----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:22:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -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 4.467938476969117 2.579565482400801 4.400805036666662 b -4.467938476969109 2.579565482400801 4.400805036666662 c 0.000000000000005 -5.159130964801610 4.400805036666662 Atomic positions (fractional): *1 B 0.11063174187014 0.11063174187014 0.11063174187014 10.811 2 B 0.88936825812986 0.88936825812986 0.88936825812986 10.811 3 B 0.61063174187013 0.61063174187014 0.61063174187014 10.811 4 B 0.38936825812986 0.38936825812987 0.38936825812987 10.811 *5 O 0.96291357446353 0.71155141241277 0.99312180414576 15.999 6 O 0.71155141241277 0.99312180414576 0.96291357446353 15.999 7 O 0.99312180414576 0.96291357446353 0.71155141241277 15.999 8 O 0.78844858758723 0.53708642553647 0.50687819585424 15.999 9 O 0.50687819585424 0.78844858758723 0.53708642553647 15.999 10 O 0.53708642553647 0.50687819585424 0.78844858758723 15.999 11 O 0.28844858758723 0.00687819585424 0.03708642553647 15.999 12 O 0.03708642553647 0.28844858758723 0.00687819585424 15.999 13 O 0.00687819585424 0.03708642553647 0.28844858758723 15.999 14 O 0.49312180414576 0.21155141241277 0.46291357446353 15.999 15 O 0.46291357446353 0.49312180414576 0.21155141241277 15.999 16 O 0.21155141241277 0.46291357446354 0.49312180414576 15.999 *17 Hg 0.10322679859850 0.75000000000000 0.39677320140150 200.590 18 Hg 0.75000000000000 0.39677320140150 0.10322679859850 200.590 19 Hg 0.39677320140150 0.10322679859850 0.75000000000000 200.590 20 Hg 0.89677320140150 0.25000000000000 0.60322679859850 200.590 21 Hg 0.25000000000000 0.60322679859850 0.89677320140150 200.590 22 Hg 0.60322679859850 0.89677320140151 0.25000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.935876953938227 0.000000000000000 0.000000000000000 b -4.467938476969113 7.738696447202412 0.000000000000000 c 0.000000000000000 0.000000000000000 13.202415109999999 Atomic positions (fractional): *1 B 0.66666666666667 0.33333333333333 0.44396507520347 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.22270159146320 10.811 > 2 3 B 0.66666666666667 0.33333333333333 0.94396507520347 10.811 > 3 4 B 0.66666666666667 0.33333333333333 0.72270159146320 10.811 > 4 5 B 0.33333333333333 0.66666666666667 0.77729840853680 10.811 > 1 6 B 0.33333333333333 0.66666666666667 0.55603492479653 10.811 > 2 7 B 0.33333333333333 0.66666666666667 0.27729840853680 10.811 > 3 8 B 0.33333333333333 0.66666666666667 0.05603492479653 10.811 > 4 9 B 0.00000000000000 0.00000000000000 0.11063174187013 10.811 > 1 10 B 0.00000000000000 0.00000000000000 0.88936825812986 10.811 > 2 11 B 0.00000000000000 0.00000000000000 0.61063174187014 10.811 > 3 12 B 0.00000000000000 0.00000000000000 0.38936825812986 10.811 > 4 *13 O 0.74038464412284 0.22940712619493 0.22252893034069 15.999 > 5 14 O 0.48902248207208 0.25961535587716 0.22252893034069 15.999 > 6 15 O 0.77059287380507 0.51097751792792 0.22252893034069 15.999 > 7 16 O 0.84431085126125 0.43725954047174 0.94413773632598 15.999 > 8 17 O 0.56274045952826 0.40705131078951 0.94413773632598 15.999 > 9 18 O 0.59294868921049 0.15568914873875 0.94413773632598 15.999 > 10 19 O 0.84431085126125 0.40705131078951 0.44413773632598 15.999 > 11 20 O 0.59294868921049 0.43725954047174 0.44413773632598 15.999 > 12 21 O 0.56274045952826 0.15568914873875 0.44413773632598 15.999 > 13 22 O 0.77059287380507 0.25961535587716 0.72252893034069 15.999 > 14 23 O 0.74038464412284 0.51097751792792 0.72252893034069 15.999 > 15 24 O 0.48902248207208 0.22940712619493 0.72252893034069 15.999 > 16 25 O 0.40705131078951 0.56274045952826 0.55586226367402 15.999 > 5 26 O 0.15568914873875 0.59294868921049 0.55586226367402 15.999 > 6 27 O 0.43725954047174 0.84431085126125 0.55586226367402 15.999 > 7 28 O 0.51097751792792 0.77059287380507 0.27747106965931 15.999 > 8 29 O 0.22940712619493 0.74038464412284 0.27747106965931 15.999 > 9 30 O 0.25961535587715 0.48902248207208 0.27747106965931 15.999 > 10 31 O 0.51097751792792 0.74038464412284 0.77747106965931 15.999 > 11 32 O 0.25961535587715 0.77059287380507 0.77747106965931 15.999 > 12 33 O 0.22940712619493 0.48902248207208 0.77747106965931 15.999 > 13 34 O 0.43725954047174 0.59294868921049 0.05586226367402 15.999 > 14 35 O 0.40705131078951 0.84431085126125 0.05586226367402 15.999 > 15 36 O 0.15568914873875 0.56274045952826 0.05586226367402 15.999 > 16 37 O 0.07371797745618 0.89607379286159 0.88919559700736 15.999 > 5 38 O 0.82235581540542 0.92628202254382 0.88919559700736 15.999 > 6 39 O 0.10392620713841 0.17764418459459 0.88919559700736 15.999 > 7 40 O 0.17764418459459 0.10392620713841 0.61080440299264 15.999 > 8 41 O 0.89607379286159 0.07371797745618 0.61080440299264 15.999 > 9 42 O 0.92628202254382 0.82235581540542 0.61080440299264 15.999 > 10 43 O 0.17764418459459 0.07371797745618 0.11080440299265 15.999 > 11 44 O 0.92628202254382 0.10392620713841 0.11080440299265 15.999 > 12 45 O 0.89607379286159 0.82235581540542 0.11080440299265 15.999 > 13 46 O 0.10392620713841 0.92628202254382 0.38919559700736 15.999 > 14 47 O 0.07371797745618 0.17764418459459 0.38919559700736 15.999 > 15 48 O 0.82235581540542 0.89607379286159 0.38919559700736 15.999 > 16 *49 Hg 0.35322679859850 0.35322679859850 0.75000000000000 200.590 > 17 50 Hg 0.00000000000000 0.64677320140150 0.75000000000000 200.590 > 18 51 Hg 0.64677320140150 0.00000000000000 0.75000000000000 200.590 > 19 52 Hg 0.98010653473484 0.31343986806817 0.91666666666667 200.590 > 20 53 Hg 0.33333333333333 0.01989346526516 0.91666666666667 200.590 > 21 54 Hg 0.68656013193183 0.66666666666667 0.91666666666667 200.590 > 22 55 Hg 0.01989346526516 0.68656013193183 0.08333333333333 200.590 > 17 56 Hg 0.66666666666667 0.98010653473483 0.08333333333333 200.590 > 18 57 Hg 0.31343986806817 0.33333333333333 0.08333333333333 200.590 > 19 58 Hg 0.64677320140150 0.64677320140150 0.25000000000000 200.590 > 20 59 Hg 0.00000000000000 0.35322679859850 0.25000000000000 200.590 > 21 60 Hg 0.35322679859850 0.00000000000000 0.25000000000000 200.590 > 22 61 Hg 0.68656013193183 0.01989346526516 0.41666666666667 200.590 > 17 62 Hg 0.33333333333333 0.31343986806817 0.41666666666667 200.590 > 18 63 Hg 0.98010653473483 0.66666666666667 0.41666666666667 200.590 > 19 64 Hg 0.31343986806817 0.98010653473483 0.58333333333333 200.590 > 20 65 Hg 0.66666666666667 0.68656013193183 0.58333333333333 200.590 > 21 66 Hg 0.01989346526516 0.33333333333333 0.58333333333333 200.590 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.935876953938227 0.000000000000000 0.000000000000000 b -4.467938476969113 7.738696447202412 0.000000000000000 c 0.000000000000000 0.000000000000000 13.202415109999999 Atomic positions (fractional): *1 B 0.66666666666667 0.33333333333333 0.44396507520347 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.22270159146320 10.811 > 2 3 B 0.66666666666667 0.33333333333333 0.94396507520347 10.811 > 3 4 B 0.66666666666667 0.33333333333333 0.72270159146320 10.811 > 4 5 B 0.33333333333333 0.66666666666667 0.77729840853680 10.811 > 1 6 B 0.33333333333333 0.66666666666667 0.55603492479653 10.811 > 2 7 B 0.33333333333333 0.66666666666667 0.27729840853680 10.811 > 3 8 B 0.33333333333333 0.66666666666667 0.05603492479653 10.811 > 4 9 B 0.00000000000000 0.00000000000000 0.11063174187013 10.811 > 1 10 B 0.00000000000000 0.00000000000000 0.88936825812986 10.811 > 2 11 B 0.00000000000000 0.00000000000000 0.61063174187014 10.811 > 3 12 B 0.00000000000000 0.00000000000000 0.38936825812986 10.811 > 4 *13 O 0.74038464412284 0.22940712619493 0.22252893034069 15.999 > 5 14 O 0.48902248207208 0.25961535587716 0.22252893034069 15.999 > 6 15 O 0.77059287380507 0.51097751792792 0.22252893034069 15.999 > 7 16 O 0.84431085126125 0.43725954047174 0.94413773632598 15.999 > 8 17 O 0.56274045952826 0.40705131078951 0.94413773632598 15.999 > 9 18 O 0.59294868921049 0.15568914873875 0.94413773632598 15.999 > 10 19 O 0.84431085126125 0.40705131078951 0.44413773632598 15.999 > 11 20 O 0.59294868921049 0.43725954047174 0.44413773632598 15.999 > 12 21 O 0.56274045952826 0.15568914873875 0.44413773632598 15.999 > 13 22 O 0.77059287380507 0.25961535587716 0.72252893034069 15.999 > 14 23 O 0.74038464412284 0.51097751792792 0.72252893034069 15.999 > 15 24 O 0.48902248207208 0.22940712619493 0.72252893034069 15.999 > 16 25 O 0.40705131078951 0.56274045952826 0.55586226367402 15.999 > 5 26 O 0.15568914873875 0.59294868921049 0.55586226367402 15.999 > 6 27 O 0.43725954047174 0.84431085126125 0.55586226367402 15.999 > 7 28 O 0.51097751792792 0.77059287380507 0.27747106965931 15.999 > 8 29 O 0.22940712619493 0.74038464412284 0.27747106965931 15.999 > 9 30 O 0.25961535587715 0.48902248207208 0.27747106965931 15.999 > 10 31 O 0.51097751792792 0.74038464412284 0.77747106965931 15.999 > 11 32 O 0.25961535587715 0.77059287380507 0.77747106965931 15.999 > 12 33 O 0.22940712619493 0.48902248207208 0.77747106965931 15.999 > 13 34 O 0.43725954047174 0.59294868921049 0.05586226367402 15.999 > 14 35 O 0.40705131078951 0.84431085126125 0.05586226367402 15.999 > 15 36 O 0.15568914873875 0.56274045952826 0.05586226367402 15.999 > 16 37 O 0.07371797745618 0.89607379286159 0.88919559700736 15.999 > 5 38 O 0.82235581540542 0.92628202254382 0.88919559700736 15.999 > 6 39 O 0.10392620713841 0.17764418459459 0.88919559700736 15.999 > 7 40 O 0.17764418459459 0.10392620713841 0.61080440299264 15.999 > 8 41 O 0.89607379286159 0.07371797745618 0.61080440299264 15.999 > 9 42 O 0.92628202254382 0.82235581540542 0.61080440299264 15.999 > 10 43 O 0.17764418459459 0.07371797745618 0.11080440299265 15.999 > 11 44 O 0.92628202254382 0.10392620713841 0.11080440299265 15.999 > 12 45 O 0.89607379286159 0.82235581540542 0.11080440299265 15.999 > 13 46 O 0.10392620713841 0.92628202254382 0.38919559700736 15.999 > 14 47 O 0.07371797745618 0.17764418459459 0.38919559700736 15.999 > 15 48 O 0.82235581540542 0.89607379286159 0.38919559700736 15.999 > 16 *49 Hg 0.35322679859850 0.35322679859850 0.75000000000000 200.590 > 17 50 Hg 0.00000000000000 0.64677320140150 0.75000000000000 200.590 > 18 51 Hg 0.64677320140150 0.00000000000000 0.75000000000000 200.590 > 19 52 Hg 0.98010653473484 0.31343986806817 0.91666666666667 200.590 > 20 53 Hg 0.33333333333333 0.01989346526516 0.91666666666667 200.590 > 21 54 Hg 0.68656013193183 0.66666666666667 0.91666666666667 200.590 > 22 55 Hg 0.01989346526516 0.68656013193183 0.08333333333333 200.590 > 17 56 Hg 0.66666666666667 0.98010653473483 0.08333333333333 200.590 > 18 57 Hg 0.31343986806817 0.33333333333333 0.08333333333333 200.590 > 19 58 Hg 0.64677320140150 0.64677320140150 0.25000000000000 200.590 > 20 59 Hg 0.00000000000000 0.35322679859850 0.25000000000000 200.590 > 21 60 Hg 0.35322679859850 0.00000000000000 0.25000000000000 200.590 > 22 61 Hg 0.68656013193183 0.01989346526516 0.41666666666667 200.590 > 17 62 Hg 0.33333333333333 0.31343986806817 0.41666666666667 200.590 > 18 63 Hg 0.98010653473483 0.66666666666667 0.41666666666667 200.590 > 19 64 Hg 0.31343986806817 0.98010653473483 0.58333333333333 200.590 > 20 65 Hg 0.66666666666667 0.68656013193183 0.58333333333333 200.590 > 21 66 Hg 0.01989346526516 0.33333333333333 0.58333333333333 200.590 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7267069 -0.0000000 0.0000000 0.0000000 4.7267069 0.0000000 0.0000000 0.0000000 3.2760649 -------------------------- Born effective charges -------------------------- 1 B 2.7839071 -1.1056141 0.0000000 1.1056141 2.7839071 0.0000000 0.0000000 0.0000000 0.4394122 2 B 2.7839071 -1.1056141 0.0000000 1.1056141 2.7839071 0.0000000 0.0000000 0.0000000 0.4394122 3 B 2.7839071 1.1056141 0.0000000 -1.1056141 2.7839071 0.0000000 0.0000000 0.0000000 0.4394122 4 B 2.7839071 1.1056141 0.0000000 -1.1056141 2.7839071 0.0000000 0.0000000 0.0000000 0.4394122 5 O -2.4267112 0.7431898 -0.0027600 0.0442334 -1.6958761 -0.2611876 -0.0344710 -0.1750143 -0.9969806 6 O -2.2195491 -0.1638385 -0.2248151 -0.8627948 -1.9030382 0.1329840 -0.1343314 0.1173599 -0.9969806 7 O -1.5376206 0.4690833 0.2275751 -0.2298731 -2.5849666 0.1282036 0.1688024 0.0576544 -0.9969806 8 O -2.4267112 -0.7431898 0.0027600 -0.0442334 -1.6958761 -0.2611876 0.0344710 -0.1750143 -0.9969806 9 O -2.2195491 0.1638385 0.2248151 0.8627948 -1.9030382 0.1329840 0.1343314 0.1173599 -0.9969806 10 O -1.5376206 -0.4690833 -0.2275751 0.2298731 -2.5849666 0.1282036 -0.1688024 0.0576544 -0.9969806 11 O -2.2195491 -0.1638385 -0.2248151 -0.8627948 -1.9030382 0.1329840 -0.1343314 0.1173599 -0.9969806 12 O -2.4267112 0.7431898 -0.0027600 0.0442334 -1.6958761 -0.2611876 -0.0344710 -0.1750143 -0.9969806 13 O -1.5376206 0.4690833 0.2275751 -0.2298731 -2.5849666 0.1282036 0.1688024 0.0576544 -0.9969806 14 O -2.2195491 0.1638385 0.2248151 0.8627948 -1.9030382 0.1329840 0.1343314 0.1173599 -0.9969806 15 O -1.5376206 -0.4690833 -0.2275751 0.2298731 -2.5849666 0.1282036 -0.1688024 0.0576544 -0.9969806 16 O -2.4267112 -0.7431898 0.0027600 -0.0442334 -1.6958761 -0.2611876 0.0344710 -0.1750143 -0.9969806 17 Hg 2.4760493 -0.3626918 -0.2663853 -0.3626918 2.0572490 0.1537976 -0.1227479 0.0708685 1.7010198 18 Hg 2.4760493 0.3626918 0.2663853 0.3626918 2.0572490 0.1537976 0.1227479 0.0708685 1.7010198 19 Hg 1.8478488 -0.0000000 0.0000000 0.0000000 2.6854495 -0.3075952 0.0000000 -0.1417371 1.7010198 20 Hg 2.4760493 -0.3626918 -0.2663853 -0.3626918 2.0572490 0.1537976 -0.1227479 0.0708685 1.7010198 21 Hg 2.4760493 0.3626918 0.2663853 0.3626918 2.0572490 0.1537976 0.1227479 0.0708685 1.7010198 22 Hg 1.8478488 -0.0000000 0.0000000 0.0000000 2.6854495 -0.3075952 0.0000000 -0.1417371 1.7010198 ---------------------------------------------------------------------------- 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: 198/198 Permutation basis: 8265/8265 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 589 Number of blocks in projector: 292 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 81 Use standard eigh solver. Tree of FC basis block matrices: - (589, 572), data: False |-- (81, 78), data: True |-- (234, 228), data: True |-- (274, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.351 Solver_block: 200 / 240 - Time: 0.347 Solver_block: 240 / 240 - Time: 0.151 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.866 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 198/198 Permutation basis: 8265/8265 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 589 Number of blocks in projector: 292 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 81 Use standard eigh solver. Tree of FC basis block matrices: - (589, 572), data: False |-- (81, 78), data: True |-- (234, 228), data: True |-- (274, 266), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xy) -0.00000000 (xy) 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 2026-01-07 20:22:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:22:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -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 4.467938476969117 2.579565482400801 4.400805036666662 b -4.467938476969109 2.579565482400801 4.400805036666662 c 0.000000000000005 -5.159130964801610 4.400805036666662 Atomic positions (fractional): 1 B 0.11063174187014 0.11063174187014 0.11063174187014 10.811 2 B 0.88936825812986 0.88936825812986 0.88936825812986 10.811 3 B 0.61063174187013 0.61063174187014 0.61063174187014 10.811 4 B 0.38936825812986 0.38936825812987 0.38936825812987 10.811 5 O 0.96291357446353 0.71155141241277 0.99312180414576 15.999 6 O 0.71155141241277 0.99312180414576 0.96291357446353 15.999 7 O 0.99312180414576 0.96291357446353 0.71155141241277 15.999 8 O 0.78844858758723 0.53708642553647 0.50687819585424 15.999 9 O 0.50687819585424 0.78844858758723 0.53708642553647 15.999 10 O 0.53708642553647 0.50687819585424 0.78844858758723 15.999 11 O 0.28844858758723 0.00687819585424 0.03708642553647 15.999 12 O 0.03708642553647 0.28844858758723 0.00687819585424 15.999 13 O 0.00687819585424 0.03708642553647 0.28844858758723 15.999 14 O 0.49312180414576 0.21155141241277 0.46291357446353 15.999 15 O 0.46291357446353 0.49312180414576 0.21155141241277 15.999 16 O 0.21155141241277 0.46291357446354 0.49312180414576 15.999 17 Hg 0.10322679859850 0.75000000000000 0.39677320140150 200.590 18 Hg 0.75000000000000 0.39677320140150 0.10322679859850 200.590 19 Hg 0.39677320140150 0.10322679859850 0.75000000000000 200.590 20 Hg 0.89677320140150 0.25000000000000 0.60322679859850 200.590 21 Hg 0.25000000000000 0.60322679859850 0.89677320140150 200.590 22 Hg 0.60322679859850 0.89677320140151 0.25000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.935876953938227 0.000000000000000 0.000000000000000 b -4.467938476969113 7.738696447202412 0.000000000000000 c 0.000000000000000 0.000000000000000 13.202415109999999 Atomic positions (fractional): 1 B 0.66666666666667 0.33333333333333 0.44396507520347 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.22270159146320 10.811 > 2 3 B 0.66666666666667 0.33333333333333 0.94396507520347 10.811 > 3 4 B 0.66666666666667 0.33333333333333 0.72270159146320 10.811 > 4 5 B 0.33333333333333 0.66666666666667 0.77729840853680 10.811 > 1 6 B 0.33333333333333 0.66666666666667 0.55603492479653 10.811 > 2 7 B 0.33333333333333 0.66666666666667 0.27729840853680 10.811 > 3 8 B 0.33333333333333 0.66666666666667 0.05603492479653 10.811 > 4 9 B 0.00000000000000 0.00000000000000 0.11063174187013 10.811 > 1 10 B 0.00000000000000 0.00000000000000 0.88936825812986 10.811 > 2 11 B 0.00000000000000 0.00000000000000 0.61063174187014 10.811 > 3 12 B 0.00000000000000 0.00000000000000 0.38936825812986 10.811 > 4 13 O 0.74038464412284 0.22940712619493 0.22252893034069 15.999 > 13 14 O 0.48902248207208 0.25961535587716 0.22252893034069 15.999 > 14 15 O 0.77059287380507 0.51097751792792 0.22252893034069 15.999 > 15 16 O 0.84431085126125 0.43725954047174 