----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:21:34]------------------------- 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 4.835074244221777 2.791531416453263 3.949210739999996 b -4.835074244221767 2.791531416453263 3.949210739999996 c 0.000000000000005 -5.583062832906535 3.949210739999996 Atomic positions (fractional): *1 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 2 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 *3 Sr 0.88088389057987 0.25000000000000 0.61911610942013 87.620 4 Sr 0.61911610942013 0.88088389057987 0.25000000000000 87.620 5 Sr 0.25000000000000 0.61911610942013 0.88088389057987 87.620 6 Sr 0.11911610942013 0.75000000000000 0.38088389057987 87.620 7 Sr 0.38088389057987 0.11911610942013 0.75000000000000 87.620 8 Sr 0.75000000000000 0.38088389057987 0.11911610942013 87.620 *9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 10 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 *11 O 0.94117898377222 0.07297160747506 0.28456454187249 15.999 12 O 0.28456454187249 0.94117898377222 0.07297160747506 15.999 13 O 0.07297160747506 0.28456454187249 0.94117898377222 15.999 14 O 0.21543545812751 0.42702839252495 0.55882101622778 15.999 15 O 0.55882101622778 0.21543545812752 0.42702839252494 15.999 16 O 0.42702839252494 0.55882101622778 0.21543545812751 15.999 17 O 0.05882101622778 0.92702839252495 0.71543545812751 15.999 18 O 0.71543545812751 0.05882101622778 0.92702839252494 15.999 19 O 0.92702839252494 0.71543545812752 0.05882101622778 15.999 20 O 0.78456454187249 0.57297160747506 0.44117898377222 15.999 21 O 0.44117898377222 0.78456454187249 0.57297160747506 15.999 22 O 0.57297160747506 0.44117898377222 0.78456454187249 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.670148488443544 0.000000000000000 0.000000000000000 b -4.835074244221772 8.374594249359799 0.000000000000000 c 0.000000000000000 0.000000000000000 11.847632219999999 Atomic positions (fractional): *1 Sr 0.66666666666667 0.33333333333333 0.58333333333333 87.620 > 1 2 Sr 0.66666666666667 0.33333333333333 0.08333333333333 87.620 > 2 *3 Sr 0.96421722391320 0.29755055724654 0.91666666666667 87.620 > 3 4 Sr 0.70244944275346 0.66666666666667 0.91666666666667 87.620 > 4 5 Sr 0.33333333333333 0.03578277608680 0.91666666666667 87.620 > 5 6 Sr 0.36911610942013 0.36911610942013 0.75000000000000 87.620 > 6 7 Sr 0.63088389057987 0.00000000000000 0.75000000000000 87.620 > 7 8 Sr 0.00000000000000 0.63088389057987 0.75000000000000 87.620 > 8 9 Sr 0.33333333333333 0.66666666666667 0.91666666666667 87.620 > 1 10 Sr 0.33333333333333 0.66666666666667 0.41666666666667 87.620 > 2 11 Sr 0.63088389057987 0.63088389057987 0.25000000000000 87.620 > 3 12 Sr 0.36911610942013 0.00000000000000 0.25000000000000 87.620 > 4 13 Sr 0.00000000000000 0.36911610942013 0.25000000000000 87.620 > 5 14 Sr 0.03578277608680 0.70244944275346 0.08333333333333 87.620 > 6 15 Sr 0.29755055724654 0.33333333333333 0.08333333333333 87.620 > 7 16 Sr 0.66666666666667 0.96421722391320 0.08333333333333 87.620 > 8 17 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 1 18 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 2 19 Sr 0.29755055724654 0.96421722391320 0.58333333333333 87.620 > 3 20 Sr 0.03578277608680 0.33333333333333 0.58333333333333 87.620 > 4 21 Sr 0.66666666666667 0.70244944275346 0.58333333333333 87.620 > 5 22 Sr 0.70244944275346 0.03578277608680 0.41666666666667 87.620 > 6 23 Sr 0.96421722391320 0.66666666666667 0.41666666666667 87.620 > 7 24 Sr 0.33333333333333 0.29755055724654 0.41666666666667 87.620 > 8 *25 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 9 26 Pd 0.66666666666667 0.33333333333333 0.83333333333333 106.420 > 10 27 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 9 28 Pd 0.33333333333333 0.66666666666667 0.16666666666667 106.420 > 10 29 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 9 30 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 10 *31 O 0.17494060606563 0.48167383583410 0.76623837770659 15.999 > 11 32 O 0.51832616416590 0.69326677023153 0.76623837770659 15.999 > 12 33 O 0.30673322976847 0.82505939393437 0.76623837770659 15.999 > 13 34 O 0.48167383583410 0.17494060606563 0.73376162229341 15.999 > 14 35 O 0.82505939393437 0.30673322976847 0.73376162229341 15.999 > 15 36 O 0.69326677023153 0.51832616416590 0.73376162229341 15.999 > 16 37 O 0.15839272726770 0.18499283083256 0.90042828896008 15.999 > 17 38 O 0.81500716916743 0.97339989643514 0.90042828896008 15.999 > 18 39 O 0.02660010356486 0.84160727273230 0.90042828896008 15.999 > 19 40 O 0.85165949749923 0.49172606060103 0.93290504437326 15.999 > 20 41 O 0.50827393939897 0.35993343689820 0.93290504437326 15.999 > 21 42 O 0.64006656310180 0.14834050250077 0.93290504437326 15.999 > 22 43 O 0.84160727273230 0.81500716916743 0.09957171103992 15.999 > 11 44 O 0.18499283083256 0.02660010356486 0.09957171103992 15.999 > 12 45 O 0.97339989643514 0.15839272726770 0.09957171103992 15.999 > 13 46 O 0.14834050250077 0.50827393939897 0.06709495562675 15.999 > 14 47 O 0.49172606060103 0.64006656310180 0.06709495562675 15.999 > 15 48 O 0.35993343689820 0.85165949749923 0.06709495562675 15.999 > 16 49 O 0.82505939393437 0.51832616416590 0.23376162229341 15.999 > 17 50 O 0.48167383583410 0.30673322976847 0.23376162229341 15.999 > 18 51 O 0.69326677023153 0.17494060606563 0.23376162229341 15.999 > 19 52 O 0.51832616416590 0.82505939393437 0.26623837770659 15.999 > 20 53 O 0.17494060606563 0.69326677023153 0.26623837770659 15.999 > 21 54 O 0.30673322976847 0.48167383583410 0.26623837770659 15.999 > 22 55 O 0.50827393939897 0.14834050250077 0.43290504437325 15.999 > 11 56 O 0.85165949749923 0.35993343689820 0.43290504437325 15.999 > 12 57 O 0.64006656310180 0.49172606060103 0.43290504437325 15.999 > 13 58 O 0.81500716916743 0.84160727273230 0.40042828896008 15.999 > 14 59 O 0.15839272726770 0.97339989643514 0.40042828896008 15.999 > 15 60 O 0.02660010356486 0.18499283083256 0.40042828896008 15.999 > 16 61 O 0.49172606060103 0.85165949749923 0.56709495562674 15.999 > 17 62 O 0.14834050250077 0.64006656310180 0.56709495562674 15.999 > 18 63 O 0.35993343689820 0.50827393939897 0.56709495562674 15.999 > 19 64 O 0.18499283083256 0.15839272726770 0.59957171103992 15.999 > 20 65 O 0.84160727273230 0.02660010356486 0.59957171103992 15.999 > 21 66 O 0.97339989643514 0.81500716916743 0.59957171103992 15.999 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.670148488443544 0.000000000000000 0.000000000000000 b -4.835074244221772 8.374594249359799 0.000000000000000 c 0.000000000000000 0.000000000000000 11.847632219999999 Atomic positions (fractional): *1 Sr 0.66666666666667 0.33333333333333 0.58333333333333 87.620 > 1 2 Sr 0.66666666666667 0.33333333333333 0.08333333333333 87.620 > 2 *3 Sr 0.96421722391320 0.29755055724654 0.91666666666667 87.620 > 3 4 Sr 0.70244944275346 0.66666666666667 0.91666666666667 87.620 > 4 5 Sr 0.33333333333333 0.03578277608680 0.91666666666667 87.620 > 5 6 Sr 0.36911610942013 0.36911610942013 0.75000000000000 87.620 > 6 7 Sr 0.63088389057987 0.00000000000000 0.75000000000000 87.620 > 7 8 Sr 0.00000000000000 0.63088389057987 0.75000000000000 87.620 > 8 9 Sr 0.33333333333333 0.66666666666667 0.91666666666667 87.620 > 1 10 Sr 0.33333333333333 0.66666666666667 0.41666666666667 87.620 > 2 11 Sr 0.63088389057987 0.63088389057987 0.25000000000000 87.620 > 3 12 Sr 0.36911610942013 0.00000000000000 0.25000000000000 87.620 > 4 13 Sr 0.00000000000000 0.36911610942013 0.25000000000000 87.620 > 5 14 Sr 0.03578277608680 0.70244944275346 0.08333333333333 87.620 > 6 15 Sr 0.29755055724654 0.33333333333333 0.08333333333333 87.620 > 7 16 Sr 0.66666666666667 0.96421722391320 0.08333333333333 87.620 > 8 17 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 1 18 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 2 19 Sr 0.29755055724654 0.96421722391320 0.58333333333333 87.620 > 3 20 Sr 0.03578277608680 0.33333333333333 0.58333333333333 87.620 > 4 21 Sr 0.66666666666667 0.70244944275346 0.58333333333333 87.620 > 5 22 Sr 0.70244944275346 0.03578277608680 0.41666666666667 87.620 > 6 23 Sr 0.96421722391320 0.66666666666667 0.41666666666667 87.620 > 7 24 Sr 0.33333333333333 0.29755055724654 0.41666666666667 87.620 > 8 *25 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 9 26 Pd 0.66666666666667 0.33333333333333 0.83333333333333 106.420 > 10 27 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 9 28 Pd 0.33333333333333 0.66666666666667 0.16666666666667 106.420 > 10 29 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 9 30 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 10 *31 O 0.17494060606563 0.48167383583410 0.76623837770659 15.999 > 11 32 O 0.51832616416590 0.69326677023153 0.76623837770659 15.999 > 12 33 O 0.30673322976847 0.82505939393437 0.76623837770659 15.999 > 13 34 O 0.48167383583410 0.17494060606563 0.73376162229341 15.999 > 14 35 O 0.82505939393437 0.30673322976847 0.73376162229341 15.999 > 15 36 O 0.69326677023153 0.51832616416590 0.73376162229341 15.999 > 16 37 O 0.15839272726770 0.18499283083256 0.90042828896008 15.999 > 17 38 O 0.81500716916743 0.97339989643514 0.90042828896008 15.999 > 18 39 O 0.02660010356486 0.84160727273230 0.90042828896008 15.999 > 19 40 O 0.85165949749923 0.49172606060103 0.93290504437326 15.999 > 20 41 O 0.50827393939897 0.35993343689820 0.93290504437326 15.999 > 21 42 O 0.64006656310180 0.14834050250077 0.93290504437326 15.999 > 22 43 O 0.84160727273230 0.81500716916743 0.09957171103992 15.999 > 11 44 O 0.18499283083256 0.02660010356486 0.09957171103992 15.999 > 12 45 O 0.97339989643514 0.15839272726770 0.09957171103992 15.999 > 13 46 O 0.14834050250077 0.50827393939897 0.06709495562675 15.999 > 14 47 O 0.49172606060103 0.64006656310180 0.06709495562675 15.999 > 15 48 O 0.35993343689820 0.85165949749923 0.06709495562675 15.999 > 16 49 O 0.82505939393437 0.51832616416590 0.23376162229341 15.999 > 17 50 O 0.48167383583410 0.30673322976847 0.23376162229341 15.999 > 18 51 O 0.69326677023153 0.17494060606563 0.23376162229341 15.999 > 19 52 O 0.51832616416590 0.82505939393437 0.26623837770659 15.999 > 20 53 O 0.17494060606563 0.69326677023153 0.26623837770659 15.999 > 21 54 O 0.30673322976847 0.48167383583410 0.26623837770659 15.999 > 22 55 O 0.50827393939897 0.14834050250077 0.43290504437325 15.999 > 11 56 O 0.85165949749923 0.35993343689820 0.43290504437325 15.999 > 12 57 O 0.64006656310180 0.49172606060103 0.43290504437325 15.999 > 13 58 O 0.81500716916743 0.84160727273230 0.40042828896008 15.999 > 14 59 O 0.15839272726770 0.97339989643514 0.40042828896008 15.999 > 15 60 O 0.02660010356486 0.18499283083256 0.40042828896008 15.999 > 16 61 O 0.49172606060103 0.85165949749923 0.56709495562674 15.999 > 17 62 O 0.14834050250077 0.64006656310180 0.56709495562674 15.999 > 18 63 O 0.35993343689820 0.50827393939897 0.56709495562674 15.999 > 19 64 O 0.18499283083256 0.15839272726770 0.59957171103992 15.999 > 20 65 O 0.84160727273230 0.02660010356486 0.59957171103992 15.999 > 21 66 O 0.97339989643514 0.81500716916743 0.59957171103992 15.999 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9325736 0.0000000 0.0000000 0.0000000 4.9325736 0.0000000 0.0000000 0.0000000 5.1585496 -------------------------- Born effective charges -------------------------- 1 Sr 1.6223627 -0.0000000 -0.0000000 0.0000000 1.6223627 0.0000000 0.0000000 -0.0000000 4.0593038 2 Sr 1.6223627 -0.0000000 -0.0000000 0.0000000 1.6223627 0.0000000 0.0000000 -0.0000000 4.0593038 3 Sr 2.8935304 -0.2123274 0.5145600 -0.2123274 2.6483558 -0.2970814 0.3958431 -0.2285401 2.3867097 4 Sr 2.5257685 -0.0000000 -0.0000000 0.0000000 3.0161176 0.5941627 0.0000000 0.4570803 2.3867097 5 Sr 2.8935304 0.2123274 -0.5145600 0.2123274 2.6483558 -0.2970814 -0.3958431 -0.2285401 2.3867097 6 Sr 2.8935304 -0.2123274 0.5145600 -0.2123274 2.6483558 -0.2970814 0.3958431 -0.2285401 2.3867097 7 Sr 2.5257685 -0.0000000 -0.0000000 0.0000000 3.0161176 0.5941627 0.0000000 0.4570803 2.3867097 8 Sr 2.8935304 0.2123274 -0.5145600 0.2123274 2.6483558 -0.2970814 -0.3958431 -0.2285401 2.3867097 9 Pd 1.8074240 -0.0847055 -0.0000000 0.0847055 1.8074240 0.0000000 0.0000000 -0.0000000 2.1469709 10 Pd 1.8074240 0.0847055 -0.0000000 -0.0847055 1.8074240 0.0000000 0.0000000 -0.0000000 2.1469709 11 O -1.6486627 -0.4000204 0.3185416 -0.2932408 -2.2655427 0.6511112 0.2762040 0.5800172 -2.2277339 12 O -2.4115136 -0.1471914 -0.7231497 -0.0404117 -1.5026918 -0.0496905 -0.6404116 -0.0508089 -2.2277339 13 O -1.8111318 0.3870423 0.4046081 0.4938220 -2.1030736 -0.6014208 0.3642076 -0.5292083 -2.2277339 14 O -1.8111318 -0.3870423 -0.4046081 -0.4938220 -2.1030736 -0.6014208 -0.3642076 -0.5292083 -2.2277339 15 O -2.4115136 0.1471914 0.7231497 0.0404117 -1.5026918 -0.0496905 0.6404116 -0.0508089 -2.2277339 16 O -1.6486627 0.4000204 -0.3185416 0.2932408 -2.2655427 0.6511112 -0.2762040 0.5800172 -2.2277339 17 O -1.6486627 -0.4000204 0.3185416 -0.2932408 -2.2655427 0.6511112 0.2762040 0.5800172 -2.2277339 18 O -2.4115136 -0.1471914 -0.7231497 -0.0404117 -1.5026918 -0.0496905 -0.6404116 -0.0508089 -2.2277339 19 O -1.8111318 0.3870423 0.4046081 0.4938220 -2.1030736 -0.6014208 0.3642076 -0.5292083 -2.2277339 20 O -1.8111318 -0.3870423 -0.4046081 -0.4938220 -2.1030736 -0.6014208 -0.3642076 -0.5292083 -2.2277339 21 O -2.4115136 0.1471914 0.7231497 0.0404117 -1.5026918 -0.0496905 0.6404116 -0.0508089 -2.2277339 22 O -1.6486627 0.4000204 -0.3185416 0.2932408 -2.2655427 0.6511112 -0.2762040 0.5800172 -2.2277339 ---------------------------------------------------------------------------- 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: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 301 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: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.313 Solver_block: 200 / 240 - Time: 0.318 Solver_block: 240 / 240 - Time: 0.143 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.786 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 198/198 Permutation basis: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 301 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: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:21:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:21:41]------------------------- 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 4.835074244221777 2.791531416453263 3.949210739999996 b -4.835074244221767 2.791531416453263 3.949210739999996 c 0.000000000000005 -5.583062832906535 3.949210739999996 Atomic positions (fractional): 1 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 2 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 3 Sr 0.88088389057987 0.25000000000000 0.61911610942013 87.620 4 Sr 0.61911610942013 0.88088389057987 0.25000000000000 87.620 5 Sr 0.25000000000000 0.61911610942013 0.88088389057987 87.620 6 Sr 0.11911610942013 0.75000000000000 0.38088389057987 87.620 7 Sr 0.38088389057987 0.11911610942013 0.75000000000000 87.620 8 Sr 0.75000000000000 0.38088389057987 0.11911610942013 87.620 9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 10 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 11 O 0.94117898377222 0.07297160747506 0.28456454187249 15.999 12 O 0.28456454187249 0.94117898377222 0.07297160747506 15.999 13 O 0.07297160747506 0.28456454187249 0.94117898377222 15.999 14 O 0.21543545812751 0.42702839252495 0.55882101622778 15.999 15 O 0.55882101622778 0.21543545812752 0.42702839252494 15.999 16 O 0.42702839252494 0.55882101622778 0.21543545812751 15.999 17 O 0.05882101622778 0.92702839252495 0.71543545812751 15.999 18 O 0.71543545812751 0.05882101622778 0.92702839252494 15.999 19 O 0.92702839252494 0.71543545812752 0.05882101622778 15.999 20 O 0.78456454187249 0.57297160747506 0.44117898377222 15.999 21 O 0.44117898377222 0.78456454187249 0.57297160747506 15.999 22 O 0.57297160747506 0.44117898377222 0.78456454187249 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.670148488443544 0.000000000000000 0.000000000000000 b -4.835074244221772 8.374594249359799 0.000000000000000 c 0.000000000000000 0.000000000000000 11.847632219999999 Atomic positions (fractional): 1 Sr 0.66666666666667 0.33333333333333 0.58333333333333 87.620 > 1 2 Sr 0.66666666666667 0.33333333333333 0.08333333333333 87.620 > 2 3 Sr 0.96421722391320 0.29755055724654 0.91666666666667 87.620 > 3 4 Sr 0.70244944275346 0.66666666666667 0.91666666666667 87.620 > 4 5 Sr 0.33333333333333 0.03578277608680 0.91666666666667 87.620 > 5 6 Sr 0.36911610942013 0.36911610942013 0.75000000000000 87.620 > 6 7 Sr 0.63088389057987 0.00000000000000 0.75000000000000 87.620 > 7 8 Sr 0.00000000000000 0.63088389057987 0.75000000000000 87.620 > 8 9 Sr 0.33333333333333 0.66666666666667 0.91666666666667 87.620 > 1 10 Sr 0.33333333333333 0.66666666666667 0.41666666666667 87.620 > 2 11 Sr 0.63088389057987 0.63088389057987 0.25000000000000 87.620 > 3 12 Sr 0.36911610942013 0.00000000000000 0.25000000000000 87.620 > 4 13 Sr 0.00000000000000 0.36911610942013 0.25000000000000 87.620 > 5 14 Sr 0.03578277608680 0.70244944275346 0.08333333333333 87.620 > 6 15 Sr 0.29755055724654 0.33333333333333 0.08333333333333 87.620 > 7 16 Sr 0.66666666666667 0.96421722391320 0.08333333333333 87.620 > 8 17 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 1 18 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 2 19 Sr 0.29755055724654 0.96421722391320 0.58333333333333 87.620 > 3 20 Sr 0.03578277608680 0.33333333333333 0.58333333333333 87.620 > 4 21 Sr 0.66666666666667 0.70244944275346 0.58333333333333 87.620 > 5 22 Sr 0.70244944275346 0.03578277608680 0.41666666666667 87.620 > 6 23 Sr 0.96421722391320 0.66666666666667 0.41666666666667 87.620 > 7 24 Sr 0.33333333333333 