----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:13:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.195565095210656 3.577011175501714 5.182142616666662 b -6.195565095210644 3.577011175501714 5.182142616666662 c 0.000000000000006 -7.154022351003439 5.182142616666662 Atomic positions (fractional): *1 Cl 0.21474579500316 0.56069506601905 0.42957516572986 35.453 2 Cl 0.42957516572986 0.21474579500316 0.56069506601905 35.453 3 Cl 0.56069506601905 0.42957516572986 0.21474579500316 35.453 4 Cl 0.28525420499684 0.07042483427015 0.93930493398095 35.453 5 Cl 0.93930493398095 0.28525420499684 0.07042483427014 35.453 6 Cl 0.07042483427014 0.93930493398095 0.28525420499684 35.453 7 Cl 0.78525420499684 0.43930493398095 0.57042483427014 35.453 8 Cl 0.57042483427014 0.78525420499684 0.43930493398095 35.453 9 Cl 0.43930493398095 0.57042483427014 0.78525420499684 35.453 10 Cl 0.71474579500316 0.92957516572986 0.06069506601905 35.453 11 Cl 0.92957516572986 0.06069506601905 0.71474579500316 35.453 12 Cl 0.06069506601905 0.71474579500316 0.92957516572986 35.453 *13 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 14 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 *15 Rb 0.62479335057827 0.25000000000000 0.87520664942173 85.468 16 Rb 0.87520664942173 0.62479335057827 0.25000000000000 85.468 17 Rb 0.25000000000000 0.87520664942174 0.62479335057827 85.468 18 Rb 0.37520664942173 0.75000000000000 0.12479335057827 85.468 19 Rb 0.12479335057827 0.37520664942173 0.75000000000000 85.468 20 Rb 0.75000000000000 0.12479335057827 0.37520664942173 85.468 *21 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 22 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.391130190421300 0.000000000000000 0.000000000000000 b -6.195565095210650 10.731033526505154 0.000000000000000 c 0.000000000000000 0.000000000000000 15.546427850000001 Atomic positions (fractional): *1 Cl 0.14640711941914 0.63876350985417 0.06833867558402 35.453 > 1 2 Cl 0.36123649014583 0.50764360956498 0.06833867558402 35.453 > 2 3 Cl 0.49235639043502 0.85359288058086 0.06833867558402 35.453 > 3 4 Cl 0.18692621391419 0.15902305710169 0.09832799108265 35.453 > 4 5 Cl 0.84097694289831 0.02790315681250 0.09832799108265 35.453 > 5 6 Cl 0.97209684318750 0.81307378608581 0.09832799108265 35.453 > 6 7 Cl 0.52025954724753 0.69456982347917 0.26499465774931 35.453 > 7 8 Cl 0.30543017652083 0.82568972376836 0.26499465774931 35.453 > 8 9 Cl 0.17431027623164 0.47974045275247 0.26499465774931 35.453 > 9 10 Cl 0.47974045275247 0.17431027623164 0.23500534225069 35.453 > 10 11 Cl 0.69456982347917 0.52025954724753 0.23500534225069 35.453 > 11 12 Cl 0.82568972376836 0.30543017652083 0.23500534225069 35.453 > 12 13 Cl 0.81307378608581 0.97209684318750 0.40167200891735 35.453 > 1 14 Cl 0.02790315681250 0.84097694289831 0.40167200891735 35.453 > 2 15 Cl 0.15902305710169 0.18692621391419 0.40167200891735 35.453 > 3 16 Cl 0.85359288058086 0.49235639043503 0.43166132441598 35.453 > 4 17 Cl 0.50764360956497 0.36123649014583 0.43166132441598 35.453 > 5 18 Cl 0.63876350985416 0.14640711941914 0.43166132441598 35.453 > 6 19 Cl 0.18692621391419 0.02790315681250 0.59832799108265 35.453 > 7 20 Cl 0.97209684318750 0.15902305710169 0.59832799108265 35.453 > 8 21 Cl 0.84097694289831 0.81307378608581 0.59832799108265 35.453 > 9 22 Cl 0.14640711941914 0.50764360956498 0.56833867558402 35.453 > 10 23 Cl 0.36123649014583 0.85359288058086 0.56833867558402 35.453 > 11 24 Cl 0.49235639043502 0.63876350985417 0.56833867558402 35.453 > 12 25 Cl 0.47974045275247 0.30543017652083 0.73500534225069 35.453 > 1 26 Cl 0.69456982347917 0.17431027623164 0.73500534225069 35.453 > 2 27 Cl 0.82568972376836 0.52025954724752 0.73500534225069 35.453 > 3 28 Cl 0.52025954724753 0.82568972376836 0.76499465774931 35.453 > 4 29 Cl 0.17431027623164 0.69456982347917 0.76499465774931 35.453 > 5 30 Cl 0.30543017652083 0.47974045275247 0.76499465774931 35.453 > 6 31 Cl 0.85359288058086 0.36123649014583 0.93166132441598 35.453 > 7 32 Cl 0.63876350985417 0.49235639043502 0.93166132441598 35.453 > 8 33 Cl 0.50764360956498 0.14640711941914 0.93166132441598 35.453 > 9 34 Cl 0.81307378608581 0.84097694289831 0.90167200891735 35.453 > 10 35 Cl 0.02790315681250 0.18692621391419 0.90167200891735 35.453 > 11 36 Cl 0.15902305710169 0.97209684318750 0.90167200891735 35.453 > 12 *37 Rb 0.33333333333333 0.66666666666667 0.41666666666667 85.468 > 13 38 Rb 0.33333333333333 0.66666666666667 0.91666666666667 85.468 > 14 *39 Rb 0.37479335057827 0.37479335057827 0.25000000000000 85.468 > 15 40 Rb 0.62520664942173 0.00000000000000 0.25000000000000 85.468 > 16 41 Rb 0.00000000000000 0.62520664942173 0.25000000000000 85.468 > 17 42 Rb 0.29187331608840 0.95853998275507 0.08333333333333 85.468 > 18 43 Rb 0.04146001724493 0.33333333333333 0.08333333333333 85.468 > 19 44 Rb 0.66666666666667 0.70812668391160 0.08333333333333 85.468 > 20 45 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 13 46 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 14 47 Rb 0.04146001724493 0.70812668391160 0.58333333333333 85.468 > 15 48 Rb 0.29187331608840 0.33333333333333 0.58333333333333 85.468 > 16 49 Rb 0.66666666666667 0.95853998275507 0.58333333333333 85.468 > 17 50 Rb 0.95853998275507 0.29187331608840 0.41666666666667 85.468 > 18 51 Rb 0.70812668391160 0.66666666666667 0.41666666666667 85.468 > 19 52 Rb 0.33333333333333 0.04146001724493 0.41666666666667 85.468 > 20 53 Rb 0.66666666666667 0.33333333333333 0.08333333333333 85.468 > 13 54 Rb 0.66666666666667 0.33333333333333 0.58333333333333 85.468 > 14 55 Rb 0.70812668391160 0.04146001724493 0.91666666666667 85.468 > 15 56 Rb 0.95853998275507 