0.94413773632598 15.999 > 16 17 O 0.56274045952826 0.40705131078951 0.94413773632598 15.999 > 17 18 O 0.59294868921049 0.15568914873875 0.94413773632598 15.999 > 18 19 O 0.84431085126125 0.40705131078951 0.44413773632598 15.999 > 19 20 O 0.59294868921049 0.43725954047174 0.44413773632598 15.999 > 20 21 O 0.56274045952826 0.15568914873875 0.44413773632598 15.999 > 21 22 O 0.77059287380507 0.25961535587716 0.72252893034069 15.999 > 22 23 O 0.74038464412284 0.51097751792792 0.72252893034069 15.999 > 23 24 O 0.48902248207208 0.22940712619493 0.72252893034069 15.999 > 24 25 O 0.40705131078951 0.56274045952826 0.55586226367402 15.999 > 13 26 O 0.15568914873875 0.59294868921049 0.55586226367402 15.999 > 14 27 O 0.43725954047174 0.84431085126125 0.55586226367402 15.999 > 15 28 O 0.51097751792792 0.77059287380507 0.27747106965931 15.999 > 16 29 O 0.22940712619493 0.74038464412284 0.27747106965931 15.999 > 17 30 O 0.25961535587715 0.48902248207208 0.27747106965931 15.999 > 18 31 O 0.51097751792792 0.74038464412284 0.77747106965931 15.999 > 19 32 O 0.25961535587715 0.77059287380507 0.77747106965931 15.999 > 20 33 O 0.22940712619493 0.48902248207208 0.77747106965931 15.999 > 21 34 O 0.43725954047174 0.59294868921049 0.05586226367402 15.999 > 22 35 O 0.40705131078951 0.84431085126125 0.05586226367402 15.999 > 23 36 O 0.15568914873875 0.56274045952826 0.05586226367402 15.999 > 24 37 O 0.07371797745618 0.89607379286159 0.88919559700736 15.999 > 13 38 O 0.82235581540542 0.92628202254382 0.88919559700736 15.999 > 14 39 O 0.10392620713841 0.17764418459459 0.88919559700736 15.999 > 15 40 O 0.17764418459459 0.10392620713841 0.61080440299264 15.999 > 16 41 O 0.89607379286159 0.07371797745618 0.61080440299264 15.999 > 17 42 O 0.92628202254382 0.82235581540542 0.61080440299264 15.999 > 18 43 O 0.17764418459459 0.07371797745618 0.11080440299265 15.999 > 19 44 O 0.92628202254382 0.10392620713841 0.11080440299265 15.999 > 20 45 O 0.89607379286159 0.82235581540542 0.11080440299265 15.999 > 21 46 O 0.10392620713841 0.92628202254382 0.38919559700736 15.999 > 22 47 O 0.07371797745618 0.17764418459459 0.38919559700736 15.999 > 23 48 O 0.82235581540542 0.89607379286159 0.38919559700736 15.999 > 24 49 Hg 0.35322679859850 0.35322679859850 0.75000000000000 200.590 > 49 50 Hg 0.00000000000000 0.64677320140150 0.75000000000000 200.590 > 50 51 Hg 0.64677320140150 0.00000000000000 0.75000000000000 200.590 > 51 52 Hg 0.98010653473484 0.31343986806817 0.91666666666667 200.590 > 52 53 Hg 0.33333333333333 0.01989346526516 0.91666666666667 200.590 > 53 54 Hg 0.68656013193183 0.66666666666667 0.91666666666667 200.590 > 54 55 Hg 0.01989346526516 0.68656013193183 0.08333333333333 200.590 > 49 56 Hg 0.66666666666667 0.98010653473483 0.08333333333333 200.590 > 50 57 Hg 0.31343986806817 0.33333333333333 0.08333333333333 200.590 > 51 58 Hg 0.64677320140150 0.64677320140150 0.25000000000000 200.590 > 52 59 Hg 0.00000000000000 0.35322679859850 0.25000000000000 200.590 > 53 60 Hg 0.35322679859850 0.00000000000000 0.25000000000000 200.590 > 54 61 Hg 0.68656013193183 0.01989346526516 0.41666666666667 200.590 > 49 62 Hg 0.33333333333333 0.31343986806817 0.41666666666667 200.590 > 50 63 Hg 0.98010653473483 0.66666666666667 0.41666666666667 200.590 > 51 64 Hg 0.31343986806817 0.98010653473483 0.58333333333333 200.590 > 52 65 Hg 0.66666666666667 0.68656013193183 0.58333333333333 200.590 > 53 66 Hg 0.01989346526516 0.33333333333333 0.58333333333333 200.590 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7267069 -0.0000000 0.0000000 0.0000000 4.7267069 0.0000000 0.0000000 0.0000000 3.2760649 -------------------------- Born effective charges -------------------------- 1 B 2.7839071 -1.1056141 0.0000000 1.1056141 2.7839071 0.0000000 0.0000000 0.0000000 0.4394122 2 B 2.7839071 -1.1056141 0.0000000 1.1056141 2.7839071 0.0000000 0.0000000 0.0000000 0.4394122 3 B 2.7839071 1.1056141 0.0000000 -1.1056141 2.7839071 0.0000000 0.0000000 0.0000000 0.4394122 4 B 2.7839071 1.1056141 0.0000000 -1.1056141 2.7839071 0.0000000 0.0000000 0.0000000 0.4394122 5 O -2.4267112 0.7431898 -0.0027600 0.0442334 -1.6958761 -0.2611876 -0.0344710 -0.1750143 -0.9969806 6 O -2.2195491 -0.1638385 -0.2248151 -0.8627948 -1.9030382 0.1329840 -0.1343314 0.1173599 -0.9969806 7 O -1.5376206 0.4690833 0.2275751 -0.2298731 -2.5849666 0.1282036 0.1688024 0.0576544 -0.9969806 8 O -2.4267112 -0.7431898 0.0027600 -0.0442334 -1.6958761 -0.2611876 0.0344710 -0.1750143 -0.9969806 9 O -2.2195491 0.1638385 0.2248151 0.8627948 -1.9030382 0.1329840 0.1343314 0.1173599 -0.9969806 10 O -1.5376206 -0.4690833 -0.2275751 0.2298731 -2.5849666 0.1282036 -0.1688024 0.0576544 -0.9969806 11 O -2.2195491 -0.1638385 -0.2248151 -0.8627948 -1.9030382 0.1329840 -0.1343314 0.1173599 -0.9969806 12 O -2.4267112 0.7431898 -0.0027600 0.0442334 -1.6958761 -0.2611876 -0.0344710 -0.1750143 -0.9969806 13 O -1.5376206 0.4690833 0.2275751 -0.2298731 -2.5849666 0.1282036 0.1688024 0.0576544 -0.9969806 14 O -2.2195491 0.1638385 0.2248151 0.8627948 -1.9030382 0.1329840 0.1343314 0.1173599 -0.9969806 15 O -1.5376206 -0.4690833 -0.2275751 0.2298731 -2.5849666 0.1282036 -0.1688024 0.0576544 -0.9969806 16 O -2.4267112 -0.7431898 0.0027600 -0.0442334 -1.6958761 -0.2611876 0.0344710 -0.1750143 -0.9969806 17 Hg 2.4760493 -0.3626918 -0.2663853 -0.3626918 2.0572490 0.1537976 -0.1227479 0.0708685 1.7010198 18 Hg 2.4760493 0.3626918 0.2663853 0.3626918 2.0572490 0.1537976 0.1227479 0.0708685 1.7010198 19 Hg 1.8478488 -0.0000000 0.0000000 0.0000000 2.6854495 -0.3075952 0.0000000 -0.1417371 1.7010198 20 Hg 2.4760493 -0.3626918 -0.2663853 -0.3626918 2.0572490 0.1537976 -0.1227479 0.0708685 1.7010198 21 Hg 2.4760493 0.3626918 0.2663853 0.3626918 2.0572490 0.1537976 0.1227479 0.0708685 1.7010198 22 Hg 1.8478488 -0.0000000 0.0000000 0.0000000 2.6854495 -0.3075952 0.0000000 -0.1417371 1.7010198 ---------------------------------------------------------------------------- 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[ 13, 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] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 (xyx) 0.00000000 (xyx) 0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:22:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:22:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -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 4.467938476969117 2.579565482400801 4.400805036666662 b -4.467938476969109 2.579565482400801 4.400805036666662 c 0.000000000000005 -5.159130964801610 4.400805036666662 Atomic positions (fractional): 1 B 0.11063174187014 0.11063174187014 0.11063174187014 10.811 2 B 0.88936825812986 0.88936825812986 0.88936825812986 10.811 3 B 0.61063174187013 0.61063174187014 0.61063174187014 10.811 4 B 0.38936825812986 0.38936825812987 0.38936825812987 10.811 5 O 0.96291357446353 0.71155141241277 0.99312180414576 15.999 6 O 0.71155141241277 0.99312180414576 0.96291357446353 15.999 7 O 0.99312180414576 0.96291357446353 0.71155141241277 15.999 8 O 0.78844858758723 0.53708642553647 0.50687819585424 15.999 9 O 0.50687819585424 0.78844858758723 0.53708642553647 15.999 10 O 0.53708642553647 0.50687819585424 0.78844858758723 15.999 11 O 0.28844858758723 0.00687819585424 0.03708642553647 15.999 12 O 0.03708642553647 0.28844858758723 0.00687819585424 15.999 13 O 0.00687819585424 0.03708642553647 0.28844858758723 15.999 14 O 0.49312180414576 0.21155141241277 0.46291357446353 15.999 15 O 0.46291357446353 0.49312180414576 0.21155141241277 15.999 16 O 0.21155141241277 0.46291357446354 0.49312180414576 15.999 17 Hg 0.10322679859850 0.75000000000000 0.39677320140150 200.590 18 Hg 0.75000000000000 0.39677320140150 0.10322679859850 200.590 19 Hg 0.39677320140150 0.10322679859850 0.75000000000000 200.590 20 Hg 0.89677320140150 0.25000000000000 0.60322679859850 200.590 21 Hg 0.25000000000000 0.60322679859850 0.89677320140150 200.590 22 Hg 0.60322679859850 0.89677320140151 0.25000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.935876953938227 0.000000000000000 0.000000000000000 b -4.467938476969113 7.738696447202412 0.000000000000000 c 0.000000000000000 0.000000000000000 13.202415109999999 Atomic positions (fractional): 1 B 0.66666666666667 0.33333333333333 0.44396507520347 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.22270159146320 10.811 > 2 3 B 0.66666666666667 0.33333333333333 0.94396507520347 10.811 > 3 4 B 0.66666666666667 0.33333333333333 0.72270159146320 10.811 > 4 5 B 0.33333333333333 0.66666666666667 0.77729840853680 10.811 > 1 6 B 0.33333333333333 0.66666666666667 0.55603492479653 10.811 > 2 7 B 0.33333333333333 0.66666666666667 0.27729840853680 10.811 > 3 8 B 0.33333333333333 0.66666666666667 0.05603492479653 10.811 > 4 9 B 0.00000000000000 0.00000000000000 0.11063174187013 10.811 > 1 10 B 0.00000000000000 0.00000000000000 0.88936825812986 10.811 > 2 11 B 0.00000000000000 0.00000000000000 0.61063174187014 10.811 > 3 12 B 0.00000000000000 0.00000000000000 0.38936825812986 10.811 > 4 13 O 0.74038464412284 0.22940712619493 0.22252893034069 15.999 > 13 14 O 0.48902248207208 0.25961535587716 0.22252893034069 15.999 > 14 15 O 0.77059287380507 0.51097751792792 0.22252893034069 15.999 > 15 16 O 0.84431085126125 0.43725954047174 0.94413773632598 15.999 > 16 17 O 0.56274045952826 0.40705131078951 0.94413773632598 15.999 > 17 18 O 0.59294868921049 0.15568914873875 0.94413773632598 15.999 > 18 19 O 0.84431085126125 0.40705131078951 0.44413773632598 15.999 > 19 20 O 0.59294868921049 0.43725954047174 0.44413773632598 15.999 > 20 21 O 0.56274045952826 0.15568914873875 0.44413773632598 15.999 > 21 22 O 0.77059287380507 0.25961535587716 0.72252893034069 15.999 > 22 23 O 0.74038464412284 0.51097751792792 0.72252893034069 15.999 > 23 24 O 0.48902248207208 0.22940712619493 0.72252893034069 15.999 > 24 25 O 0.40705131078951 0.56274045952826 0.55586226367402 15.999 > 13 26 O 0.15568914873875 0.59294868921049 0.55586226367402 15.999 > 14 27 O 0.43725954047174 0.84431085126125 0.55586226367402 15.999 > 15 28 O 0.51097751792792 0.77059287380507 0.27747106965931 15.999 > 16 29 O 0.22940712619493 0.74038464412284 0.27747106965931 15.999 > 17 30 O 0.25961535587715 0.48902248207208 0.27747106965931 15.999 > 18 31 O 0.51097751792792 0.74038464412284 0.77747106965931 15.999 > 19 32 O 0.25961535587715 0.77059287380507 0.77747106965931 15.999 > 20 33 O 0.22940712619493 0.48902248207208 0.77747106965931 15.999 > 21 34 O 0.43725954047174 0.59294868921049 0.05586226367402 15.999 > 22 35 O 0.40705131078951 0.84431085126125 0.05586226367402 15.999 > 23 36 O 0.15568914873875 0.56274045952826 0.05586226367402 15.999 > 24 37 O 0.07371797745618 0.89607379286159 0.88919559700736 15.999 > 13 38 O 0.82235581540542 0.92628202254382 0.88919559700736 15.999 > 14 39 O 0.10392620713841 0.17764418459459 0.88919559700736 15.999 > 15 40 O 0.17764418459459 0.10392620713841 0.61080440299264 15.999 > 16 41 O 0.89607379286159 0.07371797745618 0.61080440299264 15.999 > 17 42 O 0.92628202254382 0.82235581540542 0.61080440299264 15.999 > 18 43 O 0.17764418459459 0.07371797745618 0.11080440299265 15.999 > 19 44 O 0.92628202254382 0.10392620713841 0.11080440299265 15.999 > 20 45 O 0.89607379286159 0.82235581540542 0.11080440299265 15.999 > 21 46 O 0.10392620713841 0.92628202254382 0.38919559700736 15.999 > 22 47 O 0.07371797745618 0.17764418459459 0.38919559700736 15.999 > 23 48 O 0.82235581540542 0.89607379286159 0.38919559700736 15.999 > 24 49 Hg 0.35322679859850 0.35322679859850 0.75000000000000 200.590 > 49 50 Hg 0.00000000000000 0.64677320140150 0.75000000000000 200.590 > 50 51 Hg 0.64677320140150 0.00000000000000 0.75000000000000 200.590 > 51 52 Hg 0.98010653473484 0.31343986806817 0.91666666666667 200.590 > 52 53 Hg 0.33333333333333 0.01989346526516 0.91666666666667 200.590 > 53 54 Hg 0.68656013193183 0.66666666666667 0.91666666666667 200.590 > 54 55 Hg 0.01989346526516 0.68656013193183 0.08333333333333 200.590 > 49 56 Hg 0.66666666666667 0.98010653473483 0.08333333333333 200.590 > 50 57 Hg 0.31343986806817 0.33333333333333 0.08333333333333 200.590 > 51 58 Hg 0.64677320140150 0.64677320140150 0.25000000000000 200.590 > 52 59 Hg 0.00000000000000 0.35322679859850 0.25000000000000 200.590 > 53 60 Hg 0.35322679859850 0.00000000000000 0.25000000000000 200.590 > 54 61 Hg 0.68656013193183 0.01989346526516 0.41666666666667 200.590 > 49 62 Hg 0.33333333333333 0.31343986806817 0.41666666666667 200.590 > 50 63 Hg 0.98010653473483 0.66666666666667 0.41666666666667 200.590 > 51 64 Hg 0.31343986806817 0.98010653473483 0.58333333333333 200.590 > 52 65 Hg 0.66666666666667 0.68656013193183 0.58333333333333 200.590 > 53 66 Hg 0.01989346526516 0.33333333333333 0.58333333333333 200.590 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7267069 -0.0000000 0.0000000 0.0000000 4.7267069 0.0000000 0.0000000 0.0000000 3.2760649 -------------------------- Born effective charges -------------------------- 1 B 2.7839071 -1.1056141 0.0000000 1.1056141 2.7839071 0.0000000 0.0000000 0.0000000 0.4394122 2 B 2.7839071 -1.1056141 0.0000000 1.1056141 2.7839071 0.0000000 0.0000000 0.0000000 0.4394122 3 B 2.7839071 1.1056141 0.0000000 -1.1056141 2.7839071 0.0000000 0.0000000 0.0000000 0.4394122 4 B 2.7839071 1.1056141 0.0000000 -1.1056141 2.7839071 0.0000000 0.0000000 0.0000000 0.4394122 5 O -2.4267112 0.7431898 -0.0027600 0.0442334 -1.6958761 -0.2611876 -0.0344710 -0.1750143 -0.9969806 6 O -2.2195491 -0.1638385 -0.2248151 -0.8627948 -1.9030382 0.1329840 -0.1343314 0.1173599 -0.9969806 7 O -1.5376206 0.4690833 0.2275751 -0.2298731 -2.5849666 0.1282036 0.1688024 0.0576544 -0.9969806 8 O -2.4267112 -0.7431898 0.0027600 -0.0442334 -1.6958761 -0.2611876 0.0344710 -0.1750143 -0.9969806 9 O -2.2195491 0.1638385 0.2248151 0.8627948 -1.9030382 0.1329840 0.1343314 0.1173599 -0.9969806 10 O -1.5376206 -0.4690833 -0.2275751 0.2298731 -2.5849666 0.1282036 -0.1688024 0.0576544 -0.9969806 11 O -2.2195491 -0.1638385 -0.2248151 -0.8627948 -1.9030382 0.1329840 -0.1343314 0.1173599 -0.9969806 12 O -2.4267112 0.7431898 -0.0027600 0.0442334 -1.6958761 -0.2611876 -0.0344710 -0.1750143 -0.9969806 13 O -1.5376206 0.4690833 0.2275751 -0.2298731 -2.5849666 0.1282036 0.1688024 0.0576544 -0.9969806 14 O -2.2195491 0.1638385 0.2248151 0.8627948 -1.9030382 0.1329840 0.1343314 0.1173599 -0.9969806 15 O -1.5376206 -0.4690833 -0.2275751 0.2298731 -2.5849666 0.1282036 -0.1688024 0.0576544 -0.9969806 16 O -2.4267112 -0.7431898 0.0027600 -0.0442334 -1.6958761 -0.2611876 0.0344710 -0.1750143 -0.9969806 17 Hg 2.4760493 -0.3626918 -0.2663853 -0.3626918 2.0572490 0.1537976 -0.1227479 0.0708685 1.7010198 18 Hg 2.4760493 0.3626918 0.2663853 0.3626918 2.0572490 0.1537976 0.1227479 0.0708685 1.7010198 19 Hg 1.8478488 -0.0000000 0.0000000 0.0000000 2.6854495 -0.3075952 0.0000000 -0.1417371 1.7010198 20 Hg 2.4760493 -0.3626918 -0.2663853 -0.3626918 2.0572490 0.1537976 -0.1227479 0.0708685 1.7010198 21 Hg 2.4760493 0.3626918 0.2663853 0.3626918 2.0572490 0.1537976 0.1227479 0.0708685 1.7010198 22 Hg 1.8478488 -0.0000000 0.0000000 0.0000000 2.6854495 -0.3075952 0.0000000 -0.1417371 1.7010198 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyx) 0.00000000 (xyx) 0.00000000 (xxy) Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 293, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.378 ( 0.000 0.000 0.000) 0.000 2.378 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.850 ( 0.000 0.000 0.000) 0.000 4.850 ( 0.000 0.000 0.000) 0.000 4.981 ( 0.000 0.000 0.000) 0.000 5.307 ( 0.000 0.000 0.000) 0.000 5.307 ( 0.000 0.000 0.000) 0.000 6.099 ( 0.000 0.000 0.000) 0.000 6.099 ( 0.000 0.000 0.000) 0.000 6.386 ( 0.000 0.000 0.000) 0.000 6.596 ( 0.000 0.000 0.000) 0.000 6.596 ( 0.000 0.000 0.000) 0.000 9.102 ( 0.000 0.000 0.000) 0.000 9.102 ( 0.000 0.000 0.000) 0.000 9.128 ( 0.000 0.000 0.000) 0.000 9.128 ( 0.000 0.000 0.000) 0.000 10.356 ( 0.000 0.000 0.000) 0.000 10.356 ( 0.000 0.000 0.000) 0.000 10.838 ( 0.000 0.000 0.000) 0.000 10.838 ( 0.000 0.000 0.000) 0.000 12.299 ( 0.000 0.000 0.000) 0.000 13.323 ( 0.000 0.000 0.000) 0.000 13.856 ( 0.000 0.000 0.000) 0.000 14.040 ( 0.000 0.000 0.000) 0.000 18.609 ( 0.000 0.000 0.000) 0.000 18.825 ( 0.000 0.000 0.000) 0.000 18.825 ( 0.000 0.000 0.000) 0.000 18.909 ( 0.000 0.000 0.000) 0.000 18.909 ( 0.000 0.000 0.000) 0.000 18.954 ( 0.000 0.000 0.000) 0.000 19.611 ( 0.000 0.000 0.000) 0.000 19.932 ( 0.000 0.000 0.000) 0.000 20.157 ( 0.000 0.000 0.000) 0.000 20.157 ( 0.000 0.000 0.000) 0.000 20.176 ( 0.000 0.000 0.000) 0.000 20.176 ( 0.000 0.000 0.000) 0.000 26.962 ( 0.000 0.000 0.000) 0.000 27.175 ( 0.000 0.000 0.000) 0.000 27.492 ( 0.000 0.000 0.000) 0.000 27.624 ( 0.000 0.000 0.000) 0.000 37.093 ( 0.000 0.000 0.000) 0.000 37.093 ( 0.000 0.000 0.000) 0.000 37.268 ( 0.000 0.000 0.000) 0.000 37.268 ( 0.000 0.000 0.000) 0.000 37.614 ( 0.000 0.000 0.000) 0.000 37.614 ( 0.000 0.000 0.000) 0.000 38.955 ( 0.000 0.000 0.000) 0.000 38.955 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.223 ( 4.893 2.825 11.139) 12.490 0.351 ( 15.565 8.987 1.356) 18.024 0.638 ( 25.490 14.717 4.966) 29.850 1.288 ( -4.257 -2.458 -3.550) 6.063 1.367 ( -0.441 -0.255 1.548) 1.630 1.416 ( -1.669 -0.963 0.318) 1.953 1.434 ( 0.261 0.151 0.498) 0.582 1.695 ( -1.406 -0.811 -0.318) 1.654 1.800 ( -3.522 -2.033 -1.246) 4.253 1.811 ( -2.487 -1.436 -0.632) 2.940 1.898 ( -0.435 -0.251 -0.779) 0.927 2.153 ( -4.479 -2.586 0.269) 5.179 2.227 ( -7.984 -4.610 1.591) 9.356 2.313 ( -2.476 -1.430 1.147) 3.081 2.424 ( 2.701 1.559 0.205) 3.125 2.467 ( -1.680 -0.970 -3.355) 3.875 2.579 ( 7.815 4.512 1.025) 9.082 3.036 ( -0.491 -0.283 0.495) 0.752 3.125 ( 11.054 6.382 0.144) 12.765 4.197 ( -31.734 -18.321 40.891) 54.907 4.799 ( -1.436 -0.829 -3.149) 3.559 5.007 ( 6.453 3.726 -2.946) 8.012 5.013 ( 3.866 2.232 10.478) 11.390 5.332 ( 3.459 1.997 -6.797) 7.884 5.397 ( 5.018 2.897 2.116) 6.169 6.031 ( -5.869 -3.388 -0.257) 6.782 6.113 ( -1.041 -0.601 4.846) 4.993 6.395 ( 1.017 0.587 -0.196) 1.191 6.566 ( -1.901 -1.098 -1.422) 2.616 6.682 ( -0.823 -0.475 1.745) 1.987 8.971 ( -4.527 -2.614 -1.611) 5.470 9.003 ( -2.455 -1.417 1.154) 3.060 9.312 ( 10.603 6.121 -4.546) 13.059 9.347 ( 11.333 6.543 2.942) 13.413 10.321 ( -2.618 -1.511 -0.779) 3.121 10.695 ( -12.538 -7.239 -0.386) 14.483 10.765 ( -6.720 -3.880 -0.229) 7.763 10.976 ( -0.837 -0.483 -18.947) 18.971 12.448 ( 12.372 7.143 0.210) 14.288 13.360 ( 3.714 2.144 -1.097) 4.427 13.822 ( -3.256 -1.880 0.267) 3.769 14.011 ( -3.858 -2.227 0.950) 4.555 18.673 ( -5.569 -3.215 11.450) 13.132 18.861 ( 3.712 2.143 -0.165) 4.290 18.881 ( 4.961 2.864 0.100) 5.730 18.929 ( 0.494 0.285 -5.147) 5.178 18.998 ( 7.810 4.509 -0.414) 9.028 19.067 ( 3.707 2.141 0.717) 4.341 19.633 ( -0.168 -0.097 4.216) 4.220 19.919 ( -0.238 -0.137 -1.967) 1.986 20.085 ( -6.333 -3.657 0.064) 7.314 20.120 ( -3.462 -1.999 0.197) 4.003 20.154 ( -2.424 -1.399 0.291) 2.814 20.213 ( -4.358 -2.516 -2.220) 5.500 26.985 ( 1.990 1.149 0.430) 2.338 27.183 ( 0.632 0.365 0.212) 0.760 27.480 ( -0.745 -0.430 -0.720) 1.122 27.591 ( -2.886 -1.666 -0.109) 3.335 37.131 ( 3.697 2.134 -0.394) 4.287 37.259 ( 1.700 0.981 -3.909) 4.374 37.318 ( 2.109 1.218 -0.062) 2.436 37.338 ( 6.919 3.995 -1.432) 8.117 37.622 ( -1.740 -1.005 4.539) 4.964 38.843 ( -6.837 -3.947 -5.858) 9.830 38.940 ( -3.620 -2.090 5.136) 6.622 39.363 ( 30.114 17.386 -61.060) 70.267 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 5.675 3.276 9.836) 11.819 0.689 ( 15.042 8.684 0.477) 17.376 1.122 ( 13.439 7.759 3.161) 15.837 1.126 ( -6.293 -3.633 -4.838) 8.730 1.372 ( -1.654 -0.955 -0.803) 2.072 1.387 ( 0.097 0.056 2.963) 2.965 1.456 ( 1.092 0.630 1.143) 1.702 1.649 ( -2.192 -1.266 -0.527) 2.585 1.696 ( -4.115 -2.376 -1.555) 5.000 1.747 ( -3.344 -1.931 -1.098) 4.015 1.861 ( -0.770 -0.445 -0.987) 1.329 2.073 ( -2.825 -1.631 0.129) 3.265 2.100 ( -4.841 -2.795 1.392) 5.760 2.232 ( -5.656 -3.265 0.666) 6.565 2.443 ( 2.581 1.490 0.611) 3.043 2.548 ( 7.357 4.247 1.404) 8.610 2.749 ( 6.077 3.508 1.877) 7.263 3.003 ( -3.290 -1.899 -0.342) 3.814 3.363 ( 10.490 6.056 -1.604) 12.218 3.930 ( -20.879 -12.055 14.966) 28.377 4.779 ( 2.540 1.466 -1.376) 3.240 5.068 ( 3.596 2.076 -2.931) 5.083 5.245 ( 5.329 3.076 5.380) 8.173 5.332 ( 5.857 3.382 -7.999) 10.475 5.482 ( -0.298 -0.172 2.288) 2.314 5.869 ( -8.148 -4.704 -0.839) 9.446 6.162 ( -0.800 -0.462 7.660) 7.715 6.413 ( 0.998 0.576 -3.550) 3.733 6.516 ( 0.117 0.068 -0.329) 0.355 6.691 ( -1.386 -0.800 3.770) 4.096 8.919 ( 2.428 1.402 -2.828) 3.983 9.023 ( 0.948 0.547 4.069) 4.214 9.476 ( 10.860 6.270 -7.420) 14.571 9.642 ( 12.305 7.104 3.692) 14.680 10.250 ( -1.980 -1.143 -1.782) 2.899 10.347 ( -18.339 -10.588 0.451) 21.181 10.555 ( -11.528 -6.656 -1.135) 13.360 10.721 ( -9.523 -5.498 -6.263) 12.654 12.766 ( 15.777 9.109 0.781) 18.234 13.430 ( 2.759 1.593 -1.154) 3.389 13.732 ( -4.436 -2.561 -0.311) 5.132 13.915 ( -5.549 -3.203 0.427) 6.421 18.689 ( -2.958 -1.708 8.391) 9.060 18.864 ( 0.692 0.399 -7.863) 7.904 18.981 ( 6.733 3.887 -0.348) 7.782 19.020 ( 6.902 3.985 0.629) 7.994 19.188 ( 7.469 4.312 -0.531) 8.640 19.207 ( 12.129 7.003 -1.070) 14.047 19.688 ( -0.215 -0.124 6.264) 6.269 19.880 ( -0.581 -0.336 -3.647) 3.708 19.901 ( -10.809 -6.241 0.311) 12.485 20.008 ( -8.705 -5.026 0.973) 10.099 20.068 ( -5.428 -3.134 -1.567) 6.460 20.084 ( -4.248 -2.453 0.512) 4.932 27.053 ( 3.655 2.110 0.740) 4.285 27.204 ( 0.741 0.428 0.484) 0.983 27.444 ( -1.425 -0.823 -1.542) 2.255 27.511 ( -4.192 -2.420 0.103) 4.841 37.228 ( 5.246 3.029 -0.812) 6.112 37.268 ( 2.444 1.411 -2.321) 3.654 37.371 ( 3.899 2.251 -2.186) 5.005 37.499 ( 9.247 5.339 -4.949) 11.769 37.643 ( -2.350 -1.357 10.512) 10.856 38.566 ( -12.034 -6.948 -6.892) 15.511 38.940 ( -3.565 -2.058 10.451) 11.232 39.309 ( 10.036 5.794 -28.421) 30.693 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 6.411 3.702 8.087) 10.964 0.884 ( -3.875 -2.237 -5.897) 7.402 1.043 ( 11.165 6.446 -0.587) 12.906 1.242 ( -3.647 -2.106 1.644) 4.521 1.350 ( 0.797 0.460 -1.087) 1.425 1.391 ( -3.760 -2.171 1.775) 4.691 1.500 ( 2.412 1.393 0.870) 2.918 1.585 ( -3.642 -2.103 -1.313) 4.406 1.619 ( -0.847 -0.489 -1.005) 1.402 1.632 ( -3.720 -2.148 0.346) 4.310 1.927 ( 5.798 3.347 -0.305) 6.702 2.021 ( -2.662 -1.537 -0.161) 3.078 2.062 ( 0.373 0.215 -0.093) 0.440 2.116 ( -5.050 -2.916 0.514) 5.854 2.601 ( 9.481 5.474 1.953) 11.120 2.713 ( 3.850 2.223 2.248) 4.981 2.844 ( 0.034 0.020 2.135) 2.136 2.881 ( -5.068 -2.926 -3.350) 6.743 3.519 ( 8.128 4.693 -4.683) 10.489 3.672 ( -13.681 -7.899 7.590) 17.526 4.879 ( 5.581 3.222 2.824) 7.036 5.032 ( -3.082 -1.779 -5.346) 6.422 5.331 ( 6.570 3.793 -4.397) 8.769 5.435 ( -6.088 -3.515 3.185) 7.718 5.487 ( 7.571 4.371 3.059) 9.263 5.681 ( -7.911 -4.567 -2.141) 9.382 6.241 ( 0.474 0.274 7.546) 7.566 6.339 ( -1.490 -0.860 -6.253) 6.486 6.587 ( 5.282 3.050 -0.691) 6.138 6.675 ( -4.054 -2.341 2.895) 5.504 9.004 ( 7.469 4.312 -3.636) 9.359 9.075 ( -2.501 -1.444 5.305) 6.040 9.628 ( 11.792 6.808 -7.597) 15.592 9.817 ( -7.140 -4.122 3.667) 9.023 10.102 ( 1.338 0.773 4.008) 4.296 10.245 ( 5.249 3.031 -2.612) 6.600 10.296 ( -10.222 -5.901 -1.862) 11.949 10.444 ( -12.250 -7.073 -1.154) 14.192 13.103 ( 14.432 8.332 0.779) 16.683 13.367 ( -8.647 -4.992 -0.437) 9.994 13.702 ( 3.296 1.903 -1.344) 4.037 13.797 ( -5.882 -3.396 0.873) 6.848 18.729 ( -1.806 -1.042 8.403) 8.658 18.791 ( 1.115 0.644 -8.678) 8.773 19.109 ( 4.697 2.712 -0.564) 5.453 19.135 ( 1.933 1.116 0.915) 2.412 19.384 ( 11.748 6.783 -0.979) 13.601 19.477 ( 14.034 8.102 -1.396) 16.265 19.646 ( -12.668 -7.314 0.726) 14.645 19.757 ( -0.086 -0.050 6.252) 6.253 19.762 ( -12.897 -7.446 1.201) 14.941 19.828 ( -1.131 -0.653 -5.213) 5.374 19.987 ( -1.031 -0.595 -1.024) 1.570 20.004 ( -3.279 -1.893 0.773) 3.864 27.146 ( 4.007 2.313 0.520) 4.656 27.209 ( -1.317 -0.760 0.425) 1.579 27.404 ( 0.178 0.103 -1.857) 1.868 27.431 ( -3.398 -1.962 0.823) 4.009 37.305 ( 1.079 0.623 1.000) 1.598 37.305 ( 2.852 1.647 -1.817) 3.762 37.435 ( 5.493 3.172 -4.194) 7.604 37.512 ( -4.162 -2.403 1.859) 5.153 37.856 ( 11.309 6.529 7.017) 14.824 38.208 ( -14.015 -8.091 -6.668) 17.503 39.028 ( -1.292 -0.746 14.961) 15.035 39.181 ( 2.548 1.471 -19.296) 19.519 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 0.000 5.832 11.976) 13.321 0.487 ( -0.000 16.925 8.046) 18.740 0.638 ( -0.000 24.786 6.194) 25.548 1.275 ( 0.000 -2.975 -3.406) 4.523 1.366 ( -0.000 0.691 -0.022) 0.691 1.419 ( 0.000 -2.584 1.545) 3.011 1.428 ( 0.000 -2.182 -0.341) 2.208 1.691 ( 0.000 -1.553 -0.522) 1.638 1.788 ( 0.000 -2.453 -1.883) 3.092 1.800 ( 0.000 -2.918 -1.219) 3.162 1.907 ( -0.000 0.382 0.384) 0.541 2.158 ( 0.000 -5.658 0.566) 5.687 2.265 ( 0.000 -9.916 1.322) 10.004 2.288 ( 0.000 -4.907 -0.044) 4.908 2.421 ( -0.000 1.702 -0.517) 1.778 2.441 ( -0.000 3.327 1.115) 3.509 2.609 ( -0.000 6.583 0.780) 6.629 3.058 ( 0.000 1.017 1.800) 2.068 3.127 ( -0.000 12.152 0.384) 12.158 4.604 ( 0.000 -31.953 16.583) 36.000 4.791 ( -0.000 -1.649 -4.126) 4.443 4.890 ( 0.000 -2.064 -1.943) 2.835 5.118 ( 0.000 -6.751 15.293) 16.717 5.221 ( -0.000 -0.639 -6.915) 6.944 5.503 ( -0.000 8.610 4.887) 9.900 6.062 ( 0.000 -6.140 1.903) 6.428 6.138 ( 0.000 -2.749 5.256) 5.932 6.395 ( -0.000 1.205 -0.128) 1.212 6.604 ( 0.000 -4.228 -2.419) 4.871 6.657 ( 0.000 1.960 3.890) 4.356 8.940 ( 0.000 -7.451 -2.692) 7.922 9.015 ( 0.000 -1.336 1.010) 1.675 9.196 ( -0.000 8.921 -5.991) 10.746 9.375 ( -0.000 14.998 0.439) 15.005 10.372 ( 0.000 -1.466 2.150) 2.602 10.700 ( 0.000 -13.815 -0.079) 13.815 10.732 ( -0.000 3.935 -14.240) 14.774 10.763 ( -0.000 -2.577 -5.285) 5.879 12.457 ( -0.000 14.026 1.278) 14.084 13.338 ( -0.000 4.026 -2.377) 4.675 13.833 ( 0.000 -3.170 0.849) 3.282 14.023 ( 0.000 -4.920 0.532) 4.949 18.790 ( 0.000 -6.303 7.956) 10.150 18.849 ( -0.000 0.716 -6.231) 6.272 18.872 ( -0.000 4.244 -1.579) 4.528 18.906 ( -0.000 3.284 3.329) 4.676 18.999 ( -0.000 9.330 -0.322) 9.336 19.046 ( -0.000 0.908 0.218) 0.933 19.691 ( 0.000 -0.184 6.198) 6.201 19.887 ( -0.000 -0.342 -3.831) 3.846 20.096 ( 0.000 -6.982 0.720) 7.019 20.123 ( 0.000 -4.352 0.369) 4.367 20.158 ( 0.000 -2.795 0.515) 2.842 20.191 ( 0.000 -3.096 -2.054) 3.716 26.992 ( -0.000 2.245 0.822) 2.391 27.186 ( -0.000 0.670 0.329) 0.746 27.474 ( 0.000 -1.004 -0.707) 1.228 27.587 ( 0.000 -3.491 -0.344) 3.508 37.081 ( -0.000 1.306 -3.293) 3.543 37.178 ( -0.000 2.270 -4.283) 4.847 37.224 ( -0.000 5.418 -5.421) 7.664 37.452 ( -0.000 7.973 3.000) 8.519 37.725 ( 0.000 0.450 7.630) 7.643 38.669 ( -0.000 57.008 -50.057) 75.865 38.837 ( 0.000 -11.080 -1.138) 11.138 39.009 ( 0.000 -0.658 5.545) 5.584 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 1.039 4.906 11.467) 12.515 0.715 ( 1.521 18.061 5.041) 18.813 1.047 ( 12.353 14.417 4.846) 19.594 1.155 ( -5.978 -2.756 -3.665) 7.534 1.367 ( -1.233 -3.466 -1.241) 3.882 1.393 ( 1.363 0.039 1.330) 1.904 1.435 ( 2.003 -1.748 1.079) 2.869 1.657 ( -1.214 -2.004 -0.743) 2.458 1.719 ( -3.085 -1.321 -1.768) 3.793 1.752 ( -1.244 -1.654 -1.300) 2.444 1.901 ( -2.593 0.936 0.273) 2.770 2.095 ( -2.527 -3.844 0.023) 4.600 2.113 ( -3.396 -9.987 1.606) 10.670 2.283 ( -1.221 -6.682 -0.025) 6.793 2.392 ( 1.606 1.630 0.435) 2.330 2.535 ( 3.253 4.687 1.037) 5.799 2.713 ( 4.805 4.131 1.970) 6.635 3.068 ( -3.738 1.431 2.035) 4.490 3.295 ( 5.526 10.777 -0.705) 12.132 4.303 ( -21.089 -18.565 11.857) 30.496 4.706 ( 2.009 -0.562 -3.741) 4.283 4.942 ( 7.450 3.547 -8.648) 11.953 5.157 ( 3.237 -4.254 -5.908) 7.967 5.263 ( 4.630 0.473 8.441) 9.639 5.607 ( -3.535 11.095 2.449) 11.900 5.948 ( -7.251 -8.228 2.390) 11.224 6.199 ( 2.741 -4.253 5.950) 7.811 6.402 ( -1.323 2.368 -1.976) 3.356 6.511 ( -0.653 -3.551 -0.686) 3.675 6.740 ( 0.360 1.498 4.466) 4.725 8.860 ( 1.803 -2.771 -3.040) 4.491 9.059 ( 1.696 3.845 3.143) 5.248 9.285 ( 8.467 8.072 -8.257) 14.318 9.595 ( 8.352 14.032 0.759) 16.347 10.291 ( -6.837 -3.747 0.121) 7.797 10.460 ( -10.888 -15.532 0.421) 18.973 10.585 ( -4.162 -8.804 -5.233) 11.055 10.668 ( -0.612 -6.981 -4.714) 8.446 12.694 ( 8.773 15.686 1.681) 18.051 13.382 ( 3.746 4.346 -2.768) 6.370 13.774 ( -4.349 -4.217 0.877) 6.121 13.945 ( -3.137 -6.221 0.057) 6.967 18.768 ( 0.365 0.292 -8.265) 8.278 18.814 ( -2.437 -3.747 8.832) 9.899 18.942 ( 2.924 6.000 0.292) 6.681 19.005 ( 4.642 8.126 0.997) 9.412 19.099 ( 3.816 4.982 -1.357) 6.421 19.154 ( 6.192 10.655 -0.502) 12.334 19.758 ( -0.083 -0.197 6.267) 6.271 19.831 ( -0.201 -0.641 -5.362) 5.404 20.002 ( -6.311 -7.256 0.482) 9.628 20.031 ( -2.152 -7.509 0.693) 7.842 20.088 ( -4.224 -6.832 -0.540) 8.051 20.117 ( -3.298 -4.187 0.510) 5.354 27.043 ( 1.876 3.149 1.097) 3.826 27.203 ( 0.684 0.776 0.519) 1.157 27.442 ( -1.421 -1.282 -1.214) 2.267 27.528 ( -1.923 -4.437 -0.339) 4.848 37.110 ( 6.384 -0.166 -3.484) 7.275 37.223 ( 7.659 1.298 -4.443) 8.949 37.259 ( 2.118 9.262 -3.979) 10.301 37.515 ( -3.707 9.366 1.004) 10.123 37.798 ( -1.922 -0.068 10.330) 10.508 38.567 ( -7.117 -5.212 -8.920) 12.545 38.872 ( 15.019 13.400 -23.586) 31.007 39.066 ( -0.968 -0.309 8.237) 8.300 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 2.334 4.704 9.746) 11.071 0.927 ( -5.122 5.127 -1.106) 7.331 1.005 ( 1.550 7.313 -0.041) 7.475 1.287 ( 1.441 3.205 2.855) 4.528 1.317 ( 0.869 -2.184 -1.741) 2.925 1.434 ( -0.251 -1.099 2.218) 2.488 1.476 ( 2.768 0.741 0.397) 2.893 1.599 ( -2.281 -2.284 -1.142) 3.424 1.646 ( -3.377 0.584 -1.619) 3.790 1.685 ( -5.051 -2.024 -0.391) 5.455 1.877 ( 1.775 1.252 0.669) 2.273 2.027 ( 0.308 -3.728 0.489) 3.773 2.038 ( -0.929 -3.189 -0.886) 3.438 2.164 ( -5.026 -5.232 -0.326) 7.263 2.513 ( 8.763 2.638 1.275) 9.239 2.677 ( 6.184 5.049 1.182) 8.071 2.828 ( 3.253 -1.061 2.432) 4.198 2.987 ( -9.335 0.744 0.512) 9.378 3.436 ( 3.852 7.438 -3.020) 8.904 3.943 ( -18.962 -9.306 6.838) 22.202 4.781 ( 9.163 0.304 0.094) 9.169 4.942 ( 1.974 -0.043 -9.779) 9.977 5.164 ( 9.044 -0.789 -4.665) 10.207 5.411 ( 3.374 1.422 3.319) 4.942 5.639 ( -6.131 7.626 3.638) 10.440 5.761 ( -8.824 -9.072 2.544) 12.909 6.249 ( 2.174 -3.690 -0.258) 4.290 6.334 ( -2.552 -2.135 1.438) 3.625 6.546 ( 3.504 3.057 -0.465) 4.673 6.770 ( -4.191 0.867 3.566) 5.571 8.910 ( 6.595 4.560 -2.368) 8.360 9.172 ( -0.329 4.463 4.958) 6.679 9.416 ( 10.767 7.952 -9.079) 16.174 9.863 ( 6.513 9.217 0.759) 11.311 10.100 ( -3.973 -13.234 1.044) 13.857 10.211 ( -5.770 -4.215 0.529) 7.165 10.349 ( -7.934 -8.953 -3.448) 12.449 10.505 ( -5.798 -8.881 -1.523) 10.715 13.016 ( 10.934 14.179 1.555) 17.972 13.443 ( -0.441 3.501 -1.834) 3.977 13.656 ( -3.032 -4.990 -0.025) 5.839 13.827 ( -3.506 -7.293 0.144) 8.093 18.692 ( 0.686 0.384 -7.549) 7.590 18.846 ( -2.281 -2.062 9.125) 9.629 19.074 ( 4.777 6.900 -0.033) 8.392 19.168 ( 0.681 8.825 0.072) 8.851 19.232 ( 11.668 4.626 -0.655) 12.568 19.370 ( 8.961 11.508 -1.369) 14.649 19.745 ( -3.158 -3.771 -4.275) 6.517 19.801 ( -7.668 -3.644 -0.496) 8.504 19.820 ( -0.976 -0.922 4.328) 4.532 19.906 ( -9.807 -6.999 0.588) 12.063 19.946 ( 0.172 -7.709 0.077) 7.711 20.021 ( -3.200 -5.844 0.752) 6.705 27.126 ( 2.839 3.386 0.962) 4.522 27.227 ( 0.096 0.507 0.938) 1.070 27.384 ( -1.479 -1.331 -1.971) 2.800 27.452 ( -1.938 -3.995 0.147) 4.442 37.195 ( 7.598 0.775 -2.302) 7.977 37.306 ( 6.238 -0.781 -3.153) 7.033 37.350 ( 2.142 10.386 -3.236) 11.088 37.544 ( -1.751 6.176 -1.203) 6.531 37.912 ( 1.261 0.625 12.912) 12.989 38.259 ( -11.144 -12.380 -3.811) 17.087 38.906 ( 7.837 5.630 -20.145) 22.337 39.171 ( 1.077 0.837 11.045) 11.129 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -10.274 -2.257 -4.334) 11.377 0.944 ( 3.142 5.272 8.183) 10.229 1.204 ( 2.987 7.159 -0.025) 7.757 1.228 ( -12.097 -1.363 1.555) 12.273 1.325 ( 3.703 -0.021 -1.880) 4.153 1.381 ( -2.642 -1.309 1.615) 3.362 1.514 ( -2.997 -1.780 -1.754) 3.903 1.555 ( 3.342 1.353 0.636) 3.661 1.598 ( 0.787 0.478 -0.942) 1.317 1.641 ( -0.222 1.419 1.347) 1.969 1.968 ( -0.188 -1.946 -0.336) 1.984 1.976 ( 1.779 -0.475 0.037) 1.842 2.047 ( 3.125 -0.686 -0.730) 3.281 2.058 ( -0.161 -2.734 -0.060) 2.739 2.660 ( 0.028 -0.911 -2.179) 2.362 2.724 ( -2.430 -2.665 1.649) 3.966 2.822 ( -4.437 1.405 -2.165) 5.133 2.910 ( 1.501 1.359 3.237) 3.818 3.522 ( 5.217 6.833 -4.538) 9.721 3.698 ( -12.329 -3.331 4.246) 13.458 4.836 ( -0.615 -4.704 -5.341) 7.144 4.962 ( 10.555 0.239 1.241) 10.631 5.300 ( 10.802 4.163 -4.250) 12.332 5.414 ( -5.532 -0.814 0.363) 5.603 5.572 ( -7.735 -6.447 1.513) 10.182 5.703 ( 0.198 4.374 6.889) 8.163 6.160 ( -1.192 -2.880 -7.169) 7.818 6.383 ( 2.240 -1.359 6.461) 6.972 6.615 ( 2.660 3.385 -2.864) 5.170 6.695 ( -8.157 -0.324 1.559) 8.311 9.028 ( 2.113 7.636 -3.894) 8.828 9.152 ( -9.381 -2.658 3.830) 10.475 9.622 ( 17.268 7.443 -5.285) 19.532 9.825 ( -8.694 -4.794 6.410) 11.817 10.087 ( -8.169 -6.815 -3.591) 11.228 10.162 ( 8.208 -1.146 0.824) 8.328 10.254 ( 7.182 -1.173 -2.851) 7.815 10.360 ( 1.271 -0.735 2.691) 3.066 13.291 ( -14.899 -1.992 -0.367) 15.036 13.311 ( 8.354 11.454 0.825) 14.201 13.685 ( 8.001 -0.473 -1.053) 8.083 13.713 ( -2.056 -7.603 0.618) 7.901 18.635 ( 0.898 0.376 -5.916) 5.996 18.897 ( -1.462 -1.024 8.072) 8.267 19.174 ( -1.245 5.635 -0.694) 5.813 19.192 ( -3.836 3.152 0.320) 4.975 19.487 ( 8.953 3.663 -0.288) 9.678 19.509 ( -5.827 -6.166 1.048) 8.549 19.622 ( 5.972 6.562 -2.153) 9.130 19.672 ( -7.735 -1.076 -0.209) 7.813 19.695 ( -2.916 -0.087 -4.507) 5.368 19.867 ( 0.639 -0.432 3.453) 3.538 19.925 ( 4.365 -3.821 -0.319) 5.810 19.952 ( 1.039 -5.825 1.198) 6.037 27.196 ( 1.204 1.747 0.116) 2.125 27.199 ( -4.252 -0.844 0.268) 4.343 27.372 ( 3.425 0.229 -1.278) 3.663 27.413 ( 0.127 -1.883 1.038) 2.153 37.283 ( 2.583 0.583 -1.569) 3.078 37.333 ( 1.806 -1.123 0.717) 2.244 37.447 ( 3.276 9.317 -3.691) 10.543 37.528 ( -3.890 1.313 0.092) 4.106 37.913 ( -10.389 -12.460 -2.545) 16.421 38.165 ( 8.062 2.921 12.620) 15.258 38.823 ( 4.039 1.999 -17.026) 17.612 39.349 ( 3.294 1.551 12.438) 12.960 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -10.601 -1.711 -3.907) 11.427 0.951 ( -19.025 -0.459 1.374) 19.080 1.134 ( 4.321 4.267 5.749) 8.362 1.214 ( -5.165 -0.885 -1.262) 5.390 1.324 ( 1.036 -2.274 -4.368) 5.032 1.375 ( -0.456 0.228 1.640) 1.718 1.442 ( -1.331 -2.046 -1.775) 3.018 1.619 ( 3.751 0.377 0.285) 3.781 1.686 ( 1.648 2.719 0.962) 3.322 1.702 ( 5.596 2.918 0.593) 6.339 1.897 ( -1.399 -0.546 1.578) 2.178 1.992 ( 2.147 -3.585 -1.675) 4.501 2.060 ( 2.124 0.542 0.150) 2.198 2.163 ( 6.819 2.894 -0.335) 7.415 2.473 ( -7.410 -3.239 -1.079) 8.159 2.642 ( -8.279 -0.540 -0.976) 8.354 2.777 ( -1.670 -2.393 -0.699) 3.001 2.992 ( 2.178 2.046 1.191) 3.217 3.527 ( -11.658 -1.885 1.612) 11.919 3.646 ( 9.665 5.375 -6.118) 12.639 4.759 ( 0.951 -3.580 -1.229) 3.903 5.093 ( 3.294 1.886 -1.553) 4.101 5.271 ( -8.449 -6.435 1.864) 10.783 5.441 ( 0.279 -5.469 7.520) 9.302 5.473 ( 1.456 8.295 -7.134) 11.037 5.836 ( 3.111 2.626 5.836) 7.115 6.049 ( 1.192 -2.187 -7.436) 7.842 6.483 ( 1.437 1.153 5.407) 5.712 6.557 ( -6.917 -1.224 0.285) 7.030 6.628 ( 0.773 1.080 -4.607) 4.795 9.001 ( -6.369 -2.969 1.896) 7.278 9.014 ( -3.794 2.603 -3.238) 5.626 9.682 ( -12.650 -4.195 6.137) 14.673 9.774 ( -11.676 1.150 -4.107) 12.431 10.054 ( 23.167 2.127 -1.570) 23.318 10.230 ( 2.880 -2.975 1.643) 4.454 10.391 ( 14.485 2.438 -0.244) 14.691 10.600 ( 14.902 3.671 1.993) 15.476 12.987 ( -18.521 -2.845 -0.245) 18.740 13.474 ( -0.596 4.691 0.105) 4.730 13.669 ( 4.345 -3.333 0.693) 5.520 13.817 ( 8.345 0.672 -0.382) 8.381 18.600 ( 0.928 0.283 -3.852) 3.972 18.943 ( -1.041 -0.548 4.906) 5.045 19.080 ( -8.367 -0.899 0.353) 8.423 19.153 ( -8.789 4.509 -0.704) 9.903 19.264 ( -8.870 -7.675 0.931) 11.767 19.403 ( -14.595 -2.565 0.406) 14.824 19.627 ( -0.025 0.099 -4.150) 4.151 19.768 ( 12.588 5.188 -0.008) 13.615 19.866 ( 9.443 5.696 -0.958) 11.069 19.917 ( 2.082 0.514 1.736) 2.759 19.972 ( 7.214 -3.859 0.790) 8.219 20.005 ( 6.502 -0.616 0.079) 6.532 27.105 ( -5.185 -0.967 -0.275) 5.282 27.208 ( -0.505 0.036 -0.242) 0.561 27.438 ( 1.798 0.077 0.975) 2.047 27.444 ( 5.342 0.724 -0.294) 5.398 37.250 ( -2.827 -2.310 0.165) 3.654 37.354 ( -2.028 2.922 -0.195) 3.562 37.459 ( -5.705 -1.583 2.238) 6.330 37.538 ( 2.909 6.338 -3.466) 7.788 37.634 ( -9.374 -8.851 -0.083) 12.892 38.485 ( 12.288 1.823 9.718) 15.772 38.755 ( 6.426 1.912 -12.390) 14.088 39.556 ( 4.079 0.883 12.122) 12.820 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( -10.153 -0.000 0.000) 10.153 0.639 ( -20.329 -0.000 0.000) 20.329 0.961 ( -22.588 -0.000 0.000) 22.588 1.287 ( 4.193 0.000 -0.000) 4.193 1.292 ( 3.005 0.000 -0.000) 3.005 1.393 ( 1.263 0.000 -0.000) 1.263 1.425 ( 0.823 0.000 -0.000) 0.823 1.670 ( 2.352 0.000 -0.000) 2.352 1.747 ( 4.182 0.000 -0.000) 4.182 1.772 ( 2.849 0.000 -0.000) 2.849 1.921 ( -1.373 -0.000 0.000) 1.373 2.056 ( 10.966 0.000 -0.000) 10.966 2.099 ( 2.881 0.000 -0.000) 2.881 2.284 ( 6.044 0.000 -0.000) 6.044 2.394 ( -2.247 -0.000 0.000) 2.247 2.535 ( -3.124 -0.000 0.000) 3.124 2.677 ( -7.426 -0.000 0.000) 7.426 3.030 ( 0.794 0.000 -0.000) 0.794 3.313 ( -14.211 -0.000 0.000) 14.211 3.779 ( 9.650 0.000 -0.000) 9.650 4.775 ( 3.126 0.000 -0.000) 3.126 5.061 ( -6.670 -0.000 0.000) 6.670 5.106 ( -7.769 -0.000 0.000) 7.769 5.423 ( -2.974 -0.000 0.000) 2.974 5.476 ( -4.374 -0.000 0.000) 4.374 5.966 ( 6.251 0.000 -0.000) 6.251 6.026 ( 3.261 0.000 -0.000) 3.261 6.435 ( -4.772 -0.000 0.000) 4.772 6.584 ( -0.156 -0.000 0.000) 0.156 6.609 ( 4.304 0.000 -0.000) 4.304 8.954 ( 0.190 0.000 -0.000) 0.190 8.961 ( -0.457 -0.000 0.000) 0.457 9.475 ( -13.243 -0.000 0.000) 13.243 9.537 ( -13.975 -0.000 0.000) 13.975 10.288 ( 3.734 0.000 -0.000) 3.734 10.448 ( 21.872 0.000 -0.000) 21.872 10.628 ( 12.356 0.000 -0.000) 12.356 10.890 ( 16.428 0.000 -0.000) 16.428 12.672 ( -18.111 -0.000 0.000) 18.111 13.429 ( -4.834 -0.000 0.000) 4.834 13.759 ( 5.589 0.000 -0.000) 5.589 13.938 ( 6.243 0.000 -0.000) 6.243 18.590 ( 0.687 0.000 -0.000) 0.687 18.927 ( -4.958 -0.000 0.000) 4.958 18.975 ( -2.642 -0.000 0.000) 2.642 18.994 ( -10.243 -0.000 0.000) 10.243 19.128 ( -5.841 -0.000 0.000) 5.841 19.163 ( -13.527 -0.000 0.000) 13.527 19.605 ( 0.271 0.000 -0.000) 0.271 19.922 ( 1.313 0.000 -0.000) 1.313 19.995 ( 9.023 0.000 -0.000) 9.023 20.019 ( 7.378 0.000 -0.000) 7.378 20.100 ( 5.053 0.000 -0.000) 5.053 20.118 ( 9.601 0.000 -0.000) 9.601 27.025 ( -3.836 -0.000 0.000) 3.836 27.193 ( -0.881 -0.000 0.000) 0.881 27.471 ( 1.347 0.000 -0.000) 1.347 27.533 ( 5.028 0.000 -0.000) 5.028 37.179 ( -4.049 -0.000 0.000) 4.049 37.322 ( -3.433 -0.000 0.000) 3.433 37.371 ( -5.890 -0.000 0.000) 5.890 37.445 ( -7.490 -0.000 0.000) 7.490 37.590 ( 1.497 0.000 -0.000) 1.497 38.750 ( 11.167 0.000 -0.000) 11.167 38.811 ( 7.971 0.000 -0.000) 7.971 39.724 ( 5.015 0.000 -0.000) 5.015 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 0.000 5.070 9.128) 10.441 0.958 ( -0.000 16.100 6.614) 17.406 1.132 ( -0.000 9.405 2.973) 9.863 1.156 ( -0.000 2.560 -0.601) 2.630 1.319 ( 0.000 -4.272 -2.797) 5.106 1.386 ( -0.000 1.597 -0.179) 1.607 1.420 ( 0.000 -1.746 2.733) 3.243 1.636 ( 0.000 -2.287 -1.001) 2.496 1.724 ( 0.000 -2.516 -0.814) 2.645 1.728 ( -0.000 1.145 -2.436) 2.692 1.931 ( 0.000 0.047 0.642) 0.644 2.058 ( 0.000 -5.430 -0.028) 5.430 2.106 ( 0.000 -9.548 1.432) 9.655 2.165 ( 0.000 -7.648 -0.090) 7.649 2.437 ( -0.000 0.849 0.746) 1.130 2.534 ( -0.000 3.059 1.153) 3.270 2.720 ( -0.000 2.879 0.306) 2.895 3.159 ( -0.000 3.275 3.202) 4.581 3.360 ( -0.000 11.666 -0.191) 11.667 4.447 ( 0.000 -14.699 9.389) 17.442 4.624 ( -0.000 -2.928 -6.439) 7.074 4.783 ( -0.000 2.312 -8.102) 8.425 5.020 ( -0.000 -4.072 -6.647) 7.795 5.334 ( -0.000 5.696 5.559) 7.959 5.768 ( -0.000 10.295 2.291) 10.547 5.961 ( 0.000 -10.468 3.008) 10.891 6.171 ( 0.000 -6.149 4.447) 7.588 6.429 ( 0.000 -8.209 -2.395) 8.552 6.445 ( -0.000 4.353 0.323) 4.365 6.819 ( 0.000 3.840 5.279) 6.528 8.752 ( 0.000 -4.624 -3.992) 6.109 9.133 ( -0.000 8.298 3.874) 9.157 9.241 ( -0.000 13.124 -6.983) 14.866 9.674 ( -0.000 16.765 -0.368) 16.769 10.272 ( 0.000 -18.539 0.057) 18.540 10.420 ( 0.000 -10.046 -8.391) 13.089 10.471 ( 0.000 -6.025 2.296) 6.448 10.556 ( 0.000 -11.702 -1.313) 11.775 12.807 ( -0.000 18.133 2.287) 18.277 13.351 ( -0.000 3.660 -3.157) 4.833 13.792 ( 0.000 -3.238 1.237) 3.466 13.897 ( 0.000 -8.677 -0.701) 8.705 18.681 ( -0.000 0.380 -7.454) 7.464 18.887 ( 0.000 -0.621 6.586) 6.615 18.999 ( -0.000 8.247 0.296) 8.252 19.010 ( 0.000 -0.330 2.604) 2.625 19.148 ( -0.000 12.197 -1.122) 12.248 19.209 ( -0.000 14.011 -0.822) 14.035 19.762 ( -0.000 -0.802 -6.406) 6.456 19.819 ( 0.000 -0.171 5.197) 5.200 19.939 ( 0.000 -12.157 1.328) 12.229 19.986 ( 0.000 -11.429 0.356) 11.434 20.086 ( 0.000 -4.414 -0.420) 4.434 20.099 ( 0.000 -4.785 0.689) 4.834 27.075 ( -0.000 4.006 1.318) 4.217 27.209 ( -0.000 0.835 0.382) 0.918 27.433 ( 0.000 -1.317 -0.850) 1.568 27.488 ( 0.000 -5.690 -0.677) 5.730 36.998 ( -0.000 0.144 -4.296) 4.299 37.157 ( -0.000 3.279 -2.759) 4.285 37.304 ( -0.000 13.282 -3.569) 13.753 37.665 ( -0.000 7.266 2.839) 7.801 37.893 ( 0.000 -0.522 6.991) 7.010 38.522 ( 0.000 -18.209 -1.977) 18.316 38.626 ( -0.000 20.715 -20.069) 28.842 39.156 ( 0.000 0.191 7.656) 7.658 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 1.612 3.877 7.299) 8.421 1.042 ( -7.010 -1.499 -1.873) 7.409 1.139 ( -1.315 13.220 4.629) 14.069 1.244 ( 1.629 -2.622 -2.018) 3.688 1.341 ( 1.095 6.929 2.513) 7.451 1.430 ( 2.956 1.705 0.337) 3.429 1.454 ( 1.329 0.204 2.528) 2.863 1.593 ( -1.283 -2.225 -1.436) 2.943 1.678 ( -2.298 -0.087 -1.652) 2.832 1.709 ( -0.342 -0.252 -1.216) 1.288 1.917 ( -3.154 -0.477 0.177) 3.195 1.970 ( -1.583 -7.335 0.900) 7.558 2.015 ( -0.342 -3.806 -0.409) 3.843 2.141 ( 0.843 -7.644 -0.224) 7.694 2.453 ( 1.752 3.531 1.061) 4.082 2.636 ( 5.760 3.658 0.824) 6.873 2.769 ( 4.355 -1.484 0.680) 4.650 3.161 ( -7.309 2.472 2.098) 7.996 3.459 ( 0.568 8.327 -0.824) 8.387 4.223 ( -18.080 -8.056 4.443) 20.286 4.633 ( 7.708 -1.696 -0.524) 7.909 4.783 ( 5.474 1.810 -9.556) 11.160 4.963 ( 6.388 -4.121 -3.876) 8.533 5.456 ( 0.845 8.089 2.351) 8.466 5.830 ( -6.484 -7.261 1.543) 9.856 5.836 ( -4.896 3.431 4.220) 7.318 6.168 ( 1.247 -4.756 -0.788) 4.979 6.327 ( 0.321 -6.581 0.539) 6.611 6.519 ( 2.895 3.604 0.244) 4.629 6.888 ( -2.772 2.811 3.928) 5.569 8.763 ( 10.204 -0.994 -2.508) 10.555 9.269 ( -0.255 10.421 0.858) 10.459 9.340 ( 2.969 15.155 -2.837) 15.701 9.866 ( 5.070 14.387 -1.323) 15.311 10.020 ( -4.389 -20.830 0.634) 21.296 10.209 ( -2.952 -12.224 -4.746) 13.441 10.388 ( -6.842 -6.217 1.261) 9.331 10.443 ( -0.676 -9.358 -0.849) 9.420 13.046 ( 5.802 16.481 2.157) 17.605 13.390 ( 4.914 2.833 -2.531) 6.211 13.723 ( -6.641 -3.285 0.968) 7.472 13.784 ( -1.760 -9.821 -0.852) 10.014 18.616 ( 0.328 0.302 -5.485) 5.503 18.949 ( -1.186 -1.591 7.586) 7.841 19.066 ( 4.486 4.819 0.133) 6.586 19.122 ( 5.341 5.627 -0.195) 7.761 19.268 ( 0.871 13.742 -0.155) 13.771 19.365 ( 3.924 13.193 -1.322) 13.827 19.681 ( -0.384 -1.229 -6.103) 6.238 19.831 ( -0.520 -11.866 0.893) 11.911 19.851 ( -2.167 -11.057 0.799) 11.296 19.870 ( -0.649 -1.652 3.291) 3.739 19.978 ( -6.303 -4.731 0.325) 7.888 20.042 ( -3.580 -4.508 0.435) 5.773 27.140 ( 1.292 4.248 1.201) 4.600 27.230 ( 1.161 0.784 0.535) 1.499 27.391 ( -2.551 -1.355 -1.022) 3.064 27.423 ( -0.334 -5.353 -0.558) 5.393 37.030 ( 8.279 0.036 -2.936) 8.784 37.187 ( 3.432 2.177 -2.392) 4.716 37.415 ( 0.915 14.781 -2.432) 15.008 37.680 ( -6.605 5.428 1.089) 8.618 37.986 ( 2.832 -3.912 7.124) 8.606 38.271 ( -6.591 -13.686 0.342) 15.194 38.652 ( 5.516 8.173 -15.297) 18.199 39.252 ( 1.790 0.914 7.093) 7.372 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -10.468 -0.953 -1.539) 10.623 1.030 ( 2.700 4.227 6.747) 8.407 1.211 ( 3.585 -3.077 -3.672) 5.984 1.295 ( -1.206 10.798 2.471) 11.142 1.383 ( -3.295 1.561 1.899) 4.111 1.448 ( -4.582 -1.596 1.112) 4.978 1.506 ( 2.836 0.584 -0.286) 2.910 1.525 ( -1.105 -2.119 -1.393) 2.766 1.616 ( -4.398 0.401 -1.334) 4.613 1.668 ( -1.099 -0.688 0.767) 1.506 1.907 ( 3.625 0.919 0.107) 3.741 1.948 ( 2.080 -2.949 -0.726) 3.682 1.991 ( 0.641 -0.839 -0.074) 1.058 2.045 ( -2.893 -5.309 -0.377) 6.058 2.577 ( 7.598 2.811 0.295) 8.107 2.716 ( 0.171 -1.438 -0.794) 1.651 2.864 ( 6.745 0.237 2.005) 7.041 3.017 ( -13.378 0.671 0.193) 13.396 3.510 ( 0.212 4.591 -1.178) 4.745 3.930 ( -15.720 -2.696 2.217) 16.102 4.742 ( 1.541 -2.851 -3.366) 4.673 4.785 ( 10.631 0.284 -0.805) 10.666 5.083 ( 13.334 0.450 -2.301) 13.538 5.523 ( -3.970 8.792 -1.888) 9.830 5.645 ( -7.612 -11.036 3.904) 13.963 5.850 ( -3.681 4.115 5.630) 7.886 6.076 ( -1.857 -3.543 -6.300) 7.463 6.359 ( 4.790 -2.700 3.003) 6.265 6.587 ( 2.023 2.338 -0.819) 3.199 6.848 ( -7.639 0.778 1.543) 7.832 8.987 ( 13.989 5.149 -0.155) 14.908 9.282 ( -5.646 1.084 -1.525) 5.948 9.456 ( -0.762 7.901 -1.355) 8.053 9.865 ( 5.612 -6.347 4.036) 9.384 10.043 ( 1.797 -7.946 -4.670) 9.390 10.091 ( 5.826 6.060 -0.764) 8.441 10.214 ( -11.134 -0.926 0.668) 11.192 10.329 ( -0.092 -8.430 0.472) 8.443 13.312 ( 7.529 12.713 1.290) 14.831 13.483 ( -0.125 5.014 -1.723) 5.303 13.561 ( -4.442 -5.865 0.888) 7.411 13.655 ( -1.703 -9.753 -0.533) 9.915 18.579 ( 0.484 0.159 -2.963) 3.007 18.985 ( -1.471 -0.869 5.118) 5.395 19.207 ( 5.228 5.467 -0.048) 7.565 19.243 ( 3.628 3.166 -0.585) 4.851 19.416 ( 2.616 10.659 0.875) 11.010 19.498 ( 2.056 2.168 -1.162) 3.206 19.598 ( -1.022 -1.576 -3.740) 4.186 19.712 ( -4.350 -0.439 -0.366) 4.387 19.752 ( 1.956 -7.579 -0.380) 7.836 19.837 ( -2.579 -5.701 1.282) 6.387 19.895 ( -3.265 -0.378 1.238) 3.512 19.925 ( -3.527 -4.227 0.768) 5.559 27.202 ( 0.761 2.464 0.432) 2.615 27.264 ( -0.922 0.795 1.401) 1.856 27.318 ( -1.042 -1.210 -1.809) 2.413 27.385 ( 1.220 -2.841 0.080) 3.093 37.176 ( 10.886 0.893 -1.018) 10.970 37.238 ( 4.236 -0.273 -1.622) 4.544 37.526 ( -1.379 12.411 -0.804) 12.513 37.618 ( -5.665 2.856 -0.330) 6.353 37.890 ( -5.755 -14.240 -1.031) 15.394 38.266 ( 2.588 -0.529 13.888) 14.137 38.594 ( 2.799 2.491 -15.835) 16.272 39.385 ( 4.968 1.159 5.159) 7.256 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -12.001 -0.000 0.000) 12.001 1.163 ( 2.481 0.000 -0.000) 2.481 1.188 ( -0.951 -0.000 0.000) 0.951 1.256 ( -10.140 -0.000 0.000) 10.140 1.308 ( -5.635 -0.000 0.000) 5.635 1.423 ( -1.070 -0.000 0.000) 1.070 1.438 ( -3.119 -0.000 0.000) 3.119 1.549 ( 3.661 0.000 -0.000) 3.661 1.621 ( 5.384 0.000 -0.000) 5.384 1.697 ( 1.280 0.000 -0.000) 1.280 1.916 ( -2.303 -0.000 0.000) 2.303 1.954 ( 0.710 0.000 -0.000) 0.710 2.017 ( 2.858 0.000 -0.000) 2.858 2.058 ( 6.942 0.000 -0.000) 6.942 2.609 ( -9.815 -0.000 0.000) 9.815 2.720 ( 6.439 0.000 -0.000) 6.439 2.797 ( -12.210 -0.000 0.000) 12.210 2.970 ( 3.547 0.000 -0.000) 3.547 3.547 ( 3.272 0.000 -0.000) 3.272 3.716 ( -11.915 -0.000 0.000) 11.915 4.715 ( 0.492 0.000 -0.000) 0.492 4.966 ( 10.902 0.000 -0.000) 10.902 5.298 ( 13.449 0.000 -0.000) 13.449 5.419 ( -10.577 -0.000 0.000) 10.577 5.523 ( -4.470 -0.000 0.000) 4.470 5.927 ( 1.834 0.000 -0.000) 1.834 5.941 ( -3.518 -0.000 0.000) 3.518 6.451 ( 5.353 0.000 -0.000) 5.353 6.605 ( -0.156 -0.000 0.000) 0.156 6.713 ( -10.043 -0.000 0.000) 10.043 9.107 ( -4.736 -0.000 0.000) 4.736 9.116 ( -9.294 -0.000 0.000) 9.294 9.648 ( 22.698 0.000 -0.000) 22.698 9.912 ( -6.892 -0.000 0.000) 6.892 9.936 ( -12.886 -0.000 0.000) 12.886 10.149 ( 11.831 0.000 -0.000) 11.831 10.172 ( 4.506 0.000 -0.000) 4.506 10.409 ( 11.267 0.000 -0.000) 11.267 13.270 ( -17.696 -0.000 0.000) 17.696 13.528 ( 8.382 0.000 -0.000) 8.382 13.550 ( -2.705 -0.000 0.000) 2.705 13.666 ( 9.936 0.000 -0.000) 9.936 18.571 ( 0.512 0.000 -0.000) 0.512 18.988 ( -1.338 -0.000 0.000) 1.338 19.219 ( -7.528 -0.000 0.000) 7.528 19.275 ( -1.060 -0.000 0.000) 1.060 19.386 ( -11.127 -0.000 0.000) 11.127 19.553 ( -2.725 -0.000 0.000) 2.725 19.587 ( 11.751 0.000 -0.000) 11.751 19.653 ( -7.080 -0.000 0.000) 7.080 19.802 ( 7.528 0.000 -0.000) 7.528 19.803 ( 1.359 0.000 -0.000) 1.359 19.881 ( 7.531 0.000 -0.000) 7.531 19.921 ( 0.343 0.000 -0.000) 0.343 27.191 ( -6.120 -0.000 0.000) 6.120 27.214 ( -0.306 -0.000 0.000) 0.306 27.360 ( 4.980 0.000 -0.000) 4.980 27.408 ( 2.369 0.000 -0.000) 2.369 37.264 ( 0.634 0.000 -0.000) 0.634 37.333 ( 6.465 0.000 -0.000) 6.465 37.527 ( -3.755 -0.000 0.000) 3.755 37.588 ( -2.391 -0.000 0.000) 2.391 37.691 ( -7.122 -0.000 0.000) 7.122 38.463 ( 2.551 0.000 -0.000) 2.551 38.528 ( 9.043 0.000 -0.000) 9.043 39.521 ( 6.856 0.000 -0.000) 6.856 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 0.000 0.996 3.757) 3.887 1.081 ( 0.000 -0.495 -0.257) 0.558 1.163 ( 0.000 -2.699 -2.105) 3.423 1.323 ( -0.000 9.367 3.019) 9.841 1.417 ( -0.000 2.259 0.898) 2.430 1.434 ( -0.000 5.941 2.043) 6.282 1.479 ( 0.000 1.263 2.197) 2.534 1.565 ( 0.000 -2.460 -1.674) 2.975 1.651 ( 0.000 -3.472 -1.193) 3.671 1.711 ( -0.000 1.798 -1.855) 2.583 1.906 ( 0.000 -1.967 -0.099) 1.969 1.975 ( 0.000 -2.254 -0.121) 2.257 1.998 ( 0.000 -4.684 0.702) 4.736 2.039 ( 0.000 -4.762 0.012) 4.762 2.527 ( -0.000 4.938 1.955) 5.311 2.592 ( -0.000 1.099 0.566) 1.236 2.704 ( 0.000 -2.814 -1.321) 3.109 3.267 ( -0.000 1.697 1.519) 2.278 3.519 ( -0.000 5.110 -0.109) 5.111 4.464 ( -0.000 -1.624 -3.104) 3.503 4.471 ( 0.000 -5.994 9.681) 11.387 4.632 ( -0.000 3.066 -9.848) 10.315 4.836 ( 0.000 -2.953 -2.893) 4.134 5.561 ( -0.000 10.524 0.997) 10.571 5.805 ( 0.000 -11.842 1.902) 11.994 5.960 ( -0.000 6.400 0.661) 6.434 6.130 ( 0.000 -3.396 1.224) 3.609 6.241 ( 0.000 -6.251 -1.262) 6.377 6.531 ( -0.000 2.376 0.637) 2.459 6.975 ( -0.000 2.246 2.557) 3.404 8.618 ( 0.000 -1.868 -2.115) 2.821 9.422 ( -0.000 18.728 -3.964) 19.143 9.450 ( -0.000 12.433 5.265) 13.502 9.859 ( 0.000 -22.710 0.986) 22.732 9.916 ( -0.000 5.752 -4.722) 7.442 10.081 ( 0.000 -3.481 -1.590) 3.827 10.296 ( 0.000 -13.728 -0.499) 13.737 10.462 ( 0.000 -1.040 1.015) 1.453 13.164 ( -0.000 12.975 1.879) 13.110 13.342 ( -0.000 1.112 -1.415) 1.800 13.692 ( 0.000 -9.297 -1.213) 9.375 13.772 ( 0.000 -1.104 0.556) 1.236 18.570 ( -0.000 0.179 -2.879) 2.885 19.016 ( 0.000 -0.648 4.763) 4.807 19.046 ( -0.000 1.639 -0.113) 1.643 19.142 ( -0.000 4.923 0.201) 4.927 19.376 ( -0.000 11.990 -0.370) 11.996 19.457 ( -0.000 14.890 -1.339) 14.950 19.616 ( -0.000 -0.774 -4.238) 4.308 19.716 ( 0.000 -14.483 1.466) 14.557 19.759 ( 0.000 -11.942 0.326) 11.947 19.899 ( 0.000 0.084 1.978) 1.980 20.017 ( 0.000 -2.153 -0.069) 2.154 20.029 ( 0.000 -3.080 0.272) 3.092 27.184 ( -0.000 4.222 1.099) 4.362 27.227 ( -0.000 0.397 0.166) 0.431 27.365 ( 0.000 -5.015 -0.796) 5.078 27.399 ( 0.000 -0.634 -0.372) 0.735 36.932 ( -0.000 0.067 -1.681) 1.683 37.164 ( -0.000 1.543 -0.985) 1.831 37.532 ( -0.000 15.346 -1.530) 15.422 37.809 ( -0.000 2.815 1.309) 3.104 37.946 ( 0.000 -8.494 3.011) 9.012 38.180 ( 0.000 -9.447 -1.101) 9.511 38.580 ( -0.000 5.621 -6.197) 8.366 39.299 ( 0.000 0.520 3.664) 3.701 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -2.245 -0.000 0.000) 2.245 1.047 ( 0.261 0.000 -0.000) 0.261 1.134 ( -0.273 -0.000 0.000) 0.273 1.406 ( 2.887 0.000 -0.000) 2.887 1.425 ( -3.383 -0.000 0.000) 3.383 1.481 ( 0.818 0.000 -0.000) 0.818 1.482 ( -1.699 -0.000 0.000) 1.699 1.526 ( -1.630 -0.000 0.000) 1.630 1.654 ( 2.002 0.000 -0.000) 2.002 1.677 ( -2.556 -0.000 0.000) 2.556 1.903 ( 0.922 0.000 -0.000) 0.922 1.912 ( -4.152 -0.000 0.000) 4.152 1.976 ( 0.934 0.000 -0.000) 0.934 2.043 ( 0.131 0.000 -0.000) 0.131 2.523 ( 0.407 0.000 -0.000) 0.407 2.691 ( 1.722 0.000 -0.000) 1.722 2.731 ( 9.717 0.000 -0.000) 9.717 3.211 ( -8.750 -0.000 0.000) 8.750 3.536 ( -0.743 -0.000 0.000) 0.743 4.199 ( -17.692 -0.000 0.000) 17.692 4.633 ( 6.955 0.000 -0.000) 6.955 4.663 ( 6.192 0.000 -0.000) 6.192 4.875 ( 9.307 0.000 -0.000) 9.307 5.627 ( -1.398 -0.000 0.000) 1.398 5.696 ( -5.219 -0.000 0.000) 5.219 5.968 ( -3.049 -0.000 0.000) 3.049 6.064 ( -4.403 -0.000 0.000) 4.403 6.269 ( 5.808 0.000 -0.000) 5.808 6.563 ( 1.862 0.000 -0.000) 1.862 6.963 ( -4.519 -0.000 0.000) 4.519 8.724 ( 14.968 0.000 -0.000) 14.968 9.416 ( -7.939 -0.000 0.000) 7.939 9.628 ( -9.656 -0.000 0.000) 9.656 9.688 ( 10.388 0.000 -0.000) 10.388 9.902 ( 3.936 0.000 -0.000) 3.936 10.120 ( -0.636 -0.000 0.000) 0.636 10.222 ( 3.216 0.000 -0.000) 3.216 10.395 ( -8.135 -0.000 0.000) 8.135 13.286 ( 5.084 0.000 -0.000) 5.084 13.387 ( 5.753 0.000 -0.000) 5.753 13.617 ( -1.786 -0.000 0.000) 1.786 13.708 ( -7.652 -0.000 0.000) 7.652 18.558 ( 0.275 0.000 -0.000) 0.275 19.030 ( -0.980 -0.000 0.000) 0.980 19.109 ( 6.430 0.000 -0.000) 6.430 19.198 ( 3.627 0.000 -0.000) 3.627 19.460 ( 2.100 0.000 -0.000) 2.100 19.552 ( -0.197 -0.000 0.000) 0.197 19.577 ( -4.778 -0.000 0.000) 4.778 19.628 ( 4.517 0.000 -0.000) 4.517 19.701 ( 0.715 0.000 -0.000) 0.715 19.913 ( 0.197 0.000 -0.000) 0.197 19.927 ( -7.526 -0.000 0.000) 7.526 19.999 ( -3.979 -0.000 0.000) 3.979 27.216 ( 0.045 0.000 -0.000) 0.045 27.246 ( 1.915 0.000 -0.000) 1.915 27.341 ( 1.068 0.000 -0.000) 1.068 27.365 ( -3.315 -0.000 0.000) 3.315 36.998 ( 8.784 0.000 -0.000) 8.784 37.183 ( 2.094 0.000 -0.000) 2.094 37.614 ( 0.006 0.000 -0.000) 0.006 37.748 ( -7.864 -0.000 0.000) 7.864 37.871 ( -3.367 -0.000 0.000) 3.367 38.228 ( 9.047 0.000 -0.000) 9.047 38.542 ( -3.431 -0.000 0.000) 3.431 39.347 ( 3.159 0.000 -0.000) 3.159 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 0.000 -0.000 11.824) 11.824 0.387 ( 0.000 -0.000 11.824) 11.824 0.580 ( 0.000 -0.000 17.011) 17.011 1.307 ( 0.000 0.000 -2.183) 2.183 1.307 ( -0.000 0.000 -2.183) 2.183 1.457 ( 0.000 -0.000 0.829) 0.829 1.457 ( 0.000 -0.000 0.829) 0.829 1.699 ( -0.000 0.000 -0.581) 0.581 1.796 ( -0.000 0.000 -3.005) 3.005 1.796 ( -0.000 0.000 -3.005) 3.005 1.919 ( 0.000 -0.000 0.927) 0.927 2.227 ( 0.000 -0.000 1.124) 1.124 2.381 ( 0.000 0.000 0.253) 0.253 2.381 ( -0.000 -0.000 0.253) 0.253 2.395 ( 0.000 -0.000 1.501) 1.501 2.395 ( 0.000 -0.000 1.501) 1.501 2.560 ( 0.000 -0.000 3.302) 3.302 3.013 ( 0.000 -0.000 1.964) 1.964 3.070 ( 0.000 -0.000 2.216) 2.216 4.715 ( -0.000 0.000 -7.371) 7.371 4.715 ( -0.000 0.000 -7.371) 7.371 4.849 ( -0.000 0.000 -7.678) 7.678 5.232 ( 0.000 0.000 -3.957) 3.957 5.232 ( -0.000 0.000 -3.957) 3.957 