0.29755055724654 0.41666666666667 87.620 > 8 25 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 25 26 Pd 0.66666666666667 0.33333333333333 0.83333333333333 106.420 > 26 27 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 25 28 Pd 0.33333333333333 0.66666666666667 0.16666666666667 106.420 > 26 29 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 25 30 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 26 31 O 0.17494060606563 0.48167383583410 0.76623837770659 15.999 > 31 32 O 0.51832616416590 0.69326677023153 0.76623837770659 15.999 > 32 33 O 0.30673322976847 0.82505939393437 0.76623837770659 15.999 > 33 34 O 0.48167383583410 0.17494060606563 0.73376162229341 15.999 > 34 35 O 0.82505939393437 0.30673322976847 0.73376162229341 15.999 > 35 36 O 0.69326677023153 0.51832616416590 0.73376162229341 15.999 > 36 37 O 0.15839272726770 0.18499283083256 0.90042828896008 15.999 > 37 38 O 0.81500716916743 0.97339989643514 0.90042828896008 15.999 > 38 39 O 0.02660010356486 0.84160727273230 0.90042828896008 15.999 > 39 40 O 0.85165949749923 0.49172606060103 0.93290504437326 15.999 > 40 41 O 0.50827393939897 0.35993343689820 0.93290504437326 15.999 > 41 42 O 0.64006656310180 0.14834050250077 0.93290504437326 15.999 > 42 43 O 0.84160727273230 0.81500716916743 0.09957171103992 15.999 > 31 44 O 0.18499283083256 0.02660010356486 0.09957171103992 15.999 > 32 45 O 0.97339989643514 0.15839272726770 0.09957171103992 15.999 > 33 46 O 0.14834050250077 0.50827393939897 0.06709495562675 15.999 > 34 47 O 0.49172606060103 0.64006656310180 0.06709495562675 15.999 > 35 48 O 0.35993343689820 0.85165949749923 0.06709495562675 15.999 > 36 49 O 0.82505939393437 0.51832616416590 0.23376162229341 15.999 > 37 50 O 0.48167383583410 0.30673322976847 0.23376162229341 15.999 > 38 51 O 0.69326677023153 0.17494060606563 0.23376162229341 15.999 > 39 52 O 0.51832616416590 0.82505939393437 0.26623837770659 15.999 > 40 53 O 0.17494060606563 0.69326677023153 0.26623837770659 15.999 > 41 54 O 0.30673322976847 0.48167383583410 0.26623837770659 15.999 > 42 55 O 0.50827393939897 0.14834050250077 0.43290504437325 15.999 > 31 56 O 0.85165949749923 0.35993343689820 0.43290504437325 15.999 > 32 57 O 0.64006656310180 0.49172606060103 0.43290504437325 15.999 > 33 58 O 0.81500716916743 0.84160727273230 0.40042828896008 15.999 > 34 59 O 0.15839272726770 0.97339989643514 0.40042828896008 15.999 > 35 60 O 0.02660010356486 0.18499283083256 0.40042828896008 15.999 > 36 61 O 0.49172606060103 0.85165949749923 0.56709495562674 15.999 > 37 62 O 0.14834050250077 0.64006656310180 0.56709495562674 15.999 > 38 63 O 0.35993343689820 0.50827393939897 0.56709495562674 15.999 > 39 64 O 0.18499283083256 0.15839272726770 0.59957171103992 15.999 > 40 65 O 0.84160727273230 0.02660010356486 0.59957171103992 15.999 > 41 66 O 0.97339989643514 0.81500716916743 0.59957171103992 15.999 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9325736 0.0000000 0.0000000 0.0000000 4.9325736 0.0000000 0.0000000 0.0000000 5.1585496 -------------------------- Born effective charges -------------------------- 1 Sr 1.6223627 -0.0000000 -0.0000000 0.0000000 1.6223627 0.0000000 0.0000000 -0.0000000 4.0593038 2 Sr 1.6223627 -0.0000000 -0.0000000 0.0000000 1.6223627 0.0000000 0.0000000 -0.0000000 4.0593038 3 Sr 2.8935304 -0.2123274 0.5145600 -0.2123274 2.6483558 -0.2970814 0.3958431 -0.2285401 2.3867097 4 Sr 2.5257685 -0.0000000 -0.0000000 0.0000000 3.0161176 0.5941627 0.0000000 0.4570803 2.3867097 5 Sr 2.8935304 0.2123274 -0.5145600 0.2123274 2.6483558 -0.2970814 -0.3958431 -0.2285401 2.3867097 6 Sr 2.8935304 -0.2123274 0.5145600 -0.2123274 2.6483558 -0.2970814 0.3958431 -0.2285401 2.3867097 7 Sr 2.5257685 -0.0000000 -0.0000000 0.0000000 3.0161176 0.5941627 0.0000000 0.4570803 2.3867097 8 Sr 2.8935304 0.2123274 -0.5145600 0.2123274 2.6483558 -0.2970814 -0.3958431 -0.2285401 2.3867097 9 Pd 1.8074240 -0.0847055 -0.0000000 0.0847055 1.8074240 0.0000000 0.0000000 -0.0000000 2.1469709 10 Pd 1.8074240 0.0847055 -0.0000000 -0.0847055 1.8074240 0.0000000 0.0000000 -0.0000000 2.1469709 11 O -1.6486627 -0.4000204 0.3185416 -0.2932408 -2.2655427 0.6511112 0.2762040 0.5800172 -2.2277339 12 O -2.4115136 -0.1471914 -0.7231497 -0.0404117 -1.5026918 -0.0496905 -0.6404116 -0.0508089 -2.2277339 13 O -1.8111318 0.3870423 0.4046081 0.4938220 -2.1030736 -0.6014208 0.3642076 -0.5292083 -2.2277339 14 O -1.8111318 -0.3870423 -0.4046081 -0.4938220 -2.1030736 -0.6014208 -0.3642076 -0.5292083 -2.2277339 15 O -2.4115136 0.1471914 0.7231497 0.0404117 -1.5026918 -0.0496905 0.6404116 -0.0508089 -2.2277339 16 O -1.6486627 0.4000204 -0.3185416 0.2932408 -2.2655427 0.6511112 -0.2762040 0.5800172 -2.2277339 17 O -1.6486627 -0.4000204 0.3185416 -0.2932408 -2.2655427 0.6511112 0.2762040 0.5800172 -2.2277339 18 O -2.4115136 -0.1471914 -0.7231497 -0.0404117 -1.5026918 -0.0496905 -0.6404116 -0.0508089 -2.2277339 19 O -1.8111318 0.3870423 0.4046081 0.4938220 -2.1030736 -0.6014208 0.3642076 -0.5292083 -2.2277339 20 O -1.8111318 -0.3870423 -0.4046081 -0.4938220 -2.1030736 -0.6014208 -0.3642076 -0.5292083 -2.2277339 21 O -2.4115136 0.1471914 0.7231497 0.0404117 -1.5026918 -0.0496905 0.6404116 -0.0508089 -2.2277339 22 O -1.6486627 0.4000204 -0.3185416 0.2932408 -2.2655427 0.6511112 -0.2762040 0.5800172 -2.2277339 ---------------------------------------------------------------------------- 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[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:21:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:21:48]------------------------- 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 4.835074244221777 2.791531416453263 3.949210739999996 b -4.835074244221767 2.791531416453263 3.949210739999996 c 0.000000000000005 -5.583062832906535 3.949210739999996 Atomic positions (fractional): 1 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 2 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 3 Sr 0.88088389057987 0.25000000000000 0.61911610942013 87.620 4 Sr 0.61911610942013 0.88088389057987 0.25000000000000 87.620 5 Sr 0.25000000000000 0.61911610942013 0.88088389057987 87.620 6 Sr 0.11911610942013 0.75000000000000 0.38088389057987 87.620 7 Sr 0.38088389057987 0.11911610942013 0.75000000000000 87.620 8 Sr 0.75000000000000 0.38088389057987 0.11911610942013 87.620 9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 10 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 11 O 0.94117898377222 0.07297160747506 0.28456454187249 15.999 12 O 0.28456454187249 0.94117898377222 0.07297160747506 15.999 13 O 0.07297160747506 0.28456454187249 0.94117898377222 15.999 14 O 0.21543545812751 0.42702839252495 0.55882101622778 15.999 15 O 0.55882101622778 0.21543545812752 0.42702839252494 15.999 16 O 0.42702839252494 0.55882101622778 0.21543545812751 15.999 17 O 0.05882101622778 0.92702839252495 0.71543545812751 15.999 18 O 0.71543545812751 0.05882101622778 0.92702839252494 15.999 19 O 0.92702839252494 0.71543545812752 0.05882101622778 15.999 20 O 0.78456454187249 0.57297160747506 0.44117898377222 15.999 21 O 0.44117898377222 0.78456454187249 0.57297160747506 15.999 22 O 0.57297160747506 0.44117898377222 0.78456454187249 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.670148488443544 0.000000000000000 0.000000000000000 b -4.835074244221772 8.374594249359799 0.000000000000000 c 0.000000000000000 0.000000000000000 11.847632219999999 Atomic positions (fractional): 1 Sr 0.66666666666667 0.33333333333333 0.58333333333333 87.620 > 1 2 Sr 0.66666666666667 0.33333333333333 0.08333333333333 87.620 > 2 3 Sr 0.96421722391320 0.29755055724654 0.91666666666667 87.620 > 3 4 Sr 0.70244944275346 0.66666666666667 0.91666666666667 87.620 > 4 5 Sr 0.33333333333333 0.03578277608680 0.91666666666667 87.620 > 5 6 Sr 0.36911610942013 0.36911610942013 0.75000000000000 87.620 > 6 7 Sr 0.63088389057987 0.00000000000000 0.75000000000000 87.620 > 7 8 Sr 0.00000000000000 0.63088389057987 0.75000000000000 87.620 > 8 9 Sr 0.33333333333333 0.66666666666667 0.91666666666667 87.620 > 1 10 Sr 0.33333333333333 0.66666666666667 0.41666666666667 87.620 > 2 11 Sr 0.63088389057987 0.63088389057987 0.25000000000000 87.620 > 3 12 Sr 0.36911610942013 0.00000000000000 0.25000000000000 87.620 > 4 13 Sr 0.00000000000000 0.36911610942013 0.25000000000000 87.620 > 5 14 Sr 0.03578277608680 0.70244944275346 0.08333333333333 87.620 > 6 15 Sr 0.29755055724654 0.33333333333333 0.08333333333333 87.620 > 7 16 Sr 0.66666666666667 0.96421722391320 0.08333333333333 87.620 > 8 17 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 1 18 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 2 19 Sr 0.29755055724654 0.96421722391320 0.58333333333333 87.620 > 3 20 Sr 0.03578277608680 0.33333333333333 0.58333333333333 87.620 > 4 21 Sr 0.66666666666667 0.70244944275346 0.58333333333333 87.620 > 5 22 Sr 0.70244944275346 0.03578277608680 0.41666666666667 87.620 > 6 23 Sr 0.96421722391320 0.66666666666667 0.41666666666667 87.620 > 7 24 Sr 0.33333333333333 0.29755055724654 0.41666666666667 87.620 > 8 25 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 25 26 Pd 0.66666666666667 0.33333333333333 0.83333333333333 106.420 > 26 27 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 25 28 Pd 0.33333333333333 0.66666666666667 0.16666666666667 106.420 > 26 29 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 25 30 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 26 31 O 0.17494060606563 0.48167383583410 0.76623837770659 15.999 > 31 32 O 0.51832616416590 0.69326677023153 0.76623837770659 15.999 > 32 33 O 0.30673322976847 0.82505939393437 0.76623837770659 15.999 > 33 34 O 0.48167383583410 0.17494060606563 0.73376162229341 15.999 > 34 35 O 0.82505939393437 0.30673322976847 0.73376162229341 15.999 > 35 36 O 0.69326677023153 0.51832616416590 0.73376162229341 15.999 > 36 37 O 0.15839272726770 0.18499283083256 0.90042828896008 15.999 > 37 38 O 0.81500716916743 0.97339989643514 0.90042828896008 15.999 > 38 39 O 0.02660010356486 0.84160727273230 0.90042828896008 15.999 > 39 40 O 0.85165949749923 0.49172606060103 0.93290504437326 15.999 > 40 41 O 0.50827393939897 0.35993343689820 0.93290504437326 15.999 > 41 42 O 0.64006656310180 0.14834050250077 0.93290504437326 15.999 > 42 43 O 0.84160727273230 0.81500716916743 0.09957171103992 15.999 > 31 44 O 0.18499283083256 0.02660010356486 0.09957171103992 15.999 > 32 45 O 0.97339989643514 0.15839272726770 0.09957171103992 15.999 > 33 46 O 0.14834050250077 0.50827393939897 0.06709495562675 15.999 > 34 47 O 0.49172606060103 0.64006656310180 0.06709495562675 15.999 > 35 48 O 0.35993343689820 0.85165949749923 0.06709495562675 15.999 > 36 49 O 0.82505939393437 0.51832616416590 0.23376162229341 15.999 > 37 50 O 0.48167383583410 0.30673322976847 0.23376162229341 15.999 > 38 51 O 0.69326677023153 0.17494060606563 0.23376162229341 15.999 > 39 52 O 0.51832616416590 0.82505939393437 0.26623837770659 15.999 > 40 53 O 0.17494060606563 0.69326677023153 0.26623837770659 15.999 > 41 54 O 0.30673322976847 0.48167383583410 0.26623837770659 15.999 > 42 55 O 0.50827393939897 0.14834050250077 0.43290504437325 15.999 > 31 56 O 0.85165949749923 0.35993343689820 0.43290504437325 15.999 > 32 57 O 0.64006656310180 0.49172606060103 0.43290504437325 15.999 > 33 58 O 0.81500716916743 0.84160727273230 0.40042828896008 15.999 > 34 59 O 0.15839272726770 0.97339989643514 0.40042828896008 15.999 > 35 60 O 0.02660010356486 0.18499283083256 0.40042828896008 15.999 > 36 61 O 0.49172606060103 0.85165949749923 0.56709495562674 15.999 > 37 62 O 0.14834050250077 0.64006656310180 0.56709495562674 15.999 > 38 63 O 0.35993343689820 0.50827393939897 0.56709495562674 15.999 > 39 64 O 0.18499283083256 0.15839272726770 0.59957171103992 15.999 > 40 65 O 0.84160727273230 0.02660010356486 0.59957171103992 15.999 > 41 66 O 0.97339989643514 0.81500716916743 0.59957171103992 15.999 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9325736 0.0000000 0.0000000 0.0000000 4.9325736 0.0000000 0.0000000 0.0000000 5.1585496 -------------------------- Born effective charges -------------------------- 1 Sr 1.6223627 -0.0000000 -0.0000000 0.0000000 1.6223627 0.0000000 0.0000000 -0.0000000 4.0593038 2 Sr 1.6223627 -0.0000000 -0.0000000 0.0000000 1.6223627 0.0000000 0.0000000 -0.0000000 4.0593038 3 Sr 2.8935304 -0.2123274 0.5145600 -0.2123274 2.6483558 -0.2970814 0.3958431 -0.2285401 2.3867097 4 Sr 2.5257685 -0.0000000 -0.0000000 0.0000000 3.0161176 0.5941627 0.0000000 0.4570803 2.3867097 5 Sr 2.8935304 0.2123274 -0.5145600 0.2123274 2.6483558 -0.2970814 -0.3958431 -0.2285401 2.3867097 6 Sr 2.8935304 -0.2123274 0.5145600 -0.2123274 2.6483558 -0.2970814 0.3958431 -0.2285401 2.3867097 7 Sr 2.5257685 -0.0000000 -0.0000000 0.0000000 3.0161176 0.5941627 0.0000000 0.4570803 2.3867097 8 Sr 2.8935304 0.2123274 -0.5145600 0.2123274 2.6483558 -0.2970814 -0.3958431 -0.2285401 2.3867097 9 Pd 1.8074240 -0.0847055 -0.0000000 0.0847055 1.8074240 0.0000000 0.0000000 -0.0000000 2.1469709 10 Pd 1.8074240 0.0847055 -0.0000000 -0.0847055 1.8074240 0.0000000 0.0000000 -0.0000000 2.1469709 11 O -1.6486627 -0.4000204 0.3185416 -0.2932408 -2.2655427 0.6511112 0.2762040 0.5800172 -2.2277339 12 O -2.4115136 -0.1471914 -0.7231497 -0.0404117 -1.5026918 -0.0496905 -0.6404116 -0.0508089 -2.2277339 13 O -1.8111318 0.3870423 0.4046081 0.4938220 -2.1030736 -0.6014208 0.3642076 -0.5292083 -2.2277339 14 O -1.8111318 -0.3870423 -0.4046081 -0.4938220 -2.1030736 -0.6014208 -0.3642076 -0.5292083 -2.2277339 15 O -2.4115136 0.1471914 0.7231497 0.0404117 -1.5026918 -0.0496905 0.6404116 -0.0508089 -2.2277339 16 O -1.6486627 0.4000204 -0.3185416 0.2932408 -2.2655427 0.6511112 -0.2762040 0.5800172 -2.2277339 17 O -1.6486627 -0.4000204 0.3185416 -0.2932408 -2.2655427 0.6511112 0.2762040 0.5800172 -2.2277339 18 O -2.4115136 -0.1471914 -0.7231497 -0.0404117 -1.5026918 -0.0496905 -0.6404116 -0.0508089 -2.2277339 19 O -1.8111318 0.3870423 0.4046081 0.4938220 -2.1030736 -0.6014208 0.3642076 -0.5292083 -2.2277339 20 O -1.8111318 -0.3870423 -0.4046081 -0.4938220 -2.1030736 -0.6014208 -0.3642076 -0.5292083 -2.2277339 21 O -2.4115136 0.1471914 0.7231497 0.0404117 -1.5026918 -0.0496905 0.6404116 -0.0508089 -2.2277339 22 O -1.6486627 0.4000204 -0.3185416 0.2932408 -2.2655427 0.6511112 -0.2762040 0.5800172 -2.2277339 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): 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: 0.61, Number of G-points: 305, Lambda: 0.14 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: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 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 2.415 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 4.699 ( 0.000 0.000 0.000) 0.000 4.699 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 5.422 ( 0.000 0.000 0.000) 0.000 5.488 ( 0.000 0.000 0.000) 0.000 5.488 ( 0.000 0.000 0.000) 0.000 5.773 ( 0.000 0.000 0.000) 0.000 5.828 ( 0.000 0.000 0.000) 0.000 5.828 ( 0.000 0.000 0.000) 0.000 6.551 ( 0.000 0.000 0.000) 0.000 6.659 ( 0.000 0.000 0.000) 0.000 6.946 ( 0.000 0.000 0.000) 0.000 7.650 ( 0.000 0.000 0.000) 0.000 7.650 ( 0.000 0.000 0.000) 0.000 7.958 ( 0.000 0.000 0.000) 0.000 8.674 ( 0.000 0.000 0.000) 0.000 8.674 ( 0.000 0.000 0.000) 0.000 9.086 ( 0.000 0.000 0.000) 0.000 9.353 ( 0.000 0.000 0.000) 0.000 9.353 ( 0.000 0.000 0.000) 0.000 9.957 ( 0.000 0.000 0.000) 0.000 9.957 ( 0.000 0.000 0.000) 0.000 10.467 ( 0.000 0.000 0.000) 0.000 10.467 ( 0.000 0.000 0.000) 0.000 11.099 ( 0.000 0.000 0.000) 0.000 11.099 ( 0.000 0.000 0.000) 0.000 11.383 ( 0.000 0.000 0.000) 0.000 11.383 ( 0.000 0.000 0.000) 0.000 11.412 ( 0.000 0.000 0.000) 0.000 11.740 ( 0.000 0.000 0.000) 0.000 11.978 ( 0.000 0.000 0.000) 0.000 11.978 ( 0.000 0.000 0.000) 0.000 13.098 ( 0.000 0.000 0.000) 0.000 13.160 ( 0.000 0.000 0.000) 0.000 13.667 ( 0.000 0.000 0.000) 0.000 13.667 ( 0.000 0.000 0.000) 0.000 13.944 ( 0.000 0.000 0.000) 0.000 14.431 ( 0.000 0.000 0.000) 0.000 14.431 ( 0.000 0.000 0.000) 0.000 14.461 ( 0.000 0.000 0.000) 0.000 14.920 ( 0.000 0.000 0.000) 0.000 14.920 ( 0.000 0.000 0.000) 0.000 15.037 ( 0.000 0.000 0.000) 0.000 15.037 ( 0.000 0.000 0.000) 0.000 15.307 ( 0.000 0.000 0.000) 0.000 15.823 ( 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: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 16.304 9.413 17.547) 25.735 0.557 ( 17.229 9.947 17.752) 26.664 1.201 ( 34.590 19.971 40.928) 57.188 2.390 ( -2.987 -1.724 0.646) 3.509 2.459 ( 1.215 0.701 3.754) 4.007 3.089 ( -1.945 -1.123 -0.141) 2.250 3.205 ( -0.552 -0.319 -3.009) 3.076 3.347 ( 0.214 0.123 -0.345) 0.424 3.348 ( 1.582 0.913 1.443) 2.327 3.378 ( 5.107 2.949 -1.482) 6.081 3.404 ( -0.008 -0.004 1.859) 1.859 3.849 ( 0.561 0.324 0.842) 1.062 4.014 ( -0.433 -0.250 -2.895) 2.937 4.043 ( -0.380 -0.219 5.233) 5.252 4.261 ( -4.013 -2.317 7.611) 8.910 4.449 ( -11.172 -6.450 0.774) 12.924 4.499 ( -3.980 -2.298 -8.677) 9.819 4.671 ( 0.368 0.212 -0.648) 0.775 4.676 ( -1.008 -0.582 0.593) 1.307 4.737 ( 1.816 1.048 -1.358) 2.498 4.853 ( 7.579 4.376 -2.901) 9.220 5.087 ( 1.666 0.962 -5.649) 5.968 5.122 ( 5.254 3.033 2.369) 6.513 5.380 ( -1.484 -0.857 -4.949) 5.237 5.426 ( -1.525 -0.881 -4.528) 4.859 5.785 ( -3.145 -1.816 -1.554) 3.950 5.794 ( 2.652 1.531 -2.340) 3.854 5.808 ( -1.391 -0.803 -0.308) 1.635 6.106 ( 28.278 16.326 -50.408) 60.060 6.496 ( -3.101 -1.791 -3.389) 4.931 6.718 ( -0.680 -0.392 10.614) 10.643 7.610 ( -6.217 -3.590 5.293) 8.919 7.696 ( 3.592 2.074 1.628) 4.456 7.733 ( -18.698 -10.795 26.470) 34.159 8.040 ( 4.178 2.412 3.287) 5.837 8.565 ( -4.028 -2.326 -9.351) 10.444 8.665 ( 0.369 0.213 -1.889) 1.936 9.063 ( -3.686 -2.128 1.584) 4.542 9.424 ( 2.797 1.615 5.640) 6.499 9.512 ( 8.114 4.684 -6.441) 11.369 9.940 ( -3.733 -2.156 3.372) 5.473 9.976 ( -0.112 -0.065 -4.402) 4.404 10.500 ( 3.276 1.892 0.120) 3.785 10.545 ( 4.795 2.768 4.308) 7.015 11.083 ( -1.089 -0.629 -1.213) 1.747 11.109 ( -0.084 -0.049 1.784) 1.786 11.352 ( 0.404 0.233 -4.588) 4.612 11.385 ( -0.984 -0.568 2.861) 3.079 11.450 ( 0.972 0.561 4.280) 4.425 11.905 ( -3.192 -1.843 0.227) 3.693 12.003 ( -9.580 -5.531 12.428) 16.637 12.028 ( 4.081 2.356 -0.111) 4.713 13.092 ( 0.441 0.254 -1.022) 1.142 13.416 ( -7.787 -4.496 24.424) 26.027 13.650 ( -1.652 -0.954 -2.091) 2.831 13.848 ( -3.924 -2.265 -4.863) 6.646 14.379 ( -1.762 -1.017 -1.636) 2.611 14.409 ( -4.660 -2.691 3.731) 6.548 14.518 ( 4.400 2.540 -2.187) 5.531 14.658 ( -7.515 -4.339 11.601) 14.487 14.771 ( -2.387 -1.378 -6.339) 6.912 14.913 ( 0.684 0.395 -2.263) 2.396 15.333 ( 8.635 4.985 13.906) 17.111 15.350 ( 2.933 1.693 6.379) 7.222 15.810 ( 0.214 0.123 -2.739) 2.751 16.632 ( 3.081 1.779 -9.238) 9.899 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 14.913 8.610 15.792) 23.365 1.096 ( 16.536 9.547 15.609) 24.662 2.250 ( 10.694 6.174 7.220) 14.304 2.375 ( 14.621 8.441 28.008) 32.703 2.470 ( -6.124 -3.536 1.997) 7.348 3.073 ( -0.362 -0.209 2.104) 2.145 3.190 ( 3.327 1.921 -1.097) 3.995 3.344 ( 0.883 0.510 -1.431) 1.757 3.418 ( 3.003 1.734 3.984) 5.282 3.452 ( 1.441 0.832 3.034) 3.461 3.478 ( 5.381 3.106 -0.984) 6.290 3.865 ( 0.569 0.328 -0.041) 0.658 3.951 ( -0.124 -0.072 -5.789) 5.791 4.074 ( -3.342 -1.930 2.227) 4.456 4.173 ( -12.460 -7.194 -6.003) 15.590 4.253 ( -5.908 -3.411 9.971) 12.082 4.338 ( -4.757 -2.746 -3.139) 6.326 4.589 ( -6.198 -3.579 -2.763) 7.672 4.650 ( -0.521 -0.301 -4.058) 4.103 4.806 ( -1.746 -1.008 -19.161) 19.267 4.852 ( 10.231 5.907 0.912) 11.848 5.112 ( 4.587 2.649 -0.022) 5.297 5.248 ( 3.412 1.970 -0.428) 3.963 5.295 ( 0.527 0.304 -0.997) 1.168 5.415 ( 0.288 0.166 7.185) 7.193 5.680 ( -5.049 -2.915 -1.986) 6.159 5.723 ( -4.810 -2.777 -2.639) 6.149 5.861 ( 6.835 3.946 -2.532) 8.289 6.014 ( 8.811 5.087 -25.521) 27.475 6.365 ( -5.056 -2.919 -4.559) 7.407 6.877 ( 1.225 0.707 14.372) 14.442 7.517 ( -9.307 -5.374 3.069) 11.177 7.723 ( -3.067 -1.771 9.650) 10.280 7.820 ( 5.425 3.132 3.358) 7.108 8.145 ( 0.843 0.487 4.200) 4.312 8.339 ( -3.875 -2.238 -13.738) 14.448 8.657 ( 2.685 1.550 -3.294) 4.524 8.976 ( -7.158 -4.133 2.040) 8.513 9.560 ( 3.288 1.898 6.031) 7.126 9.613 ( 8.216 4.744 -4.243) 10.393 9.893 ( -6.225 -3.594 5.253) 8.903 9.904 ( -2.483 -1.433 -3.091) 4.216 10.594 ( 5.545 3.201 0.773) 6.449 10.725 ( 6.043 3.489 5.870) 9.118 11.021 ( -3.117 -1.800 -1.802) 4.025 11.125 ( -1.868 -1.079 2.662) 3.426 11.327 ( 3.358 1.939 -3.854) 5.467 11.436 ( 1.648 0.952 4.840) 5.201 11.538 ( 0.853 0.493 6.533) 6.607 11.779 ( -5.355 -3.092 -5.413) 8.218 11.990 ( -3.125 -1.804 5.083) 6.234 12.081 ( 2.974 1.717 -4.378) 5.564 13.105 ( 1.758 1.015 0.084) 2.032 13.502 ( -6.581 -3.800 -6.207) 9.812 13.592 ( -0.400 -0.231 16.852) 16.858 13.798 ( 3.545 2.047 -3.417) 5.332 14.319 ( -1.368 -0.790 -3.900) 4.208 14.339 ( -7.009 -4.047 4.100) 9.073 14.557 ( 4.296 2.480 -5.673) 7.536 14.644 ( -3.605 -2.081 4.189) 5.905 14.718 ( -0.737 -0.426 2.825) 2.950 14.890 ( 0.790 0.456 -4.141) 4.240 15.443 ( 2.125 1.227 5.848) 6.342 15.746 ( 10.671 6.161 15.912) 20.125 15.762 ( -0.333 -0.192 -5.013) 5.027 16.548 ( -1.338 -0.772 -7.778) 7.930 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 10.089 5.825 10.248) 15.516 1.527 ( 9.385 5.419 7.543) 13.204 2.147 ( -2.207 -1.274 -4.076) 4.808 2.263 ( -11.504 -6.642 -2.992) 13.616 3.126 ( 1.748 1.009 5.205) 5.583 3.213 ( -1.125 -0.649 -3.071) 3.335 3.260 ( 19.629 11.333 25.323) 33.985 3.440 ( 8.259 4.768 2.336) 9.819 3.504 ( -0.702 -0.405 2.811) 2.925 3.524 ( 2.317 1.338 -0.323) 2.695 3.587 ( 7.109 4.105 2.069) 8.466 3.845 ( -9.391 -5.422 -10.039) 14.777 3.881 ( 1.010 0.583 3.213) 3.418 3.905 ( 0.654 0.377 -3.724) 3.800 3.964 ( -6.260 -3.614 1.814) 7.453 4.194 ( -9.059 -5.230 -6.575) 12.355 4.281 ( -4.298 -2.481 8.984) 10.263 4.397 ( -7.487 -4.322 -17.450) 19.474 4.491 ( -2.101 -1.213 4.060) 4.729 4.569 ( 1.757 1.014 -12.035) 12.204 5.072 ( 8.826 5.096 1.374) 10.284 5.211 ( -3.230 -1.865 -2.488) 4.483 5.259 ( 6.713 3.876 5.396) 9.444 5.367 ( 3.211 1.854 1.105) 3.869 5.518 ( -3.376 -1.949 -2.230) 4.490 5.549 ( -5.428 -3.134 -1.904) 6.551 5.636 ( -0.609 -0.352 13.160) 13.178 5.842 ( 1.128 0.651 -18.704) 18.749 6.007 ( 8.834 5.100 0.392) 10.208 6.194 ( -7.319 -4.225 -3.340) 9.087 7.097 ( 4.429 2.557 12.134) 13.168 7.328 ( -7.467 -4.311 -6.034) 10.523 7.839 ( 3.154 1.821 8.175) 8.949 7.949 ( -0.041 -0.024 4.161) 4.161 8.124 ( 3.189 1.841 -15.981) 16.400 8.147 ( -6.116 -3.531 5.002) 8.654 8.715 ( 7.027 4.057 -2.982) 8.645 8.843 ( -8.514 -4.916 2.198) 10.074 9.688 ( 2.789 1.610 5.149) 6.073 9.720 ( 7.936 4.582 -5.127) 10.501 9.809 ( -2.828 -1.633 -3.389) 4.706 9.822 ( -7.256 -4.189 5.143) 9.831 10.725 ( 6.100 3.522 1.194) 7.144 10.834 ( -2.519 -1.454 0.817) 3.021 10.982 ( 2.548 1.471 1.435) 3.273 11.078 ( -3.863 -2.230 -0.670) 4.510 11.412 ( 5.453 3.148 2.714) 6.856 11.537 ( 3.204 1.850 -2.194) 4.302 11.608 ( -6.187 -3.572 0.873) 7.197 11.611 ( -0.669 -0.386 3.486) 3.570 11.991 ( -0.878 -0.507 2.337) 2.547 12.036 ( 0.293 0.169 -6.524) 6.533 13.172 ( 3.191 1.843 3.247) 4.912 13.309 ( -4.993 -2.883 -5.927) 8.269 13.774 ( -0.684 -0.395 13.303) 13.326 13.839 ( 5.033 2.906 -6.689) 8.861 14.240 ( -0.258 -0.149 -4.440) 4.450 14.250 ( -5.328 -3.076 2.742) 6.736 14.577 ( 4.115 2.376 -4.047) 6.242 14.615 ( -3.713 -2.143 2.990) 5.227 14.774 ( 0.203 0.117 5.683) 5.687 14.843 ( 0.272 0.157 -5.395) 5.404 15.562 ( 2.113 1.220 6.548) 6.988 15.676 ( -1.388 -0.801 -6.333) 6.532 16.113 ( 8.321 4.804 13.170) 16.303 16.382 ( -4.879 -2.817 -9.926) 11.413 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -0.000 9.162 23.847) 25.546 0.939 ( -0.000 15.180 26.824) 30.822 1.726 ( -0.000 26.001 49.203) 55.651 2.454 ( -0.000 0.570 2.841) 2.898 2.492 ( -0.000 -0.569 7.053) 7.076 3.078 ( 0.000 -2.204 -0.651) 2.298 3.212 ( 0.000 0.474 -3.089) 3.125 3.300 ( -0.000 4.090 -0.361) 4.106 3.340 ( 0.000 -2.115 0.405) 2.154 3.367 ( 0.000 0.897 -1.270) 1.555 3.432 ( -0.000 0.684 2.546) 2.636 3.863 ( -0.000 0.114 0.679) 0.688 4.013 ( 0.000 -1.786 -2.053) 2.721 4.055 ( -0.000 5.032 -0.356) 5.045 4.395 ( 0.000 -4.078 -6.200) 7.421 4.410 ( -0.000 -10.377 10.343) 14.651 4.475 ( 0.000 -6.169 -3.602) 7.143 4.603 ( -0.000 -1.039 1.008) 1.448 4.607 ( 0.000 -3.365 -10.543) 11.067 4.746 ( 0.000 1.838 -6.598) 6.850 4.802 ( -0.000 7.752 3.278) 8.417 5.011 ( 0.000 5.505 -2.748) 6.153 5.138 ( 0.000 4.884 -1.887) 5.236 5.385 ( -0.000 -0.558 5.504) 5.532 5.494 ( 0.000 2.495 -1.029) 2.699 5.565 ( 0.000 11.004 -18.790) 21.775 5.734 ( 0.000 -0.526 -3.985) 4.019 5.805 ( 0.000 0.798 -2.245) 2.383 5.827 ( 0.000 4.856 -5.582) 7.399 6.447 ( 0.000 -4.230 -4.722) 6.340 6.860 ( -0.000 -0.704 12.497) 12.516 7.637 ( -0.000 -4.795 3.114) 5.718 7.760 ( -0.000 6.138 4.003) 7.328 7.842 ( 0.000 -13.913 -2.350) 14.110 8.083 ( -0.000 1.019 5.202) 5.301 8.451 ( 0.000 -4.103 -11.034) 11.772 8.636 ( 0.000 3.498 -4.435) 5.648 9.097 ( -0.000 -3.825 2.796) 4.738 9.378 ( -0.000 -2.493 3.021) 3.917 9.573 ( -0.000 10.232 3.440) 10.795 9.896 ( 0.000 -6.600 0.506) 6.619 10.065 ( -0.000 5.692 2.435) 6.191 10.481 ( -0.000 -1.541 2.203) 2.689 10.607 ( -0.000 5.846 5.590) 8.088 11.082 ( 0.000 -0.138 -0.134) 0.192 11.139 ( -0.000 2.292 1.764) 2.892 11.253 ( 0.000 -4.935 -5.938) 7.721 11.424 ( -0.000 5.793 -1.118) 5.900 11.527 ( -0.000 -0.006 8.658) 8.658 11.928 ( 0.000 0.161 -3.961) 3.964 11.940 ( 0.000 -3.780 -0.837) 3.872 12.113 ( -0.000 -7.084 3.402) 7.859 13.088 ( 0.000 0.473 -0.257) 0.538 13.573 ( -0.000 -6.289 8.689) 10.726 13.726 ( 0.000 -0.736 -6.639) 6.680 13.743 ( 0.000 -0.774 -1.480) 1.671 14.329 ( 0.000 -8.051 -2.539) 8.442 14.385 ( 0.000 -1.281 -0.960) 1.601 14.515 ( -0.000 5.970 -1.590) 6.178 14.624 ( -0.000 -6.940 5.356) 8.766 14.829 ( 0.000 6.550 -9.022) 11.149 15.142 ( -0.000 -9.749 11.525) 15.095 15.389 ( -0.000 2.662 17.982) 18.178 15.410 ( -0.000 1.487 6.106) 6.284 15.779 ( 0.000 2.549 -3.334) 4.196 16.533 ( 0.000 4.615 -6.971) 8.361 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 7.277 7.779 20.241) 22.873 1.378 ( 0.557 14.631 24.434) 28.485 2.346 ( -8.683 3.106 4.194) 10.131 2.576 ( -2.509 -1.297 6.162) 6.779 2.680 ( 12.223 17.944 36.750) 42.685 3.067 ( 2.152 -1.900 0.605) 2.933 3.154 ( -0.006 1.986 -1.915) 2.759 3.311 ( 0.524 -1.793 -3.179) 3.688 3.356 ( 6.809 -1.679 -3.224) 7.719 3.400 ( 4.456 -0.128 1.418) 4.678 3.486 ( 1.491 1.986 2.429) 3.474 3.867 ( -0.337 2.710 -1.362) 3.052 3.922 ( -2.551 -1.027 -4.495) 5.270 4.086 ( -2.274 -1.364 0.292) 2.668 4.211 ( -11.022 -5.917 -5.421) 13.634 4.311 ( 0.718 -1.161 -10.058) 10.150 4.412 ( -2.428 -7.502 7.290) 10.739 4.468 ( 2.707 0.361 -11.728) 12.042 4.623 ( -5.076 -5.096 0.105) 7.193 4.763 ( 3.456 0.898 2.068) 4.127 4.826 ( -6.190 5.171 2.291) 8.384 5.061 ( 2.725 4.394 -0.490) 5.193 5.197 ( 5.536 2.711 -1.595) 6.368 5.357 ( -5.502 7.750 -2.319) 9.784 5.493 ( 2.902 -4.026 9.145) 10.405 5.603 ( 5.326 -0.198 -7.889) 9.521 5.716 ( 3.062 0.156 -3.634) 4.755 5.769 ( -3.021 1.890 -4.599) 5.818 5.787 ( 3.025 4.769 -4.105) 6.981 6.333 ( -1.864 -4.897 -4.616) 6.983 7.006 ( 1.629 -0.115 10.258) 10.388 7.558 ( -6.384 -6.486 -8.254) 12.286 7.700 ( 3.347 -6.474 1.196) 7.385 7.891 ( 1.924 8.721 2.957) 9.408 8.110 ( 0.196 -8.588 -1.667) 8.751 8.305 ( -2.652 4.691 -3.935) 6.672 8.619 ( -0.212 2.913 -2.278) 3.704 9.055 ( -4.449 -5.521 2.381) 7.479 9.434 ( 6.072 -3.187 1.156) 6.954 9.706 ( -0.222 9.865 4.083) 10.679 9.832 ( -0.906 -8.051 0.123) 8.103 10.095 ( -6.630 5.126 3.290) 9.003 10.534 ( 4.807 -1.148 2.442) 5.513 10.764 ( 3.859 5.754 5.642) 8.935 11.033 ( -4.116 -1.439 -2.493) 5.023 11.163 ( -0.198 -2.939 -1.833) 3.469 11.217 ( 5.272 3.214 0.599) 6.204 11.466 ( 1.046 6.459 -2.094) 6.870 11.631 ( -0.532 -2.572 9.142) 9.512 11.796 ( -5.821 -2.615 -1.881) 6.653 11.959 ( 4.591 -1.968 -3.849) 6.306 12.062 ( -2.599 -4.483 1.408) 5.370 13.106 ( 1.166 1.960 0.853) 2.435 13.487 ( -6.080 -3.504 -8.513) 11.032 13.676 ( 4.476 -1.054 2.075) 5.045 13.807 ( -1.164 5.215 5.608) 7.746 14.245 ( 0.519 -3.995 -3.930) 5.628 14.393 ( 2.647 -1.107 -1.629) 3.299 14.505 ( -4.078 3.259 -0.001) 5.221 14.659 ( -0.362 -0.181 1.167) 1.235 14.788 ( -0.123 2.703 -0.076) 2.707 15.045 ( -13.083 -5.493 9.434) 17.039 15.503 ( 1.172 1.189 6.298) 6.516 15.636 ( 6.192 -3.914 -0.567) 7.347 15.866 ( 5.979 8.130 9.792) 14.062 16.470 ( -1.264 0.716 -6.958) 7.108 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 5.912 5.817 13.437) 15.790 1.753 ( -4.392 12.217 17.985) 22.181 2.184 ( -9.430 0.124 -2.187) 9.681 2.386 ( -15.350 -5.027 -2.353) 16.322 3.108 ( 3.787 -4.216 -1.876) 5.970 3.174 ( 0.329 -2.353 1.296) 2.706 3.330 ( 10.908 4.717 2.643) 12.175 3.382 ( 6.555 4.398 1.549) 8.044 3.438 ( 9.210 -2.168 -1.849) 9.641 3.497 ( 4.812 0.268 7.264) 8.717 3.587 ( 4.406 6.255 9.564) 12.248 3.836 ( -5.694 2.121 -6.119) 8.623 3.869 ( 1.677 -0.764 -1.398) 2.313 3.952 ( -4.361 -3.787 -1.538) 5.977 3.996 ( -5.860 -0.627 2.751) 6.504 4.184 ( 0.575 2.557 -16.558) 16.764 4.289 ( -12.446 -2.139 -4.505) 13.408 4.397 ( -4.646 -2.500 3.510) 6.337 4.524 ( -4.241 -3.780 -2.292) 6.126 4.639 ( -2.744 1.626 8.381) 8.968 5.049 ( 5.225 3.367 9.819) 11.621 5.148 ( 5.226 -2.521 2.149) 6.187 5.253 ( 3.672 1.149 -1.028) 3.983 5.417 ( -0.282 8.979 1.217) 9.065 5.501 ( -3.232 -2.682 -5.482) 6.906 5.537 ( -0.667 -3.662 -0.466) 3.751 5.629 ( 0.396 0.333 -12.078) 12.089 5.791 ( 2.068 2.964 6.287) 7.252 5.952 ( 8.413 4.614 7.741) 12.328 6.205 ( -3.676 -4.794 -2.922) 6.711 7.150 ( 4.302 0.994 5.469) 7.029 7.256 ( -5.859 -5.512 -15.848) 17.772 7.744 ( 7.464 -5.225 -3.319) 9.697 7.944 ( -2.698 -9.793 -1.963) 10.346 8.022 ( 2.100 11.376 -3.086) 11.972 8.328 ( -4.222 3.609 6.365) 8.448 8.647 ( 2.618 3.399 0.307) 4.301 8.944 ( -6.987 -5.825 2.209) 9.361 9.514 ( 8.266 -2.951 -1.336) 8.878 9.729 ( -1.846 -8.551 -0.650) 8.773 9.833 ( -0.943 9.776 3.300) 10.361 10.048 ( -10.165 4.256 3.229) 11.484 10.650 ( 7.524 -0.534 1.976) 7.798 10.851 ( -2.611 -4.576 -0.608) 5.304 10.976 ( 2.768 3.805 0.388) 4.721 11.105 ( -3.399 0.522 -2.572) 4.295 11.368 ( 6.961 3.725 3.131) 8.493 11.477 ( 0.425 3.878 -7.069) 8.074 11.635 ( -2.257 -5.288 1.725) 6.003 11.700 ( -4.440 -2.233 0.083) 4.971 11.971 ( 1.389 -0.723 1.498) 2.168 12.028 ( -0.102 -2.741 3.096) 4.136 13.184 ( 3.552 2.545 2.983) 5.291 13.293 ( -4.661 -1.451 -5.862) 7.629 13.722 ( 1.994 2.003 -5.224) 5.939 13.921 ( -0.227 0.633 8.779) 8.805 14.187 ( 0.535 2.294 -4.558) 5.131 14.350 ( -5.817 0.826 -1.232) 6.003 14.502 ( 1.695 1.260 -0.181) 2.120 14.628 ( -0.858 -0.997 -1.474) 1.976 14.868 ( -0.104 0.699 6.781) 6.818 14.930 ( -9.346 -2.418 6.003) 11.368 15.594 ( 0.821 -2.202 -4.466) 5.047 15.612 ( 1.813 0.257 4.846) 5.180 16.166 ( 8.483 3.210 6.879) 11.384 16.337 ( -5.537 0.444 -5.110) 7.547 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -16.052 -0.777 -3.408) 16.429 1.699 ( -22.349 -0.496 1.670) 22.416 2.141 ( 3.334 0.125 0.808) 3.432 2.317 ( 0.848 10.021 8.387) 13.095 3.026 ( 1.705 -5.944 -6.514) 8.982 3.176 ( -12.280 -8.780 -9.623) 17.902 3.268 ( -5.365 -1.078 -2.706) 6.105 3.387 ( -0.300 -1.638 -7.938) 8.111 3.466 ( 3.269 -3.382 -3.011) 5.585 3.552 ( -2.524 -1.394 0.698) 2.966 3.569 ( -4.900 -6.983 -4.206) 9.511 3.842 ( 0.217 1.489 -0.123) 1.510 3.847 ( 9.492 5.116 3.779) 11.426 3.876 ( 2.628 2.671 -1.627) 4.085 4.018 ( -3.773 1.955 0.867) 4.337 4.148 ( -0.589 0.698 -5.729) 5.801 4.274 ( 0.947 7.547 7.490) 10.674 4.443 ( 6.356 2.922 7.055) 9.936 4.512 ( 2.505 3.516 5.243) 6.792 4.787 ( 0.098 1.729 13.942) 14.049 5.112 ( -4.135 -6.501 0.110) 7.706 5.200 ( 1.558 -4.291 5.004) 6.773 5.284 ( -3.188 -2.788 -3.898) 5.756 5.344 ( 0.090 0.954 -3.906) 4.022 5.467 ( -2.512 -1.775 -6.844) 7.503 5.501 ( 3.293 3.560 2.122) 5.294 5.614 ( 1.947 8.234 4.216) 9.454 5.974 ( 8.066 3.201 5.644) 10.352 6.073 ( -5.718 -3.866 -0.949) 6.967 6.238 ( 5.053 1.154 17.812) 18.550 6.936 ( -2.713 -3.773 -19.101) 19.658 7.267 ( 6.678 2.135 -2.727) 7.523 7.657 ( 2.255 -6.572 -10.835) 12.871 7.920 ( 2.317 -1.291 1.329) 2.966 8.044 ( 0.759 1.967 -4.580) 5.042 8.404 ( -4.821 5.432 11.090) 13.256 8.744 ( 4.474 1.777 -0.088) 4.815 8.829 ( -5.516 -2.341 2.865) 6.642 9.574 ( 4.247 -4.691 -4.009) 7.491 9.636 ( 3.217 -6.347 -0.386) 7.126 9.929 ( -3.129 8.519 2.240) 9.348 9.957 ( -10.422 4.426 3.201) 11.766 10.697 ( -0.815 -8.095 -3.553) 8.878 10.803 ( 4.732 0.033 2.498) 5.351 11.000 ( -5.681 0.933 -3.975) 6.996 11.066 ( 1.898 4.172 0.354) 4.598 11.382 ( -0.977 -2.485 -5.316) 5.948 11.517 ( 0.551 0.406 -4.767) 4.816 11.547 ( 0.732 -1.549 -0.439) 1.768 11.649 ( -0.517 3.359 1.738) 3.817 11.991 ( -1.280 -2.554 2.702) 3.932 12.093 ( 1.766 -1.542 6.026) 6.466 13.189 ( -3.438 -0.052 -0.691) 3.507 13.322 ( 5.889 2.787 4.417) 7.871 13.621 ( -2.199 0.213 -11.942) 12.145 13.960 ( -5.582 -4.166 4.889) 8.509 14.182 ( 1.778 4.773 -4.251) 6.634 14.310 ( -1.274 6.139 1.067) 6.360 14.538 ( 2.280 -0.379 -1.105) 2.561 14.606 ( 1.338 -3.073 1.192) 3.558 14.802 ( -7.363 -2.029 1.123) 7.719 14.996 ( -2.730 2.918 10.315) 11.061 15.504 ( -1.518 -1.436 -5.190) 5.595 15.701 ( 2.455 -2.809 3.834) 5.350 16.060 ( -8.286 -1.896 -11.146) 14.017 16.444 ( 4.558 3.147 7.865) 9.619 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -23.408 -2.069 -6.624) 24.415 1.293 ( -27.812 -2.029 -0.006) 27.886 2.250 ( 5.034 1.732 -0.570) 5.354 2.341 ( -29.690 -9.647 -18.089) 36.080 2.516 ( -10.401 4.906 1.709) 11.626 3.012 ( 3.551 -2.082 -1.477) 4.373 3.212 ( -0.424 -2.608 -1.345) 2.965 3.331 ( -0.041 -0.438 -1.094) 1.179 3.391 ( -2.748 -2.029 -4.036) 5.287 3.464 ( -2.438 -1.203 1.654) 3.182 3.519 ( -1.856 -1.980 -1.015) 2.897 3.849 ( 2.005 -0.457 -0.785) 2.201 3.959 ( 3.343 0.905 -1.702) 3.859 4.027 ( 0.948 5.098 -2.123) 5.603 4.073 ( 8.511 -2.398 1.783) 9.020 4.171 ( 6.777 4.921 3.188) 8.961 4.368 ( 2.224 3.903 3.612) 5.765 4.556 ( 2.756 -1.598 2.857) 4.279 4.701 ( 0.437 5.694 2.279) 6.148 4.882 ( -4.949 -5.982 0.562) 7.784 5.015 ( -3.595 0.699 4.899) 6.116 5.143 ( -1.598 -1.444 -0.125) 2.158 5.280 ( -2.407 4.031 -4.610) 6.580 5.319 ( -1.430 0.063 -2.300) 2.709 5.358 ( 6.460 -6.764 7.057) 11.717 5.658 ( 1.376 3.801 5.882) 7.137 5.739 ( 1.878 3.331 2.351) 4.489 5.955 ( -6.174 -1.803 0.582) 6.459 6.198 ( 10.472 1.967 4.169) 11.442 6.553 ( -0.543 -0.329 29.581) 29.588 6.686 ( 1.296 -1.474 -15.027) 15.155 7.285 ( 8.377 2.216 -18.384) 20.324 7.531 ( 2.396 -3.959 -6.483) 7.965 7.876 ( -6.198 1.592 -2.658) 6.929 8.060 ( 5.025 -2.851 -0.882) 5.845 8.521 ( -2.820 5.029 9.529) 11.137 8.705 ( -2.567 -3.194 -0.404) 4.118 8.904 ( 5.221 3.984 0.881) 6.626 9.471 ( -1.574 -6.471 -3.153) 7.368 9.708 ( 8.929 -1.712 -1.400) 9.199 9.825 ( -11.764 1.605 2.000) 12.040 10.010 ( -1.881 7.197 2.259) 7.774 10.568 ( -1.281 -7.510 -2.419) 7.993 10.788 ( -9.507 1.073 -2.100) 9.795 10.978 ( 6.376 0.562 -0.031) 6.401 11.106 ( -0.075 2.708 -0.396) 2.738 11.291 ( 1.030 -4.576 -3.810) 6.043 11.445 ( -2.376 4.115 -2.562) 5.398 11.500 ( -1.925 -3.070 -1.499) 3.921 11.792 ( 5.419 5.814 2.971) 8.485 11.941 ( -2.947 -3.934 -1.180) 5.056 12.137 ( -1.935 -2.149 2.617) 3.900 13.160 ( -3.365 -0.065 3.710) 5.009 13.408 ( -3.823 -0.955 -12.648) 13.247 13.514 ( 8.285 4.492 3.602) 10.089 13.840 ( -6.138 -4.782 -0.587) 7.802 14.233 ( 4.168 3.380 -1.939) 5.706 14.380 ( 0.066 7.970 0.011) 7.970 14.518 ( 0.807 -7.441 0.425) 7.496 14.656 ( 3.651 -0.295 1.923) 4.137 14.698 ( -4.799 -0.094 -1.160) 4.938 15.099 ( -5.661 5.059 11.389) 13.688 15.411 ( -2.438 -0.792 -3.322) 4.196 15.614 ( -6.540 -9.390 -10.502) 15.532 15.857 ( -4.822 2.324 -0.338) 5.364 16.595 ( 3.598 1.136 4.284) 5.709 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -25.637 -0.000 0.000) 25.637 0.879 ( -29.104 -0.000 0.000) 