126.904 > 29 62 I 0.52569744364738 0.36254139971980 0.11396656264600 126.904 > 29 63 I 0.03159199239700 0.88554237042191 0.12030240466574 126.904 > 31 64 I 0.53159199239700 0.88554237042191 0.12030240466574 126.904 > 31 65 I 0.40409399665521 0.37722567841205 0.63693978347935 126.904 > 33 66 I 0.90409399665521 0.37722567841205 0.63693978347935 126.904 > 33 67 I 0.09590600334479 0.37722567841205 0.86306021652065 126.904 > 35 68 I 0.59590600334479 0.37722567841205 0.86306021652065 126.904 > 35 69 I 0.02569744364738 0.63745860028020 0.61396656264600 126.904 > 37 70 I 0.52569744364738 0.63745860028020 0.61396656264600 126.904 > 37 71 I 0.47430255635262 0.36254139971980 0.38603343735400 126.904 > 39 72 I 0.97430255635262 0.36254139971980 0.38603343735400 126.904 > 39 73 I 0.03159199239700 0.11445762957809 0.62030240466574 126.904 > 41 74 I 0.53159199239700 0.11445762957809 0.62030240466574 126.904 > 41 75 I 0.47430255635262 0.63745860028020 0.88603343735400 126.904 > 43 76 I 0.97430255635262 0.63745860028020 0.88603343735400 126.904 > 43 77 I 0.46840800760300 0.11445762957809 0.87969759533426 126.904 > 45 78 I 0.96840800760300 0.11445762957809 0.87969759533426 126.904 > 45 79 I 0.33590396875203 0.38511934413349 0.87019861088002 126.904 > 47 80 I 0.83590396875203 0.38511934413349 0.87019861088002 126.904 > 47----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.1506154 0.0000000 -0.3564707 0.0000000 5.1119634 0.0000000 -0.3564705 0.0000000 5.2761470-------------------------- Born effective charges -------------------------- 1 Hf 3.9694834 -0.1347844 -0.7284413 -0.2860505 3.8783328 0.4664905 -0.6231180 0.6111384 4.2325777 2 Hf 3.9694834 0.1347844 -0.7284413 0.2860505 3.8783328 -0.4664905 -0.6231180 -0.6111384 4.2325777 3 Hf 3.9694834 -0.1347844 -0.7284413 -0.2860505 3.8783328 0.4664905 -0.6231180 0.6111384 4.2325777 4 Hf 3.9694834 0.1347844 -0.7284413 0.2860505 3.8783328 -0.4664905 -0.6231180 -0.6111384 4.2325777 5 I -0.2223056 -0.0362235 0.1425397 0.0815517 -1.2245348 0.4938041 0.0036933 0.6104308 -1.7653430 6 I -1.2635779 0.0524417 0.6043877 -0.0064502 -0.2089037 0.0715356 0.6000484 0.1093438 -1.7081698 7 I -1.2635779 -0.0524417 0.6043877 0.0064502 -0.2089037 -0.0715356 0.6000484 -0.1093438 -1.7081698 8 I -2.1921262 -0.1399366 -0.0779942 -0.0617954 -0.3002600 0.0711121 -0.0311807 0.1521685 -0.3882555 9 I -2.1921262 0.1399366 -0.0779942 0.0617954 -0.3002600 -0.0711121 -0.0311807 -0.1521685 -0.3882555 10 I -1.2635779 0.0524417 0.6043877 -0.0064502 -0.2089037 0.0715356 0.6000484 0.1093438 -1.7081698 11 I -0.2914737 0.0326789 0.0595082 0.1811637 -2.1446343 0.0887896 0.0505569 0.0111671 -0.3708095 12 I -0.2223056 0.0362235 0.1425397 -0.0815517 -1.2245348 -0.4938041 0.0036933 -0.6104308 -1.7653430 13 I -2.1921262 -0.1399366 -0.0779942 -0.0617954 -0.3002600 0.0711121 -0.0311807 0.1521685 -0.3882555 14 I -2.1921262 0.1399366 -0.0779942 0.0617954 -0.3002600 -0.0711121 -0.0311807 -0.1521685 -0.3882555 15 I -0.2914737 -0.0326789 0.0595082 -0.1811637 -2.1446343 -0.0887896 0.0505569 -0.0111671 -0.3708095 16 I -0.2914737 -0.0326789 0.0595082 -0.1811637 -2.1446343 -0.0887896 0.0505569 -0.0111671 -0.3708095 17 I -0.2223056 -0.0362235 0.1425397 0.0815517 -1.2245348 0.4938041 0.0036933 0.6104308 -1.7653430 18 I -0.2914737 0.0326789 0.0595082 0.1811637 -2.1446343 0.0887896 0.0505569 0.0111671 -0.3708095 19 I -0.2223056 0.0362235 0.1425397 -0.0815517 -1.2245348 -0.4938041 0.0036933 -0.6104308 -1.7653430 20 I -1.2635779 -0.0524417 0.6043877 0.0064502 -0.2089037 -0.0715356 0.6000484 -0.1093438 -1.7081698----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090]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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090]Computing fc3[ 19, 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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090]Computing fc3[ 23, 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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090]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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 18:27:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 18:27:37]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 1 1]Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.]Spacegroup: C2/c (15)------------------------------ primitive cell ------------------------------Lattice vectors: a 5.916185707840968 -5.922239205000001 0.000000000000000 b 5.916185707840968 5.922239205000001 0.000000000000000 c -5.687734441760401 0.000000000000000 11.469324520305202Atomic positions (fractional): 1 Hf 0.06092602242785 0.78658115087482 0.87520523735313 178.490 2 Hf 0.78658115087482 0.06092602242785 0.37520523735313 178.490 3 Hf 0.93907397757215 0.21341884912518 0.12479476264687 178.490 4 Hf 0.21341884912518 0.93907397757215 0.62479476264687 178.490 5 I 0.05127364478409 0.82235838562792 0.37969759533426 126.904 6 I 0.05692728163755 0.28668859337057 0.37019861088002 126.904 7 I 0.71331140662943 0.94307271836245 0.12980138911998 126.904 8 I 0.56903768510162 0.81458632827753 0.36306021652065 126.904 9 I 0.18541367172247 0.43096231489838 0.13693978347935 126.904 10 I 0.94307271836245 0.71331140662943 0.62980138911998 126.904 11 I 0.68885348757497 0.41393628701457 0.11396656264600 126.904 12 I 0.17764161437208 0.94872635521591 0.12030240466574 126.904 13 I 0.43096231489838 0.18541367172247 0.63693978347935 126.904 14 I 0.81458632827753 0.56903768510162 0.86306021652065 126.904 15 I 0.41393628701457 0.68885348757497 0.61396656264600 126.904 16 I 0.58606371298543 0.31114651242503 0.38603343735400 126.904 17 I 0.94872635521591 0.17764161437208 0.62030240466574 126.904 18 I 0.31114651242503 0.58606371298543 0.88603343735400 126.904 19 I 0.82235838562792 0.05127364478409 0.87969759533426 126.904 20 I 0.28668859337057 0.05692728163755 0.87019861088002 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 23.664742831363871 0.000000000000000 0.000000000000000 b 0.000000000000000 11.844478410000002 0.000000000000000 c -5.687734441760401 0.000000000000000 11.469324520305202Atomic positions (fractional): 1 Hf 0.21187679332567 0.36282756422348 0.87520523735313 178.490 > 1 2 Hf 0.71187679332567 0.36282756422348 0.87520523735313 178.490 > 1 3 Hf 0.21187679332567 0.63717243577652 0.37520523735313 178.490 > 3 4 Hf 0.71187679332567 0.63717243577652 0.37520523735313 178.490 > 3 5 Hf 0.28812320667433 0.63717243577652 0.12479476264687 178.490 > 5 6 Hf 0.78812320667433 0.63717243577652 0.12479476264687 178.490 > 5 7 Hf 0.28812320667433 0.36282756422348 0.62479476264687 178.490 > 7 8 Hf 0.78812320667433 0.36282756422348 0.62479476264687 178.490 > 7 9 Hf 0.46187679332567 0.86282756422348 0.87520523735313 178.490 > 1 10 Hf 0.96187679332567 0.86282756422348 0.87520523735313 178.490 > 1 11 Hf 0.46187679332567 0.13717243577652 0.37520523735313 178.490 > 3 12 Hf 0.96187679332567 0.13717243577652 0.37520523735313 178.490 > 3 13 Hf 0.03812320667433 0.13717243577652 0.12479476264687 178.490 > 5 14 Hf 0.53812320667433 0.13717243577652 0.12479476264687 178.490 > 5 15 Hf 0.03812320667433 0.86282756422348 0.62479476264687 178.490 > 7 16 Hf 0.53812320667433 0.86282756422348 0.62479476264687 178.490 > 7 17 I 0.21840800760300 0.38554237042192 0.37969759533426 126.904 > 17 18 I 0.71840800760300 0.38554237042192 0.37969759533426 126.904 > 17 19 I 0.08590396875203 0.11488065586651 0.37019861088002 126.904 > 19 20 I 0.58590396875203 0.11488065586651 0.37019861088002 126.904 > 19 21 I 0.41409603124797 0.11488065586651 0.12980138911998 126.904 > 21 22 I 0.91409603124797 0.11488065586651 0.12980138911998 126.904 > 21 23 I 0.34590600334479 0.12277432158795 0.36306021652065 126.904 > 23 24 I 0.84590600334479 0.12277432158795 0.36306021652065 126.904 > 23 25 I 0.15409399665521 0.12277432158795 0.13693978347935 126.904 > 25 26 I 0.65409399665521 0.12277432158795 0.13693978347935 126.904 > 25 27 I 0.41409603124797 0.88511934413349 0.62980138911998 126.904 > 27 28 I 0.91409603124797 0.88511934413349 0.62980138911998 126.904 > 27 29 I 0.27569744364738 0.86254139971980 0.11396656264600 126.904 > 29 30 I 0.77569744364738 0.86254139971980 0.11396656264600 126.904 > 29 31 I 0.28159199239700 0.38554237042192 0.12030240466574 126.904 > 31 32 I 0.78159199239700 0.38554237042192 0.12030240466574 126.904 > 31 33 I 0.15409399665521 0.87722567841205 0.63693978347935 126.904 > 33 34 I 0.65409399665521 0.87722567841205 0.63693978347935 126.904 > 33 35 I 0.34590600334479 0.87722567841205 0.86306021652065 126.904 > 35 36 I 0.84590600334479 0.87722567841205 0.86306021652065 126.904 > 35 37 I 0.27569744364738 0.13745860028020 0.61396656264600 126.904 > 37 38 I 0.77569744364738 0.13745860028020 0.61396656264600 126.904 > 37 39 I 0.22430255635262 0.86254139971980 0.38603343735400 126.904 > 39 40 I 0.72430255635262 0.86254139971980 0.38603343735400 126.904 > 39 41 I 0.28159199239700 0.61445762957809 0.62030240466574 126.904 > 41 42 I 0.78159199239700 0.61445762957809 0.62030240466574 126.904 > 41 43 I 0.22430255635262 0.13745860028020 0.88603343735400 126.904 > 43 44 I 0.72430255635262 0.13745860028020 0.88603343735400 126.904 > 43 45 I 0.21840800760300 0.61445762957809 0.87969759533426 126.904 > 45 46 I 0.71840800760300 0.61445762957809 0.87969759533426 126.904 > 45 47 I 0.08590396875203 0.88511934413349 0.87019861088002 126.904 > 47 48 I 0.58590396875203 0.88511934413349 0.87019861088002 126.904 > 47 49 I 0.46840800760300 0.88554237042191 0.37969759533426 126.904 > 17 50 I 0.96840800760300 0.88554237042191 0.37969759533426 126.904 > 17 51 I 0.33590396875203 0.61488065586651 0.37019861088002 126.904 > 19 52 I 0.83590396875203 0.61488065586651 0.37019861088002 126.904 > 19 53 I 0.16409603124797 0.61488065586651 0.12980138911998 126.904 > 21 54 I 0.66409603124797 0.61488065586651 0.12980138911998 126.904 > 21 55 I 0.09590600334479 0.62277432158795 0.36306021652065 126.904 > 23 56 I 0.59590600334479 0.62277432158795 0.36306021652065 126.904 > 23 57 I 0.40409399665521 0.62277432158795 0.13693978347935 126.904 > 25 58 I 0.90409399665521 0.62277432158795 0.13693978347935 126.904 > 25 59 I 0.16409603124797 0.38511934413349 0.62980138911998 126.904 > 27 60 I 0.66409603124797 0.38511934413349 0.62980138911998 126.904 > 27 61 I 0.02569744364738 0.36254139971980 0.11396656264600 126.904 > 29 62 I 0.52569744364738 0.36254139971980 0.11396656264600 126.904 > 29 63 I 0.03159199239700 0.88554237042191 0.12030240466574 126.904 > 31 64 I 0.53159199239700 0.88554237042191 0.12030240466574 126.904 > 31 65 I 0.40409399665521 0.37722567841205 0.63693978347935 126.904 > 33 66 I 0.90409399665521 0.37722567841205 0.63693978347935 126.904 > 33 67 I 0.09590600334479 0.37722567841205 0.86306021652065 126.904 > 35 68 I 0.59590600334479 0.37722567841205 0.86306021652065 126.904 > 35 69 I 0.02569744364738 0.63745860028020 0.61396656264600 126.904 > 37 70 I 0.52569744364738 0.63745860028020 0.61396656264600 126.904 > 37 71 I 0.47430255635262 0.36254139971980 0.38603343735400 126.904 > 39 72 I 0.97430255635262 0.36254139971980 0.38603343735400 126.904 > 39 73 I 0.03159199239700 0.11445762957809 0.62030240466574 126.904 > 41 74 I 0.53159199239700 0.11445762957809 0.62030240466574 126.904 > 41 75 I 0.47430255635262 0.63745860028020 0.88603343735400 126.904 > 43 76 I 0.97430255635262 0.63745860028020 0.88603343735400 126.904 > 43 77 I 0.46840800760300 0.11445762957809 0.87969759533426 126.904 > 45 78 I 0.96840800760300 0.11445762957809 0.87969759533426 126.904 > 45 79 I 0.33590396875203 0.38511934413349 0.87019861088002 126.904 > 47 80 I 0.83590396875203 0.38511934413349 0.87019861088002 126.904 > 47----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 5.1506154 0.0000000 -0.3564707 0.0000000 5.1119634 0.0000000 -0.3564705 0.0000000 5.2761470-------------------------- Born effective charges -------------------------- 1 Hf 3.9694834 -0.1347844 -0.7284413 -0.2860505 3.8783328 0.4664905 -0.6231180 0.6111384 4.2325777 2 Hf 3.9694834 0.1347844 -0.7284413 0.2860505 3.8783328 -0.4664905 -0.6231180 -0.6111384 4.2325777 3 Hf 3.9694834 -0.1347844 -0.7284413 -0.2860505 3.8783328 0.4664905 -0.6231180 0.6111384 4.2325777 4 Hf 3.9694834 0.1347844 -0.7284413 0.2860505 3.8783328 -0.4664905 -0.6231180 -0.6111384 4.2325777 5 I -0.2223056 -0.0362235 0.1425397 0.0815517 -1.2245348 0.4938041 0.0036933 0.6104308 -1.7653430 6 I -1.2635779 0.0524417 0.6043877 -0.0064502 -0.2089037 0.0715356 0.6000484 0.1093438 -1.7081698 7 I -1.2635779 -0.0524417 0.6043877 0.0064502 -0.2089037 -0.0715356 0.6000484 -0.1093438 -1.7081698 8 I -2.1921262 -0.1399366 -0.0779942 -0.0617954 -0.3002600 0.0711121 -0.0311807 0.1521685 -0.3882555 9 I -2.1921262 0.1399366 -0.0779942 0.0617954 -0.3002600 -0.0711121 -0.0311807 -0.1521685 -0.3882555 10 I -1.2635779 0.0524417 0.6043877 -0.0064502 -0.2089037 0.0715356 0.6000484 0.1093438 -1.7081698 11 I -0.2914737 0.0326789 0.0595082 0.1811637 -2.1446343 0.0887896 0.0505569 0.0111671 -0.3708095 12 I -0.2223056 0.0362235 0.1425397 -0.0815517 -1.2245348 -0.4938041 0.0036933 -0.6104308 -1.7653430 13 I -2.1921262 -0.1399366 -0.0779942 -0.0617954 -0.3002600 0.0711121 -0.0311807 0.1521685 -0.3882555 14 I -2.1921262 0.1399366 -0.0779942 0.0617954 -0.3002600 -0.0711121 -0.0311807 -0.1521685 -0.3882555 15 I -0.2914737 -0.0326789 0.0595082 -0.1811637 -2.1446343 -0.0887896 0.0505569 -0.0111671 -0.3708095 16 I -0.2914737 -0.0326789 0.0595082 -0.1811637 -2.1446343 -0.0887896 0.0505569 -0.0111671 -0.3708095 17 I -0.2223056 -0.0362235 0.1425397 0.0815517 -1.2245348 0.4938041 0.0036933 0.6104308 -1.7653430 18 I -0.2914737 0.0326789 0.0595082 0.1811637 -2.1446343 0.0887896 0.0505569 0.0111671 -0.3708095 19 I -0.2223056 0.0362235 0.1425397 -0.0815517 -1.2245348 -0.4938041 0.0036933 -0.6104308 -1.7653430 20 I -1.2635779 -0.0524417 0.6043877 0.0064502 -0.2089037 -0.0715356 0.6000484 -0.1093438 -1.7081698----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 6 6 4 ]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: 0.45, Number of G-points: 295, Lambda: 0.11Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/47) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 47Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.590 ( 0.000 0.000 0.000) 0.000 0.708 ( 0.000 0.000 0.000) 0.000 0.763 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.880 ( 0.000 0.000 0.000) 0.000 0.966 ( 0.000 0.000 0.000) 0.000 1.039 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.265 ( 0.000 0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.366 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 1.976 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 3.979 ( 0.000 0.000 0.000) 0.000 4.109 ( 0.000 0.000 0.000) 0.000 4.366 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 4.662 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 5.464 ( 0.000 0.000 0.000) 0.000 5.493 ( 0.000 0.000 0.000) 0.000 5.508 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.519 ( 0.000 0.000 0.000) 0.000 5.537 ( 0.000 0.000 0.000) 0.000 5.630 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/47) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.159 ( 5.932 -4.181 1.851) 7.490 0.185 ( 7.250 -7.377 -4.652) 11.341 0.301 ( 7.209 -9.055 7.359) 13.715 0.587 ( -0.915 -0.599 -0.401) 1.165 0.716 ( 0.055 -1.113 -0.452) 1.203 0.740 ( -1.099 1.028 -2.964) 3.324 0.774 ( 0.945 -0.708 -1.398) 1.830 0.862 ( -0.495 1.572 0.047) 1.649 0.896 ( 1.234 -1.400 -0.477) 1.926 0.955 ( -0.407 0.824 0.316) 0.972 1.044 ( -0.763 -1.049 0.776) 1.511 1.171 ( -0.591 2.086 0.135) 2.172 1.186 ( -0.306 -0.273 -0.895) 0.985 1.218 ( -1.136 -0.372 -0.105) 1.200 1.267 ( -0.031 0.609 1.172) 1.321 1.330 ( 0.255 0.622 0.882) 1.109 1.338 ( -0.879 0.152 1.420) 1.677 1.367 ( 0.712 0.232 -1.018) 1.264 1.403 ( 0.722 0.659 -1.115) 1.484 1.416 ( 0.550 -0.777 -0.557) 1.103 1.490 ( -0.034 -1.158 0.941) 1.492 1.557 ( 0.750 -0.239 -0.266) 0.831 1.588 ( 0.405 -0.087 0.063) 0.419 1.644 ( -0.188 -0.060 0.682) 0.710 1.654 ( 0.077 -0.799 0.552) 0.974 1.710 ( 1.048 0.198 -0.019) 1.067 1.924 ( 0.252 0.968 0.181) 1.017 1.956 ( -0.916 1.388 -0.774) 1.834 1.986 ( -0.516 -0.109 -0.511) 0.734 1.991 ( -0.964 0.634 0.286) 1.189 2.015 ( -0.629 -0.133 0.033) 0.644 2.080 ( -0.436 0.614 -0.431) 0.868 2.085 ( -0.326 0.249 -0.390) 0.566 2.105 ( 0.498 0.667 -0.308) 0.887 2.186 ( -0.300 0.201 -0.112) 0.378 2.207 ( -0.288 0.017 -0.308) 0.422 2.908 ( 0.750 -0.238 -0.778) 1.106 3.011 ( 0.252 0.173 0.244) 0.391 3.014 ( 0.046 0.257 -0.227) 0.346 3.050 ( -0.463 -0.778 -0.155) 0.919 3.239 ( -0.178 0.132 0.014) 0.222 3.308 ( 0.078 0.221 -0.131) 0.268 3.326 ( -0.003 -0.289 -1.107) 1.144 3.332 ( -0.412 0.188 1.145) 1.231 3.914 ( -0.274 0.412 -0.332) 0.596 3.957 ( -0.487 0.069 1.396) 1.480 3.995 ( -1.041 -1.298 -1.111) 2.001 4.130 ( 1.474 0.965 -0.970) 2.011 4.374 ( -0.809 -0.067 2.745) 2.863 4.614 ( 0.080 -0.276 0.022) 0.288 4.618 ( -1.698 0.244 -1.338) 2.175 4.689 ( -1.380 0.721 2.453) 2.906 5.296 ( 3.162 1.874 -0.639) 3.730 5.466 ( -1.310 0.879 0.011) 1.578 5.467 ( 0.841 0.638 -0.654) 1.242 5.489 ( -1.334 -0.320 0.196) 1.386 5.536 ( 0.993 0.491 0.042) 1.109 5.554 ( -1.044 -1.611 0.315) 1.945 5.583 ( -1.040 -4.046 -1.676) 4.501 5.922 ( 1.653 1.168 -3.119) 3.718======================= Grid point 2 (3/47) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.300 ( 4.137 -3.307 1.839) 5.607 0.333 ( 5.184 -4.869 -3.764) 8.046 0.538 ( 4.679 -5.600 5.120) 8.914 0.577 ( -0.849 -0.647 -0.472) 1.167 0.669 ( -1.521 1.844 -3.894) 4.569 0.742 ( 0.029 -1.606 0.308) 1.635 0.772 ( -0.675 0.559 -0.897) 1.254 0.839 ( 0.087 0.840 0.560) 1.013 0.934 ( 1.728 -1.157 -1.028) 2.319 0.946 ( 0.093 0.222 0.198) 0.312 1.056 ( -0.807 -1.427 0.863) 1.852 1.122 ( -0.869 2.753 -0.254) 2.898 1.180 ( -0.047 -0.270 -0.735) 0.784 1.205 ( -0.980 -0.221 -0.499) 1.122 1.259 ( -0.713 0.713 1.351) 1.686 1.335 ( 0.626 0.548 0.485) 0.963 1.340 ( -0.287 0.023 1.457) 1.485 1.363 ( 0.501 0.229 -1.647) 1.737 1.382 ( -0.250 1.021 -0.643) 1.232 1.439 ( 0.623 -0.878 -0.188) 1.093 1.513 ( 0.012 -1.074 0.606) 1.233 1.568 ( 0.690 -0.092 -0.310) 0.762 1.599 ( 0.481 -0.212 0.335) 0.623 1.646 ( -0.221 0.019 0.554) 0.596 1.673 ( 0.136 -0.846 0.467) 0.976 1.725 ( 1.204 0.108 -0.052) 1.210 1.915 ( 0.490 1.079 -0.225) 1.206 1.916 ( -0.870 1.365 -0.170) 1.627 1.969 ( -1.153 0.310 0.200) 1.211 1.975 ( -0.464 0.241 -0.198) 0.559 1.999 ( -0.916 0.519 -0.040) 1.053 2.057 ( -0.500 0.767 -0.572) 1.080 2.080 ( -0.014 -0.043 0.229) 0.233 2.098 ( 0.337 0.708 -0.653) 1.021 2.180 ( -0.017 0.168 0.157) 0.231 2.197 ( -0.571 0.081 -0.453) 0.734 2.917 ( 0.423 -0.284 -0.190) 0.544 3.007 ( 0.024 0.308 -0.207) 0.372 3.016 ( 0.301 0.129 0.234) 0.402 3.054 ( -0.156 -0.334 0.003) 0.369 3.234 ( -0.176 0.125 0.013) 0.216 3.304 ( -0.004 0.152 -0.269) 0.310 3.324 ( 0.147 -0.090 -0.621) 0.645 3.331 ( -0.356 0.173 0.978) 1.055 3.901 ( -0.253 0.378 -0.285) 0.537 3.960 ( -0.572 -0.028 1.644) 1.741 3.988 ( -0.260 -0.209 -1.160) 1.207 4.130 ( 0.473 0.283 -0.257) 0.609 4.383 ( 0.083 -0.172 0.688) 0.714 4.591 ( -0.869 -0.316 -0.533) 1.067 4.620 ( 0.159 0.025 -0.143) 0.215 4.659 ( -1.329 2.084 1.553) 2.919 5.311 ( 0.885 -0.036 -0.155) 0.899 5.436 ( -0.909 0.639 0.061) 1.113 5.466 ( -0.412 0.390 0.083) 0.573 5.488 ( 0.908 0.074 0.556) 1.068 5.533 ( -0.677 -0.051 -0.584) 0.895 5.569 ( 0.193 -0.577 1.648) 1.757 5.608 ( 0.134 -1.910 -2.260) 2.962 5.906 ( 0.238 0.780 -0.933) 1.239======================= Grid point 3 (4/47) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.365 ( 0.000 -0.000 0.000) 0.000 0.396 ( 0.000 -0.000 0.000) 0.000 0.593 ( 0.000 -0.000 0.000) 0.000 0.601 ( -0.000 0.000 -0.000) 0.000 0.638 ( 0.000 -0.000 0.000) 0.000 0.750 ( 0.000 -0.000 0.000) 0.000 0.759 ( -0.000 -0.000 0.000) 0.000 0.840 ( 0.000 -0.000 -0.000) 0.000 0.942 ( 0.000 -0.000 0.000) 0.000 0.957 ( -0.000 -0.000 0.000) 0.000 1.069 ( 0.000 -0.000 0.000) 0.000 1.086 ( 0.000 -0.000 0.000) 0.000 1.182 ( 0.000 -0.000 0.000) 0.000 1.195 ( 0.000 -0.000 0.000) 0.000 1.253 ( 0.000 -0.000 0.000) 0.000 1.336 ( 0.000 -0.000 0.000) 0.000 1.346 ( 0.000 -0.000 0.000) 0.000 1.355 ( 0.000 0.000 -0.000) 0.000 1.370 ( 0.000 -0.000 0.000) 0.000 1.450 ( 0.000 -0.000 0.000) 0.000 1.524 ( 0.000 -0.000 0.000) 0.000 1.573 ( 0.000 -0.000 0.000) 0.000 1.607 ( 0.000 -0.000 -0.000) 0.000 1.645 ( 0.000 -0.000 0.000) 0.000 1.682 ( 0.000 -0.000 0.000) 0.000 1.734 ( 0.000 -0.000 0.000) 0.000 1.897 ( 0.000 0.000 -0.000) 0.000 1.911 ( 0.000 -0.000 0.000) 0.000 1.958 ( 0.000 -0.000 0.000) 0.000 1.969 ( 0.000 -0.000 0.000) 0.000 1.986 ( 0.000 -0.000 0.000) 0.000 2.045 ( 0.000 -0.000 0.000) 0.000 2.086 ( 0.000 -0.000 0.000) 0.000 2.088 ( 0.000 0.000 -0.000) 0.000 2.183 ( 0.000 -0.000 0.000) 0.000 2.186 ( 0.000 -0.000 0.000) 0.000 2.922 ( 0.000 -0.000 0.000) 0.000 3.004 ( 0.000 -0.000 0.000) 0.000 3.018 ( 0.000 -0.000 0.000) 0.000 3.055 ( 0.000 -0.000 0.000) 0.000 3.232 ( 0.000 -0.000 0.000) 0.000 3.302 ( 0.000 -0.000 -0.000) 0.000 3.323 ( 0.000 -0.000 -0.000) 0.000 3.331 ( 0.000 -0.000 0.000) 0.000 3.895 ( 0.000 -0.000 0.000) 0.000 3.962 ( 0.000 -0.000 0.000) 0.000 3.982 ( 0.000 -0.000 -0.000) 0.000 4.131 ( 0.000 -0.000 0.000) 0.000 4.388 ( 0.000 -0.000 0.000) 0.000 4.591 ( 0.000 -0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.640 ( 0.000 -0.000 0.000) 0.000 5.316 ( 0.000 -0.000 0.000) 0.000 5.425 ( 0.000 -0.000 0.000) 0.000 5.459 ( 0.000 -0.000 0.000) 0.000 5.502 ( 0.000 -0.000 0.000) 0.000 5.521 ( -0.000 -0.000 -0.000) 0.000 5.586 ( 0.000 -0.000 -0.000) 0.000 5.611 ( 0.000 -0.000 0.000) 0.000 5.899 ( 0.000 -0.000 0.000) 0.000======================= Grid point 8 (5/47) =======================q-point: ( 0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.240 ( 11.187 -0.000 -5.550) 12.488 0.280 ( 6.592 -0.000 5.349) 8.489 0.412 ( 8.986 -0.000 7.307) 11.582 0.572 ( 0.040 -0.000 -0.894) 0.895 0.705 ( -0.952 0.000 -4.451) 4.552 0.707 ( 0.601 -0.000 -0.933) 1.110 0.776 ( 1.152 -0.000 -1.586) 1.960 0.876 ( 0.679 -0.000 -0.908) 1.134 0.907 ( 2.275 -0.000 -0.411) 2.312 0.949 ( -2.052 0.000 2.277) 3.065 1.029 ( -0.827 0.000 0.875) 1.204 1.167 ( -1.436 0.000 0.403) 1.491 1.183 ( 0.303 -0.000 -1.487) 1.518 1.192 ( -1.953 0.000 0.736) 2.087 1.280 ( -0.305 0.000 1.146) 1.186 1.335 ( -0.802 0.000 1.646) 1.831 1.346 ( 0.542 -0.000 0.593) 0.803 1.359 ( -0.303 0.000 -1.997) 2.020 1.409 ( 0.382 -0.000 -2.091) 2.126 1.427 ( 2.625 -0.000 -1.858) 3.216 1.490 ( -0.502 0.000 2.127) 2.185 1.571 ( 1.097 -0.000 0.401) 1.168 1.596 ( 0.740 -0.000 0.010) 0.740 1.647 ( -0.313 0.000 1.162) 1.203 1.656 ( 0.201 -0.000 0.992) 1.012 1.729 ( 1.259 -0.000 -0.211) 1.277 1.936 ( 0.359 -0.000 0.185) 0.404 1.956 ( -0.471 0.000 -1.302) 1.384 1.961 ( -1.320 0.000 0.204) 1.336 1.978 ( -1.981 0.000 0.661) 2.088 2.006 ( -0.634 0.000 -0.427) 0.764 2.074 ( -0.607 0.000 -0.629) 0.874 2.077 ( -0.440 0.000 -0.289) 0.527 2.111 ( 0.275 -0.000 -0.855) 0.898 2.182 ( -0.277 0.000 -0.073) 0.287 2.197 ( -0.570 0.000 -0.687) 0.893 2.914 ( 1.065 -0.000 -0.991) 1.455 3.019 ( 0.495 -0.000 -0.702) 0.860 3.021 ( 0.480 -0.000 0.593) 0.763 3.047 ( 0.394 -0.000 0.102) 0.407 3.237 ( -0.351 0.000 0.152) 0.383 3.313 ( -0.020 0.000 -0.188) 0.189 3.316 ( 0.291 -0.000 -0.867) 0.914 3.334 ( -0.625 0.000 1.146) 1.305 3.908 ( -0.531 0.000 -0.495) 0.726 3.957 ( -1.531 0.000 2.941) 3.316 3.978 ( 0.706 -0.000 -1.458) 1.620 4.140 ( 0.337 -0.000 -1.136) 1.185 4.384 ( -0.743 0.000 2.932) 3.024 4.579 ( -1.356 0.000 -1.441) 1.979 4.622 ( 0.756 -0.000 -0.004) 0.756 4.695 ( -2.231 0.000 3.200) 3.901 5.332 ( 0.520 -0.000 -1.732) 1.808 5.440 ( -2.256 0.000 0.870) 2.417 5.460 ( -1.894 0.000 -0.026) 1.894 5.494 ( 2.042 -0.000 1.057) 2.300 5.524 ( 1.008 -0.000 -0.940) 1.378 5.556 ( 0.678 -0.000 1.162) 1.345 5.572 ( 1.007 -0.000 -1.231) 1.590 5.903 ( -0.857 0.000 -3.291) 3.401======================= Grid point 9 (6/47) =======================q-point: ( 0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.364 ( 8.443 -1.276 -3.784) 9.340 0.397 ( 5.756 0.851 4.352) 7.266 0.554 ( 1.946 -0.224 1.849) 2.693 0.597 ( 3.789 -1.931 1.257) 4.435 0.652 ( -0.715 1.411 -3.499) 3.840 0.723 ( 0.912 -1.343 -1.042) 1.929 0.777 ( 0.508 0.730 -0.121) 0.898 0.869 ( 1.006 1.672 -0.011) 1.951 0.933 ( -1.785 -0.753 1.790) 2.637 0.952 ( 2.095 -0.235 0.037) 2.109 1.032 ( -0.561 -1.024 0.471) 1.259 1.139 ( -1.647 1.759 0.952) 2.591 1.166 ( 0.189 -0.258 -1.163) 1.206 1.190 ( -0.550 -0.665 0.376) 0.941 1.273 ( -0.447 0.825 0.887) 1.291 1.336 ( -1.000 -0.048 -0.985) 1.405 1.341 ( -0.367 -0.220 0.822) 0.926 1.350 ( 0.157 0.080 -0.966) 0.982 1.396 ( 0.788 0.840 -1.729) 2.078 1.448 ( 1.907 0.052 -1.290) 2.302 1.502 ( -0.675 -0.907 1.569) 1.934 1.585 ( 0.863 0.522 0.588) 1.167 1.607 ( 0.581 0.004 0.217) 0.620 1.649 ( -0.307 0.158 0.881) 0.947 1.671 ( 0.269 -0.503 0.900) 1.065 1.738 ( 0.354 0.167 -0.335) 0.515 1.920 ( -1.051 1.367 -0.540) 1.807 1.935 ( 0.294 0.957 -0.090) 1.005 1.954 ( -1.080 -0.864 -0.562) 1.493 1.961 ( -1.112 0.117 1.243) 1.672 1.991 ( -0.808 0.067 -0.386) 0.898 2.055 ( -0.483 0.523 -0.749) 1.033 2.074 ( -0.352 -0.435 0.042) 0.561 2.102 ( -0.057 0.482 -1.106) 1.208 2.180 ( -0.094 -0.130 0.105) 0.192 2.183 ( -0.648 -0.134 -0.747) 0.998 2.922 ( 0.806 -0.003 -0.584) 0.995 3.017 ( 0.524 0.606 -0.588) 0.994 3.028 ( 0.299 0.456 0.605) 0.815 3.054 ( 0.529 -0.035 -0.071) 0.535 3.233 ( -0.290 0.032 0.107) 0.311 3.307 ( 0.052 0.312 -0.192) 0.370 3.319 ( 0.332 -0.295 -0.906) 1.009 3.331 ( -0.777 0.008 0.962) 1.237 3.896 ( -0.455 0.042 -0.463) 0.650 3.958 ( -1.608 -0.240 3.001) 3.413 3.978 ( 0.609 -0.181 -1.638) 1.757 4.134 ( -0.056 0.149 -0.489) 0.515 4.392 ( -0.187 0.215 1.519) 1.546 4.563 ( -0.753 -0.875 -0.567) 1.287 4.630 ( 0.681 0.522 -0.068) 0.861 4.666 ( -2.463 0.981 1.292) 2.949 5.322 ( 0.300 0.564 -0.337) 0.722 5.423 ( -1.323 -0.336 0.291) 1.395 5.442 ( -1.583 -0.833 0.548) 1.871 5.509 ( 0.297 0.391 -1.722) 1.790 5.543 ( 1.486 1.013 2.603) 3.165 5.569 ( 0.133 -0.491 -2.227) 2.284 5.588 ( 0.893 -1.230 1.785) 2.345 5.871 ( -2.289 -1.403 -1.909) 3.294======================= Grid point 10 (7/47) =======================q-point: (-0.50 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.425 ( 3.066 2.832 -1.960) 4.611 0.456 ( 3.113 4.179 3.391) 6.217 0.574 ( -0.905 -0.523 0.130) 1.054 0.612 ( 2.108 0.339 -0.433) 2.178 0.662 ( 1.455 0.261 -0.737) 1.652 0.743 ( 0.505 -1.040 -0.562) 1.285 0.776 ( 0.734 0.886 0.596) 1.295 0.861 ( 1.018 1.835 -0.110) 2.101 0.924 ( -2.699 -0.811 2.403) 3.703 0.975 ( 1.422 1.080 -0.224) 1.799 1.046 ( -0.252 -1.673 -0.137) 1.698 1.104 ( -0.067 1.509 -0.077) 1.512 1.174 ( 0.048 -0.648 0.089) 0.655 1.202 ( 0.484 -0.590 1.098) 1.337 1.263 ( 0.036 0.671 0.032) 0.673 1.316 ( -1.394 -0.623 -0.553) 1.624 1.338 ( -0.018 0.056 -1.675) 1.676 1.343 ( -0.556 -0.086 0.474) 0.735 1.389 ( 1.024 0.853 -0.225) 1.352 1.460 ( 1.198 0.411 -0.822) 1.510 1.515 ( -0.656 -0.952 0.868) 1.445 1.587 ( 0.452 1.055 0.347) 1.199 1.609 ( -0.006 0.451 -0.085) 0.459 1.648 ( -0.065 0.168 0.388) 0.427 1.684 ( 0.101 -0.146 0.506) 0.536 1.729 ( -0.831 0.337 -0.086) 0.901 1.895 ( -0.212 0.153 -0.216) 0.340 1.917 ( -0.348 1.135 -0.174) 1.200 1.949 ( -0.911 -0.970 -0.275) 1.359 1.966 ( 0.453 -0.376 0.769) 0.969 1.985 ( 0.098 -0.364 -0.136) 0.400 2.043 ( -0.025 -0.133 -0.334) 0.361 2.078 ( -0.479 -0.660 0.357) 0.890 2.085 ( -0.292 0.377 -1.048) 1.152 2.172 ( -0.468 -0.361 -0.589) 0.834 2.190 ( 0.354 -0.434 0.287) 0.629 2.926 ( 0.368 0.234 -0.345) 0.556 3.012 ( 0.478 0.570 -0.223) 0.777 3.025 ( 0.011 0.731 0.285) 0.785 3.061 ( 0.613 0.150 -0.092) 0.638 3.231 ( -0.092 -0.109 0.045) 0.149 3.304 ( -0.011 0.109 0.174) 0.206 3.321 ( 0.423 -0.230 -0.930) 1.047 3.327 ( -0.631 -0.123 0.520) 0.827 3.891 ( -0.165 -0.296 -0.187) 0.388 3.958 ( -1.010 -0.173 1.178) 1.562 3.982 ( 0.580 -0.441 -0.421) 0.842 4.128 ( -0.313 0.023 -0.184) 0.364 4.392 ( -0.234 0.400 0.764) 0.893 4.574 ( -0.140 -1.559 0.063) 1.567 4.616 ( -0.609 0.636 -0.137) 0.891 4.644 ( 0.088 0.475 -0.149) 0.506 5.319 ( -0.243 0.228 0.283) 0.437 5.419 ( -0.355 -0.683 -0.228) 0.803 5.444 ( -0.340 -0.780 0.564) 1.021 5.486 ( -1.117 0.160 -0.965) 1.485 5.550 ( 0.163 0.545 -0.745) 0.937 5.572 ( 1.701 0.301 -0.430) 1.780 5.628 ( 0.315 -0.558 2.655) 2.731 5.853 ( -2.774 -2.586 -0.960) 3.912======================= Grid point 11 (8/47) =======================q-point: (-0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.347 ( -0.947 7.066 -0.873) 7.183 0.413 ( -0.690 7.497 3.880) 8.469 0.531 ( -1.596 5.002 -2.952) 6.023 0.623 ( 1.293 1.863 0.009) 2.268 0.692 ( 1.610 -1.589 2.302) 3.227 0.755 ( 0.184 0.388 -0.599) 0.737 0.790 ( 2.104 -0.302 -0.533) 2.192 0.841 ( 0.274 1.480 -0.478) 1.579 0.918 ( -2.480 -1.394 2.187) 3.589 0.955 ( -0.161 2.516 0.095) 2.523 1.069 ( 0.365 -0.862 -0.715) 1.178 1.099 ( 0.381 -1.003 0.082) 1.076 1.184 ( 0.300 -0.312 0.497) 0.659 1.229 ( 0.981 -0.102 1.179) 1.537 1.255 ( 0.049 0.063 -0.834) 0.838 1.306 ( -1.290 -0.940 -0.444) 1.656 1.330 ( 0.542 -0.287 -1.506) 1.626 1.344 ( -0.880 -0.996 0.570) 1.446 1.394 ( 0.720 0.513 0.414) 0.976 1.455 ( 0.402 1.332 -0.407) 1.450 1.518 ( -0.392 0.026 0.186) 0.434 1.576 ( 0.073 1.172 0.348) 1.224 1.596 ( -0.302 0.602 -0.362) 0.765 1.647 ( 0.098 0.179 -0.052) 0.210 1.683 ( -0.012 0.755 0.043) 0.756 1.709 ( -1.071 0.301 0.050) 1.114 1.900 ( -0.390 0.081 -0.018) 0.398 1.912 ( 0.996 -1.380 0.356) 1.739 1.952 ( -0.947 -1.476 -0.426) 1.805 1.987 ( 0.936 -0.362 0.315) 1.052 2.001 ( 0.635 -0.997 -0.066) 1.184 2.054 ( 0.242 -0.992 0.251) 1.051 2.075 ( -0.039 -0.249 -0.494) 0.554 2.083 ( -0.572 -0.755 0.323) 1.001 2.173 ( -0.020 -0.633 -0.240) 0.678 2.202 ( 0.290 -0.373 0.197) 0.512 2.921 ( 0.024 0.527 -0.138) 0.545 3.012 ( 0.325 0.326 0.037) 0.462 3.015 ( -0.097 0.511 0.024) 0.521 3.066 ( 0.625 0.341 0.019) 0.712 3.233 ( 0.048 -0.244 0.024) 0.249 3.306 ( 0.004 -0.065 0.291) 0.298 3.324 ( 0.466 -0.280 -1.437) 1.536 3.325 ( -0.415 -0.174 1.036) 1.129 3.897 ( 0.077 -0.658 0.082) 0.668 3.953 ( -0.274 -0.164 -0.308) 0.444 3.999 ( 0.573 -0.614 0.514) 0.984 4.121 ( -0.491 0.044 -0.043) 0.495 4.386 ( -0.204 0.570 0.201) 0.638 4.591 ( -0.024 -1.168 0.063) 1.170 4.622 ( 0.465 -0.869 0.059) 0.988 4.640 ( 0.326 -0.422 -0.579) 0.787 5.307 ( -0.713 0.920 0.115) 1.169 5.429 ( -0.542 -1.724 -0.372) 1.845 5.452 ( 0.233 -0.125 0.259) 0.370 5.475 ( -0.239 -0.618 -0.167) 0.683 5.539 ( -0.126 0.293 -0.674) 0.746 5.591 ( 2.346 1.062 -0.436) 2.612 5.643 ( -0.393 0.527 2.171) 2.269 5.855 ( -2.294 -3.330 -0.365) 4.060======================= Grid point 12 (9/47) =======================q-point: (-0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.225 ( -0.000 7.938 0.000) 7.938 0.298 ( -0.000 9.722 0.000) 