# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/e414156f-f750-4962-a22c-08e89411e15d/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 KRb3CdCl6 / R-3c (167) / materials id 570158](https://mdr.nims.go.jp/datasets/aa8493bf-8c7b-4d14-b430-8f0c2b40784e) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 18:49:48]-------------------------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: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3c (167)Number of symmetry operations in supercell: 36------------------------------ primitive cell ------------------------------Lattice vectors: a 6.212588540476287 3.586839666208361 5.033840476666661 b -6.212588540476275 3.586839666208361 5.033840476666661 c 0.000000000000006 -7.173679332416733 5.033840476666661Atomic positions (fractional): *1 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 2 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 *3 Rb 0.37490716430954 0.75000000000000 0.12509283569046 85.468 4 Rb 0.12509283569046 0.37490716430954 0.75000000000000 85.468 5 Rb 0.75000000000000 0.12509283569046 0.37490716430954 85.468 6 Rb 0.62509283569046 0.25000000000000 0.87490716430954 85.468 7 Rb 0.25000000000000 0.87490716430954 0.62509283569046 85.468 8 Rb 0.87490716430954 0.62509283569046 0.25000000000000 85.468 *9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 *11 Cl 0.94489796802863 0.28684674333142 0.07560551241775 35.453 12 Cl 0.07560551241775 0.94489796802863 0.28684674333142 35.453 13 Cl 0.28684674333142 0.07560551241776 0.94489796802863 35.453 14 Cl 0.57560551241775 0.78684674333143 0.44489796802863 35.453 15 Cl 0.78684674333142 0.44489796802863 0.57560551241775 35.453 16 Cl 0.44489796802863 0.57560551241776 0.78684674333142 35.453 17 Cl 0.21315325666858 0.55510203197137 0.42439448758225 35.453 18 Cl 0.42439448758225 0.21315325666858 0.55510203197137 35.453 19 Cl 0.55510203197137 0.42439448758225 0.21315325666858 35.453 20 Cl 0.92439448758225 0.05510203197137 0.71315325666858 35.453 21 Cl 0.05510203197137 0.71315325666858 0.92439448758225 35.453 22 Cl 0.71315325666858 0.92439448758225 0.05510203197137 35.453-------------------------------- unit cell ---------------------------------Lattice vectors: a 12.425177080952562 0.000000000000000 0.000000000000000 b -6.212588540476281 10.760518998625095 0.000000000000000 c 0.000000000000000 0.000000000000000 15.101521430000000Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 3 K 0.66666666666667 0.33333333333333 0.58333333333333 39.098 > 1 4 K 0.66666666666667 0.33333333333333 0.08333333333333 39.098 > 2 5 K 0.33333333333333 0.66666666666667 0.91666666666667 39.098 > 1 6 K 0.33333333333333 0.66666666666667 0.41666666666667 39.098 > 2 *7 Rb 0.95824049764287 0.29157383097621 0.41666666666667 85.468 > 3 8 Rb 0.70842616902379 0.66666666666667 0.41666666666667 85.468 > 4 9 Rb 0.33333333333333 0.04175950235713 0.41666666666667 85.468 > 5 10 Rb 0.04175950235713 0.70842616902379 0.58333333333333 85.468 > 6 11 Rb 0.66666666666667 0.95824049764287 0.58333333333333 85.468 > 7 12 Rb 0.29157383097621 0.33333333333333 0.58333333333333 85.468 > 8 13 Rb 0.62490716430954 0.62490716430954 0.75000000000000 85.468 > 3 14 Rb 0.37509283569046 0.00000000000000 0.75000000000000 85.468 > 4 15 Rb 0.00000000000000 0.37509283569046 0.75000000000000 85.468 > 5 16 Rb 0.70842616902379 0.04175950235713 0.91666666666667 85.468 > 6 17 Rb 0.33333333333333 0.29157383097620 0.91666666666667 85.468 > 7 18 Rb 0.95824049764287 0.66666666666667 0.91666666666667 85.468 > 8 19 Rb 0.29157383097620 0.95824049764287 0.08333333333333 85.468 > 3 20 Rb 0.04175950235713 0.33333333333333 0.08333333333333 85.468 > 4 21 Rb 0.66666666666667 0.70842616902379 0.08333333333333 85.468 > 5 22 Rb 0.37509283569046 0.37509283569046 0.25000000000000 85.468 > 6 23 Rb 0.00000000000000 0.62490716430954 0.25000000000000 85.468 > 7 24 Rb 0.62490716430954 0.00000000000000 0.25000000000000 85.468 > 8 *25 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 9 26 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 10 27 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 9 28 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 10 29 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 9 30 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 10 *31 Cl 0.50911456010269 0.36017789550818 0.43578340792594 35.453 > 11 32 Cl 0.63982210449182 0.14893666459451 0.43578340792594 35.453 > 12 33 Cl 0.85106333540549 0.49088543989730 0.43578340792594 35.453 > 13 34 Cl 0.97315543782515 0.15755210656397 0.60245007459260 35.453 > 14 35 Cl 0.18439666873882 0.02684456217485 0.60245007459260 35.453 > 15 36 Cl 0.84244789343603 0.81560333126118 0.60245007459260 35.453 > 16 37 Cl 0.81560333126118 0.97315543782515 0.39754992540740 35.453 > 17 38 Cl 0.02684456217485 0.84244789343603 0.39754992540740 35.453 > 18 39 Cl 0.15755210656397 0.18439666873882 0.39754992540740 35.453 > 19 40 Cl 0.36017789550818 0.85106333540549 0.56421659207406 35.453 > 20 41 Cl 0.49088543989730 0.63982210449182 0.56421659207406 35.453 > 21 42 Cl 0.14893666459451 0.50911456010269 0.56421659207406 35.453 > 22 43 Cl 0.17578122676936 0.69351122884152 0.76911674125927 35.453 > 11 44 Cl 0.30648877115848 0.48226999792785 0.76911674125927 35.453 > 12 45 Cl 0.51773000207215 0.82421877323064 0.76911674125927 35.453 > 13 46 Cl 0.63982210449182 0.49088543989730 0.93578340792594 35.453 > 14 47 Cl 0.85106333540549 0.36017789550818 0.93578340792594 35.453 > 15 48 Cl 0.50911456010269 0.14893666459451 0.93578340792594 35.453 > 16 49 Cl 0.48226999792785 0.30648877115848 0.73088325874073 35.453 > 17 50 Cl 0.69351122884152 0.17578122676936 0.73088325874073 35.453 > 18 51 Cl 0.82421877323064 0.51773000207215 0.73088325874073 35.453 > 19 52 Cl 0.02684456217485 0.18439666873882 0.89754992540740 35.453 > 20 53 Cl 0.15755210656397 0.97315543782515 0.89754992540740 35.453 > 21 54 Cl 0.81560333126118 0.84244789343603 0.89754992540740 35.453 > 22 55 Cl 0.84244789343603 0.02684456217485 0.10245007459260 35.453 > 11 56 Cl 0.97315543782515 0.81560333126118 0.10245007459260 35.453 > 12 57 Cl 0.18439666873882 0.15755210656397 0.10245007459260 35.453 > 13 58 Cl 0.30648877115848 0.82421877323064 0.26911674125927 35.453 > 14 59 Cl 0.51773000207215 0.69351122884152 0.26911674125927 35.453 > 15 60 Cl 0.17578122676936 0.48226999792785 0.26911674125927 35.453 > 16 61 Cl 0.14893666459451 0.63982210449182 0.06421659207406 35.453 > 17 62 Cl 0.36017789550818 0.50911456010269 0.06421659207406 35.453 > 18 63 Cl 0.49088543989730 0.85106333540549 0.06421659207406 35.453 > 19 64 Cl 0.69351122884152 0.51773000207215 0.23088325874073 35.453 > 20 65 Cl 0.82421877323064 0.30648877115848 0.23088325874073 35.453 > 21 66 Cl 0.48226999792785 0.17578122676936 0.23088325874073 35.453 > 22-------------------------------- super cell --------------------------------Lattice vectors: a 12.425177080952562 0.000000000000000 0.000000000000000 b -6.212588540476281 10.760518998625095 0.000000000000000 c 0.000000000000000 0.000000000000000 15.101521430000000Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 3 K 0.66666666666667 0.33333333333333 0.58333333333333 39.098 > 1 4 K 0.66666666666667 0.33333333333333 0.08333333333333 39.098 > 2 5 K 0.33333333333333 0.66666666666667 0.91666666666667 39.098 > 1 6 K 0.33333333333333 0.66666666666667 0.41666666666667 39.098 > 2 *7 Rb 0.95824049764287 0.29157383097621 0.41666666666667 85.468 > 3 8 Rb 0.70842616902379 0.66666666666667 0.41666666666667 85.468 > 4 9 Rb 0.33333333333333 0.04175950235713 0.41666666666667 85.468 > 5 10 Rb 0.04175950235713 0.70842616902379 0.58333333333333 85.468 > 6 11 Rb 0.66666666666667 0.95824049764287 0.58333333333333 85.468 > 7 12 Rb 0.29157383097621 0.33333333333333 0.58333333333333 85.468 > 8 13 Rb 0.62490716430954 0.62490716430954 0.75000000000000 85.468 > 3 14 Rb 0.37509283569046 0.00000000000000 0.75000000000000 85.468 > 4 15 Rb 0.00000000000000 0.37509283569046 0.75000000000000 85.468 > 5 16 Rb 0.70842616902379 0.04175950235713 0.91666666666667 85.468 > 6 17 Rb 0.33333333333333 0.29157383097620 0.91666666666667 85.468 > 7 18 Rb 0.95824049764287 0.66666666666667 0.91666666666667 85.468 > 8 19 Rb 0.29157383097620 0.95824049764287 0.08333333333333 85.468 > 3 20 Rb 0.04175950235713 0.33333333333333 0.08333333333333 85.468 > 4 21 Rb 0.66666666666667 0.70842616902379 0.08333333333333 85.468 > 5 22 Rb 0.37509283569046 0.37509283569046 0.25000000000000 85.468 > 6 23 Rb 0.00000000000000 0.62490716430954 0.25000000000000 85.468 > 7 24 Rb 0.62490716430954 0.00000000000000 0.25000000000000 85.468 > 8 *25 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 9 26 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 10 27 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 9 28 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 10 29 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 9 30 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 10 *31 Cl 0.50911456010269 0.36017789550818 0.43578340792594 35.453 > 11 32 Cl 0.63982210449182 0.14893666459451 0.43578340792594 35.453 > 12 33 Cl 0.85106333540549 0.49088543989730 0.43578340792594 35.453 > 13 34 Cl 0.97315543782515 0.15755210656397 0.60245007459260 35.453 > 14 35 Cl 0.18439666873882 0.02684456217485 0.60245007459260 35.453 > 15 36 Cl 0.84244789343603 0.81560333126118 0.60245007459260 35.453 > 16 37 Cl 0.81560333126118 0.97315543782515 0.39754992540740 35.453 > 17 38 Cl 0.02684456217485 0.84244789343603 0.39754992540740 35.453 > 18 39 Cl 0.15755210656397 0.18439666873882 0.39754992540740 35.453 > 19 40 Cl 0.36017789550818 0.85106333540549 0.56421659207406 35.453 > 20 41 Cl 0.49088543989730 0.63982210449182 0.56421659207406 35.453 > 21 42 Cl 0.14893666459451 0.50911456010269 0.56421659207406 35.453 > 22 43 Cl 0.17578122676936 0.69351122884152 0.76911674125927 35.453 > 11 44 Cl 0.30648877115848 0.48226999792785 0.76911674125927 35.453 > 12 45 Cl 0.51773000207215 0.82421877323064 0.76911674125927 35.453 > 13 46 Cl 0.63982210449182 0.49088543989730 0.93578340792594 35.453 > 14 47 Cl 0.85106333540549 0.36017789550818 0.93578340792594 35.453 > 15 48 Cl 0.50911456010269 0.14893666459451 0.93578340792594 35.453 > 16 49 Cl 0.48226999792785 0.30648877115848 0.73088325874073 35.453 > 17 50 Cl 0.69351122884152 0.17578122676936 0.73088325874073 35.453 > 18 51 Cl 0.82421877323064 0.51773000207215 0.73088325874073 35.453 > 19 52 Cl 0.02684456217485 0.18439666873882 0.89754992540740 35.453 > 20 53 Cl 0.15755210656397 0.97315543782515 0.89754992540740 35.453 > 21 54 Cl 0.81560333126118 0.84244789343603 0.89754992540740 35.453 > 22 55 Cl 0.84244789343603 0.02684456217485 0.10245007459260 35.453 > 11 56 Cl 0.97315543782515 0.81560333126118 0.10245007459260 35.453 > 12 57 Cl 0.18439666873882 0.15755210656397 0.10245007459260 35.453 > 13 58 Cl 0.30648877115848 0.82421877323064 0.26911674125927 35.453 > 14 59 Cl 0.51773000207215 0.69351122884152 0.26911674125927 35.453 > 15 60 Cl 0.17578122676936 0.48226999792785 0.26911674125927 35.453 > 16 61 Cl 0.14893666459451 0.63982210449182 0.06421659207406 35.453 > 17 62 Cl 0.36017789550818 0.50911456010269 0.06421659207406 35.453 > 18 63 Cl 0.49088543989730 0.85106333540549 0.06421659207406 35.453 > 19 64 Cl 0.69351122884152 0.51773000207215 0.23088325874073 35.453 > 20 65 Cl 0.82421877323064 0.30648877115848 0.23088325874073 35.453 > 21 66 Cl 0.48226999792785 0.17578122676936 0.23088325874073 35.453 > 22----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.6944175 0.0000000 0.0000000 0.0000000 2.6944175 0.0000000 0.0000000 0.0000000 2.6886549-------------------------- Born effective charges -------------------------- 1 K 0.9305490 0.0000000 0.0000000 0.0000000 0.9305490 0.0000000 0.0000000 -0.0000000 1.5236252 2 K 0.9305490 0.0000000 0.0000000 0.0000000 0.9305490 0.0000000 0.0000000 -0.0000000 1.5236252 3 Rb 1.3190877 -0.0669499 0.1475614 -0.0669499 1.2417807 -0.0851946 0.1346922 -0.0777646 1.1371193 4 Rb 1.2031271 0.0000000 0.0000000 0.0000000 1.3577413 0.1703892 0.0000000 0.1555292 1.1371193 5 Rb 1.3190877 0.0669499 -0.1475614 0.0669499 1.2417807 -0.0851946 -0.1346922 -0.0777646 1.1371193 6 Rb 1.3190877 -0.0669499 0.1475614 -0.0669499 1.2417807 -0.0851946 0.1346922 -0.0777646 1.1371193 7 Rb 1.3190877 0.0669499 -0.1475614 0.0669499 1.2417807 -0.0851946 -0.1346922 -0.0777646 1.1371193 8 Rb 1.2031271 0.0000000 0.0000000 0.0000000 1.3577413 0.1703892 0.0000000 0.1555292 1.1371193 9 Cd 2.2231202 -0.0382998 0.0000000 0.0382998 2.2231202 0.0000000 0.0000000 -0.0000000 2.2436216 10 Cd 2.2231202 0.0382998 0.0000000 -0.0382998 2.2231202 0.0000000 0.0000000 -0.0000000 2.2436216 11 Cl -1.3361461 0.0414469 0.2433495 0.0110243 -0.9955112 -0.0120008 0.2242995 -0.0108648 -1.1964341 12 Cl -1.0579492 0.1495927 -0.1112817 0.1191702 -1.2737081 0.2167472 -0.1027406 0.1996814 -1.1964341 13 Cl -1.1033906 -0.1454058 -0.1320678 -0.1758283 -1.2282667 -0.2047464 -0.1215589 -0.1888166 -1.1964341 14 Cl -1.1033906 0.1454058 0.1320678 0.1758283 -1.2282667 -0.2047464 0.1215589 -0.1888166 -1.1964341 15 Cl -1.3361461 -0.0414469 -0.2433495 -0.0110243 -0.9955112 -0.0120008 -0.2242995 -0.0108648 -1.1964341 16 Cl -1.0579492 -0.1495927 0.1112817 -0.1191702 -1.2737081 0.2167472 0.1027406 0.1996814 -1.1964341 17 Cl -1.3361461 -0.0414469 -0.2433495 -0.0110243 -0.9955112 -0.0120008 -0.2242995 -0.0108648 -1.1964341 18 Cl -1.1033906 0.1454058 0.1320678 0.1758283 -1.2282667 -0.2047464 0.1215589 -0.1888166 -1.1964341 19 Cl -1.0579492 -0.1495927 0.1112817 -0.1191702 -1.2737081 0.2167472 0.1027406 0.1996814 -1.1964341 20 Cl -1.0579492 0.1495927 -0.1112817 0.1191702 -1.2737081 0.2167472 -0.1027406 0.1996814 -1.1964341 21 Cl -1.3361461 0.0414469 0.2433495 0.0110243 -0.9955112 -0.0120008 0.2242995 -0.0108648 -1.1964341 22 Cl -1.1033906 -0.1454058 -0.1320678 -0.1758283 -1.2282667 -0.2047464 -0.1215589 -0.1888166 -1.1964341----------------------------------------------------------------------------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: 198/198Permutation basis: 8193/8193Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 592Number of blocks in projector: 296Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 275Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 234Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 83Use standard eigh solver.Tree of FC basis block matrices:- (592, 