29.104 1.483 ( -48.131 -0.000 0.000) 48.131 2.335 ( 4.675 0.000 -0.000) 4.675 2.477 ( -3.997 -0.000 0.000) 3.997 3.052 ( 3.263 0.000 -0.000) 3.263 3.231 ( 1.820 0.000 -0.000) 1.820 3.289 ( 0.320 0.000 -0.000) 0.320 3.369 ( 0.884 0.000 -0.000) 0.884 3.432 ( -5.329 -0.000 0.000) 5.329 3.435 ( -3.589 -0.000 0.000) 3.589 3.859 ( -0.468 -0.000 0.000) 0.468 3.982 ( 1.619 0.000 -0.000) 1.619 4.026 ( 1.096 0.000 -0.000) 1.096 4.202 ( 4.909 0.000 -0.000) 4.909 4.323 ( 7.704 0.000 -0.000) 7.704 4.525 ( 9.529 0.000 -0.000) 9.529 4.567 ( 1.097 0.000 -0.000) 1.097 4.677 ( -2.938 -0.000 0.000) 2.938 4.801 ( -3.942 -0.000 0.000) 3.942 4.950 ( -6.624 -0.000 0.000) 6.624 5.139 ( 0.112 0.000 -0.000) 0.112 5.169 ( -6.524 -0.000 0.000) 6.524 5.410 ( 5.127 0.000 -0.000) 5.127 5.443 ( 1.096 0.000 -0.000) 1.096 5.732 ( 3.281 0.000 -0.000) 3.281 5.786 ( 1.882 0.000 -0.000) 1.882 5.870 ( -5.312 -0.000 0.000) 5.312 6.391 ( 9.842 0.000 -0.000) 9.842 6.619 ( 2.612 0.000 -0.000) 2.612 6.997 ( -2.871 -0.000 0.000) 2.871 7.013 ( 7.096 0.000 -0.000) 7.096 7.529 ( 4.513 0.000 -0.000) 4.513 7.765 ( -6.621 -0.000 0.000) 6.621 8.067 ( -1.765 -0.000 0.000) 1.765 8.609 ( 1.281 0.000 -0.000) 1.281 8.662 ( 0.304 0.000 -0.000) 0.304 9.005 ( 4.883 0.000 -0.000) 4.883 9.387 ( -1.970 -0.000 0.000) 1.970 9.686 ( -9.584 -0.000 0.000) 9.584 9.819 ( 8.047 0.000 -0.000) 8.047 10.047 ( -0.245 -0.000 0.000) 0.245 10.496 ( -1.336 -0.000 0.000) 1.336 10.628 ( -9.428 -0.000 0.000) 9.428 11.062 ( 3.512 0.000 -0.000) 3.512 11.110 ( -0.769 -0.000 0.000) 0.769 11.279 ( 4.274 0.000 -0.000) 4.274 11.431 ( -2.380 -0.000 0.000) 2.380 11.442 ( -1.698 -0.000 0.000) 1.698 11.834 ( -4.565 -0.000 0.000) 4.565 11.924 ( 4.714 0.000 -0.000) 4.714 12.075 ( -5.189 -0.000 0.000) 5.189 13.159 ( -3.315 -0.000 0.000) 3.315 13.220 ( -4.162 -0.000 0.000) 4.162 13.716 ( -4.132 -0.000 0.000) 4.132 13.736 ( 11.433 0.000 -0.000) 11.433 14.294 ( 4.071 0.000 -0.000) 4.071 14.435 ( -0.230 -0.000 0.000) 0.230 14.470 ( 1.013 0.000 -0.000) 1.013 14.615 ( -4.284 -0.000 0.000) 4.284 14.756 ( 6.503 0.000 -0.000) 6.503 15.180 ( -4.913 -0.000 0.000) 4.913 15.247 ( -15.569 -0.000 0.000) 15.569 15.349 ( -2.443 -0.000 0.000) 2.443 15.837 ( -1.233 -0.000 0.000) 1.233 16.676 ( 2.798 0.000 -0.000) 2.798 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -0.000 7.605 18.868) 20.343 1.777 ( -0.000 11.857 22.765) 25.668 2.532 ( -0.000 1.060 0.969) 1.436 2.670 ( -0.000 1.548 9.582) 9.706 2.998 ( 0.000 0.559 -0.224) 0.602 3.093 ( 0.000 -4.029 -13.165) 13.768 3.141 ( -0.000 1.956 6.684) 6.964 3.234 ( -0.000 4.666 7.979) 9.243 3.302 ( -0.000 7.621 14.453) 16.339 3.364 ( 0.000 -0.783 -0.651) 1.018 3.505 ( -0.000 0.225 1.353) 1.371 3.798 ( 0.000 -8.350 -9.762) 12.846 3.897 ( -0.000 7.741 -2.180) 8.042 4.146 ( 0.000 1.282 -10.452) 10.530 4.166 ( -0.000 1.576 2.974) 3.366 4.250 ( 0.000 -0.628 -5.967) 6.000 4.304 ( 0.000 -9.089 1.401) 9.196 4.404 ( 0.000 -2.724 0.130) 2.727 4.645 ( -0.000 -0.172 0.712) 0.732 4.772 ( 0.000 -5.284 -0.372) 5.298 5.016 ( -0.000 4.741 12.633) 13.493 5.124 ( 0.000 0.083 -1.165) 1.168 5.131 ( -0.000 5.873 2.602) 6.423 5.413 ( 0.000 8.695 -5.770) 10.436 5.423 ( 0.000 -4.917 -2.783) 5.650 5.551 ( -0.000 -0.430 2.034) 2.079 5.693 ( 0.000 -0.464 -2.275) 2.322 5.771 ( 0.000 0.468 -0.304) 0.558 5.778 ( -0.000 6.290 2.736) 6.859 6.244 ( 0.000 -4.864 -4.373) 6.541 7.085 ( -0.000 -0.602 5.870) 5.900 7.369 ( 0.000 -7.420 -19.345) 20.720 7.627 ( 0.000 -3.611 -2.330) 4.298 7.979 ( -0.000 10.625 0.198) 10.627 7.992 ( 0.000 -11.289 -2.341) 11.529 8.355 ( -0.000 4.951 1.629) 5.212 8.653 ( -0.000 2.890 2.802) 4.025 9.058 ( 0.000 -6.708 1.551) 6.885 9.381 ( 0.000 -1.971 0.157) 1.977 9.773 ( 0.000 -7.857 -0.428) 7.869 9.847 ( -0.000 8.927 5.365) 10.415 10.227 ( -0.000 4.940 2.546) 5.557 10.513 ( -0.000 -1.725 2.392) 2.949 10.855 ( -0.000 5.632 5.894) 8.152 10.971 ( 0.000 -6.187 -8.756) 10.721 11.125 ( -0.000 3.919 1.100) 4.071 11.262 ( -0.000 2.768 4.120) 4.964 11.464 ( 0.000 6.342 -6.560) 9.125 11.677 ( -0.000 -6.859 3.559) 7.727 11.784 ( 0.000 -5.180 -4.609) 6.934 11.923 ( -0.000 0.707 7.902) 7.934 12.039 ( 0.000 -5.047 -0.490) 5.070 13.125 ( -0.000 2.931 0.748) 3.025 13.381 ( 0.000 -1.748 -10.185) 10.334 13.691 ( -0.000 1.403 3.686) 3.944 13.918 ( -0.000 7.284 3.009) 7.881 14.178 ( 0.000 -3.745 -0.930) 3.859 14.354 ( 0.000 1.776 -1.709) 2.465 14.555 ( 0.000 4.836 -3.143) 5.768 14.746 ( -0.000 -0.701 8.518) 8.547 14.780 ( -0.000 1.879 -0.391) 1.919 15.181 ( -0.000 -10.456 5.584) 11.854 15.535 ( 0.000 -2.148 -1.884) 2.857 15.583 ( -0.000 1.537 5.202) 5.424 15.983 ( -0.000 6.136 7.453) 9.654 16.428 ( 0.000 1.314 -3.624) 3.855 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 1.946 6.502 13.327) 14.956 2.117 ( -0.343 8.329 16.170) 18.192 2.386 ( -17.272 2.193 0.717) 17.425 2.568 ( -17.161 -1.875 -2.176) 17.400 2.945 ( 2.923 -7.131 -6.933) 10.367 3.094 ( 9.657 -3.974 -0.977) 10.488 3.204 ( 12.107 3.209 0.109) 12.525 3.276 ( 2.447 0.643 0.347) 2.554 3.318 ( 0.434 -2.483 -7.532) 7.943 3.512 ( 2.312 -2.010 2.120) 3.726 3.617 ( 1.584 -3.884 -6.096) 7.400 3.846 ( 6.788 13.229 14.483) 20.756 3.927 ( -2.500 7.355 -0.342) 7.776 4.012 ( -10.642 -6.328 -0.908) 12.415 4.068 ( -0.804 1.967 -6.076) 6.437 4.182 ( -6.759 2.820 5.383) 9.090 4.315 ( 1.953 -4.088 -0.615) 4.572 4.418 ( 2.547 -1.396 -0.095) 2.906 4.543 ( -9.766 -4.433 -6.241) 12.408 4.740 ( 3.231 5.216 4.966) 7.893 5.089 ( 0.429 -1.491 0.327) 1.586 5.177 ( -1.365 -3.373 3.146) 4.810 5.291 ( 0.944 2.425 15.968) 16.178 5.386 ( 3.742 0.020 -5.354) 6.532 5.443 ( 1.595 2.695 1.367) 3.417 5.499 ( -3.366 -3.240 -5.627) 7.314 5.671 ( -3.193 7.213 2.653) 8.322 5.795 ( 1.745 3.700 0.553) 4.128 5.983 ( 10.142 1.916 10.572) 14.775 6.159 ( -0.526 -3.838 -2.687) 4.715 7.020 ( -2.251 -6.358 -24.185) 25.108 7.140 ( 1.998 -0.583 1.218) 2.412 7.559 ( 2.583 -3.470 -7.409) 8.579 7.893 ( -0.701 -8.579 1.919) 8.819 8.051 ( 0.112 9.051 -3.577) 9.733 8.430 ( 1.676 3.545 2.979) 4.924 8.724 ( -1.983 2.843 6.941) 7.759 8.991 ( -3.388 -6.085 1.357) 7.095 9.388 ( 3.932 -1.010 -2.094) 4.568 9.682 ( -2.069 -7.349 -1.026) 7.704 9.981 ( -1.036 8.641 5.341) 10.211 10.243 ( -6.323 4.054 2.039) 7.783 10.560 ( 5.041 -2.074 1.124) 5.566 10.793 ( -1.841 -6.918 -6.565) 9.714 10.991 ( 2.765 5.037 3.429) 6.691 11.155 ( -3.290 4.040 0.013) 5.210 11.363 ( 3.471 2.676 3.353) 5.518 11.406 ( 0.405 2.188 -8.214) 8.510 11.621 ( -2.447 -5.539 -1.011) 6.139 11.690 ( -0.499 -3.760 -1.854) 4.222 11.996 ( 0.835 -4.017 0.300) 4.114 12.047 ( 0.586 -0.352 8.831) 8.857 13.183 ( 2.754 2.782 1.423) 4.165 13.268 ( -1.412 0.911 -5.221) 5.485 13.712 ( -3.106 1.434 -0.835) 3.521 14.009 ( 0.484 2.682 3.937) 4.789 14.157 ( 1.020 1.583 -1.933) 2.698 14.371 ( 0.858 4.680 -1.879) 5.115 14.540 ( -1.736 1.732 -1.407) 2.827 14.684 ( -8.724 -1.093 2.854) 9.244 14.933 ( 4.287 0.888 7.028) 8.280 15.083 ( -6.344 -6.938 3.531) 10.043 15.508 ( 1.219 -1.515 -3.095) 3.655 15.651 ( 0.456 0.468 3.775) 3.832 16.094 ( 4.143 -0.215 -2.260) 4.724 16.420 ( -2.235 3.720 3.216) 5.402 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( -13.102 1.397 1.290) 13.240 2.052 ( -15.973 -2.160 -3.011) 16.397 2.190 ( -12.471 3.778 4.100) 13.661 2.546 ( -3.269 9.996 12.118) 16.045 2.846 ( 4.479 -6.585 -4.951) 9.378 3.103 ( 1.413 -8.655 -10.439) 13.634 3.240 ( 5.700 -2.028 1.339) 6.196 3.316 ( 1.789 -0.360 -0.826) 2.003 3.357 ( 0.942 1.050 -3.246) 3.539 3.561 ( -4.247 -1.929 -1.088) 4.790 3.608 ( -1.303 -1.151 0.150) 1.745 3.703 ( 2.162 -1.005 -3.917) 4.585 3.902 ( -5.187 3.254 -2.072) 6.464 3.934 ( -7.428 0.043 -0.126) 7.429 4.031 ( 0.518 1.359 -0.858) 1.689 4.219 ( -8.620 -0.127 0.796) 8.658 4.396 ( 4.082 5.941 5.333) 8.966 4.442 ( 2.285 -0.601 2.110) 3.168 4.512 ( 9.634 2.767 3.708) 10.687 4.926 ( 2.793 6.464 7.731) 10.457 5.106 ( -0.034 -2.145 0.462) 2.195 5.140 ( 2.255 -5.553 2.487) 6.489 5.259 ( -7.115 -6.540 -5.121) 10.937 5.306 ( -1.447 0.336 -6.516) 6.683 5.377 ( 1.541 -0.471 -5.953) 6.167 5.699 ( -1.928 5.607 20.067) 20.925 5.741 ( -1.916 5.097 6.175) 8.233 5.900 ( 7.258 2.630 0.714) 7.753 6.089 ( -2.309 -2.055 -1.628) 3.494 6.332 ( 13.996 1.078 13.786) 19.675 6.656 ( 0.400 -4.456 -23.471) 23.894 7.146 ( 1.790 -0.475 -4.917) 5.254 7.477 ( 1.971 -3.177 -5.878) 6.966 7.881 ( 2.525 -3.699 2.383) 5.073 8.037 ( -2.832 3.726 -3.949) 6.123 8.535 ( 3.720 2.780 2.781) 5.413 8.787 ( -3.858 2.459 4.572) 6.467 8.909 ( -4.051 -2.946 2.192) 5.467 9.422 ( 5.774 -1.149 -3.142) 6.674 9.581 ( -2.043 -4.869 -0.537) 5.307 10.080 ( -2.919 7.218 3.715) 8.627 10.171 ( -9.819 2.387 1.582) 10.228 10.576 ( 1.503 -6.091 -4.165) 7.530 10.725 ( 6.180 -1.875 0.355) 6.468 11.086 ( -6.435 3.680 -1.477) 7.559 11.094 ( -0.295 2.390 1.800) 3.006 11.298 ( -0.702 -3.149 -5.477) 6.357 11.467 ( 2.208 0.407 -0.815) 2.388 11.538 ( -1.915 -0.454 -1.053) 2.232 11.677 ( 2.144 1.162 1.230) 2.731 11.987 ( 0.973 -4.000 0.349) 4.131 12.137 ( 0.364 -0.236 5.110) 5.128 13.232 ( -0.907 1.247 0.122) 1.547 13.285 ( 5.793 1.670 1.581) 6.233 13.592 ( -7.911 0.166 -5.221) 9.480 14.053 ( -3.234 -2.793 4.252) 6.028 14.161 ( 0.630 3.970 -3.614) 5.405 14.404 ( -1.502 9.372 -1.248) 9.573 14.512 ( -0.438 -2.092 0.045) 2.138 14.596 ( -3.497 -3.617 2.144) 5.469 14.909 ( -7.470 -3.589 1.224) 8.377 15.144 ( 2.832 2.859 7.213) 8.259 15.465 ( -0.958 -0.626 -2.393) 2.652 15.677 ( -0.374 -2.783 0.517) 2.856 16.035 ( -2.776 -0.629 -5.517) 6.208 16.498 ( 1.373 2.403 4.205) 5.034 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -23.284 -0.000 0.000) 23.284 1.701 ( -25.799 -0.000 0.000) 25.799 2.202 ( 2.656 0.000 -0.000) 2.656 2.547 ( -13.640 -0.000 0.000) 13.640 2.796 ( -11.412 -0.000 0.000) 11.412 3.001 ( -14.932 -0.000 0.000) 14.932 3.089 ( 8.841 0.000 -0.000) 8.841 3.344 ( 0.669 0.000 -0.000) 0.669 3.415 ( 9.128 0.000 -0.000) 9.128 3.431 ( -7.060 -0.000 0.000) 7.060 3.534 ( -4.412 -0.000 0.000) 4.412 3.839 ( 1.809 0.000 -0.000) 1.809 3.886 ( 4.167 0.000 -0.000) 4.167 3.930 ( 7.791 0.000 -0.000) 7.791 4.080 ( 2.950 0.000 -0.000) 2.950 4.110 ( -2.938 -0.000 0.000) 2.938 4.412 ( -1.830 -0.000 0.000) 1.830 4.532 ( 3.397 0.000 -0.000) 3.397 4.714 ( 6.665 0.000 -0.000) 6.665 4.964 ( -9.639 -0.000 0.000) 9.639 5.090 ( -3.157 -0.000 0.000) 3.157 5.132 ( 3.367 0.000 -0.000) 3.367 5.226 ( 5.986 0.000 -0.000) 5.986 5.253 ( 4.256 0.000 -0.000) 4.256 5.327 ( -2.619 -0.000 0.000) 2.619 5.752 ( -0.574 -0.000 0.000) 0.574 5.836 ( -7.738 -0.000 0.000) 7.738 6.017 ( -3.374 -0.000 0.000) 3.374 6.055 ( 11.113 0.000 -0.000) 11.113 6.510 ( 4.603 0.000 -0.000) 4.603 6.683 ( 15.205 0.000 -0.000) 15.205 7.076 ( -2.127 -0.000 0.000) 2.127 7.450 ( 1.472 0.000 -0.000) 1.472 7.951 ( 6.158 0.000 -0.000) 6.158 7.959 ( -5.519 -0.000 0.000) 5.519 8.630 ( 3.484 0.000 -0.000) 3.484 8.724 ( -7.079 -0.000 0.000) 7.079 8.896 ( 0.221 0.000 -0.000) 0.221 9.439 ( 0.127 0.000 -0.000) 0.127 9.578 ( 5.493 0.000 -0.000) 5.493 10.020 ( -11.573 -0.000 0.000) 11.573 10.101 ( -3.362 -0.000 0.000) 3.362 10.519 ( -0.029 -0.000 0.000) 0.029 10.851 ( 9.276 0.000 -0.000) 9.276 10.940 ( -10.624 -0.000 0.000) 10.624 11.131 ( -0.262 -0.000 0.000) 0.262 11.231 ( -0.314 -0.000 0.000) 0.314 11.471 ( -0.013 -0.000 0.000) 0.013 11.498 ( -2.030 -0.000 0.000) 2.030 11.770 ( 5.198 0.000 -0.000) 5.198 11.952 ( -2.569 -0.000 0.000) 2.569 12.168 ( -0.445 -0.000 0.000) 0.445 13.235 ( -1.206 -0.000 0.000) 1.206 13.415 ( -8.924 -0.000 0.000) 8.924 13.415 ( 9.033 0.000 -0.000) 9.033 13.944 ( -10.047 -0.000 0.000) 10.047 14.189 ( 2.826 0.000 -0.000) 2.826 14.448 ( -0.805 -0.000 0.000) 0.805 14.470 ( -0.821 -0.000 0.000) 0.821 14.596 ( 3.380 0.000 -0.000) 3.380 14.789 ( -7.272 -0.000 0.000) 7.272 15.251 ( 0.855 0.000 -0.000) 0.855 15.423 ( -2.146 -0.000 0.000) 2.146 15.596 ( -6.227 -0.000 0.000) 6.227 15.936 ( -5.301 -0.000 0.000) 5.301 16.572 ( 3.482 0.000 -0.000) 3.482 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -0.000 4.988 8.647) 9.982 2.266 ( -0.000 0.156 1.588) 1.595 2.632 ( -0.000 6.383 11.087) 12.793 2.738 ( 0.000 -4.286 -3.489) 5.527 2.766 ( 0.000 -0.672 -5.974) 6.011 2.974 ( -0.000 -2.018 1.833) 2.727 3.092 ( -0.000 1.933 2.761) 3.371 3.158 ( 0.000 -5.671 -13.188) 14.355 3.287 ( -0.000 1.206 0.619) 1.355 3.430 ( 0.000 -3.182 -3.231) 4.535 3.565 ( -0.000 -0.450 0.459) 0.643 3.986 ( -0.000 6.502 -1.070) 6.589 4.027 ( 0.000 0.555 -2.921) 2.973 4.074 ( -0.000 5.990 9.482) 11.216 4.133 ( 0.000 -3.631 0.375) 3.650 4.161 ( 0.000 -2.067 0.171) 2.074 4.326 ( -0.000 0.030 3.061) 3.061 4.381 ( 0.000 -0.295 -0.115) 0.317 4.512 ( 0.000 -1.988 -5.752) 6.086 4.815 ( -0.000 7.748 4.185) 8.806 5.071 ( -0.000 -2.471 1.353) 2.817 5.175 ( 0.000 -8.644 1.645) 8.799 5.315 ( 0.000 2.532 -1.222) 2.811 5.328 ( 0.000 1.216 -5.486) 5.619 5.438 ( 0.000 -2.846 -5.619) 6.298 5.714 ( -0.000 6.274 26.748) 27.474 5.781 ( -0.000 8.179 2.263) 8.486 5.888 ( -0.000 1.442 6.050) 6.219 5.937 ( -0.000 -1.967 3.376) 3.908 6.110 ( 0.000 -2.005 -1.501) 2.505 6.657 ( 0.000 -6.053 -28.235) 28.877 7.126 ( 0.000 -0.781 -0.094) 0.787 7.439 ( 0.000 -2.085 -5.242) 5.642 7.862 ( 0.000 -4.800 1.626) 5.067 8.080 ( 0.000 5.400 -2.506) 5.953 8.457 ( -0.000 1.586 1.223) 2.003 8.858 ( -0.000 2.845 6.900) 7.464 8.983 ( 0.000 -4.806 1.200) 4.954 9.325 ( 0.000 0.287 -3.094) 3.107 9.634 ( 0.000 -4.608 -0.908) 4.697 10.127 ( -0.000 6.796 5.671) 8.851 10.338 ( -0.000 2.689 0.954) 2.853 10.502 ( 0.000 -3.075 -1.085) 3.261 10.667 ( 0.000 -4.796 -5.714) 7.460 11.056 ( -0.000 3.706 3.649) 5.201 11.240 ( -0.000 5.954 0.016) 5.954 11.310 ( 0.000 -2.549 -5.447) 6.014 11.386 ( -0.000 1.489 1.940) 2.445 11.597 ( 0.000 -4.762 -0.183) 4.765 11.637 ( 0.000 -1.642 -1.443) 2.186 11.941 ( 0.000 -2.641 -1.288) 2.938 12.141 ( -0.000 -0.526 6.199) 6.221 13.195 ( -0.000 1.918 0.756) 2.061 13.239 ( 0.000 1.618 -2.518) 2.993 13.765 ( -0.000 0.502 0.985) 1.106 14.044 ( -0.000 2.294 -0.199) 2.302 14.137 ( 0.000 -0.425 -0.142) 0.448 14.406 ( -0.000 8.530 -0.988) 8.587 14.532 ( 0.000 -3.010 -0.301) 3.025 14.851 ( -0.000 1.557 2.840) 3.238 14.935 ( -0.000 0.634 5.089) 5.128 15.070 ( 0.000 -7.467 -0.567) 7.488 15.474 ( 0.000 -0.204 -0.699) 0.728 15.693 ( -0.000 0.722 1.990) 2.117 16.021 ( 0.000 -1.217 -3.249) 3.469 16.506 ( -0.000 2.713 3.050) 4.082 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( -3.221 -0.000 0.000) 3.221 2.175 ( -9.812 -0.000 0.000) 9.812 2.521 ( -20.708 -0.000 0.000) 20.708 2.708 ( 2.321 0.000 -0.000) 2.321 2.819 ( 4.035 0.000 -0.000) 4.035 2.904 ( -8.771 -0.000 0.000) 8.771 3.081 ( 11.106 0.000 -0.000) 11.106 3.280 ( 10.049 0.000 -0.000) 10.049 3.315 ( 2.201 0.000 -0.000) 2.201 3.444 ( 8.956 0.000 -0.000) 8.956 3.572 ( 0.469 0.000 -0.000) 0.469 3.885 ( -18.730 -0.000 0.000) 18.730 3.970 ( -3.394 -0.000 0.000) 3.394 4.027 ( 0.613 0.000 -0.000) 0.613 4.082 ( -9.852 -0.000 0.000) 9.852 4.336 ( 8.106 0.000 -0.000) 8.106 4.342 ( -5.551 -0.000 0.000) 5.551 4.379 ( 10.175 0.000 -0.000) 10.175 4.458 ( -1.294 -0.000 0.000) 1.294 4.935 ( 5.596 0.000 -0.000) 5.596 5.080 ( 1.305 0.000 -0.000) 1.305 5.155 ( 1.586 0.000 -0.000) 1.586 5.268 ( -4.585 -0.000 0.000) 4.585 5.307 ( -6.609 -0.000 0.000) 6.609 5.329 ( 0.169 0.000 -0.000) 0.169 5.822 ( -2.592 -0.000 0.000) 2.592 5.837 ( 0.406 0.000 -0.000) 0.406 6.048 ( -3.357 -0.000 0.000) 3.357 6.048 ( 0.504 0.000 -0.000) 0.504 6.164 ( 17.035 0.000 -0.000) 17.035 6.380 ( 3.155 0.000 -0.000) 3.155 7.116 ( -0.610 -0.000 0.000) 0.610 7.405 ( 1.204 0.000 -0.000) 1.204 7.855 ( 0.639 0.000 -0.000) 0.639 8.071 ( -2.050 -0.000 0.000) 2.050 8.497 ( 3.401 0.000 -0.000) 3.401 8.896 ( -3.332 -0.000 0.000) 3.332 8.952 ( -1.903 -0.000 0.000) 1.903 9.328 ( 3.260 0.000 -0.000) 3.260 9.590 ( -2.156 -0.000 0.000) 2.156 10.188 ( -2.228 -0.000 0.000) 2.228 10.311 ( -6.010 -0.000 0.000) 6.010 10.485 ( 2.238 0.000 -0.000) 2.238 10.637 ( 3.458 0.000 -0.000) 3.458 11.111 ( 1.145 0.000 -0.000) 1.145 11.211 ( -6.977 -0.000 0.000) 6.977 11.249 ( -0.488 -0.000 0.000) 0.488 11.433 ( 2.581 0.000 -0.000) 2.581 11.558 ( -1.656 -0.000 0.000) 1.656 11.643 ( 2.624 0.000 -0.000) 2.624 11.940 ( 2.238 0.000 -0.000) 2.238 12.172 ( -0.482 -0.000 0.000) 0.482 13.228 ( 2.106 0.000 -0.000) 2.106 13.241 ( 1.554 0.000 -0.000) 1.554 13.699 ( -8.476 -0.000 0.000) 8.476 14.080 ( 2.246 0.000 -0.000) 2.246 14.139 ( 0.671 0.000 -0.000) 0.671 14.456 ( 0.265 0.000 -0.000) 0.265 14.498 ( -0.693 -0.000 0.000) 0.693 14.727 ( -12.177 -0.000 0.000) 12.177 14.989 ( -4.662 -0.000 0.000) 4.662 15.101 ( 9.289 0.000 -0.000) 9.289 15.465 ( -0.694 -0.000 0.000) 0.694 15.693 ( -1.827 -0.000 0.000) 1.827 16.005 ( 1.134 0.000 -0.000) 1.134 16.532 ( -0.566 -0.000 0.000) 0.566 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -0.000 0.000 30.969) 30.969 1.142 ( -0.000 0.000 30.969) 30.969 2.108 ( -0.000 0.000 49.087) 49.087 2.544 ( -0.000 0.000 6.459) 6.459 2.544 ( -0.000 0.000 6.459) 6.459 3.088 ( 0.000 -0.000 -0.653) 0.653 3.215 ( 0.000 -0.000 -1.074) 1.074 3.215 ( 0.000 0.000 -1.074) 1.074 3.366 ( -0.000 0.000 1.040) 1.040 3.366 ( -0.000 0.000 1.040) 1.040 3.428 ( 0.000 -0.000 -1.796) 1.796 3.950 ( 0.000 -0.000 -5.126) 5.126 3.950 ( 0.000 -0.000 -5.126) 5.126 3.954 ( -0.000 0.000 6.214) 6.214 4.299 ( 0.000 -0.000 -25.926) 25.926 4.341 ( 0.000 -0.000 -5.825) 5.825 4.658 ( 0.000 -0.000 -1.415) 1.415 4.658 ( 0.000 0.000 -1.415) 1.415 4.699 ( -0.000 0.000 4.312) 4.312 4.699 ( -0.000 0.000 4.312) 4.312 4.702 ( -0.000 0.000 16.279) 16.279 4.992 ( 0.000 -0.000 -2.240) 2.240 4.992 ( 0.000 -0.000 -2.240) 2.240 5.384 ( 0.000 -0.000 -4.532) 4.532 5.384 ( 0.000 -0.000 -4.532) 4.532 5.488 ( -0.000 0.000 11.204) 11.204 5.675 ( 0.000 -0.000 -5.753) 5.753 5.787 ( 0.000 -0.000 -2.085) 2.085 5.787 ( 0.000 -0.000 -2.085) 2.085 6.412 ( 0.000 -0.000 -6.570) 6.570 6.997 ( -0.000 0.000 9.472) 9.472 7.722 ( -0.000 0.000 1.108) 1.108 7.722 ( -0.000 0.000 1.108) 1.108 7.787 ( 0.000 -0.000 -18.323) 