0.66666666666667 0.91666666666667 85.468 > 16 57 Rb 0.33333333333333 0.29187331608840 0.91666666666667 85.468 > 17 58 Rb 0.62520664942173 0.62520664942173 0.75000000000000 85.468 > 18 59 Rb 0.37479335057827 0.00000000000000 0.75000000000000 85.468 > 19 60 Rb 0.00000000000000 0.37479335057827 0.75000000000000 85.468 > 20 *61 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 21 62 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 22 63 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 21 64 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 22 65 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 21 66 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.391130190421300 0.000000000000000 0.000000000000000 b -6.195565095210650 10.731033526505154 0.000000000000000 c 0.000000000000000 0.000000000000000 15.546427850000001 Atomic positions (fractional): *1 Cl 0.14640711941914 0.63876350985417 0.06833867558402 35.453 > 1 2 Cl 0.36123649014583 0.50764360956498 0.06833867558402 35.453 > 2 3 Cl 0.49235639043502 0.85359288058086 0.06833867558402 35.453 > 3 4 Cl 0.18692621391419 0.15902305710169 0.09832799108265 35.453 > 4 5 Cl 0.84097694289831 0.02790315681250 0.09832799108265 35.453 > 5 6 Cl 0.97209684318750 0.81307378608581 0.09832799108265 35.453 > 6 7 Cl 0.52025954724753 0.69456982347917 0.26499465774931 35.453 > 7 8 Cl 0.30543017652083 0.82568972376836 0.26499465774931 35.453 > 8 9 Cl 0.17431027623164 0.47974045275247 0.26499465774931 35.453 > 9 10 Cl 0.47974045275247 0.17431027623164 0.23500534225069 35.453 > 10 11 Cl 0.69456982347917 0.52025954724753 0.23500534225069 35.453 > 11 12 Cl 0.82568972376836 0.30543017652083 0.23500534225069 35.453 > 12 13 Cl 0.81307378608581 0.97209684318750 0.40167200891735 35.453 > 1 14 Cl 0.02790315681250 0.84097694289831 0.40167200891735 35.453 > 2 15 Cl 0.15902305710169 0.18692621391419 0.40167200891735 35.453 > 3 16 Cl 0.85359288058086 0.49235639043503 0.43166132441598 35.453 > 4 17 Cl 0.50764360956497 0.36123649014583 0.43166132441598 35.453 > 5 18 Cl 0.63876350985416 0.14640711941914 0.43166132441598 35.453 > 6 19 Cl 0.18692621391419 0.02790315681250 0.59832799108265 35.453 > 7 20 Cl 0.97209684318750 0.15902305710169 0.59832799108265 35.453 > 8 21 Cl 0.84097694289831 0.81307378608581 0.59832799108265 35.453 > 9 22 Cl 0.14640711941914 0.50764360956498 0.56833867558402 35.453 > 10 23 Cl 0.36123649014583 0.85359288058086 0.56833867558402 35.453 > 11 24 Cl 0.49235639043502 0.63876350985417 0.56833867558402 35.453 > 12 25 Cl 0.47974045275247 0.30543017652083 0.73500534225069 35.453 > 1 26 Cl 0.69456982347917 0.17431027623164 0.73500534225069 35.453 > 2 27 Cl 0.82568972376836 0.52025954724752 0.73500534225069 35.453 > 3 28 Cl 0.52025954724753 0.82568972376836 0.76499465774931 35.453 > 4 29 Cl 0.17431027623164 0.69456982347917 0.76499465774931 35.453 > 5 30 Cl 0.30543017652083 0.47974045275247 0.76499465774931 35.453 > 6 31 Cl 0.85359288058086 0.36123649014583 0.93166132441598 35.453 > 7 32 Cl 0.63876350985417 0.49235639043502 0.93166132441598 35.453 > 8 33 Cl 0.50764360956498 0.14640711941914 0.93166132441598 35.453 > 9 34 Cl 0.81307378608581 0.84097694289831 0.90167200891735 35.453 > 10 35 Cl 0.02790315681250 0.18692621391419 0.90167200891735 35.453 > 11 36 Cl 0.15902305710169 0.97209684318750 0.90167200891735 35.453 > 12 *37 Rb 0.33333333333333 0.66666666666667 0.41666666666667 85.468 > 13 38 Rb 0.33333333333333 0.66666666666667 0.91666666666667 85.468 > 14 *39 Rb 0.37479335057827 0.37479335057827 0.25000000000000 85.468 > 15 40 Rb 0.62520664942173 0.00000000000000 0.25000000000000 85.468 > 16 41 Rb 0.00000000000000 0.62520664942173 0.25000000000000 85.468 > 17 42 Rb 0.29187331608840 0.95853998275507 0.08333333333333 85.468 > 18 43 Rb 0.04146001724493 0.33333333333333 0.08333333333333 85.468 > 19 44 Rb 0.66666666666667 0.70812668391160 0.08333333333333 85.468 > 20 45 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 13 46 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 14 47 Rb 0.04146001724493 0.70812668391160 0.58333333333333 85.468 > 15 48 Rb 0.29187331608840 0.33333333333333 0.58333333333333 85.468 > 16 49 Rb 0.66666666666667 0.95853998275507 0.58333333333333 85.468 > 17 50 Rb 0.95853998275507 0.29187331608840 0.41666666666667 85.468 > 18 51 Rb 0.70812668391160 0.66666666666667 0.41666666666667 85.468 > 19 52 Rb 0.33333333333333 0.04146001724493 0.41666666666667 85.468 > 20 53 Rb 0.66666666666667 0.33333333333333 0.08333333333333 85.468 > 13 54 Rb 0.66666666666667 0.33333333333333 0.58333333333333 85.468 > 14 55 Rb 0.70812668391160 0.04146001724493 0.91666666666667 85.468 > 15 56 Rb 0.95853998275507 0.66666666666667 0.91666666666667 85.468 > 16 57 Rb 0.33333333333333 0.29187331608840 0.91666666666667 85.468 > 17 58 Rb 0.62520664942173 0.62520664942173 0.75000000000000 85.468 > 18 59 Rb 0.37479335057827 0.00000000000000 0.75000000000000 85.468 > 19 60 Rb 0.00000000000000 0.37479335057827 0.75000000000000 85.468 > 20 *61 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 21 62 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 22 63 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 21 64 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 22 65 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 21 66 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6923305 -0.0000000 0.0000000 0.0000000 2.6923305 0.0000000 0.0000000 0.0000000 2.7120250 -------------------------- Born effective charges -------------------------- 1 Cl -1.3338001 -0.0463111 -0.2348265 -0.0152224 -1.0033315 -0.0084522 -0.2109485 -0.0104689 -1.2182374 2 Cl -1.1125934 0.1429361 0.1247331 0.1740248 -1.2245382 -0.1991396 0.1145406 -0.1774523 -1.2182374 3 Cl -1.0593039 -0.1432581 0.1100934 -0.1121694 -1.2778277 0.2075918 0.0964079 0.1879212 -1.2182374 4 Cl -1.1125934 -0.1429361 -0.1247331 -0.1740248 -1.2245382 -0.1991396 -0.1145406 -0.1774523 -1.2182374 5 Cl -1.3338001 0.0463111 0.2348265 0.0152224 -1.0033315 -0.0084522 0.2109485 -0.0104689 -1.2182374 6 Cl -1.0593039 0.1432581 -0.1100934 0.1121694 -1.2778277 0.2075918 -0.0964079 0.1879212 -1.2182374 7 Cl -1.3338001 -0.0463111 -0.2348265 -0.0152224 -1.0033315 -0.0084522 -0.2109485 -0.0104689 -1.2182374 8 Cl -1.1125934 0.1429361 0.1247331 0.1740248 -1.2245382 -0.1991396 0.1145406 -0.1774523 -1.2182374 9 Cl -1.0593039 -0.1432581 0.1100934 -0.1121694 -1.2778277 0.2075918 0.0964079 0.1879212 -1.2182374 10 Cl -1.1125934 -0.1429361 -0.1247331 -0.1740248 -1.2245382 -0.1991396 -0.1145406 -0.1774523 -1.2182374 11 Cl -1.0593039 0.1432581 -0.1100934 0.1121694 -1.2778277 0.2075918 -0.0964079 0.1879212 -1.2182374 12 Cl -1.3338001 0.0463111 0.2348265 0.0152224 -1.0033315 -0.0084522 0.2109485 -0.0104689 -1.2182374 13 Rb 0.9517305 -0.0000000 -0.0000000 -0.0000000 0.9517305 -0.0000000 -0.0000000 -0.0000000 1.6127809 14 Rb 0.9517305 -0.0000000 -0.0000000 -0.0000000 0.9517305 -0.0000000 -0.0000000 -0.0000000 1.6127809 15 Rb 1.3246677 -0.0810049 0.1586231 -0.0810049 1.2311313 -0.0915811 0.1413595 -0.0816140 1.1468574 16 Rb 1.1843631 -0.0000000 -0.0000000 -0.0000000 1.3714359 0.1831621 -0.0000000 0.1632279 1.1468574 17 Rb 1.3246677 0.0810049 -0.1586231 0.0810049 1.2311313 -0.0915811 -0.1413595 -0.0816140 1.1468574 18 Rb 1.3246677 -0.0810049 0.1586231 -0.0810049 1.2311313 -0.0915811 0.1413595 -0.0816140 1.1468574 19 Rb 1.1843631 -0.0000000 -0.0000000 -0.0000000 1.3714359 0.1831621 -0.0000000 0.1632279 1.1468574 20 Rb 1.3246677 0.0810049 -0.1586231 0.0810049 1.2311313 -0.0915811 -0.1413595 -0.0816140 1.1468574 21 Cd 2.2259659 -0.0408005 -0.0000000 0.0408005 2.2259659 -0.0000000 -0.0000000 -0.0000000 2.2560712 22 Cd 2.2259659 0.0408005 -0.0000000 -0.0408005 2.2259659 -0.0000000 -0.0000000 -0.0000000 2.2560712 ---------------------------------------------------------------------------- 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): 0.006 Solver_block: 100 / 240 - Time: 0.338 Solver_block: 200 / 240 - Time: 0.347 Solver_block: 240 / 240 - Time: 0.161 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.919 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 (xx) -0.00000000 (xx) 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 05:13:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:45]------------------------- 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 6.195565095210656 3.577011175501714 5.182142616666662 b -6.195565095210644 3.577011175501714 5.182142616666662 c 0.000000000000006 -7.154022351003439 5.182142616666662 Atomic positions (fractional): 1 Cl 0.21474579500316 0.56069506601905 0.42957516572986 35.453 2 Cl 0.42957516572986 0.21474579500316 0.56069506601905 35.453 3 Cl 0.56069506601905 0.42957516572986 0.21474579500316 35.453 4 Cl 0.28525420499684 0.07042483427015 0.93930493398095 35.453 5 Cl 0.93930493398095 0.28525420499684 0.07042483427014 35.453 6 Cl 0.07042483427014 0.93930493398095 0.28525420499684 35.453 7 Cl 0.78525420499684 0.43930493398095 0.57042483427014 35.453 8 Cl 0.57042483427014 0.78525420499684 0.43930493398095 35.453 9 Cl 0.43930493398095 0.57042483427014 0.78525420499684 35.453 10 Cl 0.71474579500316 0.92957516572986 0.06069506601905 35.453 11 Cl 0.92957516572986 0.06069506601905 0.71474579500316 35.453 12 Cl 0.06069506601905 0.71474579500316 0.92957516572986 35.453 13 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 14 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 15 Rb 0.62479335057827 0.25000000000000 0.87520664942173 85.468 16 Rb 0.87520664942173 0.62479335057827 0.25000000000000 85.468 17 Rb 0.25000000000000 0.87520664942174 0.62479335057827 85.468 18 Rb 0.37520664942173 0.75000000000000 0.12479335057827 85.468 19 Rb 0.12479335057827 0.37520664942173 0.75000000000000 85.468 20 Rb 0.75000000000000 0.12479335057827 0.37520664942173 85.468 21 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 22 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.391130190421300 0.000000000000000 0.000000000000000 b -6.195565095210650 10.731033526505154 0.000000000000000 c 0.000000000000000 0.000000000000000 15.546427850000001 Atomic positions (fractional): 1 Cl 0.14640711941914 0.63876350985417 0.06833867558402 35.453 > 1 2 Cl 0.36123649014583 0.50764360956498 0.06833867558402 35.453 > 2 3 Cl 0.49235639043502 0.85359288058086 0.06833867558402 35.453 > 3 4 Cl 0.18692621391419 0.15902305710169 0.09832799108265 35.453 > 4 5 Cl 0.84097694289831 0.02790315681250 0.09832799108265 35.453 > 5 6 Cl 0.97209684318750 0.81307378608581 0.09832799108265 35.453 > 6 7 Cl 0.52025954724753 0.69456982347917 0.26499465774931 35.453 > 7 8 Cl 0.30543017652083 0.82568972376836 0.26499465774931 35.453 > 8 9 Cl 0.17431027623164 0.47974045275247 0.26499465774931 35.453 > 9 10 Cl 0.47974045275247 0.17431027623164 0.23500534225069 35.453 > 10 11 Cl 0.69456982347917 0.52025954724753 0.23500534225069 35.453 > 11 12 Cl 0.82568972376836 0.30543017652083 0.23500534225069 35.453 > 12 13 Cl 0.81307378608581 0.97209684318750 0.40167200891735 35.453 > 1 14 Cl 0.02790315681250 0.84097694289831 0.40167200891735 35.453 > 2 15 Cl 0.15902305710169 0.18692621391419 0.40167200891735 35.453 > 3 16 Cl 0.85359288058086 0.49235639043503 0.43166132441598 35.453 > 4 17 Cl 0.50764360956497 0.36123649014583 0.43166132441598 35.453 > 5 18 Cl 0.63876350985416 0.14640711941914 0.43166132441598 35.453 > 6 19 Cl 