573), data: False|-- (83, 79), data: True|-- (234, 228), data: True|-- (275, 266), data: True-----Solver_atoms: 1 -- 66 / 66Time (Solver_compr_matrix_reshape): 0.002Solver_block: 100 / 240 - Time: 0.315Solver_block: 200 / 240 - Time: 0.319Solver_block: 240 / 240 - Time: 0.144Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.791--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 198/198Permutation basis: 8193/8193Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 592Number of blocks in projector: 296Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 275Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 234Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 83Use standard eigh solver.Tree of FC basis block matrices:- (592, 573), data: False|-- (83, 79), data: True|-- (234, 228), data: True|-- (275, 266), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 18:49:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 18:49:56]-------------------------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): [1 1 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3c (167)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.212588540476287 3.586839666208361 5.033840476666661 b -6.212588540476275 3.586839666208361 5.033840476666661 c 0.000000000000006 -7.173679332416733 5.033840476666661Atomic positions (fractional): 1 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 2 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 3 Rb 0.37490716430954 0.75000000000000 0.12509283569046 85.468 4 Rb 0.12509283569046 0.37490716430954 0.75000000000000 85.468 5 Rb 0.75000000000000 0.12509283569046 0.37490716430954 85.468 6 Rb 0.62509283569046 0.25000000000000 0.87490716430954 85.468 7 Rb 0.25000000000000 0.87490716430954 0.62509283569046 85.468 8 Rb 0.87490716430954 0.62509283569046 0.25000000000000 85.468 9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 11 Cl 0.94489796802863 0.28684674333142 0.07560551241775 35.453 12 Cl 0.07560551241775 0.94489796802863 0.28684674333142 35.453 13 Cl 0.28684674333142 0.07560551241776 0.94489796802863 35.453 14 Cl 0.57560551241775 0.78684674333143 0.44489796802863 35.453 15 Cl 0.78684674333142 0.44489796802863 0.57560551241775 35.453 16 Cl 0.44489796802863 0.57560551241776 0.78684674333142 35.453 17 Cl 0.21315325666858 0.55510203197137 0.42439448758225 35.453 18 Cl 0.42439448758225 0.21315325666858 0.55510203197137 35.453 19 Cl 0.55510203197137 0.42439448758225 0.21315325666858 35.453 20 Cl 0.92439448758225 0.05510203197137 0.71315325666858 35.453 21 Cl 0.05510203197137 0.71315325666858 0.92439448758225 35.453 22 Cl 0.71315325666858 0.92439448758225 0.05510203197137 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 12.425177080952562 0.000000000000000 0.000000000000000 b -6.212588540476281 10.760518998625095 0.000000000000000 c 0.000000000000000 0.000000000000000 15.101521430000000Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 3 K 0.66666666666667 0.33333333333333 0.58333333333333 39.098 > 1 4 K 0.66666666666667 0.33333333333333 0.08333333333333 39.098 > 2 5 K 0.33333333333333 0.66666666666667 0.91666666666667 39.098 > 1 6 K 0.33333333333333 0.66666666666667 0.41666666666667 39.098 > 2 7 Rb 0.95824049764287 0.29157383097621 0.41666666666667 85.468 > 7 8 Rb 0.70842616902379 0.66666666666667 0.41666666666667 85.468 > 8 9 Rb 0.33333333333333 0.04175950235713 0.41666666666667 85.468 > 9 10 Rb 0.04175950235713 0.70842616902379 0.58333333333333 85.468 > 10 11 Rb 0.66666666666667 0.95824049764287 0.58333333333333 85.468 > 11 12 Rb 0.29157383097621 0.33333333333333 0.58333333333333 85.468 > 12 13 Rb 0.62490716430954 0.62490716430954 0.75000000000000 85.468 > 7 14 Rb 0.37509283569046 0.00000000000000 0.75000000000000 85.468 > 8 15 Rb 0.00000000000000 0.37509283569046 0.75000000000000 85.468 > 9 16 Rb 0.70842616902379 0.04175950235713 0.91666666666667 85.468 > 10 17 Rb 0.33333333333333 0.29157383097620 0.91666666666667 85.468 > 11 18 Rb 0.95824049764287 0.66666666666667 0.91666666666667 85.468 > 12 19 Rb 0.29157383097620 0.95824049764287 0.08333333333333 85.468 > 7 20 Rb 0.04175950235713 0.33333333333333 0.08333333333333 85.468 > 8 21 Rb 0.66666666666667 0.70842616902379 0.08333333333333 85.468 > 9 22 Rb 0.37509283569046 0.37509283569046 0.25000000000000 85.468 > 10 23 Rb 0.00000000000000 0.62490716430954 0.25000000000000 85.468 > 11 24 Rb 0.62490716430954 0.00000000000000 0.25000000000000 85.468 > 12 25 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 25 26 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 26 27 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 25 28 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 26 29 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 25 30 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 26 31 Cl 0.50911456010269 0.36017789550818 0.43578340792594 35.453 > 31 32 Cl 0.63982210449182 0.14893666459451 0.43578340792594 35.453 > 32 33 Cl 0.85106333540549 0.49088543989730 0.43578340792594 35.453 > 33 34 Cl 0.97315543782515 0.15755210656397 0.60245007459260 35.453 > 34 35 Cl 0.18439666873882 0.02684456217485 0.60245007459260 35.453 > 35 36 Cl 0.84244789343603 0.81560333126118 0.60245007459260 35.453 > 36 37 Cl 0.81560333126118 0.97315543782515 0.39754992540740 35.453 > 37 38 Cl 0.02684456217485 0.84244789343603 0.39754992540740 35.453 > 38 39 Cl 0.15755210656397 0.18439666873882 0.39754992540740 35.453 > 39 40 Cl 0.36017789550818 0.85106333540549 0.56421659207406 35.453 > 40 41 Cl 0.49088543989730 0.63982210449182 0.56421659207406 35.453 > 41 42 Cl 0.14893666459451 0.50911456010269 0.56421659207406 35.453 > 42 43 Cl 0.17578122676936 0.69351122884152 0.76911674125927 35.453 > 31 44 Cl 0.30648877115848 0.48226999792785 0.76911674125927 35.453 > 32 45 Cl 0.51773000207215 0.82421877323064 0.76911674125927 35.453 > 33 46 Cl 0.63982210449182 0.49088543989730 0.93578340792594 35.453 > 34 47 Cl 0.85106333540549 0.36017789550818 0.93578340792594 35.453 > 35 48 Cl 0.50911456010269 0.14893666459451 0.93578340792594 35.453 > 36 49 Cl 0.48226999792785 0.30648877115848 0.73088325874073 35.453 > 37 50 Cl 0.69351122884152 0.17578122676936 0.73088325874073 35.453 > 38 51 Cl 0.82421877323064 0.51773000207215 0.73088325874073 35.453 > 39 52 Cl 0.02684456217485 0.18439666873882 0.89754992540740 35.453 > 40 53 Cl 0.15755210656397 0.97315543782515 0.89754992540740 35.453 > 41 54 Cl 0.81560333126118 0.84244789343603 0.89754992540740 35.453 > 42 55 Cl 0.84244789343603 0.02684456217485 0.10245007459260 35.453 > 31 56 Cl 0.97315543782515 0.81560333126118 0.10245007459260 35.453 > 32 57 Cl 0.18439666873882 0.15755210656397 0.10245007459260 35.453 > 33 58 Cl 0.30648877115848 0.82421877323064 0.26911674125927 35.453 > 34 59 Cl 0.51773000207215 0.69351122884152 0.26911674125927 35.453 > 35 60 Cl 0.17578122676936 0.48226999792785 0.26911674125927 35.453 > 36 61 Cl 0.14893666459451 0.63982210449182 0.06421659207406 35.453 > 37 62 Cl 0.36017789550818 0.50911456010269 0.06421659207406 35.453 > 38 63 Cl 0.49088543989730 0.85106333540549 0.06421659207406 35.453 > 39 64 Cl 0.69351122884152 0.51773000207215 0.23088325874073 35.453 > 40 65 Cl 0.82421877323064 0.30648877115848 0.23088325874073 35.453 > 41 66 Cl 0.48226999792785 0.17578122676936 0.23088325874073 35.453 > 42----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.6944175 0.0000000 0.0000000 0.0000000 2.6944175 0.0000000 0.0000000 0.0000000 2.6886549-------------------------- Born effective charges -------------------------- 1 K 0.9305490 0.0000000 0.0000000 0.0000000 0.9305490 0.0000000 0.0000000 -0.0000000 1.5236252 2 K 0.9305490 0.0000000 0.0000000 0.0000000 0.9305490 0.0000000 0.0000000 -0.0000000 1.5236252 3 Rb 1.3190877 -0.0669499 0.1475614 -0.0669499 1.2417807 -0.0851946 0.1346922 -0.0777646 1.1371193 4 Rb 1.2031271 0.0000000 0.0000000 0.0000000 1.3577413 0.1703892 0.0000000 0.1555292 1.1371193 5 Rb 1.3190877 0.0669499 -0.1475614 0.0669499 1.2417807 -0.0851946 -0.1346922 -0.0777646 1.1371193 6 Rb 1.3190877 -0.0669499 0.1475614 -0.0669499 1.2417807 -0.0851946 0.1346922 -0.0777646 1.1371193 7 Rb 1.3190877 0.0669499 -0.1475614 0.0669499 1.2417807 -0.0851946 -0.1346922 -0.0777646 1.1371193 8 Rb 1.2031271 0.0000000 0.0000000 0.0000000 1.3577413 0.1703892 0.0000000 0.1555292 1.1371193 9 Cd 2.2231202 -0.0382998 0.0000000 0.0382998 2.2231202 0.0000000 0.0000000 -0.0000000 2.2436216 10 Cd 2.2231202 0.0382998 0.0000000 -0.0382998 2.2231202 0.0000000 0.0000000 -0.0000000 2.2436216 11 Cl -1.3361461 0.0414469 0.2433495 0.0110243 -0.9955112 -0.0120008 0.2242995 -0.0108648 -1.1964341 12 Cl -1.0579492 0.1495927 -0.1112817 0.1191702 -1.2737081 0.2167472 -0.1027406 0.1996814 -1.1964341 13 Cl -1.1033906 -0.1454058 -0.1320678 -0.1758283 -1.2282667 -0.2047464 -0.1215589 -0.1888166 -1.1964341 14 Cl -1.1033906 0.1454058 0.1320678 0.1758283 -1.2282667 -0.2047464 0.1215589 -0.1888166 -1.1964341 15 Cl -1.3361461 -0.0414469 -0.2433495 -0.0110243 -0.9955112 -0.0120008 -0.2242995 -0.0108648 -1.1964341 16 Cl -1.0579492 -0.1495927 0.1112817 -0.1191702 -1.2737081 0.2167472 0.1027406 0.1996814 -1.1964341 17 Cl -1.3361461 -0.0414469 -0.2433495 -0.0110243 -0.9955112 -0.0120008 -0.2242995 -0.0108648 -1.1964341 18 Cl -1.1033906 0.1454058 0.1320678 0.1758283 -1.2282667 -0.2047464 0.1215589 -0.1888166 -1.1964341 19 Cl -1.0579492 -0.1495927 0.1112817 -0.1191702 -1.2737081 0.2167472 0.1027406 0.1996814 -1.1964341 20 Cl -1.0579492 0.1495927 -0.1112817 0.1191702 -1.2737081 0.2167472 -0.1027406 0.1996814 -1.1964341 21 Cl -1.3361461 0.0414469 0.2433495 0.0110243 -0.9955112 -0.0120008 0.2242995 -0.0108648 -1.1964341 22 Cl -1.1033906 -0.1454058 -0.1320678 -0.1758283 -1.2282667 -0.2047464 -0.1215589 -0.1888166 -1.1964341----------------------------------------------------------------------------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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 7, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 25, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 31, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 18:50:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 18:50:03]-------------------------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): [1 1 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3c (167)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.212588540476287 3.586839666208361 5.033840476666661 b -6.212588540476275 3.586839666208361 5.033840476666661 c 0.000000000000006 -7.173679332416733 5.033840476666661Atomic positions (fractional): 1 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 2 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 3 Rb 0.37490716430954 0.75000000000000 0.12509283569046 85.468 4 Rb 0.12509283569046 0.37490716430954 0.75000000000000 85.468 5 Rb 0.75000000000000 0.12509283569046 0.37490716430954 85.468 6 Rb 0.62509283569046 0.25000000000000 0.87490716430954 85.468 7 Rb 0.25000000000000 0.87490716430954 0.62509283569046 85.468 8 Rb 0.87490716430954 0.62509283569046 0.25000000000000 85.468 9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 11 Cl 0.94489796802863 0.28684674333142 0.07560551241775 35.453 12 Cl 0.07560551241775 0.94489796802863 0.28684674333142 35.453 13 Cl 0.28684674333142 0.07560551241776 0.94489796802863 35.453 14 Cl 0.57560551241775 0.78684674333143 0.44489796802863 35.453 15 Cl 0.78684674333142 0.44489796802863 0.57560551241775 35.453 16 Cl 0.44489796802863 0.57560551241776 0.78684674333142 35.453 17 Cl 0.21315325666858 0.55510203197137 0.42439448758225 35.453 18 Cl 0.42439448758225 0.21315325666858 0.55510203197137 35.453 19 Cl 0.55510203197137 0.42439448758225 0.21315325666858 35.453 20 Cl 0.92439448758225 0.05510203197137 0.71315325666858 35.453 21 Cl 0.05510203197137 0.71315325666858 0.92439448758225 35.453 22 Cl 0.71315325666858 0.92439448758225 0.05510203197137 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 12.425177080952562 0.000000000000000 0.000000000000000 b -6.212588540476281 10.760518998625095 0.000000000000000 c 0.000000000000000 0.000000000000000 15.101521430000000Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 3 K 0.66666666666667 0.33333333333333 0.58333333333333 39.098 > 1 4 K 0.66666666666667 0.33333333333333 0.08333333333333 39.098 > 2 5 K 0.33333333333333 0.66666666666667 0.91666666666667 39.098 > 1 6 K 0.33333333333333 0.66666666666667 0.41666666666667 39.098 > 2 7 Rb 0.95824049764287 0.29157383097621 0.41666666666667 85.468 > 7 8 Rb 0.70842616902379 0.66666666666667 0.41666666666667 85.468 > 8 9 Rb 0.33333333333333 0.04175950235713 0.41666666666667 85.468 > 9 10 Rb 0.04175950235713 0.70842616902379 0.58333333333333 85.468 > 10 11 Rb 0.66666666666667 0.95824049764287 0.58333333333333 85.468 > 11 12 Rb 0.29157383097621 0.33333333333333 0.58333333333333 85.468 > 12 13 Rb 0.62490716430954 0.62490716430954 0.75000000000000 85.468 > 7 14 Rb 0.37509283569046 0.00000000000000 0.75000000000000 85.468 > 8 15 Rb 0.00000000000000 0.37509283569046 0.75000000000000 85.468 > 9 16 Rb 0.70842616902379 0.04175950235713 0.91666666666667 85.468 > 10 17 Rb 0.33333333333333 0.29157383097620 0.91666666666667 85.468 > 11 18 Rb 0.95824049764287 0.66666666666667 0.91666666666667 85.468 > 12 19 Rb 0.29157383097620 0.95824049764287 0.08333333333333 85.468 > 7 20 Rb 0.04175950235713 0.33333333333333 0.08333333333333 85.468 > 8 21 Rb 0.66666666666667 0.70842616902379 0.08333333333333 85.468 > 9 22 Rb 0.37509283569046 0.37509283569046 0.25000000000000 85.468 > 10 23 Rb 0.00000000000000 0.62490716430954 0.25000000000000 85.468 > 11 24 Rb 0.62490716430954 0.00000000000000 0.25000000000000 85.468 > 12 25 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 25 26 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 26 27 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 25 28 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 26 29 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 25 30 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 26 31 Cl 0.50911456010269 0.36017789550818 0.43578340792594 35.453 > 31 32 Cl 0.63982210449182 0.14893666459451 0.43578340792594 35.453 > 32 33 Cl 0.85106333540549 0.49088543989730 0.43578340792594 35.453 > 33 34 Cl 0.97315543782515 0.15755210656397 0.60245007459260 35.453 > 34 35 Cl 0.18439666873882 0.02684456217485 0.60245007459260 35.453 > 35 36 Cl 0.84244789343603 