6.008 ( 0.000 -0.000 3.525) 3.525 6.183 ( 0.000 -0.000 4.088) 4.088 6.183 ( 0.000 -0.000 4.088) 4.088 6.389 ( 0.000 -0.000 0.107) 0.107 6.635 ( 0.000 -0.000 2.142) 2.142 6.635 ( 0.000 -0.000 2.142) 2.142 9.027 ( -0.000 0.000 -3.531) 3.531 9.027 ( -0.000 0.000 -3.531) 3.531 9.112 ( 0.000 0.000 -1.721) 1.721 9.112 ( 0.000 0.000 -1.721) 1.721 10.390 ( 0.000 -0.000 2.030) 2.030 10.390 ( 0.000 -0.000 2.030) 2.030 10.823 ( -0.000 0.000 -0.883) 0.883 10.823 ( -0.000 0.000 -0.883) 0.883 12.345 ( 0.000 -0.000 2.769) 2.769 13.262 ( -0.000 0.000 -3.616) 3.616 13.875 ( 0.000 -0.000 1.094) 1.094 14.076 ( -0.000 0.000 -0.424) 0.424 18.760 ( -0.000 0.000 -8.417) 8.417 18.825 ( 0.000 0.000 0.037) 0.037 18.825 ( -0.000 -0.000 0.037) 0.037 18.901 ( -0.000 0.000 -0.449) 0.449 18.901 ( -0.000 0.000 -0.449) 0.449 19.199 ( 0.000 -0.000 2.814) 2.814 19.762 ( 0.000 -0.000 6.228) 6.228 19.842 ( -0.000 0.000 -5.189) 5.189 20.168 ( 0.000 -0.000 0.654) 0.654 20.168 ( 0.000 -0.000 0.654) 0.654 20.189 ( 0.000 -0.000 0.761) 0.761 20.189 ( 0.000 -0.000 0.761) 0.761 26.982 ( 0.000 -0.000 1.232) 1.232 27.183 ( 0.000 -0.000 0.414) 0.414 27.485 ( -0.000 0.000 -0.368) 0.368 27.615 ( -0.000 0.000 -0.539) 0.539 37.044 ( -0.000 0.000 -2.674) 2.674 37.044 ( -0.000 0.000 -2.674) 2.674 37.143 ( -0.000 0.000 -5.263) 5.263 37.143 ( -0.000 0.000 -5.263) 5.263 37.819 ( 0.000 -0.000 10.168) 10.168 37.819 ( 0.000 -0.000 10.168) 10.168 39.005 ( 0.000 -0.000 2.432) 2.432 39.005 ( 0.000 -0.000 2.432) 2.432 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 6.345 3.663 9.171) 11.738 0.647 ( 3.495 2.018 12.154) 12.806 0.899 ( 14.410 8.320 10.351) 19.596 1.183 ( -5.974 -3.449 -2.497) 7.336 1.364 ( 3.461 1.998 -0.891) 4.094 1.417 ( -3.099 -1.789 -0.352) 3.595 1.471 ( 0.113 0.065 0.982) 0.990 1.676 ( -1.511 -0.872 -0.728) 1.890 1.719 ( -2.769 -1.598 -3.712) 4.899 1.753 ( -1.286 -0.743 -2.894) 3.253 1.915 ( -1.582 -0.914 1.500) 2.364 2.162 ( -5.157 -2.978 0.084) 5.956 2.299 ( -8.024 -4.633 2.397) 9.571 2.338 ( -3.281 -1.894 0.308) 3.801 2.413 ( 1.217 0.702 0.444) 1.473 2.462 ( 3.690 2.131 1.911) 4.670 2.675 ( 6.026 3.479 3.944) 7.998 3.073 ( -0.480 -0.277 0.806) 0.978 3.156 ( 7.009 4.047 2.867) 8.587 4.575 ( -12.035 -6.948 -4.960) 14.755 4.638 ( 2.421 1.398 -5.461) 6.135 4.780 ( 3.893 2.247 -9.888) 10.862 5.091 ( -0.449 -0.259 -6.460) 6.480 5.348 ( 7.571 4.371 -4.357) 9.768 5.717 ( -18.871 -10.895 16.568) 27.374 6.100 ( -7.864 -4.540 3.442) 9.711 6.301 ( 2.469 1.425 6.257) 6.876 6.370 ( -1.846 -1.066 -1.315) 2.505 6.571 ( -3.514 -2.029 1.212) 4.235 6.748 ( 2.608 1.506 2.469) 3.895 8.896 ( -5.601 -3.234 -2.976) 7.120 9.022 ( 3.443 1.988 0.285) 3.986 9.087 ( 7.934 4.581 -7.968) 12.141 9.373 ( 14.457 8.347 -1.311) 16.745 10.335 ( -5.019 -2.898 1.714) 6.043 10.544 ( 4.650 2.685 -4.491) 7.000 10.674 ( -11.746 -6.782 -0.956) 13.597 10.755 ( -5.329 -3.077 -0.880) 6.216 12.505 ( 11.046 6.378 3.174) 13.144 13.272 ( 4.741 2.737 -4.143) 6.866 13.847 ( -3.892 -2.247 1.157) 4.640 14.025 ( -3.926 -2.267 -0.209) 4.539 18.677 ( 0.283 0.164 -7.307) 7.314 18.860 ( 3.848 2.222 0.075) 4.444 18.882 ( 4.619 2.667 0.459) 5.354 18.931 ( 1.789 1.033 1.668) 2.655 18.976 ( 7.035 4.062 -0.953) 8.180 19.145 ( -4.170 -2.408 4.359) 6.495 19.775 ( -0.397 -0.229 -6.142) 6.159 19.823 ( -0.107 -0.062 5.204) 5.205 20.100 ( -6.419 -3.706 0.793) 7.454 20.135 ( -3.648 -2.106 0.724) 4.274 20.173 ( -2.486 -1.436 0.772) 2.973 20.175 ( -3.494 -2.017 0.080) 4.035 27.018 ( 1.902 1.098 1.509) 2.665 27.196 ( 0.793 0.458 0.435) 1.014 27.457 ( -1.985 -1.146 -0.550) 2.357 27.579 ( -2.545 -1.470 -0.619) 3.004 37.079 ( 4.834 2.791 -2.277) 6.028 37.086 ( 2.974 1.717 -5.214) 6.243 37.204 ( 9.701 5.601 -7.342) 13.394 37.206 ( 7.562 4.366 -4.673) 9.904 37.941 ( -0.585 -0.338 12.914) 12.932 38.161 ( 20.118 11.615 -4.900) 23.741 38.855 ( -9.008 -5.201 -0.483) 10.413 39.122 ( 2.374 1.371 4.866) 5.585 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 8.781 5.070 6.274) 11.923 0.824 ( 1.681 0.970 11.499) 11.662 1.005 ( -7.750 -4.475 -2.165) 9.207 1.244 ( 8.012 4.626 4.142) 10.136 1.345 ( -2.230 -1.288 -0.961) 2.749 1.435 ( 3.564 2.058 0.297) 4.127 1.487 ( -0.002 -0.001 0.739) 0.739 1.617 ( -3.053 -1.762 -2.983) 4.618 1.627 ( -1.942 -1.121 -1.197) 2.542 1.696 ( -1.514 -0.874 -2.083) 2.720 1.892 ( -1.617 -0.934 2.381) 3.026 2.067 ( -3.241 -1.871 -0.519) 3.779 2.131 ( -7.630 -4.405 0.961) 8.863 2.233 ( -5.729 -3.307 -0.520) 6.635 2.501 ( 5.186 2.994 2.669) 6.556 2.603 ( 6.944 4.009 1.776) 8.213 2.846 ( 5.112 2.951 3.832) 7.037 3.011 ( -6.139 -3.544 -0.022) 7.088 3.317 ( 5.480 3.164 0.308) 6.335 4.181 ( -19.254 -11.116 0.245) 22.234 4.723 ( 8.581 4.954 -1.032) 9.962 4.782 ( 5.915 3.415 -10.519) 12.542 5.065 ( 4.701 2.714 -7.973) 9.645 5.421 ( 3.672 2.120 -4.950) 6.518 5.648 ( -4.805 -2.774 12.680) 13.841 5.943 ( -10.339 -5.969 4.137) 12.635 6.274 ( -3.740 -2.159 -4.382) 6.152 6.411 ( 0.445 0.257 7.894) 7.911 6.538 ( -0.528 -0.305 0.623) 0.872 6.793 ( -1.155 -0.667 2.226) 2.595 8.826 ( 2.067 1.193 -2.888) 3.746 9.153 ( 5.327 3.075 4.012) 7.344 9.190 ( 10.990 6.345 -9.113) 15.623 9.680 ( 15.111 8.724 -1.524) 17.515 10.224 ( -6.181 -3.569 0.615) 7.163 10.374 ( -13.929 -8.042 0.825) 16.105 10.435 ( -8.403 -4.851 -4.356) 10.636 10.615 ( -6.849 -3.954 -0.813) 7.950 12.824 ( 14.518 8.382 2.749) 16.988 13.352 ( 5.673 3.275 -3.505) 7.430 13.738 ( -6.695 -3.865 0.683) 7.761 13.923 ( -5.126 -2.960 -0.059) 5.920 18.616 ( 0.452 0.261 -5.308) 5.334 18.964 ( -1.029 -0.594 5.763) 5.884 18.976 ( 6.221 3.592 -0.061) 7.184 19.041 ( 7.020 4.053 0.649) 8.132 19.164 ( 11.637 6.719 -1.494) 13.520 19.176 ( 4.935 2.849 0.377) 5.711 19.698 ( -0.430 -0.248 -6.145) 6.165 19.869 ( -0.098 -0.057 3.649) 3.651 19.923 ( -10.784 -6.226 1.022) 12.494 20.032 ( -8.533 -4.927 -0.143) 9.854 20.051 ( -5.591 -3.228 1.113) 6.551 20.107 ( -4.159 -2.401 0.715) 4.856 27.091 ( 3.162 1.826 1.460) 3.933 27.226 ( 1.269 0.733 0.721) 1.633 27.392 ( -2.934 -1.694 -1.327) 3.639 27.508 ( -3.222 -1.860 -0.341) 3.736 37.132 ( 6.536 3.774 -5.050) 9.081 37.176 ( 5.502 3.176 -1.644) 6.562 37.291 ( 4.792 2.767 -3.546) 6.572 37.344 ( 9.275 5.355 -4.248) 11.521 38.076 ( -0.757 -0.437 15.403) 15.428 38.327 ( -0.552 -0.318 -6.696) 6.726 38.683 ( -0.861 -0.497 -7.663) 7.727 39.235 ( 3.153 1.820 6.143) 7.141 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -10.016 -5.783 0.034) 11.566 0.980 ( 2.457 1.418 9.491) 9.906 1.080 ( 9.332 5.388 2.598) 11.085 1.314 ( -5.495 -3.173 2.664) 6.882 1.314 ( 0.343 0.198 -1.407) 1.461 1.423 ( -4.920 -2.840 0.467) 5.700 1.522 ( -2.623 -1.515 -2.412) 3.872 1.525 ( 3.944 2.277 0.619) 4.596 1.589 ( -0.287 -0.166 -0.771) 0.839 1.645 ( -1.245 -0.719 0.157) 1.446 1.944 ( 3.951 2.281 1.175) 4.712 2.009 ( -1.909 -1.102 -0.728) 2.322 2.043 ( -0.839 -0.485 -0.771) 1.239 2.108 ( -4.673 -2.698 -0.908) 5.471 2.642 ( 4.542 2.623 0.514) 5.270 2.756 ( 4.439 2.563 -0.453) 5.145 2.808 ( -10.679 -6.165 -0.950) 12.367 2.951 ( 0.761 0.439 4.232) 4.323 3.411 ( 4.057 2.342 0.710) 4.738 3.836 ( -13.412 -7.743 1.606) 15.570 4.784 ( 3.174 1.832 -7.444) 8.297 4.933 ( 9.094 5.250 1.147) 10.563 5.114 ( 8.306 4.796 -8.524) 12.832 5.413 ( 0.797 0.460 -3.269) 3.396 5.727 ( 0.799 0.461 8.468) 8.518 5.760 ( -11.239 -6.489 5.110) 13.948 6.138 ( -3.630 -2.096 -5.865) 7.209 6.491 ( -0.886 -0.511 8.119) 8.184 6.547 ( 1.694 0.978 -2.027) 2.817 6.733 ( -5.651 -3.262 0.512) 6.545 8.879 ( 4.773 2.756 -4.245) 6.957 9.244 ( -3.724 -2.150 5.209) 6.754 9.401 ( 16.988 9.808 -5.576) 20.394 9.906 ( 3.298 1.904 0.967) 3.929 10.160 ( 0.844 0.488 0.066) 0.977 10.169 ( -10.970 -6.334 -4.832) 13.558 10.216 ( 3.086 1.782 0.614) 3.616 10.448 ( -7.989 -4.612 0.814) 9.261 13.145 ( 12.712 7.339 1.753) 14.783 13.346 ( -6.541 -3.777 -0.940) 7.612 13.659 ( 2.083 1.203 -1.110) 2.649 13.817 ( -4.778 -2.759 0.267) 5.523 18.582 ( 0.470 0.271 -2.812) 2.864 18.990 ( -1.805 -1.042 4.735) 5.173 19.088 ( 3.837 2.215 -0.724) 4.489 19.153 ( 2.123 1.226 0.188) 2.458 19.366 ( 11.916 6.880 -0.054) 13.760 19.428 ( 14.258 8.232 -1.513) 16.533 19.630 ( -0.515 -0.297 -4.442) 4.482 19.678 ( -12.886 -7.440 1.184) 14.926 19.798 ( -12.827 -7.406 0.632) 14.825 19.898 ( 0.129 0.074 1.813) 1.819 19.976 ( -1.881 -1.086 0.399) 2.208 20.033 ( -2.872 -1.658 0.783) 3.407 27.169 ( 2.597 1.499 0.822) 3.109 27.233 ( -3.115 -1.798 1.024) 3.739 27.341 ( 1.586 0.916 -1.873) 2.620 27.451 ( -1.769 -1.022 0.234) 2.056 37.228 ( 7.074 4.084 -6.888) 10.685 37.253 ( 2.953 1.705 -1.177) 3.607 37.359 ( 3.312 1.912 1.600) 4.145 37.472 ( 5.191 2.997 -2.124) 6.359 38.100 ( -13.092 -7.558 -1.245) 15.168 38.268 ( 3.309 1.910 16.039) 16.488 38.612 ( 3.503 2.022 -13.643) 14.230 39.394 ( 5.738 3.313 5.149) 8.391 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -10.550 -6.091 2.564) 12.449 1.072 ( -14.548 -8.399 4.233) 17.324 1.145 ( 2.516 1.453 6.118) 6.773 1.211 ( 0.805 0.465 -0.277) 0.970 1.298 ( 0.260 0.150 -3.879) 3.890 1.386 ( -0.756 -0.436 0.988) 1.318 1.457 ( -2.527 -1.459 -1.894) 3.479 1.610 ( 2.875 1.660 0.356) 3.339 1.649 ( 6.242 3.604 1.554) 7.373 1.652 ( 1.539 0.888 0.937) 2.009 1.948 ( -3.484 -2.011 0.338) 4.037 2.019 ( 2.041 1.178 -0.412) 2.392 2.038 ( -0.736 -0.425 -1.415) 1.651 2.081 ( 5.507 3.179 -1.350) 6.500 2.534 ( -9.213 -5.319 -1.780) 10.786 2.640 ( -3.530 -2.038 -2.078) 4.575 2.809 ( -1.049 -0.606 -0.697) 1.397 3.010 ( 0.671 0.387 4.475) 4.541 3.552 ( 6.804 3.928 4.873) 9.245 3.615 ( -10.036 -5.794 0.760) 11.613 4.767 ( 1.334 0.770 -3.645) 3.957 5.042 ( 0.889 0.513 -2.303) 2.521 5.216 ( 9.196 5.310 -8.805) 13.795 5.403 ( -3.423 -1.977 0.476) 3.982 5.627 ( -4.918 -2.839 7.992) 9.804 5.851 ( 3.277 1.892 6.202) 7.266 6.000 ( -2.541 -1.467 -6.585) 7.209 6.547 ( -2.484 -1.434 5.491) 6.195 6.551 ( 2.104 1.215 -4.798) 5.378 6.604 ( -4.966 -2.867 1.528) 5.934 8.900 ( 2.254 1.301 -5.408) 6.001 9.127 ( -9.312 -5.376 4.108) 11.510 9.698 ( 4.318 2.493 -3.675) 6.194 9.845 ( -10.222 -5.902 5.304) 12.941 9.956 ( 5.705 3.294 -4.299) 7.866 10.289 ( 12.283 7.092 -1.361) 14.248 10.337 ( -3.607 -2.083 2.732) 4.981 10.466 ( 15.349 8.862 -1.621) 17.798 13.094 ( -14.795 -8.542 0.210) 17.086 13.377 ( 7.296 4.212 0.149) 8.425 13.738 ( -2.563 -1.480 0.824) 3.072 13.766 ( 7.195 4.154 -1.018) 8.370 18.577 ( 0.428 0.247 0.284) 0.570 18.984 ( -1.211 -0.699 -0.309) 1.432 19.099 ( -1.964 -1.134 -1.196) 2.564 19.126 ( -4.748 -2.742 0.490) 5.505 19.412 ( -12.036 -6.949 0.447) 13.906 19.502 ( -12.774 -7.375 -0.254) 14.752 19.607 ( -1.137 -0.657 0.648) 1.464 19.642 ( 12.957 7.481 0.197) 14.963 19.723 ( 13.569 7.834 -0.841) 15.690 19.918 ( 0.876 0.506 -0.031) 1.012 19.994 ( 3.011 1.738 0.198) 3.482 20.023 ( 1.321 0.763 0.774) 1.710 27.139 ( -4.975 -2.872 0.124) 5.746 27.205 ( 0.304 0.176 0.141) 0.379 27.405 ( 4.663 2.692 -0.695) 5.428 27.444 ( 0.583 0.337 0.309) 0.741 37.239 ( 1.189 0.687 -6.734) 6.872 37.277 ( 0.464 0.268 -1.101) 1.225 37.459 ( 2.436 1.406 2.147) 3.538 37.512 ( -0.921 -0.532 1.903) 2.180 37.819 ( -12.343 -7.126 1.650) 14.348 38.553 ( 7.468 4.312 13.600) 16.104 38.562 ( 6.444 3.720 -12.338) 14.408 39.563 ( 6.757 3.901 -0.856) 7.849 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( -8.817 -5.091 7.796) 12.823 0.766 ( -16.859 -9.733 4.722) 20.031 1.057 ( -16.023 -9.251 -0.252) 18.504 1.268 ( 1.618 0.934 -4.010) 4.424 1.289 ( 3.796 2.192 4.794) 6.496 1.392 ( 0.351 0.203 0.278) 0.492 1.401 ( 0.985 0.568 -2.195) 2.472 1.656 ( 2.057 1.188 -0.167) 2.381 1.727 ( 3.928 2.268 0.461) 4.559 1.766 ( 1.749 1.010 -0.073) 2.021 1.920 ( -0.400 -0.231 0.716) 0.852 2.064 ( 3.347 1.933 -0.272) 3.875 2.064 ( 5.812 3.355 0.510) 6.730 2.194 ( 5.810 3.354 -1.393) 6.852 2.436 ( -0.078 -0.045 -0.453) 0.461 2.519 ( -5.159 -2.978 -0.286) 5.964 2.729 ( -5.062 -2.923 -0.422) 5.861 3.053 ( -0.500 -0.289 2.720) 2.780 3.382 ( -12.047 -6.956 -0.396) 13.917 3.844 ( 11.757 6.788 18.234) 22.732 4.774 ( 2.206 1.274 -2.118) 3.313 4.972 ( -2.803 -1.618 -4.199) 5.302 5.231 ( -10.495 -6.059 0.604) 12.133 5.274 ( 4.248 2.453 -8.666) 9.958 5.645 ( -7.285 -4.206 8.068) 11.656 5.945 ( 4.779 2.759 -4.222) 6.948 5.998 ( 4.382 2.530 5.567) 7.523 6.453 ( -4.425 -2.555 -0.193) 5.114 6.554 ( 3.600 2.079 -4.564) 6.174 6.628 ( -0.656 -0.379 5.681) 5.731 8.888 ( 2.401 1.386 -4.251) 5.075 9.016 ( -4.187 -2.417 3.264) 5.833 9.468 ( -10.774 -6.221 -6.604) 14.085 9.638 ( -12.822 -7.403 2.743) 15.058 10.276 ( 11.001 6.352 -0.164) 12.704 10.387 ( 9.876 5.702 2.615) 11.700 10.555 ( 12.069 6.968 -0.614) 13.949 10.753 ( 14.064 8.120 -6.738) 17.582 12.763 ( -15.995 -9.235 0.499) 18.477 13.426 ( -1.684 -0.972 -1.312) 2.346 13.755 ( 2.856 1.649 1.019) 3.452 13.908 ( 6.274 3.622 -0.067) 7.245 18.619 ( 1.312 0.757 5.473) 5.679 18.930 ( -1.093 -0.631 -4.730) 4.895 18.995 ( -6.546 -3.780 -0.283) 7.564 19.000 ( -5.414 -3.126 -0.529) 6.274 19.185 ( -8.894 -5.135 -0.777) 10.300 19.224 ( -12.283 -7.091 -0.066) 14.183 19.629 ( 0.155 0.090 4.265) 4.268 19.906 ( 1.589 0.917 -1.929) 2.662 19.906 ( 10.787 6.228 0.639) 12.472 19.988 ( 8.555 4.939 -0.435) 9.888 20.080 ( 4.161 2.402 0.297) 4.814 20.102 ( 5.122 2.957 0.007) 5.914 27.047 ( -3.744 -2.162 0.355) 4.338 27.198 ( -0.731 -0.422 0.151) 0.857 27.463 ( 1.030 0.595 -0.557) 1.313 27.504 ( 4.773 2.756 -0.337) 5.521 37.161 ( -1.854 -1.070 -4.909) 5.356 37.250 ( -1.181 -0.682 -2.479) 2.829 37.413 ( -6.398 -3.694 -3.621) 8.227 37.497 ( -3.802 -2.195 5.283) 6.869 37.683 ( -3.537 -2.042 5.939) 7.208 38.649 ( 10.851 6.265 -6.526) 14.127 38.837 ( 6.363 3.674 9.741) 12.202 39.560 ( -0.339 -0.196 -22.352) 22.355 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 0.000 7.591 9.194) 11.923 0.785 ( -0.000 11.320 9.621) 14.856 0.987 ( 0.000 7.600 12.348) 14.500 1.188 ( 0.000 -3.964 -1.529) 4.248 1.338 ( -0.000 3.055 -0.742) 3.144 1.404 ( 0.000 -5.350 -1.185) 5.479 1.466 ( 0.000 -1.084 0.570) 1.225 1.667 ( 0.000 -1.895 -1.024) 2.154 1.685 ( -0.000 -0.814 -4.451) 4.525 1.725 ( -0.000 0.081 -3.284) 3.285 1.943 ( 0.000 -0.138 1.728) 1.733 2.172 ( 0.000 -5.890 -0.006) 5.890 2.292 ( 0.000 -8.061 0.779) 8.098 2.324 ( 0.000 -7.640 2.224) 7.957 2.439 ( 0.000 0.116 0.894) 0.901 2.488 ( -0.000 4.210 1.633) 4.515 2.687 ( 0.000 2.723 3.730) 4.618 3.106 ( -0.000 4.711 0.221) 4.716 3.206 ( -0.000 6.053 5.552) 8.214 4.562 ( -0.000 0.991 -4.251) 4.365 4.572 ( -0.000 0.656 -7.364) 7.393 4.655 ( -0.000 1.136 -10.750) 10.810 5.006 ( -0.000 -4.112 -6.976) 8.097 5.283 ( -0.000 7.691 -4.655) 8.990 5.880 ( 0.000 -14.889 10.779) 18.381 6.161 ( 0.000 -7.264 3.933) 8.260 6.314 ( 0.000 -3.238 4.150) 5.264 6.396 ( -0.000 2.477 1.445) 2.868 6.568 ( 0.000 -7.333 -0.221) 7.337 6.782 ( -0.000 5.150 3.071) 5.996 8.835 ( 0.000 -9.069 -3.575) 9.748 8.988 ( -0.000 5.580 -6.272) 8.395 9.030 ( -0.000 6.256 0.226) 6.260 9.349 ( -0.000 16.772 -2.252) 16.923 10.433 ( -0.000 -0.820 -2.488) 2.620 10.452 ( 0.000 -2.440 2.660) 3.610 10.687 ( 0.000 -11.652 -0.774) 11.678 10.720 ( 0.000 -7.246 -1.547) 7.410 12.545 ( -0.000 12.419 3.964) 13.037 13.217 ( -0.000 5.020 -4.890) 7.008 13.871 ( 0.000 -3.092 1.391) 3.390 14.018 ( 0.000 -4.893 -0.680) 4.940 18.608 ( -0.000 0.103 -5.119) 5.120 18.854 ( -0.000 3.225 0.351) 3.244 18.876 ( -0.000 4.895 0.307) 4.904 18.953 ( -0.000 7.100 -0.889) 7.156 18.981 ( -0.000 9.117 -0.755) 9.148 19.175 ( 0.000 -6.830 3.812) 7.821 19.708 ( -0.000 -0.971 -5.612) 5.695 19.871 ( 0.000 -0.157 3.643) 3.646 20.128 ( 0.000 -6.501 1.126) 6.598 20.142 ( 0.000 -4.255 0.768) 4.324 20.167 ( 0.000 -4.501 0.158) 4.503 20.181 ( 0.000 -2.946 0.790) 3.050 27.035 ( -0.000 2.067 1.765) 2.718 27.198 ( -0.000 0.661 0.227) 0.699 27.457 ( 0.000 -1.784 -0.231) 1.798 27.567 ( 0.000 -3.440 -0.894) 3.554 36.960 ( -0.000 -0.959 -3.534) 3.662 37.053 ( -0.000 4.117 -3.159) 5.189 37.064 ( -0.000 6.965 -4.300) 8.185 37.318 ( -0.000 22.917 -7.996) 24.272 38.018 ( 0.000 -2.756 10.043) 10.414 38.206 ( -0.000 12.406 7.267) 14.378 38.826 ( 0.000 -15.062 -0.480) 15.070 39.172 ( -0.000 4.682 3.029) 5.576 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 1.617 6.406 8.121) 10.470 0.978 ( -0.933 8.429 9.338) 12.614 1.078 ( -6.975 -3.532 -0.566) 7.839 1.237 ( 5.882 7.289 5.749) 10.990 1.320 ( -0.281 -5.769 -1.436) 5.951 1.396 ( 3.478 2.172 -0.003) 4.101 1.473 ( 1.189 -0.475 0.420) 1.348 1.613 ( -2.011 -0.943 -3.385) 4.049 1.631 ( -1.039 -0.304 -2.415) 2.647 1.688 ( -0.810 0.704 -2.576) 2.790 1.943 ( -1.970 -0.891 1.958) 2.917 2.086 ( -2.884 -4.303 -0.561) 5.211 2.167 ( -4.506 -10.521 1.875) 11.598 2.286 ( -3.498 -6.903 0.096) 7.739 2.435 ( 3.518 0.305 2.250) 4.187 2.583 ( 3.955 4.106 1.313) 5.850 2.805 ( 6.529 0.262 3.616) 7.468 3.109 ( -5.497 3.700 -0.432) 6.640 3.338 ( 1.178 5.862 4.757) 7.641 4.344 ( -14.450 -5.445 -4.990) 16.228 4.599 ( 5.892 2.823 -5.639) 8.630 4.638 ( 6.508 4.431 -4.249) 8.947 4.925 ( 3.521 0.004 -7.834) 8.589 5.334 ( 3.068 6.786 -5.499) 9.257 5.832 ( -4.924 -5.356 8.451) 11.151 6.072 ( -7.341 -7.716 5.319) 11.904 6.259 ( -3.476 -5.520 -2.143) 6.867 6.466 ( 0.926 -3.161 5.079) 6.054 6.513 ( 2.341 -2.549 1.016) 3.607 6.855 ( -1.237 4.043 2.054) 4.701 8.767 ( 3.848 -2.459 -2.395) 5.157 9.011 ( 4.323 8.024 -7.858) 12.034 9.162 ( 4.696 9.031 3.278) 10.693 9.561 ( 9.290 15.287 -2.865) 18.116 10.294 ( -6.765 -7.941 0.297) 10.436 10.403 ( -3.892 -12.006 -2.157) 12.804 10.503 ( -8.086 -6.689 0.606) 10.511 10.617 ( -1.827 -8.677 -1.069) 8.932 12.784 ( 7.702 14.163 3.751) 16.552 13.260 ( 4.983 6.045 -4.557) 9.063 13.811 ( -5.198 -4.244 1.299) 6.835 13.933 ( -2.303 -6.702 -0.735) 7.125 18.570 ( 0.257 0.065 -2.457) 2.471 18.933 ( 4.098 5.101 0.572) 6.568 18.975 ( 4.412 5.816 0.604) 7.325 19.040 ( 2.824 8.417 -1.175) 8.956 19.090 ( 2.632 7.473 0.024) 7.923 19.162 ( 1.800 1.133 0.683) 2.234 19.643 ( -0.342 -1.263 -3.561) 3.793 19.898 ( -0.068 -0.221 1.812) 1.826 20.024 ( -6.643 -7.097 0.904) 9.763 20.056 ( -3.111 -8.238 0.722) 8.836 20.093 ( -3.226 -6.469 0.713) 7.264 20.135 ( -2.851 -4.321 0.460) 5.198 27.091 ( 1.576 2.740 1.747) 3.611 27.217 ( 1.266 0.985 0.122) 1.609 27.415 ( -2.765 -2.045 -0.290) 3.452 27.508 ( -1.205 -4.263 -0.888) 4.518 37.000 ( 8.541 -0.591 -2.813) 9.012 37.077 ( 2.969 5.883 -4.193) 7.811 37.159 ( 5.407 8.397 -1.924) 10.171 37.415 ( -1.864 18.374 -6.272) 19.504 38.140 ( 5.207 -4.237 7.691) 10.209 38.363 ( -2.537 6.663 6.384) 9.570 38.626 ( -3.755 -14.379 -2.487) 15.067 39.257 ( 2.380 3.704 2.033) 4.850 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -9.774 -4.349 1.615) 10.819 1.047 ( 3.228 3.340 6.988) 8.391 1.134 ( -0.468 9.310 6.476) 11.350 1.256 ( 2.105 -4.602 -2.046) 5.458 1.382 ( -0.183 2.238 2.660) 3.481 1.464 ( 0.105 -0.423 -0.561) 0.711 1.488 ( 2.046 0.984 0.543) 2.335 1.534 ( -2.931 -0.414 -2.585) 3.930 1.588 ( -1.515 -0.024 -1.714) 2.287 1.660 ( -0.885 1.251 -1.360) 2.049 1.928 ( 0.376 -1.433 1.864) 2.381 2.008 ( -1.704 -2.684 -1.062) 3.352 2.040 ( -2.108 -5.841 0.823) 6.264 2.142 ( -5.354 -5.269 -0.969) 7.574 2.557 ( 6.827 -0.164 1.483) 6.988 2.703 ( 5.275 2.160 -0.227) 5.705 2.928 ( 1.623 -1.993 3.137) 4.055 2.984 ( -9.010 1.692 -0.739) 9.197 3.445 ( 0.473 3.908 5.315) 6.614 4.001 ( -14.976 -4.961 -2.785) 16.020 4.656 ( 5.773 3.585 -6.132) 9.153 4.798 ( 9.385 0.305 0.232) 9.393 4.972 ( 8.616 6.750 -5.185) 12.111 5.357 ( 0.760 5.211 -6.276) 8.192 5.817 ( -2.370 -3.508 5.006) 6.556 5.931 ( -9.304 -5.361 6.931) 12.780 6.109 ( -3.995 -4.888 -3.953) 7.449 6.458 ( 2.778 -5.604 -0.524) 6.277 6.592 ( 0.919 0.056 5.921) 5.992 6.832 ( -6.427 1.616 -0.030) 6.627 8.848 ( 2.926 7.817 -1.661) 8.510 9.132 ( 14.365 6.006 -6.581) 16.904 9.353 ( 0.752 6.916 5.355) 8.779 9.816 ( 10.288 10.940 -3.393) 15.396 10.126 ( -0.412 -7.978 0.489) 8.004 10.178 ( -5.866 -11.007 -3.083) 12.848 10.299 ( -11.719 -5.192 1.508) 12.906 10.490 ( -3.417 -7.950 -0.229) 8.656 13.086 ( 9.178 12.612 2.733) 15.836 13.359 ( 3.986 5.554 -3.190) 7.544 13.670 ( -6.744 -5.100 0.838) 8.497 13.821 ( -2.199 -7.642 -0.521) 7.969 18.564 ( 0.362 0.006 0.408) 0.545 19.021 ( -0.463 -0.057 -0.892) 1.007 19.075 ( 3.088 6.665 -0.270) 7.351 19.147 ( 4.027 5.627 -1.058) 7.000 19.241 ( 9.061 8.065 0.645) 12.147 19.323 ( 8.784 11.027 -1.519) 14.180 19.605 ( -0.563 -1.470 0.170) 1.583 19.816 ( -11.033 -7.559 0.672) 13.391 19.904 ( -3.038 -4.005 0.146) 5.029 19.911 ( -4.021 -4.315 -0.015) 5.898 19.980 ( -3.586 -6.755 1.323) 7.762 20.041 ( -2.489 -5.934 0.305) 6.442 27.162 ( 1.832 2.496 1.245) 3.337 27.259 ( 1.977 1.273 0.617) 2.431 27.330 ( -4.119 -2.098 -0.974) 4.724 27.447 ( -0.521 -3.533 -0.591) 3.620 37.119 ( 5.711 4.853 -2.965) 8.060 37.163 ( 8.245 2.579 -3.351) 9.267 37.317 ( 5.447 7.469 0.521) 9.259 37.476 ( -0.897 10.803 -3.012) 11.251 38.144 ( -4.906 -10.104 -0.001) 11.232 38.428 ( 1.179 -4.038 6.076) 7.390 38.472 ( -1.988 -0.494 1.576) 2.584 39.360 ( 5.026 3.651 -0.727) 6.255 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -10.501 -4.773 4.271) 12.300 1.174 ( 2.370 0.136 2.065) 3.146 1.215 ( 0.373 -0.443 2.424) 2.492 1.252 ( -1.312 1.897 -1.318) 2.657 1.311 ( -12.403 -2.221 3.155) 12.989 1.424 ( -1.995 1.087 0.965) 2.468 1.451 ( -1.783 -2.302 -1.777) 3.411 1.561 ( 3.368 -0.539 0.284) 3.422 1.594 ( 5.329 2.320 0.256) 5.817 1.674 ( 0.381 2.347 0.539) 2.438 1.954 ( -1.086 -2.652 -0.669) 2.943 1.967 ( 1.938 -1.514 -0.435) 2.498 2.009 ( 0.985 -0.677 -1.500) 1.918 2.050 ( 1.682 0.066 -0.306) 1.711 2.591 ( -4.305 -1.692 -1.895) 4.999 2.749 ( -8.646 1.031 -0.278) 8.711 2.769 ( 0.267 -0.055 -1.319) 1.347 3.027 ( 2.695 -2.663 3.890) 5.431 3.576 ( 4.098 1.584 9.113) 10.117 3.740 ( -10.669 -3.082 -1.617) 11.222 4.691 ( 2.265 1.107 -3.182) 4.060 4.936 ( 10.098 1.153 -3.069) 10.617 5.135 ( 1.898 10.829 -4.665) 11.942 5.363 ( 4.815 0.161 -1.762) 5.130 5.718 ( -6.027 -8.640 4.382) 11.409 5.911 ( 0.381 0.559 0.413) 0.792 5.980 ( -4.349 -2.242 1.986) 5.281 6.446 ( 3.298 -2.165 -4.075) 5.672 6.658 ( -0.598 -0.885 6.713) 6.797 6.699 ( -9.147 0.028 -1.277) 9.235 8.895 ( -2.914 9.618 -4.149) 10.872 9.273 ( -6.300 -5.526 3.445) 9.060 9.523 ( 18.473 10.124 -0.444) 21.070 9.916 ( -9.403 -7.109 -5.003) 12.806 10.011 ( -1.397 3.054 2.620) 4.260 10.130 ( 3.757 -1.260 -1.326) 4.179 10.218 ( 10.898 -2.379 -0.570) 11.169 10.401 ( 1.041 -1.517 0.050) 1.840 13.285 ( -13.542 -1.464 -0.048) 13.621 13.343 ( 6.063 10.017 1.062) 11.757 13.651 ( 7.541 0.629 -0.956) 7.627 13.722 ( -0.341 -7.764 -0.062) 7.772 18.592 ( 0.567 -0.029 3.517) 3.563 18.962 ( -1.110 -0.523 -5.588) 5.721 19.147 ( -2.088 5.927 -1.034) 6.369 19.199 ( -2.991 2.916 0.111) 4.178 19.485 ( 7.020 3.235 -0.052) 7.729 19.553 ( 2.835 -3.243 0.668) 4.359 19.571 ( -0.844 3.040 0.607) 3.213 19.606 ( -0.880 1.846 1.623) 2.611 19.715 ( -9.200 -1.991 1.530) 9.537 19.893 ( 1.015 -1.067 -1.681) 2.234 19.928 ( 3.028 -4.446 0.183) 5.382 19.982 ( 1.592 -5.023 0.493) 5.292 27.207 ( -0.882 0.377 0.488) 1.076 27.211 ( -4.794 -1.236 0.446) 4.971 27.340 ( 4.700 1.656 -0.574) 5.016 27.423 ( 1.248 -1.600 -0.526) 2.096 37.179 ( 1.188 5.827 -4.982) 7.758 37.269 ( 3.032 3.558 -1.851) 5.028 37.475 ( 3.962 4.455 3.404) 6.865 37.522 ( 0.442 2.247 0.781) 2.419 37.914 ( -9.005 -11.515 1.245) 14.671 38.351 ( 4.628 -1.257 -11.177) 12.162 38.655 ( 3.369 1.530 16.134) 16.553 39.442 ( 5.546 3.110 -7.718) 10.000 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -8.701 -4.089 8.089) 12.564 1.019 ( -17.043 -6.269 2.669) 18.355 1.164 ( 3.485 -4.213 -4.635) 7.168 1.220 ( -6.145 0.436 1.518) 6.345 1.323 ( 1.030 2.723 5.099) 5.872 1.363 ( -1.771 -1.782 -2.465) 3.519 1.420 ( -1.391 1.833 0.677) 2.399 1.621 ( 3.061 -0.034 -0.296) 3.075 1.703 ( 1.474 1.130 -0.058) 1.858 1.720 ( 4.391 -0.162 0.397) 4.412 1.934 ( 2.326 -4.963 -1.255) 5.623 1.946 ( 1.849 2.312 0.935) 3.104 2.039 ( 2.666 1.735 -1.041) 3.347 2.150 ( 5.925 4.409 -0.360) 7.394 2.447 ( -5.685 -0.967 -0.473) 5.786 2.620 ( -7.722 2.133 -0.149) 8.013 2.768 ( -1.825 -0.476 -0.253) 1.903 3.066 ( 1.269 -3.984 3.097) 5.204 3.520 ( -11.152 -2.995 -1.738) 11.677 3.845 ( 13.731 -2.129 15.403) 20.745 4.703 ( 1.694 1.657 -2.355) 3.340 5.043 ( -1.646 7.520 -1.961) 7.943 5.114 ( 2.497 3.287 -9.442) 10.305 5.360 ( -6.887 -2.533 1.198) 7.435 5.713 ( 4.369 -6.655 6.722) 10.419 5.830 ( 0.661 -3.624 -4.213) 5.597 6.052 ( 1.408 5.143 6.049) 8.064 6.442 ( 4.089 -0.153 -5.504) 6.858 6.540 ( -8.039 0.074 -0.819) 8.081 6.708 ( -0.946 -1.371 6.439) 6.650 8.870 ( -2.897 6.220 -3.928) 7.906 9.130 ( -8.024 -4.067 4.421) 10.023 9.564 ( -13.274 -0.795 -7.283) 15.161 9.843 ( -14.567 -2.970 2.634) 15.098 10.017 ( 24.026 5.546 -0.578) 24.664 10.288 ( 6.696 -6.248 1.123) 9.227 10.374 ( 14.894 3.694 -0.631) 15.359 10.538 ( 11.792 5.532 -4.710) 13.851 12.997 ( -18.417 -3.190 0.865) 18.711 13.454 ( -1.809 4.508 -1.316) 5.033 13.694 ( 4.917 -4.432 0.810) 6.669 13.804 ( 9.029 2.008 -0.429) 9.260 18.666 ( 1.873 0.009 7.241) 7.480 18.868 ( -0.791 -0.099 -7.994) 8.034 19.074 ( -8.004 -0.225 -0.465) 8.021 19.132 ( -8.139 3.823 -0.478) 9.004 19.278 ( -10.685 -7.300 -0.100) 12.941 19.398 ( -14.006 -2.691 -0.604) 14.275 19.687 ( -0.097 -0.151 6.156) 6.158 19.780 ( 11.996 4.258 0.540) 12.741 19.840 ( 9.322 6.448 -0.681) 11.356 19.890 ( 2.941 0.707 -3.017) 4.272 19.976 ( 7.439 -3.629 -0.125) 8.278 20.024 ( 5.951 -1.520 0.660) 6.178 27.110 ( -5.186 -1.031 0.586) 5.320 27.212 ( -0.745 0.050 0.442) 0.867 27.431 ( 2.697 -0.088 -1.008) 2.880 27.436 ( 4.593 1.174 -0.412) 4.758 37.159 ( -2.727 4.697 -4.608) 7.123 37.279 ( -2.506 4.427 -3.063) 5.938 37.473 ( -7.304 -3.274 -0.749) 8.039 37.573 ( -0.858 -0.906 4.083) 4.270 37.750 ( -3.032 -6.590 5.750) 9.256 38.400 ( 14.208 1.191 -7.403) 16.065 38.893 ( 4.059 1.457 12.643) 13.358 39.353 ( -2.686 1.141 -21.157) 21.357 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 0.000 1.800 7.812) 8.017 1.112 ( 0.000 -2.784 0.569) 2.841 1.172 ( -0.000 10.886 6.219) 12.538 1.218 ( 0.000 -6.511 -3.454) 7.370 1.339 ( -0.000 6.691 6.165) 9.098 1.383 ( -0.000 2.279 0.182) 2.286 1.471 ( -0.000 1.301 0.536) 1.407 1.586 ( 0.000 -2.545 -2.318) 3.442 1.604 ( -0.000 3.197 -5.126) 6.041 1.671 ( -0.000 -0.107 -2.280) 2.282 1.960 ( 0.000 -2.521 1.043) 2.729 2.056 ( 0.000 -5.752 -0.213) 5.756 2.152 ( 0.000 -8.911 1.345) 9.012 2.195 ( 0.000 -10.400 1.577) 10.519 2.483 ( -0.000 2.993 2.001) 3.600 2.582 ( -0.000 1.836 1.578) 2.421 2.758 ( 0.000 -2.686 2.080) 3.397 3.200 ( -0.000 5.454 -0.993) 5.543 3.448 ( -0.000 5.095 6.056) 7.915 4.435 ( -0.000 3.059 -13.112) 13.464 4.459 ( -0.000 -0.478 -2.265) 2.315 4.592 ( 0.000 2.226 3.876) 4.470 4.802 ( -0.000 -0.184 -7.133) 7.135 5.340 ( -0.000 11.787 -6.121) 13.282 5.873 ( 0.000 -6.284 3.430) 7.159 6.136 ( 0.000 -7.947 7.894) 11.202 6.226 ( 0.000 -6.161 -1.186) 6.274 6.382 ( 0.000 -9.680 -1.581) 9.808 6.535 ( 0.000 0.901 5.144) 5.222 6.929 ( -0.000 4.786 1.081) 4.907 8.646 ( 0.000 -4.020 -2.129) 4.549 9.039 ( -0.000 14.804 -5.139) 15.671 9.263 ( -0.000 13.060 4.154) 13.704 9.609 ( -0.000 17.356 -3.693) 17.744 10.246 ( 0.000 -11.917 -2.027) 12.088 10.280 ( 0.000 -19.579 0.412) 19.583 10.518 ( 0.000 -10.654 -1.430) 10.750 10.532 ( 0.000 -4.577 1.480) 4.810 12.910 ( -0.000 16.107 3.968) 16.589 13.228 ( -0.000 6.881 -4.289) 8.108 13.834 ( 0.000 -3.772 1.305) 3.991 13.864 ( 0.000 -9.380 -1.273) 9.466 18.557 ( 0.000 -0.113 0.547) 0.559 18.951 ( -0.000 5.628 0.401) 5.642 19.011 ( -0.000 8.153 0.444) 8.165 19.054 ( -0.000 2.479 -3.103) 3.972 19.163 ( -0.000 6.804 -0.795) 6.850 19.175 ( -0.000 13.518 -1.232) 13.574 19.614 ( 0.000 -1.914 0.643) 2.020 19.904 ( 0.000 -0.875 -0.091) 0.879 19.987 ( 0.000 -11.013 1.469) 11.111 20.000 ( 0.000 -11.699 0.269) 11.702 20.088 ( 0.000 -4.580 0.454) 4.603 20.116 ( 0.000 -5.137 0.282) 5.145 27.127 ( -0.000 3.435 1.831) 3.892 27.213 ( -0.000 0.991 -0.259) 1.024 27.422 ( 0.000 -1.836 0.258) 1.854 27.457 ( 0.000 -5.617 -1.228) 5.750 36.900 ( -0.000 1.032 -1.658) 1.953 37.092 ( -0.000 4.736 -1.087) 4.859 37.195 ( -0.000 15.306 -2.786) 15.558 37.533 ( -0.000 18.837 -8.215) 20.550 38.131 ( 0.000 -6.086 7.444) 9.615 38.468 ( 0.000 -19.163 -2.015) 19.269 38.531 ( 0.000 3.610 9.752) 10.399 39.276 ( -0.000 3.461 -1.219) 3.669 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -6.293 -3.537 2.933) 7.792 1.091 ( 3.222 -2.104 4.352) 5.810 1.143 ( 0.471 -2.605 -2.356) 3.544 1.313 ( -1.061 9.213 4.689) 10.391 1.412 ( 1.019 1.363 1.000) 1.974 1.456 ( 1.057 3.335 1.346) 3.749 1.490 ( -1.197 1.321 -1.175) 2.135 1.527 ( -0.719 -1.865 -2.086) 2.889 1.595 ( 0.292 4.255 -2.675) 5.035 1.649 ( 0.807 -0.052 -2.198) 2.342 1.932 ( -0.866 -2.939 0.713) 3.145 1.995 ( -1.267 -3.313 -0.456) 3.576 2.031 ( -3.754 -8.627 2.189) 9.660 2.131 ( -1.139 -8.027 -0.589) 8.129 2.522 ( 0.534 2.174 3.071) 3.800 2.645 ( 3.112 2.196 -0.414) 3.832 2.822 ( 8.364 -5.262 2.411) 10.172 3.162 ( -8.103 3.822 -1.885) 9.155 3.542 ( -0.460 2.105 6.061) 6.433 4.157 ( -14.306 -0.059 -7.998) 16.390 4.537 ( 7.138 3.339 -2.597) 8.297 4.711 ( 2.929 1.376 1.452) 3.546 4.827 ( 10.150 3.533 -1.136) 10.807 5.378 ( -1.662 13.172 -7.478) 15.237 5.825 ( -0.906 -7.839 1.964) 8.132 6.074 ( -7.499 -5.973 0.362) 9.594 6.125 ( -4.265 -4.310 5.378) 8.105 6.327 ( 4.320 -6.792 -2.280) 8.366 6.611 ( 2.585 -1.857 4.933) 5.871 6.934 ( -4.107 2.393 -1.274) 4.921 8.723 ( 13.428 0.132 0.261) 13.431 9.112 ( -4.006 18.016 -4.647) 19.032 9.475 ( 3.114 12.863 5.371) 14.283 9.751 ( 4.757 11.412 -5.274) 13.441 10.047 ( -3.051 -17.048 1.053) 17.351 10.117 ( -2.172 -10.186 -0.655) 10.436 10.405 ( -0.365 -10.923 -0.645) 10.948 10.445 ( -6.910 -4.379 0.869) 8.227 13.134 ( 4.772 13.934 3.195) 15.071 13.295 ( 5.157 6.927 -3.245) 9.226 13.746 ( -1.761 -9.683 -0.850) 9.879 13.761 ( -5.680 -4.755 0.733) 7.444 18.579 ( 0.227 -0.253 3.402) 3.419 18.995 ( -0.723 0.063 -6.039) 6.083 19.058 ( 5.818 4.746 -0.081) 7.509 19.116 ( 3.032 7.451 -0.004) 8.044 19.275 ( 2.702 12.889 -0.250) 13.172 19.315 ( 3.315 13.231 -1.527) 13.725 19.622 ( -0.384 -1.816 4.189) 4.582 19.851 ( -1.724 -9.078 -0.312) 9.245 19.862 ( -2.310 -12.361 0.076) 12.576 19.915 ( -1.101 -2.655 -0.385) 2.900 19.997 ( -4.721 -5.906 0.755) 7.599 20.048 ( -3.631 -4.727 -0.127) 5.962 27.185 ( 0.630 3.226 1.544) 3.631 27.233 ( 1.788 1.053 -0.480) 2.130 27.381 ( -3.416 -1.695 0.481) 3.843 27.395 ( 0.370 -4.903 -1.192) 5.060 36.977 ( 8.664 1.739 -0.275) 8.841 37.132 ( 0.875 5.357 -0.989) 5.518 37.352 ( 3.039 15.272 -0.970) 15.601 37.578 ( -2.805 13.334 -6.195) 14.968 38.116 ( -2.493 -11.733 3.385) 12.463 38.286 ( 1.040 -11.839 -3.148) 12.294 38.649 ( -1.644 -0.026 13.547) 13.647 39.295 ( 2.781 2.657 -4.888) 6.220 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -9.649 -2.717 4.413) 10.952 1.068 ( 2.571 -6.502 -5.069) 8.636 1.228 ( 3.993 0.617 5.486) 6.813 1.368 ( -5.175 5.156 -1.057) 7.382 1.401 ( -2.103 -2.326 0.461) 3.169 1.449 ( -1.693 -5.520 -1.239) 5.905 1.481 ( -1.879 3.150 1.095) 3.828 1.515 ( 4.150 0.622 -0.462) 4.222 1.599 ( -4.817 3.336 0.697) 5.900 1.649 ( 3.267 -0.322 -1.727) 3.709 1.930 ( 2.090 -0.121 0.936) 2.293 1.959 ( -0.924 -0.838 0.846) 1.507 1.971 ( 1.051 -2.217 -0.349) 2.478 2.019 ( -2.897 -3.686 -1.356) 4.881 2.613 ( 4.437 1.204 1.767) 4.926 2.675 ( 0.155 0.542 -1.750) 1.839 2.933 ( 7.426 -5.627 2.093) 9.550 2.992 ( -12.803 2.165 -1.490) 13.070 3.618 ( 1.761 -2.423 7.171) 7.771 3.863 ( -12.160 -0.176 -6.009) 13.565 4.674 ( 4.038 5.058 0.870) 6.531 4.766 ( 6.039 2.681 -2.810) 7.180 5.092 ( 13.325 2.967 4.870) 14.494 5.347 ( -5.252 11.083 -8.484) 14.913 5.750 ( -1.883 -9.939 3.633) 10.748 5.882 ( -6.299 -4.998 -4.145) 9.047 6.115 ( -3.769 0.885 7.381) 8.335 6.317 ( 4.202 -2.675 -4.572) 6.761 6.681 ( 2.707 -3.856 5.106) 6.947 6.824 ( -7.678 0.695 -2.946) 8.253 9.020 ( 12.889 5.029 2.251) 14.017 9.134 ( -1.272 10.352 -4.741) 11.457 9.582 ( -7.217 1.866 6.291) 9.754 9.805 ( 7.509 -4.878 -6.884) 11.295 10.007 ( 3.639 -0.004 2.303) 4.307 10.064 ( 2.320 4.814 -1.233) 5.485 10.260 ( -11.298 -2.797 1.996) 11.809 10.319 ( 2.130 -8.818 -1.267) 9.160 13.362 ( 6.216 9.642 1.753) 11.606 13.423 ( 2.857 7.305 -1.921) 8.076 13.595 ( -6.803 -5.239 1.123) 8.660 13.630 ( -0.895 -9.398 -0.989) 9.492 18.633 ( 0.519 -0.329 5.985) 6.016 18.899 ( -1.014 0.162 -8.467) 8.529 19.210 ( 4.659 5.268 0.288) 7.039 19.225 ( 2.927 5.173 -0.568) 5.971 19.441 ( 3.005 8.983 0.584) 9.491 19.467 ( 4.440 5.900 -0.905) 7.439 19.635 ( -0.745 -3.848 4.349) 5.855 19.705 ( -6.629 -2.478 -0.507) 7.095 19.765 ( 1.746 -5.880 1.702) 6.365 19.863 ( -1.133 -2.384 -1.726) 3.154 19.890 ( -3.845 -4.235 0.171) 5.723 19.917 ( -3.817 -5.527 -0.884) 6.775 27.224 ( -0.086 0.870 0.967) 1.304 27.264 ( 0.427 -0.484 -1.453) 1.590 27.317 ( -2.588 0.650 1.700) 3.164 27.367 ( 1.952 -2.084 -1.200) 3.097 37.165 ( 10.210 2.660 0.362) 10.557 37.192 ( 1.362 5.758 -1.181) 6.034 37.517 ( 2.036 10.254 0.722) 10.479 37.572 ( -2.333 5.249 -2.126) 6.125 37.950 ( -6.019 -12.176 4.265) 14.237 38.164 ( 0.375 -4.992 -9.217) 10.489 38.811 ( 1.164 -0.316 17.071) 17.113 39.291 ( 3.668 1.744 -10.459) 11.220 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -9.013 -1.980 7.088) 11.636 0.990 ( 3.852 -7.476 -5.915) 10.282 1.237 ( -13.446 -2.809 0.657) 13.752 1.294 ( -1.913 0.579 1.623) 2.575 1.338 ( -0.192 -1.337 -1.916) 2.344 1.388 ( 1.578 -3.289 2.407) 4.370 1.489 ( -2.941 2.691 1.096) 4.134 1.562 ( 2.705 -0.155 -0.017) 2.709 1.619 ( 3.847 -0.121 0.524) 3.885 1.674 ( 2.807 -3.121 -1.222) 4.372 1.914 ( -4.130 1.363 -0.211) 4.354 1.969 ( 0.244 3.058 0.536) 3.114 1.992 ( 2.922 1.068 -1.044) 3.281 2.054 ( 7.319 0.141 -0.240) 7.324 2.590 ( -8.539 4.751 -0.821) 9.806 2.729 ( 4.313 -1.131 0.051) 4.459 2.812 ( -9.563 3.321 1.058) 10.178 2.990 ( 4.709 -7.406 1.055) 8.839 3.630 ( -9.464 -1.007 -4.367) 10.471 3.735 ( 8.690 -7.997 8.470) 14.533 4.748 ( -2.072 7.740 1.424) 8.138 4.909 ( 10.305 2.544 -4.039) 11.357 5.225 ( -8.499 11.417 -6.142) 15.502 5.379 ( 8.420 -1.639 5.202) 10.032 5.655 ( -2.964 -4.757 1.672) 5.849 5.737 ( 0.581 -8.209 -1.921) 8.450 6.172 ( -1.900 4.257 6.224) 7.776 6.310 ( 4.215 -0.566 -5.856) 7.237 6.664 ( -8.322 0.482 -2.430) 8.683 6.737 ( 2.128 -4.533 4.732) 6.890 9.025 ( -10.601 9.236 -2.098) 14.215 9.213 ( 0.719 -7.726 3.186) 8.388 9.666 ( -8.179 0.719 -8.125) 11.551 9.722 ( 15.023 3.396 3.689) 15.838 10.063 ( -8.283 -1.611 1.759) 8.620 10.155 ( 3.209 0.232 -0.889) 3.338 10.190 ( 7.803 4.194 1.529) 8.990 10.351 ( 10.285 -1.018 -2.510) 10.636 13.280 ( -16.971 -0.023 0.654) 16.984 13.527 ( 2.168 -10.718 -0.724) 10.959 13.541 ( 2.818 8.784 0.132) 9.226 13.665 ( 9.796 1.933 -0.118) 9.986 18.721 ( 1.389 -0.425 8.206) 8.334 18.791 ( -0.927 0.386 -8.733) 8.790 19.211 ( -7.652 0.942 -0.206) 7.713 19.263 ( -2.423 2.443 -0.567) 3.487 19.397 ( -10.845 -3.376 0.474) 11.368 19.537 ( 0.918 0.131 -1.178) 1.499 19.650 ( 0.821 -0.134 1.405) 1.632 19.736 ( 4.036 1.928 2.518) 5.133 19.788 ( 1.248 2.797 1.079) 3.248 19.811 ( 3.729 -1.328 0.290) 3.969 19.839 ( 1.525 -0.877 -3.675) 4.075 19.901 ( 7.024 -2.953 0.663) 7.648 27.193 ( -4.866 -0.475 0.132) 4.891 27.228 ( -0.257 -0.727 0.808) 1.116 27.370 ( 3.554 1.410 0.296) 3.835 27.378 ( 2.246 -0.075 -1.386) 2.640 37.226 ( -2.799 6.501 -1.814) 7.307 37.295 ( 2.745 3.206 -1.785) 4.583 37.544 ( -5.196 -2.159 -0.033) 5.627 37.591 ( 1.167 -1.579 1.225) 2.314 37.849 ( -6.181 -0.883 8.026) 10.168 38.095 ( 11.248 -2.599 -8.341) 14.242 39.016 ( 1.049 0.775 15.222) 15.278 39.184 ( -0.553 0.973 -17.444) 17.479 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 0.000 -7.664 -1.623) 7.834 1.104 ( 0.000 -1.584 2.454) 2.921 1.158 ( 0.000 0.537 2.132) 2.199 1.369 ( -0.000 1.549 -0.288) 1.576 1.461 ( -0.000 -0.099 -0.351) 0.364 1.474 ( -0.000 0.013 -0.300) 0.301 1.495 ( 0.000 -1.769 -2.106) 2.751 1.501 ( -0.000 2.754 0.388) 2.781 1.617 ( -0.000 0.715 -0.432) 0.835 1.621 ( -0.000 8.223 -2.646) 8.639 1.919 ( 0.000 -2.386 0.994) 2.585 1.980 ( 0.000 -1.865 0.260) 1.883 2.034 ( 0.000 -6.243 1.190) 6.356 2.045 ( 0.000 -5.956 0.051) 5.956 2.616 ( 0.000 -0.948 0.805) 1.244 2.621 ( 0.000 0.242 3.573) 3.581 2.688 ( 0.000 -3.867 0.376) 3.885 3.232 ( -0.000 2.446 -3.102) 3.950 3.609 ( 0.000 -1.764 4.968) 5.272 4.206 ( -0.000 5.993 -15.415) 16.539 4.479 ( 0.000 0.841 3.784) 3.876 4.752 ( -0.000 6.358 -1.623) 6.562 4.761 ( 