0.18692621391419 0.02790315681250 0.59832799108265 35.453 > 7 20 Cl 0.97209684318750 0.15902305710169 0.59832799108265 35.453 > 8 21 Cl 0.84097694289831 0.81307378608581 0.59832799108265 35.453 > 9 22 Cl 0.14640711941914 0.50764360956498 0.56833867558402 35.453 > 10 23 Cl 0.36123649014583 0.85359288058086 0.56833867558402 35.453 > 11 24 Cl 0.49235639043502 0.63876350985417 0.56833867558402 35.453 > 12 25 Cl 0.47974045275247 0.30543017652083 0.73500534225069 35.453 > 1 26 Cl 0.69456982347917 0.17431027623164 0.73500534225069 35.453 > 2 27 Cl 0.82568972376836 0.52025954724752 0.73500534225069 35.453 > 3 28 Cl 0.52025954724753 0.82568972376836 0.76499465774931 35.453 > 4 29 Cl 0.17431027623164 0.69456982347917 0.76499465774931 35.453 > 5 30 Cl 0.30543017652083 0.47974045275247 0.76499465774931 35.453 > 6 31 Cl 0.85359288058086 0.36123649014583 0.93166132441598 35.453 > 7 32 Cl 0.63876350985417 0.49235639043502 0.93166132441598 35.453 > 8 33 Cl 0.50764360956498 0.14640711941914 0.93166132441598 35.453 > 9 34 Cl 0.81307378608581 0.84097694289831 0.90167200891735 35.453 > 10 35 Cl 0.02790315681250 0.18692621391419 0.90167200891735 35.453 > 11 36 Cl 0.15902305710169 0.97209684318750 0.90167200891735 35.453 > 12 37 Rb 0.33333333333333 0.66666666666667 0.41666666666667 85.468 > 37 38 Rb 0.33333333333333 0.66666666666667 0.91666666666667 85.468 > 38 39 Rb 0.37479335057827 0.37479335057827 0.25000000000000 85.468 > 39 40 Rb 0.62520664942173 0.00000000000000 0.25000000000000 85.468 > 40 41 Rb 0.00000000000000 0.62520664942173 0.25000000000000 85.468 > 41 42 Rb 0.29187331608840 0.95853998275507 0.08333333333333 85.468 > 42 43 Rb 0.04146001724493 0.33333333333333 0.08333333333333 85.468 > 43 44 Rb 0.66666666666667 0.70812668391160 0.08333333333333 85.468 > 44 45 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 37 46 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 38 47 Rb 0.04146001724493 0.70812668391160 0.58333333333333 85.468 > 39 48 Rb 0.29187331608840 0.33333333333333 0.58333333333333 85.468 > 40 49 Rb 0.66666666666667 0.95853998275507 0.58333333333333 85.468 > 41 50 Rb 0.95853998275507 0.29187331608840 0.41666666666667 85.468 > 42 51 Rb 0.70812668391160 0.66666666666667 0.41666666666667 85.468 > 43 52 Rb 0.33333333333333 0.04146001724493 0.41666666666667 85.468 > 44 53 Rb 0.66666666666667 0.33333333333333 0.08333333333333 85.468 > 37 54 Rb 0.66666666666667 0.33333333333333 0.58333333333333 85.468 > 38 55 Rb 0.70812668391160 0.04146001724493 0.91666666666667 85.468 > 39 56 Rb 0.95853998275507 0.66666666666667 0.91666666666667 85.468 > 40 57 Rb 0.33333333333333 0.29187331608840 0.91666666666667 85.468 > 41 58 Rb 0.62520664942173 0.62520664942173 0.75000000000000 85.468 > 42 59 Rb 0.37479335057827 0.00000000000000 0.75000000000000 85.468 > 43 60 Rb 0.00000000000000 0.37479335057827 0.75000000000000 85.468 > 44 61 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 61 62 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 62 63 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 61 64 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 62 65 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 61 66 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6923305 -0.0000000 0.0000000 0.0000000 2.6923305 0.0000000 0.0000000 0.0000000 2.7120250 -------------------------- Born effective charges -------------------------- 1 Cl -1.3338001 -0.0463111 -0.2348265 -0.0152224 -1.0033315 -0.0084522 -0.2109485 -0.0104689 -1.2182374 2 Cl -1.1125934 0.1429361 0.1247331 0.1740248 -1.2245382 -0.1991396 0.1145406 -0.1774523 -1.2182374 3 Cl -1.0593039 -0.1432581 0.1100934 -0.1121694 -1.2778277 0.2075918 0.0964079 0.1879212 -1.2182374 4 Cl -1.1125934 -0.1429361 -0.1247331 -0.1740248 -1.2245382 -0.1991396 -0.1145406 -0.1774523 -1.2182374 5 Cl -1.3338001 0.0463111 0.2348265 0.0152224 -1.0033315 -0.0084522 0.2109485 -0.0104689 -1.2182374 6 Cl -1.0593039 0.1432581 -0.1100934 0.1121694 -1.2778277 0.2075918 -0.0964079 0.1879212 -1.2182374 7 Cl -1.3338001 -0.0463111 -0.2348265 -0.0152224 -1.0033315 -0.0084522 -0.2109485 -0.0104689 -1.2182374 8 Cl -1.1125934 0.1429361 0.1247331 0.1740248 -1.2245382 -0.1991396 0.1145406 -0.1774523 -1.2182374 9 Cl -1.0593039 -0.1432581 0.1100934 -0.1121694 -1.2778277 0.2075918 0.0964079 0.1879212 -1.2182374 10 Cl -1.1125934 -0.1429361 -0.1247331 -0.1740248 -1.2245382 -0.1991396 -0.1145406 -0.1774523 -1.2182374 11 Cl -1.0593039 0.1432581 -0.1100934 0.1121694 -1.2778277 0.2075918 -0.0964079 0.1879212 -1.2182374 12 Cl -1.3338001 0.0463111 0.2348265 0.0152224 -1.0033315 -0.0084522 0.2109485 -0.0104689 -1.2182374 13 Rb 0.9517305 -0.0000000 -0.0000000 -0.0000000 0.9517305 -0.0000000 -0.0000000 -0.0000000 1.6127809 14 Rb 0.9517305 -0.0000000 -0.0000000 -0.0000000 0.9517305 -0.0000000 -0.0000000 -0.0000000 1.6127809 15 Rb 1.3246677 -0.0810049 0.1586231 -0.0810049 1.2311313 -0.0915811 0.1413595 -0.0816140 1.1468574 16 Rb 1.1843631 -0.0000000 -0.0000000 -0.0000000 1.3714359 0.1831621 -0.0000000 0.1632279 1.1468574 17 Rb 1.3246677 0.0810049 -0.1586231 0.0810049 1.2311313 -0.0915811 -0.1413595 -0.0816140 1.1468574 18 Rb 1.3246677 -0.0810049 0.1586231 -0.0810049 1.2311313 -0.0915811 0.1413595 -0.0816140 1.1468574 19 Rb 1.1843631 -0.0000000 -0.0000000 -0.0000000 1.3714359 0.1831621 -0.0000000 0.1632279 1.1468574 20 Rb 1.3246677 0.0810049 -0.1586231 0.0810049 1.2311313 -0.0915811 -0.1413595 -0.0816140 1.1468574 21 Cd 2.2259659 -0.0408005 -0.0000000 0.0408005 2.2259659 -0.0000000 -0.0000000 -0.0000000 2.2560712 22 Cd 2.2259659 0.0408005 -0.0000000 -0.0408005 2.2259659 -0.0000000 -0.0000000 -0.0000000 2.2560712 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, 