0.81560333126118 0.60245007459260 35.453 > 36 37 Cl 0.81560333126118 0.97315543782515 0.39754992540740 35.453 > 37 38 Cl 0.02684456217485 0.84244789343603 0.39754992540740 35.453 > 38 39 Cl 0.15755210656397 0.18439666873882 0.39754992540740 35.453 > 39 40 Cl 0.36017789550818 0.85106333540549 0.56421659207406 35.453 > 40 41 Cl 0.49088543989730 0.63982210449182 0.56421659207406 35.453 > 41 42 Cl 0.14893666459451 0.50911456010269 0.56421659207406 35.453 > 42 43 Cl 0.17578122676936 0.69351122884152 0.76911674125927 35.453 > 31 44 Cl 0.30648877115848 0.48226999792785 0.76911674125927 35.453 > 32 45 Cl 0.51773000207215 0.82421877323064 0.76911674125927 35.453 > 33 46 Cl 0.63982210449182 0.49088543989730 0.93578340792594 35.453 > 34 47 Cl 0.85106333540549 0.36017789550818 0.93578340792594 35.453 > 35 48 Cl 0.50911456010269 0.14893666459451 0.93578340792594 35.453 > 36 49 Cl 0.48226999792785 0.30648877115848 0.73088325874073 35.453 > 37 50 Cl 0.69351122884152 0.17578122676936 0.73088325874073 35.453 > 38 51 Cl 0.82421877323064 0.51773000207215 0.73088325874073 35.453 > 39 52 Cl 0.02684456217485 0.18439666873882 0.89754992540740 35.453 > 40 53 Cl 0.15755210656397 0.97315543782515 0.89754992540740 35.453 > 41 54 Cl 0.81560333126118 0.84244789343603 0.89754992540740 35.453 > 42 55 Cl 0.84244789343603 0.02684456217485 0.10245007459260 35.453 > 31 56 Cl 0.97315543782515 0.81560333126118 0.10245007459260 35.453 > 32 57 Cl 0.18439666873882 0.15755210656397 0.10245007459260 35.453 > 33 58 Cl 0.30648877115848 0.82421877323064 0.26911674125927 35.453 > 34 59 Cl 0.51773000207215 0.69351122884152 0.26911674125927 35.453 > 35 60 Cl 0.17578122676936 0.48226999792785 0.26911674125927 35.453 > 36 61 Cl 0.14893666459451 0.63982210449182 0.06421659207406 35.453 > 37 62 Cl 0.36017789550818 0.50911456010269 0.06421659207406 35.453 > 38 63 Cl 0.49088543989730 0.85106333540549 0.06421659207406 35.453 > 39 64 Cl 0.69351122884152 0.51773000207215 0.23088325874073 35.453 > 40 65 Cl 0.82421877323064 0.30648877115848 0.23088325874073 35.453 > 41 66 Cl 0.48226999792785 0.17578122676936 0.23088325874073 35.453 > 42----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.6944175 0.0000000 0.0000000 0.0000000 2.6944175 0.0000000 0.0000000 0.0000000 2.6886549-------------------------- Born effective charges -------------------------- 1 K 0.9305490 0.0000000 0.0000000 0.0000000 0.9305490 0.0000000 0.0000000 -0.0000000 1.5236252 2 K 0.9305490 0.0000000 0.0000000 0.0000000 0.9305490 0.0000000 0.0000000 -0.0000000 1.5236252 3 Rb 1.3190877 -0.0669499 0.1475614 -0.0669499 1.2417807 -0.0851946 0.1346922 -0.0777646 1.1371193 4 Rb 1.2031271 0.0000000 0.0000000 0.0000000 1.3577413 0.1703892 0.0000000 0.1555292 1.1371193 5 Rb 1.3190877 0.0669499 -0.1475614 0.0669499 1.2417807 -0.0851946 -0.1346922 -0.0777646 1.1371193 6 Rb 1.3190877 -0.0669499 0.1475614 -0.0669499 1.2417807 -0.0851946 0.1346922 -0.0777646 1.1371193 7 Rb 1.3190877 0.0669499 -0.1475614 0.0669499 1.2417807 -0.0851946 -0.1346922 -0.0777646 1.1371193 8 Rb 1.2031271 0.0000000 0.0000000 0.0000000 1.3577413 0.1703892 0.0000000 0.1555292 1.1371193 9 Cd 2.2231202 -0.0382998 0.0000000 0.0382998 2.2231202 0.0000000 0.0000000 -0.0000000 2.2436216 10 Cd 2.2231202 0.0382998 0.0000000 -0.0382998 2.2231202 0.0000000 0.0000000 -0.0000000 2.2436216 11 Cl -1.3361461 0.0414469 0.2433495 0.0110243 -0.9955112 -0.0120008 0.2242995 -0.0108648 -1.1964341 12 Cl -1.0579492 0.1495927 -0.1112817 0.1191702 -1.2737081 0.2167472 -0.1027406 0.1996814 -1.1964341 13 Cl -1.1033906 -0.1454058 -0.1320678 -0.1758283 -1.2282667 -0.2047464 -0.1215589 -0.1888166 -1.1964341 14 Cl -1.1033906 0.1454058 0.1320678 0.1758283 -1.2282667 -0.2047464 0.1215589 -0.1888166 -1.1964341 15 Cl -1.3361461 -0.0414469 -0.2433495 -0.0110243 -0.9955112 -0.0120008 -0.2242995 -0.0108648 -1.1964341 16 Cl -1.0579492 -0.1495927 0.1112817 -0.1191702 -1.2737081 0.2167472 0.1027406 0.1996814 -1.1964341 17 Cl -1.3361461 -0.0414469 -0.2433495 -0.0110243 -0.9955112 -0.0120008 -0.2242995 -0.0108648 -1.1964341 18 Cl -1.1033906 0.1454058 0.1320678 0.1758283 -1.2282667 -0.2047464 0.1215589 -0.1888166 -1.1964341 19 Cl -1.0579492 -0.1495927 0.1112817 -0.1191702 -1.2737081 0.2167472 0.1027406 0.1996814 -1.1964341 20 Cl -1.0579492 0.1495927 -0.1112817 0.1191702 -1.2737081 0.2167472 -0.1027406 0.1996814 -1.1964341 21 Cl -1.3361461 0.0414469 0.2433495 0.0110243 -0.9955112 -0.0120008 0.2242995 -0.0108648 -1.1964341 22 Cl -1.1033906 -0.1454058 -0.1320678 -0.1758283 -1.2282667 -0.2047464 -0.1215589 -0.1888166 -1.1964341----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 6 ]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: 0.47, Number of G-points: 305, Lambda: 0.08Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/32) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32Calculating 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 1.186 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.167 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.969 ( 0.000 0.000 0.000) 0.000 2.969 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.519 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.610 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.386 ( 0.000 0.000 0.000) 0.000 5.641 ( 0.000 0.000 0.000) 0.000 5.641 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 5.839 ( 0.000 0.000 0.000) 0.000 6.458 ( 0.000 0.000 0.000) 0.000 6.526 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/32) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.346 ( 11.943 6.896 11.503) 17.958 0.365 ( 13.564 7.831 10.342) 18.769 0.594 ( 19.523 11.272 20.764) 30.649 1.185 ( 0.356 0.206 -1.213) 1.281 1.215 ( 0.482 0.278 3.545) 3.588 1.477 ( -2.122 -1.225 -0.643) 2.533 1.634 ( -2.561 -1.479 -1.693) 3.408 1.650 ( -1.356 -0.783 -3.676) 3.996 1.681 ( 0.138 0.080 -1.990) 1.996 1.696 ( 0.675 0.390 -0.741) 1.076 1.730 ( -1.601 -0.925 1.364) 2.298 1.758 ( 0.068 0.039 0.876) 0.879 1.811 ( 1.633 0.943 0.346) 1.918 1.868 ( 0.013 0.008 1.142) 1.142 1.901 ( 0.205 0.118 3.306) 3.314 2.018 ( -5.291 -3.055 0.583) 6.137 2.024 ( -3.467 -2.002 -1.086) 4.148 2.104 ( 0.726 0.419 -7.514) 7.561 2.149 ( 1.685 0.973 -3.341) 3.867 2.240 ( 4.020 2.321 0.179) 4.645 2.310 ( -0.329 -0.190 4.660) 4.676 2.331 ( -2.945 -1.700 1.591) 3.754 2.367 ( -0.021 -0.012 -3.553) 3.554 2.371 ( -0.214 -0.123 -2.496) 2.508 2.477 ( -2.298 -1.327 2.035) 3.344 2.502 ( -0.536 -0.309 1.839) 1.940 2.546 ( 3.787 2.187 1.716) 4.698 2.576 ( -2.975 -1.717 -1.148) 3.622 2.694 ( -1.119 -0.646 -4.259) 4.450 2.828 ( 1.989 1.148 -4.952) 5.459 2.853 ( 1.987 1.147 -2.842) 3.653 2.992 ( -1.568 -0.906 4.276) 4.644 3.028 ( 1.348 0.778 6.278) 6.468 3.071 ( -0.297 -0.171 1.235) 1.282 3.368 ( -0.345 -0.199 -1.169) 1.235 3.411 ( -0.847 -0.489 -3.205) 3.351 3.425 ( -0.569 -0.329 -0.663) 0.934 3.488 ( 1.075 0.621 -6.374) 6.494 3.506 ( -0.112 -0.065 -2.876) 2.879 3.519 ( -0.717 -0.414 1.685) 1.877 3.563 ( 6.238 3.602 -9.700) 12.082 3.727 ( 0.265 0.153 -6.081) 6.089 3.889 ( -0.176 -0.102 0.426) 0.472 3.910 ( 1.771 1.023 0.064) 2.046 4.076 ( -3.076 -1.776 -0.875) 3.658 4.107 ( -3.602 -2.080 4.195) 5.907 4.236 ( 0.165 0.095 -0.990) 1.008 4.247 ( 2.622 1.514 -0.274) 3.040 4.268 ( -2.641 -1.525 -3.878) 4.934 4.362 ( 2.837 1.638 0.683) 3.346 4.475 ( 0.408 0.235 0.585) 0.751 4.518 ( 3.496 2.019 -6.736) 7.854 4.529 ( 1.362 0.786 0.214) 1.587 4.658 ( 3.311 1.911 1.716) 4.190 4.875 ( -4.710 -2.719 -1.479) 5.636 4.896 ( -0.013 -0.008 -3.691) 3.691 5.167 ( -15.366 -8.872 23.228) 29.229 5.335 ( -0.600 -0.346 -6.938) 6.972 5.463 ( 4.657 2.689 4.552) 7.046 5.486 ( -2.782 -1.606 7.247) 7.927 5.671 ( 1.337 0.772 4.079) 4.361 5.852 ( 3.107 1.794 -2.214) 4.216 5.863 ( 0.804 0.464 3.990) 4.097 6.331 ( -2.548 -1.471 -2.774) 4.043 6.465 ( 0.386 0.223 0.600) 0.747 6.526 ( 0.051 0.029 -0.174) 0.184======================= Grid point 2 (3/32) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.676 ( 11.149 6.437 10.646) 16.706 0.704 ( 11.887 6.863 9.256) 16.555 1.123 ( 13.353 7.709 12.390) 19.780 1.145 ( -3.000 -1.732 -3.371) 4.834 1.213 ( -1.199 -0.692 0.138) 1.392 1.454 ( -0.113 -0.065 5.297) 5.298 1.581 ( -2.765 -1.597 0.584) 3.246 1.635 ( 1.646 0.950 0.655) 2.010 1.650 ( -1.035 -0.598 -3.036) 3.263 1.702 ( 1.149 0.663 -0.906) 1.606 1.706 ( -0.956 -0.552 0.174) 1.118 1.768 ( -0.071 -0.041 1.098) 1.101 1.799 ( -0.714 -0.412 -3.911) 3.997 1.863 ( -1.692 -0.977 -1.100) 2.242 1.906 ( -3.741 -2.160 1.769) 4.668 1.951 ( -0.979 -0.565 -0.303) 1.170 1.965 ( -1.705 -0.984 0.489) 2.028 2.033 ( -1.943 -1.122 -7.730) 8.049 2.144 ( 1.449 0.837 -2.420) 2.942 2.229 ( -2.862 -1.652 -1.884) 3.804 2.280 ( -1.039 -0.600 -0.780) 1.430 2.350 ( 1.855 1.071 -1.697) 2.733 2.379 ( 2.003 1.157 0.590) 2.387 2.380 ( 2.137 1.234 3.990) 4.691 2.459 ( -2.419 -1.397 2.254) 3.590 2.481 ( -2.637 -1.523 -1.609) 3.444 2.504 ( -2.306 -1.331 -0.767) 2.771 2.608 ( -2.003 -1.156 -3.967) 4.592 2.653 ( 3.957 2.285 2.227) 5.084 2.804 ( 0.443 0.256 -3.823) 3.857 2.871 ( 1.945 1.123 -0.288) 2.264 2.969 ( -3.200 -1.848 0.569) 3.739 3.123 ( 0.367 0.212 6.869) 6.882 3.131 ( 0.683 0.395 8.670) 8.706 3.325 ( -0.252 -0.146 -5.705) 5.712 3.333 ( -1.221 -0.705 -7.428) 7.561 3.426 ( -0.165 -0.095 2.752) 2.758 3.444 ( 0.495 0.286 -3.230) 3.280 3.466 ( -1.071 -0.619 -1.843) 2.220 3.542 ( -0.085 -0.049 3.764) 3.765 3.544 ( 2.441 1.409 -7.970) 8.454 3.651 ( -0.417 -0.241 -6.165) 6.184 3.910 ( 0.852 0.492 2.282) 2.485 3.948 ( 2.654 1.532 -1.002) 3.224 4.033 ( -3.007 -1.736 2.571) 4.321 4.079 ( -4.140 -2.391 1.773) 5.099 4.172 ( -2.197 -1.268 -1.225) 2.817 4.206 ( -0.107 -0.062 -3.538) 3.540 4.315 ( 2.855 1.648 1.773) 3.743 4.398 ( 1.530 0.883 -1.979) 2.652 4.495 ( 0.232 0.134 1.945) 1.964 4.519 ( 2.640 1.524 -3.488) 4.632 4.557 ( 2.169 1.252 -0.467) 2.547 4.714 ( -2.152 -1.242 -1.032) 2.691 4.784 ( -1.838 -1.061 3.653) 4.224 4.871 ( 1.233 0.712 -3.459) 3.741 5.148 ( -8.583 -4.956 12.846) 16.225 5.238 ( 0.649 0.375 -9.832) 9.861 5.520 ( -2.039 -1.177 6.267) 6.694 5.544 ( 2.901 1.675 -2.329) 4.080 5.799 ( 1.999 1.154 11.199) 11.435 5.885 ( 3.944 2.277 -3.696) 5.865 5.932 ( 2.048 1.183 4.125) 4.755 6.222 ( -4.203 -2.426 -5.845) 7.597 6.483 ( 0.597 0.345 0.997) 1.212 6.521 ( -0.214 -0.123 -0.619) 0.667======================= Grid point 3 (4/32) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 34Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.959 ( -2.975 -1.717 -1.777) 3.867 0.959 ( 2.975 1.717 1.777) 3.867 0.997 ( -2.046 -1.181 0.460) 2.407 0.997 ( 2.046 1.181 -0.460) 2.407 1.499 ( -8.322 -4.805 -2.551) 9.942 1.499 ( 8.322 4.805 2.551) 9.942 1.564 ( -2.261 -1.305 -7.515) 7.956 1.564 ( 2.261 1.305 7.515) 7.956 1.706 ( -3.371 -1.946 -3.195) 5.036 1.706 ( 3.371 1.946 3.195) 5.036 1.716 ( -0.038 -0.022 -0.338) 0.341 1.716 ( 0.038 0.022 0.338) 0.341 1.833 ( -3.706 -2.140 -7.869) 8.958 1.833 ( 3.706 2.140 7.869) 8.958 1.851 ( 2.272 1.312 -3.492) 4.367 1.851 ( -2.272 -1.312 3.492) 4.367 1.955 ( 1.035 0.598 -0.924) 1.511 1.955 ( -1.035 -0.598 0.924) 1.511 2.165 ( -2.056 -1.187 -0.907) 2.541 2.165 ( 2.056 1.187 0.907) 2.541 2.326 ( -2.588 -1.494 -2.289) 3.765 2.326 ( 2.588 1.494 2.289) 3.765 2.419 ( -1.208 -0.698 -0.424) 1.458 2.419 ( 1.208 0.698 0.424) 1.458 2.443 ( 0.488 0.282 -0.646) 0.857 2.443 ( -0.488 -0.282 0.646) 0.857 2.514 ( -2.878 -1.661 -3.149) 4.578 2.514 ( 2.878 1.661 3.149) 4.578 2.748 ( -2.372 -1.369 -3.349) 4.326 2.748 ( 2.372 1.369 3.349) 4.326 2.914 ( -2.838 -1.638 -0.160) 3.281 2.914 ( 2.838 1.638 0.160) 3.281 3.219 ( -0.641 -0.370 -7.149) 7.187 3.219 ( 0.641 0.370 7.149) 7.187 3.240 ( 0.114 0.066 -7.546) 7.547 3.240 ( -0.114 -0.066 7.546) 7.547 3.437 ( 1.773 1.024 -1.973) 2.843 3.437 ( -1.773 -1.024 1.973) 2.843 3.481 ( -0.431 -0.249 -5.578) 5.600 3.481 ( 0.431 0.249 5.578) 5.600 3.590 ( 0.133 0.077 -4.889) 4.891 3.590 ( -0.133 -0.077 4.889) 4.891 3.957 ( 0.009 0.005 -3.126) 3.126 3.957 ( -0.009 -0.005 3.126) 3.126 4.023 ( 0.294 0.170 -2.147) 2.173 4.023 ( -0.294 -0.170 2.147) 2.173 4.169 ( 0.814 0.470 -3.794) 3.909 4.169 ( -0.814 -0.470 3.794) 3.909 4.377 ( -0.561 -0.324 -3.205) 3.270 4.377 ( 0.561 0.324 3.205) 3.270 4.519 ( 1.898 1.096 -4.380) 4.898 4.519 ( -1.898 -1.096 4.380) 4.898 4.614 ( -5.790 -3.343 1.334) 6.818 4.614 ( 5.790 3.343 -1.334) 6.818 4.842 ( -0.423 -0.244 -3.890) 3.921 4.842 ( 0.423 0.244 3.890) 3.921 5.162 ( 4.244 2.450 -11.055) 12.092 5.162 ( -4.244 -2.450 11.055) 12.092 5.545 ( 2.201 1.271 -5.003) 5.612 5.545 ( -2.201 -1.271 5.003) 5.612 5.894 ( 2.912 1.681 -6.939) 7.711 5.894 ( -2.912 -1.681 6.939) 7.711 6.062 ( -5.320 -3.071 -6.750) 9.127 6.062 ( 5.320 3.071 6.750) 9.127 6.505 ( -0.517 -0.299 -0.991) 1.157 6.505 ( 0.517 0.299 0.991) 1.157======================= Grid point 8 (5/32) =======================q-point: ( 0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.476 ( -0.000 8.780 14.721) 17.141 0.509 ( -0.000 10.340 14.625) 17.911 0.872 ( -0.000 14.340 26.034) 29.722 1.181 ( 0.000 -2.116 3.674) 4.240 1.277 ( -0.000 4.152 2.068) 4.638 1.480 ( 0.000 -0.649 -0.627) 0.902 1.529 ( 0.000 -6.828 -4.265) 8.051 1.658 ( -0.000 0.609 -2.681) 2.749 1.662 ( 0.000 -0.140 -2.560) 2.564 1.686 ( -0.000 3.718 -2.498) 4.479 1.725 ( -0.000 1.288 -2.867) 3.143 1.778 ( -0.000 0.748 0.793) 1.090 1.832 ( 0.000 -2.496 2.149) 3.293 1.889 ( 0.000 -2.929 5.258) 6.018 1.922 ( 0.000 -1.602 -0.442) 1.662 1.964 ( 0.000 -4.109 -1.051) 4.242 2.032 ( 0.000 -5.742 -0.483) 5.763 2.053 ( -0.000 1.615 -3.896) 4.217 2.124 ( -0.000 3.341 -5.005) 6.018 2.224 ( -0.000 4.607 -1.049) 4.725 2.329 ( 0.000 -1.117 -2.198) 2.466 2.330 ( -0.000 0.492 -0.422) 0.648 2.361 ( 0.000 -3.280 0.036) 3.280 2.361 ( 0.000 -0.350 1.888) 1.920 2.501 ( 0.000 -1.070 0.561) 1.208 2.502 ( 0.000 -1.611 0.207) 1.624 2.565 ( -0.000 2.378 3.154) 3.950 2.570 ( 0.000 -2.630 -0.800) 2.749 2.679 ( -0.000 0.712 -3.692) 3.760 2.720 ( -0.000 2.789 -7.169) 7.693 2.857 ( -0.000 0.846 1.159) 1.435 3.041 ( 0.000 -2.266 1.252) 2.589 3.085 ( -0.000 -0.694 6.680) 6.716 3.114 ( -0.000 0.864 8.626) 8.670 3.342 ( 0.000 -0.049 -9.209) 9.209 3.353 ( -0.000 1.279 -4.590) 4.765 3.369 ( 0.000 -1.637 -3.369) 3.746 3.440 ( -0.000 2.109 -0.324) 2.134 3.470 ( 0.000 -2.118 -2.572) 3.332 3.518 ( -0.000 3.361 -1.609) 3.726 3.550 ( 0.000 -0.490 3.666) 3.698 3.658 ( -0.000 1.804 -7.650) 7.860 3.865 ( 0.000 -0.080 -1.587) 1.589 3.929 ( -0.000 5.717 -1.754) 5.980 4.080 ( 0.000 -4.082 2.819) 4.961 4.148 ( 0.000 -3.881 1.977) 4.356 4.221 ( -0.000 0.799 -4.291) 4.365 4.225 ( 0.000 -0.321 0.185) 0.371 4.252 ( -0.000 1.877 -5.358) 5.677 4.311 ( 0.000 -0.283 -2.131) 2.150 4.472 ( -0.000 0.624 0.203) 0.657 4.488 ( -0.000 1.762 -1.302) 2.191 4.544 ( -0.000 2.735 0.650) 2.811 4.687 ( -0.000 2.359 3.522) 4.239 4.822 ( 0.000 -5.047 -1.644) 5.307 4.902 ( -0.000 0.226 -0.550) 0.594 5.237 ( 0.000 0.616 -10.934) 10.951 5.377 ( 0.000 -10.793 9.619) 14.458 5.397 ( 0.000 -0.193 1.398) 1.411 5.668 ( 0.000 -2.660 3.170) 4.139 5.685 ( -0.000 0.764 10.344) 10.372 5.835 ( -0.000 5.595 -1.075) 5.697 5.921 ( -0.000 1.568 5.038) 5.276 6.302 ( 0.000 -4.864 -2.754) 5.590 6.474 ( -0.000 0.399 1.032) 1.107 6.524 ( 0.000 -0.043 -0.338) 0.341======================= Grid point 9 (6/32) =======================q-point: ( 0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.746 ( 6.429 7.550 12.778) 16.175 0.772 ( 4.944 8.402 12.252) 15.657 1.155 ( -3.175 -1.923 4.256) 5.648 1.230 ( -7.781 0.122 -2.365) 8.133 1.308 ( 2.218 9.577 14.998) 17.933 1.469 ( 3.999 -1.364 2.223) 4.775 1.523 ( 5.552 -0.487 -0.872) 5.641 1.599 ( -0.556 -3.083 -6.263) 7.003 1.661 ( 0.450 2.996 0.778) 3.128 1.680 ( 0.262 1.547 -0.626) 1.690 1.726 ( 1.540 3.033 -3.291) 4.733 1.753 ( -2.495 -3.756 -3.026) 5.430 1.794 ( -0.326 0.669 1.781) 1.930 1.867 ( -3.787 -2.833 -1.027) 4.840 1.911 ( -1.431 -4.767 -0.605) 5.014 1.958 ( 0.016 -1.586 1.335) 2.073 1.961 ( -0.977 -3.110 1.673) 3.664 2.032 ( -2.796 1.147 -3.237) 4.428 2.113 ( 1.098 1.106 -1.085) 1.899 2.218 ( -1.215 0.134 -2.670) 2.936 2.278 ( -0.536 -0.814 -1.041) 1.426 2.313 ( -0.413 -1.603 -1.381) 2.155 2.357 ( 1.725 -0.206 -0.625) 1.846 2.409 ( 2.839 2.345 3.561) 5.123 2.480 ( -1.237 -1.672 -0.409) 2.120 2.488 ( -1.553 0.255 -1.154) 1.952 2.523 ( -2.492 -1.231 -0.669) 2.859 2.594 ( -3.457 -0.960 -3.240) 4.834 2.644 ( 3.880 0.743 3.025) 4.975 2.721 ( 4.232 0.179 -4.349) 6.071 2.880 ( 0.053 1.143 1.465) 1.859 3.005 ( -3.212 -1.704 0.332) 3.651 3.163 ( 2.734 -1.620 4.993) 5.919 3.232 ( -0.531 -1.408 -7.661) 7.807 3.240 ( 0.074 1.640 9.960) 10.094 3.255 ( -0.273 -0.010 -9.867) 9.871 3.368 ( 2.584 -1.445 -1.771) 3.450 3.437 ( -0.153 -1.813 -0.181) 1.828 3.465 ( 0.858 1.135 1.206) 1.865 3.526 ( -1.329 2.198 0.743) 2.674 3.589 ( -0.227 1.699 -3.834) 4.200 3.599 ( -0.229 1.075 2.567) 2.792 3.866 ( 2.932 -0.649 -1.505) 3.359 3.956 ( 0.263 5.858 -1.769) 6.125 4.054 ( -1.448 -3.938 -2.257) 4.764 4.106 ( -2.151 -2.062 -1.541) 3.355 4.146 ( -0.264 -0.389 -6.158) 6.176 4.167 ( 0.187 -0.124 -2.671) 2.680 4.307 ( 3.055 0.712 1.563) 3.505 4.321 ( 3.293 -0.403 0.067) 3.318 4.481 ( 0.406 1.597 -1.191) 2.033 4.501 ( 1.938 2.349 -0.761) 3.139 4.564 ( -0.696 1.567 0.741) 1.868 4.742 ( -1.321 0.904 1.947) 2.521 4.783 ( 1.506 -4.891 1.227) 5.262 4.888 ( -2.501 -0.260 2.146) 3.306 5.116 ( 0.105 1.475 -12.068) 12.159 5.321 ( -6.413 -3.877 6.558) 9.958 5.468 ( 4.221 -2.366 0.653) 4.882 5.641 ( -4.259 -2.644 5.011) 7.088 5.786 ( 4.319 1.464 -2.922) 5.416 5.934 ( 0.478 5.285 8.911) 10.372 5.981 ( -0.116 2.079 4.119) 4.615 6.199 ( -3.697 -4.865 -3.883) 7.240 6.492 ( 0.335 0.461 1.150) 1.283 6.516 ( -0.242 -0.143 -0.691) 0.746======================= Grid point 10 (7/32) =======================q-point: (-0.50 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.985 ( -4.107 -0.530 0.622) 4.187 1.003 ( -6.798 -1.096 -0.247) 6.890 1.025 ( 4.308 5.484 7.186) 10.014 1.065 ( -4.973 -0.041 3.835) 6.280 1.471 ( -0.454 -2.227 -5.994) 6.411 1.477 ( 2.182 0.631 -2.180) 3.148 1.566 ( -5.239 -0.526 -0.517) 5.291 1.598 ( 3.980 1.581 4.065) 5.905 1.671 ( 0.756 -2.024 -3.157) 3.825 1.682 ( -1.249 -1.513 -0.173) 1.970 1.723 ( -0.295 1.595 -1.353) 2.113 1.737 ( 1.463 3.731 -0.162) 4.011 1.785 ( -3.862 -2.552 -3.749) 5.957 1.805 ( 0.669 0.649 -1.071) 1.420 1.886 ( 0.711 2.530 3.503) 4.379 1.917 ( -0.431 0.783 4.706) 4.790 1.939 ( 0.008 -2.894 0.065) 2.895 2.000 ( -1.102 -0.494 4.151) 4.324 2.145 ( 2.785 0.042 0.364) 2.809 2.172 ( -0.931 -1.286 0.547) 1.679 2.303 ( 1.355 -1.546 -1.599) 2.604 2.326 ( 2.665 1.072 2.584) 3.864 2.356 ( 2.797 -0.700 -3.486) 4.524 2.420 ( -2.780 0.627 -2.087) 3.532 2.449 ( -1.366 -1.189 -0.567) 1.897 2.467 ( -2.411 0.383 -0.224) 2.452 2.516 ( -0.761 -0.918 -0.394) 1.256 2.542 ( 1.645 2.318 3.231) 4.304 2.714 ( 0.629 -0.777 -2.547) 2.736 2.738 ( 4.795 -0.139 2.525) 5.421 2.908 ( 0.847 0.999 1.125) 1.726 2.949 ( -3.527 -1.020 0.251) 3.680 3.122 ( -0.037 -0.810 -7.925) 7.967 3.135 ( 0.397 -1.033 -9.518) 9.582 3.263 ( 3.004 -1.118 5.940) 6.750 3.354 ( -0.914 2.398 3.602) 4.423 3.375 ( 1.901 -0.122 1.572) 2.470 3.431 ( 0.686 -1.239 0.840) 1.646 3.491 ( 0.142 -0.654 1.643) 1.775 3.516 ( -0.461 0.286 -2.083) 2.153 3.596 ( -0.504 1.553 5.519) 5.756 3.652 ( -0.594 1.123 4.629) 4.800 3.891 ( 3.375 -0.286 -2.363) 4.130 3.952 ( -0.332 -2.475 -1.978) 3.186 3.991 ( 1.212 3.036 -4.784) 5.794 4.051 ( -1.913 1.482 -4.388) 5.011 4.094 ( 3.339 1.306 -4.906) 6.077 4.168 ( 2.589 -2.135 -0.128) 3.358 4.326 ( 1.216 -1.392 0.220) 1.861 4.389 ( 1.512 -1.253 3.109) 3.677 4.493 ( 0.312 3.014 -0.817) 3.139 4.553 ( 2.675 2.911 -1.619) 4.272 4.581 ( 0.927 0.368 4.088) 4.208 4.680 ( -5.981 -2.821 0.853) 6.668 4.805 ( 1.747 -1.946 -0.526) 2.667 4.881 ( -0.787 -1.230 0.289) 1.489 5.018 ( 1.262 3.159 -9.149) 9.761 5.304 ( -4.064 -1.351 6.872) 8.098 5.489 ( 1.418 -0.763 -1.116) 1.959 5.625 ( -3.172 -3.390 4.824) 6.695 5.782 ( 2.485 2.170 -8.718) 9.321 5.981 ( -3.321 -1.174 3.481) 4.952 6.059 ( -5.224 -2.694 -3.476) 6.829 6.121 ( 2.758 4.098 8.007) 9.408 6.500 ( -0.552 -0.213 -0.877) 1.058 6.512 ( 0.382 0.355 0.890) 1.032======================= Grid point 11 (8/32) =======================q-point: (-0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.724 ( -14.669 -3.559 -5.126) 15.941 0.780 ( -15.730 -3.144 -3.852) 16.497 1.148 ( 0.828 -1.623 3.876) 4.283 1.231 ( -16.461 -1.088 -3.281) 16.820 1.263 ( -4.594 3.844 1.067) 6.085 1.383 ( 2.494 -1.449 -2.297) 3.687 1.487 ( 3.758 -1.062 -4.823) 6.205 1.642 ( 0.945 2.277 -0.962) 2.646 1.682 ( 0.565 -2.894 -0.292) 2.963 1.689 ( -0.063 2.075 2.758) 3.452 1.733 ( 1.341 0.968 0.913) 1.889 1.759 ( 1.050 0.784 -0.105) 1.315 1.792 ( 4.209 1.249 0.927) 4.487 1.838 ( 1.280 -0.463 -1.687) 2.168 1.871 ( 1.785 0.628 -0.553) 1.972 1.910 ( 0.043 -3.424 0.463) 3.456 2.000 ( -2.643 0.277 1.666) 3.136 2.094 ( 3.149 5.035 3.877) 7.093 2.171 ( 1.457 -3.878 2.726) 4.959 2.222 ( 2.197 0.832 2.951) 3.772 2.284 ( 1.101 0.063 1.208) 1.636 2.334 ( -2.060 -1.202 -3.577) 4.300 2.368 ( 0.482 -0.361 0.053) 0.605 2.375 ( 1.787 0.499 -2.037) 2.755 2.439 ( -0.374 1.402 -0.187) 1.463 2.476 ( 0.782 0.887 0.611) 1.331 2.487 ( 1.011 -0.574 -0.674) 1.344 2.623 ( 1.234 0.101 1.506) 1.949 2.684 ( -1.898 0.281 1.711) 2.571 2.821 ( 3.089 1.068 2.124) 3.898 2.898 ( -2.186 -1.647 0.371) 2.762 2.947 ( 1.349 0.977 -0.015) 1.666 3.041 ( 0.974 -1.143 -5.914) 6.102 3.050 ( 0.036 -0.590 -4.782) 4.819 3.342 ( 1.852 -0.486 2.239) 2.946 3.372 ( 1.964 0.337 -0.625) 2.089 3.416 ( -0.244 2.338 1.978) 3.072 3.449 ( 1.922 -0.567 -0.036) 2.004 3.491 ( 0.330 0.067 -1.151) 1.199 3.532 ( -1.052 -1.415 6.553) 6.786 3.660 ( -1.932 -1.283 6.745) 7.133 3.711 ( 0.993 1.061 4.281) 4.521 3.877 ( 0.470 0.272 -2.091) 2.160 3.944 ( 2.665 0.079 -3.219) 4.180 3.970 ( 1.468 -0.358 -4.418) 4.669 4.013 ( 2.661 2.565 -3.570) 5.139 4.148 ( 4.990 2.702 0.015) 5.675 4.189 ( 3.188 -2.334 -0.103) 3.952 4.334 ( -0.899 -0.182 2.089) 2.282 4.401 ( -0.725 -1.961 0.405) 2.130 4.497 ( -0.813 1.842 -2.037) 2.864 4.573 ( -1.350 0.087 4.541) 4.738 4.595 ( -4.073 -1.300 0.275) 4.285 4.694 ( 5.873 2.305 2.503) 6.787 4.760 ( -2.538 -1.430 -2.878) 4.095 4.858 ( 4.417 -2.255 -5.882) 7.694 4.991 ( -0.483 2.987 -3.016) 4.273 5.336 ( -1.326 0.584 5.361) 5.553 5.482 ( -1.130 -1.075 1.266) 2.009 5.590 ( -3.164 -1.728 -1.647) 3.963 5.703 ( -0.583 -0.146 -6.645) 6.672 5.925 ( -4.243 -1.725 -1.018) 4.692 5.968 ( -4.701 -0.023 0.431) 4.721 6.255 ( 2.827 1.881 4.773) 5.857 6.481 ( -0.696 -0.180 -0.615) 0.946 6.526 ( 0.172 0.138 0.416) 0.471======================= Grid point 12 (9/32) =======================q-point: (-0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.460 ( -16.734 0.000 0.000) 16.734 0.506 ( -18.334 0.000 0.000) 18.334 0.807 ( -28.829 0.000 0.000) 28.829 1.167 ( 0.805 -0.000 -0.000) 0.805 1.255 ( -4.494 0.000 0.000) 4.494 1.459 ( 2.547 -0.000 -0.000) 2.547 1.525 ( 9.217 -0.000 -0.000) 9.217 1.669 ( 1.712 -0.000 -0.000) 1.712 1.686 ( 1.061 -0.000 -0.000) 1.061 1.714 ( -0.321 0.000 0.000) 0.321 1.750 ( -0.462 0.000 0.000) 0.462 1.770 ( -2.096 0.000 0.000) 2.096 1.792 ( -0.040 0.000 0.000) 0.040 1.858 ( 1.659 -0.000 -0.000) 1.659 1.898 ( -0.521 0.000 0.000) 0.521 1.930 ( 5.763 -0.000 -0.000) 5.763 1.994 ( 1.852 -0.000 -0.000) 1.852 2.170 ( 0.775 -0.000 -0.000) 0.775 2.195 ( 2.297 -0.000 -0.000) 2.297 2.227 ( -4.123 0.000 0.000) 4.123 2.284 ( 2.454 -0.000 -0.000) 2.454 2.322 ( -2.012 0.000 0.000) 2.012 2.382 ( 0.975 -0.000 -0.000) 0.975 2.383 ( 1.152 -0.000 -0.000) 1.152 2.446 ( 0.802 -0.000 -0.000) 0.802 2.464 ( 1.378 -0.000 -0.000) 1.378 2.543 ( 3.911 -0.000 -0.000) 3.911 2.590 ( -4.370 0.000 0.000) 4.370 2.714 ( 1.263 -0.000 -0.000) 1.263 2.856 ( -1.827 0.000 0.000) 1.827 2.890 ( 2.038 -0.000 -0.000) 2.038 2.955 ( 0.822 -0.000 -0.000) 0.822 2.995 ( -1.540 0.000 0.000) 1.540 3.045 ( 2.279 -0.000 -0.000) 2.279 3.365 ( 0.790 -0.000 -0.000) 0.790 3.401 ( 2.339 -0.000 -0.000) 2.339 3.432 ( -0.247 0.000 0.000) 0.247 3.483 ( 2.605 -0.000 -0.000) 2.605 3.502 ( 1.472 -0.000 -0.000) 1.472 3.548 ( -1.637 0.000 0.000) 1.637 3.672 ( -1.531 0.000 0.000) 1.531 3.758 ( 1.410 -0.000 -0.000) 1.410 3.884 ( 0.643 -0.000 -0.000) 0.643 3.925 ( -1.516 0.000 0.000) 1.516 3.989 ( 6.128 -0.000 -0.000) 6.128 4.061 ( 4.181 -0.000 -0.000) 4.181 4.215 ( 2.048 -0.000 -0.000) 2.048 4.234 ( 4.735 -0.000 -0.000) 4.735 4.336 ( -4.350 0.000 0.000) 4.350 4.354 ( -0.673 0.000 0.000) 0.673 4.477 ( -0.729 0.000 0.000) 0.729 4.552 ( -2.188 0.000 0.000) 2.188 4.618 ( -0.728 0.000 0.000) 0.728 4.698 ( -0.662 0.000 0.000) 0.662 4.813 ( 6.572 -0.000 -0.000) 6.572 4.828 ( 2.039 -0.000 -0.000) 2.039 4.966 ( -2.079 0.000 0.000) 2.079 5.369 ( 0.361 -0.000 -0.000) 0.361 5.458 ( -4.841 0.000 0.000) 4.841 5.500 ( -2.578 0.000 0.000) 2.578 5.660 ( -1.027 0.000 0.000) 1.027 5.861 ( -2.714 0.000 0.000) 2.714 5.909 ( -4.467 0.000 0.000) 4.467 6.325 ( 2.543 -0.000 -0.000) 2.543 6.468 ( -0.637 0.000 0.000) 0.637 6.529 ( -0.066 0.000 0.000) 0.066======================= Grid point 15 (10/32) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.896 ( -0.000 7.125 11.046) 13.144 0.935 ( -0.000 6.772 11.185) 13.075 1.252 ( 0.000 -2.907 -3.791) 4.777 1.266 ( -0.000 -0.222 8.538) 8.541 1.376 ( 0.000 -1.091 -3.965) 4.112 1.450 ( 0.000 -0.006 -0.396) 0.396 1.483 ( 0.000 -4.794 -8.207) 9.504 1.582 ( -0.000 9.935 11.506) 15.202 1.655 ( 0.000 -5.078 -5.518) 7.499 1.683 ( -0.000 0.083 -0.443) 0.451 1.709 ( -0.000 4.620 0.264) 4.628 1.711 ( -0.000 3.445 -0.141) 3.448 1.822 ( -0.000 0.485 1.709) 1.776 1.887 ( 0.000 -2.305 -0.883) 2.468 1.917 ( -0.000 1.164 -0.698) 1.357 1.943 ( 0.000 -6.995 4.598) 8.371 1.960 ( 0.000 -2.608 3.046) 4.010 2.023 ( -0.000 1.462 -1.708) 2.248 2.107 ( -0.000 1.514 -3.127) 3.474 2.233 ( -0.000 2.451 -0.436) 2.489 2.234 ( 0.000 -5.710 -1.872) 6.009 2.297 ( 0.000 -2.729 -1.617) 3.173 2.310 ( -0.000 0.418 -0.559) 0.698 2.453 ( -0.000 3.334 3.636) 4.933 2.475 ( 0.000 -1.238 -0.183) 1.251 2.486 ( -0.000 2.280 -2.718) 3.547 2.513 ( 0.000 -3.085 -0.465) 3.120 2.604 ( 0.000 -0.656 -3.708) 3.765 2.624 ( 0.000 -0.463 -0.869) 0.985 2.652 ( 0.000 -0.607 2.606) 2.676 2.904 ( -0.000 0.980 1.355) 1.673 3.026 ( 0.000 -1.145 0.623) 1.304 3.111 ( 0.000 -0.972 -6.912) 6.980 3.126 ( 0.000 -1.084 -10.756) 10.810 3.210 ( 0.000 -1.028 4.135) 4.261 3.334 ( 0.000 -0.618 -0.075) 0.623 3.383 ( -0.000 3.065 9.188) 9.686 3.434 ( -0.000 1.339 -5.468) 5.629 3.448 ( 0.000 -3.096 4.974) 5.859 3.549 ( -0.000 2.704 -3.445) 4.379 3.593 ( -0.000 0.603 5.324) 5.359 3.666 ( -0.000 1.203 5.209) 5.346 3.820 ( 0.000 -1.025 -1.513) 1.828 3.972 ( -0.000 5.032 -5.299) 7.307 4.000 ( 0.000 -3.454 -4.348) 5.553 4.014 ( 0.000 -1.146 -6.108) 6.214 4.090 ( -0.000 1.420 -9.556) 9.661 4.113 ( 0.000 -1.728 -1.365) 2.202 4.329 ( -0.000 0.154 5.236) 5.238 4.331 ( 0.000 -1.263 3.134) 3.379 4.494 ( -0.000 2.704 -0.615) 2.773 4.494 ( -0.000 4.073 -0.326) 4.086 4.592 ( -0.000 1.684 1.260) 2.103 4.747 ( 0.000 -5.305 1.764) 5.591 4.791 ( -0.000 1.128 2.127) 2.407 4.903 ( 0.000 -2.694 -1.431) 3.050 5.005 ( 0.000 0.927 -8.261) 8.313 5.408 ( -0.000 0.937 -0.673) 1.154 5.425 ( 0.000 -4.819 6.535) 8.120 5.681 ( 0.000 -4.143 2.786) 4.992 5.730 ( -0.000 3.251 -5.491) 6.381 6.034 ( -0.000 1.442 2.570) 2.947 6.076 ( -0.000 5.189 8.084) 9.606 6.149 ( 0.000 -5.206 -1.876) 5.534 6.506 ( -0.000 0.405 0.986) 1.066 6.508 ( 0.000 -0.221 -0.788) 0.818======================= Grid point 16 (11/32) =======================q-point: (-0.50 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.053 ( -1.195 1.156 2.760) 3.222 1.096 ( 1.990 4.074 7.249) 8.551 1.106 ( -8.797 -0.299 -0.512) 8.817 1.209 ( -9.875 0.002 3.186) 10.377 1.357 ( 0.355 -2.937 -7.725) 8.272 1.454 ( 4.140 0.303 2.211) 4.703 1.512 ( 7.679 0.523 -0.321) 7.703 1.556 ( 3.034 -3.988 -4.447) 6.700 1.672 ( -1.210 2.629 1.982) 3.508 1.709 ( -0.242 1.873 -1.998) 2.750 1.729 ( -2.024 0.640 0.413) 2.162 1.751 ( -0.020 1.931 1.008) 2.178 1.808 ( -2.887 0.581 -1.214) 3.186 1.843 ( -6.361 -3.568 0.853) 7.344 1.886 ( -1.920 -2.254 -1.111) 3.163 1.961 ( -4.386 -0.099 -0.228) 4.393 1.985 ( 1.261 4.788 4.911) 6.974 2.026 ( 2.982 1.141 1.975) 3.754 2.096 ( 4.086 -0.401 -0.677) 4.161 2.168 ( 0.942 -5.060 0.686) 5.193 2.242 ( 1.201 -1.142 -2.554) 3.045 2.310 ( 1.293 0.985 1.109) 1.968 2.332 ( 1.358 0.509 2.404) 2.808 2.437 ( -0.834 0.120 -2.837) 2.960 2.444 ( -1.790 -1.273 -0.965) 2.399 2.498 ( -2.495 -0.774 -0.094) 2.614 2.508 ( -0.871 -0.058 -1.115) 1.416 2.568 ( 1.852 2.750 1.895) 3.819 2.660 ( 5.436 -1.153 0.038) 5.557 2.697 ( 2.254 -0.176 1.693) 2.825 2.923 ( -0.080 0.463 1.127) 1.221 2.989 ( -2.526 -1.054 -1.277) 3.020 3.016 ( -0.197 -1.002 -6.921) 6.996 3.052 ( 0.485 -0.267 -3.703) 3.744 3.274 ( 2.467 -0.072 3.798) 4.530 3.331 ( 0.697 -0.079 -0.455) 0.836 3.389 ( 0.997 0.516 -3.575) 3.747 3.441 ( 0.013 1.384 0.672) 1.539 3.511 ( -1.751 -0.014 -0.303) 1.777 3.550 ( 0.218 -0.386 8.667) 8.678 3.669 ( 0.420 -0.150 6.700) 