0.000 0.162 8.261) 8.263 5.456 ( -0.000 16.459 -7.934) 18.272 5.765 ( 0.000 -10.684 2.329) 10.935 6.094 ( -0.000 -2.126 -3.059) 3.725 6.167 ( 0.000 -9.370 -0.463) 9.381 6.217 ( 0.000 -1.704 5.873) 6.115 6.604 ( 0.000 -3.594 3.255) 4.849 6.957 ( -0.000 0.506 -3.609) 3.645 8.615 ( 0.000 0.845 1.993) 2.165 9.321 ( -0.000 22.998 -2.154) 23.099 9.551 ( -0.000 0.622 -1.057) 1.226 9.789 ( -0.000 13.935 -0.292) 13.939 9.917 ( 0.000 -20.511 2.516) 20.665 10.098 ( -0.000 2.789 1.841) 3.342 10.273 ( 0.000 -12.652 -1.142) 12.703 10.480 ( 0.000 -3.402 0.137) 3.405 13.233 ( -0.000 7.341 2.254) 7.679 13.284 ( -0.000 6.600 -2.103) 6.927 13.656 ( 0.000 -6.876 -0.902) 6.935 13.794 ( 0.000 -2.938 0.702) 3.021 18.625 ( 0.000 -0.468 5.966) 5.985 18.919 ( -0.000 0.483 -8.756) 8.769 19.046 ( -0.000 2.885 0.369) 2.908 19.148 ( -0.000 4.231 0.219) 4.237 19.372 ( -0.000 13.255 -0.058) 13.255 19.411 ( -0.000 14.991 -1.439) 15.060 19.662 ( 0.000 -2.981 4.964) 5.790 19.752 ( 0.000 -13.323 0.370) 13.328 19.772 ( 0.000 -10.549 0.750) 10.576 19.880 ( -0.000 -1.401 -2.788) 3.120 20.026 ( 0.000 -3.290 -0.461) 3.322 20.026 ( 0.000 -2.689 0.563) 2.747 27.221 ( -0.000 0.741 -0.547) 0.921 27.225 ( -0.000 1.589 1.383) 2.106 27.331 ( 0.000 -3.132 -1.306) 3.393 27.408 ( 0.000 -0.864 0.819) 1.190 36.930 ( -0.000 2.230 1.517) 2.697 37.163 ( -0.000 2.747 0.902) 2.891 37.470 ( -0.000 17.041 -1.931) 17.150 37.646 ( -0.000 11.672 -7.496) 13.871 38.043 ( 0.000 -16.440 2.185) 16.584 38.181 ( 0.000 -5.945 1.568) 6.148 38.798 ( 0.000 -2.502 14.667) 14.879 39.221 ( -0.000 1.748 -8.207) 8.391 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 1.937 -7.732 -5.087) 9.456 1.069 ( -6.510 -0.936 3.868) 7.630 1.205 ( 3.089 -0.136 2.275) 3.839 1.354 ( 0.549 -5.618 -2.921) 6.356 1.402 ( -2.124 -4.118 -1.448) 4.854 1.449 ( 2.452 -0.741 -0.865) 2.703 1.454 ( 0.774 -3.801 -2.222) 4.471 1.555 ( -1.046 3.849 1.168) 4.156 1.618 ( -2.358 6.048 -1.450) 6.652 1.678 ( 0.521 3.463 0.065) 3.503 1.920 ( 0.403 -0.224 1.154) 1.242 1.945 ( -2.972 -3.994 1.135) 5.106 1.976 ( -0.124 0.739 0.280) 0.799 2.043 ( -0.378 1.659 0.050) 1.703 2.541 ( 1.007 -5.025 1.121) 5.246 2.719 ( 0.828 0.976 1.516) 1.984 2.735 ( 8.457 -4.042 0.302) 9.378 3.149 ( -7.071 0.702 -3.279) 7.826 3.623 ( 0.543 -6.107 4.255) 7.463 3.990 ( -11.437 5.868 -12.303) 17.793 4.602 ( 6.566 2.516 2.419) 7.436 4.816 ( -1.288 8.347 2.799) 8.897 4.951 ( 11.478 -0.227 6.463) 13.174 5.466 ( -4.636 11.339 -8.019) 14.641 5.702 ( -0.404 -8.109 3.500) 8.841 5.936 ( -8.587 -3.867 -2.831) 9.834 6.152 ( 5.091 -3.403 -3.306) 6.960 6.263 ( -1.958 1.800 5.593) 6.193 6.624 ( 3.612 -5.679 2.839) 7.304 6.872 ( -3.572 -0.967 -5.298) 6.462 8.775 ( 13.381 1.192 2.942) 13.752 9.365 ( -7.733 4.401 -2.341) 9.200 9.589 ( 6.998 4.366 -3.748) 9.060 9.735 ( -5.873 -9.812 5.152) 12.543 9.991 ( 2.975 13.525 3.249) 14.224 10.132 ( -0.014 -6.725 0.171) 6.727 10.203 ( -0.417 4.965 -0.543) 5.012 10.396 ( -6.086 -1.798 0.094) 6.347 13.286 ( 5.218 -7.707 -0.036) 9.308 13.374 ( 5.668 5.890 -0.774) 8.210 13.626 ( -2.202 4.620 0.539) 5.147 13.714 ( -7.325 -2.388 0.330) 7.712 18.697 ( 0.283 -0.580 7.843) 7.869 18.822 ( -0.774 1.097 -9.206) 9.303 19.119 ( 6.345 0.358 0.601) 6.384 19.199 ( 3.704 -0.470 0.031) 3.733 19.474 ( 1.099 3.114 0.625) 3.360 19.557 ( -1.369 11.642 -0.562) 11.735 19.583 ( 0.433 -7.134 0.215) 7.150 19.675 ( 2.138 -5.390 -0.524) 5.822 19.763 ( -0.248 -0.093 5.238) 5.245 19.832 ( 0.394 -1.545 -4.379) 4.660 19.932 ( -7.104 -0.622 0.084) 7.132 19.993 ( -4.312 -0.276 -0.277) 4.329 27.216 ( 0.542 -4.124 -0.044) 4.160 27.231 ( 1.177 -0.089 -0.729) 1.387 27.336 ( 0.498 3.538 -0.202) 3.579 27.389 ( -2.711 0.221 1.231) 2.986 37.045 ( 8.007 2.198 2.894) 8.793 37.211 ( 1.833 2.180 1.587) 3.261 37.572 ( 0.835 5.493 -2.151) 5.958 37.628 ( -3.032 5.673 -5.228) 8.289 37.937 ( 0.050 -8.441 1.197) 8.525 38.128 ( -5.660 -0.285 1.035) 5.761 38.958 ( 2.276 -2.789 16.912) 17.291 39.145 ( 1.168 1.452 -10.852) 11.011 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 0.000 -8.370 -6.568) 10.639 1.159 ( 0.000 -0.231 4.099) 4.106 1.202 ( 0.000 -15.614 -4.047) 16.130 1.210 ( -0.000 1.352 0.359) 1.399 1.345 ( -0.000 1.348 -5.276) 5.446 1.402 ( 0.000 -6.375 0.723) 6.416 1.408 ( 0.000 -1.195 -0.491) 1.292 1.606 ( -0.000 2.790 0.712) 2.879 1.671 ( -0.000 2.658 -0.061) 2.659 1.710 ( -0.000 5.989 -1.610) 6.201 1.927 ( 0.000 -0.623 1.150) 1.308 1.993 ( -0.000 2.115 0.930) 2.310 2.000 ( 0.000 0.271 0.699) 0.749 2.049 ( -0.000 4.983 0.593) 5.018 2.500 ( 0.000 -7.816 0.218) 7.819 2.592 ( 0.000 -3.276 0.719) 3.354 2.761 ( 0.000 0.098 1.947) 1.949 3.159 ( -0.000 -0.967 -4.396) 4.501 3.579 ( 0.000 -9.736 2.383) 10.023 4.005 ( -0.000 11.660 -18.054) 21.491 4.628 ( 0.000 3.162 5.421) 6.276 4.909 ( 0.000 -2.098 6.604) 6.930 4.959 ( -0.000 9.608 5.719) 11.181 5.457 ( 0.000 -5.159 -4.002) 6.530 5.740 ( -0.000 6.372 1.290) 6.502 5.952 ( 0.000 -9.185 -3.296) 9.758 6.028 ( -0.000 3.441 -4.545) 5.701 6.366 ( 0.000 2.753 6.097) 6.690 6.553 ( 0.000 -6.544 1.318) 6.676 6.811 ( -0.000 -2.506 -6.980) 7.416 8.733 ( 0.000 2.949 4.636) 5.494 9.276 ( 0.000 -12.231 -5.094) 13.250 9.565 ( 0.000 -9.499 4.531) 10.524 9.861 ( -0.000 19.149 1.320) 19.194 9.958 ( 0.000 -13.467 -1.561) 13.558 10.217 ( -0.000 16.953 4.015) 17.422 10.345 ( -0.000 13.669 3.611) 14.138 10.414 ( -0.000 -1.442 -1.959) 2.433 13.115 ( 0.000 -16.078 -1.082) 16.115 13.373 ( -0.000 4.357 0.491) 4.384 13.731 ( -0.000 9.572 1.155) 9.641 13.757 ( 0.000 -1.107 -0.445) 1.193 18.745 ( -0.000 1.914 -8.805) 9.010 18.780 ( 0.000 -0.727 8.762) 8.792 19.064 ( 0.000 -2.375 0.884) 2.534 19.135 ( 0.000 -5.398 -0.196) 5.402 19.404 ( 0.000 -13.250 0.874) 13.279 19.491 ( 0.000 -14.768 0.635) 14.782 19.669 ( -0.000 14.833 -1.311) 14.891 19.715 ( -0.000 13.201 -0.024) 13.201 19.760 ( -0.000 -0.740 -6.052) 6.097 19.831 ( 0.000 1.641 4.768) 5.043 20.011 ( -0.000 3.028 -0.700) 3.108 20.027 ( -0.000 1.756 0.347) 1.790 27.154 ( 0.000 -5.701 -0.733) 5.748 27.216 ( -0.000 -0.171 -0.447) 0.478 27.386 ( -0.000 5.796 0.557) 5.823 27.426 ( 0.000 0.557 1.046) 1.185 37.039 ( 0.000 1.643 4.877) 5.146 37.219 ( 0.000 -0.341 2.144) 2.171 37.537 ( 0.000 -5.452 -1.528) 5.662 37.636 ( -0.000 2.874 -5.881) 6.545 37.873 ( 0.000 -5.729 -1.600) 5.948 38.273 ( -0.000 10.165 5.387) 11.504 38.986 ( -0.000 1.212 -7.911) 8.003 39.141 ( 0.000 -3.242 16.152) 16.474 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 0.000 -0.000 11.175) 11.175 0.762 ( 0.000 -0.000 11.175) 11.175 1.078 ( 0.000 -0.000 13.268) 13.268 1.260 ( 0.000 0.000 -0.422) 0.422 1.260 ( -0.000 0.000 -0.422) 0.422 1.460 ( 0.000 0.000 -0.759) 0.759 1.460 ( -0.000 0.000 -0.759) 0.759 1.657 ( -0.000 0.000 -5.485) 5.485 1.657 ( -0.000 0.000 -5.485) 5.485 1.675 ( -0.000 0.000 -1.121) 1.121 1.968 ( 0.000 -0.000 2.153) 2.153 2.237 ( -0.000 0.000 -0.830) 0.830 2.400 ( 0.000 -0.000 1.022) 1.022 2.400 ( -0.000 -0.000 1.022) 1.022 2.455 ( 0.000 -0.000 1.849) 1.849 2.455 ( 0.000 -0.000 1.849) 1.849 2.703 ( 0.000 -0.000 5.234) 5.234 3.055 ( -0.000 0.000 -0.007) 0.007 3.238 ( 0.000 -0.000 8.645) 8.645 4.487 ( -0.000 0.000 -4.808) 4.808 4.487 ( -0.000 0.000 -4.808) 4.808 4.517 ( -0.000 0.000 -12.330) 12.330 5.046 ( -0.000 0.000 -7.801) 7.801 5.046 ( -0.000 0.000 -7.801) 7.801 6.139 ( 0.000 -0.000 4.168) 4.168 6.333 ( 0.000 -0.000 5.216) 5.216 6.333 ( 0.000 -0.000 5.216) 5.216 6.385 ( -0.000 0.000 -0.527) 0.527 6.694 ( 0.000 -0.000 0.769) 0.769 6.694 ( -0.000 -0.000 0.769) 0.769 8.911 ( -0.000 0.000 -3.043) 3.043 8.911 ( -0.000 0.000 -3.043) 3.043 9.021 ( 0.000 0.000 -3.556) 3.556 9.021 ( -0.000 -0.000 -3.556) 3.556 10.480 ( 0.000 -0.000 3.340) 3.340 10.480 ( 0.000 -0.000 3.340) 3.340 10.779 ( -0.000 0.000 -1.890) 1.890 10.779 ( -0.000 0.000 -1.890) 1.890 12.475 ( 0.000 -0.000 5.115) 5.115 13.102 ( -0.000 0.000 -5.959) 5.959 13.919 ( 0.000 -0.000 1.507) 1.507 14.054 ( -0.000 0.000 -0.938) 0.938 18.568 ( -0.000 0.000 -2.164) 2.164 18.829 ( 0.000 -0.000 0.225) 0.225 18.829 ( 0.000 -0.000 0.225) 0.225 18.882 ( -0.000 0.000 -0.690) 0.690 18.882 ( -0.000 0.000 -0.690) 0.690 19.239 ( -0.000 0.000 -3.063) 3.063 19.679 ( -0.000 0.000 -2.125) 2.125 19.902 ( 0.000 -0.000 1.913) 1.913 20.196 ( 0.000 -0.000 0.937) 0.937 20.196 ( 0.000 -0.000 0.937) 0.937 20.217 ( 0.000 -0.000 0.783) 0.783 20.217 ( 0.000 -0.000 0.783) 0.783 27.037 ( 0.000 -0.000 2.029) 2.029 27.191 ( -0.000 0.000 -0.123) 0.123 27.477 ( 0.000 -0.000 0.075) 0.075 27.588 ( -0.000 0.000 -1.146) 1.146 36.951 ( -0.000 0.000 -2.643) 2.643 36.951 ( -0.000 0.000 -2.643) 2.643 36.992 ( -0.000 0.000 -3.805) 3.805 36.992 ( -0.000 0.000 -3.805) 3.805 38.200 ( 0.000 -0.000 12.740) 12.740 38.200 ( 0.000 -0.000 12.740) 12.740 39.049 ( 0.000 0.000 -0.672) 0.672 39.049 ( -0.000 0.000 -0.672) 0.672 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 1.911 1.104 9.940) 10.182 0.990 ( 5.292 3.055 9.220) 11.061 1.149 ( -6.298 -3.636 0.562) 7.294 1.239 ( 3.052 1.762 9.394) 10.034 1.352 ( 4.326 2.498 0.404) 5.012 1.385 ( -3.696 -2.134 -1.662) 4.580 1.471 ( 1.062 0.613 -0.955) 1.554 1.562 ( -1.251 -0.722 -5.845) 6.021 1.628 ( 1.053 0.608 -4.646) 4.803 1.642 ( -1.587 -0.916 -1.627) 2.451 1.984 ( -1.081 -0.624 2.647) 2.927 2.149 ( -5.226 -3.018 -1.000) 6.117 2.344 ( -5.004 -2.889 0.224) 5.782 2.368 ( -8.355 -4.824 1.912) 9.836 2.480 ( 2.905 1.677 2.951) 4.468 2.508 ( 4.368 2.522 0.311) 5.053 2.823 ( 5.203 3.004 4.930) 7.772 3.056 ( -0.670 -0.387 -1.627) 1.801 3.360 ( 1.371 0.792 9.668) 9.797 4.338 ( -5.965 -3.444 -10.612) 12.652 4.464 ( 3.690 2.130 -5.854) 7.240 4.542 ( 7.028 4.058 0.741) 8.149 4.848 ( -1.909 -1.102 -8.616) 8.893 5.125 ( 8.091 4.671 -9.316) 13.194 6.060 ( -9.371 -5.410 6.642) 12.697 6.236 ( -8.021 -4.631 4.962) 10.507 6.316 ( -5.527 -3.191 -2.021) 6.694 6.520 ( 5.017 2.897 7.033) 9.112 6.587 ( -3.654 -2.110 -0.830) 4.300 6.802 ( 3.247 1.875 0.210) 3.755 8.794 ( -5.033 -2.906 -2.993) 6.537 8.856 ( 2.990 1.726 -5.629) 6.603 9.042 ( 9.320 5.381 1.250) 10.834 9.280 ( 15.323 8.847 -3.944) 18.128 10.423 ( -6.534 -3.772 3.394) 8.273 10.513 ( -3.333 -1.924 1.055) 3.990 10.629 ( -10.113 -5.839 -1.842) 11.822 10.714 ( -4.273 -2.467 -1.670) 5.209 12.643 ( 9.541 5.508 5.181) 12.174 13.105 ( 6.150 3.551 -5.892) 9.227 13.891 ( -4.271 -2.466 1.476) 5.148 14.005 ( -3.322 -1.918 -0.967) 3.956 18.561 ( 0.011 0.006 0.858) 0.858 18.868 ( 3.825 2.208 0.360) 4.431 18.895 ( 5.261 3.037 0.372) 6.086 18.931 ( 4.579 2.644 -0.652) 5.328 18.941 ( 6.242 3.604 -1.070) 7.287 19.163 ( -1.413 -0.816 -6.004) 6.222 19.657 ( -1.521 -0.878 1.420) 2.259 19.912 ( -0.183 -0.106 0.104) 0.236 20.132 ( -6.235 -3.600 1.074) 7.279 20.164 ( -4.256 -2.457 0.913) 4.998 20.188 ( -3.596 -2.076 0.473) 4.180 20.195 ( -2.690 -1.553 0.409) 3.133 27.077 ( 1.619 0.935 2.032) 2.761 27.199 ( 1.092 0.630 -0.449) 1.338 27.452 ( -2.635 -1.521 0.361) 3.064 27.549 ( -2.130 -1.230 -1.213) 2.742 36.942 ( 2.100 1.213 -3.502) 4.260 37.004 ( 8.164 4.714 -4.234) 10.334 37.015 ( 6.020 3.476 -1.359) 7.083 37.075 ( 7.607 4.392 -3.180) 9.342 38.284 ( -1.321 -0.763 7.957) 8.102 38.402 ( 1.919 1.108 14.859) 15.023 38.813 ( -11.387 -6.574 -2.875) 13.459 39.181 ( 5.678 3.278 -1.992) 6.852 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -4.945 -2.855 2.033) 6.061 1.049 ( 1.330 0.768 7.187) 7.349 1.151 ( 1.374 0.793 8.328) 8.478 1.302 ( -2.102 -1.214 -1.597) 2.905 1.371 ( 2.122 1.225 3.389) 4.182 1.437 ( 3.911 2.258 -0.633) 4.561 1.480 ( -0.705 -0.407 -5.064) 5.129 1.504 ( 0.829 0.478 1.155) 1.500 1.587 ( -1.402 -0.809 -1.663) 2.321 1.608 ( 1.396 0.806 -3.267) 3.643 1.978 ( -1.794 -1.036 2.422) 3.187 2.039 ( -3.711 -2.142 -1.156) 4.438 2.179 ( -9.938 -5.738 1.887) 11.630 2.209 ( -6.562 -3.789 -0.804) 7.620 2.588 ( 3.615 2.087 2.181) 4.710 2.629 ( 6.463 3.731 -0.745) 7.499 2.954 ( -6.701 -3.869 -3.041) 8.313 2.986 ( 4.515 2.607 4.539) 6.912 3.495 ( 1.243 0.718 10.942) 11.036 4.045 ( -10.338 -5.969 -8.040) 14.393 4.526 ( 6.519 3.764 -3.641) 8.362 4.774 ( 10.508 6.067 4.442) 12.920 4.784 ( 4.190 2.419 -8.886) 10.118 5.178 ( 6.865 3.964 -9.466) 12.347 5.963 ( -6.080 -3.510 6.972) 9.894 6.094 ( -10.451 -6.034 2.972) 12.429 6.150 ( -5.984 -3.455 -1.457) 7.062 6.515 ( -2.084 -1.203 -2.338) 3.355 6.673 ( 1.586 0.916 7.775) 7.988 6.812 ( -2.062 -1.191 -1.312) 2.718 8.729 ( 1.045 0.603 -3.261) 3.477 8.957 ( 12.561 7.252 -4.286) 15.124 9.291 ( 9.358 5.403 4.579) 11.737 9.570 ( 15.899 9.179 -4.562) 18.916 10.260 ( -9.905 -5.718 0.699) 11.458 10.338 ( -11.658 -6.731 -1.844) 13.587 10.401 ( -9.439 -5.450 1.177) 10.963 10.595 ( -5.568 -3.215 -0.632) 6.461 12.937 ( 12.125 7.000 4.118) 14.593 13.214 ( 8.667 5.004 -4.749) 11.078 13.772 ( -7.956 -4.593 1.292) 9.277 13.909 ( -4.390 -2.534 -0.792) 5.130 18.586 ( 0.069 0.040 3.659) 3.660 18.974 ( 5.305 3.063 -0.111) 6.127 18.985 ( 1.044 0.603 -4.933) 5.078 19.048 ( 6.380 3.684 -0.410) 7.379 19.121 ( 11.455 6.613 -0.971) 13.262 19.138 ( 7.700 4.446 -2.327) 9.191 19.654 ( -1.512 -0.873 4.225) 4.572 19.893 ( -1.065 -0.615 -1.910) 2.271 19.965 ( -9.871 -5.699 1.256) 11.468 20.033 ( -8.726 -5.038 0.030) 10.076 20.088 ( -5.622 -3.246 1.026) 6.572 20.120 ( -4.096 -2.365 0.014) 4.730 27.142 ( 2.305 1.331 1.601) 3.106 27.231 ( 2.549 1.472 -0.653) 3.015 27.375 ( -4.851 -2.801 0.430) 5.618 27.486 ( -2.327 -1.343 -1.030) 2.877 36.979 ( 4.700 2.714 -3.949) 6.712 37.133 ( 5.607 3.237 -1.327) 6.609 37.177 ( 11.259 6.500 -2.633) 13.264 37.251 ( 10.483 6.053 -0.801) 12.132 38.265 ( -6.185 -3.571 2.005) 7.418 38.531 ( -10.609 -6.125 -4.180) 12.944 38.601 ( 1.092 0.630 16.182) 16.231 39.260 ( 5.322 3.073 -5.036) 7.945 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( -8.305 -4.795 4.226) 10.480 1.169 ( 2.585 1.492 1.463) 3.324 1.237 ( -2.164 -1.249 -3.275) 4.119 1.252 ( 0.775 0.447 6.816) 6.874 1.402 ( -3.335 -1.926 2.386) 4.530 1.436 ( -5.220 -3.014 0.724) 6.071 1.455 ( 0.902 0.521 -0.845) 1.342 1.534 ( 4.012 2.316 -0.239) 4.638 1.579 ( 2.725 1.574 0.271) 3.159 1.630 ( 2.388 1.379 -0.938) 2.912 1.968 ( -1.578 -0.911 -1.711) 2.500 1.980 ( 0.635 0.366 0.560) 0.922 2.033 ( -4.056 -2.342 0.382) 4.699 2.071 ( -4.937 -2.850 -1.175) 5.820 2.640 ( -0.044 -0.025 -0.535) 0.537 2.715 ( -7.555 -4.362 -1.495) 8.850 2.744 ( 0.976 0.563 -3.205) 3.397 3.100 ( 1.629 0.941 4.666) 5.031 3.681 ( 3.881 2.240 14.787) 15.451 3.780 ( -7.905 -4.564 -4.484) 10.170 4.613 ( 4.002 2.311 -3.474) 5.782 4.832 ( 8.771 5.064 -7.343) 12.510 4.963 ( 2.825 1.631 -1.570) 3.620 5.290 ( 10.888 6.286 -1.016) 12.613 5.870 ( -10.143 -5.856 -1.656) 11.829 5.954 ( -1.219 -0.704 5.512) 5.689 6.046 ( -5.189 -2.996 2.774) 6.603 6.434 ( -1.640 -0.947 -5.173) 5.509 6.699 ( -5.749 -3.319 -1.809) 6.880 6.764 ( -0.857 -0.495 7.393) 7.459 8.730 ( 2.574 1.486 -4.583) 5.462 9.296 ( 20.551 11.865 -0.941) 23.749 9.416 ( -4.917 -2.839 5.335) 7.791 9.864 ( 15.792 9.117 -2.854) 18.457 10.023 ( -14.128 -8.157 -3.981) 16.793 10.165 ( 2.771 1.600 -1.355) 3.475 10.226 ( -7.856 -4.536 1.188) 9.149 10.473 ( -5.214 -3.010 0.557) 6.047 13.211 ( 9.728 5.616 2.249) 11.456 13.301 ( -0.422 -0.244 -1.839) 1.902 13.640 ( -1.903 -1.098 -0.013) 2.197 13.813 ( -3.718 -2.147 -0.432) 4.315 18.644 ( 0.379 0.219 6.296) 6.311 18.892 ( -0.920 -0.531 -8.646) 8.711 19.064 ( 2.890 1.668 -0.693) 3.408 19.155 ( 2.896 1.672 -0.112) 3.346 19.373 ( 12.839 7.412 0.704) 14.842 19.386 ( 13.432 7.755 -0.948) 15.538 19.674 ( -2.503 -1.445 5.019) 5.792 19.714 ( -11.932 -6.889 0.778) 13.799 19.812 ( -10.812 -6.242 0.529) 12.496 19.869 ( -0.365 -0.211 -3.314) 3.340 20.002 ( -2.762 -1.595 0.943) 3.326 20.043 ( -2.517 -1.453 -0.242) 2.916 27.197 ( 1.370 0.791 0.857) 1.799 27.263 ( -5.227 -3.018 -0.107) 6.036 27.295 ( 3.529 2.037 -0.092) 4.076 27.439 ( -0.922 -0.533 -0.873) 1.377 37.032 ( 4.130 2.385 -4.746) 6.728 37.211 ( 3.019 1.743 -1.667) 3.864 37.413 ( 10.383 5.994 1.652) 12.102 37.469 ( 8.286 4.784 2.711) 9.944 38.075 ( -11.121 -6.420 -0.510) 12.851 38.305 ( -4.543 -2.623 -6.068) 8.021 38.803 ( 1.613 0.931 15.674) 15.784 39.281 ( 4.039 2.332 -11.296) 12.220 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 0.000 3.369 8.673) 9.304 1.086 ( 0.000 6.791 8.579) 10.942 1.187 ( 0.000 -3.832 1.229) 4.025 1.320 ( 0.000 -3.877 3.655) 5.328 1.336 ( -0.000 3.047 0.210) 3.055 1.362 ( 0.000 -2.216 2.729) 3.515 1.447 ( -0.000 0.787 -1.284) 1.506 1.505 ( -0.000 0.676 -6.386) 6.422 1.579 ( -0.000 1.428 -4.470) 4.693 1.629 ( -0.000 -0.095 -2.538) 2.539 2.014 ( 0.000 -1.254 2.522) 2.817 2.148 ( 0.000 -4.594 -1.509) 4.835 2.327 ( 0.000 -7.908 1.324) 8.018 2.401 ( 0.000 -7.807 1.873) 8.029 2.458 ( -0.000 0.409 0.278) 0.495 2.538 ( -0.000 4.600 1.265) 4.770 2.830 ( 0.000 -0.404 4.691) 4.709 3.078 ( -0.000 4.857 -1.984) 5.247 3.481 ( 0.000 1.536 11.202) 11.307 4.241 ( -0.000 1.459 -14.293) 14.368 4.432 ( -0.000 0.963 -0.152) 0.974 4.540 ( -0.000 6.181 3.707) 7.207 4.739 ( -0.000 -3.596 -9.126) 9.809 5.030 ( -0.000 11.089 -10.002) 14.934 6.107 ( 0.000 -10.798 4.640) 11.753 6.313 ( 0.000 -4.920 -1.965) 5.298 6.331 ( 0.000 -5.606 5.922) 8.154 6.534 ( 0.000 -8.761 -2.415) 9.088 6.567 ( 0.000 3.885 6.402) 7.489 6.823 ( -0.000 6.947 -0.836) 6.997 8.732 ( 0.000 -7.999 -2.285) 8.319 8.820 ( -0.000 2.625 -3.742) 4.571 9.057 ( -0.000 12.527 1.739) 12.647 9.239 ( -0.000 17.501 -4.066) 17.967 10.448 ( 0.000 -9.206 2.239) 9.475 10.537 ( 0.000 -5.924 2.374) 6.382 10.652 ( 0.000 -7.545 -1.201) 7.640 10.654 ( 0.000 -6.525 -2.539) 7.002 12.704 ( -0.000 10.756 5.692) 12.169 13.034 ( -0.000 6.854 -6.134) 9.198 13.918 ( 0.000 -3.250 1.499) 3.579 13.985 ( 0.000 -4.975 -1.246) 5.128 18.586 ( 0.000 -0.315 3.965) 3.977 18.866 ( -0.000 3.564 0.414) 3.588 18.889 ( -0.000 5.106 0.494) 5.130 18.918 ( -0.000 5.718 -1.260) 5.856 18.954 ( -0.000 8.578 -0.835) 8.618 19.078 ( -0.000 -0.262 -9.013) 9.017 19.686 ( 0.000 -2.052 4.113) 4.596 19.904 ( -0.000 -0.327 -1.523) 1.558 20.163 ( 0.000 -6.000 0.933) 6.072 20.168 ( 0.000 -5.392 0.563) 5.422 20.177 ( 0.000 -4.525 0.393) 4.542 20.201 ( 0.000 -3.257 0.308) 3.271 27.100 ( -0.000 1.796 2.096) 2.760 27.189 ( -0.000 0.892 -0.885) 1.256 27.465 ( 0.000 -1.946 0.785) 2.098 27.529 ( 0.000 -3.321 -1.419) 3.612 36.875 ( -0.000 -0.591 -1.518) 1.629 36.955 ( -0.000 7.123 -2.225) 7.463 36.983 ( -0.000 5.257 -1.070) 5.365 37.115 ( -0.000 15.856 -4.365) 16.446 38.353 ( 0.000 -7.441 10.151) 12.586 38.583 ( 0.000 5.244 13.353) 14.346 38.758 ( 0.000 -15.049 -4.131) 15.606 39.147 ( -0.000 6.762 -4.991) 8.405 ======================= Grid point 123 (40/44) ======================= q-point: ( 0.57 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -3.839 0.775 3.525) 5.269 1.132 ( -1.899 -0.598 3.794) 4.285 1.238 ( 0.797 3.942 5.822) 7.076 1.251 ( 1.365 -6.283 0.255) 6.434 1.383 ( 2.988 2.121 -1.264) 3.876 1.415 ( -1.269 1.618 0.313) 2.080 1.437 ( -0.560 1.174 -2.391) 2.722 1.506 ( 2.885 2.545 1.634) 4.180 1.542 ( 0.698 -0.896 -3.611) 3.785 1.599 ( -0.581 2.078 -2.834) 3.562 2.007 ( -1.244 -3.200 1.836) 3.894 2.057 ( -3.283 -3.848 -1.221) 5.203 2.233 ( -4.356 -9.505 1.966) 10.639 2.278 ( -5.679 -7.399 -0.731) 9.356 2.522 ( 3.716 0.326 2.699) 4.604 2.588 ( 2.272 3.790 -1.115) 4.557 2.935 ( 7.298 -2.269 4.082) 8.664 3.051 ( -6.420 4.728 -2.833) 8.461 3.617 ( 0.550 0.240 11.831) 11.846 4.041 ( -6.669 -0.316 -12.949) 14.569 4.472 ( 2.703 3.219 1.686) 4.529 4.643 ( 2.265 0.915 -6.679) 7.112 4.753 ( 8.981 7.328 5.935) 13.022 5.052 ( 2.626 10.729 -10.416) 15.183 6.032 ( -2.473 -9.772 4.691) 11.118 6.163 ( -7.189 -6.310 -3.440) 10.165 6.277 ( -7.745 -3.779 6.154) 10.590 6.438 ( 1.716 -7.873 -3.473) 8.774 6.702 ( 4.161 -0.123 6.268) 7.525 6.850 ( -2.326 4.331 -2.475) 5.504 8.728 ( 6.164 0.016 0.368) 6.175 8.806 ( -0.083 7.634 -4.470) 8.847 9.282 ( 7.367 13.094 4.207) 15.602 9.430 ( 8.807 15.240 -4.689) 18.216 10.323 ( -5.489 -12.700 1.338) 13.900 10.363 ( -7.907 -13.357 -0.996) 15.554 10.532 ( -7.817 -3.456 1.156) 8.625 10.576 ( 0.007 -8.100 -1.425) 8.224 12.928 ( 6.146 11.994 4.993) 14.372 13.098 ( 6.149 8.587 -5.273) 11.805 13.855 ( -5.408 -4.496 1.425) 7.176 13.900 ( -1.597 -6.914 -1.263) 7.207 18.639 ( 0.006 -0.427 6.428) 6.442 18.912 ( 0.125 0.547 -7.276) 7.298 18.959 ( 3.226 5.593 -0.046) 6.457 18.980 ( 4.679 5.497 -0.876) 7.272 19.060 ( 4.252 9.477 -0.671) 10.408 19.078 ( 5.167 9.905 -1.690) 11.299 19.714 ( -0.693 -1.782 5.505) 5.828 19.870 ( -0.473 -0.665 -3.295) 3.395 20.055 ( -6.310 -7.235 0.818) 9.635 20.069 ( -3.546 -8.872 -0.005) 9.554 20.121 ( -2.469 -5.710 0.825) 6.276 20.140 ( -3.156 -4.662 -0.250) 5.635 27.150 ( 1.019 2.298 1.805) 3.095 27.200 ( 1.544 1.404 -1.137) 2.376 27.428 ( -3.355 -2.397 1.028) 4.249 27.470 ( -0.656 -4.135 -1.381) 4.408 36.944 ( 8.538 1.082 -0.499) 8.621 36.971 ( -0.853 7.804 -2.127) 8.133 37.143 ( 8.401 8.495 1.010) 11.990 37.229 ( 1.955 15.503 -4.365) 16.224 38.340 ( -4.404 -8.585 6.117) 11.424 38.519 ( -5.440 -14.055 -4.499) 15.729 38.773 ( 0.487 3.059 14.173) 14.508 39.156 ( 2.875 4.304 -8.203) 9.700 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -7.853 -2.646 4.015) 9.209 1.132 ( 1.497 -4.403 -2.880) 5.470 1.254 ( -3.520 2.016 -0.195) 4.061 1.313 ( 1.751 -0.055 3.867) 4.245 1.410 ( 2.480 2.083 0.724) 3.319 1.450 ( -0.181 0.480 1.208) 1.312 1.464 ( 4.053 3.429 -0.909) 5.386 1.503 ( 0.362 -1.817 -1.595) 2.444 1.563 ( -1.940 1.331 1.020) 2.564 1.610 ( 2.548 2.984 -1.044) 4.060 1.967 ( -2.359 -2.368 -1.348) 3.604 1.972 ( -0.503 -2.993 0.924) 3.172 2.087 ( -6.280 -6.906 0.933) 9.381 2.104 ( -4.926 -5.907 -0.843) 7.737 2.600 ( 0.939 -0.320 0.536) 1.127 2.646 ( 5.201 1.664 -2.386) 5.959 2.904 ( -12.222 3.976 -2.392) 13.073 3.068 ( 6.720 -3.831 3.658) 8.556 3.773 ( 3.157 -2.451 12.149) 12.789 3.801 ( -5.818 -1.333 -7.448) 9.544 4.580 ( 1.062 5.244 -0.453) 5.369 4.665 ( 7.834 3.040 -3.644) 9.160 4.997 ( -1.419 10.670 -2.113) 10.969 5.136 ( 13.569 5.137 0.527) 14.519 5.933 ( -8.703 -6.391 -2.972) 11.199 5.971 ( -0.862 -7.973 3.225) 8.644 6.190 ( -7.497 -0.868 5.734) 9.478 6.348 ( 0.923 -6.106 -5.468) 8.248 6.766 ( -6.374 1.364 -3.839) 7.565 6.811 ( 2.738 -2.682 5.956) 7.083 8.777 ( -5.127 12.540 -2.607) 13.796 9.024 ( 20.755 4.258 0.235) 21.188 9.535 ( 0.686 8.464 5.119) 9.915 9.676 ( 13.644 10.752 -4.318) 17.900 10.094 ( -10.393 -11.464 -1.937) 15.595 10.125 ( -2.872 -7.357 -0.491) 7.913 10.361 ( -10.483 -4.483 1.855) 11.551 10.474 ( -1.336 -8.239 -0.760) 8.382 13.186 ( 6.572 10.350 3.316) 12.701 13.246 ( 7.253 8.329 -3.596) 11.615 13.705 ( -8.349 -5.445 1.281) 10.049 13.795 ( -1.102 -7.788 -1.027) 7.933 18.717 ( 0.296 -0.347 8.232) 8.244 18.804 ( -0.747 -0.308 -9.174) 9.210 19.067 ( 1.657 7.439 -0.266) 7.626 19.122 ( 5.966 5.463 -0.461) 8.103 19.262 ( 8.665 9.715 0.745) 13.039 19.288 ( 10.104 10.318 -0.323) 14.445 19.747 ( -1.304 -1.921 5.505) 5.975 19.792 ( -3.866 -3.419 -3.782) 6.398 19.868 ( -7.486 -5.504 -0.642) 9.314 19.908 ( -6.385 -7.306 -0.057) 9.703 20.011 ( -4.167 -6.642 0.301) 7.847 20.041 ( -1.758 -5.878 0.005) 6.135 27.203 ( 0.737 2.011 1.196) 2.453 27.237 ( 2.674 1.507 -1.530) 3.430 27.347 ( -5.094 -1.996 1.477) 5.667 27.415 ( 0.227 -3.553 -1.237) 3.768 37.013 ( -0.297 8.523 -2.461) 8.876 37.120 ( 9.160 2.040 -0.226) 9.387 37.362 ( 5.804 11.774 -0.339) 13.131 37.408 ( 9.691 7.343 2.236) 12.363 38.179 ( -10.222 -9.166 1.848) 13.853 38.266 ( -4.875 -10.896 -4.218) 12.660 38.962 ( 0.614 2.085 14.149) 14.315 39.122 ( 2.573 2.225 -12.593) 13.044 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 0.000 -6.727 -3.763) 7.708 1.156 ( 0.000 -0.485 1.389) 1.471 1.226 ( 0.000 -3.879 5.724) 6.915 1.318 ( -0.000 3.125 0.322) 3.141 1.384 ( -0.000 5.847 0.761) 5.896 1.417 ( -0.000 3.942 -4.490) 5.975 1.475 ( -0.000 -1.184 -2.860) 3.095 1.505 ( -0.000 1.857 1.490) 2.381 1.505 ( 0.000 1.835 3.250) 3.733 1.587 ( -0.000 1.422 -2.766) 3.110 1.998 ( 0.000 -4.297 1.289) 4.486 2.036 ( 0.000 -4.023 -1.134) 4.180 2.185 ( 0.000 -8.622 0.721) 8.652 2.223 ( 0.000 -11.886 -0.326) 11.890 2.563 ( -0.000 6.463 2.737) 7.019 2.619 ( -0.000 1.974 0.324) 2.000 2.848 ( 0.000 -7.112 3.253) 7.821 3.122 ( -0.000 5.311 -3.545) 6.385 3.723 ( 0.000 -2.342 10.271) 10.534 3.954 ( -0.000 2.754 -15.723) 15.962 4.505 ( 0.000 0.749 3.388) 3.470 4.597 ( -0.000 6.337 -3.059) 7.036 4.801 ( 0.000 4.855 7.892) 9.266 5.065 ( -0.000 15.823 -7.986) 17.724 5.998 ( 0.000 -10.719 4.126) 11.486 6.136 ( 0.000 -6.231 -4.009) 7.410 6.280 ( 0.000 -8.940 -4.001) 9.794 6.381 ( 0.000 -4.730 5.699) 7.407 6.709 ( 0.000 -2.036 4.731) 5.151 6.877 ( -0.000 3.660 -4.236) 5.598 8.637 ( 0.000 -1.370 1.658) 2.151 8.923 ( -0.000 15.623 -1.708) 15.716 9.401 ( -0.000 14.442 3.359) 14.828 9.464 ( -0.000 17.306 -3.714) 17.700 10.246 ( 0.000 -13.615 1.049) 13.656 10.299 ( 0.000 -17.790 0.782) 17.807 10.459 ( 0.000 -9.192 -2.089) 9.427 10.570 ( 0.000 -4.854 0.950) 4.946 13.056 ( -0.000 13.241 4.857) 14.104 13.082 ( -0.000 10.544 -4.625) 11.513 13.818 ( 0.000 -9.595 -1.488) 9.709 13.875 ( 0.000 -4.365 1.211) 4.529 18.714 ( 0.000 -0.743 8.364) 8.397 18.818 ( -0.000 -0.278 -9.344) 9.349 18.966 ( -0.000 5.378 0.360) 5.390 19.028 ( -0.000 7.882 0.606) 7.905 19.112 ( -0.000 12.773 -0.612) 12.788 19.136 ( -0.000 12.778 -1.020) 12.819 19.763 ( 0.000 -1.690 5.625) 5.874 19.824 ( -0.000 -1.173 -4.579) 4.727 19.996 ( 0.000 -11.697 -0.556) 11.711 20.023 ( 0.000 -10.649 0.697) 10.671 20.108 ( 0.000 -4.792 0.657) 4.837 20.113 ( 0.000 -5.730 -0.464) 5.749 27.188 ( -0.000 3.074 1.783) 3.554 27.189 ( -0.000 1.629 -1.202) 2.024 27.411 ( 0.000 -5.688 -1.498) 5.882 27.447 ( 0.000 -2.164 1.168) 2.459 36.893 ( -0.000 2.906 1.232) 3.156 37.089 ( -0.000 5.893 0.891) 5.960 37.141 ( -0.000 15.353 -0.390) 15.358 37.314 ( -0.000 15.363 -4.553) 16.024 38.353 ( 0.000 -13.087 3.641) 13.584 38.380 ( 0.000 -13.308 -0.927) 13.341 38.942 ( 0.000 2.907 12.680) 13.009 39.067 ( -0.000 3.550 -10.898) 11.462 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 0.000 -0.000 9.274) 9.274 1.100 ( 0.000 -0.000 9.274) 9.274 1.273 ( 0.000 0.000 0.059) 0.059 1.273 ( 0.000 -0.000 0.059) 0.059 1.409 ( -0.000 0.000 -1.949) 1.949 1.409 ( -0.000 0.000 -1.949) 1.949 1.424 ( 0.000 -0.000 7.993) 7.993 1.459 ( -0.000 0.000 -5.727) 5.727 1.459 ( -0.000 0.000 -5.727) 5.727 1.606 ( -0.000 0.000 -3.501) 3.501 2.059 ( 0.000 -0.000 3.400) 3.400 2.171 ( -0.000 0.000 -3.062) 3.062 2.447 ( 0.000 -0.000 1.689) 1.689 2.447 ( 0.000 -0.000 1.689) 1.689 2.486 ( 0.000 0.000 -0.274) 0.274 2.486 ( -0.000 0.000 -0.274) 0.274 2.876 ( 0.000 -0.000 5.030) 5.030 3.008 ( -0.000 0.000 -2.880) 2.880 3.608 ( 0.000 -0.000 13.539) 13.539 4.074 ( -0.000 0.000 -14.538) 14.538 4.481 ( 0.000 -0.000 4.704) 4.704 4.481 ( 0.000 -0.000 4.704) 4.704 4.743 ( -0.000 0.000 -10.015) 10.015 4.743 ( -0.000 0.000 -10.015) 10.015 6.263 ( 0.000 -0.000 3.293) 3.293 6.347 ( -0.000 0.000 -1.867) 1.867 6.513 ( 0.000 -0.000 5.486) 5.486 6.513 ( 0.000 -0.000 5.486) 5.486 6.658 ( 0.000 0.000 -3.021) 3.021 6.658 ( -0.000 0.000 -3.021) 3.021 8.857 ( 0.000 0.000 -0.024) 0.024 8.857 ( -0.000 -0.000 -0.024) 0.024 8.909 ( 0.000 0.000 -2.912) 2.912 8.909 ( -0.000 0.000 -2.912) 2.912 10.594 ( 0.000 -0.000 3.542) 3.542 10.594 ( 0.000 -0.000 3.542) 3.542 10.701 ( -0.000 0.000 -2.898) 2.898 10.701 ( -0.000 0.000 -2.898) 2.898 12.668 ( 0.000 -0.000 6.591) 6.591 12.890 ( -0.000 0.000 -6.908) 6.908 13.969 ( 0.000 -0.000 1.535) 1.535 14.016 ( -0.000 0.000 -1.356) 1.356 18.650 ( 0.000 -0.000 6.996) 6.996 18.841 ( 0.000 -0.000 0.475) 0.475 18.841 ( 0.000 -0.000 0.475) 0.475 18.859 ( -0.000 0.000 -0.666) 0.666 18.859 ( -0.000 0.000 -0.666) 0.666 18.967 ( -0.000 0.000 -11.135) 11.135 19.753 ( 0.000 -0.000 4.580) 4.580 19.884 ( -0.000 0.000 -2.760) 2.760 20.223 ( 0.000 -0.000 0.646) 0.646 20.223 ( 0.000 -0.000 0.646) 0.646 20.232 ( 0.000 -0.000 0.104) 0.104 20.232 ( -0.000 -0.000 0.104) 0.104 27.107 ( 0.000 -0.000 2.138) 2.138 27.167 ( -0.000 0.000 -1.413) 1.413 27.497 ( 0.000 -0.000 1.140) 1.140 27.543 ( -0.000 0.000 -1.531) 1.531 36.892 ( 0.000 0.000 -0.805) 0.805 36.892 ( -0.000 0.000 -0.805) 0.805 36.904 ( 0.000 0.000 -1.558) 1.558 36.904 ( -0.000 0.000 -1.558) 1.558 38.610 ( 0.000 -0.000 11.838) 11.838 38.610 ( 0.000 -0.000 11.838) 11.838 38.926 ( -0.000 0.000 -7.051) 7.051 38.926 ( -0.000 0.000 -7.051) 7.051 ======================= Grid point 172 (44/44) ======================= q-point: ( 0.57 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -2.316 -1.337 5.941) 6.515 1.186 ( -3.271 -1.889 -0.390) 3.797 1.244 ( 2.601 1.502 5.893) 6.614 1.314 ( 3.208 1.852 -4.216) 5.612 1.336 ( -2.744 -1.584 -0.278) 3.181 1.365 ( -0.660 -0.381 -4.211) 4.279 1.447 ( 1.082 0.625 3.002) 3.252 1.480 ( 2.906 1.678 -3.423) 4.793 1.508 ( 1.569 0.906 4.697) 5.034 1.551 ( -0.830 -0.479 -4.330) 4.435 2.076 ( -1.910 -1.103 2.788) 3.555 2.095 ( -3.454 -1.994 -2.240) 4.574 2.353 ( -7.246 -4.184 0.043) 8.367 2.418 ( -7.279 -4.203 0.828) 8.446 2.481 ( 3.393 1.959 -1.335) 4.139 2.549 ( 3.944 2.277 0.875) 4.637 2.970 ( -1.453 -0.839 -3.659) 4.025 2.976 ( 4.472 2.582 4.185) 6.647 3.763 ( 0.490 0.283 14.418) 14.429 3.905 ( -1.605 -0.927 -14.198) 14.318 4.480 ( -0.777 -0.449 5.478) 5.551 4.567 ( -0.560 -0.323 -7.596) 7.623 4.702 ( 8.769 5.063 7.959) 12.880 4.789 ( 8.232 4.752 -9.635) 13.534 6.221 ( -5.914 -3.414 3.729) 7.780 6.232 ( -7.921 -4.573 -3.215) 9.695 6.405 ( -8.123 -4.690 4.865) 10.566 6.505 ( -3.507 -2.025 -4.035) 5.717 6.722 ( 5.868 3.388 4.054) 7.896 6.745 ( 4.093 2.363 -2.927) 5.559 8.714 ( -4.882 -2.819 -1.378) 5.803 8.760 ( 0.545 0.315 -0.256) 0.679 9.115 ( 13.444 7.762 3.173) 15.845 9.148 ( 14.062 8.119 -3.677) 16.649 10.515 ( -10.369 -5.987 0.210) 11.975 10.560 ( -8.407 -4.854 1.262) 9.789 10.576 ( -5.313 -3.068 0.495) 6.155 10.654 ( -2.146 -1.239 -1.706) 3.009 12.831 ( 7.783 4.494 6.209) 10.924 12.903 ( 7.733 4.465 -6.373) 10.971 13.940 ( -4.370 -2.523 1.495) 5.263 13.966 ( -3.005 -1.735 -1.379) 3.734 18.729 ( -0.544 -0.314 8.682) 8.705 18.827 ( -0.710 -0.410 -8.866) 8.904 18.879 ( 3.246 1.874 0.141) 3.751 18.908 ( 4.616 2.665 -0.727) 5.379 18.917 ( 6.329 3.654 0.005) 7.308 18.937 ( 6.684 3.859 -0.763) 7.756 19.792 ( -0.914 -0.527 4.832) 4.946 19.840 ( -0.729 -0.421 -4.128) 4.213 20.162 ( -5.836 -3.369 0.677) 6.773 20.181 ( -4.886 -2.821 -0.044) 5.641 20.195 ( -3.025 -1.747 -0.390) 3.515 20.200 ( -3.088 -1.783 0.284) 3.576 27.142 ( 1.180 0.681 1.852) 2.299 27.163 ( 1.327 0.766 -1.666) 2.263 27.481 ( -2.812 -1.623 1.353) 3.517 27.504 ( -1.834 -1.059 -1.445) 2.563 36.867 ( 0.690 0.398 -1.038) 1.308 36.928 ( 6.393 3.691 -0.638) 7.409 36.983 ( 5.392 3.113 -0.879) 6.288 37.030 ( 9.827 5.674 0.844) 11.379 38.557 ( -9.377 -5.414 7.896) 13.402 38.646 ( -9.972 -5.757 -7.383) 13.678 38.856 ( 4.566 2.636 12.265) 13.350 38.980 ( 5.488 3.168 -10.012) 11.848 =================== 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 3/22638 10.0 64.723 64.723 66.574 0.000 -0.000 -0.000 3/22638 20.0 21.122 21.122 18.800 0.000 -0.000 -0.000 3/22638 30.0 11.974 11.974 10.007 0.000 -0.000 -0.000 3/22638 40.0 8.404 8.404 6.751 0.000 -0.000 -0.000 3/22638 50.0 6.507 6.507 5.107 0.000 -0.000 -0.000 3/22638 60.0 5.323 5.323 4.118 0.000 -0.000 -0.000 3/22638 70.0 4.516 4.516 3.457 0.000 -0.000 -0.000 3/22638 80.0 3.934 3.934 2.983 0.000 -0.000 -0.000 3/22638 90.0 3.496 3.496 2.626 0.000 -0.000 -0.000 3/22638 100.0 3.156 3.156 2.348 0.000 -0.000 -0.000 3/22638 110.0 2.883 2.883 2.125 0.000 -0.000 -0.000 3/22638 120.0 2.659 2.659 1.942 0.000 -0.000 -0.000 3/22638 130.0 2.472 2.472 1.789 0.000 -0.000 -0.000 3/22638 140.0 2.311 2.311 1.659 0.000 -0.000 -0.000 3/22638 150.0 2.172 2.172 1.547 0.000 -0.000 -0.000 3/22638 160.0 2.051 2.051 1.450 0.000 -0.000 -0.000 3/22638 170.0 1.943 1.943 1.365 0.000 -0.000 -0.000 3/22638 180.0 1.846 1.846 1.290 0.000 -0.000 -0.000 3/22638 190.0 1.760 1.760 1.222 0.000 -0.000 -0.000 3/22638 200.0 1.681 1.681 1.162 0.000 -0.000 -0.000 3/22638 210.0 1.610 1.610 1.108 0.000 -0.000 -0.000 3/22638 220.0 1.544 1.544 1.059 0.000 -0.000 -0.000 3/22638 230.0 1.484 1.484 1.014 0.000 -0.000 -0.000 3/22638 240.0 1.429 1.429 0.973 0.000 -0.000 -0.000 3/22638 250.0 1.378 1.378 0.935 0.000 -0.000 -0.000 3/22638 260.0 1.330 1.330 0.900 0.000 -0.000 -0.000 3/22638 270.0 1.286 1.286 0.868 0.000 -0.000 -0.000 3/22638 280.0 1.244 1.244 0.839 0.000 -0.000 -0.000 3/22638 290.0 1.206 1.206 0.811 0.000 -0.000 -0.000 3/22638 300.0 1.169 1.169 0.785 0.000 -0.000 -0.000 3/22638 310.0 1.135 1.135 0.761 0.000 -0.000 -0.000 3/22638 320.0 1.103 1.103 0.739 0.000 -0.000 -0.000 3/22638 330.0 1.073 1.073 0.718 0.000 -0.000 -0.000 3/22638 340.0 1.044 1.044 0.698 0.000 -0.000 -0.000 3/22638 350.0 1.017 1.017 0.679 0.000 -0.000 -0.000 3/22638 360.0 0.991 0.991 0.662 0.000 -0.000 -0.000 3/22638 370.0 0.967 0.967 0.645 0.000 -0.000 -0.000 3/22638 380.0 0.943 0.943 0.629 0.000 -0.000 -0.000 3/22638 390.0 0.921 0.921 0.614 0.000 -0.000 -0.000 3/22638 400.0 0.900 0.900 0.600 0.000 -0.000 -0.000 3/22638 410.0 0.880 0.880 0.587 0.000 -0.000 -0.000 3/22638 420.0 0.861 0.861 0.574 0.000 -0.000 -0.000 3/22638 430.0 0.842 0.842 0.562 0.000 -0.000 -0.000 3/22638 440.0 0.825 0.825 0.550 0.000 -0.000 -0.000 3/22638 450.0 0.808 0.808 0.539 0.000 -0.000 -0.000 3/22638 460.0 0.791 0.791 0.528 0.000 -0.000 -0.000 3/22638 470.0 0.776 0.776 0.518 0.000 -0.000 -0.000 3/22638 480.0 0.761 0.761 0.508 0.000 -0.000 -0.000 3/22638 490.0 0.747 0.747 0.499 0.000 -0.000 -0.000 3/22638 500.0 0.733 0.733 0.490 0.000 -0.000 -0.000 3/22638 510.0 0.719 0.719 0.481 0.000 -0.000 -0.000 3/22638 520.0 0.707 0.707 0.472 0.000 -0.000 -0.000 3/22638 530.0 0.694 0.694 0.464 0.000 -0.000 -0.000 3/22638 540.0 0.682 0.682 0.457 0.000 -0.000 -0.000 3/22638 550.0 0.671 0.671 0.449 0.000 -0.000 -0.000 3/22638 560.0 0.659 0.659 0.442 0.000 -0.000 -0.000 3/22638 570.0 0.649 0.649 0.435 0.000 -0.000 -0.000 3/22638 580.0 0.638 0.638 0.428 0.000 -0.000 -0.000 3/22638 590.0 0.628 0.628 0.422 0.000 -0.000 -0.000 3/22638 600.0 0.618 0.618 0.415 0.000 -0.000 -0.000 3/22638 610.0 0.609 0.609 0.409 0.000 -0.000 -0.000 3/22638 620.0 0.600 0.600 0.403 0.000 -0.000 -0.000 3/22638 630.0 0.591 0.591 0.397 0.000 -0.000 -0.000 3/22638 640.0 0.582 0.582 0.392 0.000 -0.000 -0.000 3/22638 650.0 0.574 0.574 0.386 0.000 -0.000 -0.000 3/22638 660.0 0.565 0.565 0.381 0.000 -0.000 -0.000 3/22638 670.0 0.557 0.557 0.376 0.000 -0.000 -0.000 3/22638 680.0 0.550 0.550 0.371 0.000 -0.000 -0.000 3/22638 690.0 0.542 0.542 0.366 0.000 -0.000 -0.000 3/22638 700.0 0.535 0.535 0.361 0.000 -0.000 -0.000 3/22638 710.0 0.528 0.528 0.357 0.000 -0.000 -0.000 3/22638 720.0 0.521 0.521 0.352 0.000 -0.000 0.000 3/22638 730.0 0.514 0.514 0.348 0.000 -0.000 0.000 3/22638 740.0 0.508 0.508 0.344 0.000 -0.000 0.000 3/22638 750.0 0.501 0.501 0.340 0.000 -0.000 0.000 3/22638 760.0 0.495 0.495 0.336 0.000 -0.000 0.000 3/22638 770.0 0.489 0.489 0.332 0.000 -0.000 0.000 3/22638 780.0 0.483 0.483 0.328 0.000 -0.000 0.000 3/22638 790.0 0.477 0.477 0.324 0.000 -0.000 0.000 3/22638 800.0 0.471 0.471 0.321 0.000 -0.000 0.000 3/22638 810.0 0.466 0.466 0.317 0.000 -0.000 0.000 3/22638 820.0 0.460 0.460 0.313 0.000 -0.000 0.000 3/22638 830.0 0.455 0.455 0.310 0.000 -0.000 0.000 3/22638 840.0 0.450 0.450 0.307 0.000 -0.000 0.000 3/22638 850.0 0.445 0.445 0.303 0.000 -0.000 0.000 3/22638 860.0 0.440 0.440 0.300 0.000 -0.000 0.000 3/22638 870.0 0.435 0.435 0.297 0.000 -0.000 0.000 3/22638 880.0 0.431 0.431 0.294 0.000 -0.000 0.000 3/22638 890.0 0.426 0.426 0.291 0.000 -0.000 0.000 3/22638 900.0 0.421 0.421 0.288 0.000 -0.000 0.000 3/22638 910.0 0.417 0.417 0.285 0.000 -0.000 0.000 3/22638 920.0 0.413 0.413 0.282 0.000 -0.000 0.000 3/22638 930.0 0.408 0.408 0.280 0.000 -0.000 0.000 3/22638 940.0 0.404 0.404 0.277 0.000 -0.000 0.000 3/22638 950.0 0.400 0.400 0.274 0.000 -0.000 0.000 3/22638 960.0 0.396 0.396 0.272 0.000 -0.000 0.000 3/22638 970.0 0.392 0.392 0.269 0.000 -0.000 0.000 3/22638 980.0 0.388 0.388 0.267 0.000 -0.000 0.000 3/22638 990.0 0.385 0.385 0.264 0.000 -0.000 0.000 3/22638 1000.0 0.381 0.381 0.262 0.000 -0.000 0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:24:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|