18.323 8.165 ( -0.000 0.000 7.955) 7.955 8.457 ( 0.000 -0.000 -6.715) 6.715 8.457 ( 0.000 -0.000 -6.715) 6.715 9.173 ( -0.000 0.000 3.178) 3.178 9.504 ( -0.000 0.000 5.674) 5.674 9.504 ( -0.000 0.000 5.674) 5.674 10.006 ( -0.000 0.000 1.819) 1.819 10.006 ( -0.000 0.000 1.819) 1.819 10.582 ( -0.000 0.000 5.207) 5.207 10.582 ( -0.000 0.000 5.207) 5.207 11.094 ( 0.000 -0.000 -1.515) 1.515 11.094 ( 0.000 -0.000 -1.515) 1.515 11.291 ( 0.000 -0.000 -2.855) 2.855 11.291 ( 0.000 -0.000 -2.855) 2.855 11.669 ( -0.000 0.000 13.824) 13.824 11.915 ( 0.000 -0.000 -3.268) 3.268 11.915 ( 0.000 -0.000 -3.268) 3.268 12.183 ( 0.000 -0.000 -1.282) 1.282 13.077 ( 0.000 -0.000 -0.895) 0.895 13.617 ( 0.000 -0.000 -15.628) 15.628 13.695 ( -0.000 0.000 1.643) 1.643 13.695 ( -0.000 0.000 1.643) 1.643 14.350 ( 0.000 -0.000 -5.277) 5.277 14.350 ( 0.000 -0.000 -5.277) 5.277 14.412 ( 0.000 -0.000 -0.945) 0.945 14.749 ( -0.000 0.000 2.534) 2.534 14.749 ( -0.000 0.000 2.534) 2.534 15.473 ( -0.000 0.000 6.251) 6.251 15.502 ( -0.000 0.000 13.956) 13.956 15.502 ( -0.000 0.000 13.956) 13.956 15.685 ( 0.000 -0.000 -6.384) 6.384 16.416 ( 0.000 -0.000 -3.698) 3.698 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 1.098 0.634 28.497) 28.525 1.533 ( 0.735 0.424 28.032) 28.045 2.424 ( -10.123 -5.845 5.824) 13.060 2.694 ( -2.071 -1.196 7.079) 7.472 2.846 ( 15.935 9.200 27.874) 33.399 3.088 ( -1.674 -0.966 -4.046) 4.484 3.116 ( 1.504 0.868 6.772) 6.991 3.310 ( 6.253 3.610 -2.006) 7.493 3.334 ( -2.917 -1.684 -0.684) 3.437 3.413 ( 3.072 1.774 1.208) 3.747 3.432 ( 4.033 2.329 -3.500) 5.826 3.800 ( -2.255 -1.302 -8.036) 8.447 3.880 ( -1.699 -0.981 -1.122) 2.260 4.033 ( 1.812 1.046 -21.522) 21.623 4.127 ( 4.132 2.386 3.528) 5.934 4.236 ( -6.071 -3.505 -2.451) 7.426 4.526 ( -7.504 -4.333 1.421) 8.781 4.536 ( -3.556 -2.053 -0.961) 4.217 4.726 ( -7.568 -4.369 1.138) 8.812 4.743 ( -3.991 -2.304 -4.833) 6.678 4.926 ( 1.478 0.853 17.838) 17.919 4.990 ( 7.113 4.106 5.545) 9.909 5.108 ( 7.442 4.297 -1.941) 8.810 5.260 ( -1.526 -0.881 -1.317) 2.200 5.458 ( 6.487 3.745 -6.319) 9.799 5.609 ( 0.235 0.136 -3.173) 3.184 5.677 ( 4.144 2.393 6.012) 7.684 5.718 ( -2.960 -1.709 -3.507) 4.897 5.763 ( 0.609 0.352 1.972) 2.094 6.314 ( -1.439 -0.831 -6.253) 6.470 7.097 ( 0.816 0.471 5.874) 5.949 7.467 ( -5.555 -3.207 -21.025) 21.981 7.719 ( 2.810 1.622 -4.616) 5.642 7.784 ( 3.697 2.135 -1.199) 4.435 8.234 ( -8.105 -4.679 -3.974) 10.168 8.271 ( 0.420 0.242 8.506) 8.520 8.534 ( 5.019 2.898 -1.027) 5.886 9.158 ( -4.584 -2.646 1.905) 5.625 9.510 ( -0.802 -0.463 2.617) 2.776 9.654 ( 3.284 1.896 6.394) 7.434 9.936 ( -4.362 -2.519 -0.280) 5.045 10.078 ( -0.003 -0.001 2.958) 2.958 10.590 ( -0.260 -0.150 3.669) 3.682 10.745 ( 5.638 3.255 5.098) 8.268 11.021 ( -2.437 -1.407 -3.083) 4.175 11.103 ( 2.728 1.575 -7.798) 8.410 11.235 ( -0.197 -0.114 4.247) 4.253 11.347 ( 3.878 2.239 -2.482) 5.120 11.795 ( -3.705 -2.139 6.784) 8.020 11.823 ( -3.798 -2.193 -1.007) 4.500 11.931 ( 2.806 1.620 2.056) 3.837 12.127 ( -3.113 -1.797 -1.087) 3.756 13.088 ( 2.065 1.192 0.418) 2.421 13.398 ( -2.592 -1.497 -13.467) 13.795 13.677 ( -0.618 -0.357 0.189) 0.739 13.804 ( 4.871 2.812 4.362) 7.118 14.213 ( -2.813 -1.624 -6.099) 6.910 14.363 ( 3.407 1.967 -4.782) 6.192 14.430 ( 1.862 1.075 -0.015) 2.150 14.715 ( -6.085 -3.513 4.365) 8.272 14.851 ( 1.762 1.017 8.791) 9.023 15.335 ( -17.303 -9.990 11.033) 22.824 15.557 ( 1.466 0.847 5.417) 5.675 15.627 ( 0.167 0.096 -5.398) 5.401 15.894 ( 11.091 6.403 12.897) 18.175 16.368 ( 0.082 0.048 -7.084) 7.085 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( -0.883 -0.510 22.481) 22.504 1.834 ( -2.615 -1.510 20.508) 20.729 2.235 ( -10.228 -5.905 2.265) 12.026 2.469 ( -16.315 -9.420 -4.621) 19.398 3.141 ( 5.181 2.991 1.354) 6.134 3.182 ( -0.142 -0.082 -1.055) 1.068 3.261 ( 6.012 3.471 -0.753) 6.982 3.335 ( 3.838 2.216 -1.279) 4.612 3.445 ( 5.093 2.940 -2.253) 6.297 3.495 ( 4.801 2.772 -1.950) 5.877 3.612 ( 8.229 4.751 14.719) 17.519 3.704 ( 0.662 0.382 -7.319) 7.359 3.826 ( -0.547 -0.316 -12.604) 12.620 3.929 ( 8.256 4.767 6.980) 11.815 4.047 ( -11.118 -6.419 -4.050) 13.462 4.132 ( -5.556 -3.208 2.342) 6.830 4.314 ( -13.569 -7.834 -4.818) 16.392 4.486 ( -4.398 -2.539 1.022) 5.181 4.565 ( -3.322 -1.918 -0.285) 3.847 4.669 ( 2.836 1.637 3.138) 4.535 5.156 ( 6.707 3.872 6.795) 10.303 5.206 ( 2.563 1.480 -1.011) 3.128 5.271 ( 2.371 1.369 20.559) 20.740 5.281 ( 4.106 2.370 -0.222) 4.746 5.459 ( 2.020 1.166 -6.728) 7.121 5.502 ( -5.884 -3.397 -6.924) 9.701 5.598 ( -3.978 -2.297 -3.234) 5.618 5.732 ( 6.332 3.656 -0.566) 7.333 6.040 ( 9.413 5.435 15.140) 18.638 6.212 ( -2.424 -1.399 -4.633) 5.412 7.086 ( -5.031 -2.905 -23.974) 24.668 7.167 ( 1.818 1.049 0.980) 2.317 7.689 ( 3.205 1.851 -11.480) 12.062 7.843 ( 3.260 1.882 -0.775) 3.844 8.079 ( -4.987 -2.879 0.778) 5.811 8.378 ( 0.579 0.334 7.436) 7.466 8.624 ( 2.755 1.590 3.298) 4.582 9.053 ( -7.221 -4.169 0.832) 8.380 9.529 ( 1.704 0.984 -0.889) 2.159 9.783 ( 1.913 1.104 6.564) 6.926 9.832 ( -4.949 -2.858 -1.520) 5.914 10.068 ( -4.643 -2.680 3.320) 6.306 10.665 ( 3.913 2.259 2.289) 5.065 10.903 ( 3.745 2.162 3.878) 5.809 10.925 ( -2.150 -1.241 -3.905) 4.627 11.026 ( -0.161 -0.093 -8.026) 8.028 11.354 ( 5.272 3.044 4.803) 7.755 11.366 ( 1.848 1.067 -3.618) 4.200 11.681 ( -5.591 -3.228 -6.285) 9.009 11.744 ( -4.453 -2.571 0.212) 5.147 12.044 ( -0.511 -0.295 8.444) 8.465 12.089 ( -0.022 -0.013 1.668) 1.669 13.175 ( 4.727 2.729 2.410) 5.966 13.236 ( -1.110 -0.641 -6.454) 6.580 13.645 ( -1.664 -0.961 -3.296) 3.816 13.973 ( 5.415 3.126 5.522) 8.342 14.103 ( -0.774 -0.447 -5.449) 5.522 14.332 ( -1.945 -1.123 -3.895) 4.497 14.478 ( 2.028 1.171 1.276) 2.667 14.646 ( -4.723 -2.727 3.337) 6.393 15.001 ( 0.277 0.160 11.862) 11.867 15.136 ( -14.787 -8.538 8.599) 19.118 15.553 ( -1.039 -0.600 -5.250) 5.386 15.662 ( 2.840 1.640 4.916) 5.909 16.226 ( 8.806 5.084 9.143) 13.674 16.226 ( -4.039 -2.332 -10.075) 11.102 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( -19.309 -11.148 3.906) 22.635 1.838 ( -18.849 -10.882 6.789) 22.799 2.227 ( -2.332 -1.346 3.009) 4.038 2.291 ( 3.080 1.778 12.443) 12.942 3.053 ( -5.555 -3.207 -4.601) 7.894 3.239 ( -15.888 -9.173 -7.581) 19.851 3.247 ( 2.846 1.643 1.968) 3.831 3.321 ( -0.138 -0.080 -6.668) 6.670 3.455 ( 3.288 1.898 -4.472) 5.867 3.526 ( 2.599 1.500 -3.294) 4.456 3.613 ( -13.051 -7.535 -6.466) 16.398 3.722 ( 9.740 5.624 -4.174) 11.997 3.820 ( 2.435 1.406 -0.253) 2.824 3.831 ( 5.458 3.151 5.155) 8.142 4.035 ( -2.317 -1.338 0.685) 2.761 4.119 ( -3.284 -1.896 -1.117) 3.953 4.293 ( 5.372 3.102 9.026) 10.952 4.468 ( 3.214 1.855 4.528) 5.854 4.580 ( -0.540 -0.312 7.291) 7.317 4.824 ( 7.189 4.150 3.374) 8.960 5.200 ( -1.344 -0.776 0.111) 1.555 5.236 ( -9.755 -5.632 -6.742) 13.127 5.313 ( 0.341 0.197 -1.367) 1.423 5.382 ( -2.085 -1.204 -6.001) 6.467 5.406 ( 0.908 0.524 6.339) 6.425 5.406 ( 7.610 4.394 -2.746) 9.206 5.665 ( -0.107 -0.062 18.870) 18.870 5.911 ( 10.612 6.127 0.703) 12.273 6.101 ( -4.028 -2.325 -3.328) 5.719 6.426 ( 9.557 5.518 17.161) 20.403 6.723 ( -1.896 -1.095 -22.635) 22.741 7.172 ( 1.509 0.872 -6.570) 6.797 7.579 ( 0.138 0.080 -10.214) 10.215 7.883 ( 0.918 0.530 0.204) 1.079 8.048 ( 0.698 0.403 -0.535) 0.968 8.472 ( 0.026 0.015 7.364) 7.364 8.727 ( 3.523 2.034 3.845) 5.598 8.907 ( -7.604 -4.390 -0.481) 8.794 9.553 ( 2.863 1.653 -3.291) 4.665 9.717 ( -3.999 -2.309 -1.897) 4.992 9.890 ( 0.965 0.557 6.420) 6.516 9.991 ( -6.833 -3.945 3.406) 8.594 10.770 ( 3.339 1.928 0.236) 3.862 10.813 ( -4.516 -2.607 -1.558) 5.442 10.917 ( -0.496 -0.286 -6.640) 6.665 11.016 ( 3.134 1.809 1.657) 3.980 11.355 ( 0.987 0.570 -1.710) 2.055 11.454 ( -3.473 -2.005 -5.911) 7.143 11.557 ( 5.124 2.958 2.321) 6.356 11.645 ( -4.842 -2.796 -0.673) 5.632 12.074 ( -3.318 -1.916 2.638) 4.652 12.147 ( 1.991 1.150 2.089) 3.106 13.198 ( -0.270 -0.156 1.443) 1.476 13.318 ( 6.190 3.574 3.063) 7.776 13.516 ( -4.890 -2.823 -6.628) 8.707 14.062 ( 2.440 1.409 -4.491) 5.302 14.081 ( -4.684 -2.704 4.152) 6.818 14.243 ( 1.462 0.844 -2.030) 2.640 14.532 ( 1.203 0.695 1.940) 2.386 14.628 ( -0.157 -0.090 1.474) 1.485 14.958 ( -12.237 -7.065 5.948) 15.331 15.134 ( -1.943 -1.122 12.675) 12.872 15.469 ( -1.666 -0.962 -3.818) 4.276 15.776 ( 2.424 1.399 4.699) 5.470 15.966 ( -8.385 -4.841 -12.635) 15.918 16.455 ( 6.273 3.622 4.276) 8.411 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -22.317 -12.885 5.573) 26.365 1.464 ( -23.526 -13.583 5.725) 27.762 2.245 ( -5.364 -3.097 1.298) 6.328 2.463 ( 0.334 0.193 7.360) 7.370 2.528 ( -29.022 -16.756 -3.228) 33.667 3.052 ( -1.921 -1.109 1.427) 2.638 3.222 ( -0.509 -0.294 -2.284) 2.359 3.312 ( 1.971 1.138 -0.290) 2.294 3.349 ( -4.355 -2.514 -6.912) 8.548 3.483 ( 0.750 0.433 -0.326) 0.925 3.514 ( -0.723 -0.417 -3.826) 3.916 3.859 ( 2.559 1.477 0.454) 2.989 3.909 ( 2.698 1.558 -2.157) 3.790 3.913 ( 5.559 3.209 1.290) 6.547 4.115 ( 2.629 1.518 1.347) 3.321 4.138 ( 7.489 4.324 3.950) 9.507 4.372 ( 0.654 0.378 3.897) 3.969 4.593 ( 3.228 1.864 -2.743) 4.627 4.686 ( -0.243 -0.140 8.583) 8.587 4.959 ( -8.523 -4.920 -6.275) 11.671 4.998 ( 4.682 2.703 1.597) 5.637 5.180 ( -1.586 -0.916 1.683) 2.487 5.222 ( -2.495 -1.440 -2.025) 3.521 5.275 ( -1.206 -0.696 -4.142) 4.369 5.535 ( 8.065 4.657 -2.352) 9.606 5.555 ( 3.010 1.738 5.303) 6.341 5.781 ( -4.630 -2.673 4.405) 6.927 5.982 ( -4.046 -2.336 -2.455) 5.278 6.135 ( 11.172 6.450 -0.319) 12.904 6.553 ( 2.940 1.698 -4.292) 5.472 6.797 ( 10.750 6.206 2.495) 12.661 7.065 ( -2.600 -1.501 -2.117) 3.674 7.494 ( 0.652 0.377 -3.852) 3.925 7.878 ( -3.304 -1.908 2.692) 4.670 8.063 ( 2.330 1.345 -2.548) 3.706 8.564 ( 1.423 0.821 5.775) 6.005 8.745 ( -6.297 -3.636 -3.781) 8.196 8.854 ( 5.169 2.985 2.715) 6.557 9.507 ( -3.484 -2.012 -3.921) 5.618 9.688 ( 3.840 2.217 -1.827) 4.796 9.870 ( -7.641 -4.411 2.172) 9.086 9.998 ( 0.733 0.423 6.848) 6.900 10.683 ( -5.101 -2.945 -6.403) 8.700 10.716 ( -4.965 -2.866 1.195) 5.856 10.969 ( 6.257 3.612 1.386) 7.357 11.069 ( 0.764 0.441 1.110) 1.418 11.306 ( -3.028 -1.748 -4.366) 5.594 11.378 ( 1.494 0.862 1.330) 2.178 11.556 ( -4.044 -2.335 0.938) 4.763 11.720 ( 6.564 3.790 1.539) 7.734 12.000 ( -4.102 -2.368 -0.678) 4.785 12.157 ( -1.420 -0.820 -2.737) 3.191 13.216 ( -1.364 -0.788 0.934) 1.831 13.343 ( -6.150 -3.551 0.202) 7.105 13.486 ( 7.435 4.292 2.413) 8.917 13.942 ( -8.324 -4.806 0.710) 9.638 14.080 ( 4.902 2.830 -4.596) 7.291 14.319 ( 3.446 1.989 0.683) 4.037 14.565 ( -0.327 -0.189 1.885) 1.923 14.667 ( 2.035 1.175 0.333) 2.374 14.811 ( -7.726 -4.461 4.501) 9.993 15.229 ( -3.842 -2.218 12.541) 13.303 15.404 ( -2.082 -1.202 -0.649) 2.490 15.602 ( -11.723 -6.768 -14.003) 19.476 15.851 ( -0.089 -0.051 3.169) 3.171 16.584 ( 4.570 2.638 -0.307) 5.286 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -25.555 -14.754 2.239) 29.593 1.035 ( -21.151 -12.212 14.761) 28.537 1.822 ( -34.228 -19.761 25.558) 47.066 2.399 ( 0.477 0.276 5.214) 5.243 2.475 ( -3.196 -1.845 1.874) 4.139 3.053 ( 0.692 0.400 0.109) 0.807 3.249 ( 0.134 0.077 -3.865) 3.868 3.262 ( 2.651 1.530 3.039) 4.313 3.341 ( 1.245 0.719 -0.622) 1.567 3.431 ( -1.937 -1.119 -4.156) 4.720 3.447 ( -3.785 -2.186 1.074) 4.501 3.878 ( -1.160 -0.670 1.140) 1.759 3.964 ( 5.622 3.246 -3.248) 7.259 4.032 ( 1.465 0.846 7.423) 7.613 4.211 ( 5.053 2.917 0.744) 5.882 4.304 ( 4.786 2.763 2.897) 6.240 4.466 ( 7.111 4.106 -4.271) 9.256 4.563 ( 0.508 0.293 -3.071) 3.127 4.654 ( -4.648 -2.683 -2.544) 5.939 4.851 ( -3.303 -1.907 4.336) 5.775 4.949 ( -4.528 -2.614 -6.444) 8.298 5.145 ( -5.238 -3.024 -1.046) 6.138 5.179 ( -0.736 -0.425 1.236) 1.500 5.308 ( 6.021 3.476 -2.129) 7.272 5.556 ( -4.067 -2.348 -1.312) 4.876 5.651 ( 6.635 3.831 -3.507) 8.426 5.739 ( 2.213 1.278 -2.401) 3.506 5.880 ( -3.758 -2.170 -1.908) 4.741 6.284 ( 5.262 3.038 -13.360) 14.677 6.517 ( -5.952 -3.437 -30.100) 30.874 6.679 ( 2.449 1.414 11.517) 11.859 7.398 ( 11.385 6.573 24.041) 27.401 7.527 ( 3.676 2.122 2.691) 5.026 7.825 ( -6.132 -3.541 4.529) 8.405 8.073 ( 0.507 0.293 -0.509) 0.775 8.574 ( -2.752 -1.589 -9.088) 9.628 8.654 ( 2.013 1.162 1.915) 3.011 8.987 ( 5.072 2.928 2.053) 6.206 9.387 ( -3.356 -1.938 -2.142) 4.428 9.730 ( -8.409 -4.855 0.898) 9.751 9.778 ( 6.185 3.571 -0.819) 7.188 10.086 ( -0.185 -0.107 4.763) 4.768 10.515 ( -4.179 -2.413 -3.802) 6.143 10.648 ( -5.136 -2.965 4.052) 7.183 11.082 ( -0.271 -0.157 0.650) 0.722 11.106 ( 3.381 1.952 2.608) 4.695 11.247 ( 1.512 0.873 -2.834) 3.329 11.433 ( 0.680 0.392 3.711) 3.793 11.509 ( -3.459 -1.997 2.848) 4.905 11.822 ( 3.112 1.797 2.535) 4.398 11.980 ( 1.568 0.905 3.284) 3.750 12.038 ( -3.731 -2.154 -6.334) 7.660 13.130 ( -2.885 -1.666 -2.618) 4.237 13.363 ( -1.970 -1.138 14.143) 14.325 13.657 ( 7.863 4.540 -0.435) 9.090 13.813 ( -5.149 -2.973 -0.169) 5.948 14.159 ( 7.834 4.523 -1.810) 9.225 14.367 ( 1.295 0.748 0.137) 1.502 14.566 ( -1.440 -0.831 1.757) 2.419 14.622 ( -4.783 -2.761 -0.646) 5.561 14.867 ( 5.829 3.365 4.901) 8.326 15.189 ( -12.292 -7.097 -12.384) 18.837 15.291 ( -5.418 -3.128 13.464) 14.847 15.384 ( -2.158 -1.246 3.569) 4.353 15.845 ( -2.180 -1.259 -0.085) 2.519 16.625 ( 2.352 1.358 -4.879) 5.584 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( -0.000 -8.118 26.713) 27.920 1.937 ( -0.000 5.465 26.862) 27.412 2.602 ( -0.000 -5.216 4.436) 6.847 2.742 ( -0.000 1.326 7.657) 7.771 2.993 ( -0.000 5.181 4.272) 6.715 3.047 ( 0.000 -8.460 -11.684) 14.426 3.132 ( 0.000 -0.459 -1.898) 1.952 3.322 ( -0.000 0.511 10.911) 10.923 3.351 ( 0.000 0.439 -2.383) 2.423 3.375 ( -0.000 4.403 13.856) 14.539 3.436 ( -0.000 7.948 -2.044) 8.206 3.722 ( 0.000 -3.649 -15.316) 15.744 3.733 ( 0.000 2.946 -5.929) 6.621 3.960 ( 0.000 9.123 -6.990) 11.493 4.176 ( -0.000 3.517 6.697) 7.565 4.255 ( 0.000 -4.744 1.093) 4.869 4.483 ( 0.000 -5.879 -2.676) 6.459 4.506 ( 0.000 -11.245 1.237) 11.313 4.729 ( 0.000 -0.652 -10.503) 10.523 4.748 ( 0.000 -7.773 2.490) 8.162 5.007 ( -0.000 10.575 2.190) 10.799 5.064 ( -0.000 5.363 -0.193) 5.366 5.252 ( -0.000 1.126 25.859) 25.884 5.271 ( -0.000 1.503 1.152) 1.893 5.375 ( 0.000 3.197 -4.227) 5.300 5.539 ( 0.000 3.420 -5.385) 6.379 5.661 ( 0.000 -4.521 -5.057) 6.783 5.750 ( 0.000 1.684 -1.411) 2.197 5.810 ( -0.000 2.298 11.629) 11.853 6.235 ( 0.000 -1.457 -5.927) 6.103 7.142 ( -0.000 -0.314 2.823) 2.840 7.178 ( 0.000 -3.811 -27.201) 27.466 7.613 ( 0.000 -2.847 -6.482) 7.080 7.791 ( -0.000 9.045 -2.462) 9.374 8.177 ( 0.000 -11.831 -0.707) 11.852 8.393 ( -0.000 -0.401 8.572) 8.581 8.553 ( -0.000 10.186 0.714) 10.211 9.173 ( 0.000 -4.797 0.275) 4.805 9.504 ( -0.000 -8.240 3.790) 9.070 9.770 ( -0.000 8.372 6.259) 10.453 9.908 ( 0.000 -8.258 -0.333) 8.264 10.147 ( -0.000 6.568 1.183) 6.674 10.606 ( -0.000 -4.472 2.986) 5.377 10.804 ( -0.000 6.962 3.613) 7.843 10.949 ( 0.000 -3.768 -8.342) 9.154 11.036 ( 0.000 4.656 -3.691) 5.942 11.288 ( -0.000 0.660 4.493) 4.541 11.329 ( -0.000 2.771 -0.941) 2.927 11.795 ( 0.000 -3.402 -4.899) 5.965 11.801 ( 0.000 -4.100 -0.354) 4.115 12.043 ( -0.000 0.315 12.266) 12.270 12.096 ( 0.000 -3.304 -2.962) 4.437 13.090 ( -0.000 2.305 0.901) 2.475 13.250 ( 0.000 0.851 -11.271) 11.303 13.714 ( -0.000 -0.111 2.815) 2.817 13.836 ( -0.000 5.962 2.755) 6.568 14.163 ( 0.000 -2.005 -4.829) 5.229 14.285 ( 0.000 2.412 -4.163) 4.812 14.456 ( -0.000 3.749 1.391) 3.999 14.838 ( -0.000 -3.586 7.237) 8.077 14.927 ( -0.000 -2.399 11.800) 12.041 15.518 ( -0.000 -16.533 8.100) 18.411 15.522 ( 0.000 -0.988 -4.503) 4.610 15.609 ( -0.000 1.385 3.446) 3.713 15.983 ( -0.000 6.589 8.201) 10.520 16.308 ( 0.000 4.637 -6.649) 8.106 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 0.405 -10.169 20.516) 22.902 2.256 ( -3.230 3.460 21.769) 22.277 2.426 ( -17.199 -3.752 3.600) 17.968 2.605 ( -17.592 -6.226 -2.466) 18.824 3.014 ( 9.111 -4.023 -0.872) 9.997 3.140 ( 7.845 -5.545 -2.504) 9.928 3.171 ( 7.768 5.079 2.668) 9.657 3.266 ( -0.098 -2.634 -3.239) 4.176 3.306 ( 2.626 -4.403 -3.675) 6.308 3.496 ( 1.604 7.719 -2.071) 8.152 3.551 ( 3.569 -3.304 -9.267) 10.465 3.704 ( -0.232 8.905 0.156) 8.910 3.821 ( 2.186 11.238 7.683) 13.788 3.955 ( 3.748 8.014 0.248) 8.851 4.136 ( -6.523 -7.062 1.449) 9.722 4.223 ( -12.319 -3.337 1.838) 12.895 4.380 ( -1.919 -3.453 -2.456) 4.652 4.465 ( -2.791 -2.266 -5.393) 6.482 4.536 ( 2.002 -4.100 -0.272) 4.571 4.739 ( -0.120 0.374 4.362) 4.379 5.083 ( 3.318 1.769 0.345) 3.776 5.183 ( 3.202 3.288 1.585) 4.856 5.284 ( 1.778 4.349 -2.152) 5.168 5.353 ( 1.890 -0.970 -5.374) 5.779 5.498 ( -3.828 -0.521 -7.886) 8.782 5.530 ( -3.833 3.710 4.624) 7.060 5.638 ( 2.839 0.416 18.874) 19.090 5.742 ( -1.891 4.409 5.551) 7.337 6.061 ( 11.839 3.137 8.589) 14.959 6.161 ( 0.004 -1.046 -3.963) 4.099 6.785 ( -1.712 -4.024 -28.536) 28.869 7.156 ( 0.073 -0.907 -0.110) 0.917 7.524 ( 1.994 -3.053 -6.519) 7.470 7.858 ( 0.689 8.995 -0.828) 9.059 8.062 ( -1.029 -9.139 -1.114) 9.264 8.475 ( -0.619 -0.366 7.087) 7.124 8.668 ( 1.524 8.355 1.650) 8.652 9.093 ( -3.723 -5.518 -1.099) 6.747 9.482 ( 0.983 -7.768 2.911) 8.354 9.810 ( -2.093 -8.387 -0.984) 8.700 9.912 ( -1.128 7.678 6.691) 10.246 10.183 ( -4.162 4.944 1.076) 6.551 10.622 ( 3.608 -3.072 1.106) 4.866 10.821 ( 1.329 -5.934 -7.058) 9.317 10.915 ( 2.152 6.739 1.123) 7.163 11.026 ( -2.400 7.028 -3.480) 8.201 11.336 ( 0.029 0.203 -0.261) 0.332 11.374 ( 2.866 1.702 4.440) 5.552 11.660 ( -5.366 -4.008 -4.528) 8.085 11.753 ( -1.259 -4.277 -1.016) 4.572 12.050 ( 2.678 -2.772 -2.045) 4.363 12.144 ( -0.883 -0.238 4.800) 4.886 13.157 ( 3.459 2.697 1.878) 4.772 13.182 ( 0.785 2.385 -2.686) 3.677 13.695 ( -6.128 0.252 1.139) 6.238 13.974 ( 5.673 5.206 3.245) 8.356 14.077 ( -2.127 1.043 -4.273) 4.886 14.282 ( 1.573 1.867 -3.651) 4.391 14.512 ( -0.109 2.138 3.333) 3.961 14.796 ( -9.703 -4.982 7.327) 13.139 15.104 ( 4.292 -3.949 12.779) 14.047 15.338 ( -11.052 -12.706 5.493) 17.713 15.494 ( 0.352 -2.161 -3.161) 3.845 