6.715 3.717 ( -0.831 1.141 3.038) 3.349 3.829 ( 2.924 -0.775 0.263) 3.036 3.875 ( 1.150 -0.896 -8.111) 8.241 3.932 ( 0.133 -1.650 -4.496) 4.791 3.989 ( 0.270 0.804 -8.335) 8.378 4.044 ( 2.177 5.235 -0.990) 5.755 4.105 ( 2.327 -2.309 -0.748) 3.362 4.332 ( 0.147 -1.826 1.063) 2.118 4.395 ( 0.915 -0.545 3.474) 3.633 4.505 ( -0.157 2.425 -1.023) 2.637 4.557 ( 2.161 5.108 1.677) 5.794 4.625 ( -0.799 0.193 4.630) 4.702 4.730 ( -0.237 -3.938 0.680) 4.003 4.776 ( -3.422 -0.468 0.113) 3.456 4.814 ( -0.794 -1.224 -9.239) 9.353 4.984 ( 1.886 0.141 0.157) 1.898 5.392 ( -1.967 0.511 1.438) 2.489 5.475 ( 1.126 -2.221 4.350) 5.013 5.661 ( -1.950 -1.903 -1.150) 2.957 5.695 ( 0.765 1.580 -4.332) 4.674 6.045 ( -2.926 -0.824 1.501) 3.390 6.067 ( -2.358 -1.699 -1.365) 3.211 6.203 ( 0.883 3.014 5.160) 6.041 6.496 ( -0.314 -0.202 -0.659) 0.758 6.519 ( 0.240 0.228 0.533) 0.628======================= Grid point 17 (12/32) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.884 ( -14.413 0.000 0.000) 14.413 0.962 ( -14.775 0.000 0.000) 14.775 1.167 ( -0.617 0.000 0.000) 0.617 1.270 ( 7.722 -0.000 -0.000) 7.722 1.320 ( 1.873 -0.000 -0.000) 1.873 1.425 ( -3.695 0.000 0.000) 3.695 1.512 ( -20.076 0.000 0.000) 20.076 1.602 ( 5.432 -0.000 -0.000) 5.432 1.650 ( 9.203 -0.000 -0.000) 9.203 1.684 ( -3.376 0.000 0.000) 3.376 1.721 ( -0.994 0.000 0.000) 0.994 1.735 ( 2.755 -0.000 -0.000) 2.755 1.807 ( -1.472 0.000 0.000) 1.472 1.810 ( 1.270 -0.000 -0.000) 1.270 1.834 ( 0.389 -0.000 -0.000) 0.389 1.919 ( -2.027 0.000 0.000) 2.027 2.045 ( -1.103 0.000 0.000) 1.103 2.106 ( 3.238 -0.000 -0.000) 3.238 2.125 ( 2.445 -0.000 -0.000) 2.445 2.200 ( 4.228 -0.000 -0.000) 4.228 2.248 ( 3.145 -0.000 -0.000) 3.145 2.339 ( 0.975 -0.000 -0.000) 0.975 2.356 ( 0.570 -0.000 -0.000) 0.570 2.384 ( -5.347 0.000 0.000) 5.347 2.442 ( 3.059 -0.000 -0.000) 3.059 2.449 ( -1.112 0.000 0.000) 1.112 2.500 ( -1.385 0.000 0.000) 1.385 2.613 ( 1.584 -0.000 -0.000) 1.584 2.717 ( -0.331 0.000 0.000) 0.331 2.759 ( 7.517 -0.000 -0.000) 7.517 2.933 ( 0.376 -0.000 -0.000) 0.376 2.937 ( -3.723 0.000 0.000) 3.723 2.979 ( 2.007 -0.000 -0.000) 2.007 3.028 ( -0.642 0.000 0.000) 0.642 3.324 ( 2.110 -0.000 -0.000) 2.110 3.350 ( 1.420 -0.000 -0.000) 1.420 3.397 ( 2.893 -0.000 -0.000) 2.893 3.462 ( 1.181 -0.000 -0.000) 1.181 3.470 ( -2.304 0.000 0.000) 2.304 3.601 ( -1.758 0.000 0.000) 1.758 3.721 ( -1.730 0.000 0.000) 1.730 3.723 ( 0.843 -0.000 -0.000) 0.843 3.835 ( 3.624 -0.000 -0.000) 3.624 3.882 ( 0.735 -0.000 -0.000) 0.735 3.921 ( 3.858 -0.000 -0.000) 3.858 3.954 ( 2.067 -0.000 -0.000) 2.067 4.099 ( 3.482 -0.000 -0.000) 3.482 4.127 ( 3.586 -0.000 -0.000) 3.586 4.342 ( 1.134 -0.000 -0.000) 1.134 4.415 ( -0.638 0.000 0.000) 0.638 4.500 ( -0.771 0.000 0.000) 0.771 4.648 ( 4.984 -0.000 -0.000) 4.984 4.657 ( -2.285 0.000 0.000) 2.285 4.662 ( -6.099 0.000 0.000) 6.099 4.710 ( -0.093 0.000 0.000) 0.093 4.770 ( 1.939 -0.000 -0.000) 1.939 5.007 ( 0.147 -0.000 -0.000) 0.147 5.386 ( -1.273 0.000 0.000) 1.273 5.519 ( 1.117 -0.000 -0.000) 1.117 5.582 ( -4.037 0.000 0.000) 4.037 5.683 ( -0.474 0.000 0.000) 0.474 5.981 ( -5.272 0.000 0.000) 5.272 6.026 ( -3.449 0.000 0.000) 3.449 6.261 ( 1.757 -0.000 -0.000) 1.757 6.485 ( -0.543 0.000 0.000) 0.543 6.526 ( 0.248 -0.000 -0.000) 0.248======================= Grid point 23 (13/32) =======================q-point: (-0.50 0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.079 ( 0.000 -0.000 -0.000) 0.000 1.164 ( 0.000 -0.000 -0.000) 0.000 1.179 ( -0.000 0.000 0.000) 0.000 1.275 ( 0.000 -0.000 -0.000) 0.000 1.360 ( -0.000 0.000 0.000) 0.000 1.398 ( 0.000 -0.000 -0.000) 0.000 1.441 ( 0.000 -0.000 -0.000) 0.000 1.472 ( 0.000 -0.000 -0.000) 0.000 1.697 ( 0.000 -0.000 -0.000) 0.000 1.702 ( 0.000 -0.000 -0.000) 0.000 1.765 ( -0.000 0.000 0.000) 0.000 1.765 ( 0.000 -0.000 -0.000) 0.000 1.831 ( 0.000 -0.000 -0.000) 0.000 1.837 ( 0.000 -0.000 -0.000) 0.000 1.957 ( 0.000 -0.000 -0.000) 0.000 1.994 ( 0.000 -0.000 -0.000) 0.000 2.008 ( -0.000 0.000 0.000) 0.000 2.021 ( 0.000 -0.000 -0.000) 0.000 2.084 ( 0.000 -0.000 -0.000) 0.000 2.092 ( 0.000 -0.000 -0.000) 0.000 2.211 ( 0.000 -0.000 -0.000) 0.000 2.328 ( 0.000 -0.000 -0.000) 0.000 2.342 ( 0.000 -0.000 -0.000) 0.000 2.417 ( 0.000 -0.000 -0.000) 0.000 2.441 ( 0.000 -0.000 -0.000) 0.000 2.495 ( 0.000 -0.000 -0.000) 0.000 2.549 ( 0.000 -0.000 -0.000) 0.000 2.559 ( -0.000 0.000 0.000) 0.000 2.602 ( 0.000 -0.000 -0.000) 0.000 2.699 ( 0.000 -0.000 -0.000) 0.000 2.935 ( 0.000 -0.000 -0.000) 0.000 2.951 ( 0.000 -0.000 -0.000) 0.000 3.000 ( 0.000 -0.000 -0.000) 0.000 3.039 ( 0.000 -0.000 -0.000) 0.000 3.278 ( 0.000 -0.000 -0.000) 0.000 3.325 ( 0.000 -0.000 -0.000) 0.000 3.362 ( 0.000 -0.000 -0.000) 0.000 3.449 ( 0.000 -0.000 -0.000) 0.000 3.517 ( 0.000 -0.000 -0.000) 0.000 3.608 ( 0.000 -0.000 -0.000) 0.000 3.735 ( 0.000 -0.000 -0.000) 0.000 3.747 ( 0.000 -0.000 -0.000) 0.000 3.776 ( 0.000 -0.000 -0.000) 0.000 3.824 ( 0.000 -0.000 -0.000) 0.000 3.883 ( 0.000 -0.000 -0.000) 0.000 3.932 ( 0.000 -0.000 -0.000) 0.000 4.059 ( 0.000 -0.000 -0.000) 0.000 4.068 ( 0.000 -0.000 -0.000) 0.000 4.320 ( 0.000 -0.000 -0.000) 0.000 4.414 ( 0.000 -0.000 -0.000) 0.000 4.512 ( 0.000 -0.000 -0.000) 0.000 4.575 ( 0.000 -0.000 -0.000) 0.000 4.703 ( 0.000 -0.000 -0.000) 0.000 4.711 ( 0.000 -0.000 -0.000) 0.000 4.713 ( 0.000 -0.000 -0.000) 0.000 4.825 ( 0.000 -0.000 -0.000) 0.000 4.958 ( 0.000 -0.000 -0.000) 0.000 5.407 ( 0.000 -0.000 -0.000) 0.000 5.493 ( 0.000 -0.000 -0.000) 0.000 5.655 ( 0.000 -0.000 -0.000) 0.000 5.676 ( -0.000 0.000 0.000) 0.000 6.065 ( 0.000 -0.000 -0.000) 0.000 6.074 ( 0.000 -0.000 -0.000) 0.000 6.239 ( 0.000 -0.000 -0.000) 0.000 6.493 ( 0.000 -0.000 -0.000) 0.000 6.521 ( 0.000 -0.000 -0.000) 0.000======================= Grid point 46 (14/32) =======================q-point: ( 0.17 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 28Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.602 ( -0.000 0.000 17.084) 17.084 0.602 ( -0.000 0.000 17.084) 17.084 1.088 ( -0.000 0.000 28.144) 28.144 1.269 ( -0.000 0.000 4.836) 4.836 1.269 ( -0.000 0.000 4.836) 4.836 1.480 ( 0.000 -0.000 -0.333) 0.333 1.529 ( 0.000 -0.000 -6.462) 6.462 1.599 ( 0.000 -0.000 -3.862) 3.862 1.599 ( 0.000 -0.000 -3.862) 3.862 1.670 ( 0.000 -0.000 -1.923) 1.923 1.670 ( 0.000 -0.000 -1.923) 1.923 1.799 ( -0.000 0.000 1.852) 1.852 1.853 ( 0.000 -0.000 -4.958) 4.958 1.938 ( 0.000 -0.000 -0.575) 0.575 1.957 ( 0.000 0.000 0.222) 0.222 1.957 ( 0.000 -0.000 0.222) 0.222 2.036 ( 0.000 0.000 -1.245) 1.245 2.036 ( 0.000 -0.000 -1.245) 1.245 2.119 ( -0.000 0.000 -1.073) 1.073 2.119 ( 0.000 -0.000 -1.073) 1.073 2.313 ( 0.000 0.000 0.311) 0.311 2.313 ( 0.000 -0.000 0.311) 0.311 2.382 ( -0.000 0.000 0.485) 0.485 2.422 ( -0.000 0.000 0.304) 0.304 2.488 ( 0.000 -0.000 -3.556) 3.556 2.488 ( 0.000 -0.000 -3.556) 3.556 2.597 ( -0.000 0.000 4.902) 4.902 2.613 ( -0.000 0.000 0.237) 0.237 2.633 ( 0.000 -0.000 -2.015) 2.015 2.633 ( 0.000 -0.000 -2.015) 2.015 2.865 ( -0.000 0.000 1.159) 1.159 3.064 ( 0.000 -0.000 -0.118) 0.118 3.182 ( -0.000 0.000 5.501) 5.501 3.182 ( -0.000 0.000 5.501) 5.501 3.256 ( 0.000 -0.000 -6.841) 6.841 3.256 ( 0.000 -0.000 -6.841) 6.841 3.388 ( 0.000 0.000 0.161) 0.161 3.388 ( 0.000 -0.000 0.161) 0.161 3.493 ( -0.000 0.000 1.888) 1.888 3.493 ( -0.000 0.000 1.888) 1.888 3.540 ( 0.000 -0.000 -9.342) 9.342 3.599 ( -0.000 0.000 4.681) 4.681 3.851 ( 0.000 -0.000 -2.205) 2.205 3.851 ( 0.000 -0.000 -2.205) 2.205 4.140 ( 0.000 -0.000 -5.104) 5.104 4.140 ( 0.000 -0.000 -5.104) 5.104 4.178 ( 0.000 -0.000 -4.260) 4.260 4.178 ( 0.000 -0.000 -4.260) 4.260 4.251 ( 0.000 0.000 0.972) 0.972 4.251 ( 0.000 0.000 0.972) 0.972 4.465 ( 0.000 -0.000 -0.843) 0.843 4.465 ( 0.000 -0.000 -0.843) 0.843 4.530 ( -0.000 0.000 1.259) 1.259 4.714 ( -0.000 0.000 4.044) 4.044 4.891 ( -0.000 0.000 2.165) 2.165 4.891 ( -0.000 0.000 2.165) 2.165 5.099 ( 0.000 -0.000 -12.523) 12.523 5.456 ( 0.000 0.000 1.721) 1.721 5.456 ( -0.000 0.000 1.721) 1.721 5.728 ( 0.000 -0.000 -4.856) 4.856 5.783 ( -0.000 0.000 7.570) 7.570 5.783 ( -0.000 0.000 7.570) 7.570 5.966 ( -0.000 0.000 4.719) 4.719 6.326 ( 0.000 -0.000 -3.051) 3.051 6.484 ( -0.000 0.000 1.230) 1.230 6.522 ( 0.000 -0.000 -0.394) 0.394======================= Grid point 47 (15/32) =======================q-point: ( 0.33 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.822 ( 4.933 2.848 14.027) 15.140 0.835 ( 4.705 2.716 15.041) 15.992 1.242 ( -7.469 -4.312 0.003) 8.625 1.263 ( -6.826 -3.941 4.108) 8.888 1.400 ( 2.688 1.552 15.099) 15.415 1.494 ( 2.348 1.356 1.599) 3.148 1.494 ( 4.032 2.328 -2.554) 5.310 1.584 ( -3.499 -2.020 -5.245) 6.621 1.599 ( 4.223 2.438 2.305) 5.393 1.625 ( 4.193 2.421 -4.967) 6.936 1.681 ( 1.229 0.709 0.383) 1.470 1.748 ( -2.693 -1.555 -6.395) 7.111 1.813 ( -0.214 -0.124 1.959) 1.975 1.866 ( -3.402 -1.964 -4.311) 5.833 1.954 ( 1.442 0.833 -4.248) 4.563 1.964 ( 0.256 0.148 0.685) 0.746 1.996 ( -1.011 -0.584 -0.265) 1.198 2.030 ( -5.597 -3.231 0.078) 6.463 2.091 ( 1.462 0.844 0.076) 1.690 2.177 ( 2.211 1.276 1.287) 2.859 2.284 ( -0.933 -0.538 1.413) 1.776 2.342 ( -4.366 -2.520 -1.589) 5.285 2.363 ( -0.786 -0.454 -1.116) 1.439 2.414 ( 4.215 2.434 4.144) 6.393 2.449 ( 0.529 0.306 -3.994) 4.041 2.468 ( 0.110 0.063 -2.115) 2.119 2.555 ( -4.338 -2.505 0.610) 5.046 2.596 ( -1.888 -1.090 -0.742) 2.303 2.668 ( 2.474 1.428 3.648) 4.634 2.670 ( 2.760 1.593 -2.291) 3.924 2.886 ( 0.740 0.427 1.628) 1.838 3.031 ( -3.150 -1.819 -0.458) 3.666 3.133 ( -0.165 -0.095 -9.645) 9.647 3.139 ( 0.527 0.305 -8.060) 8.083 3.256 ( 0.539 0.311 4.294) 4.339 3.301 ( 1.384 0.799 4.673) 4.938 3.371 ( -0.381 -0.220 -0.682) 0.811 3.436 ( 1.994 1.151 0.878) 2.464 3.450 ( 0.383 0.221 -5.328) 5.347 3.528 ( 0.401 0.231 3.455) 3.486 3.558 ( 0.611 0.353 7.535) 7.568 3.652 ( -0.370 -0.214 5.324) 5.341 3.841 ( 1.820 1.051 -3.272) 3.889 3.859 ( 3.722 2.149 -1.504) 4.553 4.030 ( -2.187 -1.263 -9.940) 10.256 4.057 ( 0.251 0.145 -8.290) 8.295 4.074 ( -1.755 -1.013 -6.549) 6.856 4.143 ( 1.921 1.109 -3.984) 4.560 4.312 ( 1.239 0.716 2.896) 3.230 4.327 ( 3.024 1.746 5.589) 6.590 4.455 ( 0.389 0.225 -1.137) 1.222 4.463 ( 1.299 0.750 -1.655) 2.233 4.561 ( 0.992 0.573 2.275) 2.547 4.758 ( 0.104 0.060 2.297) 2.300 4.883 ( -2.089 -1.206 2.319) 3.346 4.909 ( -2.162 -1.248 2.082) 3.251 4.966 ( 0.343 0.198 -11.673) 11.679 5.418 ( -4.324 -2.496 3.897) 6.333 5.499 ( 0.415 0.239 1.502) 1.576 5.688 ( 2.143 1.237 -5.593) 6.116 5.771 ( -4.594 -2.652 4.246) 6.795 5.963 ( 5.458 3.151 8.334) 10.448 6.012 ( -0.297 -0.172 3.536) 3.553 6.237 ( -5.439 -3.140 -2.811) 6.881 6.500 ( 0.320 0.185 1.076) 1.138 6.512 ( -0.383 -0.221 -0.616) 0.758======================= Grid point 48 (16/32) =======================q-point: (-0.50 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.033 ( -9.837 -5.679 -1.667) 11.480 1.042 ( -2.186 -1.262 5.338) 5.905 1.061 ( 4.136 2.388 8.703) 9.927 1.147 ( -4.565 -2.636 6.207) 8.143 1.427 ( -3.884 -2.243 -7.791) 8.989 1.494 ( -1.286 -0.743 3.027) 3.372 1.566 ( 0.655 0.378 0.681) 1.018 1.585 ( 5.068 2.926 0.751) 5.900 1.630 ( -0.682 -0.394 -6.121) 6.171 1.672 ( 2.777 1.603 -2.315) 3.955 1.695 ( 0.549 0.317 -0.958) 1.149 1.709 ( 2.316 1.337 2.349) 3.559 1.780 ( -2.415 -1.394 -2.669) 3.860 1.826 ( -9.350 -5.398 -0.842) 10.829 1.886 ( 2.481 1.432 1.847) 3.408 1.929 ( 1.709 0.987 0.457) 2.026 1.982 ( -0.474 -0.274 0.639) 0.841 2.013 ( 2.032 1.173 -0.216) 2.357 2.135 ( 2.997 1.730 0.285) 3.472 2.204 ( -1.280 -0.739 2.725) 3.100 2.298 ( 1.395 0.805 0.375) 1.654 2.315 ( 1.557 0.899 -1.676) 2.458 2.355 ( 0.970 0.560 0.574) 1.258 2.409 ( -4.444 -2.566 -0.535) 5.159 2.420 ( 0.897 0.518 -2.293) 2.517 2.490 ( -3.440 -1.986 0.941) 4.082 2.548 ( 3.979 2.298 4.272) 6.274 2.548 ( -2.507 -1.447 -0.416) 2.924 2.682 ( 1.454 0.840 -1.748) 2.424 2.752 ( 3.135 1.810 1.684) 3.992 2.920 ( 0.602 0.347 2.002) 2.119 2.966 ( -2.771 -1.600 -0.788) 3.295 3.036 ( 0.256 0.148 -7.237) 7.243 3.065 ( -0.253 -0.146 -5.487) 5.494 3.330 ( 2.365 1.365 3.624) 4.538 3.337 ( 0.739 0.426 0.129) 0.863 3.367 ( -0.134 -0.077 -0.016) 0.155 3.424 ( 1.802 1.040 -3.026) 3.672 3.468 ( 0.775 0.447 0.476) 1.013 3.579 ( -1.092 -0.630 5.774) 5.910 3.669 ( 1.293 0.746 7.264) 7.416 3.699 ( -0.897 -0.518 5.546) 5.642 3.853 ( 2.662 1.537 -1.082) 3.259 3.899 ( -0.515 -0.297 -8.400) 8.421 3.927 ( 3.645 2.105 -1.802) 4.578 3.966 ( 0.941 0.543 -7.945) 8.019 4.013 ( 2.843 1.642 -4.404) 5.493 4.150 ( 3.188 1.841 -3.551) 5.115 4.353 ( -0.107 -0.062 2.605) 2.608 4.411 ( 1.113 0.642 0.455) 1.363 4.456 ( 0.686 0.396 -0.311) 0.851 4.500 ( 3.694 2.133 1.554) 4.540 4.617 ( 1.392 0.804 4.255) 4.549 4.726 ( -4.892 -2.824 -0.275) 5.655 4.820 ( -1.354 -0.782 -8.033) 8.184 4.897 ( -0.339 -0.196 -1.095) 1.163 4.905 ( 0.686 0.396 0.380) 0.879 5.398 ( -3.655 -2.110 5.472) 6.911 5.519 ( -1.174 -0.678 3.855) 4.086 5.653 ( 2.195 1.267 -9.637) 9.965 5.724 ( -4.608 -2.661 3.144) 6.181 6.026 ( -1.770 -1.022 2.182) 2.989 6.096 ( -7.041 -4.065 -1.456) 8.260 6.135 ( 4.959 2.863 5.226) 7.752 6.497 ( -0.561 -0.324 -0.580) 0.870 6.516 ( 0.406 0.234 0.639) 0.793======================= Grid point 49 (17/32) =======================q-point: (-0.33 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.784 ( -13.547 -7.821 -0.697) 15.658 0.844 ( -14.072 -8.125 -0.645) 16.262 1.191 ( -1.883 -1.087 -2.887) 3.614 1.249 ( 4.187 2.417 7.300) 8.756 1.320 ( -16.881 -9.746 1.382) 19.541 1.414 ( -0.729 -0.421 4.722) 4.797 1.465 ( -1.722 -0.994 -2.226) 2.985 1.591 ( 2.020 1.166 -1.901) 3.009 1.660 ( 2.657 1.534 -0.562) 3.119 1.704 ( 1.748 1.009 0.275) 2.037 1.718 ( 1.475 0.852 -1.636) 2.362 1.744 ( 1.363 0.787 0.879) 1.802 1.780 ( 4.632 2.674 0.550) 5.376 1.810 ( 3.365 1.943 -0.602) 3.932 1.863 ( -2.188 -1.263 -0.648) 2.608 1.962 ( -0.235 -0.135 -3.760) 3.770 1.966 ( -1.452 -0.838 -0.187) 1.687 2.061 ( 3.504 2.023 0.368) 4.062 2.194 ( 3.200 1.847 -0.055) 3.695 2.265 ( 2.644 1.527 3.782) 4.860 2.289 ( 0.882 0.509 -5.385) 5.480 2.330 ( -4.496 -2.596 2.276) 5.669 2.337 ( 1.651 0.953 -0.072) 1.907 2.368 ( 0.460 0.265 0.043) 0.533 2.444 ( -3.033 -1.751 1.758) 3.919 2.461 ( 3.050 1.761 1.189) 3.717 2.503 ( -1.519 -0.877 -0.944) 1.992 2.621 ( 1.246 0.720 -0.903) 1.699 2.705 ( 0.700 0.404 2.860) 2.972 2.805 ( 2.141 1.236 -0.995) 2.665 2.924 ( -1.313 -0.758 -0.572) 1.620 2.945 ( -0.098 -0.057 1.393) 1.398 2.998 ( 1.822 1.052 -2.098) 2.972 3.017 ( -0.572 -0.330 -1.510) 1.648 3.354 ( 0.085 0.049 -0.673) 0.680 