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[ 39, 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[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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 05:13:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:52]------------------------- 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 6.195565095210656 3.577011175501714 5.182142616666662 b -6.195565095210644 3.577011175501714 5.182142616666662 c 0.000000000000006 -7.154022351003439 5.182142616666662 Atomic positions (fractional): 1 Cl 0.21474579500316 0.56069506601905 0.42957516572986 35.453 2 Cl 0.42957516572986 0.21474579500316 0.56069506601905 35.453 3 Cl 0.56069506601905 0.42957516572986 0.21474579500316 35.453 4 Cl 0.28525420499684 0.07042483427015 0.93930493398095 35.453 5 Cl 0.93930493398095 0.28525420499684 0.07042483427014 35.453 6 Cl 0.07042483427014 0.93930493398095 0.28525420499684 35.453 7 Cl 0.78525420499684 0.43930493398095 0.57042483427014 35.453 8 Cl 0.57042483427014 0.78525420499684 0.43930493398095 35.453 9 Cl 0.43930493398095 0.57042483427014 0.78525420499684 35.453 10 Cl 0.71474579500316 0.92957516572986 0.06069506601905 35.453 11 Cl 0.92957516572986 0.06069506601905 0.71474579500316 35.453 12 Cl 0.06069506601905 0.71474579500316 0.92957516572986 35.453 13 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 14 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 15 Rb 0.62479335057827 0.25000000000000 0.87520664942173 85.468 16 Rb 0.87520664942173 0.62479335057827 0.25000000000000 85.468 17 Rb 0.25000000000000 0.87520664942174 0.62479335057827 85.468 18 Rb 0.37520664942173 0.75000000000000 0.12479335057827 85.468 19 Rb 0.12479335057827 0.37520664942173 0.75000000000000 85.468 20 Rb 0.75000000000000 0.12479335057827 0.37520664942173 85.468 21 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 22 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.391130190421300 0.000000000000000 0.000000000000000 b -6.195565095210650 10.731033526505154 0.000000000000000 c 0.000000000000000 0.000000000000000 15.546427850000001 Atomic positions (fractional): 1 Cl 0.14640711941914 0.63876350985417 0.06833867558402 35.453 > 1 2 Cl 0.36123649014583 0.50764360956498 0.06833867558402 35.453 > 2 3 Cl 0.49235639043502 0.85359288058086 0.06833867558402 35.453 > 3 4 Cl 0.18692621391419 0.15902305710169 0.09832799108265 35.453 > 4 5 Cl 0.84097694289831 0.02790315681250 0.09832799108265 35.453 > 5 6 Cl 0.97209684318750 0.81307378608581 0.09832799108265 35.453 > 6 7 Cl 0.52025954724753 0.69456982347917 0.26499465774931 35.453 > 7 8 Cl 0.30543017652083 0.82568972376836 0.26499465774931 35.453 > 8 9 Cl 0.17431027623164 0.47974045275247 0.26499465774931 35.453 > 9 10 Cl 0.47974045275247 0.17431027623164 0.23500534225069 35.453 > 10 11 Cl 0.69456982347917 0.52025954724753 0.23500534225069 35.453 > 11 12 Cl 0.82568972376836 0.30543017652083 0.23500534225069 35.453 > 12 13 Cl 0.81307378608581 0.97209684318750 0.40167200891735 35.453 > 1 14 Cl 0.02790315681250 0.84097694289831 0.40167200891735 35.453 > 2 15 Cl 0.15902305710169 0.18692621391419 0.40167200891735 35.453 > 3 16 Cl 0.85359288058086 0.49235639043503 0.43166132441598 35.453 > 4 17 Cl 0.50764360956497 0.36123649014583 0.43166132441598 35.453 > 5 18 Cl 0.63876350985416 0.14640711941914 0.43166132441598 35.453 > 6 19 Cl 0.18692621391419 0.02790315681250 0.59832799108265 35.453 > 7 20 Cl 0.97209684318750 0.15902305710169 0.59832799108265 35.453 > 8 21 Cl 0.84097694289831 0.81307378608581 0.59832799108265 35.453 > 9 22 Cl 0.14640711941914 0.50764360956498 0.56833867558402 35.453 > 10 23 Cl 0.36123649014583 0.85359288058086 0.56833867558402 35.453 > 11 24 Cl 0.49235639043502 0.63876350985417 0.56833867558402 35.453 > 12 25 Cl 0.47974045275247 0.30543017652083 0.73500534225069 35.453 > 1 26 Cl 0.69456982347917 0.17431027623164 0.73500534225069 35.453 > 2 27 Cl 0.82568972376836 0.52025954724752 0.73500534225069 35.453 > 3 28 Cl 0.52025954724753 0.82568972376836 0.76499465774931 35.453 > 4 29 Cl 0.17431027623164 0.69456982347917 0.76499465774931 35.453 > 5 30 Cl 0.30543017652083 0.47974045275247 0.76499465774931 35.453 > 6 31 Cl 0.85359288058086 0.36123649014583 0.93166132441598 35.453 > 7 32 Cl 0.63876350985417 0.49235639043502 0.93166132441598 35.453 > 8 33 Cl 0.50764360956498 0.14640711941914 0.93166132441598 35.453 > 9 34 Cl 0.81307378608581 0.84097694289831 0.90167200891735 35.453 > 10 35 Cl 0.02790315681250 0.18692621391419 0.90167200891735 35.453 > 11 36 Cl 0.15902305710169 0.97209684318750 0.90167200891735 35.453 > 12 37 Rb 0.33333333333333 0.66666666666667 0.41666666666667 85.468 > 37 38 Rb 0.33333333333333 0.66666666666667 0.91666666666667 85.468 > 38 39 Rb 0.37479335057827 0.37479335057827 0.25000000000000 85.468 > 39 40 Rb 0.62520664942173 0.00000000000000 0.25000000000000 85.468 > 40 41 Rb 0.00000000000000 0.62520664942173 0.25000000000000 85.468 > 41 42 Rb 0.29187331608840 0.95853998275507 0.08333333333333 85.468 > 42 43 Rb 0.04146001724493 0.33333333333333 0.08333333333333 85.468 > 43 44 Rb 0.66666666666667 0.70812668391160 0.08333333333333 85.468 > 44 45 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 37 46 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 38 47 Rb 0.04146001724493 0.70812668391160 0.58333333333333 85.468 > 39 48 Rb 0.29187331608840 0.33333333333333 0.58333333333333 85.468 > 40 49 Rb 0.66666666666667 0.95853998275507 0.58333333333333 85.468 > 41 50 Rb 0.95853998275507 0.29187331608840 0.41666666666667 85.468 > 42 51 Rb 0.70812668391160 0.66666666666667 0.41666666666667 85.468 > 43 52 Rb 0.33333333333333 0.04146001724493 