9.722 0.371 ( -0.000 11.397 0.000) 11.397 0.612 ( -0.000 1.403 0.000) 1.403 0.737 ( -0.000 1.559 0.000) 1.559 0.740 ( 0.000 -1.759 -0.000) 1.759 0.791 ( -0.000 1.585 0.000) 1.585 0.847 ( 0.000 -1.432 -0.000) 1.432 0.916 ( -0.000 2.361 0.000) 2.361 0.933 ( 0.000 -1.967 -0.000) 1.967 1.062 ( -0.000 1.117 0.000) 1.117 1.138 ( 0.000 -2.993 -0.000) 2.993 1.192 ( 0.000 -0.072 -0.000) 0.072 1.237 ( -0.000 0.726 0.000) 0.726 1.255 ( 0.000 -0.447 -0.000) 0.447 1.308 ( 0.000 -1.254 -0.000) 1.254 1.338 ( 0.000 -0.356 -0.000) 0.356 1.352 ( 0.000 -1.021 -0.000) 1.021 1.398 ( 0.000 -0.229 -0.000) 0.229 1.434 ( -0.000 1.632 0.000) 1.632 1.506 ( -0.000 1.248 0.000) 1.248 1.562 ( -0.000 0.950 0.000) 0.950 1.587 ( -0.000 0.197 0.000) 0.197 1.645 ( -0.000 0.182 0.000) 0.182 1.667 ( -0.000 1.213 0.000) 1.213 1.699 ( 0.000 -0.138 -0.000) 0.138 1.905 ( 0.000 -1.032 -0.000) 1.032 1.953 ( 0.000 -1.455 -0.000) 1.455 1.958 ( 0.000 -1.900 -0.000) 1.900 2.002 ( 0.000 -0.380 -0.000) 0.380 2.018 ( 0.000 -0.590 -0.000) 0.590 2.072 ( 0.000 -1.014 -0.000) 1.014 2.086 ( 0.000 -1.079 -0.000) 1.079 2.087 ( 0.000 -0.445 -0.000) 0.445 2.182 ( 0.000 -0.656 -0.000) 0.656 2.209 ( 0.000 -0.154 -0.000) 0.154 2.912 ( -0.000 0.597 0.000) 0.597 3.008 ( -0.000 0.165 0.000) 0.165 3.014 ( 0.000 -0.046 -0.000) 0.046 3.067 ( -0.000 0.391 0.000) 0.391 3.238 ( 0.000 -0.244 -0.000) 0.244 3.308 ( 0.000 -0.015 -0.000) 0.015 3.326 ( 0.000 -0.308 -0.000) 0.308 3.331 ( 0.000 -0.285 -0.000) 0.285 3.909 ( 0.000 -0.716 -0.000) 0.716 3.952 ( 0.000 -0.198 -0.000) 0.198 4.017 ( 0.000 -0.592 -0.000) 0.592 4.113 ( -0.000 0.264 0.000) 0.264 4.376 ( -0.000 0.594 0.000) 0.594 4.615 ( 0.000 -1.760 -0.000) 1.760 4.620 ( -0.000 0.625 0.000) 0.625 4.671 ( 0.000 -2.518 -0.000) 2.518 5.278 ( -0.000 1.809 0.000) 1.809 5.442 ( 0.000 -1.357 -0.000) 1.357 5.476 ( 0.000 -0.472 -0.000) 0.472 5.478 ( 0.000 -1.749 -0.000) 1.749 5.529 ( -0.000 0.596 0.000) 0.596 5.583 ( -0.000 2.086 0.000) 2.086 5.646 ( -0.000 0.486 0.000) 0.486 5.878 ( 0.000 -2.748 -0.000) 2.748======================= Grid point 15 (10/47) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 47Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.450 ( 7.519 -0.000 -3.219) 8.179 0.501 ( 4.165 -0.000 3.891) 5.700 0.609 ( 2.858 -0.000 -0.978) 3.020 0.622 ( 1.188 -0.000 1.429) 1.858 0.632 ( 0.226 -0.000 -3.025) 3.034 0.725 ( 1.569 -0.000 -0.722) 1.728 0.794 ( -0.139 0.000 1.376) 1.383 0.903 ( 1.771 -0.000 -0.384) 1.813 0.904 ( -3.445 0.000 3.269) 4.749 0.989 ( 3.158 -0.000 -0.307) 3.173 1.021 ( -0.417 0.000 0.276) 0.500 1.136 ( -1.898 0.000 2.141) 2.862 1.171 ( 1.327 -0.000 -2.940) 3.225 1.175 ( -0.746 0.000 2.438) 2.550 1.273 ( -0.622 0.000 -0.109) 0.632 1.308 ( -0.785 0.000 -2.219) 2.354 1.341 ( -0.908 0.000 -0.556) 1.065 1.349 ( 0.174 -0.000 1.392) 1.403 1.406 ( 2.024 -0.000 -2.268) 3.040 1.467 ( 1.727 -0.000 -1.361) 2.199 1.493 ( -1.369 0.000 2.121) 2.525 1.606 ( 0.556 -0.000 0.811) 0.983 1.616 ( 0.305 -0.000 0.261) 0.402 1.651 ( -0.245 0.000 0.646) 0.691 1.678 ( 0.247 -0.000 0.858) 0.893 1.736 ( -0.372 0.000 -0.396) 0.543 1.910 ( -1.536 0.000 -0.176) 1.546 1.924 ( -0.900 0.000 -1.081) 1.407 1.944 ( -0.033 0.000 -0.087) 0.093 1.961 ( -0.411 0.000 1.571) 1.624 1.978 ( -0.400 0.000 -0.336) 0.522 2.045 ( -0.588 0.000 -1.043) 1.198 2.065 ( -0.409 0.000 0.258) 0.483 2.094 ( -0.285 0.000 -1.339) 1.369 2.166 ( -0.654 0.000 -0.835) 1.060 2.181 ( 0.108 -0.000 0.268) 0.289 2.929 ( 0.679 -0.000 -0.560) 0.880 3.025 ( 0.512 -0.000 -0.626) 0.808 3.040 ( 0.122 -0.000 0.637) 0.648 3.063 ( 0.713 -0.000 -0.141) 0.727 3.229 ( -0.259 0.000 0.102) 0.278 3.307 ( -0.247 0.000 -0.104) 0.268 3.316 ( 0.706 -0.000 -1.232) 1.420 3.325 ( -0.971 0.000 0.934) 1.347 3.886 ( -0.369 0.000 -0.438) 0.572 3.953 ( -1.727 0.000 2.937) 3.407 3.975 ( 0.730 -0.000 -1.570) 1.731 4.129 ( -0.312 0.000 -0.377) 0.490 4.400 ( -0.347 0.000 1.309) 1.354 4.548 ( -0.203 0.000 0.152) 0.253 4.637 ( -2.648 0.000 -0.012) 2.648 4.647 ( 0.920 -0.000 -0.165) 0.934 5.323 ( -0.537 0.000 -0.210) 0.577 5.399 ( -1.955 0.000 0.816) 2.118 5.437 ( 1.319 -0.000 0.455) 1.395 5.493 ( -0.941 0.000 -1.172) 1.503 5.549 ( 0.007 -0.000 -2.700) 2.700 5.597 ( 0.542 -0.000 1.534) 1.627 5.604 ( 1.549 -0.000 3.553) 3.876 5.802 ( -3.427 0.000 -2.089) 4.013======================= Grid point 16 (11/47) =======================q-point: (-0.50 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.497 ( 3.092 2.833 -2.008) 4.649 0.571 ( 2.585 1.650 2.331) 3.852 0.576 ( -0.211 1.778 0.065) 1.792 0.641 ( 1.040 -0.381 -0.172) 1.121 0.667 ( 1.961 -1.071 -1.014) 2.454 0.740 ( 0.939 -0.040 -0.783) 1.223 0.791 ( -0.720 0.067 1.117) 1.331 0.885 ( -2.592 -0.858 2.158) 3.480 0.908 ( 1.030 2.044 -0.160) 2.295 1.017 ( 1.765 1.053 -0.294) 2.076 1.025 ( 0.021 -0.419 0.279) 0.504 1.118 ( -0.704 0.910 0.489) 1.250 1.172 ( 0.441 -0.301 0.411) 0.674 1.199 ( 0.354 -1.503 0.736) 1.711 1.260 ( -0.660 0.154 -0.662) 0.947 1.286 ( -0.846 -0.309 -1.022) 1.362 1.325 ( -0.626 -0.164 -0.587) 0.874 1.353 ( 0.132 0.985 0.619) 1.171 1.419 ( 1.981 0.887 -1.092) 2.430 1.476 ( 0.984 0.225 -0.714) 1.236 1.494 ( -1.259 -0.972 1.367) 2.097 1.610 ( 0.320 0.835 0.345) 0.958 1.616 ( -0.072 0.472 0.082) 0.485 1.651 ( -0.071 0.092 0.284) 0.307 1.686 ( 0.047 -0.156 0.459) 0.487 1.724 ( -0.457 0.447 -0.079) 0.644 1.892 ( -0.150 0.010 -0.122) 0.193 1.911 ( -1.091 -0.731 -0.464) 1.393 1.933 ( -0.329 0.955 -0.122) 1.018 1.971 ( 0.277 -0.389 0.818) 0.947 1.979 ( 0.098 -0.522 0.004) 0.531 2.032 ( -0.431 -0.451 -0.774) 0.994 2.065 ( -0.462 -0.457 0.319) 0.724 2.079 ( -0.159 0.372 -0.969) 1.050 2.156 ( -0.307 -0.359 -0.473) 0.668 2.188 ( 0.174 -0.474 0.208) 0.546 2.932 ( 0.309 0.195 -0.311) 0.480 3.024 ( 0.335 0.400 -0.267) 0.586 3.039 ( 0.037 0.751 0.332) 0.822 3.070 ( 0.518 0.033 -0.093) 0.528 3.228 ( -0.103 -0.111 0.045) 0.158 3.304 ( -0.181 -0.080 0.022) 0.199 3.318 ( 0.809 -0.132 -1.956) 2.121 3.320 ( -0.955 -0.159 1.632) 1.897 3.882 ( -0.129 -0.299 -0.197) 0.381 3.949 ( -0.994 -0.104 1.145) 1.520 3.980 ( 0.485 -0.501 -0.445) 0.827 4.122 ( -0.272 0.003 -0.168) 0.320 4.400 ( -0.279 0.355 0.663) 0.802 4.558 ( 0.160 -0.842 0.752) 1.140 4.602 ( -1.268 -0.066 -0.853) 1.529 4.654 ( 0.436 0.402 -0.164) 0.615 5.314 ( -0.583 -0.200 0.080) 0.622 5.382 ( -1.613 -1.109 -0.199) 1.967 5.468 ( 1.779 0.973 0.307) 2.051 5.477 ( 0.117 0.466 0.623) 0.787 5.534 ( 0.090 -0.474 -2.033) 2.090 5.610 ( 0.584 -0.044 0.613) 0.848 5.639 ( 0.094 0.018 2.238) 2.240 5.761 ( -2.954 -2.590 -1.330) 4.148======================= Grid point 17 (12/47) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 47Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.433 ( -0.000 6.396 0.000) 6.396 0.521 ( -0.000 5.491 0.000) 5.491 0.580 ( -0.000 2.967 0.000) 2.967 0.647 ( -0.000 0.495 0.000) 0.495 0.692 ( 0.000 -1.133 -0.000) 1.133 0.750 ( 0.000 -0.797 -0.000) 0.797 0.798 ( 0.000 -0.694 -0.000) 0.694 0.876 ( -0.000 2.977 0.000) 2.977 0.885 ( 0.000 -1.000 -0.000) 1.000 0.997 ( -0.000 2.985 0.000) 2.985 1.042 ( 0.000 -1.970 -0.000) 1.970 1.105 ( -0.000 0.726 0.000) 0.726 1.184 ( 0.000 -0.474 -0.000) 0.474 1.232 ( 0.000 -1.588 -0.000) 1.588 1.247 ( -0.000 0.020 0.000) 0.020 1.282 ( 0.000 -0.516 -0.000) 0.516 1.324 ( 0.000 -0.527 -0.000) 0.527 1.338 ( -0.000 0.999 0.000) 0.999 1.414 ( -0.000 1.154 0.000) 1.154 1.474 ( -0.000 0.904 0.000) 0.904 1.505 ( 0.000 -1.223 -0.000) 1.223 1.598 ( -0.000 1.326 0.000) 1.326 1.604 ( -0.000 0.934 0.000) 0.934 1.651 ( -0.000 0.163 0.000) 0.163 1.689 ( -0.000 0.081 0.000) 0.081 1.711 ( -0.000 0.869 0.000) 0.869 1.904 ( -0.000 0.215 0.000) 0.215 1.909 ( 0.000 -1.341 -0.000) 1.341 1.917 ( 0.000 -0.094 -0.000) 0.094 1.987 ( 0.000 -0.769 -0.000) 0.769 1.990 ( 0.000 -0.887 -0.000) 0.887 2.039 ( 0.000 -1.176 -0.000) 1.176 2.070 ( 0.000 -0.626 -0.000) 0.626 2.071 ( -0.000 0.102 0.000) 0.102 2.161 ( 0.000 -0.740 -0.000) 0.740 2.198 ( 0.000 -0.573 -0.000) 0.573 2.928 ( -0.000 0.438 0.000) 0.438 3.020 ( -0.000 0.413 0.000) 0.413 3.027 ( -0.000 1.054 0.000) 1.054 3.074 ( -0.000 0.077 0.000) 0.077 3.230 ( 0.000 -0.244 -0.000) 0.244 3.305 ( 0.000 -0.186 -0.000) 0.186 3.318 ( 0.000 -0.226 -0.000) 0.226 3.323 ( 0.000 -0.259 -0.000) 0.259 3.888 ( 0.000 -0.633 -0.000) 0.633 3.947 ( 0.000 -0.150 -0.000) 0.150 3.993 ( 0.000 -0.924 -0.000) 0.924 4.119 ( -0.000 0.091 0.000) 0.091 4.393 ( -0.000 0.566 0.000) 0.566 4.574 ( 0.000 -0.926 -0.000) 0.926 4.604 ( 0.000 -1.569 -0.000) 1.569 4.647 ( -0.000 0.774 0.000) 0.774 5.312 ( -0.000 0.226 0.000) 0.226 5.392 ( 0.000 -2.002 -0.000) 2.002 5.456 ( -0.000 0.691 0.000) 0.691 5.479 ( -0.000 0.806 0.000) 0.806 5.536 ( 0.000 -0.237 -0.000) 0.237 5.632 ( -0.000 1.332 0.000) 1.332 5.634 ( 0.000 -1.329 -0.000) 1.329 5.780 ( 0.000 -3.768 -0.000) 3.768======================= Grid point 23 (13/47) =======================q-point: (-0.50 0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.540 ( 0.000 -0.000 -0.000) 0.000 0.592 ( 0.000 -0.000 -0.000) 0.000 0.603 ( 0.000 -0.000 -0.000) 0.000 0.632 ( 0.000 -0.000 -0.000) 0.000 0.679 ( 0.000 -0.000 -0.000) 0.000 0.748 ( 0.000 -0.000 -0.000) 0.000 0.785 ( 0.000 -0.000 -0.000) 0.000 0.865 ( 0.000 -0.000 -0.000) 0.000 0.933 ( 0.000 -0.000 -0.000) 0.000 1.018 ( 0.000 -0.000 -0.000) 0.000 1.049 ( 0.000 -0.000 -0.000) 0.000 1.118 ( 0.000 -0.000 -0.000) 0.000 1.178 ( -0.000 0.000 0.000) 0.000 1.190 ( 0.000 -0.000 -0.000) 0.000 1.253 ( 0.000 -0.000 -0.000) 0.000 1.273 ( 0.000 -0.000 -0.000) 0.000 1.315 ( 0.000 -0.000 -0.000) 0.000 1.366 ( 0.000 -0.000 -0.000) 0.000 1.441 ( 0.000 -0.000 -0.000) 0.000 1.480 ( 0.000 -0.000 -0.000) 0.000 1.482 ( 0.000 -0.000 -0.000) 0.000 1.619 ( 0.000 -0.000 -0.000) 0.000 1.619 ( 0.000 -0.000 0.000) 0.000 1.652 ( 0.000 -0.000 -0.000) 0.000 1.688 ( 0.000 -0.000 -0.000) 0.000 1.725 ( 0.000 -0.000 -0.000) 0.000 1.890 ( 0.000 -0.000 -0.000) 0.000 1.895 ( 0.000 -0.000 -0.000) 0.000 1.939 ( 0.000 -0.000 -0.000) 0.000 1.975 ( 0.000 -0.000 -0.000) 0.000 1.975 ( -0.000 0.000 0.000) 0.000 2.019 ( 0.000 -0.000 -0.000) 0.000 2.059 ( -0.000 0.000 0.000) 0.000 2.077 ( 0.000 -0.000 -0.000) 0.000 2.150 ( 0.000 -0.000 -0.000) 0.000 2.186 ( -0.000 0.000 0.000) 0.000 2.934 ( 0.000 -0.000 -0.000) 0.000 3.028 ( 0.000 -0.000 -0.000) 0.000 3.047 ( 0.000 -0.000 -0.000) 0.000 3.074 ( 0.000 -0.000 -0.000) 0.000 3.226 ( 0.000 -0.000 -0.000) 0.000 3.301 ( 0.000 -0.000 -0.000) 0.000 3.314 ( 0.000 -0.000 -0.000) 0.000 3.318 ( 0.000 -0.000 -0.000) 0.000 3.878 ( 0.000 -0.000 -0.000) 0.000 3.945 ( 0.000 -0.000 -0.000) 0.000 3.978 ( 0.000 -0.000 -0.000) 0.000 4.120 ( 0.000 -0.000 -0.000) 0.000 4.403 ( 0.000 -0.000 -0.000) 0.000 4.562 ( 0.000 -0.000 -0.000) 0.000 4.582 ( 0.000 -0.000 -0.000) 0.000 4.660 ( 0.000 -0.000 -0.000) 0.000 5.307 ( 0.000 -0.000 -0.000) 0.000 5.360 ( 0.000 -0.000 -0.000) 0.000 5.483 ( 0.000 -0.000 -0.000) 0.000 5.512 ( -0.000 0.000 0.000) 0.000 5.517 ( 0.000 -0.000 -0.000) 0.000 5.601 ( 0.000 -0.000 -0.000) 0.000 5.654 ( 0.000 -0.000 -0.000) 0.000 5.711 ( 0.000 -0.000 -0.000) 0.000======================= Grid point 39 (14/47) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.228 ( 2.360 -0.000 10.616) 10.875 0.229 ( -0.094 0.000 10.121) 10.121 0.326 ( -6.771 0.000 13.187) 14.823 0.602 ( -1.486 0.000 0.803) 1.689 0.663 ( 0.051 -0.000 -2.899) 2.899 0.676 ( -0.271 0.000 -7.297) 7.302 0.750 ( 0.648 -0.000 -3.644) 3.702 0.833 ( -0.112 0.000 -0.406) 0.421 0.853 ( 0.546 -0.000 -1.828) 1.908 0.924 ( 3.039 -0.000 -4.628) 5.536 1.100 ( -1.710 0.000 3.528) 3.920 1.165 ( -0.363 0.000 -0.321) 0.485 1.219 ( -0.944 0.000 0.866) 1.282 1.222 ( 0.351 -0.000 -0.149) 0.381 1.272 ( 1.296 -0.000 0.464) 1.377 1.301 ( 1.348 -0.000 -1.126) 1.756 1.323 ( 1.529 -0.000 -2.539) 2.964 1.353 ( 0.141 -0.000 -1.222) 1.230 1.407 ( -0.050 0.000 -0.206) 0.212 1.409 ( -1.306 0.000 0.580) 1.429 1.508 ( -0.109 0.000 -0.210) 0.237 1.543 ( 1.164 -0.000 -1.865) 2.198 1.626 ( -1.778 0.000 3.171) 3.636 1.694 ( 0.070 -0.000 0.820) 0.823 1.705 ( -2.007 0.000 5.229) 5.601 1.738 ( -2.038 0.000 4.771) 5.188 1.922 ( 0.677 -0.000 -1.126) 1.313 1.952 ( -0.288 0.000 -2.393) 2.410 1.988 ( 0.347 -0.000 0.454) 0.571 2.011 ( -0.015 0.000 0.434) 0.434 2.016 ( -0.300 0.000 0.314) 0.434 2.063 ( 0.235 -0.000 -1.055) 1.081 2.099 ( -0.054 0.000 -1.652) 1.653 2.125 ( 0.125 -0.000 -2.416) 2.419 2.178 ( -0.205 0.000 -1.707) 1.719 2.182 ( 0.189 -0.000 -0.597) 0.626 2.995 ( -3.875 0.000 0.591) 3.920 3.007 ( 0.524 -0.000 -0.139) 0.542 3.013 ( -0.323 0.000 -0.212) 0.386 3.034 ( 0.585 -0.000 -0.493) 0.765 3.249 ( 0.063 -0.000 0.733) 0.736 3.298 ( 0.427 -0.000 -1.237) 1.309 3.327 ( -0.592 0.000 1.444) 1.560 3.351 ( 0.126 -0.000 0.786) 0.796 3.925 ( -0.597 0.000 0.359) 0.697 3.934 ( 1.521 -0.000 -0.540) 1.614 4.028 ( -1.415 0.000 2.732) 3.077 4.103 ( 0.216 -0.000 -0.622) 0.658 4.598 ( 0.707 -0.000 -0.942) 1.178 4.599 ( -0.919 0.000 -1.678) 1.913 4.737 ( 3.087 -0.000 4.152) 5.174 4.902 ( -20.701 0.000 -2.408) 20.841 5.270 ( -0.657 0.000 2.202) 2.298 5.409 ( 2.117 -0.000 -3.411) 4.015 5.497 ( -0.092 0.000 0.392) 0.402 5.511 ( -3.315 0.000 0.028) 3.315 5.518 ( 1.901 -0.000 -0.015) 1.901 5.533 ( 1.857 -0.000 -0.374) 1.895 5.554 ( -1.761 0.000 2.563) 3.110 5.652 ( 8.431 -0.000 -1.603) 8.582======================= Grid point 40 (15/47) =======================q-point: ( 0.17 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.286 ( -2.592 -1.534 9.546) 10.010 0.307 ( 2.361 -0.571 8.884) 9.210 0.474 ( 4.422 -5.069 6.378) 9.269 0.562 ( -1.841 -0.520 -4.067) 4.495 0.638 ( -0.242 0.144 -1.692) 1.715 0.659 ( 1.019 -1.689 -3.848) 4.323 0.744 ( 1.260 -0.774 -3.030) 3.372 0.838 ( 1.027 -0.118 0.408) 1.112 0.864 ( 1.890 -0.892 -2.086) 2.953 0.942 ( 2.626 -0.222 -2.768) 3.822 1.098 ( -1.955 -0.349 3.023) 3.617 1.153 ( -0.956 0.002 -0.553) 1.104 1.204 ( -1.646 0.945 1.522) 2.433 1.218 ( -0.436 0.428 0.294) 0.679 1.280 ( 0.775 0.892 -1.012) 1.556 1.313 ( 0.874 0.214 -1.575) 1.814 1.317 ( 1.164 0.140 -1.959) 2.283 1.342 ( 0.323 0.394 -1.279) 1.376 1.386 ( -0.835 0.734 0.189) 1.128 1.409 ( -0.343 -0.737 -0.131) 0.823 1.507 ( 0.380 0.370 0.020) 0.530 1.553 ( 1.777 -0.148 -1.459) 2.304 1.626 ( -1.599 -0.057 3.767) 4.093 1.697 ( -0.211 0.257 0.797) 0.863 1.711 ( -1.647 -0.026 4.356) 4.657 1.751 ( -1.526 -0.129 5.286) 5.503 1.914 ( 0.729 1.174 -1.689) 2.182 1.930 ( 0.020 0.524 -1.886) 1.958 1.990 ( -0.682 0.312 0.898) 1.170 1.995 ( -0.778 1.022 0.328) 1.326 2.011 ( -0.746 0.030 -0.074) 0.750 2.053 ( -0.293 0.308 -0.781) 0.889 2.081 ( 0.071 0.111 -1.998) 2.003 2.099 ( -0.600 0.859 -0.687) 1.253 2.165 ( 0.314 0.220 -1.772) 1.813 2.179 ( 0.048 -0.014 -0.721) 0.722 2.951 ( -2.449 0.298 2.501) 3.513 3.007 ( -0.209 0.094 -0.227) 0.322 3.013 ( 0.736 0.358 -0.036) 0.819 3.042 ( 0.368 -0.395 -0.544) 0.766 3.246 ( -0.425 0.478 0.734) 0.974 3.289 ( 0.164 0.344 -1.586) 1.631 3.328 ( -0.600 0.004 1.243) 1.380 3.357 ( -0.107 0.038 0.674) 0.684 3.906 ( -0.787 0.720 -0.108) 1.072 3.946 ( 0.988 0.472 -0.833) 1.376 4.031 ( -1.621 -0.404 2.631) 3.116 4.110 ( 0.976 -0.231 -0.748) 1.251 4.539 ( -5.808 4.234 4.054) 8.252 4.604 ( -0.171 -0.371 -0.539) 0.676 4.613 ( -5.742 0.937 2.094) 6.183 4.759 ( -1.118 3.721 3.426) 5.180 5.303 ( 0.907 -0.280 1.401) 1.692 5.432 ( 2.895 -0.382 -2.414) 3.789 5.467 ( -1.537 0.675 0.354) 1.716 5.497 ( -1.569 -0.780 0.355) 1.788 5.529 ( 1.137 0.961 -0.551) 1.587 5.560 ( 1.266 -0.942 0.087) 1.580 5.581 ( -1.809 -2.606 