15.675 ( 2.600 1.264 2.460) 3.796 16.074 ( 3.045 -2.739 -5.922) 7.200 16.326 ( 0.142 10.139 1.620) 10.269 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( -15.819 -11.431 8.240) 21.185 2.160 ( -19.216 -9.405 3.172) 21.628 2.279 ( -6.479 -3.871 10.195) 12.685 2.558 ( -6.611 7.311 14.994) 17.944 2.973 ( 1.897 -11.288 -0.928) 11.484 3.130 ( 4.279 -9.111 -10.112) 14.268 3.245 ( 7.966 1.217 -2.452) 8.423 3.284 ( -0.998 2.019 -1.887) 2.939 3.325 ( 0.986 -0.628 -1.227) 1.694 3.519 ( -1.492 4.738 -4.125) 6.457 3.610 ( 10.803 4.882 1.019) 11.899 3.700 ( -8.990 -5.235 -0.191) 10.405 3.819 ( -8.339 0.522 -2.712) 8.784 3.896 ( -4.502 5.090 0.949) 6.861 4.023 ( -0.680 -2.471 -1.165) 2.815 4.213 ( -8.524 1.907 -0.679) 8.761 4.327 ( 8.337 8.922 3.822) 12.795 4.490 ( 0.908 -1.817 2.302) 3.070 4.584 ( 7.568 -4.649 4.902) 10.145 4.856 ( 1.521 8.693 4.031) 9.702 5.146 ( 6.890 -4.757 -2.743) 8.810 5.214 ( -5.445 -0.252 -5.330) 7.624 5.241 ( 1.360 -3.665 -0.321) 3.922 5.303 ( -2.297 -3.345 -8.178) 9.130 5.334 ( 0.305 0.315 1.533) 1.594 5.571 ( -3.125 13.136 0.642) 13.517 5.826 ( 7.592 4.846 1.543) 9.138 5.957 ( -3.976 0.154 17.099) 17.556 6.072 ( -2.468 -1.973 -6.933) 7.619 6.390 ( 15.762 4.049 1.628) 16.355 6.463 ( 2.783 -1.057 -13.126) 13.459 7.126 ( -1.369 -1.389 -0.627) 2.049 7.465 ( 1.531 -2.259 -3.446) 4.396 7.929 ( -0.483 3.780 2.650) 4.642 7.983 ( 1.414 -3.838 -2.688) 4.895 8.546 ( 0.679 1.465 3.755) 4.088 8.762 ( 0.981 4.757 1.508) 5.086 8.953 ( -5.865 -4.444 -3.054) 7.967 9.478 ( 2.283 -5.238 1.774) 5.983 9.691 ( -2.383 -7.895 -1.034) 8.312 10.024 ( -2.698 5.984 6.617) 9.320 10.137 ( -8.010 3.002 1.177) 8.634 10.647 ( 3.907 -6.927 -3.234) 8.585 10.760 ( 5.614 -2.643 -1.739) 6.444 10.945 ( -5.082 7.734 -3.332) 9.836 11.051 ( 0.684 4.816 1.928) 5.233 11.327 ( -0.360 -2.542 0.674) 2.654 11.449 ( -2.089 -0.481 -1.188) 2.451 11.542 ( 0.971 0.413 1.086) 1.514 11.682 ( -2.318 -1.354 -0.385) 2.712 12.049 ( 2.599 -4.171 -2.881) 5.696 12.148 ( -0.292 1.679 -1.714) 2.416 13.218 ( 1.012 1.501 1.959) 2.668 13.275 ( 5.963 2.166 1.710) 6.571 13.578 ( -9.253 -1.617 1.245) 9.475 14.022 ( -0.937 2.521 -4.196) 4.984 14.134 ( 3.831 1.963 3.724) 5.692 14.248 ( -2.949 4.471 -3.118) 6.198 14.562 ( -0.304 -1.465 4.879) 5.103 14.699 ( -6.749 -3.861 4.641) 9.055 15.106 ( -10.345 -12.714 3.599) 16.782 15.276 ( 1.453 -3.550 10.509) 11.188 15.451 ( -1.039 -0.182 -1.016) 1.464 15.733 ( 2.343 -4.575 -1.376) 5.321 15.950 ( -4.543 2.735 -5.965) 7.981 16.448 ( 3.312 5.927 0.186) 6.792 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( -21.469 -10.647 9.708) 25.856 1.806 ( -25.199 -8.631 4.329) 26.985 2.311 ( 0.466 -6.717 7.112) 9.793 2.606 ( -8.873 -1.610 6.578) 11.162 2.842 ( -13.243 -3.352 3.097) 14.007 3.054 ( -5.239 -8.187 -2.611) 10.064 3.134 ( 4.403 -1.766 3.684) 6.006 3.324 ( -0.084 2.351 -0.518) 2.409 3.385 ( -0.597 2.876 -0.672) 3.013 3.426 ( -4.577 -1.755 -2.405) 5.460 3.481 ( -2.415 3.677 -3.494) 5.618 3.833 ( 8.219 5.525 0.209) 9.906 3.869 ( 2.924 -1.446 2.172) 3.919 3.900 ( 1.975 1.631 0.636) 2.639 4.061 ( 6.619 2.568 -0.968) 7.165 4.136 ( -3.035 -0.255 2.124) 3.714 4.417 ( -1.266 0.887 -0.237) 1.564 4.532 ( 2.235 -1.020 -0.333) 2.479 4.750 ( 7.441 -1.983 4.422) 8.880 4.945 ( -8.094 -0.129 -4.190) 9.115 5.019 ( 0.070 6.442 -1.325) 6.578 5.123 ( 2.378 -1.629 -9.498) 9.926 5.152 ( 2.471 -3.719 -4.584) 6.399 5.349 ( 0.571 -0.322 4.295) 4.345 5.366 ( 1.407 -2.028 6.131) 6.609 5.650 ( 0.081 9.994 -1.173) 10.063 5.792 ( -5.080 -5.041 -13.543) 15.318 5.992 ( -1.601 1.255 -1.692) 2.646 6.011 ( 8.291 3.748 -0.979) 9.152 6.511 ( 7.970 0.455 -18.313) 19.977 6.594 ( 3.032 2.776 14.556) 15.125 7.175 ( 3.646 1.240 10.734) 11.404 7.457 ( 1.111 -0.184 1.043) 1.535 7.950 ( 5.474 -2.189 -4.504) 7.420 7.990 ( -4.025 1.027 6.838) 8.001 8.604 ( 1.532 3.046 -0.339) 3.427 8.745 ( -6.944 -4.625 -3.924) 9.220 8.854 ( 2.562 2.737 -0.532) 3.786 9.479 ( -0.716 -3.751 0.339) 3.834 9.617 ( 2.375 -3.575 -0.187) 4.296 10.013 ( -10.196 0.753 0.833) 10.258 10.110 ( -2.468 2.175 5.341) 6.272 10.571 ( 0.612 -6.844 -2.517) 7.318 10.840 ( 3.085 0.676 -2.450) 3.997 10.901 ( -1.926 4.523 2.518) 5.523 11.115 ( -0.187 2.647 1.937) 3.286 11.286 ( -2.207 -3.885 1.451) 4.698 11.419 ( -0.812 3.398 1.120) 3.669 11.570 ( -0.027 -3.811 1.943) 4.277 11.715 ( 3.148 5.192 0.484) 6.091 11.977 ( -0.668 -3.743 -3.298) 5.033 12.119 ( -0.305 1.196 -5.943) 6.070 13.224 ( -2.371 -0.672 -1.281) 2.778 13.402 ( 7.637 1.173 -0.273) 7.731 13.497 ( -6.347 -1.018 8.786) 10.887 13.953 ( -2.915 -2.853 -2.844) 4.973 14.139 ( -5.430 5.511 1.050) 7.807 14.307 ( 3.196 5.149 0.660) 6.096 14.592 ( -0.216 -4.010 4.171) 5.790 14.656 ( -0.366 -2.626 1.380) 2.989 14.896 ( -8.184 -9.540 1.562) 12.666 15.340 ( -0.161 -7.477 1.621) 7.652 15.438 ( -1.711 -0.147 2.331) 2.896 15.575 ( -7.313 -0.767 -5.067) 8.930 15.934 ( -3.558 2.505 4.278) 6.102 16.516 ( 4.052 3.095 -4.033) 6.501 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -26.293 -8.325 3.817) 27.842 1.442 ( -20.119 -8.637 16.636) 27.498 2.349 ( 2.731 -8.128 5.018) 9.935 2.544 ( -5.461 -3.323 7.169) 9.605 2.641 ( -25.469 -2.584 23.512) 34.759 3.029 ( 2.098 -1.502 1.770) 3.128 3.193 ( -0.457 -0.528 -1.193) 1.383 3.309 ( -1.111 3.873 1.626) 4.345 3.354 ( -0.581 4.899 -1.041) 5.042 3.394 ( -1.702 2.885 -4.273) 5.429 3.491 ( -0.328 1.297 0.044) 1.339 3.876 ( 2.967 2.403 -1.077) 3.967 3.901 ( 0.772 -0.056 -0.712) 1.051 4.082 ( 10.359 0.270 3.929) 11.082 4.116 ( 1.440 -4.081 0.140) 4.330 4.218 ( 8.896 0.532 1.276) 9.003 4.370 ( -0.857 -1.168 -3.434) 3.728 4.521 ( 0.904 -0.314 -1.467) 1.752 4.731 ( -6.692 0.646 -6.545) 9.383 4.822 ( 1.492 -4.491 -3.996) 6.194 4.921 ( -3.708 -1.557 -7.395) 8.418 5.118 ( 0.873 -1.107 -2.368) 2.756 5.195 ( 4.336 5.842 -1.357) 7.401 5.356 ( -4.513 2.227 7.095) 8.699 5.441 ( 1.750 -6.610 3.385) 7.630 5.624 ( 1.641 0.261 -5.149) 5.410 5.709 ( 1.657 3.757 -1.543) 4.387 5.910 ( -5.602 1.067 -2.693) 6.307 6.052 ( -0.394 -0.463 -18.761) 18.771 6.306 ( 3.204 0.152 -10.602) 11.077 6.837 ( 0.637 2.458 15.152) 15.364 7.441 ( 11.724 1.781 5.310) 12.993 7.530 ( 2.305 3.473 5.401) 6.823 7.958 ( -1.587 -2.169 2.183) 3.462 8.020 ( 1.073 2.015 1.245) 2.600 8.502 ( -5.836 -5.631 -8.452) 11.714 8.652 ( 0.057 2.595 -1.133) 2.832 8.939 ( 6.187 -0.030 0.933) 6.257 9.420 ( -3.475 0.917 0.194) 3.600 9.693 ( 7.270 1.184 0.364) 7.375 9.857 ( -10.476 -2.673 1.134) 10.871 10.133 ( -1.005 -4.645 3.605) 5.965 10.516 ( -1.937 0.596 0.210) 2.037 10.800 ( -6.651 1.737 3.212) 7.588 11.000 ( 6.846 -1.321 -0.604) 6.998 11.138 ( -0.387 0.769 0.939) 1.274 11.257 ( -3.460 1.730 1.152) 4.036 11.485 ( 1.033 2.010 4.604) 5.129 11.563 ( -1.804 -3.160 3.854) 5.301 11.788 ( 4.348 0.624 -3.475) 5.601 11.939 ( 1.357 -0.829 0.342) 1.626 12.034 ( -1.441 2.940 -5.573) 6.464 13.149 ( -3.512 -1.178 -0.378) 3.724 13.487 ( 6.123 -1.601 -2.725) 6.890 13.576 ( -0.501 2.214 9.311) 9.584 13.855 ( -4.157 -5.113 2.422) 7.021 14.169 ( 0.379 9.013 -0.294) 9.026 14.375 ( 0.507 3.150 0.301) 3.205 14.562 ( -1.252 -8.219 1.810) 8.508 14.669 ( 0.241 -0.366 -0.351) 0.562 14.794 ( 1.592 -5.141 3.244) 6.284 15.116 ( -6.464 -10.508 -8.657) 15.071 15.455 ( -1.822 -0.023 5.099) 5.414 15.555 ( -3.542 7.540 4.941) 9.686 15.918 ( -7.236 -0.840 5.100) 8.892 16.528 ( 3.393 0.852 -6.196) 7.115 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( -0.000 -10.893 15.707) 19.115 2.410 ( -0.000 -9.944 7.106) 12.222 2.719 ( -0.000 4.212 17.086) 17.597 2.777 ( 0.000 -4.468 0.885) 4.555 2.846 ( -0.000 -6.382 2.539) 6.869 2.978 ( 0.000 -2.380 -2.861) 3.722 3.126 ( 0.000 -7.840 -11.353) 13.797 3.147 ( -0.000 -2.096 3.883) 4.413 3.253 ( 0.000 1.802 -1.224) 2.178 3.401 ( 0.000 -0.011 -5.960) 5.960 3.530 ( -0.000 4.297 -0.753) 4.363 3.789 ( -0.000 11.746 -1.540) 11.847 3.936 ( 0.000 4.589 -4.639) 6.525 4.040 ( -0.000 11.659 9.116) 14.800 4.165 ( 0.000 -1.838 -2.732) 3.293 4.291 ( -0.000 -8.152 3.062) 8.708 4.346 ( 0.000 -3.915 -5.717) 6.929 4.444 ( -0.000 -0.900 2.558) 2.711 4.453 ( 0.000 0.549 -1.780) 1.863 4.750 ( -0.000 1.192 2.181) 2.485 5.098 ( 0.000 -0.086 -1.771) 1.773 5.231 ( -0.000 7.107 2.502) 7.535 5.262 ( -0.000 1.496 -0.336) 1.533 5.274 ( 0.000 -3.327 -4.127) 5.301 5.403 ( 0.000 -2.341 -7.337) 7.701 5.629 ( -0.000 10.143 0.601) 10.161 5.769 ( -0.000 6.922 -0.400) 6.934 6.009 ( -0.000 3.145 14.504) 14.841 6.023 ( -0.000 -1.891 4.061) 4.480 6.124 ( -0.000 -1.702 2.860) 3.328 6.424 ( 0.000 -4.153 -21.776) 22.169 7.145 ( 0.000 -1.513 -0.172) 1.523 7.433 ( 0.000 -2.964 -1.760) 3.447 7.943 ( -0.000 9.602 1.901) 9.788 7.962 ( 0.000 -8.095 -3.352) 8.761 8.542 ( -0.000 -4.457 6.775) 8.110 8.738 ( -0.000 12.078 -3.642) 12.615 9.043 ( 0.000 -6.093 -3.066) 6.821 9.457 ( -0.000 -9.291 6.162) 11.149 9.740 ( 0.000 -8.453 -0.981) 8.510 10.072 ( -0.000 7.939 6.335) 10.156 10.272 ( -0.000 5.750 0.383) 5.762 10.555 ( 0.000 -4.686 -1.746) 5.000 10.684 ( 0.000 -4.794 -4.911) 6.863 10.978 ( -0.000 8.444 0.581) 8.464 11.066 ( 0.000 7.362 -3.553) 8.174 11.358 ( -0.000 -1.219 3.521) 3.726 11.401 ( -0.000 0.280 2.877) 2.890 11.651 ( 0.000 -2.327 -1.670) 2.864 11.685 ( 0.000 -6.275 -2.322) 6.691 11.961 ( 0.000 -2.417 -3.311) 4.100 12.166 ( 0.000 0.733 -2.375) 2.486 13.179 ( -0.000 2.170 2.242) 3.120 13.197 ( -0.000 2.347 2.221) 3.231 13.788 ( -0.000 -0.252 2.464) 2.476 13.993 ( -0.000 4.507 1.959) 4.914 14.051 ( 0.000 2.518 -4.910) 5.519 14.271 ( -0.000 5.334 -1.410) 5.517 14.576 ( -0.000 -0.212 5.228) 5.232 14.949 ( -0.000 -5.291 7.652) 9.303 15.133 ( -0.000 -8.882 10.358) 13.645 15.320 ( 0.000 -18.309 1.122) 18.343 15.466 ( -0.000 0.421 0.004) 0.421 15.683 ( -0.000 1.749 0.133) 1.754 15.972 ( 0.000 1.012 -5.722) 5.811 16.418 ( -0.000 9.119 -0.457) 9.130 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( -4.189 -12.864 8.604) 16.033 2.315 ( -10.219 -9.513 7.447) 15.823 2.594 ( -19.747 -3.594 6.563) 21.117 2.810 ( 0.026 -7.903 4.307) 9.000 2.846 ( 1.497 -10.799 -11.492) 15.840 2.937 ( -3.698 2.902 8.526) 9.736 3.080 ( 9.117 0.465 3.231) 9.683 3.276 ( 7.119 0.782 -0.548) 7.183 3.293 ( 2.229 1.628 -0.430) 2.794 3.414 ( 10.043 2.375 -1.264) 10.397 3.546 ( 1.491 1.334 -2.204) 2.977 3.804 ( -7.640 6.157 -2.475) 10.120 3.935 ( -1.181 6.313 -0.980) 6.496 4.049 ( -5.182 -0.969 1.976) 5.630 4.072 ( -12.924 -1.473 -1.399) 13.083 4.280 ( 6.354 6.244 -2.627) 9.288 4.329 ( -3.435 -0.453 -1.238) 3.679 4.422 ( 5.041 -0.214 2.463) 5.615 4.514 ( 2.361 -5.936 3.940) 7.505 4.864 ( 7.599 4.605 -0.475) 8.898 5.039 ( -0.528 0.096 -5.155) 5.183 5.152 ( -0.346 -5.198 -9.141) 10.521 5.271 ( -8.173 3.540 0.306) 8.912 5.305 ( 0.154 2.338 5.529) 6.005 5.351 ( 1.617 -0.012 2.687) 3.136 5.708 ( -1.873 10.346 -1.572) 10.631 5.801 ( 2.371 5.000 -1.613) 5.764 5.880 ( -1.027 -5.781 -22.747) 23.493 6.063 ( -0.413 -0.694 -1.666) 1.851 6.150 ( 12.022 -1.299 -4.593) 12.935 6.527 ( 1.061 4.025 23.172) 23.543 7.133 ( 0.283 -0.865 0.611) 1.096 7.430 ( 0.786 -1.205 3.054) 3.375 7.859 ( 0.674 -4.214 -5.202) 6.729 8.054 ( -0.566 5.885 5.651) 8.179 8.570 ( 0.212 -3.944 3.569) 5.324 8.775 ( 1.911 8.946 -7.334) 11.725 8.928 ( -3.176 -5.043 -3.698) 7.014 9.464 ( -0.157 -7.089 6.536) 9.643 9.649 ( -1.903 -6.713 -0.669) 7.009 10.174 ( -1.503 3.613 3.205) 5.058 10.277 ( -5.417 3.668 0.059) 6.542 10.513 ( 2.657 -3.805 -1.230) 4.801 10.645 ( 3.240 -1.682 -1.364) 3.897 11.056 ( -1.716 9.459 0.095) 9.613 11.074 ( 0.791 3.846 -2.487) 4.648 11.364 ( -3.108 -3.093 4.638) 6.382 11.453 ( 1.569 -1.031 1.884) 2.660 11.559 ( -2.674 -0.893 -0.892) 2.957 11.661 ( 2.039 -2.316 -0.803) 3.188 11.937 ( 2.570 -1.177 -2.671) 3.889 12.115 ( -0.189 1.500 -6.684) 6.853 13.235 ( 2.390 0.510 1.659) 2.954 13.250 ( 0.682 0.702 2.446) 2.635 13.733 ( -7.764 -1.424 2.981) 8.437 14.002 ( -1.196 3.173 -5.402) 6.378 14.113 ( 6.173 2.984 1.848) 7.101 14.310 ( -1.253 8.414 -1.241) 8.597 14.621 ( -1.062 -5.109 6.635) 8.441 14.853 ( -11.646 -8.152 5.107) 15.105 15.133 ( -5.707 -13.624 1.019) 14.806 15.231 ( 7.528 -10.053 3.532) 13.046 15.466 ( -0.311 0.090 0.370) 0.492 15.677 ( -1.197 0.000 -2.475) 2.749 15.971 ( 1.373 4.358 0.945) 4.666 16.456 ( -0.064 5.754 -3.979) 6.997 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( -12.901 -12.466 8.008) 19.646 2.151 ( -20.599 -6.571 5.057) 22.206 2.306 ( -7.814 -11.518 1.176) 13.968 2.595 ( -0.186 -11.598 -10.601) 15.714 2.880 ( 3.237 -0.861 7.952) 8.628 3.070 ( 2.421 4.295 3.056) 5.800 3.217 ( -1.244 3.349 4.859) 6.032 3.317 ( 3.787 1.189 1.525) 4.252 3.366 ( 3.487 2.855 1.145) 4.649 3.516 ( -2.862 3.760 -0.792) 4.791 3.604 ( 0.525 -1.348 -0.884) 1.696 3.721 ( 4.468 0.528 1.048) 4.619 3.878 ( -11.876 5.575 1.096) 13.165 3.940 ( -2.080 0.419 -0.355) 2.151 4.066 ( -1.602 2.347 4.551) 5.365 4.234 ( -6.335 -0.596 2.574) 6.864 4.378 ( 7.121 1.716 -6.465) 9.770 4.446 ( 2.861 -6.255 -3.388) 7.667 4.583 ( 7.320 -7.305 1.328) 10.426 4.882 ( -1.198 -3.619 -12.425) 12.996 5.012 ( 2.538 4.274 -3.913) 6.326 5.033 ( 1.611 3.097 -3.823) 5.177 5.191 ( -9.663 6.854 4.061) 12.523 5.391 ( 2.514 -0.754 1.284) 2.922 5.452 ( 2.489 -0.403 7.415) 7.832 5.597 ( -0.315 -5.532 -7.198) 9.084 5.701 ( -2.550 4.914 -4.513) 7.143 5.888 ( 6.589 2.035 -2.982) 7.513 6.043 ( -2.306 2.968 -1.017) 3.894 6.177 ( 7.903 -2.373 -13.833) 16.107 6.838 ( -0.721 5.165 19.754) 20.430 7.185 ( 5.314 0.610 1.214) 5.485 7.504 ( 0.489 2.258 6.887) 7.265 7.796 ( 3.515 -0.360 -6.693) 7.568 8.154 ( -2.492 0.378 9.852) 10.170 8.548 ( 0.408 -2.055 -5.755) 6.125 8.769 ( 1.639 -2.322 -4.142) 5.024 8.807 ( -3.687 2.756 -2.386) 5.185 9.490 ( 0.517 -2.543 4.163) 4.906 9.568 ( -1.282 -3.356 -0.555) 3.635 10.162 ( -3.738 -3.326 0.220) 5.009 10.179 ( -6.682 -1.450 -0.660) 6.869 10.549 ( -0.046 2.535 3.600) 4.403 10.693 ( 7.061 -0.234 -2.682) 7.556 11.057 ( -5.417 5.483 0.966) 7.768 11.112 ( 2.639 0.106 -1.221) 2.910 11.362 ( -3.046 -0.861 6.427) 7.165 11.462 ( -0.183 1.413 0.441) 1.491 11.569 ( 1.129 -0.983 2.652) 3.045 11.675 ( 2.917 -0.540 -1.874) 3.509 11.929 ( 0.422 0.949 -1.854) 2.125 12.041 ( 0.754 1.182 -7.696) 7.822 13.252 ( -2.555 -0.537 0.922) 2.769 13.298 ( 4.698 -1.394 -0.853) 4.974 13.683 ( -4.992 -0.591 7.455) 8.992 13.931 ( -1.692 2.179 -6.201) 6.786 14.236 ( 2.923 0.793 3.522) 4.645 14.343 ( -1.566 9.816 -2.202) 10.181 14.606 ( -1.933 -8.450 4.390) 9.717 14.665 ( -6.775 -9.879 1.084) 12.028 14.965 ( -7.541 -6.659 2.994) 10.497 15.200 ( 1.628 -10.879 -6.131) 12.593 15.489 ( 0.078 0.549 3.353) 3.398 15.619 ( -1.880 2.040 -2.409) 3.674 16.078 ( -0.748 3.293 8.030) 8.711 16.424 ( 1.404 2.240 -7.773) 8.210 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -22.761 -6.170 3.259) 23.807 1.823 ( -13.696 -10.693 11.246) 20.698 2.239 ( 1.314 -9.543 2.169) 9.874 2.402 ( 5.043 -12.140 -7.990) 15.383 3.030 ( 2.033 3.607 6.212) 7.465 3.115 ( 2.176 3.005 -2.790) 4.642 3.307 ( -5.406 5.478 10.552) 13.060 3.399 ( 0.263 6.541 -1.204) 6.656 3.439 ( -2.542 2.935 2.784) 4.778 3.486 ( -2.552 2.558 -4.012) 5.399 3.533 ( -9.786 3.384 12.235) 16.028 3.836 ( -1.218 4.991 -0.811) 5.201 3.857 ( 12.256 -3.682 -5.222) 13.821 3.904 ( 0.279 -3.918 1.502) 4.205 4.064 ( -4.956 -1.733 1.911) 5.587 4.263 ( -0.278 0.524 6.936) 6.961 4.337 ( -0.950 -3.106 -2.841) 4.316 4.398 ( 11.650 -8.392 -11.207) 18.214 4.581 ( -1.046 -5.750 -5.252) 7.857 4.632 ( -0.547 -4.641 -8.077) 9.331 5.033 ( -4.223 3.830 1.971) 6.032 5.084 ( 3.098 4.723 -0.808) 5.706 5.224 ( -1.709 7.941 2.716) 8.565 5.420 ( 7.923 -2.589 -3.045) 8.874 5.513 ( -4.579 -2.490 7.370) 9.027 5.572 ( -4.063 -0.292 0.482) 4.102 5.692 ( 2.725 -0.725 4.929) 5.678 5.835 ( 0.137 -0.594 -16.679) 16.690 6.002 ( -6.141 4.126 -0.542) 7.418 6.141 ( 7.004 -0.685 -3.804) 8.000 7.052 ( -2.541 4.776 12.500) 13.620 7.276 ( 8.846 -0.623 -6.042) 10.731 7.640 ( -0.087 7.211 7.017) 10.062 7.811 ( 8.814 2.286 -6.262) 11.051 8.199 ( -8.235 -1.647 8.540) 11.978 8.392 ( -0.471 -7.820 -8.524) 11.577 8.710 ( -5.560 3.982 -1.020) 6.914 8.831 ( 7.086 -3.001 0.380) 7.704 9.500 ( -3.378 4.259 0.518) 5.460 9.597 ( 6.940 0.139 0.224) 6.945 9.999 ( -10.646 -3.551 0.232) 11.225 10.104 ( 0.188 -10.004 1.146) 10.072 10.609 ( -3.163 6.923 3.056) 8.202 10.773 ( 8.424 -0.618 -2.925) 8.939 11.026 ( -5.615 2.040 2.204) 6.368 11.122 ( 1.823 -2.773 -0.502) 3.356 11.385 ( -5.296 3.494 4.170) 7.593 11.514 ( 4.608 1.142 0.973) 4.846 11.602 ( -1.809 -1.258 2.033) 2.998 11.665 ( 2.874 -2.001 -3.155) 4.714 11.943 ( 0.698 2.279 1.001) 2.585 11.986 ( 1.111 1.746 -4.820) 5.246 13.207 ( -4.250 -0.054 1.744) 4.594 13.321 ( 4.790 -3.100 -4.063) 7.004 13.747 ( -2.603 2.319 8.298) 9.000 13.860 ( 0.609 -1.103 -3.066) 3.315 14.264 ( -5.525 2.073 1.933) 6.210 14.375 ( 2.287 -1.067 -1.464) 2.917 14.532 ( -2.302 -5.847 1.649) 6.497 14.587 ( 3.810 -1.755 -1.451) 4.439 14.872 ( -6.040 -3.823 5.726) 9.159 15.002 ( -2.701 -9.213 -7.324) 12.075 15.543 ( -0.778 1.245 5.111) 5.318 15.607 ( 1.155 2.901 -3.307) 4.548 16.151 ( -7.802 3.022 9.597) 12.732 16.378 ( 5.297 -1.506 -8.022) 9.730 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( 0.000 -19.566 1.798) 19.648 2.364 ( 0.000 -11.906 -1.270) 11.973 2.670 ( 0.000 -8.462 -4.350) 9.515 2.800 ( -0.000 -5.035 2.964) 5.842 2.893 ( 0.000 0.548 -3.469) 3.512 2.897 ( -0.000 -2.369 12.954) 13.169 3.113 ( -0.000 -0.871 0.579) 1.046 3.241 ( -0.000 3.269 11.419) 11.878 3.281 ( 0.000 0.326 -1.308) 1.348 3.388 ( -0.000 4.388 2.333) 4.969 3.514 ( 0.000 2.907 -2.497) 3.833 3.924 ( -0.000 7.270 -2.120) 7.573 3.953 ( 0.000 7.303 -3.215) 7.980 4.045 ( 0.000 -4.419 -9.730) 10.686 4.150 ( -0.000 1.883 3.693) 4.145 4.185 ( 0.000 -0.778 -7.385) 7.425 4.304 ( -0.000 -3.848 2.466) 4.570 4.478 ( -0.000 -5.940 4.636) 7.535 4.521 ( -0.000 2.396 5.033) 5.575 4.824 ( 0.000 3.595 -2.946) 4.648 5.012 ( 0.000 2.477 -1.169) 2.739 5.015 ( 0.000 -0.377 -7.219) 7.229 5.327 ( 0.000 -0.428 -10.145) 10.154 5.354 ( -0.000 0.493 2.103) 2.160 5.428 ( -0.000 5.257 