3.370 ( 1.426 0.823 1.261) 2.074 3.401 ( 1.860 1.074 1.716) 2.750 3.440 ( 2.110 1.218 -0.493) 2.486 3.477 ( 0.599 0.346 -1.459) 1.615 3.586 ( -1.944 -1.122 -0.368) 2.275 3.692 ( -0.525 -0.303 -2.557) 2.627 3.745 ( -0.083 -0.048 0.422) 0.433 3.866 ( 2.588 1.494 1.471) 3.331 3.915 ( 1.331 0.768 -4.236) 4.507 3.936 ( 3.129 1.806 5.860) 6.884 3.936 ( 1.960 1.132 -2.308) 3.233 4.100 ( 6.532 3.771 0.740) 7.578 4.172 ( 3.462 1.999 -3.350) 5.216 4.367 ( -1.065 -0.615 1.658) 2.065 4.396 ( -0.188 -0.109 -3.562) 3.568 4.467 ( 0.152 0.088 0.692) 0.714 4.590 ( 2.268 1.309 2.225) 3.436 4.624 ( -4.532 -2.617 -0.796) 5.294 4.693 ( 1.207 0.697 3.353) 3.632 4.724 ( 0.355 0.205 -4.208) 4.228 4.886 ( -0.270 -0.156 0.851) 0.906 4.918 ( 1.232 0.711 -1.858) 2.340 5.401 ( -2.740 -1.582 4.442) 5.453 5.545 ( -1.213 -0.701 -9.891) 9.989 5.552 ( -2.203 -1.272 7.786) 8.191 5.676 ( -2.515 -1.452 -0.937) 3.051 5.973 ( -5.996 -3.462 1.077) 7.007 5.996 ( -3.422 -1.976 0.974) 4.070 6.247 ( 3.910 2.258 0.370) 4.530 6.482 ( -0.615 -0.355 -0.107) 0.718 6.527 ( 0.230 0.133 0.126) 0.294======================= Grid point 50 (18/32) =======================q-point: (-0.17 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.561 ( -13.391 -7.731 5.616) 16.451 0.605 ( -14.141 -8.165 5.693) 17.293 0.991 ( -21.106 -12.186 10.157) 26.403 1.147 ( -1.008 -0.582 0.225) 1.185 1.328 ( -4.608 -2.661 5.093) 7.366 1.450 ( 6.541 3.776 -4.540) 8.812 1.470 ( 0.636 0.367 0.953) 1.203 1.668 ( 3.764 2.173 1.307) 4.539 1.670 ( 1.166 0.673 -2.685) 3.004 1.707 ( -0.183 -0.106 0.260) 0.336 1.760 ( 2.214 1.278 2.266) 3.416 1.793 ( 2.620 1.513 1.557) 3.403 1.796 ( -4.128 -2.383 -1.356) 4.955 1.828 ( -1.007 -0.581 -2.079) 2.381 1.882 ( 5.994 3.461 -0.604) 6.948 1.919 ( -0.136 -0.078 -1.530) 1.538 1.965 ( 2.614 1.509 -0.276) 3.031 2.095 ( 1.951 1.126 -3.561) 4.214 2.220 ( -0.719 -0.415 -4.982) 5.051 2.261 ( 3.630 2.096 -0.808) 4.269 2.278 ( -3.518 -2.031 2.529) 4.785 2.332 ( -0.516 -0.298 1.863) 1.955 2.351 ( 0.977 0.564 -1.280) 1.706 2.386 ( -0.210 -0.121 0.071) 0.252 2.450 ( 0.864 0.499 3.246) 3.396 2.470 ( 0.708 0.409 -0.759) 1.116 2.531 ( 2.969 1.714 -0.024) 3.429 2.598 ( -2.207 -1.274 -0.320) 2.568 2.722 ( -0.275 -0.159 -1.608) 1.639 2.805 ( 1.445 0.834 -4.951) 5.225 2.885 ( -1.830 -1.057 -1.792) 2.771 2.977 ( 0.882 0.509 4.097) 4.222 3.022 ( -0.164 -0.095 3.770) 3.774 3.041 ( 1.894 1.094 2.577) 3.380 3.357 ( 0.858 0.496 -0.743) 1.239 3.397 ( 0.593 0.343 -0.072) 0.689 3.434 ( 2.170 1.253 -6.019) 6.519 3.442 ( -0.794 -0.458 -0.709) 1.159 3.489 ( 1.613 0.931 1.159) 2.194 3.520 ( -0.336 -0.194 -5.131) 5.146 3.617 ( -1.776 -1.026 -6.348) 6.671 3.729 ( -0.026 -0.015 -2.858) 2.858 3.886 ( 0.041 0.024 -2.510) 2.510 3.971 ( 0.501 0.289 6.438) 6.464 3.990 ( 3.139 1.812 2.184) 4.232 4.043 ( 3.594 2.075 2.557) 4.875 4.199 ( 2.800 1.617 -1.703) 3.654 4.213 ( 4.758 2.747 -0.084) 5.494 4.337 ( -1.212 -0.699 -4.597) 4.805 4.339 ( -2.184 -1.261 -0.959) 2.699 4.474 ( -0.521 -0.301 1.090) 1.245 4.558 ( -1.543 -0.891 -5.288) 5.580 4.572 ( -1.859 -1.073 0.967) 2.355 4.707 ( -2.308 -1.333 1.543) 3.080 4.774 ( 4.052 2.339 -1.361) 4.873 4.910 ( 1.058 0.611 -2.657) 2.924 5.005 ( 6.327 3.653 17.167) 18.657 5.351 ( -1.870 -1.080 -6.222) 6.586 5.442 ( -3.404 -1.965 -1.339) 4.152 5.609 ( -3.015 -1.741 10.633) 11.189 5.631 ( 0.457 0.264 -1.727) 1.806 5.914 ( -3.626 -2.094 3.843) 5.683 5.929 ( -4.456 -2.572 -0.286) 5.153 6.285 ( 2.961 1.709 -3.992) 5.256 6.473 ( -0.552 -0.318 0.537) 0.833 6.528 ( -0.002 -0.001 -0.242) 0.242======================= Grid point 53 (19/32) =======================q-point: ( 0.33 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.958 ( -0.000 2.014 12.770) 12.928 0.995 ( -0.000 3.754 13.623) 14.130 1.293 ( 0.000 -5.608 -0.465) 5.627 1.367 ( 0.000 -1.345 5.596) 5.755 1.377 ( 0.000 -3.329 -2.497) 4.161 1.447 ( 0.000 -1.598 -0.158) 1.606 1.505 ( 0.000 -7.097 -5.613) 9.048 1.553 ( -0.000 5.609 1.191) 5.734 1.596 ( -0.000 6.045 -0.301) 6.053 1.663 ( 0.000 -4.375 -6.855) 8.133 1.670 ( -0.000 4.792 8.040) 9.360 1.693 ( -0.000 3.374 0.709) 3.448 1.819 ( 0.000 -0.082 -1.544) 1.546 1.857 ( -0.000 1.314 -6.856) 6.981 1.878 ( -0.000 2.475 -0.574) 2.541 1.965 ( -0.000 0.846 -1.018) 1.323 1.995 ( -0.000 0.705 -0.716) 1.005 2.019 ( -0.000 1.868 -6.409) 6.676 2.105 ( 0.000 -6.231 5.071) 8.034 2.217 ( -0.000 2.116 3.558) 4.139 2.294 ( 0.000 -3.760 0.399) 3.781 2.326 ( 0.000 -3.136 -1.889) 3.661 2.350 ( 0.000 -3.174 0.806) 3.275 2.405 ( -0.000 2.757 -3.275) 4.281 2.445 ( -0.000 3.296 3.406) 4.739 2.462 ( -0.000 1.429 -0.446) 1.497 2.566 ( 0.000 -3.901 -0.267) 3.910 2.607 ( 0.000 -2.135 -0.709) 2.250 2.628 ( -0.000 0.106 0.699) 0.707 2.691 ( -0.000 0.241 2.729) 2.739 2.903 ( -0.000 1.124 1.509) 1.882 3.029 ( 0.000 -0.532 -6.101) 6.124 3.043 ( 0.000 -0.087 -6.442) 6.442 3.054 ( 0.000 -1.624 -1.859) 2.468 3.269 ( 0.000 -1.123 2.554) 2.790 3.332 ( -0.000 1.202 -0.452) 1.284 3.379 ( 0.000 -0.348 -2.905) 2.925 3.386 ( -0.000 1.456 1.960) 2.441 3.460 ( -0.000 4.262 -1.344) 4.469 3.589 ( 0.000 -2.513 8.514) 8.878 3.653 ( -0.000 1.384 7.095) 7.229 3.713 ( -0.000 -0.189 4.852) 4.855 3.808 ( -0.000 0.729 -1.177) 1.384 3.838 ( -0.000 4.837 -2.922) 5.651 3.930 ( 0.000 -0.470 -8.572) 8.585 3.956 ( 0.000 -0.045 -7.841) 7.841 3.991 ( 0.000 -1.633 -7.902) 8.069 4.082 ( -0.000 2.560 -4.841) 5.476 4.364 ( -0.000 -0.019 2.548) 2.548 4.369 ( -0.000 1.192 4.137) 4.305 4.448 ( -0.000 1.715 0.841) 1.910 4.452 ( -0.000 1.665 -0.197) 1.676 4.600 ( -0.000 1.075 4.696) 4.818 4.783 ( -0.000 1.060 0.913) 1.399 4.836 ( 0.000 -0.329 -10.176) 10.181 4.875 ( 0.000 -5.589 1.141) 5.704 4.949 ( -0.000 1.344 -1.544) 2.047 5.473 ( 0.000 -4.027 4.852) 6.306 5.516 ( 0.000 -1.589 2.877) 3.287 5.615 ( -0.000 3.230 -5.943) 6.763 5.805 ( 0.000 -7.467 3.026) 8.057 6.047 ( -0.000 7.661 4.939) 9.115 6.051 ( -0.000 0.277 2.568) 2.583 6.211 ( 0.000 -4.528 -2.529) 5.186 6.506 ( 0.000 -0.400 -0.568) 0.694 6.510 ( -0.000 0.286 0.706) 0.762======================= Grid point 54 (20/32) =======================q-point: (-0.50 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.103 ( 0.650 -1.463 5.616) 5.840 1.132 ( -7.998 -2.497 2.899) 8.866 1.153 ( -3.688 -0.370 5.634) 6.744 1.266 ( -7.470 -2.378 3.493) 8.582 1.356 ( -0.169 -5.289 -3.914) 6.582 1.487 ( 5.528 -0.840 1.595) 5.814 1.505 ( 5.035 -1.577 -1.208) 5.413 1.570 ( 3.268 -3.635 -3.856) 6.227 1.620 ( 0.356 6.309 1.660) 6.533 1.635 ( -0.825 4.991 -0.409) 5.075 1.706 ( -2.892 2.353 -1.830) 4.153 1.729 ( -0.458 3.003 0.597) 3.096 1.775 ( -1.461 0.367 -2.666) 3.062 1.861 ( 3.683 1.107 -1.222) 4.035 1.904 ( -6.325 -2.212 -4.500) 8.072 1.924 ( -1.040 2.176 -0.415) 2.447 1.958 ( 0.478 0.712 -0.073) 0.861 2.002 ( 1.890 2.628 -1.341) 3.504 2.107 ( 1.387 -1.124 1.793) 2.530 2.242 ( -0.910 -2.021 1.352) 2.596 2.257 ( 0.536 -3.541 -2.233) 4.221 2.306 ( 0.132 1.111 1.003) 1.503 2.359 ( 0.435 -0.807 1.612) 1.854 2.395 ( 0.951 1.365 -1.000) 1.941 2.452 ( -2.231 -0.688 0.387) 2.367 2.520 ( 1.055 0.354 0.880) 1.419 2.528 ( 0.139 -3.419 -1.104) 3.596 2.567 ( -1.207 -0.628 2.438) 2.792 2.667 ( 2.818 0.886 0.794) 3.059 2.724 ( 1.830 -0.810 0.740) 2.133 2.932 ( 0.703 0.205 1.347) 1.533 2.968 ( 0.591 -0.429 -3.108) 3.193 2.982 ( -1.880 -0.036 -1.239) 2.252 3.031 ( -0.773 -0.266 -0.980) 1.276 3.305 ( 2.787 -0.702 0.520) 2.921 3.336 ( 0.909 -0.205 0.478) 1.047 3.379 ( 1.203 -0.518 1.257) 1.815 3.405 ( -1.058 3.161 -0.228) 3.341 3.475 ( -0.159 2.258 -0.562) 2.332 3.626 ( -0.298 -1.343 -0.400) 1.432 3.704 ( -0.836 1.263 -0.511) 1.598 3.755 ( -0.315 -0.699 2.751) 2.855 3.794 ( 1.310 0.485 -4.863) 5.060 3.847 ( 3.855 0.808 0.616) 3.986 3.878 ( 0.163 -0.428 -4.471) 4.495 3.922 ( -0.181 2.717 1.737) 3.230 3.958 ( 2.890 2.969 1.224) 4.320 4.076 ( 2.811 3.286 -4.290) 6.091 4.353 ( 0.652 -1.611 -1.899) 2.574 4.396 ( 0.296 1.488 -1.858) 2.399 4.479 ( -0.712 1.540 3.096) 3.531 4.522 ( 2.271 2.565 4.664) 5.787 4.676 ( -0.002 1.077 7.044) 7.126 4.729 ( -0.510 -0.802 -7.335) 7.396 4.769 ( -3.922 0.083 -1.171) 4.094 4.828 ( 0.736 -5.620 -1.183) 5.790 4.934 ( 0.482 2.893 -3.007) 4.201 5.474 ( -1.837 -2.815 3.735) 5.024 5.513 ( 1.662 -1.831 -4.905) 5.493 5.617 ( -1.800 1.259 4.931) 5.399 5.755 ( -1.822 -6.035 0.742) 6.347 6.064 ( -1.438 -0.175 1.265) 1.923 6.105 ( -1.713 -3.234 -1.488) 3.950 6.173 ( 0.151 4.427 1.143) 4.575 6.496 ( -0.335 -0.340 -0.223) 0.527 6.519 ( 0.248 0.265 0.188) 0.409======================= Grid point 55 (21/32) =======================q-point: (-0.33 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.934 ( -13.439 -4.224 2.745) 14.352 0.999 ( -13.735 -3.510 1.748) 14.284 1.178 ( -2.632 -3.274 -2.045) 4.672 1.254 ( 5.328 0.538 1.160) 5.479 1.411 ( 3.679 -4.652 5.250) 7.921 1.445 ( -2.243 -1.316 1.196) 2.863 1.557 ( -11.441 -2.280 2.914) 12.025 1.598 ( 2.183 1.205 0.413) 2.528 1.626 ( 5.608 1.786 -1.914) 6.189 1.654 ( -1.850 2.113 -0.333) 2.828 1.702 ( 2.215 0.700 -1.317) 2.671 1.741 ( 0.617 2.043 1.389) 2.546 1.757 ( -0.809 3.499 -1.396) 3.853 1.796 ( 0.645 1.258 -0.132) 1.420 1.866 ( -0.455 -2.534 -0.121) 2.577 1.904 ( -0.364 0.360 -1.977) 2.042 1.990 ( -0.051 2.331 -2.187) 3.197 2.033 ( 2.300 4.196 -2.733) 5.510 2.148 ( 3.652 0.912 -1.352) 4.000 2.200 ( 1.512 -3.759 -3.919) 5.637 2.253 ( 1.861 0.076 0.391) 1.904 2.330 ( 0.621 0.948 0.047) 1.135 2.363 ( 0.817 -0.604 0.820) 1.305 2.415 ( -2.956 -1.530 2.446) 4.131 2.444 ( 2.752 0.708 0.695) 2.926 2.471 ( -2.544 -2.851 -0.129) 3.823 2.515 ( -1.658 -0.796 1.361) 2.288 2.601 ( 1.177 1.482 -0.434) 1.941 2.708 ( 0.468 0.088 -1.620) 1.688 2.747 ( 4.761 -0.082 -2.215) 5.252 2.941 ( -2.808 -0.617 -0.055) 2.876 2.951 ( 0.934 -1.096 0.949) 1.725 2.995 ( 1.075 0.934 5.238) 5.428 3.032 ( -0.413 1.280 2.351) 2.708 3.320 ( 2.429 -0.983 -3.025) 4.002 3.358 ( 2.062 -0.595 0.252) 2.161 3.395 ( -0.043 2.384 -2.379) 3.369 3.443 ( 1.581 0.489 3.999) 4.328 3.475 ( -1.758 0.518 1.255) 2.221 3.547 ( -1.217 -0.964 -8.489) 8.630 3.650 ( -0.739 0.926 -5.696) 5.818 3.741 ( -0.808 -1.335 -1.872) 2.437 3.847 ( 3.602 1.292 1.031) 3.963 3.880 ( 2.042 3.005 2.208) 4.251 3.900 ( 4.089 1.302 -0.189) 4.295 4.014 ( 0.998 0.164 8.397) 8.458 4.053 ( 3.695 2.325 1.601) 4.651 4.112 ( 3.751 3.951 -1.921) 5.776 4.328 ( 1.360 -0.860 -3.615) 3.957 4.376 ( 0.038 1.294 -3.818) 4.032 4.511 ( -1.349 0.676 3.434) 3.751 4.595 ( -0.448 0.715 -0.385) 0.928 4.647 ( -2.260 -1.888 -2.478) 3.849 4.686 ( -0.794 -0.668 -0.684) 1.243 4.758 ( -1.488 0.749 4.684) 4.971 4.819 ( 3.847 -2.700 1.250) 4.863 4.949 ( 0.755 4.365 0.367) 4.445 5.414 ( -1.001 -1.057 -10.357) 10.459 5.482 ( -0.980 -2.130 4.331) 4.925 5.654 ( -2.733 -3.998 2.727) 5.558 5.711 ( -2.274 -0.068 5.969) 6.388 6.014 ( -3.286 -3.697 -0.667) 4.991 6.045 ( -3.540 -1.432 1.414) 4.072 6.211 ( 1.826 3.267 -3.695) 5.259 6.489 ( -0.512 -0.125 0.425) 0.677 6.523 ( 0.289 0.109 -0.279) 0.417======================= Grid point 56 (22/32) =======================q-point: (-0.17 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.786 ( -13.143 -1.756 7.930) 15.450 0.831 ( -13.577 -2.026 6.706) 15.278 1.125 ( -0.193 -1.950 0.232) 1.973 1.280 ( 5.156 -5.894 -6.142) 9.952 1.370 ( -16.542 -4.106 10.837) 20.197 1.419 ( -1.436 -0.030 5.222) 5.416 1.509 ( -0.831 2.133 2.295) 3.241 1.627 ( 2.227 1.245 -5.307) 5.888 1.644 ( -0.155 2.576 0.514) 2.632 1.684 ( 3.955 -1.005 0.944) 4.189 1.749 ( 0.779 -0.180 -1.756) 1.930 1.763 ( 1.447 -0.379 1.293) 1.977 1.792 ( 4.041 1.560 -1.271) 4.514 1.823 ( -0.343 1.104 -2.714) 2.950 1.856 ( 0.325 1.784 3.689) 4.111 1.897 ( 1.601 -0.250 -0.039) 1.621 1.956 ( -0.408 1.170 -2.594) 2.875 2.059 ( 1.833 2.544 -3.665) 4.823 2.148 ( 1.056 -3.356 -2.660) 4.410 2.195 ( 4.680 0.715 -1.985) 5.133 2.278 ( 1.802 -0.206 -1.224) 2.188 2.330 ( -0.655 0.944 -1.665) 2.023 2.383 ( -1.430 -1.045 0.661) 1.890 2.403 ( -2.267 -0.518 3.645) 4.324 2.437 ( 2.730 -0.029 -0.490) 2.774 2.489 ( 1.174 -0.279 -0.082) 1.209 2.508 ( -0.692 0.116 2.086) 2.201 2.610 ( 0.662 0.059 -0.768) 1.015 2.665 ( -0.644 -1.172 -3.547) 3.791 2.762 ( 0.828 2.800 -4.800) 5.618 2.897 ( -2.346 -0.903 0.314) 2.533 2.974 ( 2.329 -1.597 0.953) 2.981 3.084 ( -0.284 2.089 5.179) 5.592 3.110 ( 0.842 1.400 10.469) 10.596 3.295 ( 2.503 -0.576 -6.766) 7.237 3.364 ( -0.122 3.437 -6.802) 7.621 3.391 ( 0.809 -0.568 0.793) 1.268 3.404 ( 0.371 -1.063 -7.389) 7.475 3.477 ( -1.595 0.125 1.951) 2.523 3.529 ( 0.664 -0.849 4.693) 4.815 3.587 ( -1.725 0.362 -3.213) 3.665 3.683 ( -0.381 -1.325 -5.156) 5.337 3.866 ( 0.296 2.014 -1.345) 2.440 3.969 ( 4.556 -0.306 0.645) 4.611 4.021 ( 3.346 2.697 6.110) 7.470 4.065 ( -2.410 -0.552 1.552) 2.919 4.133 ( 4.849 2.143 -0.155) 5.304 4.176 ( 3.358 0.349 -0.453) 3.407 4.299 ( 0.167 1.248 -2.509) 2.807 4.334 ( -0.881 2.052 -4.442) 4.972 4.517 ( -2.434 0.437 0.597) 2.543 4.549 ( -2.974 -0.792 -0.470) 3.114 4.583 ( -1.044 -1.433 -0.538) 1.853 4.711 ( 4.122 -1.738 -0.452) 4.496 4.762 ( -2.912 1.429 1.481) 3.566 4.862 ( 2.286 0.910 -1.454) 2.858 5.102 ( 6.842 1.306 13.409) 15.110 5.267 ( -1.736 -0.868 -10.758) 10.932 5.485 ( -3.684 -0.507 1.222) 3.914 5.592 ( 0.931 -2.456 -0.734) 2.727 5.782 ( -3.899 1.854 8.903) 9.895 5.950 ( -1.765 -3.742 0.734) 4.202 5.997 ( -4.732 -1.542 2.871) 5.746 6.198 ( 2.942 0.906 -6.191) 6.914 6.489 ( -0.629 0.010 0.921) 1.115 6.522 ( 0.192 -0.080 -0.592) 0.628======================= Grid point 60 (23/32) =======================q-point: (-0.50 0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.128 ( 0.000 -4.108 2.698) 4.914 1.200 ( 0.000 -5.571 -1.304) 5.722 1.217 ( -0.000 -3.267 1.923) 3.791 1.299 ( -0.000 -0.098 2.135) 2.137 1.397 ( -0.000 -1.858 3.782) 4.214 1.413 ( 0.000 -3.390 -0.817) 3.488 1.432 ( 0.000 1.082 0.741) 1.311 1.471 ( 0.000 -0.636 -1.083) 1.256 1.666 ( 0.000 3.050 -1.171) 3.267 1.681 ( 0.000 4.386 1.682) 4.697 1.747 ( -0.000 1.656 -1.365) 2.146 1.758 ( 0.000 3.874 -4.153) 5.679 1.770 ( 0.000 3.192 1.152) 3.394 1.822 ( 0.000 1.376 -1.346) 1.924 1.873 ( 0.000 1.072 -5.716) 5.816 1.952 ( 0.000 0.206 -1.622) 1.635 1.953 ( 0.000 6.153 -0.184) 6.155 1.990 ( 0.000 3.116 -2.791) 4.183 2.143 ( 0.000 -3.774 4.827) 6.127 2.181 ( 0.000 -6.953 -2.737) 7.473 2.239 ( 0.000 -1.661 1.284) 2.099 2.308 ( 0.000 0.098 -1.651) 1.653 2.356 ( 0.000 -2.026 0.559) 2.102 2.416 ( 0.000 2.534 2.639) 3.659 2.448 ( 0.000 -1.488 -1.198) 1.910 2.482 ( 0.000 -0.563 -1.671) 1.764 2.542 ( 0.000 1.870 1.889) 2.658 2.602 ( 0.000 -2.192 2.883) 3.622 2.627 ( 0.000 -2.392 -0.476) 2.439 2.706 ( 0.000 -1.641 -1.915) 2.522 2.933 ( 0.000 -0.434 0.038) 0.436 2.966 ( 0.000 0.551 3.740) 3.780 3.012 ( 0.000 1.210 3.765) 3.955 3.039 ( 0.000 0.437 0.768) 0.884 3.262 ( 0.000 -0.433 -3.939) 3.963 3.327 ( 0.000 0.351 -0.640) 0.730 3.412 ( 0.000 -1.463 6.268) 6.436 3.418 ( 0.000 1.908 -2.026) 2.783 3.511 ( 0.000 2.650 2.631) 3.734 3.558 ( 0.000 -1.892 -8.105) 8.323 3.660 ( 0.000 0.438 -7.330) 7.343 3.752 ( 0.000 -1.324 -1.845) 2.271 3.801 ( -0.000 -0.208 -2.425) 2.433 3.808 ( 0.000 3.452 3.711) 5.069 3.859 ( 0.000 3.523 -0.460) 3.553 4.001 ( 0.000 0.219 10.144) 10.146 4.016 ( 0.000 3.118 3.562) 4.734 4.047 ( 0.000 4.307 -1.781) 4.661 4.303 ( 0.000 -0.858 -3.646) 3.745 4.370 ( 0.000 1.442 -4.632) 4.851 4.538 ( 0.000 -0.142 3.886) 3.889 4.562 ( 0.000 0.969 3.227) 3.369 4.658 ( 0.000 -0.951 -4.336) 4.439 4.753 ( 0.000 -3.629 -2.105) 4.195 4.778 ( 0.000 1.471 6.668) 6.828 4.811 ( 0.000 0.294 -1.406) 1.436 4.901 ( 0.000 2.930 -1.182) 3.159 5.403 ( 0.000 2.568 -10.320) 10.635 5.522 ( 0.000 -6.868 6.448) 9.420 5.713 ( 0.000 -5.538 -1.349) 5.700 5.715 ( -0.000 -0.170 8.821) 8.823 6.074 ( 0.000 -1.616 -2.222) 2.747 6.083 ( 0.000 -0.760 0.555) 0.940 6.195 ( 0.000 2.897 -2.738) 3.986 6.497 ( 0.000 -0.096 0.371) 0.383 6.518 ( 0.000 0.142 -0.319) 0.349======================= Grid point 62 (24/32) =======================q-point: (-0.33 0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.085 ( -1.448 -5.714 -1.024) 5.983 1.115 ( -2.093 -5.542 -2.286) 6.350 1.143 ( -4.158 -4.238 -0.411) 5.952 1.195 ( -9.372 -1.863 -1.979) 9.758 1.424 ( 0.799 -0.271 7.196) 7.245 1.463 ( 4.409 -2.131 0.331) 4.908 1.519 ( 7.394 0.033 0.634) 7.421 1.546 ( 1.753 3.523 4.007) 5.617 1.653 ( -0.055 0.864 -3.085) 3.204 1.694 ( -5.603 3.854 -1.351) 6.933 1.731 ( 1.072 1.762 -0.062) 2.063 1.758 ( 0.155 1.681 -0.370) 1.728 1.787 ( -1.242 2.074 -0.396) 2.450 1.803 ( -0.853 1.505 -2.385) 2.947 1.866 ( 1.776 0.331 1.453) 2.318 1.942 ( 1.880 -0.439 -4.002) 4.443 1.953 ( -4.277 1.668 0.510) 4.619 2.003 ( 0.838 2.445 -5.151) 5.763 2.093 ( 1.118 -3.529 -0.366) 3.719 2.133 ( -1.902 0.073 0.204) 1.914 2.269 ( -0.415 0.161 2.867) 2.901 2.297 ( 2.403 -0.279 -2.239) 3.296 2.353 ( 0.584 -2.136 2.043) 3.013 2.424 ( -1.007 0.324 -1.293) 1.670 2.454 ( -0.459 1.071 2.134) 2.432 2.487 ( 1.042 1.093 -0.684) 1.658 2.557 ( -2.417 -1.873 2.978) 4.268 2.596 ( -1.256 -2.211 -0.296) 2.560 2.646 ( 5.696 -0.800 -1.019) 5.841 2.680 ( 1.011 0.536 -1.194) 1.654 2.931 ( 0.678 -1.566 0.189) 1.717 2.982 ( -2.851 0.320 -0.258) 2.881 3.086 ( 0.534 1.681 9.025) 9.196 3.094 ( -0.217 1.814 6.811) 7.052 3.220 ( 2.551 -0.202 -6.082) 6.599 3.322 ( 1.508 1.960 -4.698) 5.309 3.389 ( -0.868 0.481 -3.262) 3.409 3.444 ( -1.238 -2.606 -5.595) 6.295 3.483 ( 0.695 -1.527 6.237) 6.458 3.551 ( -1.428 0.908 3.053) 3.491 3.601 ( 0.530 0.408 -3.690) 3.750 3.698 ( -0.687 -1.727 -5.242) 5.561 3.816 ( 3.675 1.122 0.506) 3.876 3.877 ( -0.442 4.391 0.370) 4.428 3.933 ( 3.293 5.729 5.425) 8.550 4.046 ( 1.463 4.635 -1.979) 5.248 4.098 ( 0.921 -1.153 3.784) 4.062 4.114 ( -0.598 -0.169 8.153) 8.177 4.272 ( 1.155 1.608 -3.336) 3.879 4.324 ( 0.919 1.359 -5.870) 6.095 4.553 ( -0.739 -1.706 1.898) 2.657 4.597 ( -0.407 -1.645 -0.037) 1.695 4.607 ( 0.980 -2.595 -0.750) 2.873 4.715 ( -3.234 -0.864 -2.255) 4.036 4.758 ( 0.418 0.993 0.577) 1.222 4.834 ( 0.429 2.967 -1.140) 3.207 5.002 ( 1.928 2.094 10.113) 10.506 5.304 ( -0.552 3.363 -11.984) 12.460 5.523 ( -0.854 -6.385 5.370) 8.387 5.643 ( -2.154 -2.849 -2.983) 4.653 5.816 ( 1.236 -2.178 9.391) 9.719 6.017 ( -3.636 0.050 -2.934) 4.673 6.080 ( -0.493 -0.950 1.181) 1.594 6.157 ( 0.294 -0.005 -5.952) 5.959 6.502 ( -0.281 0.166 0.792) 0.857 6.514 ( 0.269 -0.095 -0.713) 0.767======================= Grid point 63 (25/32) =======================q-point: (-0.17 -0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 57Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.017 ( 2.920 -7.095 -4.042) 8.672 1.017 ( -7.604 -1.018 4.042) 8.672 1.071 ( 4.287 -8.053 -4.666) 10.247 1.071 ( -9.117 -0.314 4.666) 10.247 1.499 ( 3.934 -0.631 -3.828) 5.525 1.499 ( -2.513 3.091 3.828) 5.525 1.572 ( 0.483 -1.172 -1.490) 1.957 1.572 ( -1.257 -0.168 1.490) 1.957 1.655 ( 3.069 0.011 -1.131) 3.271 1.655 ( -1.526 2.663 1.131) 3.271 1.768 ( 0.463 -0.568 -3.046) 3.133 1.768 ( -0.723 0.117 3.046) 3.133 1.788 ( 2.079 0.519 -2.310) 3.150 1.788 ( -0.590 2.060 2.310) 3.150 1.906 ( 1.313 -3.622 -1.847) 4.272 1.906 ( -3.793 -0.674 1.847) 4.272 1.933 ( 1.366 -0.194 -5.071) 5.255 1.933 ( -0.851 1.086 5.071) 5.255 2.133 ( 1.811 1.906 -1.713) 3.138 2.133 ( 0.745 2.522 1.713) 3.138 2.301 ( 2.333 0.127 -2.932) 3.749 2.301 ( -1.056 2.084 2.932) 3.749 2.393 ( -1.509 1.844 -2.570) 3.505 2.393 ( 2.351 -0.384 2.570) 3.505 2.470 ( -0.701 -1.413 -2.351) 2.831 2.470 ( -0.873 -1.313 2.351) 2.831 2.546 ( 0.546 -2.506 -2.999) 3.946 2.546 ( -2.443 -0.780 2.999) 3.946 2.703 ( 3.889 0.834 -2.076) 4.486 2.703 ( -1.222 3.785 2.076) 4.486 2.934 ( -1.630 -0.562 -0.570) 1.816 2.934 ( 0.328 -1.693 0.570) 1.816 3.175 ( 2.561 0.638 -6.246) 6.780 3.175 ( -0.728 2.536 6.246) 6.780 3.247 ( 0.771 1.219 -11.888) 11.976 3.247 ( 0.670 1.278 11.888) 11.976 3.384 ( -1.185 0.900 -1.886) 2.403 3.384 ( 1.372 -0.576 1.886) 2.403 3.527 ( -0.882 -1.144 -3.186) 3.498 3.527 ( -0.550 -1.336 3.186) 3.498 3.617 ( -0.215 -1.081 -5.079) 5.197 3.617 ( -0.829 -0.726 5.079) 5.197 3.895 ( 1.971 2.660 -1.943) 3.838 3.895 ( 1.318 3.037 1.943) 3.838 4.077 ( 1.375 1.771 -4.120) 4.691 4.077 ( 0.846 2.077 4.120) 4.691 4.123 ( 1.485 -0.683 -0.841) 1.838 4.123 ( -1.334 0.945 0.841) 1.838 4.306 ( 1.286 2.953 -3.002) 4.403 4.306 ( 1.915 2.590 3.002) 4.403 4.546 ( -1.993 -0.986 -0.701) 2.331 4.546 ( 0.142 -2.219 0.701) 2.331 4.632 ( -3.212 0.282 -1.523) 3.567 4.632 ( 1.851 -2.641 1.523) 3.567 4.823 ( -0.516 2.262 -3.359) 4.083 4.823 ( 2.217 0.685 3.359) 4.083 5.171 ( -2.469 2.335 -12.035) 12.506 5.171 ( 3.257 -0.971 12.035) 12.506 5.544 ( -2.801 -0.581 -4.781) 5.572 5.544 ( 0.898 -2.717 4.781) 5.572 5.912 ( -2.779 -0.202 -7.028) 7.560 5.912 ( 1.215 -2.508 7.028) 7.560 6.091 ( 1.753 -2.455 -5.654) 6.409 6.091 ( -3.002 0.291 5.654) 6.409 6.508 ( 0.380 -0.321 -0.915) 1.042 6.508 ( -0.468 0.169 0.915) 1.042======================= Grid point 69 (26/32) =======================q-point: (-0.33 -0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.935 ( 0.000 -11.243 -7.813) 13.691 0.970 ( 0.000 -10.667 -6.820) 12.661 1.200 ( 0.000 -2.320 -5.703) 6.157 1.267 ( -0.000 1.972 4.618) 5.021 1.434 ( 0.000 -2.870 3.788) 4.752 1.447 ( -0.000 0.021 0.275) 0.276 1.530 ( -0.000 1.488 7.535) 7.681 1.622 ( -0.000 2.490 -0.987) 2.678 1.635 ( 0.000 -11.122 -9.490) 14.620 1.656 ( -0.000 4.582 4.261) 6.257 1.732 ( -0.000 1.754 -1.707) 2.447 1.761 ( -0.000 3.086 -4.490) 5.449 1.775 ( -0.000 2.505 -0.389) 2.535 1.821 ( -0.000 2.514 -1.740) 3.057 1.839 ( -0.000 0.440 1.043) 1.132 1.901 ( -0.000 0.778 -1.529) 1.715 1.942 ( 0.000 -1.769 -0.114) 1.773 2.006 ( -0.000 3.630 -0.065) 3.630 2.122 ( -0.000 3.465 2.928) 4.537 2.184 ( -0.000 0.915 0.501) 1.043 2.265 ( -0.000 0.944 -0.131) 0.953 2.297 ( -0.000 -0.373 3.133) 3.155 2.375 ( 0.000 -2.635 4.110) 4.882 2.434 ( -0.000 2.274 -0.692) 2.377 2.469 ( 0.000 -2.353 -2.441) 3.391 2.477 ( -0.000 2.394 -0.008) 2.394 2.527 ( 0.000 -3.305 -1.471) 3.618 2.599 ( -0.000 1.583 -0.913) 1.828 2.662 ( -0.000 0.023 2.663) 2.663 2.662 ( 0.000 -0.831 5.206) 5.272 2.914 ( 0.000 -1.754 -0.181) 1.763 3.001 ( -0.000 0.706 -1.150) 1.349 3.116 ( 0.000 0.490 -4.619) 4.645 3.202 ( -0.000 1.901 7.645) 7.878 3.209 ( -0.000 2.265 -1.746) 2.860 3.242 ( -0.000 1.969 0.255) 1.985 3.369 ( 0.000 -1.898 1.414) 2.367 3.412 ( 0.000 -0.471 -1.457) 1.531 3.507 ( 0.000 -1.959 -0.853) 2.137 3.552 ( -0.000 0.065 1.115) 1.117 3.619 ( 0.000 -1.187 -7.348) 7.443 3.632 ( -0.000 -0.734 6.083) 6.127 3.816 ( -0.000 1.892 2.058) 2.795 3.957 ( -0.000 5.703 1.269) 5.842 3.984 ( -0.000 6.016 1.784) 6.275 4.052 ( -0.000 4.550 -0.381) 4.566 4.111 ( 0.000 -2.064 1.122) 2.349 4.194 ( 0.000 -0.470 1.718) 1.781 4.260 ( -0.000 2.704 -0.213) 2.713 4.272 ( -0.000 1.065 -0.107) 1.070 4.546 ( 0.000 -3.883 -0.385) 3.902 4.556 ( 0.000 -3.508 0.107) 3.510 4.605 ( 0.000 -0.695 -0.115) 0.705 4.708 ( -0.000 0.025 0.817) 0.818 4.780 ( 0.000 -0.127 -2.092) 2.096 4.827 ( -0.000 4.481 -0.739) 4.541 5.135 ( -0.000 0.324 12.985) 12.989 5.212 ( -0.000 6.956 -13.249) 14.964 5.513 ( 0.000 -7.562 2.392) 7.931 5.623 ( 0.000 -0.476 -1.473) 1.548 5.830 ( 0.000 -4.203 0.447) 4.227 6.041 ( 0.000 -0.818 -4.919) 4.987 6.043 ( 0.000 -2.902 -1.851) 3.442 6.121 ( -0.000 1.849 2.554) 3.154 6.501 ( 0.000 -0.367 -0.963) 1.031 6.514 ( -0.000 0.218 0.752) 0.783======================= Grid point 92 (27/32) =======================q-point: ( 0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.102 ( -0.000 0.000 12.804) 12.804 1.102 ( -0.000 0.000 12.804) 12.804 1.401 ( -0.000 0.000 0.369) 0.369 1.401 ( 0.000 -0.000 0.369) 0.369 1.403 ( -0.000 0.000 0.148) 0.148 1.431 ( -0.000 0.000 0.290) 0.290 1.512 ( 0.000 0.000 -0.274) 0.274 1.512 ( 0.000 -0.000 -0.274) 0.274 1.568 ( 0.000 -0.000 -4.313) 4.313 1.568 ( 0.000 -0.000 -4.313) 4.313 1.640 ( 0.000 -0.000 -5.039) 5.039 1.729 ( -0.000 0.000 5.574) 5.574 1.779 ( 0.000 -0.000 -4.082) 4.082 1.779 ( 0.000 -0.000 -4.082) 4.082 1.860 ( -0.000 0.000 1.426) 1.426 1.933 ( 0.000 -0.000 -6.041) 6.041 1.933 ( 0.000 -0.000 -6.041) 6.041 1.969 ( -0.000 0.000 0.098) 0.098 2.230 ( -0.000 0.000 4.179) 4.179 2.230 ( -0.000 0.000 4.179) 4.179 2.323 ( 0.000 -0.000 -3.082) 3.082 2.323 ( 0.000 -0.000 -3.082) 3.082 2.357 ( 0.000 -0.000 -1.141) 1.141 2.421 ( -0.000 0.000 3.296) 3.296 2.421 ( 0.000 0.000 3.296) 3.296 2.448 ( 0.000 -0.000 -0.003) 0.003 2.616 ( -0.000 0.000 -0.003) 0.003 2.616 ( 0.000 -0.000 -0.003) 0.003 2.631 ( -0.000 0.000 1.368) 1.368 2.708 ( -0.000 0.000 1.524) 1.524 2.915 ( -0.000 0.000 2.632) 2.632 2.979 ( 0.000 -0.000 -3.479) 3.479 2.979 ( 0.000 -0.000 -3.479) 3.479 3.063 ( 0.000 -0.000 -0.635) 0.635 3.295 ( 0.000 -0.000 -0.713) 0.713 3.295 ( 0.000 -0.000 -0.713) 0.713 3.380 ( -0.000 0.000 2.737) 2.737 3.408 ( 0.000 0.000 0.529) 0.529 3.408 ( 0.000 0.000 0.529) 0.529 3.670 ( 0.000 0.000 -0.708) 0.708 3.670 ( 0.000 -0.000 -0.708) 0.708 3.764 ( -0.000 0.000 3.331) 3.331 3.782 ( 0.000 -0.000 -2.547) 2.547 3.782 ( 0.000 -0.000 -2.547) 2.547 3.895 ( -0.000 0.000 2.149) 2.149 3.895 ( -0.000 0.000 2.149) 2.149 3.955 ( 0.000 -0.000 -6.490) 6.490 3.955 ( 0.000 -0.000 -6.490) 6.490 4.369 ( 0.000 -0.000 -2.332) 2.332 4.369 ( 0.000 -0.000 -2.332) 2.332 4.471 ( -0.000 0.000 5.730) 5.730 4.471 ( -0.000 0.000 5.730) 5.730 4.663 ( -0.000 0.000 7.606) 7.606 4.740 ( 0.000 -0.000 -7.015) 7.015 4.774 ( 0.000 -0.000 -1.007) 1.007 4.908 ( 0.000 -0.000 -3.508) 3.508 4.908 ( 0.000 -0.000 -3.508) 3.508 5.478 ( 0.000 -0.000 -10.350) 10.350 5.591 ( -0.000 0.000 7.406) 7.406 5.591 ( -0.000 0.000 7.406) 7.406 5.957 ( -0.000 0.000 1.382) 1.382 5.957 ( 0.000 -0.000 1.382) 1.382 6.076 ( -0.000 0.000 2.091) 2.091 6.213 ( 0.000 -0.000 -3.256) 3.256 6.504 ( 0.000 -0.000 -0.426) 0.426 6.513 ( -0.000 0.000 0.254) 0.254======================= Grid point 93 (28/32) =======================q-point: (-0.50 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.206 ( -0.972 -0.561 7.454) 7.537 1.226 ( -4.056 -2.342 5.594) 7.296 1.232 ( -10.146 -5.858 2.355) 11.950 1.338 ( -6.454 -3.726 -0.753) 7.490 1.409 ( -1.002 -0.578 3.238) 3.438 1.495 ( 4.525 2.612 0.316) 5.234 1.503 ( 2.785 1.608 -2.845) 4.294 1.554 ( 3.733 2.155 1.933) 4.724 1.558 ( 2.251 1.300 -1.823) 3.175 1.590 ( 0.474 0.273 -1.357) 1.463 1.607 ( 3.320 1.917 -3.290) 5.052 1.693 ( -2.209 -1.275 -2.977) 3.920 1.747 ( -0.070 -0.041 -2.259) 2.261 1.820 ( 4.571 2.639 -0.967) 5.367 1.877 ( 0.459 0.265 -1.832) 1.907 1.879 ( 0.821 0.474 -5.730) 5.808 1.910 ( 3.204 1.850 -1.375) 3.947 1.970 ( 0.466 0.269 -0.765) 0.935 2.177 ( -6.605 -3.813 2.640) 8.071 2.270 ( -1.977 -1.141 -2.130) 3.122 2.276 ( -1.953 -1.127 0.172) 2.261 2.302 ( 1.125 0.649 1.053) 1.672 2.372 ( 1.891 1.092 0.314) 2.206 2.397 ( -2.165 -1.250 2.108) 3.270 2.454 ( 1.408 0.813 -1.350) 2.113 2.512 ( 2.430 1.403 2.176) 3.551 2.559 ( -2.514 -1.451 -2.173) 3.626 2.623 ( -3.005 -1.735 2.590) 4.330 2.649 ( 1.936 1.118 -0.761) 2.361 2.726 ( 0.919 0.531 -0.349) 1.117 2.949 ( 0.326 0.188 2.396) 2.425 2.975 ( 0.584 0.337 3.501) 3.566 2.977 ( -0.127 -0.073 1.548) 1.555 3.032 ( -1.720 -0.993 -0.829) 2.153 3.288 ( 2.331 1.346 -4.023) 4.840 3.301 ( 2.277 1.314 -3.641) 4.491 3.391 ( -1.543 -0.891 1.261) 2.183 3.439 ( -0.220 -0.127 8.045) 8.049 3.450 ( 1.493 0.862 1.462) 2.260 3.600 ( -1.611 -0.930 -6.928) 7.173 3.640 ( 0.300 0.173 -6.149) 6.159 3.753 ( 1.570 0.906 0.001) 1.813 3.777 ( -0.543 -0.314 -0.634) 0.892 3.791 ( 3.408 1.968 -2.758) 4.806 3.843 ( -0.239 -0.138 -4.070) 4.079 3.951 ( 4.605 2.659 -6.538) 8.427 3.987 ( 0.725 0.418 9.993) 10.028 3.995 ( 1.248 0.720 8.896) 9.012 4.329 ( 0.403 0.233 -4.976) 4.997 4.339 ( 0.729 0.421 -4.079) 4.165 4.527 ( -0.925 -0.534 6.049) 6.143 4.565 ( 1.538 0.888 6.581) 6.816 4.668 ( -0.110 -0.064 -3.562) 3.564 4.751 ( -1.124 -0.649 -2.743) 3.035 4.770 ( -0.674 -0.389 8.802) 8.837 4.835 ( -1.065 -0.615 -5.911) 6.037 4.872 ( 1.244 0.718 -2.459) 2.848 5.370 ( 1.770 1.022 -11.940) 12.113 5.616 ( -4.541 -2.621 6.739) 8.538 5.706 ( 0.404 0.233 9.972) 9.983 5.840 ( -6.028 -3.480 -1.280) 7.078 6.054 ( 3.551 2.050 -2.538) 4.822 6.097 ( 0.922 0.532 1.172) 1.583 6.155 ( -2.830 -1.634 -1.943) 3.801 6.499 ( -0.257 -0.148 -0.000) 0.296 6.515 ( 0.249 0.144 -0.190) 0.344======================= Grid point 94 (29/32) =======================q-point: (-0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.060 ( -11.145 -6.435 4.143) 13.520 1.102 ( -10.554 -6.093 2.716) 12.486 1.224 ( -4.720 -2.725 0.658) 5.490 1.269 ( 0.788 0.455 1.098) 1.426 1.465 ( -0.802 -0.463 -1.360) 1.645 1.525 ( -3.010 -1.738 -1.696) 3.868 1.543 ( 3.215 1.856 4.112) 5.540 1.574 ( 2.858 1.650 -0.427) 3.328 1.609 ( 3.132 1.809 -0.233) 3.625 1.642 ( 3.432 1.981 -5.784) 7.011 1.653 ( 1.560 0.901 3.370) 3.822 1.667 ( 4.788 2.764 1.228) 5.663 1.741 ( 0.759 0.438 0.225) 0.905 1.812 ( -3.851 -2.223 0.138) 4.449 1.859 ( 1.869 1.079 -2.669) 3.432 1.890 ( 0.490 0.283 1.319) 1.435 1.950 ( 3.613 2.086 -2.346) 4.786 1.967 ( -0.251 -0.145 -0.792) 0.843 2.111 ( -0.695 -0.401 -1.052) 1.323 2.212 ( -1.977 -1.141 -1.503) 2.733 2.251 ( -0.104 -0.060 -0.086) 0.148 2.320 ( 0.233 0.134 -0.539) 0.603 2.386 ( -0.441 -0.255 2.169) 2.228 2.428 ( 2.638 1.523 0.156) 3.050 2.465 ( -0.022 -0.012 0.983) 0.984 2.482 ( -2.362 -1.364 -3.680) 4.580 2.557 ( -0.138 -0.080 1.980) 1.986 2.584 ( -3.100 -1.790 1.658) 3.945 2.671 ( 2.319 1.339 -2.662) 3.776 2.718 ( 0.191 0.110 -3.307) 3.314 2.954 ( -2.504 -1.446 -0.352) 2.913 2.979 ( 0.234 0.135 1.657) 1.679 3.050 ( 0.630 0.364 4.709) 4.765 3.067 ( 1.421 0.821 9.634) 9.773 3.262 ( 2.390 1.380 -8.534) 8.969 3.286 ( 2.445 1.412 -6.882) 7.438 3.385 ( -1.006 -0.581 1.984) 2.299 3.477 ( -2.611 -1.508 -6.923) 7.551 3.486 ( -0.083 -0.048 2.906) 2.907 3.536 ( -0.343 -0.198 9.559) 9.567 3.587 ( 0.430 0.248 -4.152) 4.181 3.719 ( -1.308 -0.755 -5.434) 5.640 3.809 ( 2.114 1.221 -2.835) 3.741 3.858 ( 5.475 3.161 4.978) 8.047 3.871 ( 5.065 2.924 -0.712) 5.891 3.974 ( 5.812 3.356 -5.722) 8.820 4.098 ( -0.113 -0.065 7.402) 7.403 4.119 ( 1.341 0.774 8.542) 8.682 4.276 ( 0.777 0.449 -6.093) 6.158 4.307 ( 1.366 0.788 -5.562) 5.781 4.567 ( -1.691 -0.976 4.993) 5.361 4.603 ( -2.091 -1.207 0.613) 2.490 4.657 ( -3.900 -2.251 -3.361) 5.619 4.688 ( 1.939 1.120 2.944) 3.699 4.777 ( -0.883 -0.510 -1.241) 1.606 4.792 ( 2.446 1.412 -4.409) 5.236 4.979 ( 3.386 1.955 11.911) 12.536 5.265 ( 1.769 1.022 -13.459) 13.613 5.589 ( -5.156 -2.977 5.276) 7.956 5.710 ( -5.616 -3.242 -3.508) 7.373 5.817 ( -1.400 -0.808 10.349) 10.475 6.042 ( 0.076 0.044 -3.222) 3.224 6.085 ( -3.461 -1.998 0.185) 4.000 6.122 ( 1.753 1.012 -2.124) 2.934 6.497 ( -0.278 -0.160 0.589) 0.670 6.517 ( 0.316 0.183 -0.515) 0.631======================= Grid point 99 (30/32) =======================q-point: (-0.50 0.50 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.250 ( 0.000 -6.297 3.888) 7.401 1.299 ( 0.000 -7.198 0.033) 7.199 1.311 ( -0.000 -6.079 1.076) 6.174 1.318 ( 0.000 -2.923 -1.031) 3.099 1.434 ( 0.000 0.316 1.631) 1.661 1.460 ( 0.000 1.851 3.139) 3.644 1.481 ( -0.000 -1.362 3.342) 3.609 1.489 ( 0.000 -2.752 1.553) 3.160 1.572 ( 0.000 6.082 -2.803) 6.697 1.594 ( 0.000 7.235 -0.468) 7.250 1.617 ( 0.000 4.546 -2.939) 5.413 1.680 ( 0.000 1.561 -4.916) 5.158 1.763 ( -0.000 1.861 1.983) 2.719 1.769 ( 0.000 1.292 -1.982) 2.366 1.801 ( 0.000 1.996 -4.140) 4.596 1.868 ( 0.000 5.524 -3.866) 6.743 1.916 ( 0.000 0.780 2.240) 2.373 1.953 ( 0.000 -0.600 -1.395) 1.518 2.228 ( 0.000 -4.500 -0.394) 4.517 2.246 ( 0.000 -3.621 -0.234) 3.629 2.272 ( 0.000 -1.938 0.207) 1.949 2.301 ( 0.000 0.380 0.190) 0.425 2.391 ( 0.000 3.758 1.658) 4.108 2.411 ( 0.000 -0.496 -0.779) 0.923 2.441 ( 0.000 -1.604 2.012) 2.573 2.507 ( 0.000 -5.304 -3.343) 6.270 2.539 ( 0.000 2.125 3.187) 3.831 2.624 ( 0.000 1.396 -2.754) 3.087 2.665 ( 0.000 -1.425 2.715) 3.066 2.706 ( 0.000 -1.492 -1.908) 2.422 2.964 ( 0.000 -1.873 2.235) 2.916 3.008 ( 0.000 -1.193 1.502) 1.918 3.043 ( 0.000 1.891 6.398) 6.671 3.052 ( 0.000 1.690 5.455) 5.711 3.203 ( 0.000 -0.078 -7.320) 7.321 3.246 ( 0.000 3.082 -7.606) 8.207 3.419 ( 0.000 -1.683 2.679) 3.163 3.481 ( 0.000 1.913 3.647) 4.118 3.519 ( 0.000 -2.911 -6.257) 6.901 3.543 ( 0.000 -0.431 8.714) 8.725 3.580 ( 0.000 1.143 -4.459) 4.603 3.736 ( 0.000 -1.038 -4.719) 4.832 3.773 ( 0.000 1.615 -1.531) 2.226 3.774 ( 0.000 3.637 2.742) 4.555 3.794 ( 0.000 1.285 -2.348) 2.676 3.888 ( 0.000 5.984 -6.072) 8.525 4.092 ( 0.000 0.320 9.084) 9.090 4.104 ( 0.000 1.073 9.876) 9.935 4.261 ( 0.000 -0.452 -5.919) 5.936 4.285 ( 0.000 1.352 -6.463) 6.603 4.604 ( 0.000 -1.308 6.147) 6.285 4.620 ( 0.000 -1.217 5.458) 5.592 4.647 ( 0.000 -0.586 0.050) 0.588 4.731 ( 0.000 1.643 -2.475) 2.970 4.768 ( 0.000 -0.599 -5.783) 5.814 4.784 ( 0.000 -0.663 -5.615) 5.654 4.931 ( 0.000 2.173 12.363) 12.553 5.229 ( 0.000 2.043 -13.325) 13.481 5.695 ( 0.000 -5.719 6.772) 8.864 5.801 ( 0.000 -8.133 -3.371) 8.804 5.816 ( 0.000 1.548 9.787) 9.909 6.009 ( 0.000 4.103 -6.232) 7.462 6.107 ( 0.000 -0.902 1.204) 1.505 6.146 ( 0.000 -0.262 -1.858) 1.876 6.501 ( 0.000 0.024 0.335) 0.336 6.511 ( 0.000 0.135 -0.473) 0.492======================= Grid point 101 (31/32) =======================q-point: (-0.33 -0.50 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 57Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.196 ( -1.493 -8.307 -2.235) 8.731 1.196 ( -6.447 -5.447 2.235) 8.731 1.227 ( -0.456 -7.148 -0.431) 7.175 1.227 ( -5.963 -3.969 0.431) 7.175 1.486 ( 2.689 -0.784 -2.151) 3.531 1.486 ( -2.023 1.937 2.151) 3.531 1.533 ( 1.666 -0.330 -1.903) 2.551 1.533 ( -1.119 1.278 1.903) 2.551 1.603 ( 2.139 3.134 -0.087) 3.795 1.603 ( 1.644 3.419 0.087) 3.795 1.671 ( 1.850 5.563 -1.443) 6.038 1.671 ( 3.893 4.384 1.443) 6.038 1.768 ( 2.582 -0.257 -2.511) 3.611 1.768 ( -1.513 2.108 2.511) 3.611 1.877 ( -0.331 4.865 -2.243) 5.367 1.877 ( 4.379 2.146 2.243) 5.367 1.941 ( 1.480 0.011 -1.097) 1.842 1.941 ( -0.730 1.287 1.097) 1.842 2.166 ( 0.491 -6.740 -2.051) 7.062 2.166 ( -6.083 -2.944 2.051) 7.062 2.287 ( 1.777 -1.430 -1.654) 2.818 2.287 ( -2.127 0.824 1.654) 2.818 2.417 ( -1.114 -1.724 -2.464) 3.207 2.417 ( -0.936 -1.827 2.464) 3.207 2.448 ( 1.239 1.323 -1.927) 2.645 2.448 ( 0.526 1.734 1.927) 2.645 2.603 ( 0.819 0.228 -3.234) 3.343 2.603 ( -0.212 0.823 3.234) 3.343 2.665 ( 1.003 -2.495 -2.463) 3.646 2.665 ( -2.662 -0.379 2.463) 3.646 2.974 ( -2.641 -0.356 -1.284) 2.958 2.974 ( 1.012 -2.466 1.284) 2.958 3.132 ( 2.251 0.279 -5.570) 6.014 3.132 ( -0.884 2.089 5.570) 6.014 3.181 ( 1.355 2.580 -8.447) 8.936 3.181 ( 1.556 2.464 8.447) 8.936 3.428 ( -1.256 -2.314 -3.980) 4.772 3.428 ( -1.376 -2.245 3.980) 4.772 3.535 ( 1.175 0.298 -3.787) 3.976 3.535 ( -0.329 1.166 3.787) 3.976 3.645 ( -0.484 -1.066 -8.492) 8.573 3.645 ( -0.682 -0.952 8.492) 8.573 3.803 ( 1.715 2.644 -0.511) 3.193 3.803 ( 1.433 2.807 0.511) 3.193 3.894 ( 2.967 6.532 -5.375) 8.965 3.894 ( 4.174 5.836 5.375) 8.965 4.173 ( -0.672 -1.034 -3.328) 3.550 4.173 ( -0.560 -1.099 3.328) 3.550 4.232 ( 1.351 2.098 -4.375) 5.037 4.232 ( 1.142 2.219 4.375) 5.037 4.615 ( -1.491 -2.597 -2.477) 3.886 4.615 ( -1.504 -2.590 2.477) 3.886 4.676 ( -2.849 -0.123 -4.155) 5.040 4.676 ( 1.318 -2.529 4.155) 5.040 4.759 ( 0.466 2.712 -2.563) 3.760 4.759 ( 2.115 1.759 2.563) 3.760 5.107 ( 1.172 2.649 -13.815) 14.116 5.107 ( 1.708 2.340 13.815) 14.116 5.679 ( -2.670 -6.463 -4.792) 8.477 5.679 ( -4.262 -5.543 4.792) 8.477 5.942 ( 0.160 0.515 -9.227) 9.243 5.942 ( 0.366 0.396 9.227) 9.243 6.114 ( -1.150 -0.252 -1.620) 2.002 6.114 ( 0.357 -1.121 1.620) 2.002 6.507 ( 0.241 -0.004 -0.648) 0.692 6.507 ( -0.124 0.206 0.648) 0.692======================= Grid point 147 (32/32) =======================q-point: (-0.50 -0.50 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 16Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.369 ( 0.000 -0.029 -3.909) 3.909 1.369 ( 0.000 0.029 -3.909) 3.909 1.369 ( -0.000 -0.029 3.909) 3.909 1.369 ( -0.000 0.029 3.909) 3.909 1.455 ( 0.000 0.000 -0.573) 0.573 1.455 ( -0.000 0.000 0.573) 0.573 1.487 ( 0.000 -0.441 -5.606) 5.623 1.487 ( 0.000 0.441 -5.606) 5.623 1.487 ( -0.000 -0.441 5.606) 5.623 1.487 ( -0.000 0.441 5.606) 5.623 1.623 ( 0.000 0.000 -5.828) 5.828 1.623 ( -0.000 0.000 5.828) 5.828 1.761 ( 0.000 -1.547 -3.175) 3.532 1.761 ( -0.000 1.547 -3.175) 3.532 1.761 ( 0.000 -1.547 3.175) 3.532 1.761 ( -0.000 1.547 3.175) 3.532 1.938 ( 0.000 0.000 -2.082) 2.082 1.938 ( -0.000 0.000 2.082) 2.082 2.286 ( 0.000 -1.768 -0.405) 1.813 2.286 ( 0.000 -1.768 0.405) 1.813 2.286 ( -0.000 1.768 -0.405) 1.813 2.286 ( -0.000 1.768 0.405) 1.813 2.368 ( 0.000 0.000 -2.443) 2.443 2.368 ( -0.000 0.000 2.443) 2.443 2.538 ( 0.000 -3.364 -4.233) 5.407 2.538 ( -0.000 3.364 -4.233) 5.407 2.538 ( 0.000 -3.364 4.233) 5.407 2.538 ( -0.000 3.364 4.233) 5.407 2.700 ( 0.000 0.000 -1.693) 1.693 2.700 ( -0.000 0.000 1.693) 1.693 3.011 ( 0.000 0.000 -2.329) 2.329 3.011 ( -0.000 0.000 2.329) 2.329 3.116 ( 0.000 -0.786 -8.867) 8.902 3.116 ( 0.000 0.786 -8.867) 8.902 3.116 ( -0.000 -0.786 8.867) 8.902 3.116 ( -0.000 0.786 8.867) 8.902 3.496 ( 0.000 -1.824 -4.945) 5.271 3.496 ( -0.000 1.824 -4.945) 5.271 3.496 ( 0.000 -1.824 4.945) 5.271 3.496 ( -0.000 1.824 4.945) 5.271 3.663 ( 0.000 0.000 -9.575) 9.575 3.663 ( -0.000 0.000 9.575) 9.575 3.769 ( 0.000 -1.383 -3.300) 3.578 3.769 ( -0.000 1.383 -3.300) 3.578 3.769 ( 0.000 -1.383 3.300) 3.578 3.769 ( -0.000 1.383 3.300) 3.578 4.190 ( 0.000 -0.466 -8.052) 8.066 4.190 ( 0.000 0.466 -8.052) 8.066 4.190 ( -0.000 -0.466 8.052) 8.066 4.190 ( -0.000 0.466 8.052) 8.066 4.674 ( 0.000 -0.000 -3.221) 3.221 4.674 ( -0.000 -0.000 3.221) 3.221 4.704 ( 0.000 -0.998 -7.444) 7.511 4.704 ( 0.000 0.998 -7.444) 7.511 4.704 ( 0.000 -0.998 7.444) 7.511 4.704 ( -0.000 0.998 7.444) 7.511 5.062 ( 0.000 0.000 -13.828) 13.828 5.062 ( -0.000 0.000 13.828) 13.828 5.856 ( 0.000 -4.936 -6.816) 8.415 5.856 ( -0.000 4.936 -6.816) 8.415 5.856 ( 0.000 -4.936 6.816) 8.415 5.856 ( -0.000 4.936 6.816) 8.415 6.131 ( 0.000 0.000 -1.725) 1.725 6.131 ( -0.000 0.000 1.725) 1.725 6.505 ( 0.000 0.000 -0.408) 0.408 6.505 ( -0.000 0.000 0.408) 0.408=================== 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 3/14256 10.0 107.635 107.635 115.248 0.000 -0.000 -0.000 3/14256 20.0 13.999 13.999 16.014 0.000 -0.000 -0.000 3/14256 30.0 5.324 5.324 6.304 0.000 -0.000 -0.000 3/14256 40.0 2.991 2.991 3.610 0.000 -0.000 -0.000 3/14256 50.0 2.026 2.026 2.490 0.000 -0.000 -0.000 3/14256 60.0 1.522 1.522 1.906 0.000 -0.000 -0.000 3/14256 70.0 1.219 1.219 1.552 0.000 -0.000 -0.000 3/14256 80.0 1.019 1.019 1.316 0.000 -0.000 -0.000 3/14256 90.0 0.876 0.876 1.145 0.000 -0.000 -0.000 3/14256 100.0 0.770 0.770 1.017 0.000 -0.000 -0.000 3/14256 110.0 0.688 0.688 0.915 0.000 -0.000 -0.000 3/14256 120.0 0.622 0.622 0.833 0.000 -0.000 -0.000 3/14256 130.0 0.568 0.568 0.765 0.000 -0.000 -0.000 3/14256 140.0 0.523 0.523 0.708 0.000 -0.000 -0.000 3/14256 150.0 0.484 0.484 0.659 0.000 -0.000 -0.000 3/14256 160.0 0.452 0.452 0.616 0.000 -0.000 -0.000 3/14256 170.0 0.423 0.423 0.579 0.000 -0.000 -0.000 3/14256 180.0 0.398 0.398 0.546 0.000 -0.000 -0.000 3/14256 190.0 0.376 0.376 0.517 0.000 -0.000 -0.000 3/14256 200.0 0.356 0.356 0.490 0.000 -0.000 -0.000 3/14256 210.0 0.338 0.338 0.467 0.000 -0.000 -0.000 3/14256 220.0 0.322 0.322 0.445 0.000 -0.000 -0.000 3/14256 230.0 0.308 0.308 0.426 0.000 -0.000 -0.000 3/14256 240.0 0.294 0.294 0.408 0.000 -0.000 -0.000 3/14256 250.0 0.282 0.282 0.391 0.000 -0.000 -0.000 3/14256 260.0 0.271 0.271 0.376 0.000 -0.000 -0.000 3/14256 270.0 0.261 0.261 0.362 0.000 -0.000 -0.000 3/14256 280.0 0.251 0.251 0.349 0.000 -0.000 -0.000 3/14256 290.0 0.242 0.242 0.337 0.000 -0.000 -0.000 3/14256 300.0 0.234 0.234 0.326 0.000 -0.000 -0.000 3/14256 310.0 0.226 0.226 0.315 0.000 -0.000 -0.000 3/14256 320.0 0.219 0.219 0.305 0.000 -0.000 -0.000 3/14256 330.0 0.212 0.212 0.296 0.000 -0.000 -0.000 3/14256 340.0 0.206 0.206 0.287 0.000 -0.000 -0.000 3/14256 350.0 0.200 0.200 0.279 0.000 -0.000 -0.000 3/14256 360.0 0.194 0.194 0.271 0.000 -0.000 -0.000 3/14256 370.0 0.189 0.189 0.264 0.000 -0.000 -0.000 3/14256 380.0 0.184 0.184 0.257 0.000 -0.000 -0.000 3/14256 390.0 0.179 0.179 0.250 0.000 -0.000 -0.000 3/14256 400.0 0.175 0.175 0.244 0.000 -0.000 -0.000 3/14256 410.0 0.170 0.170 0.238 0.000 -0.000 -0.000 3/14256 420.0 0.166 0.166 0.232 0.000 -0.000 -0.000 3/14256 430.0 0.162 0.162 0.227 0.000 -0.000 -0.000 3/14256 440.0 0.159 0.159 0.222 0.000 -0.000 -0.000 3/14256 450.0 0.155 0.155 0.217 0.000 -0.000 -0.000 3/14256 460.0 0.152 0.152 0.212 0.000 -0.000 -0.000 3/14256 470.0 0.148 0.148 0.208 0.000 -0.000 -0.000 3/14256 480.0 0.145 0.145 0.203 0.000 -0.000 -0.000 3/14256 490.0 0.142 0.142 0.199 0.000 -0.000 -0.000 3/14256 500.0 0.139 0.139 0.195 0.000 -0.000 -0.000 3/14256 510.0 0.137 0.137 0.191 0.000 -0.000 -0.000 3/14256 520.0 0.134 0.134 0.188 0.000 -0.000 -0.000 3/14256 530.0 0.131 0.131 0.184 0.000 -0.000 -0.000 3/14256 540.0 0.129 0.129 0.181 0.000 -0.000 -0.000 3/14256 550.0 0.127 0.127 0.177 0.000 -0.000 -0.000 3/14256 560.0 0.124 0.124 0.174 0.000 -0.000 -0.000 3/14256 570.0 0.122 0.122 0.171 0.000 -0.000 -0.000 3/14256 580.0 0.120 0.120 0.168 0.000 -0.000 -0.000 3/14256 590.0 0.118 0.118 0.165 0.000 -0.000 -0.000 3/14256 600.0 0.116 0.116 0.163 0.000 -0.000 -0.000 3/14256 610.0 0.114 0.114 0.160 0.000 -0.000 -0.000 3/14256 620.0 0.112 0.112 0.157 0.000 -0.000 -0.000 3/14256 630.0 0.110 0.110 0.155 0.000 -0.000 -0.000 3/14256 640.0 0.109 0.109 0.153 0.000 -0.000 -0.000 3/14256 650.0 0.107 0.107 0.150 0.000 -0.000 -0.000 3/14256 660.0 0.105 0.105 0.148 0.000 -0.000 -0.000 3/14256 670.0 0.104 0.104 0.146 0.000 -0.000 -0.000 3/14256 680.0 0.102 0.102 0.144 0.000 -0.000 -0.000 3/14256 690.0 0.101 0.101 0.141 0.000 -0.000 -0.000 3/14256 700.0 0.099 0.099 0.139 0.000 -0.000 -0.000 3/14256 710.0 0.098 0.098 0.138 0.000 -0.000 -0.000 3/14256 720.0 0.097 0.097 0.136 0.000 -0.000 -0.000 3/14256 730.0 0.095 0.095 0.134 0.000 -0.000 -0.000 3/14256 740.0 0.094 0.094 0.132 0.000 -0.000 -0.000 3/14256 750.0 0.093 0.093 0.130 0.000 -0.000 -0.000 3/14256 760.0 0.092 0.092 0.128 0.000 -0.000 -0.000 3/14256 770.0 0.090 0.090 0.127 0.000 -0.000 -0.000 3/14256 780.0 0.089 0.089 0.125 0.000 -0.000 -0.000 3/14256 790.0 0.088 0.088 0.124 0.000 -0.000 -0.000 3/14256 800.0 0.087 0.087 0.122 0.000 -0.000 -0.000 3/14256 810.0 0.086 0.086 0.121 0.000 -0.000 -0.000 3/14256 820.0 0.085 0.085 0.119 0.000 -0.000 -0.000 3/14256 830.0 0.084 0.084 0.118 0.000 -0.000 -0.000 3/14256 840.0 0.083 0.083 0.116 0.000 -0.000 -0.000 3/14256 850.0 0.082 0.082 0.115 0.000 -0.000 -0.000 3/14256 860.0 0.081 0.081 0.114 0.000 -0.000 -0.000 3/14256 870.0 0.080 0.080 0.112 0.000 -0.000 -0.000 3/14256 880.0 0.079 0.079 0.111 0.000 -0.000 -0.000 3/14256 890.0 0.078 0.078 0.110 0.000 -0.000 -0.000 3/14256 900.0 0.077 0.077 0.108 0.000 -0.000 -0.000 3/14256 910.0 0.076 0.076 0.107 0.000 -0.000 -0.000 3/14256 920.0 0.076 0.076 0.106 0.000 -0.000 -0.000 3/14256 930.0 0.075 0.075 0.105 0.000 -0.000 -0.000 3/14256 940.0 0.074 0.074 0.104 0.000 -0.000 -0.000 3/14256 950.0 0.073 0.073 0.103 0.000 -0.000 -0.000 3/14256 960.0 0.072 0.072 0.102 0.000 -0.000 -0.000 3/14256 970.0 0.072 0.072 0.101 0.000 -0.000 -0.000 3/14256 980.0 0.071 0.071 0.100 0.000 -0.000 -0.000 3/14256 990.0 0.070 0.070 0.099 0.000 -0.000 -0.000 3/14256 1000.0 0.070 0.070 0.098 0.000 -0.000 -0.000 3/14256Thermal conductivity related properties were written into "kappa-m666.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 18:51:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|