1.317) 3.435 5.787 ( 6.569 -3.525 -5.969) 9.551======================= Grid point 41 (16/47) =======================q-point: ( 0.33 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.355 ( 1.701 -2.157 3.182) 4.203 0.403 ( 1.229 -0.783 6.001) 6.176 0.532 ( 1.071 -2.111 -3.217) 3.994 0.601 ( 2.220 -1.136 -0.627) 2.572 0.623 ( -1.480 -0.121 0.966) 1.772 0.691 ( 1.055 -2.296 -1.059) 2.740 0.762 ( 1.474 -1.026 -1.352) 2.248 0.867 ( 1.077 -0.660 1.284) 1.801 0.894 ( 2.222 -0.724 -1.719) 2.901 0.956 ( 0.935 0.591 0.111) 1.112 1.100 ( -2.031 -1.107 2.437) 3.360 1.128 ( -0.906 1.517 0.180) 1.776 1.182 ( -1.157 0.084 1.598) 1.975 1.207 ( -0.150 0.826 0.798) 1.159 1.262 ( 0.339 1.427 -1.347) 1.991 1.300 ( 0.122 -0.836 -3.391) 3.495 1.320 ( 0.790 0.631 -1.233) 1.595 1.335 ( 0.688 0.316 -1.468) 1.652 1.376 ( 0.118 -0.044 0.106) 0.165 1.418 ( 0.236 -1.005 -1.182) 1.569 1.504 ( 0.650 0.718 -0.922) 1.337 1.573 ( 1.455 -0.266 -0.977) 1.773 1.631 ( -1.496 0.016 3.660) 3.955 1.695 ( -0.559 0.202 1.096) 1.247 1.715 ( -1.144 0.386 3.016) 3.249 1.766 ( -1.489 0.096 4.650) 4.883 1.895 ( 0.844 0.931 -1.646) 2.071 1.913 ( -0.064 0.434 -0.766) 0.883 1.973 ( -0.876 0.460 0.229) 1.016 1.976 ( -0.674 0.711 0.572) 1.134 1.994 ( -0.808 0.590 -0.207) 1.021 2.041 ( -0.280 0.015 -0.414) 0.500 2.077 ( 0.280 0.129 -1.487) 1.518 2.080 ( 0.191 -0.237 -0.684) 0.748 2.154 ( 0.431 0.129 -2.011) 2.061 2.175 ( 0.285 0.100 -0.748) 0.807 2.944 ( -1.209 -0.310 2.005) 2.362 3.004 ( -0.102 -0.065 0.044) 0.129 3.015 ( 0.642 0.614 -0.258) 0.925 3.047 ( 0.209 -0.247 -0.655) 0.731 3.239 ( -0.385 0.302 0.479) 0.685 3.278 ( 0.598 0.114 -1.785) 1.886 3.327 ( -0.652 0.023 1.047) 1.234 3.357 ( -0.401 0.077 0.553) 0.688 3.890 ( -0.224 0.214 -0.474) 0.567 3.937 ( 0.636 0.982 -1.551) 1.943 4.030 ( -1.411 -0.086 2.686) 3.035 4.120 ( 0.629 -0.260 -0.660) 0.948 4.462 ( -3.290 1.749 4.786) 6.065 4.584 ( -1.086 -0.981 0.075) 1.466 4.609 ( 0.673 0.410 -0.720) 1.068 4.686 ( -2.135 3.656 0.532) 4.267 5.321 ( 0.009 -0.250 1.031) 1.061 5.433 ( -0.193 0.527 -0.997) 1.144 5.456 ( -0.350 0.352 -0.100) 0.506 5.499 ( 0.143 -0.346 0.317) 0.491 5.520 ( 0.785 1.022 -0.809) 1.522 5.572 ( -0.938 -0.743 -0.422) 1.269 5.624 ( 0.995 -1.674 2.908) 3.500 5.848 ( 2.440 -1.641 -3.528) 4.593======================= Grid point 42 (17/47) =======================q-point: (-0.50 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.416 ( -1.592 3.254 4.198) 5.545 0.435 ( 2.301 -2.908 -0.371) 3.727 0.565 ( 0.329 1.814 -3.189) 3.684 0.579 ( -2.192 -0.258 1.475) 2.654 0.643 ( 0.943 -1.940 1.871) 2.856 0.709 ( 0.348 -0.763 -2.031) 2.197 0.779 ( 0.042 0.241 0.391) 0.461 0.890 ( -0.209 -0.123 1.234) 1.257 0.907 ( 1.332 1.026 -1.314) 2.134 0.957 ( 0.059 0.666 0.281) 0.725 1.095 ( -1.102 0.844 1.554) 2.084 1.113 ( -0.933 -1.065 2.027) 2.473 1.186 ( -0.435 -0.757 0.762) 1.159 1.208 ( 1.136 0.966 0.611) 1.611 1.238 ( 0.360 1.319 -0.695) 1.534 1.295 ( 0.466 -0.578 -2.756) 2.854 1.317 ( 0.864 -0.592 -1.486) 1.818 1.333 ( 0.240 -0.699 -1.778) 1.926 1.385 ( 0.273 -0.104 0.352) 0.458 1.421 ( 0.170 -0.616 -2.095) 2.190 1.495 ( 0.914 0.596 -1.581) 1.921 1.580 ( 0.241 0.090 -0.981) 1.014 1.634 ( -1.695 0.027 3.804) 4.164 1.690 ( -0.676 0.464 1.269) 1.511 1.710 ( -1.043 0.920 2.494) 2.856 1.769 ( -1.779 0.132 3.407) 3.846 1.893 ( 0.792 -0.201 -1.083) 1.357 1.911 ( -0.173 -0.741 0.447) 0.883 1.964 ( -0.408 -0.109 0.162) 0.452 1.965 ( 0.051 0.598 0.244) 0.648 1.981 ( 0.284 -0.106 -0.471) 0.560 2.041 ( 0.349 -0.383 -0.514) 0.730 2.068 ( 0.286 0.142 -0.813) 0.873 2.093 ( 0.275 -1.125 -0.665) 1.336 2.148 ( 0.829 -0.283 -2.095) 2.271 2.176 ( 0.764 0.113 -0.887) 1.177 2.947 ( -1.105 -0.488 1.919) 2.267 3.006 ( -0.053 -0.204 0.274) 0.346 3.011 ( 0.296 0.406 -0.590) 0.775 3.047 ( 0.305 -0.012 -0.750) 0.809 3.234 ( -0.188 0.086 0.277) 0.346 3.278 ( 1.038 -0.228 -1.758) 2.055 3.325 ( -0.630 -0.023 1.083) 1.254 3.352 ( -0.497 0.114 0.459) 0.686 3.888 ( 0.222 -0.324 -0.439) 0.589 3.921 ( 0.768 0.838 -1.903) 2.217 4.033 ( -0.908 0.095 2.654) 2.807 4.125 ( 0.180 -0.233 -0.659) 0.722 4.448 ( -1.620 0.323 4.792) 5.069 4.593 ( 0.043 -0.062 0.167) 0.183 4.602 ( 0.512 -0.297 -0.897) 1.074 4.633 ( -0.647 0.896 -0.779) 1.352 5.328 ( -0.177 0.122 0.962) 0.986 5.423 ( 0.039 -0.222 -0.651) 0.689 5.447 ( 0.239 0.170 -0.461) 0.547 5.489 ( -0.744 0.098 -0.707) 1.031 5.527 ( 1.250 0.336 -0.141) 1.302 5.562 ( -0.975 -0.385 -0.337) 1.102 5.667 ( 0.363 0.387 3.163) 3.207 5.868 ( 0.935 -0.998 -2.440) 2.797======================= Grid point 43 (18/47) =======================q-point: (-0.33 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.335 ( -4.829 4.968 4.152) 8.077 0.416 ( -4.709 6.862 -3.801) 9.149 0.478 ( -2.712 0.829 4.719) 5.506 0.595 ( 0.319 0.447 1.975) 2.050 0.692 ( 0.862 -1.369 -2.368) 2.868 0.712 ( 0.479 -0.670 0.093) 0.829 0.769 ( -0.079 -0.019 -1.078) 1.081 0.876 ( -2.787 0.739 2.374) 3.734 0.903 ( 2.370 0.893 -3.678) 4.466 0.936 ( -0.150 1.645 -0.321) 1.682 1.085 ( -0.965 0.432 2.557) 2.767 1.141 ( 0.756 -0.995 1.076) 1.649 1.205 ( -0.562 -1.742 1.236) 2.208 1.212 ( 1.313 1.060 -0.268) 1.709 1.228 ( 0.971 0.619 -0.574) 1.286 1.294 ( 0.847 -0.266 -1.602) 1.832 1.316 ( -0.814 -0.321 -1.298) 1.566 1.350 ( 0.992 -1.879 -2.414) 3.216 1.383 ( 0.089 0.347 -0.245) 0.434 1.420 ( 0.319 -0.620 -1.476) 1.632 1.494 ( 0.577 -0.094 -0.734) 0.939 1.566 ( -0.471 0.312 -1.145) 1.277 1.636 ( -1.896 0.180 3.996) 4.427 1.680 ( -0.692 0.615 1.462) 1.731 1.698 ( -1.141 0.991 2.677) 3.074 1.761 ( -2.550 0.090 3.457) 4.297 1.902 ( 0.222 -1.014 -1.088) 1.504 1.937 ( 0.519 -1.738 0.761) 1.967 1.963 ( 0.885 0.135 -0.227) 0.924 1.972 ( 0.342 -0.631 -0.417) 0.831 1.994 ( 1.101 -0.383 -0.393) 1.230 2.051 ( 0.785 -0.484 -0.933) 1.312 2.073 ( 0.796 -0.472 -0.373) 0.998 2.106 ( -0.166 -1.257 -0.631) 1.417 2.158 ( 1.313 -0.710 -1.816) 2.351 2.180 ( 0.942 0.111 -1.107) 1.458 2.955 ( -1.306 -1.055 2.570) 3.070 3.004 ( 0.087 0.107 -0.598) 0.613 3.012 ( -0.039 -0.318 0.169) 0.362 3.045 ( 0.570 0.344 -0.810) 1.049 3.234 ( 0.029 -0.053 0.102) 0.118 3.286 ( 1.144 -0.366 -1.684) 2.069 3.326 ( -0.601 -0.117 1.234) 1.377 3.347 ( -0.302 0.153 0.393) 0.519 3.897 ( 0.451 -0.616 -0.363) 0.845 3.913 ( 1.072 0.285 -1.664) 1.999 4.037 ( -0.591 0.409 2.471) 2.573 4.123 ( -0.154 -0.239 -0.939) 0.981 4.478 ( -1.050 -1.794 7.619) 7.897 4.596 ( 1.173 -0.323 -0.430) 1.290 4.611 ( 0.134 0.175 -0.719) 0.752 4.633 ( 1.273 -1.283 -0.565) 1.894 5.325 ( -1.121 -0.073 0.981) 1.491 5.433 ( 0.988 -0.758 -0.860) 1.514 5.454 ( 1.187 -0.013 -0.187) 1.202 5.482 ( -0.195 -0.517 0.126) 0.566 5.530 ( -0.290 -0.234 -0.891) 0.966 5.560 ( 0.187 -0.117 0.709) 0.742 5.662 ( -0.775 2.645 2.280) 3.577 5.868 ( 0.159 -0.595 -4.016) 4.063======================= Grid point 44 (19/47) =======================q-point: (-0.17 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.196 ( -5.481 5.692 2.658) 8.337 0.258 ( -3.392 6.645 7.181) 10.355 0.407 ( -8.849 3.541 9.943) 13.774 0.605 ( 0.161 0.493 1.309) 1.408 0.684 ( -0.263 0.206 -1.818) 1.849 0.719 ( 0.528 -0.656 -4.857) 4.929 0.764 ( 1.103 -0.280 -3.928) 4.089 0.843 ( -2.022 0.009 0.874) 2.203 0.876 ( -0.368 1.176 -2.247) 2.563 0.924 ( 2.134 1.089 -2.791) 3.678 1.092 ( -0.997 -0.152 3.554) 3.694 1.165 ( 1.141 0.306 -0.051) 1.183 1.215 ( 1.048 0.383 -0.353) 1.170 1.221 ( -1.312 -0.874 1.708) 2.324 1.248 ( 1.461 -0.732 -0.480) 1.703 1.298 ( -0.331 -0.258 -1.329) 1.394 1.306 ( 1.838 -0.194 -1.224) 2.217 1.356 ( 0.272 -0.518 -1.983) 2.067 1.395 ( 0.853 -0.847 -0.433) 1.278 1.421 ( -0.371 -0.279 -0.388) 0.605 1.503 ( -0.176 -0.871 0.325) 0.946 1.548 ( 0.078 0.234 -1.683) 1.701 1.629 ( -2.026 0.352 3.724) 4.254 1.684 ( -0.282 -0.211 2.028) 2.058 1.693 ( -1.151 0.390 3.738) 3.930 1.745 ( -2.771 0.285 3.945) 4.830 1.914 ( 0.381 -1.039 -1.037) 1.517 1.963 ( 0.083 -1.003 -1.575) 1.869 1.980 ( 1.222 0.324 -0.507) 1.362 1.988 ( 0.544 -1.483 0.804) 1.773 2.011 ( 0.908 -0.083 0.002) 0.912 2.061 ( 0.716 -0.340 -1.135) 1.384 2.096 ( 0.925 -0.768 -0.224) 1.223 2.116 ( 0.351 -1.510 -1.753) 2.340 2.175 ( 1.203 -0.742 -1.676) 2.193 2.183 ( 0.636 0.090 -0.771) 1.003 2.983 ( -1.202 -2.851 2.656) 4.078 3.003 ( 0.188 -0.145 -0.370) 0.440 3.016 ( -0.138 -0.198 -0.020) 0.242 3.043 ( 0.842 0.659 -0.922) 1.412 3.238 ( 0.209 -0.176 0.232) 0.359 3.296 ( 0.977 -0.269 -1.484) 1.797 3.327 ( -0.715 -0.097 1.216) 1.414 3.346 ( 0.028 0.146 0.531) 0.552 3.911 ( 0.586 -0.719 -0.164) 0.942 3.920 ( 1.150 -0.197 -0.741) 1.382 4.036 ( -0.846 0.851 2.341) 2.631 4.113 ( -0.486 -0.049 -1.146) 1.246 4.586 ( 0.391 -3.762 2.551) 4.563 4.603 ( -0.324 -1.048 -0.334) 1.147 4.642 ( 2.549 -2.324 2.884) 4.496 4.716 ( 5.328 -6.539 7.294) 11.151 5.316 ( -3.378 -2.142 0.997) 4.122 5.446 ( 0.815 0.089 -1.982) 2.145 5.480 ( 1.597 -0.510 0.674) 1.807 5.495 ( 0.046 -0.767 0.535) 0.936 5.521 ( -0.215 -0.308 -0.971) 1.041 5.565 ( -1.962 -0.110 0.799) 2.121 5.618 ( 1.826 4.474 0.912) 4.917 5.778 ( -4.706 5.752 -10.122) 12.557======================= Grid point 46 (20/47) =======================q-point: ( 0.17 0.17 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.315 ( -0.054 0.000 8.731) 8.732 0.411 ( 3.480 -0.000 5.803) 6.767 0.507 ( 0.984 -0.000 -6.703) 6.775 0.555 ( 4.512 -0.000 2.309) 5.069 0.631 ( -0.349 0.000 -0.011) 0.349 0.644 ( 2.306 -0.000 -0.497) 2.358 0.743 ( 2.186 -0.000 -2.165) 3.077 0.862 ( 1.701 -0.000 0.978) 1.962 0.881 ( 3.020 -0.000 -1.584) 3.410 0.967 ( 2.754 -0.000 -1.805) 3.293 1.082 ( -2.545 0.000 2.622) 3.654 1.136 ( -0.436 0.000 -0.958) 1.052 1.201 ( -1.517 0.000 1.667) 2.254 1.220 ( -0.562 0.000 1.730) 1.819 1.285 ( -0.060 0.000 -1.179) 1.180 1.291 ( -0.468 0.000 -3.325) 3.357 1.328 ( 0.999 -0.000 -1.906) 2.152 1.343 ( 0.718 -0.000 -0.872) 1.130 1.387 ( -1.039 0.000 0.262) 1.071 1.387 ( 0.114 -0.000 -0.905) 0.912 1.519 ( 0.463 -0.000 0.413) 0.621 1.569 ( 1.911 -0.000 -1.326) 2.326 1.634 ( -0.949 0.000 3.458) 3.585 1.700 ( -0.354 0.000 0.381) 0.520 1.715 ( -1.926 0.000 4.509) 4.903 1.768 ( -1.429 0.000 5.229) 5.421 1.920 ( 0.775 -0.000 -2.438) 2.558 1.921 ( 0.166 -0.000 -1.866) 1.874 1.979 ( -2.356 0.000 1.010) 2.563 1.993 ( -0.894 0.000 -0.323) 0.951 2.003 ( -0.617 0.000 1.776) 1.880 2.043 ( -0.556 0.000 -0.896) 1.055 2.067 ( 0.375 -0.000 -2.366) 2.396 2.089 ( -0.494 0.000 -1.145) 1.247 2.157 ( -0.066 0.000 -1.523) 1.524 2.176 ( 0.107 -0.000 -0.452) 0.464 2.939 ( -1.427 0.000 2.222) 2.640 3.007 ( 0.219 -0.000 -0.304) 0.374 3.029 ( 0.941 -0.000 0.083) 0.945 3.043 ( 0.350 -0.000 -0.315) 0.470 3.245 ( -0.753 0.000 0.672) 1.009 3.281 ( 0.210 -0.000 -1.832) 1.844 3.327 ( -0.697 0.000 1.076) 1.282 3.358 ( -0.398 0.000 0.492) 0.633 3.895 ( -0.915 0.000 -0.531) 1.058 3.951 ( 0.220 -0.000 -0.976) 1.000 4.028 ( -1.397 0.000 3.137) 3.434 4.115 ( 0.822 -0.000 -1.133) 1.400 4.509 ( -6.904 0.000 5.571) 8.871 4.558 ( -0.700 0.000 -0.307) 0.764 4.615 ( 0.944 -0.000 -0.454) 1.047 4.763 ( -5.260 0.000 2.442) 5.799 5.318 ( 0.417 -0.000 0.547) 0.688 5.442 ( 0.071 -0.000 -1.967) 1.968 5.463 ( -1.985 0.000 0.172) 1.992 5.471 ( 1.288 -0.000 0.776) 1.504 5.544 ( -0.237 0.000 -1.312) 1.333 5.580 ( 1.313 -0.000 0.901) 1.592 5.582 ( 2.024 -0.000 3.874) 4.370 5.790 ( 3.317 -0.000 -5.760) 6.647======================= Grid point 47 (21/47) =======================q-point: ( 0.33 0.17 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.382 ( 2.387 -0.616 3.087) 3.951 0.487 ( 3.170 0.794 3.402) 4.717 0.513 ( 3.941 -1.544 -4.012) 5.832 0.591 ( 1.488 -0.715 -3.750) 4.097 0.625 ( -0.489 0.094 0.976) 1.095 0.696 ( 1.441 0.107 2.165) 2.603 0.775 ( 2.733 -0.446 -0.809) 2.885 0.893 ( 1.343 0.311 1.811) 2.276 0.918 ( 3.182 -0.007 -1.374) 3.466 0.981 ( 0.462 0.648 0.408) 0.895 1.067 ( -2.520 -0.815 1.905) 3.262 1.126 ( -0.104 0.101 -1.083) 1.093 1.189 ( -1.117 0.695 2.770) 3.066 1.228 ( -0.115 0.485 2.462) 2.512 1.264 ( -0.151 0.123 -2.256) 2.264 1.272 ( 0.083 -0.320 -2.181) 2.206 1.319 ( 0.222 0.205 -2.465) 2.483 1.342 ( 0.737 0.833 -1.002) 1.498 1.378 ( 0.279 -0.169 -0.076) 0.335 1.397 ( 0.848 -1.011 -2.063) 2.449 1.521 ( 0.405 0.769 0.070) 0.872 1.584 ( 1.235 0.132 -1.126) 1.676 1.641 ( -1.138 0.395 3.100) 3.326 1.695 ( -0.532 0.037 0.650) 0.841 1.720 ( -1.557 -0.119 3.434) 3.773 1.777 ( -2.045 0.245 4.635) 5.072 1.903 ( 0.094 0.607 -1.583) 1.698 1.911 ( 0.439 0.324 -2.141) 2.209 1.953 ( -2.115 -0.304 0.629) 2.227 1.979 ( -0.509 0.138 -0.074) 0.532 2.000 ( -0.640 0.981 1.638) 2.014 2.030 ( -0.386 -0.243 -0.639) 0.785 2.067 ( 0.883 -0.518 -1.675) 1.963 2.073 ( -0.352 0.045 -1.220) 1.270 2.144 ( -0.148 -0.059 -1.544) 1.552 2.176 ( 0.380 -0.033 -0.496) 0.625 2.940 ( -0.704 -0.087 1.850) 1.981 3.008 ( 0.425 0.234 -0.036) 0.487 3.036 ( 0.606 0.865 0.043) 1.057 3.045 ( 0.536 -0.047 -0.695) 0.879 3.238 ( -0.600 0.137 0.461) 0.769 3.274 ( 0.738 -0.055 -1.905) 2.044 3.325 ( -0.711 -0.025 1.024) 1.247 3.354 ( -0.548 0.017 0.474) 0.725 3.881 ( -0.382 -0.110 -0.672) 0.781 3.940 ( -0.026 0.378 -1.625) 1.668 4.031 ( -1.365 -0.068 3.220) 3.498 4.117 ( 0.345 -0.254 -1.122) 1.201 4.467 ( -3.059 0.775 4.203) 5.256 4.560 ( -0.198 -0.974 0.397) 1.070 4.623 ( 0.876 0.534 -0.475) 1.131 4.679 ( -4.246 1.654 -0.474) 4.582 5.328 ( 0.155 -0.092 0.776) 0.797 5.420 ( -1.090 0.033 -1.161) 1.592 5.443 ( -0.649 -0.167 -0.032) 0.671 5.492 ( -0.239 -0.186 0.373) 0.480 5.523 ( -0.831 -0.318 -1.680) 1.901 5.592 ( 1.188 1.813 1.461) 2.614 5.646 ( 1.668 -0.709 3.329) 3.790 5.803 ( -0.136 -2.999 -3.601) 4.688======================= Grid point 48 (22/47) =======================q-point: (-0.50 0.17 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.426 ( 1.014 0.771 0.256) 1.299 0.515 ( 2.549 2.488 1.183) 3.753 0.563 ( -1.690 2.438 -0.900) 3.100 0.584 ( 4.145 -1.826 -1.533) 4.782 0.638 ( 0.778 -1.232 -0.875) 1.699 0.707 ( 0.850 0.661 0.446) 1.166 0.793 ( 0.307 0.979 0.112) 1.032 0.907 ( -0.168 1.220 2.350) 2.653 0.934 ( 1.437 1.038 -1.479) 2.309 0.976 ( 0.195 0.973 0.418) 1.077 1.064 ( -2.025 -1.748 1.598) 3.116 1.115 ( -0.486 0.226 0.597) 0.802 1.192 ( 0.081 0.471 1.988) 2.044 1.232 ( 0.023 0.238 -0.067) 0.249 1.251 ( 0.209 -0.123 -1.300) 1.323 1.278 ( 0.524 -0.614 -0.062) 0.809 1.303 ( -0.121 -0.394 -1.900) 1.944 1.330 ( 1.037 1.254 -1.509) 2.219 1.386 ( -0.022 -0.206 0.046) 0.212 1.408 ( 1.924 -0.407 -3.046) 3.626 1.513 ( 0.753 1.001 -0.690) 1.431 1.579 ( 0.076 0.642 -1.180) 1.345 1.637 ( -1.449 0.263 2.918) 3.268 1.695 ( -0.598 0.074 1.078) 1.235 1.719 ( -1.483 0.308 2.788) 3.172 1.770 ( -2.310 0.480 3.970) 4.618 1.890 ( 0.074 0.018 -1.167) 1.170 1.902 ( 0.304 -0.334 -1.003) 1.100 1.941 ( -1.259 -0.929 0.069) 1.567 1.979 ( 0.381 -0.447 -0.185) 0.615 1.987 ( 0.020 1.104 0.953) 1.459 2.032 ( 0.042 -0.772 -0.465) 0.902 2.063 ( -0.028 -0.255 -0.926) 0.960 2.078 ( 0.364 -0.645 -0.557) 0.927 2.138 ( 0.539 -0.571 -1.723) 1.893 2.180 ( 0.645 -0.084 -0.914) 1.122 2.944 ( -0.635 0.032 1.780) 1.890 3.012 ( 0.401 0.239 0.287) 0.548 3.024 ( 0.214 1.201 -0.350) 1.269 3.051 ( 0.919 0.047 -0.815) 1.229 3.233 ( -0.300 -0.016 0.273) 0.406 3.277 ( 0.989 -0.278 -1.830) 2.099 3.323 ( -0.651 -0.093 1.192) 1.361 3.350 ( -0.448 0.033 0.547) 0.708 3.879 ( 0.078 -0.521 -0.592) 0.792 3.922 ( 0.208 0.303 -1.998) 2.031 4.038 ( -1.097 -0.247 2.985) 3.190 4.116 ( 0.007 -0.285 -0.995) 1.035 4.455 ( -2.150 -0.100 4.200) 4.719 4.583 ( 0.441 -1.321 0.683) 1.551 4.601 ( -1.099 0.656 -1.362) 1.870 4.633 ( 0.255 0.624 -0.757) 1.014 5.333 ( -0.519 -0.041 0.871) 1.015 5.403 ( -0.873 -0.956 -1.255) 1.803 5.450 ( 0.791 -0.005 0.349) 0.865 5.477 ( -0.459 0.328 -0.240) 0.613 5.516 ( -0.332 -0.614 -0.907) 1.145 5.589 ( 1.165 1.754 0.517) 2.168 5.687 ( -0.154 -0.600 2.348) 2.428 5.812 ( -1.833 -3.104 -2.269) 4.260======================= Grid point 49 (23/47) =======================q-point: (-0.33 0.17 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.377 ( -1.842 5.373 1.978) 6.014 0.445 ( -3.339 6.192 -0.840) 7.085 0.531 ( 1.186 2.873 2.053) 3.725 0.626 ( 0.971 0.651 0.651) 1.338 0.664 ( 1.759 -1.617 -3.900) 4.574 0.713 ( 0.560 0.507 -0.572) 0.947 0.768 ( -0.092 1.372 -0.908) 1.648 0.883 ( -1.913 2.372 2.599) 4.005 0.920 ( 0.912 1.429 -2.566) 3.076 0.958 ( -0.147 1.384 -0.060) 1.393 1.082 ( -0.748 -1.482 1.821) 2.464 1.124 ( -0.808 -1.756 1.557) 2.482 1.206 ( 0.406 0.070 1.701) 1.750 1.226 ( 0.261 0.109 -0.747) 0.799 1.245 ( 0.648 0.260 -1.555) 1.704 1.285 ( -0.941 -0.614 -0.740) 1.345 1.308 ( 0.942 -0.363 0.386) 1.081 1.325 ( 1.363 -0.136 -2.400) 2.763 1.381 ( 0.229 0.133 -1.154) 1.184 1.418 ( 1.481 0.075 -1.972) 2.467 1.506 ( 0.551 0.766 -0.422) 1.033 1.559 ( 0.087 0.662 -1.537) 1.676 1.637 ( -1.559 -0.033 3.185) 3.546 1.687 ( -0.755 0.389 1.091) 1.383 1.711 ( -1.460 0.589 2.774) 3.190 1.757 ( -2.621 0.545 4.350) 5.107 1.885 ( 0.368 -0.416 -1.481) 1.582 1.920 ( 0.454 -1.672 -0.910) 1.957 1.945 ( -0.536 -1.359 0.758) 1.646 1.986 ( 0.647 0.152 -0.165) 0.685 1.997 ( 0.748 -0.690 -0.105) 1.023 2.043 ( 0.287 -0.857 -0.693) 1.139 2.068 ( 0.352 -0.912 -0.626) 1.161 2.086 ( -0.122 -0.580 -0.178) 0.618 2.150 ( 1.134 -0.950 -1.736) 2.281 2.183 ( 0.684 -0.099 -1.306) 1.478 2.947 ( -0.875 -0.076 2.100) 2.276 3.009 ( 0.175 0.755 -0.483) 0.913 3.015 ( 0.142 0.200 0.232) 0.338 3.056 ( 0.966 0.294 -0.912) 1.361 3.234 ( -0.061 -0.159 0.160) 0.234 3.283 ( 0.941 -0.457 -1.794) 2.076 3.325 ( -0.590 -0.101 1.356) 1.482 3.349 ( -0.190 0.043 0.599) 0.630 3.888 ( 0.229 -0.808 -0.463) 0.960 3.914 ( 0.801 -0.207 -1.837) 2.015 4.046 ( -1.019 -0.184 2.483) 2.690 4.111 ( -0.040 -0.085 -0.859) 0.864 4.469 ( -2.709 -1.892 5.585) 6.490 4.589 ( 0.150 -1.031 -0.847) 1.343 4.615 ( 0.709 -0.957 -0.024) 1.191 4.631 ( 1.009 -0.431 -0.356) 1.154 5.324 ( -1.151 0.731 1.351) 1.919 5.406 ( -0.215 -1.767 -1.492) 2.322 5.459 ( 0.127 -0.785 0.391) 0.886 5.482 ( 0.266 0.144 0.602) 0.674 5.517 ( 0.909 -0.094 -0.875) 1.265 5.586 ( 1.010 1.107 -0.331) 1.535 5.688 ( -1.470 0.708 1.882) 2.491 5.809 ( -1.081 -2.144 -3.257) 4.047======================= Grid point 50 (24/47) =======================q-point: (-0.17 0.17 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.274 ( -0.528 6.697 3.347) 7.505 0.336 ( -3.566 4.602 6.546) 8.760 0.492 ( 0.159 6.555 5.383) 8.484 0.614 ( -1.459 0.804 -0.385) 1.710 0.660 ( -0.003 -0.116 -3.800) 3.802 0.694 ( 0.587 1.186 -3.277) 3.534 0.757 ( 2.082 0.392 -3.931) 4.466 0.841 ( -1.218 1.662 1.658) 2.645 0.885 ( 0.560 1.923 -2.495) 3.200 0.942 ( 0.584 0.737 -1.238) 1.555 1.100 ( -0.712 -0.025 2.727) 2.819 1.154 ( -1.158 -2.305 0.931) 2.742 1.208 ( -1.417 -0.072 1.479) 2.049 1.219 ( -0.070 0.167 -0.787) 0.808 1.259 ( 1.441 -0.802 -0.923) 1.890 1.287 ( 1.199 -0.828 -0.961) 1.746 1.322 ( 1.484 0.706 -1.132) 1.996 1.334 ( 0.436 -1.274 -1.687) 2.159 1.381 ( -0.140 -0.816 -0.406) 0.922 1.419 ( 0.606 0.381 -1.054) 1.274 1.502 ( 0.010 0.182 0.174) 0.252 1.547 ( 1.104 0.442 -1.774) 2.135 1.631 ( -1.997 0.508 3.507) 4.068 1.689 ( -0.014 -0.301 0.856) 0.907 1.705 ( -1.502 0.290 3.635) 3.944 1.746 ( -2.342 0.427 4.959) 5.501 1.895 ( 0.655 -1.272 -1.325) 1.950 1.932 ( -0.190 -1.256 -1.712) 2.131 1.975 ( 0.047 -1.658 1.131) 2.007 1.991 ( 0.240 -0.153 -0.493) 0.569 2.012 ( 0.173 -0.554 -0.230) 0.624 2.052 ( 0.192 -0.684 -0.840) 1.100 2.086 ( 0.155 -0.876 -0.512) 1.027 2.089 ( -0.060 -1.036 -0.806) 1.314 2.164 ( 0.790 -0.691 -1.888) 2.160 2.183 ( 0.371 -0.068 -1.156) 1.216 2.953 ( -1.498 -0.688 2.541) 3.029 3.003 ( 0.388 0.039 -0.361) 0.531 3.013 ( -0.277 0.121 0.023) 0.303 3.053 ( 0.362 0.592 -1.138) 1.333 3.238 ( -0.011 -0.314 0.357) 0.475 3.289 ( 0.585 -0.532 -1.720) 1.893 3.327 ( -0.576 -0.007 1.359) 1.476 3.352 ( -0.006 -0.015 0.718) 0.718 3.900 ( -0.075 -0.942 -0.136) 0.955 3.926 ( 1.364 -0.700 -1.313) 2.018 4.044 ( -1.513 0.291 2.099) 2.604 4.107 ( 0.414 0.216 -0.591) 0.753 4.509 ( -4.408 -4.742 6.096) 8.892 4.601 ( 0.514 -0.308 -0.927) 1.104 4.632 ( -1.171 -1.718 1.478) 2.551 4.683 ( 0.996 -3.999 0.701) 4.180 5.303 ( -0.959 1.454 2.179) 2.790 5.418 ( 0.845 -0.931 -1.982) 2.347 5.476 ( -1.318 -0.951 0.197) 1.638 5.491 ( 0.795 -1.212 0.540) 1.547 5.524 ( 0.618 0.731 -0.075) 0.960 5.570 ( 0.361 1.609 -1.123) 1.995 5.655 ( -3.100 1.513 0.988) 3.588 5.794 ( 3.634 2.197 -5.416) 6.882======================= Grid point 53 (25/47) =======================q-point: ( 0.33 0.33 -0.75)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.434 ( 3.131 -0.000 0.832) 3.240 0.540 ( 2.973 -0.000 -0.801) 3.079 0.549 ( 5.466 -0.000 -2.630) 6.066 0.584 ( 2.354 -0.000 -4.358) 4.953 0.625 ( -1.126 0.000 1.869) 2.182 0.734 ( 0.541 -0.000 2.508) 2.566 0.804 ( 1.921 -0.000 -0.539) 1.995 0.929 ( 1.264 -0.000 1.861) 2.250 0.949 ( 0.677 -0.000 -0.078) 0.682 0.990 ( 0.573 -0.000 0.722) 0.921 1.040 ( -1.953 0.000 1.181) 2.282 1.117 ( 0.143 -0.000 -1.780) 1.786 1.206 ( -0.560 0.000 3.763) 3.805 1.224 ( -1.506 0.000 -0.421) 1.564 1.255 ( -0.327 0.000 -1.323) 1.363 1.267 ( 0.368 -0.000 1.647) 1.687 1.300 ( -0.007 0.000 -3.051) 3.051 1.360 ( 1.475 -0.000 -0.971) 1.766 1.380 ( 0.445 -0.000 0.313) 0.544 1.397 ( 2.910 -0.000 -3.899) 4.865 1.530 ( -0.501 0.000 0.940) 1.065 1.592 ( 0.879 -0.000 -1.409) 1.661 1.648 ( -1.232 0.000 2.550) 2.831 1.690 ( -0.563 0.000 0.402) 0.692 1.720 ( -1.521 0.000 2.992) 3.357 1.779 ( -2.435 0.000 4.449) 5.072 1.893 ( -0.361 0.000 -1.660) 1.699 1.902 ( 0.627 -0.000 -3.114) 3.177 1.927 ( -1.767 0.000 1.159) 2.113 1.973 ( -0.161 0.000 -0.025) 0.163 2.011 ( -1.104 0.000 2.360) 2.605 2.018 ( -0.291 0.000 -0.549) 0.621 2.057 ( -0.421 0.000 -1.335) 1.400 2.071 ( 1.424 -0.000 -1.131) 1.819 2.130 ( -0.165 0.000 -1.313) 1.323 2.178 ( 0.356 -0.000 -0.552) 0.657 2.946 ( -0.394 0.000 1.849) 1.890 3.018 ( 0.563 -0.000 0.078) 0.568 3.048 ( 0.117 -0.000 -0.079) 0.141 3.051 ( 0.959 -0.000 -0.778) 1.235 3.233 ( -0.532 0.000 0.354) 0.639 3.272 ( 0.912 -0.000 -1.836) 2.050 3.322 ( -0.739 0.000 1.148) 1.365 3.350 ( -0.524 0.000 0.657) 0.840 3.872 ( -0.076 0.000 -0.701) 0.705 3.927 ( -0.286 0.000 -1.990) 2.011 4.033 ( -1.550 0.000 3.358) 3.698 4.110 ( 0.296 -0.000 -1.355) 1.387 4.457 ( -2.573 0.000 3.230) 4.130 4.561 ( 0.561 -0.000 0.955) 1.108 4.622 ( -3.636 0.000 -1.483) 3.926 4.639 ( 1.059 -0.000 -0.460) 1.155 5.326 ( -0.835 0.000 0.436) 0.942 5.389 ( -1.695 0.000 -1.398) 2.197 5.453 ( 1.816 -0.000 0.980) 2.063 5.485 ( -0.929 0.000 -1.401) 1.682 5.510 ( 0.511 -0.000 0.597) 0.786 5.621 ( 0.357 -0.000 0.453) 0.577 5.685 ( -0.490 0.000 3.769) 3.801 5.734 ( -1.605 0.000 -3.812) 4.136======================= Grid point 54 (26/47) =======================q-point: (-0.50 0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.472 ( 3.107 1.292 -0.844) 3.469 0.551 ( 0.946 0.874 -3.068) 3.327 0.577 ( 0.750 1.590 -1.876) 2.571 0.614 ( 3.910 -0.934 -1.587) 4.322 0.631 ( 0.577 -0.657 0.278) 0.918 0.740 ( 0.197 1.042 1.131) 1.551 0.810 ( -0.411 0.848 0.757) 1.209 0.932 ( -2.585 -0.141 1.117) 2.820 0.945 ( 0.217 1.453 2.137) 2.593 1.006 ( 1.629 1.394 -0.648) 2.240 1.031 ( -0.949 -0.912 0.563) 1.431 1.107 ( -0.359 -0.387 -1.057) 1.181 1.203 ( -1.388 -0.537 -0.621) 1.613 1.225 ( -0.052 0.205 3.231) 3.238 1.245 ( 0.307 0.028 -1.339) 1.374 1.276 ( -0.848 0.005 0.433) 0.952 1.290 ( 0.907 -0.421 -0.710) 1.226 1.363 ( 0.951 1.424 -0.433) 1.767 1.390 ( 1.192 0.223 -1.124) 1.653 1.416 ( 2.992 -0.272 -3.737) 4.795 1.523 ( -0.903 0.343 0.874) 1.303 1.585 ( 0.537 0.807 -1.569) 1.844 1.642 ( -1.308 0.428 2.282) 2.665 1.689 ( -0.738 -0.318 0.806) 1.138 1.717 ( -1.603 -0.026 2.255) 2.766 1.772 ( -2.377 0.366 4.048) 4.709 1.883 ( 0.521 -0.172 -1.374) 1.480 1.890 ( 0.620 -0.306 -2.843) 2.926 1.919 ( -0.902 -0.382 1.208) 1.555 1.977 ( 0.301 -0.416 -0.069) 0.518 2.000 ( -1.119 0.509 1.205) 1.722 2.022 ( 0.191 -0.391 0.400) 0.591 2.048 ( 0.034 -0.470 -1.197) 1.287 2.083 ( 0.718 0.197 0.178) 0.766 2.127 ( 0.701 -0.565 -1.511) 1.759 2.179 ( 0.364 -0.144 -0.962) 1.039 2.952 ( -0.444 0.192 1.968) 2.026 3.024 ( 0.387 0.288 0.259) 0.547 3.039 ( -0.091 0.928 -0.343) 0.993 3.059 ( 0.983 -0.025 -0.927) 1.352 3.230 ( -0.298 -0.078 0.264) 0.406 3.274 ( 0.930 -0.163 -1.792) 2.026 3.321 ( -0.678 -0.133 1.370) 1.534 3.349 ( -0.369 -0.006 0.848) 0.925 3.871 ( 0.279 -0.334 -0.624) 0.761 3.910 ( 0.054 -0.103 -2.177) 2.180 4.036 ( -1.559 -0.329 2.985) 3.383 4.107 ( 0.430 -0.143 -1.197) 1.280 4.445 ( -2.327 -0.226 2.963) 3.774 4.571 ( -1.092 -0.310 -2.156) 2.436 4.585 ( 0.334 -0.425 1.659) 1.745 4.646 ( 0.783 0.459 -0.505) 1.039 5.320 ( -0.875 -0.637 0.468) 1.179 5.366 ( -0.807 -0.805 -1.087) 1.575 5.461 ( -0.081 0.468 -0.886) 1.005 5.497 ( 2.018 0.288 1.007) 2.273 5.519 ( 0.815 0.806 0.683) 1.335 5.608 ( -0.823 0.188 -1.051) 1.348 5.683 ( -1.380 -0.201 1.593) 2.117 5.724 ( -1.284 -2.967 -1.515) 3.570======================= Grid point 55 (27/47) =======================q-point: (-0.33 0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.463 ( 1.012 4.305 1.758) 4.759 0.478 ( -1.207 5.495 -3.273) 6.509 0.563 ( 0.846 -0.013 -2.045) 2.213 0.638 ( -0.327 0.590 0.275) 0.728 0.655 ( 2.048 -0.737 -3.050) 3.747 0.736 ( 0.466 1.081 -0.066) 1.179 0.786 ( -0.692 1.472 0.535) 1.712 0.903 ( -2.364 0.886 1.421) 2.897 0.929 ( -0.806 1.595 1.465) 2.311 0.983 ( 0.223 2.543 -0.761) 2.664 1.050 ( -0.364 -2.564 1.035) 2.789 1.109 ( -0.033 -0.793 -0.054) 0.796 1.191 ( -1.449 -0.949 -0.045) 1.732 1.237 ( -1.157 0.363 1.628) 2.030 1.244 ( 1.135 -0.251 -1.976) 2.293 1.268 ( 0.519 -0.030 -0.047) 0.522 1.310 ( 1.034 -0.119 -0.114) 1.047 1.352 ( 0.562 1.020 0.444) 1.246 1.384 ( 0.885 0.901 -2.375) 2.690 1.429 ( 2.200 0.234 -3.020) 3.743 1.510 ( -0.937 0.205 0.489) 1.077 1.571 ( 1.155 1.048 -1.712) 2.316 1.637 ( -1.442 0.040 2.821) 3.168 1.685 ( -0.734 -0.022 0.834) 1.112 1.709 ( -1.572 -0.090 1.977) 2.528 1.761 ( -2.236 0.519 4.156) 4.748 1.880 ( 1.075 0.039 -2.421) 2.649 1.899 ( 0.611 -0.837 -0.851) 1.341 1.932 ( 0.008 -1.146 1.292) 1.728 1.984 ( -0.311 -0.242 -0.105) 0.408 1.993 ( -0.458 -0.524 0.642) 0.947 2.034 ( 0.443 -0.423 -0.100) 0.621 2.054 ( 0.515 -0.823 -1.097) 1.465 2.088 ( 0.227 0.389 0.671) 0.808 2.141 ( 1.218 -0.879 -1.701) 2.269 2.178 ( 0.372 -0.230 -1.380) 1.448 2.954 ( -0.691 0.406 2.110) 2.257 3.020 ( 0.044 1.000 -0.541) 1.138 3.023 ( -0.064 0.515 0.246) 0.575 3.063 ( 0.502 0.128 -1.006) 1.132 3.231 ( -0.118 -0.211 0.249) 0.348 3.277 ( 0.886 -0.255 -1.828) 2.048 3.325 ( -0.601 -0.176 1.408) 1.541 3.351 ( -0.222 -0.024 0.876) 0.904 3.878 ( 0.395 -0.548 -0.536) 0.862 3.905 ( 0.792 -0.617 -2.030) 2.264 4.038 ( -1.667 -0.497 2.471) 3.022 4.110 ( 0.697 -0.051 -0.828) 1.084 4.441 ( -2.558 -0.906 3.563) 4.478 4.565 ( 0.234 -1.528 -1.237) 1.980 4.608 ( 0.234 -0.635 0.668) 0.951 4.643 ( 0.516 0.553 -0.371) 0.842 5.321 ( -0.720 -0.236 0.850) 1.139 5.378 ( 1.028 -1.708 -1.181) 2.317 5.460 ( 0.556 0.084 0.468) 0.732 5.482 ( -1.332 0.743 0.053) 1.526 5.541 ( 1.448 0.371 0.462) 1.565 5.600 ( 0.532 0.198 -1.790) 1.878 5.663 ( -3.514 -0.543 1.758) 3.966 5.761 ( 2.243 -2.802 -1.691) 3.968======================= Grid point 56 (28/47) =======================q-point: (-0.17 0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.367 ( -0.459 5.003 0.459) 5.045 0.420 ( -0.133 5.137 3.969) 6.493 0.560 ( 1.401 0.323 -2.927) 3.261 0.604 ( -1.349 1.841 0.865) 2.440 0.653 ( -0.272 0.832 -1.328) 1.591 0.717 ( 0.438 1.966 -0.375) 2.048 0.771 ( 1.402 0.759 -2.342) 2.833 0.868 ( -0.344 1.767 1.028) 2.073 0.904 ( -0.114 1.418 -0.323) 1.459 0.951 ( -0.226 1.089 0.397) 1.181 1.095 ( -0.627 -2.756 1.508) 3.204 1.119 ( -0.598 -0.253 1.231) 1.392 1.189 ( -1.153 -0.799 0.938) 1.687 1.210 ( -1.348 0.679 0.079) 1.511 1.249 ( 0.750 -0.837 -2.188) 2.459 1.295 ( 1.613 -0.925 -0.191) 1.869 1.317 ( 0.546 -0.390 -1.243) 1.412 1.346 ( 0.801 1.678 -2.047) 2.766 1.371 ( 0.017 -0.241 0.146) 0.283 1.430 ( 1.319 0.664 -2.073) 2.546 1.500 ( -0.165 -0.031 -0.473) 0.502 1.566 ( 1.528 0.768 -1.350) 2.179 1.634 ( -1.926 0.240 3.436) 3.947 1.689 ( -0.133 -0.371 0.916) 0.997 1.706 ( -1.314 -0.347 2.354) 2.718 1.757 ( -1.738 0.279 4.562) 4.890 1.883 ( 1.012 -0.438 -1.711) 2.036 1.910 ( 0.235 -0.539 -0.500) 0.772 1.960 ( 0.085 -1.291 0.717) 1.479 1.979 ( -0.818 -0.376 0.036) 0.900 1.998 ( -0.627 -0.715 -0.162) 0.965 2.042 ( 0.186 -0.325 -0.472) 0.603 2.068 ( 0.553 -1.007 -0.938) 1.483 2.087 ( 0.234 0.534 0.050) 0.585 2.154 ( 0.966 -0.510 -2.047) 2.321 2.177 ( 0.259 -0.218 -1.253) 1.298 2.951 ( -1.078 0.403 2.148) 2.437 3.008 ( 0.266 0.327 -0.450) 0.617 3.013 ( -0.394 0.505 0.093) 0.647 3.055 ( 0.062 0.395 -0.936) 1.018 3.235 ( -0.140 -0.278 0.346) 0.465 3.279 ( 0.672 -0.208 -1.786) 1.919 3.327 ( -0.594 -0.095 1.210) 1.352 3.355 ( -0.222 -0.087 0.779) 0.815 3.887 ( 0.201 -0.519 -0.412) 0.692 3.919 ( 1.156 -1.113 -1.750) 2.375 4.036 ( -1.735 -0.186 2.281) 2.871 4.116 ( 0.844 0.109 -0.508) 0.991 4.448 ( -3.031 -1.684 4.454) 5.645 4.590 ( 0.384 -1.301 -0.384) 1.410 4.612 ( -0.546 -0.031 -0.439) 0.701 4.652 ( 0.084 -1.764 0.244) 1.783 5.320 ( -0.370 0.275 1.234) 1.317 5.414 ( 1.854 -1.476 -1.521) 2.816 5.452 ( -1.051 -0.216 0.381) 1.139 5.488 ( 0.667 -0.542 0.661) 1.084 5.537 ( -0.733 1.057 -0.611) 1.424 5.588 ( 0.990 0.577 -1.500) 1.888 5.634 ( -2.730 0.444 2.343) 3.625 5.825 ( 3.991 -1.206 -2.645) 4.937======================= Grid point 60 (29/47) =======================q-point: (-0.50 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.520 ( 3.539 -0.000 -2.376) 4.262 0.532 ( -0.598 0.000 -4.421) 4.461 0.601 ( 1.737 -0.000 -1.780) 2.487 0.635 ( 0.570 -0.000 1.631) 1.727 0.640 ( 1.272 -0.000 -1.341) 1.848 0.745 ( -0.577 0.000 -0.100) 0.585 0.810 ( -2.146 0.000 2.310) 3.153 0.893 ( -3.173 0.000 1.375) 3.458 0.973 ( -0.713 0.000 2.670) 2.764 1.015 ( -0.279 0.000 -0.022) 0.280 1.033 ( 0.797 -0.000 -1.336) 1.556 1.085 ( -0.231 0.000 -1.804) 1.819 1.173 ( -1.272 0.000 -0.823) 1.515 1.240 ( -0.157 0.000 0.255) 0.300 1.241 ( -0.130 0.000 1.091) 1.098 1.281 ( 0.002 -0.000 0.784) 0.784 1.302 ( 1.749 -0.000 0.949) 1.990 1.374 ( -0.769 0.000 0.056) 0.771 1.401 ( 1.552 -0.000 -2.340) 2.808 1.431 ( 3.109 -0.000 -4.013) 5.076 1.515 ( -1.667 0.000 1.681) 2.367 1.588 ( 0.637 -0.000 -1.513) 1.641 1.640 ( -1.511 0.000 2.216) 2.682 1.683 ( -0.566 0.000 0.746) 0.937 1.706 ( -1.651 0.000 1.555) 2.268 1.769 ( -2.026 0.000 3.469) 4.017 1.881 ( 1.390 -0.000 -3.187) 3.477 1.888 ( 1.486 -0.000 -0.649) 1.622 1.916 ( -0.453 0.000 1.274) 1.352 1.976 ( 0.071 -0.000 -0.086) 0.112 1.993 ( -1.323 0.000 1.153) 1.755 2.031 ( 0.433 -0.000 0.793) 0.904 2.041 ( 0.642 -0.000 -1.148) 1.315 2.098 ( 0.513 -0.000 0.866) 1.007 2.125 ( 1.323 -0.000 -1.606) 2.080 2.174 ( 0.199 -0.000 -1.069) 1.088 2.962 ( -0.624 0.000 2.226) 2.311 3.032 ( 0.197 -0.000 0.315) 0.371 3.040 ( -0.263 0.000 -0.608) 0.662 3.064 ( 0.588 -0.000 -0.942) 1.110 3.228 ( -0.173 0.000 0.257) 0.310 3.274 ( 1.006 -0.000 -1.822) 2.082 3.321 ( -0.612 0.000 1.567) 1.682 3.351 ( -0.339 0.000 1.008) 1.063 3.870 ( 0.565 -0.000 -0.534) 0.778 