4.310) 6.798 5.616 ( 0.000 -5.688 -3.820) 6.852 5.759 ( 0.000 5.121 -4.247) 6.654 5.774 ( 0.000 4.799 -7.907) 9.250 5.954 ( 0.000 -5.794 -1.181) 5.913 6.081 ( -0.000 2.130 -0.262) 2.146 6.856 ( -0.000 6.609 21.984) 22.956 7.113 ( 0.000 -0.133 -2.184) 2.188 7.488 ( -0.000 0.407 7.273) 7.285 7.770 ( 0.000 0.339 -5.699) 5.709 8.170 ( -0.000 1.655 6.832) 7.030 8.569 ( -0.000 -7.933 4.533) 9.137 8.679 ( 0.000 6.685 -14.400) 15.876 8.904 ( 0.000 0.412 -1.562) 1.615 9.484 ( -0.000 -7.916 6.055) 9.966 9.620 ( 0.000 -2.336 0.048) 2.337 10.163 ( 0.000 -4.231 -3.989) 5.815 10.334 ( 0.000 1.249 -1.602) 2.031 10.493 ( -0.000 0.059 2.038) 2.039 10.652 ( -0.000 4.263 4.324) 6.072 11.027 ( 0.000 0.624 -4.900) 4.940 11.159 ( -0.000 8.426 -0.666) 8.452 11.408 ( 0.000 -2.943 -0.660) 3.016 11.463 ( -0.000 -3.885 8.043) 8.932 11.555 ( 0.000 -0.396 -0.927) 1.008 11.625 ( -0.000 1.051 0.318) 1.098 11.910 ( -0.000 1.788 -0.048) 1.789 12.029 ( 0.000 1.014 -8.906) 8.964 13.226 ( -0.000 -1.591 0.796) 1.779 13.287 ( -0.000 0.323 3.029) 3.046 13.788 ( 0.000 -2.949 -0.340) 2.969 14.016 ( 0.000 6.684 -4.702) 8.172 14.068 ( -0.000 0.141 0.887) 0.898 14.381 ( -0.000 8.698 -1.478) 8.823 14.643 ( -0.000 -10.379 6.140) 12.060 14.944 ( 0.000 -10.020 1.125) 10.082 15.039 ( 0.000 -12.495 -2.321) 12.708 15.120 ( -0.000 -7.100 5.276) 8.845 15.470 ( -0.000 0.899 0.315) 0.952 15.661 ( 0.000 0.395 -3.588) 3.609 16.027 ( -0.000 3.365 4.947) 5.983 16.435 ( 0.000 3.943 -6.701) 7.775 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 2.071 -23.310 -2.077) 23.494 2.155 ( 0.998 -16.213 -13.213) 20.939 2.479 ( -16.179 -6.317 3.146) 17.651 2.573 ( -14.482 -2.087 -1.760) 14.737 2.956 ( 2.306 1.737 6.239) 6.874 3.065 ( 1.586 3.140 4.881) 6.016 3.255 ( 8.268 -0.895 0.153) 8.318 3.270 ( 4.032 0.316 -0.447) 4.069 3.365 ( 5.628 1.324 3.070) 6.546 3.443 ( 1.276 1.397 -2.004) 2.756 3.582 ( -0.391 4.820 4.535) 6.629 3.839 ( 8.085 -9.770 -16.508) 20.817 3.883 ( -9.635 9.455 0.248) 13.502 3.981 ( -0.384 -0.443 -2.804) 2.864 4.117 ( 0.110 0.993 -6.038) 6.120 4.211 ( 0.002 -0.184 8.685) 8.687 4.315 ( 1.551 -1.174 -0.228) 1.959 4.497 ( -4.705 1.522 3.688) 6.169 4.522 ( -5.207 -4.593 7.429) 10.168 4.769 ( -2.616 -4.354 -4.159) 6.565 4.999 ( 1.268 8.063 -4.415) 9.280 5.038 ( -1.224 4.550 0.549) 4.744 5.173 ( 6.160 -3.177 -11.151) 13.129 5.433 ( -5.101 3.223 3.391) 6.921 5.453 ( 3.756 0.734 5.048) 6.335 5.646 ( 1.653 -4.199 7.975) 9.163 5.687 ( -2.468 -0.607 -6.099) 6.607 5.770 ( 2.478 3.095 -4.150) 5.740 5.947 ( 5.087 -3.654 -1.675) 6.483 6.108 ( -1.306 4.376 1.325) 4.755 7.090 ( 3.284 0.570 -6.062) 6.918 7.133 ( -2.006 8.150 14.919) 17.118 7.584 ( 2.526 0.844 3.177) 4.146 7.739 ( -1.837 6.177 -0.720) 6.484 8.237 ( 2.470 -6.059 3.946) 7.641 8.487 ( -5.034 -1.934 -3.383) 6.366 8.644 ( 5.319 -0.937 -2.531) 5.965 8.880 ( -3.591 4.156 -1.582) 5.716 9.475 ( 1.004 -6.172 2.449) 6.716 9.606 ( -2.720 2.273 0.669) 3.607 10.072 ( 1.524 -7.943 -3.300) 8.735 10.266 ( -5.171 -1.813 -2.607) 6.069 10.537 ( 4.102 -0.203 0.052) 4.107 10.740 ( -4.471 7.496 4.960) 10.039 11.003 ( 5.181 -1.708 -3.896) 6.703 11.162 ( -2.806 1.988 -1.206) 3.645 11.384 ( 3.221 -3.556 -2.069) 5.224 11.503 ( -1.652 3.118 1.342) 3.775 11.585 ( 0.371 -1.858 5.426) 5.747 11.655 ( -0.442 2.968 0.867) 3.124 11.932 ( 0.104 1.654 -1.126) 2.003 11.950 ( 1.233 1.282 -4.275) 4.630 13.222 ( 1.738 -3.148 -0.504) 3.631 13.318 ( -2.341 1.303 3.352) 4.291 13.751 ( 0.939 -2.511 -0.520) 2.731 13.937 ( -5.841 3.641 -4.328) 8.131 14.166 ( 8.363 0.312 -0.093) 8.370 14.403 ( -0.903 4.078 -3.341) 5.349 14.606 ( -1.813 -6.650 3.727) 7.836 14.735 ( -11.002 -8.971 0.022) 14.195 14.979 ( 4.006 -9.266 -3.670) 10.742 15.092 ( -5.993 -5.937 4.778) 9.695 15.513 ( 2.417 1.274 2.261) 3.546 15.603 ( -0.611 0.202 -4.483) 4.529 16.131 ( 5.358 -1.108 2.321) 5.943 16.373 ( -2.819 3.663 -4.106) 6.182 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 0.000 -26.774 -4.773) 27.197 1.804 ( 0.000 -18.896 -16.618) 25.164 2.573 ( 0.000 -2.079 -9.989) 10.203 2.604 ( 0.000 -6.383 1.098) 6.477 2.970 ( 0.000 0.568 -5.345) 5.375 3.170 ( 0.000 -13.479 -7.738) 15.542 3.197 ( -0.000 0.826 9.257) 9.294 3.223 ( 0.000 -0.524 -2.044) 2.110 3.291 ( 0.000 5.233 -4.555) 6.938 3.319 ( 0.000 -9.669 -7.039) 11.960 3.474 ( -0.000 2.614 -0.322) 2.634 3.760 ( -0.000 4.462 7.161) 8.438 3.959 ( 0.000 0.467 -3.744) 3.773 4.085 ( -0.000 7.410 -2.226) 7.737 4.102 ( -0.000 12.353 3.535) 12.849 4.216 ( 0.000 -1.704 -5.279) 5.547 4.334 ( -0.000 -0.072 4.982) 4.983 4.506 ( -0.000 -5.788 6.542) 8.735 4.707 ( -0.000 -1.980 2.142) 2.917 4.733 ( -0.000 -5.253 7.402) 9.077 4.990 ( 0.000 0.582 -4.951) 4.985 5.062 ( -0.000 10.019 -1.731) 10.168 5.133 ( -0.000 1.647 4.623) 4.908 5.387 ( 0.000 -2.366 -1.123) 2.619 5.547 ( 0.000 -0.907 -4.031) 4.132 5.564 ( -0.000 -1.777 1.350) 2.231 5.658 ( 0.000 3.340 -1.976) 3.881 5.870 ( -0.000 -1.500 14.073) 14.153 5.883 ( -0.000 -4.494 2.206) 5.006 6.196 ( -0.000 5.124 4.734) 6.976 6.968 ( 0.000 1.298 -11.300) 11.374 7.365 ( -0.000 10.923 6.327) 12.623 7.552 ( 0.000 2.011 -4.386) 4.825 7.880 ( -0.000 8.040 7.056) 10.697 8.117 ( 0.000 -8.732 -6.066) 10.632 8.519 ( -0.000 -10.038 5.194) 11.302 8.591 ( -0.000 5.774 -0.374) 5.786 8.931 ( -0.000 5.637 -1.582) 5.854 9.436 ( 0.000 -6.100 1.414) 6.261 9.666 ( -0.000 4.702 0.367) 4.716 9.944 ( 0.000 -8.532 -3.427) 9.194 10.232 ( 0.000 -1.370 -5.351) 5.524 10.519 ( -0.000 -2.537 1.947) 3.198 10.857 ( 0.000 -3.426 -6.192) 7.077 10.934 ( -0.000 8.716 5.870) 10.508 11.151 ( 0.000 -1.559 -2.592) 3.025 11.287 ( 0.000 -4.631 -2.306) 5.173 11.512 ( 0.000 4.064 -4.785) 6.278 11.627 ( -0.000 -3.097 1.406) 3.401 11.725 ( -0.000 5.986 1.917) 6.285 11.908 ( -0.000 -1.319 3.957) 4.171 11.967 ( -0.000 2.917 0.233) 2.927 13.176 ( 0.000 -3.804 -0.292) 3.816 13.419 ( -0.000 4.794 5.283) 7.134 13.664 ( 0.000 -2.577 -6.609) 7.094 14.004 ( 0.000 -6.740 -2.404) 7.156 14.039 ( 0.000 7.130 -2.824) 7.669 14.376 ( 0.000 -0.194 -2.647) 2.655 14.638 ( -0.000 -0.587 2.788) 2.849 14.737 ( 0.000 -6.898 -6.248) 9.307 14.851 ( -0.000 -5.028 1.991) 5.408 15.170 ( -0.000 -8.231 7.211) 10.943 15.507 ( 0.000 1.209 -0.977) 1.554 15.538 ( 0.000 -1.024 -5.636) 5.728 16.017 ( 0.000 -6.023 -6.007) 8.507 16.439 ( -0.000 4.628 3.752) 5.958 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( -0.000 0.000 26.617) 26.617 2.197 ( -0.000 0.000 26.617) 26.617 2.797 ( -0.000 0.000 6.267) 6.267 2.797 ( -0.000 0.000 6.267) 6.267 2.912 ( -0.000 0.000 1.353) 1.353 3.054 ( 0.000 -0.000 -10.975) 10.975 3.176 ( 0.000 -0.000 -0.517) 0.517 3.176 ( 0.000 -0.000 -0.517) 0.517 3.384 ( 0.000 -0.000 -1.106) 1.106 3.384 ( 0.000 -0.000 -1.106) 1.106 3.513 ( -0.000 0.000 18.884) 18.884 3.609 ( 0.000 -0.000 -12.522) 12.522 3.705 ( 0.000 -0.000 -6.389) 6.389 3.705 ( 0.000 -0.000 -6.389) 6.389 4.225 ( -0.000 0.000 6.936) 6.936 4.353 ( -0.000 0.000 4.638) 4.638 4.497 ( 0.000 -0.000 -9.596) 9.596 4.497 ( 0.000 -0.000 -9.596) 9.596 4.806 ( 0.000 -0.000 1.675) 1.675 4.806 ( 0.000 0.000 1.675) 1.675 4.942 ( 0.000 -0.000 0.964) 0.964 4.942 ( 0.000 0.000 0.964) 0.964 5.277 ( 0.000 -0.000 -1.337) 1.337 5.277 ( 0.000 -0.000 -1.337) 1.337 5.419 ( 0.000 -0.000 -6.948) 6.948 5.615 ( -0.000 0.000 30.607) 30.607 5.669 ( 0.000 -0.000 -5.120) 5.120 5.669 ( 0.000 -0.000 -5.120) 5.120 5.919 ( -0.000 0.000 9.976) 9.976 6.173 ( 0.000 -0.000 -5.177) 5.177 6.861 ( 0.000 -0.000 -29.835) 29.835 7.170 ( -0.000 0.000 1.278) 1.278 7.628 ( 0.000 -0.000 -2.763) 2.763 7.628 ( 0.000 -0.000 -2.763) 2.763 8.359 ( 0.000 0.000 -2.048) 2.048 8.359 ( -0.000 0.000 -2.048) 2.048 8.517 ( -0.000 0.000 10.183) 10.183 9.211 ( 0.000 -0.000 -1.216) 1.216 9.707 ( -0.000 0.000 6.030) 6.030 9.707 ( -0.000 0.000 6.030) 6.030 10.038 ( -0.000 -0.000 -0.172) 0.172 10.038 ( -0.000 -0.000 -0.172) 0.172 10.720 ( 0.000 -0.000 1.219) 1.219 10.720 ( 0.000 0.000 1.219) 1.219 10.911 ( 0.000 -0.000 -6.104) 6.104 10.911 ( 0.000 -0.000 -6.104) 6.104 11.333 ( -0.000 0.000 3.724) 3.724 11.333 ( -0.000 0.000 3.724) 3.724 11.797 ( 0.000 -0.000 -2.602) 2.602 11.797 ( 0.000 -0.000 -2.602) 2.602 12.070 ( 0.000 -0.000 -5.301) 5.301 12.157 ( -0.000 0.000 4.888) 4.888 13.083 ( -0.000 0.000 2.013) 2.013 13.136 ( 0.000 -0.000 -4.177) 4.177 13.787 ( -0.000 0.000 3.322) 3.322 13.787 ( -0.000 0.000 3.322) 3.322 14.173 ( 0.000 -0.000 -3.700) 3.700 14.173 ( 0.000 -0.000 -3.700) 3.700 14.471 ( -0.000 0.000 5.427) 5.427 15.046 ( -0.000 0.000 12.288) 12.288 15.046 ( -0.000 0.000 12.288) 12.288 15.476 ( 0.000 -0.000 -3.885) 3.885 15.623 ( -0.000 0.000 1.374) 1.374 15.888 ( 0.000 -0.000 6.187) 6.187 15.888 ( -0.000 0.000 6.187) 6.187 16.155 ( 0.000 -0.000 -11.174) 11.174 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( -4.450 -2.569 21.003) 21.622 2.471 ( -6.629 -3.827 21.776) 23.082 2.599 ( -13.199 -7.621 6.686) 16.643 2.730 ( -17.032 -9.834 1.089) 19.697 3.035 ( 6.508 3.758 0.973) 7.578 3.066 ( 9.595 5.539 2.037) 11.265 3.240 ( 1.483 0.856 -1.435) 2.234 3.246 ( 2.063 1.191 -0.294) 2.400 3.311 ( -0.373 -0.215 -5.039) 5.058 3.356 ( 0.872 0.503 -0.661) 1.204 3.449 ( -0.039 -0.022 -9.132) 9.132 3.636 ( 3.831 2.212 -2.981) 5.335 3.728 ( 2.489 1.437 -0.218) 2.882 3.842 ( 12.471 7.200 7.816) 16.385 4.248 ( -5.071 -2.928 -3.735) 6.946 4.305 ( -6.407 -3.699 0.644) 7.426 4.352 ( -11.370 -6.564 -10.471) 16.793 4.393 ( 5.869 3.389 -1.752) 7.000 4.647 ( -2.690 -1.553 5.157) 6.021 4.826 ( -6.328 -3.653 3.646) 8.166 5.066 ( 10.881 6.282 2.865) 12.887 5.078 ( 6.138 3.544 -1.098) 7.172 5.237 ( -1.101 -0.636 -1.022) 1.631 5.299 ( 1.638 0.946 -3.147) 3.672 5.367 ( 0.668 0.386 -6.124) 6.172 5.526 ( -3.805 -2.197 -6.127) 7.539 5.658 ( 2.956 1.707 -2.754) 4.386 5.949 ( 1.190 0.687 16.238) 16.296 6.079 ( 6.941 4.008 5.265) 9.590 6.144 ( -0.969 -0.560 4.720) 4.851 6.494 ( -1.595 -0.921 -25.034) 25.102 7.169 ( -0.837 -0.483 -0.143) 0.976 7.524 ( -2.913 -1.682 -1.196) 3.570 7.746 ( 6.547 3.780 2.348) 7.916 8.153 ( -6.948 -4.011 -4.874) 9.387 8.480 ( 5.831 3.367 -3.010) 7.375 8.632 ( 0.722 0.417 7.821) 7.865 9.144 ( -4.311 -2.489 -2.455) 5.550 9.646 ( -6.343 -3.662 5.227) 8.998 9.901 ( 4.440 2.564 7.377) 8.984 9.912 ( -5.942 -3.431 -0.920) 6.923 10.124 ( 2.376 1.372 0.083) 2.745 10.667 ( -0.599 -0.346 -0.276) 0.744 10.804 ( 3.379 1.951 -2.201) 4.480 10.814 ( -0.196 -0.113 -6.817) 6.820 10.907 ( 3.129 1.806 -0.953) 3.736 11.363 ( -1.023 -0.591 3.509) 3.702 11.406 ( 1.842 1.064 4.467) 4.948 11.678 ( -6.074 -3.507 -3.165) 7.694 11.780 ( -1.520 -0.878 -2.170) 2.791 12.020 ( 2.414 1.394 -4.792) 5.544 12.147 ( -0.493 -0.285 -4.654) 4.689 13.145 ( 2.941 1.698 2.955) 4.502 13.158 ( 1.534 0.886 3.705) 4.107 13.745 ( -5.051 -2.916 3.254) 6.679 13.933 ( 6.463 3.731 3.386) 8.195 14.052 ( -3.613 -2.086 -2.945) 5.107 14.206 ( 2.980 1.721 -3.599) 4.979 14.565 ( 0.402 0.232 8.742) 8.754 15.014 ( -11.737 -6.776 10.608) 17.210 15.298 ( 2.578 1.489 14.287) 14.594 15.443 ( -0.209 -0.121 -0.783) 0.819 15.633 ( -15.979 -9.225 1.659) 18.525 15.664 ( 3.793 2.190 0.718) 4.438 16.009 ( -0.982 -0.567 -12.942) 12.991 16.175 ( 10.290 5.941 1.835) 12.022 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -19.489 -11.252 7.703) 23.785 2.415 ( -20.053 -11.578 7.073) 24.212 2.514 ( -6.746 -3.895 13.225) 15.349 2.694 ( -3.792 -2.189 17.673) 18.207 3.113 ( 2.441 1.409 -5.756) 6.410 3.127 ( -5.948 -3.434 -2.922) 7.464 3.202 ( 1.519 0.877 -1.576) 2.358 3.228 ( 2.231 1.288 -0.071) 2.577 3.326 ( 2.002 1.156 -7.872) 8.204 3.329 ( 2.304 1.330 -0.149) 2.664 3.547 ( 9.925 5.730 4.533) 12.325 3.755 ( 6.479 3.741 2.960) 8.046 3.773 ( 5.501 3.176 -2.894) 6.981 3.914 ( -20.664 -11.930 -3.538) 24.122 4.027 ( -2.462 -1.421 -5.345) 6.054 4.202 ( -4.538 -2.620 1.805) 5.542 4.218 ( 10.463 6.041 0.051) 12.082 4.510 ( 4.674 2.699 1.043) 5.497 4.732 ( 2.206 1.273 6.439) 6.924 4.794 ( -1.554 -0.897 4.115) 4.489 5.113 ( -0.328 -0.189 -10.000) 10.007 5.199 ( -1.321 -0.763 -10.146) 10.260 5.206 ( 0.734 0.424 -2.874) 2.997 5.295 ( -0.249 -0.144 2.610) 2.626 5.318 ( 7.469 4.312 4.288) 9.632 5.431 ( -0.885 -0.511 -0.913) 1.370 5.757 ( 7.544 4.356 0.290) 8.716 5.937 ( -0.272 -0.157 -17.257) 17.260 6.073 ( -5.565 -3.213 -3.948) 7.542 6.269 ( 10.136 5.852 -5.346) 12.867 6.487 ( 2.713 1.567 18.364) 18.629 7.151 ( -0.381 -0.220 0.913) 1.013 7.480 ( -1.732 -1.000 1.336) 2.405 7.924 ( 4.921 2.841 7.563) 9.460 7.982 ( -2.712 -1.566 -7.199) 7.850 8.521 ( 2.778 1.604 -3.721) 4.913 8.734 ( 2.453 1.416 3.935) 4.848 8.990 ( -7.165 -4.137 -4.182) 9.271 9.589 ( -4.822 -2.784 3.945) 6.824 9.782 ( -5.913 -3.414 -1.433) 6.976 10.052 ( 1.345 0.776 7.449) 7.609 10.128 ( -2.182 -1.260 1.230) 2.803 10.684 ( 2.248 1.298 -3.447) 4.315 10.743 ( 2.004 1.157 -4.610) 5.158 10.817 ( 0.463 0.268 -0.092) 0.543 11.000 ( 5.051 2.916 1.169) 5.948 11.383 ( -1.412 -0.815 4.005) 4.324 11.468 ( -3.240 -1.871 0.642) 3.796 11.551 ( -0.236 -0.136 0.929) 0.968 11.704 ( -3.037 -1.753 -1.173) 3.698 12.035 ( 4.066 2.348 -5.610) 7.316 12.056 ( -0.881 -0.509 -7.028) 7.101 13.234 ( 0.752 0.434 3.237) 3.352 13.253 ( 4.538 2.620 2.057) 5.630 13.666 ( -6.882 -3.973 4.581) 9.172 13.974 ( -1.120 -0.647 -2.278) 2.619 14.105 ( 6.921 3.996 2.322) 8.322 14.188 ( -0.662 -0.382 -2.965) 3.062 14.677 ( -1.420 -0.820 10.707) 10.832 14.870 ( -12.832 -7.409 7.252) 16.497 15.326 ( -15.020 -8.672 -0.570) 17.353 15.442 ( -1.441 -0.832 8.167) 8.335 15.451 ( 0.015 0.009 1.662) 1.662 15.787 ( -5.109 -2.950 -14.028) 15.218 15.814 ( 6.110 3.528 6.505) 9.596 16.334 ( 6.995 4.039 -3.337) 8.739 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( -19.495 -11.256 11.192) 25.140 2.061 ( -24.148 -13.942 4.189) 28.197 2.525 ( -5.126 -2.959 9.634) 11.307 2.727 ( -6.896 -3.981 4.272) 9.036 2.959 ( -6.449 -3.723 2.540) 7.868 3.135 ( 4.612 2.663 2.091) 5.721 3.208 ( -0.596 -0.344 2.055) 2.167 3.265 ( 0.554 0.320 -2.564) 2.643 3.291 ( 1.022 0.590 -6.856) 6.957 3.392 ( 4.408 2.545 0.698) 5.137 3.508 ( -18.809 -10.859 4.687) 22.219 3.803 ( 8.323 4.805 5.479) 11.062 3.826 ( 1.353 0.781 -7.061) 7.232 3.929 ( 4.526 2.613 5.795) 7.803 3.950 ( 6.684 3.859 -4.401) 8.885 4.180 ( -1.816 -1.048 4.565) 5.023 4.351 ( 4.153 2.398 -3.550) 5.966 4.587 ( -0.757 -0.437 3.124) 3.243 4.866 ( 3.770 2.177 2.491) 5.016 4.869 ( 6.249 3.608 0.950) 7.278 4.891 ( -6.767 -3.907 -6.419) 10.113 4.979 ( -3.414 -1.971 -15.479) 15.973 5.171 ( 1.134 0.655 -5.110) 5.275 5.418 ( -1.802 -1.041 1.434) 2.527 5.425 ( 3.705 2.139 7.579) 8.703 5.519 ( 5.914 3.414 5.051) 8.494 5.686 ( -2.232 -1.289 -12.915) 13.169 5.909 ( 7.832 4.522 -2.945) 9.511 5.974 ( -2.912 -1.681 -2.110) 3.970 6.275 ( 3.490 2.015 -15.562) 16.075 6.764 ( 1.929 1.114 17.487) 17.629 7.220 ( 5.402 3.119 2.396) 6.682 7.488 ( -0.554 -0.320 3.884) 3.936 7.883 ( 2.364 1.365 -8.307) 8.744 8.092 ( -0.499 -0.288 10.980) 10.995 8.525 ( 3.794 2.191 -4.707) 6.431 8.768 ( -8.829 -5.097 -6.002) 11.830 8.827 ( 3.514 2.029 2.126) 4.581 9.547 ( -4.026 -2.324 1.545) 4.898 9.658 ( -3.269 -1.887 -1.641) 4.116 10.045 ( -5.679 -3.279 1.882) 6.822 10.169 ( -0.298 -0.172 7.008) 7.017 10.610 ( -1.794 -1.036 -5.387) 5.771 10.826 ( 7.633 4.407 -2.281) 9.105 10.834 ( -1.174 -0.678 3.918) 4.146 11.106 ( 2.937 1.696 2.262) 4.076 11.361 ( -5.417 -3.128 0.779) 6.304 11.417 ( 0.383 0.221 4.139) 4.162 11.635 ( 4.644 2.681 0.644) 5.401 11.656 ( -2.115 -1.221 1.591) 2.915 11.970 ( -0.236 -0.136 -4.134) 4.143 12.005 ( 1.179 0.680 -8.464) 8.573 13.237 ( -2.410 -1.391 0.140) 2.786 13.359 ( 5.016 2.896 -0.611) 5.825 13.630 ( -4.183 -2.415 8.013) 9.356 13.954 ( 1.690 0.976 -1.274) 2.330 14.097 ( -4.081 -2.356 -1.410) 4.919 14.276 ( 5.397 3.116 3.538) 7.166 14.717 ( -7.697 -4.444 2.056) 9.122 14.748 ( -4.402 -2.542 9.823) 11.061 15.042 ( -11.537 -6.661 -2.200) 13.503 15.463 ( -5.949 -3.434 -5.787) 8.982 15.480 ( -0.680 -0.392 3.015) 3.115 15.502 ( -3.164 -1.827 -3.130) 4.811 15.986 ( 0.316 0.183 8.722) 8.729 16.395 ( 5.851 3.378 -5.982) 9.024 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( -0.000 -15.968 15.496) 22.251 2.720 ( -0.000 -12.548 9.405) 15.681 2.850 ( -0.000 2.647 14.241) 14.485 2.912 ( -0.000 -0.134 2.893) 2.896 2.942 ( -0.000 -4.218 11.580) 12.324 3.067 ( 0.000 -5.352 -0.238) 5.357 3.132 ( -0.000 7.396 4.225) 8.518 3.157 ( 0.000 -10.608 -8.812) 13.791 3.305 ( 0.000 3.096 -4.465) 5.434 3.313 ( 0.000 -9.084 -2.408) 9.398 3.408 ( -0.000 8.033 -1.893) 8.253 3.592 ( -0.000 7.675 -0.388) 7.685 3.763 ( 0.000 8.596 -3.420) 9.251 3.917 ( -0.000 11.243 4.400) 12.073 4.150 ( 0.000 -3.067 -9.103) 9.606 4.232 ( 0.000 1.022 -13.903) 13.940 4.364 ( -0.000 1.072 3.002) 3.187 4.447 ( -0.000 0.891 1.730) 1.946 4.632 ( -0.000 -13.029 5.492) 14.139 4.857 ( -0.000 -7.473 3.024) 8.062 5.043 ( 0.000 2.354 -2.810) 3.666 5.101 ( -0.000 11.982 2.665) 12.274 5.250 ( -0.000 1.254 1.132) 1.689 5.256 ( 0.000 -0.746 -3.175) 3.262 5.322 ( 0.000 1.753 -5.061) 5.356 5.491 ( 0.000 3.883 -3.499) 5.227 5.596 ( 0.000 6.535 -7.172) 9.703 5.923 ( 0.000 1.766 -15.002) 15.106 6.086 ( -0.000 -0.702 2.760) 2.848 6.175 ( 0.000 -4.167 -9.453) 10.330 6.447 ( -0.000 1.479 21.415) 21.466 7.160 ( 0.000 -0.853 -1.382) 1.624 7.523 ( -0.000 -6.304 3.921) 7.424 7.815 ( -0.000 10.440 5.761) 11.924 8.053 ( 0.000 -10.091 -7.566) 12.613 8.441 ( 0.000 12.747 -8.645) 15.402 8.718 ( -0.000 -4.065 8.634) 9.543 9.107 ( 0.000 -5.146 -3.580) 6.268 9.699 ( -0.000 -9.571 6.229) 11.419 9.881 ( 0.000 -9.046 -0.921) 9.092 10.008 ( -0.000 8.502 6.076) 10.450 10.158 ( -0.000 7.577 -0.121) 7.578 10.614 ( 0.000 -5.191 -2.172) 5.628 10.715 ( 0.000 -4.928 -3.576) 6.089 10.820 ( -0.000 8.369 -1.015) 8.431 10.912 ( -0.000 7.032 -2.358) 7.417 11.428 ( -0.000 -0.483 5.428) 5.449 11.443 ( -0.000 -0.248 4.019) 4.026 11.676 ( 0.000 -3.131 -2.188) 3.820 11.731 ( 0.000 -3.005 -3.683) 4.753 11.932 ( 0.000 -0.163 -4.943) 4.946 12.071 ( 0.000 1.672 -8.448) 8.611 13.179 ( -0.000 1.691 3.638) 4.012 13.216 ( -0.000 