0.41666666666667 85.468 > 44 53 Rb 0.66666666666667 0.33333333333333 0.08333333333333 85.468 > 37 54 Rb 0.66666666666667 0.33333333333333 0.58333333333333 85.468 > 38 55 Rb 0.70812668391160 0.04146001724493 0.91666666666667 85.468 > 39 56 Rb 0.95853998275507 0.66666666666667 0.91666666666667 85.468 > 40 57 Rb 0.33333333333333 0.29187331608840 0.91666666666667 85.468 > 41 58 Rb 0.62520664942173 0.62520664942173 0.75000000000000 85.468 > 42 59 Rb 0.37479335057827 0.00000000000000 0.75000000000000 85.468 > 43 60 Rb 0.00000000000000 0.37479335057827 0.75000000000000 85.468 > 44 61 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 61 62 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 62 63 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 61 64 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 62 65 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 61 66 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6923305 -0.0000000 0.0000000 0.0000000 2.6923305 0.0000000 0.0000000 0.0000000 2.7120250 -------------------------- Born effective charges -------------------------- 1 Cl -1.3338001 -0.0463111 -0.2348265 -0.0152224 -1.0033315 -0.0084522 -0.2109485 -0.0104689 -1.2182374 2 Cl -1.1125934 0.1429361 0.1247331 0.1740248 -1.2245382 -0.1991396 0.1145406 -0.1774523 -1.2182374 3 Cl -1.0593039 -0.1432581 0.1100934 -0.1121694 -1.2778277 0.2075918 0.0964079 0.1879212 -1.2182374 4 Cl -1.1125934 -0.1429361 -0.1247331 -0.1740248 -1.2245382 -0.1991396 -0.1145406 -0.1774523 -1.2182374 5 Cl -1.3338001 0.0463111 0.2348265 0.0152224 -1.0033315 -0.0084522 0.2109485 -0.0104689 -1.2182374 6 Cl -1.0593039 0.1432581 -0.1100934 0.1121694 -1.2778277 0.2075918 -0.0964079 0.1879212 -1.2182374 7 Cl -1.3338001 -0.0463111 -0.2348265 -0.0152224 -1.0033315 -0.0084522 -0.2109485 -0.0104689 -1.2182374 8 Cl -1.1125934 0.1429361 0.1247331 0.1740248 -1.2245382 -0.1991396 0.1145406 -0.1774523 -1.2182374 9 Cl -1.0593039 -0.1432581 0.1100934 -0.1121694 -1.2778277 0.2075918 0.0964079 0.1879212 -1.2182374 10 Cl -1.1125934 -0.1429361 -0.1247331 -0.1740248 -1.2245382 -0.1991396 -0.1145406 -0.1774523 -1.2182374 11 Cl -1.0593039 0.1432581 -0.1100934 0.1121694 -1.2778277 0.2075918 -0.0964079 0.1879212 -1.2182374 12 Cl -1.3338001 0.0463111 0.2348265 0.0152224 -1.0033315 -0.0084522 0.2109485 -0.0104689 -1.2182374 13 Rb 0.9517305 -0.0000000 -0.0000000 -0.0000000 0.9517305 -0.0000000 -0.0000000 -0.0000000 1.6127809 14 Rb 0.9517305 -0.0000000 -0.0000000 -0.0000000 0.9517305 -0.0000000 -0.0000000 -0.0000000 1.6127809 15 Rb 1.3246677 -0.0810049 0.1586231 -0.0810049 1.2311313 -0.0915811 0.1413595 -0.0816140 1.1468574 16 Rb 1.1843631 -0.0000000 -0.0000000 -0.0000000 1.3714359 0.1831621 -0.0000000 0.1632279 1.1468574 17 Rb 1.3246677 0.0810049 -0.1586231 0.0810049 1.2311313 -0.0915811 -0.1413595 -0.0816140 1.1468574 18 Rb 1.3246677 -0.0810049 0.1586231 -0.0810049 1.2311313 -0.0915811 0.1413595 -0.0816140 1.1468574 19 Rb 1.1843631 -0.0000000 -0.0000000 -0.0000000 1.3714359 0.1831621 -0.0000000 0.1632279 1.1468574 20 Rb 1.3246677 0.0810049 -0.1586231 0.0810049 1.2311313 -0.0915811 -0.1413595 -0.0816140 1.1468574 21 Cd 2.2259659 -0.0408005 -0.0000000 0.0408005 2.2259659 -0.0000000 -0.0000000 -0.0000000 2.2560712 22 Cd 2.2259659 0.0408005 -0.0000000 -0.0408005 2.2259659 -0.0000000 -0.0000000 -0.0000000 2.2560712 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... [ 6 6 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.47, Number of G-points: 299, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 32 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 0.874 ( 0.000 0.000 0.000) 0.000 0.874 ( 0.000 0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 2.047 ( 0.000 0.000 0.000) 0.000 2.047 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.475 ( 0.000 0.000 0.000) 0.000 3.475 ( 0.000 0.000 0.000) 0.000 3.931 ( 0.000 0.000 0.000) 0.000 3.931 ( 0.000 0.000 0.000) 0.000 3.989 ( 0.000 0.000 0.000) 0.000 3.989 ( 0.000 0.000 0.000) 0.000 4.158 ( 0.000 0.000 0.000) 0.000 4.203 ( 0.000 0.000 0.000) 0.000 4.203 ( 0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.471 ( 0.000 0.000 0.000) 0.000 4.639 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 5.238 ( 0.000 0.000 0.000) 0.000 5.238 ( 0.000 0.000 0.000) 0.000 5.437 ( 0.000 0.000 0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 5.661 ( 0.000 0.000 0.000) 0.000 6.304 ( 0.000 0.000 0.000) 0.000 6.388 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 11.408 6.586 10.650) 16.940 0.353 ( 13.187 7.613 9.885) 18.154 0.559 ( 18.452 10.653 20.140) 29.319 0.908 ( 2.668 1.540 1.246) 3.323 0.916 ( 1.265 0.730 5.043) 5.250 1.383 ( -1.669 -0.964 -0.593) 2.017 1.577 ( -0.265 -0.153 -1.177) 1.216 1.604 ( 1.305 0.754 -3.422) 3.739 1.641 ( -2.284 -1.319 -4.153) 4.919 1.666 ( -3.937 -2.273 0.591) 4.584 1.666 ( -2.414 -1.394 -1.512) 3.171 1.702 ( -0.800 -0.462 -4.098) 4.201 1.733 ( -1.570 -0.906 0.283) 1.834 1.758 ( -1.201 -0.693 1.682) 2.180 1.787 ( 0.802 0.463 3.292) 3.420 1.814 ( 1.251 0.722 -0.659) 1.587 1.845 ( 1.601 0.924 0.890) 2.052 1.950 ( -3.654 -2.110 -2.369) 4.839 1.992 ( -2.407 -1.390 -2.279) 3.594 2.000 ( -0.267 -0.154 -5.877) 5.885 2.096 ( 0.066 0.038 -0.674) 0.678 2.149 ( -1.307 -0.755 0.655) 1.645 2.153 ( -3.304 -1.907 0.856) 3.910 2.232 ( 3.343 1.930 0.283) 3.870 2.250 ( 4.144 2.393 4.145) 6.331 2.252 ( 0.472 0.272 2.444) 2.504 2.541 ( 3.109 1.795 1.449) 3.872 2.642 ( -4.245 -2.451 -2.645) 5.569 2.661 ( -1.641 -0.947 -1.824) 2.630 2.810 ( 3.673 2.121 -3.386) 5.427 2.964 ( 0.146 0.084 -0.262) 0.312 3.033 ( -1.434 -0.828 0.916) 1.892 3.063 ( -1.284 -0.741 0.326) 1.518 3.071 ( 1.576 0.910 2.515) 3.104 3.093 ( -0.126 -0.073 -2.607) 2.611 3.175 ( -1.705 -0.984 0.944) 2.184 3.315 ( -0.392 -0.226 -3.405) 3.435 3.315 ( -0.031 -0.018 -3.144) 3.144 3.403 ( 1.426 0.823 1.261) 2.074 3.464 ( -0.017 -0.010 -0.378) 0.379 3.471 ( -1.051 -0.607 1.319) 1.792 3.582 ( 8.541 4.931 -15.933) 18.739 3.923 ( -1.275 -0.736 -1.011) 1.786 3.931 ( 0.285 0.165 -1.002) 1.055 3.943 ( -1.649 -0.952 -1.208) 2.255 4.017 ( 1.905 1.100 1.548) 2.689 4.171 ( -2.619 -1.512 -1.722) 3.480 4.187 ( -0.296 -0.171 0.111) 0.360 4.207 ( 0.366 0.211 -1.291) 1.358 4.228 ( -0.604 -0.349 2.729) 2.817 4.278 ( -1.849 -1.067 -0.541) 2.202 4.337 ( 3.368 1.945 -0.034) 3.890 4.442 ( -0.635 -0.366 -1.830) 1.971 4.626 ( -6.352 -3.667 0.482) 7.350 4.649 ( 0.046 0.026 1.135) 1.137 4.702 ( 3.621 2.091 -3.843) 5.679 4.720 ( 0.281 0.162 0.942) 0.996 4.904 ( -12.671 -7.316 17.895) 23.115 5.320 ( 4.697 2.712 4.060) 6.775 5.353 ( 3.105 1.793 -1.179) 3.774 5.482 ( 0.536 0.310 2.425) 2.503 5.548 ( -1.081 -0.624 3.782) 3.982 5.671 ( 0.921 0.532 0.697) 1.271 6.101 ( -1.076 -0.621 -3.983) 4.172 6.312 ( 0.508 0.293 0.590) 0.832 6.386 ( -0.077 -0.045 -0.324) 0.337 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 10.206 5.892 9.610) 15.207 0.672 ( 11.038 6.373 8.358) 15.242 0.965 ( 1.292 0.746 0.348) 1.532 0.981 ( -0.577 -0.333 3.043) 3.115 1.081 ( 16.229 9.370 17.313) 25.513 1.337 ( -1.891 -1.092 0.756) 2.311 1.520 ( -4.510 -2.604 -5.064) 7.264 1.557 ( -0.464 -0.268 -1.077) 1.203 1.597 ( -3.371 -1.946 -2.851) 4.825 1.601 ( -1.046 -0.604 1.004) 1.571 1.611 ( 0.275 0.159 -2.307) 2.329 1.661 ( 1.762 1.018 -2.558) 3.269 1.698 ( -1.633 -0.943 -2.163) 2.869 1.720 ( -3.488 -2.014 1.410) 4.268 1.775 ( -3.070 -1.773 -3.116) 4.720 1.844 ( 1.295 0.748 0.389) 1.545 1.847 ( -2.096 -1.210 1.021) 2.627 1.904 ( -3.444 -1.988 -8.451) 9.339 1.944 ( 0.692 0.399 3.384) 3.477 1.966 ( 1.085 0.626 -0.273) 1.282 2.037 ( -1.134 -0.655 -1.948) 2.347 2.097 ( -2.723 -1.572 -1.857) 3.651 2.146 ( 0.719 0.415 1.393) 1.621 2.232 ( -1.559 -0.900 0.127) 1.805 2.357 ( 3.441 1.986 2.564) 4.728 2.360 ( 5.353 3.091 2.798) 6.785 2.532 ( -4.695 -2.711 -2.075) 5.805 2.590 ( -3.204 -1.850 -3.083) 4.816 2.637 ( 4.047 2.336 3.723) 5.975 2.817 ( 0.289 0.167 -2.907) 2.926 2.973 ( 0.840 0.485 0.328) 1.023 3.009 ( -1.607 -0.928 0.510) 1.924 3.050 ( -2.077 -1.199 2.259) 3.295 3.051 ( 0.493 0.285 -4.711) 4.745 3.134 ( 1.160 0.670 3.832) 4.059 3.154 ( -1.675 -0.967 1.855) 2.680 3.257 ( -0.519 -0.300 -5.122) 5.157 3.275 ( -0.244 -0.141 -3.957) 3.967 3.447 ( 1.660 0.958 1.342) 2.340 3.463 ( 0.193 0.111 0.001) 0.223 3.471 ( -1.221 -0.705 2.964) 3.282 3.554 ( 2.718 1.569 -8.105) 8.691 3.868 ( -1.866 -1.077 -0.811) 2.302 3.905 ( -1.200 -0.693 -2.663) 3.002 3.947 ( 0.300 0.173 1.942) 1.973 4.034 ( -1.857 -1.072 -0.914) 2.331 4.154 ( 3.396 1.961 0.639) 3.973 4.182 ( 0.943 0.545 -1.886) 2.178 4.203 ( 1.446 0.835 -1.688) 2.374 4.238 ( -0.836 -0.483 1.846) 2.083 4.250 ( -1.722 -0.994 1.601) 2.553 4.389 ( 3.884 2.243 -4.453) 6.321 4.429 ( 0.324 0.187 -0.459) 0.592 4.488 ( -9.554 -5.516 2.650) 11.346 4.670 ( -0.116 -0.067 2.613) 2.617 4.711 ( 1.601 0.925 -3.241) 3.731 4.754 ( 4.263 2.461 -2.726) 5.627 4.858 ( -8.294 -4.788 8.933) 13.096 5.395 ( 0.590 0.341 2.252) 2.353 5.411 ( 2.811 1.623 -1.100) 3.427 5.530 ( 4.387 2.533 -2.268) 5.550 5.581 ( -3.297 -1.904 7.991) 8.851 5.732 ( 4.388 2.533 3.152) 5.967 6.011 ( -3.371 -1.946 -5.158) 6.462 6.332 ( 0.773 0.446 0.993) 1.335 6.377 ( -0.370 -0.214 -0.735) 0.850 ======================= Grid point 3 (4/32) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -4.805 -2.774 -4.400) 7.082 0.875 ( 4.805 2.774 4.400) 7.082 0.911 ( -3.369 -1.945 -2.701) 4.736 0.911 ( 3.369 1.945 2.701) 4.736 1.390 ( -2.499 -1.443 -6.745) 7.336 1.390 ( 2.499 1.443 6.745) 7.336 1.469 ( -9.227 -5.327 -5.002) 11.770 1.469 ( 9.227 5.327 5.002) 11.770 1.571 ( 3.052 1.762 -4.671) 5.852 1.571 ( -3.052 -1.762 4.671) 5.852 1.663 ( -2.046 -1.181 -1.756) 2.944 1.663 ( 2.046 1.181 1.756) 2.944 1.676 ( -3.509 -2.026 -4.215) 5.846 1.676 ( 3.509 2.026 4.215) 5.846 1.691 ( 0.446 0.257 -1.484) 1.571 1.691 ( -0.446 -0.257 1.484) 1.571 1.858 ( 0.718 0.414 -0.799) 1.151 1.858 ( -0.718 -0.414 0.799) 1.151 1.994 ( 0.530 0.306 -0.424) 0.745 1.994 ( -0.530 -0.306 0.424) 0.745 2.030 ( -1.323 -0.764 -1.984) 2.504 2.030 ( 1.323 0.764 1.984) 2.504 2.189 ( -2.269 -1.310 -1.173) 2.871 2.189 ( 2.269 1.310 1.173) 2.871 2.438 ( -3.734 -2.156 -1.331) 4.512 2.438 ( 3.734 2.156 1.331) 4.512 2.484 ( -4.562 -2.634 -3.407) 6.274 2.484 ( 4.562 2.634 3.407) 6.274 2.750 ( -2.989 -1.726 -4.458) 5.638 2.750 ( 2.989 1.726 4.458) 5.638 2.992 ( -0.644 -0.372 -0.275) 0.793 2.992 ( 0.644 0.372 0.275) 0.793 3.034 ( 2.786 1.609 -3.697) 4.901 3.034 ( -2.786 -1.609 3.697) 4.901 3.165 ( 0.002 0.001 -1.596) 1.596 3.165 ( -0.002 -0.001 1.596) 1.596 3.229 ( -0.782 -0.451 -1.554) 1.797 3.229 ( 0.782 0.451 1.554) 1.797 3.466 ( 0.163 0.094 -0.382) 0.425 3.466 ( -0.163 -0.094 0.382) 0.425 3.508 ( 0.385 0.222 -5.318) 5.337 3.508 ( -0.385 -0.222 5.318) 5.337 3.858 ( -0.474 -0.274 -1.549) 1.642 3.858 ( 0.474 0.274 1.549) 1.642 3.985 ( -0.890 -0.514 -2.819) 3.001 3.985 ( 0.890 0.514 2.819) 3.001 4.182 ( 1.029 0.594 -1.609) 2.000 4.182 ( -1.029 -0.594 1.609) 2.000 4.240 ( 0.059 0.034 -0.227) 0.237 4.240 ( -0.059 -0.034 0.227) 0.237 4.302 ( -6.092 -3.517 -3.384) 7.806 4.302 ( 6.092 3.517 3.384) 7.806 4.433 ( 0.890 0.514 -1.190) 1.573 4.433 ( -0.890 -0.514 1.190) 1.573 4.696 ( 0.565 0.326 -3.056) 3.125 4.696 ( -0.565 -0.326 3.056) 3.125 4.804 ( 6.421 3.707 -5.865) 9.453 4.804 ( -6.421 -3.707 5.865) 9.453 5.419 ( 1.149 0.664 -3.065) 3.340 5.419 ( -1.149 -0.664 3.065) 3.340 5.577 ( 4.989 2.880 -5.378) 7.881 5.577 ( -4.989 -2.880 5.378) 7.881 