3.896 ( 0.476 -0.000 -2.221) 2.272 4.029 ( -1.692 0.000 2.590) 3.094 4.108 ( 0.864 -0.000 -1.035) 1.348 4.431 ( -1.930 0.000 2.399) 3.079 4.542 ( -0.341 0.000 -1.644) 1.679 4.602 ( 0.649 -0.000 1.475) 1.611 4.654 ( 0.389 -0.000 -0.548) 0.671 5.310 ( -0.085 0.000 0.374) 0.384 5.351 ( 0.517 -0.000 -0.947) 1.080 5.464 ( 0.996 -0.000 -0.051) 0.997 5.512 ( -2.479 0.000 -0.256) 2.492 5.552 ( 0.941 -0.000 1.403) 1.690 5.577 ( 0.659 -0.000 -1.573) 1.706 5.657 ( -3.089 0.000 0.597) 3.146 5.708 ( 2.596 -0.000 -0.550) 2.654======================= Grid point 61 (30/47) =======================q-point: (-0.33 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.476 ( -1.792 1.302 -4.089) 4.650 0.529 ( 0.602 1.293 -1.681) 2.205 0.582 ( 0.344 3.038 0.409) 3.084 0.636 ( 0.089 -0.721 -2.932) 3.021 0.659 ( 0.276 0.611 2.205) 2.305 0.738 ( -0.466 -0.266 -0.536) 0.758 0.787 ( -1.936 0.424 1.561) 2.523 0.873 ( -1.743 -0.887 0.769) 2.101 0.954 ( -2.238 1.854 2.648) 3.932 1.006 ( -0.829 1.564 -1.165) 2.119 1.028 ( 0.247 -1.188 0.830) 1.470 1.093 ( 1.062 -1.412 -1.341) 2.219 1.159 ( -0.826 -0.859 -0.348) 1.242 1.237 ( 0.269 -0.024 -1.072) 1.105 1.243 ( -0.790 0.870 1.766) 2.121 1.286 ( 1.172 0.341 -0.246) 1.245 1.329 ( 0.634 0.695 0.429) 1.034 1.361 ( -0.375 -0.410 0.488) 0.739 1.395 ( 0.971 1.030 -2.701) 3.049 1.442 ( 2.163 0.178 -3.322) 3.968 1.503 ( -1.202 0.255 1.534) 1.965 1.585 ( 0.836 0.359 -1.485) 1.741 1.635 ( -1.691 -0.016 2.826) 3.293 1.681 ( -0.567 -0.145 0.963) 1.127 1.695 ( -1.481 -0.282 1.262) 1.966 1.766 ( -1.383 0.272 3.187) 3.485 1.883 ( 1.904 0.070 -2.858) 3.435 1.908 ( 1.352 0.277 0.043) 1.381 1.929 ( 0.380 -0.813 1.260) 1.547 1.977 ( -0.299 -0.068 -0.004) 0.306 1.981 ( -1.102 -0.140 0.854) 1.402 2.040 ( 0.473 0.096 -0.070) 0.488 2.048 ( 0.958 -0.410 -1.096) 1.513 2.107 ( 0.391 0.604 1.030) 1.256 2.139 ( 1.596 -0.441 -1.835) 2.472 2.170 ( 0.284 -0.149 -1.208) 1.250 2.964 ( -0.974 0.317 2.366) 2.578 3.026 ( -0.145 0.608 -0.792) 1.009 3.031 ( -0.112 0.592 0.304) 0.675 3.062 ( 0.082 0.063 -0.934) 0.940 3.229 ( -0.060 -0.131 0.283) 0.318 3.276 ( 1.108 -0.040 -1.869) 2.173 3.325 ( -0.548 -0.045 1.512) 1.609 3.352 ( -0.408 -0.068 0.868) 0.961 3.878 ( 0.716 -0.160 -0.411) 0.841 3.895 ( 1.018 -0.508 -2.144) 2.427 4.026 ( -1.551 -0.326 2.276) 2.774 4.116 ( 1.020 -0.053 -0.743) 1.263 4.426 ( -1.657 -0.235 2.862) 3.315 4.544 ( 0.685 -1.070 -0.948) 1.585 4.617 ( 0.485 0.309 0.672) 0.884 4.649 ( -0.094 0.303 -0.646) 0.720 5.318 ( 0.288 -0.090 0.488) 0.574 5.367 ( 1.614 -1.371 -1.306) 2.488 5.458 ( -2.435 0.445 -0.427) 2.512 5.490 ( 1.896 0.425 1.609) 2.522 5.561 ( -0.086 0.550 -0.462) 0.724 5.586 ( 0.037 -0.692 -1.836) 1.963 5.620 ( -2.685 -0.598 1.794) 3.285 5.769 ( 4.240 -1.716 -0.671) 4.623======================= Grid point 62 (31/47) =======================q-point: (-0.17 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.405 ( -1.780 1.413 -0.417) 2.311 0.484 ( -0.910 3.169 -0.229) 3.305 0.559 ( -0.273 -0.241 -0.639) 0.735 0.614 ( -2.203 0.074 -0.419) 2.243 0.653 ( 0.010 2.142 1.990) 2.924 0.727 ( -0.401 0.135 -0.960) 1.050 0.778 ( 0.042 -0.018 -0.176) 0.182 0.876 ( 0.863 -0.809 -1.364) 1.806 0.914 ( -2.477 1.298 2.950) 4.065 0.966 ( -0.753 1.072 -0.578) 1.431 1.064 ( 0.307 -1.906 1.351) 2.356 1.118 ( 0.118 -0.668 0.614) 0.914 1.172 ( 0.460 -1.422 0.161) 1.503 1.214 ( -1.480 1.913 1.839) 3.038 1.235 ( 0.365 -0.196 -2.004) 2.046 1.300 ( 1.095 -0.375 -1.339) 1.770 1.319 ( 0.669 0.662 -0.812) 1.242 1.362 ( 0.420 1.669 -2.491) 3.028 1.377 ( 0.310 -0.065 0.849) 0.907 1.439 ( 0.917 0.490 -2.503) 2.710 1.495 ( -0.122 0.192 -0.333) 0.403 1.582 ( 0.688 0.267 -1.196) 1.405 1.632 ( -1.931 -0.038 3.733) 4.204 1.686 ( -0.788 -0.426 1.416) 1.676 1.694 ( -0.872 -0.824 1.457) 1.887 1.767 ( -1.153 0.263 3.266) 3.473 1.889 ( 1.680 0.305 -1.894) 2.550 1.916 ( 0.402 0.603 0.624) 0.957 1.956 ( 0.635 -0.616 0.584) 1.060 1.965 ( -1.159 -0.038 0.694) 1.352 1.982 ( 0.026 -0.258 -0.469) 0.536 2.042 ( 0.505 0.107 -0.623) 0.809 2.061 ( 0.813 -0.504 -0.894) 1.309 2.105 ( 0.347 1.032 0.314) 1.133 2.150 ( 1.329 -0.139 -2.277) 2.640 2.170 ( 0.512 -0.198 -1.006) 1.146 2.958 ( -1.231 0.619 2.269) 2.654 3.012 ( 0.031 0.427 -0.676) 0.800 3.018 ( -0.352 0.847 0.121) 0.925 3.053 ( -0.092 0.144 -0.855) 0.872 3.232 ( -0.076 -0.156 0.296) 0.343 3.279 ( 1.055 0.114 -1.784) 2.076 3.326 ( -0.591 0.015 1.200) 1.337 3.353 ( -0.470 -0.158 0.633) 0.804 3.887 ( 0.588 -0.028 -0.342) 0.681 3.907 ( 1.160 -0.946 -2.004) 2.501 4.027 ( -1.222 -0.341 2.329) 2.652 4.125 ( 0.731 0.049 -0.563) 0.924 4.432 ( -1.530 -0.457 4.010) 4.316 4.571 ( 0.870 -1.639 -0.508) 1.924 4.615 ( 0.162 0.875 -0.076) 0.893 4.638 ( -0.325 0.041 -0.702) 0.774 5.324 ( -0.055 0.064 0.760) 0.765 5.407 ( 1.813 -1.515 -1.322) 2.707 5.439 ( -0.389 -0.354 0.474) 0.708 5.510 ( 0.601 0.901 0.438) 1.169 5.522 ( -1.298 0.583 -1.570) 2.119 5.584 ( -0.401 -0.242 -1.003) 1.107 5.631 ( -0.433 -1.030 3.301) 3.485 5.844 ( 3.668 -1.404 -1.687) 4.275======================= Grid point 67 (32/47) =======================q-point: (-0.33 -0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.413 ( -4.163 0.000 -2.829) 5.033 0.515 ( -3.397 0.000 -0.675) 3.464 0.589 ( -2.964 0.000 -0.358) 2.986 0.607 ( -0.454 0.000 -2.079) 2.128 0.690 ( 0.763 -0.000 2.703) 2.808 0.725 ( -0.484 0.000 -0.384) 0.618 0.773 ( -1.793 0.000 1.848) 2.575 0.859 ( 0.766 -0.000 -0.779) 1.092 0.944 ( -3.275 0.000 2.280) 3.991 0.980 ( -2.432 0.000 -1.068) 2.656 1.038 ( 0.535 -0.000 1.796) 1.874 1.096 ( 2.224 -0.000 -1.580) 2.728 1.145 ( 0.225 -0.000 -0.002) 0.225 1.233 ( 0.171 -0.000 -1.099) 1.112 1.257 ( -0.782 0.000 2.403) 2.527 1.295 ( 0.790 -0.000 -1.834) 1.997 1.346 ( 0.333 -0.000 -0.286) 0.439 1.354 ( 0.230 -0.000 0.658) 0.697 1.396 ( 0.856 -0.000 -2.948) 3.070 1.447 ( 1.265 -0.000 -2.711) 2.991 1.505 ( -0.926 0.000 2.427) 2.598 1.584 ( 0.258 -0.000 -1.538) 1.560 1.631 ( -1.867 0.000 3.375) 3.857 1.678 ( -0.719 0.000 1.167) 1.371 1.681 ( -1.380 0.000 1.205) 1.832 1.774 ( -0.832 0.000 2.765) 2.888 1.895 ( 2.444 -0.000 -2.876) 3.774 1.937 ( 1.619 -0.000 0.035) 1.619 1.938 ( 0.450 -0.000 1.932) 1.983 1.969 ( -1.473 0.000 1.003) 1.782 1.978 ( 0.750 -0.000 -0.529) 0.918 2.045 ( 0.651 -0.000 -0.814) 1.043 2.053 ( 1.214 -0.000 -1.029) 1.592 2.124 ( 0.276 -0.000 0.990) 1.028 2.148 ( 1.910 -0.000 -2.080) 2.824 2.167 ( 0.525 -0.000 -0.968) 1.102 2.968 ( -1.260 0.000 2.581) 2.872 3.022 ( -0.158 0.000 -0.997) 1.010 3.037 ( -0.188 0.000 0.445) 0.483 3.054 ( -0.205 0.000 -0.929) 0.952 3.230 ( 0.040 -0.000 0.276) 0.279 3.281 ( 1.301 -0.000 -1.868) 2.276 3.328 ( -0.496 0.000 1.484) 1.565 3.350 ( -0.612 0.000 0.632) 0.880 3.887 ( 0.937 -0.000 -0.204) 0.959 3.892 ( 1.254 -0.000 -2.115) 2.459 4.020 ( -1.188 0.000 2.222) 2.520 4.125 ( 1.011 -0.000 -0.783) 1.279 4.427 ( -1.177 0.000 3.872) 4.047 4.546 ( 1.370 -0.000 -0.377) 1.420 4.632 ( 0.867 -0.000 -0.223) 0.896 4.640 ( -0.568 0.000 -0.845) 1.018 5.334 ( 0.942 -0.000 0.789) 1.229 5.369 ( 1.862 -0.000 -1.501) 2.392 5.435 ( -0.648 0.000 0.363) 0.743 5.532 ( -2.227 0.000 -2.832) 3.603 5.542 ( 1.783 -0.000 2.945) 3.443 5.563 ( -0.574 0.000 -1.463) 1.571 5.607 ( -0.926 0.000 2.373) 2.547 5.814 ( 4.349 -0.000 -1.070) 4.478======================= Grid point 68 (33/47) =======================q-point: (-0.17 -0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.342 ( -5.576 -1.732 0.480) 5.858 0.448 ( -6.226 -3.352 -2.771) 7.595 0.518 ( -4.586 1.806 2.180) 5.390 0.591 ( -1.489 0.081 1.366) 2.022 0.707 ( 0.960 1.393 0.832) 1.885 0.714 ( -0.588 0.129 0.253) 0.653 0.772 ( 0.161 -0.400 -0.365) 0.565 0.876 ( 2.513 -0.436 -2.286) 3.425 0.905 ( -3.143 0.652 1.829) 3.695 0.943 ( -2.057 -0.491 -0.812) 2.266 1.063 ( -0.036 -0.799 2.601) 2.721 1.122 ( 1.806 -0.445 -0.620) 1.960 1.168 ( 1.562 -1.104 0.178) 1.921 1.225 ( -0.518 0.188 0.163) 0.574 1.243 ( -0.478 2.121 0.713) 2.288 1.294 ( 0.719 -0.391 -2.003) 2.164 1.338 ( 0.115 0.921 -0.611) 1.111 1.368 ( 0.866 -0.204 -1.076) 1.396 1.380 ( 0.317 0.429 -1.983) 2.053 1.438 ( 0.392 0.503 -2.007) 2.106 1.502 ( -0.433 0.930 1.121) 1.520 1.576 ( -0.182 -0.253 -1.323) 1.359 1.631 ( -2.033 -0.218 4.162) 4.637 1.675 ( -1.091 -0.343 1.541) 1.919 1.683 ( -0.772 -0.715 1.728) 2.023 1.774 ( -1.807 0.288 2.839) 3.378 1.909 ( 2.085 0.437 -1.967) 2.899 1.943 ( 0.678 1.183 0.913) 1.641 1.956 ( -0.775 0.130 0.685) 1.043 1.966 ( 1.084 -0.293 0.507) 1.232 1.987 ( 1.046 0.150 -0.797) 1.324 2.049 ( 1.020 0.147 -1.104) 1.510 2.065 ( 1.193 -0.052 -0.749) 1.410 2.125 ( 0.109 0.911 0.204) 0.940 2.157 ( 1.668 0.269 -2.119) 2.710 2.172 ( 0.836 -0.130 -0.890) 1.228 2.966 ( -1.189 0.525 2.822) 3.107 3.011 ( -0.076 0.247 -0.917) 0.953 3.027 ( -0.512 1.037 0.281) 1.191 3.045 ( -0.114 -0.093 -0.895) 0.907 3.233 ( 0.071 -0.029 0.192) 0.207 3.285 ( 1.255 0.172 -1.736) 2.149 3.329 ( -0.569 0.228 1.212) 1.359 3.347 ( -0.513 -0.237 0.480) 0.741 3.896 ( 0.906 0.164 -0.670) 1.139 3.902 ( 1.240 -0.378 -1.376) 1.891 4.024 ( -0.880 -0.386 2.408) 2.593 4.130 ( 0.569 0.142 -0.961) 1.126 4.449 ( -0.625 0.250 6.435) 6.470 4.572 ( 1.800 -0.493 -0.101) 1.869 4.622 ( -0.422 0.423 -0.759) 0.966 4.638 ( 0.760 0.422 -1.059) 1.370 5.338 ( 0.115 1.236 0.863) 1.512 5.406 ( 2.313 -1.606 -1.212) 3.066 5.445 ( 0.794 0.154 0.966) 1.259 5.486 ( -1.145 -0.220 -1.830) 2.170 5.539 ( 0.126 0.813 -0.631) 1.037 5.572 ( -0.825 0.204 1.496) 1.720 5.623 ( -0.806 -1.716 2.435) 3.087 5.864 ( 3.199 -0.773 -2.658) 4.231======================= Grid point 74 (34/47) =======================q-point: (-0.17 -0.17 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.244 ( -6.836 0.000 3.157) 7.530 0.271 ( -9.998 0.000 -2.686) 10.353 0.460 ( -10.022 0.000 9.233) 13.627 0.591 ( 0.166 -0.000 0.728) 0.747 0.699 ( -1.133 0.000 -0.136) 1.142 0.737 ( 1.434 -0.000 -2.028) 2.484 0.771 ( 1.545 -0.000 -2.888) 3.275 0.875 ( -2.736 0.000 0.567) 2.794 0.892 ( 1.535 -0.000 -3.582) 3.897 0.903 ( -0.734 0.000 0.039) 0.735 1.077 ( -0.529 0.000 3.827) 3.864 1.141 ( 2.148 -0.000 -1.214) 2.468 1.188 ( 1.900 -0.000 0.313) 1.925 1.225 ( -0.395 0.000 1.089) 1.158 1.258 ( -0.536 0.000 0.169) 0.562 1.290 ( 1.518 -0.000 -1.880) 2.417 1.323 ( -1.356 0.000 -1.350) 1.913 1.369 ( 0.258 -0.000 -1.911) 1.928 1.385 ( 1.915 -0.000 -1.339) 2.337 1.434 ( -0.138 0.000 -1.071) 1.080 1.514 ( -0.682 0.000 1.555) 1.698 1.559 ( -0.177 0.000 -1.766) 1.774 1.627 ( -2.191 0.000 4.123) 4.669 1.675 ( -1.102 0.000 3.507) 3.676 1.680 ( -0.403 0.000 1.546) 1.598 1.761 ( -2.956 0.000 3.091) 4.277 1.923 ( 0.764 -0.000 -1.327) 1.531 1.959 ( 1.107 -0.000 -0.107) 1.112 1.973 ( 1.051 -0.000 -0.372) 1.115 1.984 ( 0.998 -0.000 1.047) 1.446 1.996 ( 0.882 -0.000 -0.698) 1.125 2.058 ( 1.183 -0.000 -1.292) 1.752 2.082 ( 1.669 -0.000 -0.425) 1.722 2.133 ( 0.240 -0.000 -0.847) 0.880 2.170 ( 1.634 -0.000 -1.710) 2.366 2.176 ( 0.770 -0.000 -0.680) 1.028 2.983 ( 0.055 -0.000 3.307) 3.307 3.006 ( 0.024 -0.000 -0.792) 0.792 3.032 ( -0.657 0.000 0.387) 0.763 3.036 ( -0.027 0.000 -0.943) 0.944 3.235 ( 0.170 -0.000 0.050) 0.177 3.292 ( 1.165 -0.000 -1.529) 1.922 3.331 ( -0.557 0.000 0.977) 1.124 3.342 ( -0.292 0.000 0.538) 0.612 3.904 ( 1.511 -0.000 -1.640) 2.230 3.912 ( 0.668 -0.000 0.291) 0.729 4.025 ( -1.015 0.000 2.626) 2.815 4.128 ( 0.137 -0.000 -1.617) 1.622 4.533 ( 3.524 -0.000 10.974) 11.526 4.605 ( 2.845 -0.000 0.574) 2.903 4.621 ( 0.243 -0.000 1.758) 1.775 4.638 ( 0.476 -0.000 -1.916) 1.974 5.373 ( 0.711 -0.000 1.425) 1.592 5.404 ( 1.777 -0.000 -2.490) 3.059 5.465 ( 0.514 -0.000 -0.399) 0.651 5.477 ( 1.462 -0.000 1.653) 2.207 5.533 ( -0.080 0.000 -0.944) 0.947 5.574 ( -1.743 0.000 1.964) 2.626 5.602 ( -2.436 0.000 2.006) 3.156 5.856 ( 0.416 -0.000 -7.475) 7.487======================= Grid point 75 (35/47) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.418 ( -0.856 0.000 -5.343) 5.411 0.418 ( 0.856 -0.000 5.343) 5.411 0.462 ( -2.812 0.000 -9.861) 10.254 0.462 ( 2.812 -0.000 9.861) 10.254 0.658 ( 0.562 -0.000 -2.787) 2.843 0.658 ( -0.562 0.000 2.787) 2.843 0.723 ( 4.837 -0.000 -8.581) 9.851 0.723 ( -4.837 0.000 8.581) 9.851 0.853 ( 0.664 -0.000 -1.415) 1.563 0.853 ( -0.664 0.000 1.415) 1.563 1.155 ( 0.577 -0.000 -1.256) 1.382 1.155 ( -0.577 0.000 1.256) 1.382 1.224 ( -0.111 0.000 -0.282) 0.303 1.224 ( 0.111 -0.000 0.282) 0.303 1.274 ( 0.741 -0.000 -1.140) 1.360 1.274 ( -0.741 0.000 1.140) 1.360 1.321 ( -0.214 0.000 -1.680) 1.694 1.321 ( 0.214 -0.000 1.680) 1.694 1.410 ( -0.298 0.000 -0.255) 0.392 1.410 ( 0.298 -0.000 0.255) 0.392 1.516 ( 0.636 -0.000 -0.764) 0.993 1.516 ( -0.636 0.000 0.764) 0.993 1.679 ( 0.858 -0.000 -1.709) 1.912 1.679 ( -0.858 0.000 1.709) 1.912 1.829 ( 1.843 -0.000 -3.797) 4.221 1.829 ( -1.843 0.000 3.797) 4.221 1.876 ( 1.016 -0.000 -3.348) 3.499 1.876 ( -1.016 0.000 3.348) 3.499 2.018 ( -0.458 0.000 -1.129) 1.219 2.018 ( 0.458 -0.000 1.129) 1.219 2.022 ( 0.326 -0.000 -2.260) 2.284 2.022 ( -0.326 0.000 2.260) 2.284 2.081 ( 0.810 -0.000 -1.987) 2.145 2.081 ( -0.810 0.000 1.987) 2.145 2.168 ( 0.375 -0.000 -0.458) 0.592 2.168 ( -0.375 0.000 0.458) 0.592 3.004 ( -1.011 0.000 0.113) 1.017 3.004 ( 1.011 -0.000 -0.113) 1.017 3.019 ( 1.174 -0.000 -0.762) 1.400 3.019 ( -1.174 0.000 0.762) 1.400 3.271 ( 0.150 -0.000 -1.179) 1.188 3.271 ( -0.150 0.000 1.179) 1.188 3.353 ( 0.516 -0.000 -0.684) 0.857 3.353 ( -0.516 0.000 0.684) 0.857 3.930 ( -1.176 0.000 0.062) 1.177 3.930 ( 1.176 -0.000 -0.062) 1.177 4.078 ( 0.904 -0.000 -1.717) 1.940 4.078 ( -0.904 0.000 1.717) 1.940 4.583 ( -1.019 0.000 0.167) 1.032 4.583 ( 1.019 -0.000 -0.167) 1.032 4.829 ( -8.016 0.000 -4.043) 8.978 4.829 ( 8.016 -0.000 4.043) 8.978 5.333 ( 1.714 -0.000 -3.364) 3.775 5.333 ( -1.714 0.000 3.364) 3.775 5.507 ( -0.552 0.000 -0.393) 0.677 5.507 ( 0.552 -0.000 0.393) 0.677 5.523 ( -1.672 0.000 0.435) 1.728 5.523 ( 1.672 -0.000 -0.435) 1.728 5.608 ( 2.834 -0.000 -2.329) 3.668 5.608 ( -2.834 0.000 2.329) 3.668======================= Grid point 77 (36/47) =======================q-point: ( 0.17 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.341 ( 0.548 0.450 -7.979) 8.011 0.433 ( 0.873 -4.791 -6.886) 8.434 0.463 ( 1.073 0.927 4.516) 4.734 0.555 ( 0.100 -0.283 7.264) 7.270 0.654 ( 0.912 -0.315 -0.391) 1.041 0.675 ( 0.508 -0.816 0.954) 1.354 0.746 ( -0.148 -1.188 3.532) 3.729 0.765 ( 4.219 -1.628 -2.510) 5.172 0.872 ( 1.494 -1.040 -0.300) 1.844 0.878 ( 1.704 -1.648 0.189) 2.378 1.144 ( -0.804 0.270 -0.693) 1.095 1.153 ( -1.597 -0.565 1.405) 2.201 1.221 ( 0.202 0.344 -0.714) 0.817 1.233 ( 1.017 0.327 0.420) 1.148 1.256 ( -1.247 0.732 -0.657) 1.588 1.268 ( -1.055 0.072 0.606) 1.219 1.304 ( 0.716 0.673 -1.639) 1.911 1.323 ( -0.544 0.575 0.814) 1.135 1.393 ( -1.081 0.660 0.051) 1.268 1.408 ( -0.263 0.382 0.355) 0.584 1.509 ( -0.061 0.867 0.012) 0.870 1.532 ( 1.525 -0.469 -0.306) 1.624 1.677 ( -0.047 0.182 0.027) 0.190 1.684 ( 0.450 -0.334 -0.223) 0.603 1.813 ( 0.653 0.946 -3.352) 3.543 1.821 ( -0.795 0.539 0.679) 1.176 1.874 ( 1.147 0.069 -1.506) 1.894 1.891 ( -0.790 0.197 4.451) 4.524 1.996 ( -0.423 0.295 -1.958) 2.025 2.006 ( -0.989 0.776 0.132) 1.264 2.011 ( -0.465 0.291 -0.971) 1.115 2.040 ( -0.495 0.226 3.192) 3.238 2.069 ( 0.124 0.566 -1.528) 1.634 2.072 ( -1.378 0.530 1.709) 2.258 2.162 ( -0.628 0.346 0.464) 0.854 2.166 ( -0.097 0.356 -0.045) 0.372 2.989 ( -1.123 0.287 0.876) 1.453 3.010 ( 0.390 0.579 -0.018) 0.698 3.014 ( -0.128 0.012 0.600) 0.613 3.028 ( 0.549 0.023 -0.527) 0.762 