1.037 5.007) 5.113 13.829 ( -0.000 -1.084 3.526) 3.689 13.950 ( -0.000 4.370 3.585) 5.652 14.017 ( 0.000 -4.037 -3.490) 5.337 14.170 ( 0.000 4.189 -2.606) 4.934 14.696 ( -0.000 -0.926 12.910) 12.943 15.199 ( -0.000 -10.069 11.199) 15.060 15.378 ( -0.000 -4.628 7.475) 8.792 15.473 ( -0.000 0.491 4.152) 4.181 15.611 ( 0.000 -6.676 -2.639) 7.179 15.675 ( 0.000 -9.905 -0.243) 9.908 15.837 ( 0.000 3.558 -10.412) 11.003 16.199 ( -0.000 13.509 -3.171) 13.876 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( -9.926 -14.499 10.106) 20.270 2.606 ( -9.043 -12.208 7.958) 17.151 2.780 ( -17.620 -6.685 7.815) 20.401 2.902 ( -1.352 -10.430 -9.018) 13.854 2.979 ( 3.163 -1.071 5.463) 6.402 3.045 ( -1.131 -10.237 3.913) 11.017 3.150 ( 1.407 1.778 4.391) 4.941 3.248 ( 2.056 1.488 3.993) 4.731 3.258 ( 0.991 1.337 -2.700) 3.172 3.353 ( 7.720 4.010 0.717) 8.729 3.492 ( 7.278 2.085 0.204) 7.573 3.657 ( -0.578 5.629 -3.260) 6.530 3.805 ( 2.205 7.642 0.626) 7.978 4.013 ( -5.095 2.620 -3.149) 6.537 4.032 ( -7.237 1.867 -8.836) 11.573 4.107 ( 9.440 7.920 -4.287) 13.047 4.352 ( -11.000 -0.326 4.584) 11.922 4.445 ( 5.750 -0.001 0.730) 5.796 4.695 ( 5.497 -7.008 6.256) 10.885 4.868 ( 3.512 -3.907 2.519) 5.826 4.971 ( -1.507 -0.889 -7.153) 7.364 5.106 ( -3.591 -3.118 -10.321) 11.364 5.204 ( -5.887 3.538 0.995) 6.940 5.319 ( 4.275 3.555 5.315) 7.692 5.345 ( 3.861 3.416 0.217) 5.160 5.484 ( -2.600 10.205 -3.024) 10.957 5.653 ( 7.703 4.390 -6.662) 11.090 5.722 ( 0.535 1.610 -12.996) 13.106 6.066 ( -2.233 -2.396 -1.660) 3.673 6.118 ( 4.498 -1.320 -3.428) 5.807 6.734 ( 0.262 2.610 20.136) 20.307 7.133 ( 1.075 -0.157 -2.874) 3.073 7.533 ( -1.501 -3.774 6.821) 7.939 7.866 ( -0.876 -6.270 -9.072) 11.063 8.020 ( 3.186 8.354 9.727) 13.212 8.442 ( 2.229 9.699 -10.787) 14.677 8.769 ( 0.254 -4.861 6.408) 8.047 8.977 ( -4.155 -5.875 -4.713) 8.602 9.662 ( -3.738 -7.400 4.934) 9.648 9.771 ( -2.580 -8.195 -1.445) 8.712 10.147 ( 1.147 5.140 4.540) 6.953 10.200 ( -2.496 5.159 0.317) 5.739 10.573 ( 2.606 -4.481 -0.982) 5.276 10.652 ( 1.555 -2.303 -3.249) 4.275 10.891 ( -1.042 9.153 0.962) 9.262 10.968 ( 4.164 5.593 -1.940) 7.238 11.457 ( -1.930 -1.790 4.698) 5.385 11.509 ( -0.357 -0.800 4.122) 4.214 11.569 ( -3.701 -1.876 -1.495) 4.410 11.685 ( 1.335 -2.326 -2.515) 3.677 11.907 ( 2.711 -0.032 -3.886) 4.738 11.988 ( 0.148 2.178 -7.656) 7.961 13.247 ( 2.055 1.035 2.509) 3.404 13.270 ( -0.120 0.555 2.174) 2.247 13.800 ( -6.358 -1.387 3.982) 7.629 13.938 ( -0.188 -2.650 -3.670) 4.531 14.082 ( 5.964 3.832 2.829) 7.632 14.177 ( -0.691 4.709 -2.526) 5.388 14.832 ( -1.521 -4.679 14.094) 14.929 15.089 ( -13.794 -10.420 6.717) 18.546 15.364 ( -8.467 -11.650 -4.529) 15.097 15.432 ( 4.166 -9.392 -0.501) 10.286 15.483 ( 0.923 -2.796 1.130) 3.154 15.637 ( -0.829 -1.033 -5.690) 5.842 15.903 ( 3.751 8.368 7.419) 11.795 16.257 ( 2.387 8.926 -7.177) 11.700 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -17.716 -11.218 9.776) 23.136 2.348 ( -21.892 -10.900 1.492) 24.501 2.583 ( -1.523 -14.587 5.412) 15.633 2.687 ( 0.446 -12.838 -8.438) 15.369 3.000 ( -2.025 -1.851 1.208) 2.997 3.068 ( 4.292 -4.279 0.498) 6.081 3.208 ( -0.379 4.205 3.073) 5.222 3.254 ( 0.364 3.371 -1.579) 3.740 3.368 ( 0.263 3.197 5.582) 6.438 3.399 ( -4.381 7.843 -2.949) 9.456 3.617 ( 3.680 -1.481 -7.435) 8.427 3.690 ( 14.250 -1.105 0.210) 14.294 3.848 ( -10.829 2.296 5.406) 12.319 3.934 ( 0.819 1.940 3.667) 4.228 4.010 ( -2.532 9.357 3.655) 10.359 4.231 ( 7.127 3.285 -6.279) 10.050 4.302 ( -4.730 0.788 5.983) 7.668 4.513 ( 7.591 -5.959 -3.738) 10.349 4.759 ( -0.538 -5.626 0.887) 5.721 4.802 ( -2.662 -5.861 -8.042) 10.301 4.885 ( -1.747 4.299 -2.493) 5.268 4.970 ( 5.005 -0.039 -2.615) 5.647 5.152 ( -8.575 3.331 5.550) 10.743 5.403 ( 7.928 -3.601 -3.936) 9.556 5.493 ( -2.704 8.061 -3.354) 9.140 5.530 ( 6.644 4.616 6.096) 10.130 5.630 ( -1.285 2.634 3.999) 4.958 5.775 ( 6.473 3.199 -7.260) 10.239 6.004 ( -3.781 0.073 -0.196) 3.787 6.093 ( 3.100 -1.552 -6.167) 7.075 6.961 ( -0.514 3.237 13.183) 13.584 7.133 ( 5.296 1.840 -6.431) 8.532 7.574 ( -2.578 -0.289 7.226) 7.677 7.726 ( 2.747 -2.347 -9.124) 9.813 8.253 ( 0.418 3.816 12.163) 12.755 8.413 ( 4.066 4.515 -9.595) 11.357 8.785 ( -7.572 -3.576 -4.791) 9.648 8.812 ( 2.475 -3.017 3.127) 5.001 9.596 ( -4.130 -5.093 2.385) 6.978 9.641 ( -2.615 -5.849 -2.292) 6.805 10.160 ( -6.753 1.494 1.472) 7.072 10.240 ( 1.519 -0.809 3.121) 3.564 10.558 ( -1.294 -0.375 -0.447) 1.419 10.667 ( 7.881 -1.046 -3.658) 8.751 10.961 ( -2.616 7.303 3.166) 8.379 11.074 ( 6.340 2.990 -0.573) 7.033 11.439 ( -5.461 -1.436 1.328) 5.801 11.469 ( -0.624 -1.523 3.007) 3.428 11.604 ( 1.987 0.854 2.153) 3.052 11.659 ( 0.931 -1.035 -3.304) 3.585 11.904 ( 1.033 0.394 -0.624) 1.269 11.934 ( 0.683 1.603 -4.870) 5.173 13.267 ( -2.188 -0.158 0.172) 2.200 13.305 ( 2.925 -0.085 -0.184) 2.932 13.767 ( -4.580 -0.129 5.434) 7.108 13.884 ( 2.504 -3.225 -2.811) 4.957 14.167 ( -3.319 6.973 -1.455) 7.858 14.246 ( 7.556 2.816 2.460) 8.431 14.827 ( -11.160 -10.396 2.815) 15.509 14.882 ( -5.100 -11.175 5.261) 13.363 15.115 ( -10.363 -5.550 1.222) 11.819 15.299 ( 0.074 -11.127 -9.219) 14.450 15.535 ( -0.453 0.097 2.651) 2.691 15.547 ( -1.433 1.926 -1.433) 2.795 16.120 ( -0.156 4.806 8.808) 10.035 16.263 ( 5.694 4.155 -7.182) 10.063 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 0.000 -22.289 6.669) 23.266 2.585 ( 0.000 -17.712 -5.836) 18.649 2.796 ( 0.000 -7.663 2.027) 7.927 2.823 ( 0.000 -5.297 -6.603) 8.465 3.017 ( -0.000 -8.468 3.228) 9.062 3.123 ( -0.000 -3.515 12.095) 12.596 3.129 ( -0.000 0.170 1.530) 1.540 3.236 ( 0.000 2.101 -2.020) 2.915 3.258 ( 0.000 0.556 -0.420) 0.697 3.387 ( 0.000 0.164 -3.574) 3.577 3.443 ( -0.000 7.813 11.598) 13.984 3.760 ( -0.000 9.305 -1.753) 9.469 3.816 ( -0.000 3.622 -0.121) 3.624 3.961 ( 0.000 0.574 -9.057) 9.075 3.998 ( 0.000 6.152 -10.412) 12.094 4.110 ( -0.000 8.535 2.810) 8.986 4.372 ( 0.000 -3.729 -3.223) 4.928 4.535 ( -0.000 5.901 1.072) 5.998 4.663 ( -0.000 -6.329 10.763) 12.486 4.819 ( -0.000 -7.080 5.104) 8.728 4.946 ( 0.000 2.601 -2.909) 3.902 4.996 ( 0.000 -5.192 -7.569) 9.179 5.228 ( 0.000 -3.612 -9.022) 9.718 5.345 ( -0.000 3.532 1.757) 3.945 5.373 ( -0.000 7.490 5.167) 9.099 5.553 ( 0.000 8.772 -6.087) 10.678 5.590 ( -0.000 8.057 -2.444) 8.419 5.650 ( -0.000 4.484 0.850) 4.564 6.034 ( 0.000 -4.919 -1.063) 5.033 6.067 ( -0.000 -0.806 1.305) 1.534 6.973 ( -0.000 4.380 14.008) 14.677 7.058 ( 0.000 0.112 -7.628) 7.629 7.614 ( -0.000 -3.870 8.508) 9.346 7.720 ( 0.000 -3.660 -7.112) 7.999 8.190 ( -0.000 7.655 10.074) 12.652 8.359 ( 0.000 10.016 -13.699) 16.970 8.787 ( -0.000 -8.681 6.513) 10.852 8.907 ( 0.000 -4.253 -4.401) 6.120 9.685 ( -0.000 -7.677 4.534) 8.916 9.702 ( 0.000 -7.839 -1.693) 8.019 10.169 ( 0.000 -0.015 -1.560) 1.560 10.260 ( 0.000 4.927 -1.899) 5.280 10.544 ( -0.000 -2.410 2.787) 3.684 10.629 ( -0.000 2.160 1.522) 2.643 10.929 ( 0.000 3.750 -4.570) 5.911 10.996 ( -0.000 10.039 0.853) 10.076 11.472 ( 0.000 -4.296 1.004) 4.411 11.557 ( 0.000 -4.088 -4.275) 5.915 11.597 ( -0.000 0.754 7.660) 7.697 11.606 ( 0.000 0.391 -1.683) 1.728 11.884 ( -0.000 1.468 0.703) 1.628 11.919 ( 0.000 1.334 -5.169) 5.338 13.261 ( -0.000 -0.551 1.557) 1.652 13.295 ( -0.000 1.280 0.599) 1.413 13.841 ( 0.000 -4.874 -2.955) 5.700 13.906 ( -0.000 1.456 0.320) 1.490 14.072 ( -0.000 1.175 2.039) 2.353 14.215 ( -0.000 7.713 -2.011) 7.971 14.936 ( -0.000 -12.017 10.013) 15.642 15.169 ( 0.000 -10.265 -11.936) 15.743 15.181 ( 0.000 -14.456 1.841) 14.573 15.350 ( -0.000 -9.668 6.520) 11.661 15.467 ( -0.000 0.280 2.202) 2.220 15.603 ( 0.000 0.418 -4.178) 4.199 16.032 ( -0.000 5.845 8.479) 10.299 16.221 ( 0.000 9.349 -9.283) 13.175 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( -0.000 0.000 8.482) 8.482 2.926 ( -0.000 0.000 8.482) 8.482 2.980 ( -0.000 0.000 4.957) 4.957 2.980 ( -0.000 0.000 4.957) 4.957 2.987 ( -0.000 0.000 3.976) 3.976 3.180 ( -0.000 0.000 9.092) 9.092 3.195 ( 0.000 0.000 2.072) 2.072 3.195 ( -0.000 0.000 2.072) 2.072 3.239 ( 0.000 -0.000 -0.318) 0.318 3.280 ( 0.000 -0.000 -2.583) 2.583 3.280 ( 0.000 -0.000 -2.583) 2.583 3.637 ( -0.000 0.000 4.379) 4.379 3.637 ( -0.000 0.000 4.379) 4.379 3.791 ( 0.000 -0.000 -6.183) 6.183 4.038 ( 0.000 -0.000 -13.942) 13.942 4.038 ( 0.000 -0.000 -13.942) 13.942 4.384 ( -0.000 0.000 3.040) 3.040 4.466 ( -0.000 0.000 0.049) 0.049 4.912 ( -0.000 -0.000 3.726) 3.726 4.912 ( -0.000 -0.000 3.726) 3.726 4.982 ( 0.000 -0.000 0.374) 0.374 4.982 ( 0.000 0.000 0.374) 0.374 5.245 ( -0.000 0.000 0.259) 0.259 5.245 ( -0.000 0.000 0.259) 0.259 5.298 ( -0.000 0.000 1.992) 1.992 5.404 ( 0.000 -0.000 -8.073) 8.073 5.404 ( 0.000 -0.000 -8.073) 8.073 5.682 ( 0.000 -0.000 -19.356) 19.356 6.116 ( -0.000 0.000 1.230) 1.230 6.136 ( 0.000 -0.000 -2.906) 2.906 6.701 ( -0.000 0.000 20.489) 20.489 7.132 ( 0.000 -0.000 -4.476) 4.476 7.734 ( -0.000 0.000 8.496) 8.496 7.734 ( -0.000 0.000 8.496) 8.496 8.120 ( 0.000 -0.000 -10.617) 10.617 8.120 ( 0.000 -0.000 -10.617) 10.617 8.861 ( -0.000 0.000 8.551) 8.551 9.106 ( 0.000 -0.000 -4.696) 4.696 9.924 ( -0.000 0.000 4.719) 4.719 9.924 ( -0.000 0.000 4.719) 4.719 10.017 ( 0.000 -0.000 -0.953) 0.953 10.017 ( -0.000 0.000 -0.953) 0.953 10.691 ( 0.000 0.000 -0.099) 0.099 10.691 ( -0.000 0.000 -0.099) 0.099 10.767 ( 0.000 -0.000 -2.968) 2.968 10.767 ( 0.000 -0.000 -2.968) 2.968 11.501 ( -0.000 0.000 5.457) 5.457 11.501 ( -0.000 0.000 5.457) 5.457 11.689 ( 0.000 -0.000 -4.191) 4.191 11.689 ( 0.000 -0.000 -4.191) 4.191 11.874 ( 0.000 -0.000 -3.413) 3.413 11.951 ( 0.000 -0.000 -7.784) 7.784 13.212 ( -0.000 0.000 3.965) 3.965 13.259 ( -0.000 0.000 2.813) 2.813 13.924 ( -0.000 0.000 4.045) 4.045 13.924 ( -0.000 0.000 4.045) 4.045 14.059 ( 0.000 -0.000 -3.216) 3.216 14.059 ( 0.000 -0.000 -3.216) 3.216 14.897 ( -0.000 0.000 17.812) 17.812 15.442 ( -0.000 0.000 1.058) 1.058 15.538 ( -0.000 0.000 13.357) 13.357 15.538 ( -0.000 0.000 13.357) 13.357 15.576 ( 0.000 -0.000 -3.327) 3.327 15.612 ( 0.000 -0.000 -17.564) 17.564 15.902 ( 0.000 -0.000 -5.483) 5.483 15.902 ( 0.000 -0.000 -5.483) 5.483 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.798 ( -14.045 -8.109 7.272) 17.773 2.861 ( -9.497 -5.483 4.147) 11.724 2.926 ( -9.952 -5.746 -3.706) 12.075 2.967 ( -5.290 -3.054 -4.709) 7.713 3.103 ( 2.388 1.379 5.852) 6.469 3.115 ( -2.182 -1.260 1.907) 3.160 3.162 ( -2.556 -1.476 1.403) 3.268 3.268 ( -0.825 -0.476 -1.930) 2.152 3.271 ( 2.664 1.538 4.831) 5.727 3.277 ( 2.137 1.234 -0.311) 2.487 3.524 ( 8.605 4.968 10.517) 14.468 3.540 ( -3.189 -1.841 -9.954) 10.613 3.768 ( 4.877 2.816 10.300) 11.739 3.868 ( -0.344 -0.199 -10.302) 10.310 3.913 ( 1.757 1.014 -7.987) 8.240 3.931 ( 12.118 6.997 -1.856) 14.116 4.418 ( -4.197 -2.423 0.990) 4.947 4.445 ( 2.862 1.653 1.746) 3.738 4.852 ( -3.281 -1.894 4.070) 5.560 4.912 ( -2.592 -1.496 -6.128) 6.820 4.980 ( -2.205 -1.273 5.484) 6.046 5.019 ( -2.254 -1.302 -6.165) 6.692 5.236 ( -4.230 -2.442 2.917) 5.689 5.254 ( 3.615 2.087 1.629) 4.481 5.330 ( 4.036 2.330 -4.899) 6.762 5.351 ( 5.030 2.904 4.685) 7.462 5.515 ( 9.932 5.734 -2.035) 11.648 5.520 ( 3.225 1.862 -10.264) 10.919 6.095 ( -2.575 -1.486 0.023) 2.973 6.109 ( -0.871 -0.503 -1.210) 1.574 6.919 ( 0.503 0.290 14.319) 14.331 7.061 ( 0.963 0.556 -8.426) 8.499 7.704 ( -6.361 -3.672 9.489) 11.999 7.835 ( -6.057 -3.497 -10.934) 12.980 8.027 ( 9.027 5.212 11.794) 15.740 8.166 ( 8.993 5.192 -11.620) 15.584 8.917 ( -3.589 -2.072 6.946) 8.089 8.991 ( -4.821 -2.784 -6.082) 8.246 9.817 ( -7.787 -4.496 3.156) 9.530 9.862 ( -6.780 -3.915 -2.469) 8.209 10.111 ( 5.261 3.037 2.285) 6.490 10.129 ( 5.814 3.357 0.455) 6.729 10.625 ( -2.651 -1.530 0.449) 3.093 10.644 ( -2.744 -1.584 -3.384) 4.636 10.804 ( 4.677 2.700 2.752) 6.062 10.856 ( 7.132 4.118 -2.152) 8.512 11.551 ( -1.977 -1.141 5.884) 6.311 11.563 ( -0.805 -0.465 3.585) 3.703 11.578 ( -3.125 -1.804 -2.518) 4.400 11.656 ( 1.008 0.582 -5.505) 5.627 11.866 ( 1.338 0.772 -0.293) 1.572 11.890 ( 1.006 0.581 -4.248) 4.404 13.263 ( 0.983 0.568 2.301) 2.566 13.276 ( 0.163 0.094 -0.302) 0.356 13.885 ( -4.908 -2.834 3.929) 6.896 13.953 ( -2.486 -1.435 -3.032) 4.176 14.057 ( 4.029 2.326 2.481) 5.273 14.085 ( 3.555 2.053 -2.525) 4.820 15.093 ( -3.143 -1.814 18.324) 18.680 15.273 ( -10.420 -6.016 -10.793) 16.164 15.409 ( -7.861 -4.538 2.051) 9.305 15.515 ( -1.238 -0.715 -2.916) 3.248 15.562 ( -2.500 -1.443 1.436) 3.224 15.602 ( -8.533 -4.927 -6.032) 11.553 15.899 ( 9.908 5.720 12.073) 16.633 16.020 ( 9.051 5.226 -9.498) 14.123 =================== 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 1156.393 1156.393 1625.102 0.000 -0.000 0.000 3/22638 20.0 245.276 245.276 306.101 0.000 -0.000 0.000 3/22638 30.0 85.002 85.002 106.467 0.000 -0.000 0.000 3/22638 40.0 43.326 43.326 55.110 0.000 -0.000 0.000 3/22638 50.0 27.319 27.319 35.437 0.000 -0.000 0.000 3/22638 60.0 19.441 19.441 25.756 0.000 -0.000 0.000 3/22638 70.0 14.893 14.893 20.148 0.000 -0.000 0.000 3/22638 80.0 11.981 11.981 16.520 0.000 -0.000 0.000 3/22638 90.0 9.978 9.978 13.989 0.000 -0.000 0.000 3/22638 100.0 8.528 8.528 12.124 0.000 -0.000 0.000 3/22638 110.0 7.436 7.436 10.696 0.000 -0.000 0.000 3/22638 120.0 6.589 6.589 9.569 0.000 -0.000 0.000 3/22638 130.0 5.915 5.915 8.658 0.000 -0.000 0.000 3/22638 140.0 5.367 5.367 7.907 0.000 -0.000 0.000 3/22638 150.0 4.914 4.914 7.278 0.000 -0.000 0.000 3/22638 160.0 4.533 4.533 6.744 0.000 -0.000 0.000 3/22638 170.0 4.209 4.209 6.285 0.000 -0.000 0.000 3/22638 180.0 3.930 3.930 5.887 0.000 -0.000 0.000 3/22638 190.0 3.688 3.688 5.538 0.000 -0.000 0.000 3/22638 200.0 3.474 3.474 5.229 0.000 -0.000 0.000 3/22638 210.0 3.286 3.286 4.954 0.000 -0.000 0.000 3/22638 220.0 3.117 3.117 4.708 0.000 -0.000 0.000 3/22638 230.0 2.966 2.966 4.486 0.000 -0.000 0.000 3/22638 240.0 2.829 2.829 4.284 0.000 -0.000 0.000 3/22638 250.0 2.705 2.705 4.101 0.000 -0.000 0.000 3/22638 260.0 2.592 2.592 3.933 0.000 -0.000 0.000 3/22638 270.0 2.488 2.488 3.779 0.000 -0.000 0.000 3/22638 280.0 2.393 2.393 3.637 0.000 -0.000 0.000 3/22638 290.0 2.305 2.305 3.505 0.000 -0.000 0.000 3/22638 300.0 2.223 2.223 3.383 0.000 -0.000 0.000 3/22638 310.0 2.148 2.148 3.269 0.000 -0.000 0.000 3/22638 320.0 2.077 2.077 3.163 0.000 -0.000 0.000 3/22638 330.0 2.011 2.011 3.064 0.000 -0.000 0.000 3/22638 340.0 1.949 1.949 2.971 0.000 -0.000 0.000 3/22638 350.0 1.891 1.891 2.884 0.000 -0.000 0.000 3/22638 360.0 1.836 1.836 2.801 0.000 -0.000 0.000 3/22638 370.0 1.785 1.785 2.724 0.000 -0.000 0.000 3/22638 380.0 1.736 1.736 2.650 0.000 -0.000 0.000 3/22638 390.0 1.690 1.690 2.581 0.000 -0.000 0.000 3/22638 400.0 1.647 1.647 2.515 0.000 -0.000 0.000 3/22638 410.0 1.605 1.605 2.452 0.000 -0.000 0.000 3/22638 420.0 1.566 1.566 2.393 0.000 -0.000 0.000 3/22638 430.0 1.529 1.529 2.336 0.000 -0.000 0.000 3/22638 440.0 1.493 1.493 2.282 0.000 -0.000 0.000 3/22638 450.0 1.459 1.459 2.231 0.000 -0.000 0.000 3/22638 460.0 1.427 1.427 2.181 0.000 -0.000 0.000 3/22638 470.0 1.396 1.396 2.134 0.000 -0.000 0.000 3/22638 480.0 1.366 1.366 2.089 0.000 -0.000 0.000 3/22638 490.0 1.338 1.338 2.046 0.000 -0.000 0.000 3/22638 500.0 1.311 1.311 2.005 0.000 -0.000 0.000 3/22638 510.0 1.285 1.285 1.965 0.000 -0.000 0.000 3/22638 520.0 1.260 1.260 1.927 0.000 -0.000 0.000 3/22638 530.0 1.235 1.235 1.890 0.000 -0.000 0.000 3/22638 540.0 1.212 1.212 1.855 0.000 -0.000 0.000 3/22638 550.0 1.190 1.190 1.821 0.000 -0.000 0.000 3/22638 560.0 1.168 1.168 1.788 0.000 -0.000 0.000 3/22638 570.0 1.148 1.148 1.756 0.000 -0.000 0.000 3/22638 580.0 1.128 1.128 1.726 0.000 -0.000 0.000 3/22638 590.0 1.108 1.108 1.696 0.000 -0.000 0.000 3/22638 600.0 1.090 1.090 1.668 0.000 -0.000 0.000 3/22638 610.0 1.072 1.072 1.640 0.000 -0.000 0.000 3/22638 620.0 1.054 1.054 1.614 0.000 -0.000 0.000 3/22638 630.0 1.037 1.037 1.588 0.000 -0.000 0.000 3/22638 640.0 1.021 1.021 1.563 0.000 -0.000 0.000 3/22638 650.0 1.005 1.005 1.539 0.000 -0.000 0.000 3/22638 660.0 0.990 0.990 1.515 0.000 -0.000 0.000 3/22638 670.0 0.975 0.975 1.493 0.000 -0.000 0.000 3/22638 680.0 0.960 0.960 1.471 0.000 -0.000 0.000 3/22638 690.0 0.946 0.946 1.449 0.000 -0.000 0.000 3/22638 700.0 0.933 0.933 1.428 0.000 -0.000 0.000 3/22638 710.0 0.919 0.919 1.408 0.000 -0.000 0.000 3/22638 720.0 0.907 0.907 1.389 0.000 -0.000 0.000 3/22638 730.0 0.894 0.894 1.370 0.000 -0.000 0.000 3/22638 740.0 0.882 0.882 1.351 0.000 -0.000 0.000 3/22638 750.0 0.870 0.870 1.333 0.000 -0.000 0.000 3/22638 760.0 0.859 0.859 1.315 0.000 -0.000 0.000 3/22638 770.0 0.847 0.847 1.298 0.000 -0.000 0.000 3/22638 780.0 0.836 0.836 1.281 0.000 -0.000 0.000 3/22638 790.0 0.826 0.826 1.265 0.000 -0.000 0.000 3/22638 800.0 0.815 0.815 1.249 0.000 -0.000 0.000 3/22638 810.0 0.805 0.805 1.234 0.000 -0.000 0.000 3/22638 820.0 0.795 0.795 1.219 0.000 -0.000 0.000 3/22638 830.0 0.786 0.786 1.204 0.000 -0.000 0.000 3/22638 840.0 0.776 0.776 1.190 0.000 -0.000 0.000 3/22638 850.0 0.767 0.767 1.176 0.000 -0.000 0.000 3/22638 860.0 0.758 0.758 1.162 0.000 -0.000 0.000 3/22638 870.0 0.749 0.749 1.149 0.000 -0.000 0.000 3/22638 880.0 0.741 0.741 1.135 0.000 -0.000 0.000 3/22638 890.0 0.733 0.733 1.123 0.000 -0.000 0.000 3/22638 900.0 0.724 0.724 1.110 0.000 -0.000 0.000 3/22638 910.0 0.716 0.716 1.098 0.000 -0.000 0.000 3/22638 920.0 0.709 0.709 1.086 0.000 -0.000 0.000 3/22638 930.0 0.701 0.701 1.074 0.000 -0.000 0.000 3/22638 940.0 0.693 0.693 1.063 0.000 -0.000 0.000 3/22638 950.0 0.686 0.686 1.052 0.000 -0.000 0.000 3/22638 960.0 0.679 0.679 1.041 0.000 -0.000 0.000 3/22638 970.0 0.672 0.672 1.030 0.000 -0.000 0.000 3/22638 980.0 0.665 0.665 1.019 0.000 -0.000 0.000 3/22638 990.0 0.658 0.658 1.009 0.000 -0.000 0.000 3/22638 1000.0 0.652 0.652 0.999 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 2026-01-08 08:23:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|