3.256 ( -0.203 0.424 -1.302) 1.384 3.267 ( -0.773 0.536 1.141) 1.479 3.349 ( -0.552 0.000 0.406) 0.685 3.354 ( 0.362 -0.001 -0.892) 0.963 3.905 ( -1.400 0.524 0.033) 1.495 3.929 ( 0.312 1.068 -0.759) 1.347 4.077 ( -0.317 0.052 0.406) 0.518 4.089 ( 0.673 -0.631 -0.282) 0.965 4.571 ( -1.067 0.221 0.994) 1.475 4.594 ( 0.915 0.410 0.039) 1.003 4.663 ( -7.254 2.672 0.815) 7.773 4.809 ( -2.648 8.313 0.151) 8.726 5.335 ( 0.062 -0.111 0.132) 0.183 5.399 ( 2.798 -1.300 0.817) 3.191 5.483 ( -1.006 0.457 0.867) 1.404 5.499 ( -0.801 -0.579 -0.145) 0.999 5.513 ( 0.325 1.215 -0.584) 1.387 5.571 ( 3.285 0.457 0.488) 3.353 5.609 ( -1.652 -3.840 1.209) 4.352 5.697 ( 4.931 -4.743 -1.785) 7.071======================= Grid point 78 (37/47) =======================q-point: ( 0.33 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.359 ( 3.121 -2.297 -1.099) 4.028 0.481 ( 1.905 -0.416 -1.400) 2.401 0.485 ( 0.822 -4.189 -2.821) 5.117 0.578 ( -1.803 0.592 4.134) 4.548 0.679 ( -0.017 -0.148 3.132) 3.135 0.703 ( 2.570 -0.185 -2.340) 3.480 0.783 ( -1.836 -1.566 5.156) 5.693 0.816 ( 3.457 -0.311 -3.927) 5.241 0.908 ( 1.295 -0.991 0.207) 1.644 0.935 ( 2.281 -1.888 -0.675) 3.037 1.122 ( -0.675 0.380 -0.639) 1.004 1.149 ( -1.730 -0.897 1.300) 2.343 1.210 ( -0.099 0.212 -0.737) 0.773 1.223 ( -0.829 0.479 -1.139) 1.488 1.242 ( 1.649 1.367 -0.293) 2.162 1.257 ( -1.518 0.321 2.177) 2.673 1.300 ( 0.273 0.348 -0.237) 0.502 1.309 ( -0.192 0.448 -0.036) 0.489 1.375 ( -0.327 -0.057 -0.038) 0.334 1.401 ( -0.263 0.309 -0.020) 0.406 1.492 ( -0.178 1.060 -0.254) 1.104 1.557 ( 1.257 -0.304 -0.289) 1.325 1.675 ( 0.022 0.125 0.136) 0.186 1.696 ( 0.444 -0.502 -0.250) 0.715 1.786 ( 0.216 0.730 -1.975) 2.117 1.807 ( -0.486 0.549 0.269) 0.782 1.881 ( 0.772 0.060 -0.657) 1.015 1.904 ( -0.388 0.433 2.920) 2.978 1.972 ( -0.193 0.757 -0.766) 1.094 1.982 ( -0.735 0.684 -0.078) 1.007 1.995 ( -0.609 -0.382 -1.316) 1.499 2.040 ( -0.940 0.519 1.997) 2.268 2.052 ( -0.123 0.521 -0.879) 1.029 2.063 ( -0.678 0.161 1.224) 1.409 2.151 ( -0.479 0.312 0.227) 0.615 2.158 ( -0.111 0.383 0.001) 0.398 2.980 ( -0.703 0.023 0.957) 1.187 3.004 ( 0.739 1.000 -0.790) 1.473 3.016 ( -0.202 -0.072 0.691) 0.724 3.028 ( -0.031 -0.218 -0.496) 0.542 3.245 ( 0.305 0.019 -0.999) 1.045 3.256 ( -0.838 0.447 1.063) 1.425 3.346 ( -0.392 -0.083 0.481) 0.626 3.352 ( 0.246 0.052 -0.893) 0.928 3.887 ( -0.726 0.031 0.288) 0.781 3.909 ( 0.069 1.114 -0.949) 1.465 4.074 ( -0.241 0.045 0.353) 0.430 4.103 ( 0.390 -0.397 -0.167) 0.581 4.552 ( -2.161 1.063 2.951) 3.809 4.587 ( -0.335 0.979 -0.883) 1.360 4.599 ( -0.606 0.036 0.449) 0.755 4.662 ( -2.180 3.797 -2.809) 5.202 5.340 ( 0.195 -0.263 0.102) 0.343 5.412 ( -0.282 0.455 0.037) 0.536 5.460 ( -1.520 0.112 -0.113) 1.528 5.492 ( 0.014 1.097 -0.780) 1.346 5.513 ( 0.985 0.118 0.504) 1.112 5.572 ( -0.228 0.679 -0.129) 0.727 5.683 ( 1.053 -2.615 1.348) 3.124 5.798 ( 2.321 -2.134 0.356) 3.173======================= Grid point 79 (38/47) =======================q-point: ( 0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.402 ( -0.000 0.000 0.000) 0.000 0.500 ( -0.000 0.000 0.000) 0.000 0.533 ( 0.000 -0.000 -0.000) 0.000 0.554 ( -0.000 0.000 0.000) 0.000 0.692 ( -0.000 0.000 0.000) 0.000 0.710 ( -0.000 0.000 -0.000) 0.000 0.802 ( 0.000 0.000 -0.000) 0.000 0.824 ( -0.000 0.000 0.000) 0.000 0.928 ( -0.000 0.000 -0.000) 0.000 0.966 ( -0.000 0.000 0.000) 0.000 1.112 ( 0.000 0.000 -0.000) 0.000 1.148 ( -0.000 0.000 0.000) 0.000 1.208 ( -0.000 0.000 0.000) 0.000 1.209 ( 0.000 -0.000 -0.000) 0.000 1.239 ( -0.000 0.000 -0.000) 0.000 1.249 ( -0.000 0.000 -0.000) 0.000 1.296 ( -0.000 0.000 0.000) 0.000 1.307 ( -0.000 0.000 0.000) 0.000 1.386 ( -0.000 0.000 -0.000) 0.000 1.387 ( -0.000 0.000 0.000) 0.000 1.480 ( -0.000 0.000 -0.000) 0.000 1.568 ( -0.000 0.000 0.000) 0.000 1.675 ( -0.000 0.000 -0.000) 0.000 1.703 ( -0.000 0.000 0.000) 0.000 1.776 ( -0.000 0.000 -0.000) 0.000 1.799 ( -0.000 0.000 0.000) 0.000 1.883 ( -0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 -0.000) 0.000 1.964 ( -0.000 0.000 -0.000) 0.000 1.970 ( -0.000 0.000 0.000) 0.000 1.988 ( -0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 -0.000) 0.000 2.044 ( -0.000 0.000 0.000) 0.000 2.061 ( -0.000 0.000 0.000) 0.000 2.145 ( -0.000 0.000 -0.000) 0.000 2.154 ( -0.000 0.000 0.000) 0.000 2.979 ( -0.000 0.000 0.000) 0.000 2.998 ( -0.000 0.000 -0.000) 0.000 3.018 ( -0.000 0.000 -0.000) 0.000 3.028 ( -0.000 0.000 0.000) 0.000 3.247 ( 0.000 0.000 -0.000) 0.000 3.248 ( -0.000 0.000 0.000) 0.000 3.347 ( -0.000 0.000 0.000) 0.000 3.348 ( -0.000 0.000 -0.000) 0.000 3.885 ( -0.000 0.000 -0.000) 0.000 3.895 ( -0.000 0.000 0.000) 0.000 4.074 ( -0.000 0.000 0.000) 0.000 4.108 ( -0.000 0.000 -0.000) 0.000 4.543 ( -0.000 0.000 -0.000) 0.000 4.562 ( -0.000 0.000 0.000) 0.000 4.604 ( -0.000 0.000 0.000) 0.000 4.613 ( -0.000 0.000 -0.000) 0.000 5.345 ( -0.000 0.000 -0.000) 0.000 5.405 ( -0.000 0.000 0.000) 0.000 5.447 ( -0.000 0.000 0.000) 0.000 5.480 ( -0.000 0.000 -0.000) 0.000 5.521 ( -0.000 0.000 0.000) 0.000 5.563 ( -0.000 0.000 -0.000) 0.000 5.713 ( -0.000 0.000 0.000) 0.000 5.828 ( -0.000 0.000 -0.000) 0.000======================= Grid point 84 (39/47) =======================q-point: ( 0.17 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.332 ( 5.247 -0.000 -7.268) 8.964 0.370 ( 3.365 -0.000 -5.797) 6.703 0.518 ( 1.315 -0.000 3.070) 3.339 0.563 ( -3.074 0.000 3.920) 4.982 0.674 ( -1.173 0.000 3.065) 3.282 0.695 ( 3.961 -0.000 -0.322) 3.974 0.773 ( -0.904 0.000 6.750) 6.810 0.810 ( 7.240 -0.000 -6.178) 9.517 0.895 ( 1.675 -0.000 1.256) 2.094 0.899 ( 3.885 -0.000 -1.936) 4.340 1.121 ( -2.602 0.000 0.963) 2.774 1.131 ( -1.204 0.000 -0.535) 1.318 1.219 ( 0.606 -0.000 -2.527) 2.599 1.237 ( -1.110 0.000 -1.210) 1.642 1.254 ( -1.455 0.000 1.728) 2.259 1.262 ( 1.668 -0.000 1.471) 2.224 1.314 ( 1.272 -0.000 -1.286) 1.809 1.316 ( -1.536 0.000 1.010) 1.838 1.379 ( -1.475 0.000 -0.028) 1.475 1.404 ( -1.146 0.000 1.235) 1.685 1.531 ( 0.528 -0.000 0.836) 0.989 1.542 ( 1.672 -0.000 -1.198) 2.057 1.680 ( 0.779 -0.000 -1.662) 1.836 1.683 ( -0.397 0.000 1.100) 1.170 1.802 ( 1.394 -0.000 -5.882) 6.045 1.815 ( -1.536 0.000 1.915) 2.455 1.881 ( 0.383 -0.000 -0.402) 0.555 1.912 ( -1.177 0.000 4.696) 4.841 1.984 ( 0.910 -0.000 -2.274) 2.449 1.993 ( -1.818 0.000 0.187) 1.828 1.996 ( -0.869 0.000 -0.656) 1.089 2.050 ( -1.757 0.000 2.430) 2.999 2.060 ( -0.354 0.000 -1.407) 1.450 2.068 ( -1.323 0.000 2.685) 2.993 2.156 ( -1.109 0.000 0.894) 1.424 2.166 ( -0.019 0.000 -0.358) 0.359 2.983 ( -0.975 0.000 1.502) 1.790 3.012 ( -0.106 0.000 0.858) 0.865 3.022 ( 0.350 -0.000 -0.768) 0.844 3.037 ( 0.653 -0.000 -0.197) 0.682 3.247 ( -0.056 0.000 -1.132) 1.134 3.264 ( -1.139 0.000 1.049) 1.548 3.345 ( -0.419 0.000 0.347) 0.544 3.352 ( 0.292 -0.000 -0.840) 0.889 3.888 ( -1.312 0.000 0.015) 1.312 3.929 ( -0.486 0.000 -1.063) 1.169 4.080 ( 0.889 -0.000 -2.171) 2.346 4.088 ( -0.565 0.000 2.234) 2.304 4.568 ( -0.589 0.000 1.038) 1.194 4.593 ( -5.570 0.000 2.111) 5.957 4.612 ( 0.710 -0.000 0.356) 0.794 4.761 ( -8.275 0.000 -3.717) 9.072 5.350 ( -0.577 0.000 2.160) 2.236 5.399 ( 0.237 -0.000 -1.454) 1.473 5.464 ( -1.707 0.000 -0.068) 1.708 5.504 ( -0.089 0.000 1.195) 1.198 5.516 ( -0.748 0.000 -0.978) 1.231 5.591 ( 1.780 -0.000 0.033) 1.781 5.676 ( 3.487 -0.000 -4.491) 5.686 5.688 ( 4.151 -0.000 6.290) 7.537======================= Grid point 85 (40/47) =======================q-point: ( 0.33 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.399 ( 4.669 -1.251 -0.648) 4.877 0.425 ( 5.667 -3.245 -4.690) 8.040 0.504 ( -0.377 2.360 0.430) 2.428 0.581 ( -1.186 -1.453 3.272) 3.772 0.681 ( -1.471 -0.646 3.081) 3.474 0.734 ( 2.427 0.886 -1.632) 3.056 0.795 ( -0.854 0.469 4.740) 4.839 0.856 ( 5.333 1.045 -5.410) 7.668 0.929 ( 1.859 -0.093 0.695) 1.987 0.948 ( 3.532 -0.699 -1.917) 4.079 1.096 ( -2.176 -0.564 0.347) 2.274 1.115 ( -1.394 -1.161 -0.167) 1.822 1.204 ( 0.390 0.073 -2.974) 3.000 1.213 ( -0.430 0.463 -0.723) 0.960 1.254 ( -0.677 -0.155 1.515) 1.666 1.289 ( 1.547 1.397 0.036) 2.085 1.305 ( -1.148 0.345 2.825) 3.069 1.319 ( 0.596 0.667 -0.226) 0.922 1.364 ( -0.479 -0.685 0.045) 0.837 1.396 ( -1.141 0.052 1.155) 1.624 1.521 ( 0.742 2.146 -0.229) 2.282 1.564 ( 0.706 -0.546 -0.433) 0.992 1.676 ( -0.001 0.201 -0.300) 0.361 1.691 ( 0.276 -0.660 -0.084) 0.720 1.780 ( 1.394 0.187 -5.025) 5.218 1.805 ( -1.562 0.238 1.979) 2.533 1.876 ( -0.636 -0.209 -0.696) 0.965 1.918 ( -1.838 0.329 3.593) 4.049 1.968 ( -1.538 0.194 0.583) 1.656 1.978 ( -0.660 0.336 -0.268) 0.788 1.992 ( 2.519 0.210 -2.485) 3.544 2.037 ( -1.490 -0.194 1.500) 2.123 2.044 ( -0.560 0.102 -1.027) 1.175 2.068 ( -1.220 0.397 2.821) 3.099 2.146 ( -1.126 0.076 1.093) 1.571 2.161 ( 0.198 0.265 -0.815) 0.880 2.983 ( -0.507 0.224 1.613) 1.706 3.017 ( 0.415 0.234 -0.188) 0.512 3.023 ( 0.327 -0.246 -0.430) 0.594 3.033 ( 0.498 1.281 -0.227) 1.393 3.243 ( 0.416 -0.066 -0.872) 0.968 3.254 ( -1.043 0.182 1.049) 1.490 3.344 ( -0.216 -0.091 0.571) 0.618 3.351 ( 0.284 0.076 -0.625) 0.691 3.875 ( -0.792 -0.262 0.286) 0.882 3.908 ( -0.606 0.426 -1.090) 1.318 4.074 ( 0.461 0.093 -1.468) 1.541 4.098 ( -0.628 -0.499 1.461) 1.667 4.544 ( -2.936 0.213 2.420) 3.811 4.568 ( -0.822 -0.242 -1.106) 1.400 4.613 ( 0.035 1.153 -0.483) 1.250 4.637 ( -2.295 0.770 -2.145) 3.235 5.347 ( -0.261 0.447 0.493) 0.714 5.391 ( -1.332 -0.898 -0.546) 1.697 5.451 ( 0.137 0.229 0.579) 0.637 5.482 ( -1.403 -0.082 -1.222) 1.862 5.518 ( -0.042 0.081 0.876) 0.880 5.603 ( 0.866 1.516 -0.588) 1.843 5.676 ( 1.382 -0.951 -1.903) 2.537 5.784 ( -0.697 -2.633 3.245) 4.237======================= Grid point 86 (41/47) =======================q-point: ( 0.50 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.420 ( -0.103 1.524 -0.047) 1.528 0.483 ( 1.473 0.246 -3.203) 3.534 0.531 ( 3.359 -1.810 -0.324) 3.829 0.587 ( -1.289 1.049 2.896) 3.339 0.690 ( -2.042 -0.655 3.388) 4.010 0.708 ( 0.097 2.140 -2.059) 2.972 0.819 ( 1.543 0.105 1.043) 1.866 0.854 ( 2.677 2.490 -3.506) 5.066 0.946 ( 0.880 1.369 0.142) 1.634 0.972 ( 0.608 0.531 -0.645) 1.033 1.087 ( -1.045 -1.658 -0.074) 1.961 1.124 ( -1.010 -2.174 0.046) 2.398 1.197 ( 0.560 -0.727 -2.094) 2.287 1.207 ( 0.207 -0.343 -0.464) 0.614 1.254 ( 0.493 1.159 0.655) 1.419 1.277 ( 0.435 1.628 0.507) 1.760 1.302 ( 0.488 0.808 -0.209) 0.967 1.311 ( -0.679 0.692 1.325) 1.642 1.381 ( -1.047 -0.605 1.635) 2.034 1.386 ( 0.060 -0.065 -0.203) 0.221 1.503 ( 1.216 1.679 -0.480) 2.127 1.565 ( -0.681 0.205 0.108) 0.719 1.672 ( -0.236 -0.003 0.170) 0.291 1.701 ( -0.061 -0.287 -0.194) 0.352 1.771 ( 1.527 -0.350 -3.525) 3.857 1.796 ( -1.298 -0.112 1.736) 2.170 1.867 ( -0.365 -0.713 -1.133) 1.387 1.904 ( -2.115 0.341 2.051) 2.965 1.958 ( -0.704 -0.249 1.026) 1.269 1.970 ( 0.214 -0.089 -0.386) 0.450 2.009 ( 2.506 0.398 -1.858) 3.145 2.031 ( -0.404 -0.054 -0.246) 0.476 2.037 ( -0.954 -0.537 1.414) 1.788 2.064 ( -0.573 0.289 1.133) 1.302 2.141 ( -0.804 -0.229 1.294) 1.540 2.154 ( 0.405 0.123 -1.262) 1.332 2.984 ( -0.194 0.316 1.328) 1.379 3.008 ( 0.538 1.084 -1.211) 1.712 3.024 ( 0.298 0.457 0.094) 0.554 3.031 ( 0.427 -0.008 0.122) 0.444 3.246 ( 0.332 -0.147 -0.636) 0.733 3.247 ( -0.527 0.001 0.698) 0.874 3.348 ( 0.082 -0.068 0.216) 0.241 3.350 ( 0.098 0.060 0.075) 0.137 3.877 ( -0.402 -0.748 0.528) 1.000 3.891 ( -0.360 0.055 -0.738) 0.823 4.072 ( 0.603 -0.142 -1.268) 1.411 4.102 ( -0.913 -0.359 1.111) 1.483 4.528 ( -0.370 -0.498 -1.885) 1.985 4.542 ( -1.349 -1.094 0.294) 1.761 4.612 ( 0.366 -0.272 1.254) 1.335 4.620 ( 0.350 0.749 -0.246) 0.862 5.343 ( 0.025 -0.256 -0.465) 0.532 5.383 ( -1.623 -1.209 0.256) 2.040 5.453 ( -0.033 -0.113 -0.507) 0.521 5.482 ( 1.424 0.054 1.201) 1.863 5.513 ( -0.575 0.586 0.323) 0.882 5.586 ( 0.489 1.022 -0.596) 1.280 5.695 ( 0.322 -1.475 -2.053) 2.549 5.799 ( -3.089 -1.479 1.648) 3.801======================= Grid point 87 (42/47) =======================q-point: (-0.33 0.17 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.393 ( 0.870 2.816 0.792) 3.052 0.454 ( -1.074 0.923 -2.226) 2.638 0.542 ( -2.055 2.112 4.020) 4.984 0.571 ( 0.740 1.010 -3.654) 3.863 0.675 ( 0.828 1.158 -2.043) 2.490 0.687 ( -2.015 0.063 2.506) 3.217 0.819 ( 0.710 3.507 -0.627) 3.633 0.829 ( 0.817 1.926 -0.748) 2.222 0.921 ( 0.027 2.265 -0.251) 2.279 0.942 ( -1.389 2.215 0.152) 2.619 1.114 ( 0.438 -2.226 0.468) 2.317 1.142 ( -0.649 -2.173 -0.411) 2.304 1.207 ( 0.511 -0.900 -1.054) 1.477 1.212 ( -0.364 -0.584 0.102) 0.696 1.251 ( 2.423 1.178 -1.974) 3.340 1.275 ( 0.200 0.912 2.352) 2.531 1.290 ( -1.392 0.145 1.073) 1.764 1.306 ( 0.374 -0.023 -0.861) 0.939 1.377 ( -0.133 -0.228 0.775) 0.818 1.393 ( -0.410 -0.548 -0.011) 0.685 1.504 ( 1.472 0.662 -0.280) 1.638 1.544 ( -1.615 0.483 0.382) 1.728 1.673 ( 0.231 -0.092 0.088) 0.264 1.693 ( -0.751 0.181 -0.117) 0.781 1.783 ( 1.327 -0.926 -1.512) 2.215 1.797 ( -0.951 -0.791 1.323) 1.812 1.868 ( -0.056 -0.557 -0.617) 0.833 1.883 ( -1.311 -0.059 0.133) 1.319 1.971 ( 0.269 -0.897 1.018) 1.383 1.980 ( 0.542 -0.806 -0.346) 1.031 2.023 ( 1.123 0.673 0.091) 1.313 2.030 ( 0.140 -0.338 -0.536) 0.649 2.045 ( -0.297 -0.943 0.745) 1.238 2.060 ( -0.137 -0.083 -0.525) 0.549 2.148 ( -0.361 -0.539 1.178) 1.345 2.154 ( 0.539 -0.339 -1.267) 1.418 2.986 ( 0.204 0.228 0.380) 0.488 2.995 ( -0.114 0.360 -0.172) 0.415 3.024 ( 0.594 0.452 -0.299) 0.805 3.034 ( -0.019 0.246 0.066) 0.255 3.247 ( -0.342 -0.180 1.033) 1.103 3.251 ( 0.504 -0.443 -1.049) 1.245 3.350 ( 0.512 0.046 -0.556) 0.757 3.353 ( -0.344 -0.077 0.889) 0.956 3.887 ( 0.298 -0.631 -0.308) 0.762 3.892 ( -0.415 -1.185 0.543) 1.368 4.077 ( 0.986 -0.096 -1.052) 1.445 4.098 ( -1.149 -0.075 0.881) 1.449 4.538 ( 2.053 -1.902 -3.249) 4.288 4.559 ( -1.748 -2.287 2.269) 3.665 4.618 ( 1.427 0.132 -0.589) 1.549 4.640 ( -0.229 -2.163 1.317) 2.542 5.348 ( 0.717 0.006 -0.388) 0.815 5.382 ( -1.875 -1.391 0.486) 2.385 5.462 ( 0.728 -0.809 -0.277) 1.123 5.492 ( -0.854 0.085 0.192) 0.879 5.517 ( 2.001 0.578 0.970) 2.298 5.575 ( -0.552 0.552 -0.402) 0.878 5.697 ( 1.582 0.579 -2.439) 2.964 5.769 ( -4.201 0.013 1.399) 4.427======================= Grid point 88 (43/47) =======================q-point: (-0.17 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.402 ( -0.868 0.627 -5.986) 6.081 0.402 ( 0.868 0.627 5.986) 6.081 0.521 ( 0.656 2.267 -5.793) 6.255 0.521 ( -0.656 2.267 5.793) 6.255 0.668 ( 1.485 0.663 -2.812) 3.248 0.668 ( -1.485 0.663 2.812) 3.248 0.777 ( 2.748 3.456 -6.568) 7.913 0.777 ( -2.748 3.456 6.568) 7.913 0.892 ( 1.091 2.355 -2.373) 3.516 0.892 ( -1.091 2.355 2.373) 3.516 1.152 ( -0.241 -0.864 -1.509) 1.755 1.152 ( 0.241 -0.864 1.509) 1.755 1.217 ( 0.375 -0.540 -0.817) 1.049 1.217 ( -0.375 -0.540 0.817) 1.049 1.264 ( 1.899 -0.170 -2.476) 3.125 1.264 ( -1.899 -0.170 2.476) 3.125 1.303 ( -0.520 -0.802 -1.258) 1.580 1.303 ( 0.520 -0.802 1.258) 1.580 1.394 ( 0.290 -0.752 -1.112) 1.373 1.394 ( -0.290 -0.752 1.112) 1.373 1.517 ( 0.002 0.243 -0.935) 0.967 1.517 ( -0.002 0.243 0.935) 0.967 1.680 ( 0.580 0.077 -1.283) 1.410 1.680 ( -0.580 0.077 1.283) 1.410 1.807 ( 1.896 -1.196 -4.021) 4.603 1.807 ( -1.896 -1.196 4.021) 4.603 1.873 ( 1.203 -0.195 -3.232) 3.454 1.873 ( -1.203 -0.195 3.232) 3.454 1.996 ( -0.015 -1.228 -0.494) 1.324 1.996 ( 0.015 -1.228 0.494) 1.324 2.026 ( 0.768 0.382 -2.908) 3.031 2.026 ( -0.768 0.382 2.908) 3.031 2.062 ( 0.410 -1.011 -1.258) 1.665 2.062 ( -0.410 -1.011 1.258) 1.665 2.159 ( 0.388 -0.539 -1.010) 1.209 2.159 ( -0.388 -0.539 1.010) 1.209 2.992 ( 0.706 -0.369 -0.883) 1.189 2.992 ( -0.706 -0.369 0.883) 1.189 3.025 ( 0.606 0.389 -1.163) 1.367 3.025 ( -0.606 0.389 1.163) 1.367 3.257 ( 0.277 -0.616 -1.239) 1.411 3.257 ( -0.277 -0.616 1.239) 1.411 3.353 ( 0.505 -0.024 -0.689) 0.855 3.353 ( -0.505 -0.024 0.689) 0.855 3.906 ( 0.695 -1.248 -0.575) 1.540 3.906 ( -0.695 -1.248 0.575) 1.540 4.086 ( 0.962 0.233 -1.435) 1.743 4.086 ( -0.962 0.233 1.435) 1.743 4.573 ( 1.378 -1.058 -1.454) 2.265 4.573 ( -1.378 -1.058 1.454) 2.265 4.679 ( -0.879 -5.219 -0.794) 5.352 4.679 ( 0.879 -5.219 0.794) 5.352 5.362 ( 0.529 0.365 -2.817) 2.889 5.362 ( -0.529 0.365 2.817) 2.889 5.486 ( 0.868 -0.859 -0.564) 1.345 5.486 ( -0.868 -0.859 0.564) 1.345 5.541 ( -1.183 0.851 -1.195) 1.885 5.541 ( 1.183 0.851 1.195) 1.885 5.698 ( 2.510 3.042 -2.884) 4.885 5.698 ( -2.510 3.042 2.884) 4.885======================= Grid point 92 (44/47) =======================q-point: ( 0.33 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 47Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.416 ( 3.184 -0.000 -2.538) 4.072 0.494 ( 5.337 -0.000 -0.674) 5.379 0.545 ( -0.180 0.000 2.026) 2.034 0.555 ( -0.130 0.000 1.641) 1.646 0.681 ( -1.026 0.000 2.849) 3.028 0.752 ( 0.703 -0.000 -2.369) 2.471 0.823 ( 0.451 -0.000 2.956) 2.990 0.897 ( 4.068 -0.000 -5.511) 6.849 0.959 ( 1.938 -0.000 0.835) 2.111 0.982 ( 2.819 -0.000 -1.306) 3.107 1.065 ( -2.295 0.000 1.226) 2.602 1.079 ( -0.898 0.000 -1.764) 1.979 1.186 ( 0.629 -0.000 -3.627) 3.681 1.203 ( -0.976 0.000 0.138) 0.986 1.264 ( 0.868 -0.000 0.928) 1.271 1.306 ( -1.384 0.000 3.708) 3.958 1.325 ( 1.832 -0.000 -2.537) 3.129 1.340 ( -0.192 0.000 2.910) 2.916 1.348 ( -0.165 0.000 -0.208) 0.265 1.390 ( -1.066 0.000 1.162) 1.577 1.552 ( -0.242 0.000 1.313) 1.335 1.555 ( 0.863 -0.000 -2.044) 2.219 1.680 ( 0.568 -0.000 -0.953) 1.109 1.685 ( -0.339 0.000 0.622) 0.709 1.766 ( 1.941 -0.000 -5.483) 5.817 1.796 ( -2.351 0.000 2.858) 3.700 1.856 ( -0.540 0.000 -1.207) 1.322 1.911 ( -2.799 0.000 3.040) 4.132 1.955 ( -1.233 0.000 1.282) 1.779 1.971 ( -0.180 0.000 -0.536) 0.566 2.014 ( 2.354 -0.000 -3.156) 3.937 2.024 ( -1.130 0.000 1.161) 1.620 2.034 ( 0.255 -0.000 -0.340) 0.425 2.072 ( -1.739 0.000 3.249) 3.685 2.139 ( -1.027 0.000 1.409) 1.743 2.158 ( 0.156 -0.000 -1.174) 1.185 2.992 ( -0.277 0.000 1.923) 1.943 3.020 ( 1.087 -0.000 -1.930) 2.215 3.029 ( 0.214 -0.000 1.016) 1.038 3.045 ( 0.034 -0.000 -0.290) 0.292 3.243 ( 0.448 -0.000 -0.916) 1.019 3.248 ( -0.967 0.000 1.059) 1.434 3.346 ( -0.151 0.000 0.846) 0.860 3.352 ( 0.330 -0.000 -0.489) 0.589 3.866 ( -0.509 0.000 0.349) 0.617 3.892 ( -0.837 0.000 -0.949) 1.265 4.070 ( 0.862 -0.000 -2.253) 2.413 4.094 ( -1.300 0.000 2.113) 2.481 4.519 ( -2.641 0.000 2.146) 3.403 4.532 ( -0.806 0.000 -4.426) 4.499 4.613 ( -0.316 0.000 1.339) 1.376 4.631 ( 0.556 -0.000 -0.160) 0.578 5.341 ( -1.578 0.000 0.984) 1.860 5.357 ( -1.141 0.000 -1.299) 1.729 5.452 ( -0.686 0.000 -1.158) 1.346 5.482 ( 2.333 -0.000 1.765) 2.925 5.535 ( 0.751 -0.000 1.163) 1.384 5.605 ( -1.173 0.000 -2.196) 2.489 5.657 ( 0.508 -0.000 -2.696) 2.744 5.763 ( -2.977 0.000 3.230) 4.393======================= Grid point 93 (45/47) =======================q-point: ( 0.50 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.440 ( 2.083 0.473 -1.051) 2.381 0.498 ( -1.002 1.288 -0.605) 1.740 0.563 ( 1.461 0.374 1.524) 2.144 0.590 ( 0.555 -0.239 0.247) 0.652 0.689 ( -0.894 0.109 3.229) 3.352 0.721 ( -0.098 1.579 -2.698) 3.128 0.853 ( 1.526 0.096 1.481) 2.129 0.893 ( 1.738 1.261 -3.857) 4.414 0.981 ( 0.534 1.236 1.061) 1.714 0.989 ( 0.671 1.472 -0.851) 1.828 1.052 ( -0.701 -1.298 0.506) 1.559 1.076 ( -0.690 -1.883 -1.180) 2.326 1.181 ( 1.106 -0.687 -2.510) 2.827 1.194 ( -1.106 -0.475 0.696) 1.391 1.282 ( 1.467 0.487 -0.141) 1.552 1.307 ( -0.329 1.259 1.975) 2.366 1.318 ( -0.279 0.929 0.780) 1.245 1.332 ( 0.793 1.355 -0.582) 1.674 1.367 ( -0.801 -1.005 1.559) 2.020 1.381 ( -0.514 -0.094 -0.388) 0.651 1.538 ( 0.941 1.382 -0.741) 1.829 1.557 ( -0.857 0.158 0.292) 0.919 1.675 ( 0.141 0.345 0.220) 0.432 1.690 ( -0.358 -0.432 -0.342) 0.657 1.764 ( 2.369 -0.433 -4.442) 5.053 1.783 ( -2.432 -0.251 2.987) 3.860 1.852 ( 0.854 -0.371 -1.456) 1.728 1.886 ( -2.855 0.120 2.183) 3.596 1.954 ( -0.600 -0.275 1.694) 1.818 1.966 ( 0.256 -0.198 -1.179) 1.223 2.016 ( 0.878 -0.219 -1.750) 1.970 2.023 ( -0.698 -0.513 0.910) 1.257 2.045 ( 1.549 0.377 -0.768) 1.770 2.066 ( -1.501 0.314 2.275) 2.744 2.138 ( -0.641 -0.082 1.611) 1.736 2.150 ( 0.256 0.065 -1.529) 1.552 2.999 ( -0.141 0.443 1.790) 1.850 3.017 ( 0.611 0.522 -1.926) 2.087 3.036 ( 0.012 0.323 0.719) 0.788 3.039 ( 0.310 0.299 -0.255) 0.500 3.243 ( 0.414 -0.127 -0.952) 1.046 3.244 ( -0.660 -0.066 0.984) 1.186 3.350 ( -0.154 -0.047 0.792) 0.809 3.352 ( 0.291 0.068 -0.461) 0.549 3.867 ( -0.204 -0.454 0.439) 0.664 3.878 ( -0.501 -0.183 -0.643) 0.836 4.071 ( 1.198 -0.204 -1.778) 2.154 4.089 ( -1.504 -0.314 1.637) 2.245 4.503 ( 0.138 -0.488 -2.259) 2.315 4.509 ( -1.597 -0.954 0.913) 2.072 4.624 ( 0.068 0.064 1.590) 1.593 4.633 ( 0.515 0.453 -0.663) 0.954 5.332 ( -0.346 -0.537 -0.041) 0.640 5.344 ( -1.233 -1.073 -0.053) 1.636 5.451 ( 1.000 -0.046 0.091) 1.005 5.520 ( -0.926 1.539 0.007) 1.796 5.532 ( 1.918 0.695 1.044) 2.292 5.576 ( -0.681 -0.956 -1.101) 1.609 5.669 ( 1.648 -1.416 -2.119) 3.036 5.738 ( -4.181 -1.158 1.849) 4.716======================= Grid point 94 (46/47) =======================q-point: (-0.33 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 41Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.450 ( 0.848 1.858 -1.080) 2.311 0.450 ( -0.848 1.858 1.080) 2.311 0.571 ( 0.546 1.351 -3.264) 3.574 0.571 ( -0.546 1.351 3.264) 3.574 0.690 ( 1.224 0.882 -3.034) 3.389 0.690 ( -1.224 0.882 3.034) 3.389 0.865 ( 2.059 1.879 -4.442) 5.244 0.865 ( -2.059 1.879 4.442) 5.244 0.959 ( 0.786 2.271 -1.544) 2.856 0.959 ( -0.786 2.271 1.544) 2.856 1.089 ( 0.308 -2.625 -1.768) 3.180 1.089 ( -0.308 -2.625 1.768) 3.180 1.196 ( 0.986 -0.935 -1.171) 1.794 1.196 ( -0.986 -0.935 1.171) 1.794 1.285 ( 1.532 1.141 -1.635) 2.514 1.285 ( -1.532 1.141 1.635) 2.514 1.311 ( 0.721 1.430 -3.108) 3.496 1.311 ( -0.721 1.430 3.108) 3.496 1.378 ( 0.360 -0.509 -1.661) 1.774 1.378 ( -0.360 -0.509 1.661) 1.774 1.535 ( 0.878 0.906 -1.531) 1.984 1.535 ( -0.878 0.906 1.531) 1.984 1.681 ( -0.041 -0.009 -0.993) 0.994 1.681 ( 0.041 -0.009 0.993) 0.994 1.779 ( 2.316 -0.738 -3.635) 4.372 1.779 ( -2.316 -0.738 3.635) 4.372 1.866 ( 1.647 -0.261 -2.125) 2.702 1.866 ( -1.647 -0.261 2.125) 2.702 1.968 ( 0.324 -0.716 -1.520) 1.711 1.968 ( -0.324 -0.716 1.520) 1.711 2.026 ( 1.260 -0.518 -1.499) 2.026 2.026 ( -1.260 -0.518 1.499) 2.026 2.052 ( 1.093 0.427 -2.307) 2.588 2.052 ( -1.093 0.427 2.307) 2.588 2.145 ( 0.413 -0.287 -1.571) 1.650 2.145 ( -0.413 -0.287 1.571) 1.650 3.000 ( 0.317 0.748 -1.547) 1.748 3.000 ( -0.317 0.748 1.547) 1.748 3.036 ( 0.512 0.336 -1.094) 1.254 3.036 ( -0.512 0.336 1.094) 1.254 3.245 ( 0.470 -0.238 -1.076) 1.198 3.245 ( -0.470 -0.238 1.076) 1.198 3.352 ( 0.446 -0.010 -0.795) 0.912 3.352 ( -0.446 -0.010 0.795) 0.912 3.877 ( 0.110 -0.737 -0.558) 0.931 3.877 ( -0.110 -0.737 0.558) 0.931 4.083 ( 1.344 -0.317 -1.599) 2.113 4.083 ( -1.344 -0.317 1.599) 2.113 4.517 ( 2.010 -1.824 -3.026) 4.065 4.517 ( -2.010 -1.824 3.026) 4.065 4.629 ( 0.564 0.113 -0.947) 1.108 4.629 ( -0.564 0.113 0.947) 1.108 5.347 ( 0.959 -1.122 -1.430) 2.056 5.347 ( -0.959 -1.122 1.430) 2.056 5.475 ( -1.560 0.244 -0.648) 1.707 5.475 ( 1.560 0.244 0.648) 1.707 5.562 ( -1.027 0.406 -1.439) 1.813 5.562 ( 1.027 0.406 1.439) 1.813 5.712 ( 2.454 -1.299 -2.374) 3.653 5.712 ( -2.454 -1.299 2.374) 3.653======================= Grid point 101 (47/47) =======================q-point: ( 0.50 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 25Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.474 ( -2.621 0.000 0.141) 2.625 0.474 ( 2.621 -0.000 -0.141) 2.625 0.592 ( -0.488 0.000 -1.092) 1.196 0.592 ( 0.488 -0.000 1.092) 1.196 0.708 ( -0.129 0.000 -3.057) 3.060 0.708 ( 0.129 -0.000 3.057) 3.060 0.882 ( -0.429 0.000 -2.820) 2.853 0.882 ( 0.429 -0.000 2.820) 2.853 1.005 ( 0.381 -0.000 -0.840) 0.923 1.005 ( -0.381 0.000 0.840) 0.923 1.044 ( 0.167 -0.000 -2.112) 2.119 1.044 ( -0.167 0.000 2.112) 2.119 1.179 ( 1.490 -0.000 -1.737) 2.288 1.179 ( -1.490 0.000 1.737) 2.288 1.307 ( -1.386 0.000 0.050) 1.387 1.307 ( 1.386 -0.000 -0.050) 1.387 1.343 ( 0.037 -0.000 -2.586) 2.586 1.343 ( -0.037 0.000 2.586) 2.586 1.363 ( -1.364 0.000 0.347) 1.407 1.363 ( 1.364 -0.000 -0.347) 1.407 1.553 ( 1.048 -0.000 -1.786) 2.071 1.553 ( -1.048 0.000 1.786) 2.071 1.682 ( 0.491 -0.000 -0.872) 1.001 1.682 ( -0.491 0.000 0.872) 1.001 1.767 ( 2.668 -0.000 -3.772) 4.620 1.767 ( -2.668 0.000 3.772) 4.620 1.862 ( 2.378 -0.000 -1.780) 2.970 1.862 ( -2.378 0.000 1.780) 2.970 1.957 ( 0.380 -0.000 -1.794) 1.834 1.957 ( -0.380 0.000 1.794) 1.834 2.017 ( 0.697 -0.000 -0.983) 1.205 2.017 ( -0.697 0.000 0.983) 1.205 2.061 ( 1.816 -0.000 -2.229) 2.875 2.061 ( -1.816 0.000 2.229) 2.875 2.143 ( 0.307 -0.000 -1.660) 1.688 2.143 ( -0.307 0.000 1.660) 1.688 3.013 ( 0.317 -0.000 -2.066) 2.090 3.013 ( -0.317 0.000 2.066) 2.090 3.042 ( 0.215 -0.000 -0.675) 0.708 3.042 ( -0.215 0.000 0.675) 0.708 3.242 ( 0.549 -0.000 -1.065) 1.198 3.242 ( -0.549 0.000 1.065) 1.198 3.352 ( 0.323 -0.000 -0.890) 0.947 3.352 ( -0.323 0.000 0.890) 0.947 3.867 ( -0.224 0.000 -0.448) 0.501 3.867 ( 0.224 -0.000 0.448) 0.501 4.077 ( 1.580 -0.000 -1.788) 2.386 4.077 ( -1.580 0.000 1.788) 2.386 4.492 ( 1.487 -0.000 -2.831) 3.198 4.492 ( -1.487 0.000 2.831) 3.198 4.634 ( 0.232 -0.000 -1.288) 1.309 4.634 ( -0.232 0.000 1.288) 1.309 5.326 ( 0.273 -0.000 -1.073) 1.108 5.326 ( -0.273 0.000 1.073) 1.108 5.487 ( -2.886 0.000 -1.728) 3.364 5.487 ( 2.886 -0.000 1.728) 3.364 5.562 ( -0.449 0.000 -0.064) 0.453 5.562 ( 0.449 -0.000 0.064) 0.453 5.684 ( 3.614 -0.000 -1.513) 3.918 5.684 ( -3.614 0.000 1.513) 3.918=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/8640 10.0 1.882 1.662 2.764 0.000 -0.382 -0.000 3/8640 20.0 0.746 0.628 1.159 0.000 -0.217 -0.000 3/8640 30.0 0.485 0.393 0.785 0.000 -0.171 -0.000 3/8640 40.0 0.369 0.291 0.609 0.000 -0.142 -0.000 3/8640 50.0 0.304 0.235 0.505 0.000 -0.121 -0.000 3/8640 60.0 0.263 0.200 0.436 0.000 -0.106 -0.000 3/8640 70.0 0.234 0.176 0.386 0.000 -0.094 -0.000 3/8640 80.0 0.212 0.158 0.347 0.000 -0.085 -0.000 3/8640 90.0 0.194 0.143 0.315 0.000 -0.077 -0.000 3/8640 100.0 0.179 0.131 0.289 0.000 -0.070 -0.000 3/8640 110.0 0.166 0.121 0.267 0.000 -0.064 -0.000 3/8640 120.0 0.155 0.112 0.248 0.000 -0.060 -0.000 3/8640 130.0 0.145 0.105 0.232 0.000 -0.056 -0.000 3/8640 140.0 0.136 0.098 0.217 0.000 -0.052 -0.000 3/8640 150.0 0.128 0.092 0.204 0.000 -0.049 -0.000 3/8640 160.0 0.121 0.087 0.193 0.000 -0.046 -0.000 3/8640 170.0 0.115 0.083 0.183 0.000 -0.043 -0.000 3/8640 180.0 0.109 0.078 0.173 0.000 -0.041 -0.000 3/8640 190.0 0.104 0.075 0.165 0.000 -0.039 -0.000 3/8640 200.0 0.100 0.071 0.157 0.000 -0.037 -0.000 3/8640 210.0 0.095 0.068 0.150 0.000 -0.035 -0.000 3/8640 220.0 0.091 0.065 0.144 0.000 -0.034 -0.000 3/8640 230.0 0.088 0.063 0.138 0.000 -0.032 -0.000 3/8640 240.0 0.084 0.060 0.133 0.000 -0.031 -0.000 3/8640 250.0 0.081 0.058 0.128 0.000 -0.030 -0.000 3/8640 260.0 0.078 0.056 0.123 0.000 -0.029 -0.000 3/8640 270.0 0.076 0.054 0.119 0.000 -0.028 -0.000 3/8640 280.0 0.073 0.052 0.115 0.000 -0.027 -0.000 3/8640 290.0 0.071 0.050 0.111 0.000 -0.026 -0.000 3/8640 300.0 0.068 0.049 0.107 0.000 -0.025 -0.000 3/8640 310.0 0.066 0.047 0.104 0.000 -0.024 -0.000 3/8640 320.0 0.064 0.046 0.101 0.000 -0.024 -0.000 3/8640 330.0 0.062 0.044 0.098 0.000 -0.023 -0.000 3/8640 340.0 0.061 0.043 0.095 0.000 -0.022 -0.000 3/8640 350.0 0.059 0.042 0.092 0.000 -0.022 -0.000 3/8640 360.0 0.057 0.041 0.090 0.000 -0.021 -0.000 3/8640 370.0 0.056 0.040 0.087 0.000 -0.020 -0.000 3/8640 380.0 0.054 0.039 0.085 0.000 -0.020 -0.000 3/8640 390.0 0.053 0.038 0.083 0.000 -0.019 -0.000 3/8640 400.0 0.052 0.037 0.081 0.000 -0.019 -0.000 3/8640 410.0 0.051 0.036 0.079 0.000 -0.018 -0.000 3/8640 420.0 0.049 0.035 0.077 0.000 -0.018 -0.000 3/8640 430.0 0.048 0.034 0.076 0.000 -0.018 -0.000 3/8640 440.0 0.047 0.033 0.074 0.000 -0.017 -0.000 3/8640 450.0 0.046 0.033 0.072 0.000 -0.017 -0.000 3/8640 460.0 0.045 0.032 0.071 0.000 -0.016 -0.000 3/8640 470.0 0.044 0.031 0.069 0.000 -0.016 -0.000 3/8640 480.0 0.043 0.031 0.068 0.000 -0.016 -0.000 3/8640 490.0 0.043 0.030 0.066 0.000 -0.015 -0.000 3/8640 500.0 0.042 0.030 0.065 0.000 -0.015 -0.000 3/8640 510.0 0.041 0.029 0.064 0.000 -0.015 -0.000 3/8640 520.0 0.040 0.028 0.063 0.000 -0.015 -0.000 3/8640 530.0 0.039 0.028 0.062 0.000 -0.014 -0.000 3/8640 540.0 0.039 0.027 0.060 0.000 -0.014 -0.000 3/8640 550.0 0.038 0.027 0.059 0.000 -0.014 -0.000 3/8640 560.0 0.037 0.026 0.058 0.000 -0.014 -0.000 3/8640 570.0 0.037 0.026 0.057 0.000 -0.013 -0.000 3/8640 580.0 0.036 0.026 0.056 0.000 -0.013 -0.000 3/8640 590.0 0.035 0.025 0.055 0.000 -0.013 -0.000 3/8640 600.0 0.035 0.025 0.054 0.000 -0.013 -0.000 3/8640 610.0 0.034 0.024 0.054 0.000 -0.012 -0.000 3/8640 620.0 0.034 0.024 0.053 0.000 -0.012 -0.000 3/8640 630.0 0.033 0.024 0.052 0.000 -0.012 -0.000 3/8640 640.0 0.033 0.023 0.051 0.000 -0.012 -0.000 3/8640 650.0 0.032 0.023 0.050 0.000 -0.012 -0.000 3/8640 660.0 0.032 0.022 0.050 0.000 -0.011 -0.000 3/8640 670.0 0.031 0.022 0.049 0.000 -0.011 -0.000 3/8640 680.0 0.031 0.022 0.048 0.000 -0.011 -0.000 3/8640 690.0 0.030 0.022 0.047 0.000 -0.011 -0.000 3/8640 700.0 0.030 0.021 0.047 0.000 -0.011 -0.000 3/8640 710.0 0.030 0.021 0.046 0.000 -0.011 -0.000 3/8640 720.0 0.029 0.021 0.045 0.000 -0.011 -0.000 3/8640 730.0 0.029 0.020 0.045 0.000 -0.010 -0.000 3/8640 740.0 0.028 0.020 0.044 0.000 -0.010 -0.000 3/8640 750.0 0.028 0.020 0.044 0.000 -0.010 -0.000 3/8640 760.0 0.028 0.020 0.043 0.000 -0.010 -0.000 3/8640 770.0 0.027 0.019 0.043 0.000 -0.010 -0.000 3/8640 780.0 0.027 0.019 0.042 0.000 -0.010 -0.000 3/8640 790.0 0.027 0.019 0.041 0.000 -0.010 -0.000 3/8640 800.0 0.026 0.019 0.041 0.000 -0.009 -0.000 3/8640 810.0 0.026 0.018 0.040 0.000 -0.009 -0.000 3/8640 820.0 0.026 0.018 0.040 0.000 -0.009 -0.000 3/8640 830.0 0.025 0.018 0.039 0.000 -0.009 -0.000 3/8640 840.0 0.025 0.018 0.039 0.000 -0.009 -0.000 3/8640 850.0 0.025 0.017 0.039 0.000 -0.009 -0.000 3/8640 860.0 0.024 0.017 0.038 0.000 -0.009 -0.000 3/8640 870.0 0.024 0.017 0.038 0.000 -0.009 -0.000 3/8640 880.0 0.024 0.017 0.037 0.000 -0.009 -0.000 3/8640 890.0 0.024 0.017 0.037 0.000 -0.009 -0.000 3/8640 900.0 0.023 0.017 0.036 0.000 -0.008 -0.000 3/8640 910.0 0.023 0.016 0.036 0.000 -0.008 -0.000 3/8640 920.0 0.023 0.016 0.036 0.000 -0.008 -0.000 3/8640 930.0 0.023 0.016 0.035 0.000 -0.008 -0.000 3/8640 940.0 0.022 0.016 0.035 0.000 -0.008 -0.000 3/8640 950.0 0.022 0.016 0.034 0.000 -0.008 -0.000 3/8640 960.0 0.022 0.015 0.034 0.000 -0.008 -0.000 3/8640 970.0 0.022 0.015 0.034 0.000 -0.008 -0.000 3/8640 980.0 0.021 0.015 0.033 0.000 -0.008 -0.000 3/8640 990.0 0.021 0.015 0.033 0.000 -0.008 -0.000 3/8640 1000.0 0.021 0.015 0.033 0.000 -0.008 -0.000 3/8640Thermal conductivity related properties were written into "kappa-m664.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 18:29:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|