5.875 ( -4.991 -2.881 -5.767) 8.153 5.875 ( 4.991 2.881 5.767) 8.153 6.357 ( -0.694 -0.401 -1.036) 1.310 6.357 ( 0.694 0.401 1.036) 1.310 ======================= Grid point 8 (5/32) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -0.000 8.573 14.050) 16.459 0.481 ( -0.000 10.218 13.607) 17.016 0.828 ( -0.000 13.970 26.244) 29.730 0.919 ( -0.000 -1.381 6.192) 6.344 1.005 ( -0.000 5.058 5.419) 7.413 1.385 ( 0.000 -0.946 -0.488) 1.064 1.506 ( 0.000 -4.312 -4.845) 6.486 1.587 ( 0.000 0.550 -5.723) 5.750 1.600 ( 0.000 -1.959 -3.698) 4.184 1.621 ( 0.000 1.628 -2.956) 3.375 1.646 ( 0.000 -1.910 -2.716) 3.321 1.715 ( 0.000 -2.882 -1.837) 3.417 1.747 ( -0.000 -1.788 1.359) 2.246 1.781 ( 0.000 -0.909 -1.711) 1.937 1.796 ( -0.000 1.619 2.753) 3.194 1.816 ( 0.000 1.372 0.187) 1.385 1.860 ( -0.000 2.670 1.050) 2.869 1.872 ( 0.000 -2.265 -3.831) 4.450 1.948 ( 0.000 -2.139 -1.430) 2.573 2.000 ( -0.000 -6.774 1.409) 6.919 2.077 ( 0.000 -0.508 -2.950) 2.993 2.147 ( 0.000 -2.180 -2.382) 3.229 2.158 ( 0.000 2.575 -4.897) 5.533 2.246 ( -0.000 6.274 3.393) 7.133 2.255 ( -0.000 -2.646 0.586) 2.710 2.306 ( -0.000 1.762 5.659) 5.927 2.568 ( -0.000 2.930 3.747) 4.757 2.610 ( 0.000 -4.185 -3.141) 5.233 2.667 ( 0.000 -0.319 -1.125) 1.169 2.752 ( 0.000 1.432 -2.986) 3.312 2.959 ( 0.000 2.161 -1.976) 2.928 3.056 ( -0.000 -1.229 0.109) 1.234 3.061 ( 0.000 -0.712 -2.685) 2.778 3.076 ( -0.000 -0.016 2.161) 2.161 3.089 ( -0.000 -0.284 4.037) 4.047 3.192 ( -0.000 -1.435 1.881) 2.366 3.268 ( 0.000 -0.084 -5.256) 5.257 3.273 ( 0.000 -0.007 -5.625) 5.625 3.369 ( 0.000 -0.508 -0.258) 0.570 3.460 ( -0.000 -2.317 0.380) 2.348 3.479 ( 0.000 4.821 -0.716) 4.874 3.514 ( 0.000 3.804 -0.907) 3.911 3.887 ( 0.000 -2.224 -3.019) 3.750 3.929 ( 0.000 1.685 -2.714) 3.195 3.958 ( 0.000 1.511 -0.772) 1.696 3.996 ( -0.000 1.639 0.506) 1.715 4.157 ( 0.000 -1.546 -3.507) 3.832 4.166 ( 0.000 -3.350 -2.584) 4.231 4.190 ( 0.000 1.008 -1.973) 2.216 4.249 ( -0.000 -2.624 -0.353) 2.648 4.274 ( 0.000 1.585 -0.606) 1.697 4.303 ( 0.000 1.034 0.081) 1.037 4.416 ( 0.000 2.083 -4.964) 5.383 4.584 ( -0.000 -7.813 0.304) 7.819 4.683 ( -0.000 1.391 2.079) 2.501 4.691 ( -0.000 -0.320 1.431) 1.466 4.752 ( 0.000 3.959 -0.357) 3.975 5.080 ( -0.000 -11.858 8.497) 14.589 5.257 ( -0.000 0.110 1.005) 1.011 5.366 ( 0.000 4.627 -0.850) 4.704 5.546 ( -0.000 -3.571 2.502) 4.360 5.608 ( -0.000 3.579 8.675) 9.385 5.686 ( -0.000 1.357 1.373) 1.931 6.067 ( 0.000 -1.224 -3.431) 3.643 6.320 ( -0.000 0.521 1.025) 1.149 6.382 ( 0.000 -0.076 -0.570) 0.575 ======================= Grid point 9 (6/32) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 5.352 7.185 12.276) 15.198 0.725 ( 5.122 7.468 10.997) 14.246 0.988 ( -1.266 -1.235 7.178) 7.393 1.060 ( -3.875 2.223 1.268) 4.643 1.228 ( 4.987 11.304 19.392) 22.994 1.358 ( -0.421 -1.129 0.911) 1.511 1.433 ( 1.315 -2.954 -7.709) 8.360 1.481 ( 1.157 -3.244 -5.866) 6.803 1.586 ( 0.161 2.204 -3.025) 3.746 1.606 ( -1.048 -4.134 1.421) 4.496 1.610 ( 0.765 0.925 -3.232) 3.448 1.642 ( -0.152 -0.033 -2.271) 2.277 1.708 ( -3.571 0.510 -1.642) 3.963 1.752 ( -1.342 -2.329 -1.036) 2.881 1.780 ( -3.138 1.020 -1.764) 3.742 1.834 ( -1.174 -2.527 1.902) 3.374 1.870 ( -0.423 -0.792 -0.087) 0.903 1.881 ( -0.441 -0.602 1.692) 1.849 1.942 ( 0.245 -0.166 -1.341) 1.373 1.958 ( 0.362 -1.706 0.549) 1.829 2.018 ( -0.365 -2.034 -2.119) 2.960 2.079 ( -1.327 -2.131 -2.708) 3.693 2.137 ( 0.910 2.304 -3.190) 4.039 2.232 ( -0.663 -2.260 -0.532) 2.414 2.349 ( 2.530 2.819 3.420) 5.104 2.382 ( 2.362 4.363 2.087) 5.383 2.532 ( -1.696 -4.025 -2.309) 4.941 2.600 ( -5.052 -0.868 -2.046) 5.519 2.655 ( 2.696 1.601 4.778) 5.715 2.756 ( 2.865 -1.062 -2.861) 4.186 2.956 ( 1.636 3.629 -4.960) 6.360 3.021 ( -1.504 -1.654 -0.036) 2.236 3.038 ( -1.960 -0.705 0.784) 2.226 3.089 ( -1.107 -1.041 2.828) 3.210 3.145 ( 1.748 -0.637 2.153) 2.845 3.191 ( -1.536 -0.097 -3.189) 3.541 3.202 ( 0.561 0.033 -2.705) 2.762 3.232 ( 0.606 -0.117 -0.726) 0.953 3.389 ( 3.253 -1.412 -0.650) 3.605 3.453 ( 0.487 -2.565 1.327) 2.929 3.510 ( 0.002 4.328 -0.981) 4.438 3.536 ( -0.650 1.508 2.557) 3.039 3.832 ( 0.542 -2.332 -2.989) 3.830 3.900 ( -1.050 0.558 -5.077) 5.215 3.955 ( 0.437 1.238 -0.067) 1.314 4.019 ( -1.130 1.084 -1.990) 2.532 4.106 ( 2.585 -0.152 -1.197) 2.853 4.133 ( 2.966 0.027 -4.134) 5.088 4.183 ( 0.767 0.761 -1.389) 1.760 4.224 ( 1.794 -1.883 -2.309) 3.478 4.282 ( -2.070 0.163 0.950) 2.283 4.316 ( 0.646 1.644 -2.222) 2.838 4.392 ( 2.588 0.018 -2.688) 3.732 4.545 ( 0.068 -6.170 1.318) 6.309 4.669 ( -3.779 -0.958 2.061) 4.409 4.726 ( -0.626 2.781 1.547) 3.244 4.765 ( -0.955 3.510 -0.585) 3.685 5.012 ( -7.140 -8.160 6.967) 12.888 5.317 ( 5.919 -0.653 -0.589) 5.984 5.403 ( 2.806 4.072 -2.877) 5.721 5.523 ( -1.982 -3.843 2.666) 5.080 5.691 ( -3.000 0.872 3.415) 4.628 5.767 ( 2.588 5.316 7.759) 9.755 5.995 ( -3.025 -1.975 -3.791) 5.237 6.340 ( 0.446 0.588 1.169) 1.383 6.371 ( -0.289 -0.190 -0.827) 0.897 ======================= Grid point 10 (7/32) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.760 0.438 2.869) 3.000 0.921 ( -7.816 -1.438 -0.865) 7.995 0.961 ( 2.777 4.611 8.348) 9.933 0.969 ( -8.004 -1.294 0.786) 8.146 1.317 ( -0.762 -1.576 -6.171) 6.414 1.373 ( 3.334 0.718 -0.962) 3.543 1.446 ( -0.492 0.145 -5.852) 5.875 1.479 ( 2.540 1.091 1.699) 3.245 1.557 ( -1.296 -0.820 1.200) 1.947 1.600 ( -0.163 -2.330 -1.510) 2.781 1.650 ( -0.021 -0.745 0.131) 0.757 1.665 ( -1.119 0.574 -1.665) 2.087 1.688 ( -0.080 1.451 1.290) 1.943 1.704 ( 1.262 1.707 7.299) 7.601 1.718 ( -2.576 0.555 0.243) 2.647 1.746 ( -1.779 2.595 3.703) 4.859 1.843 ( 0.242 -1.737 -0.367) 1.791 1.881 ( -1.666 -1.035 1.798) 2.660 1.947 ( 1.430 -0.988 -3.055) 3.514 1.984 ( 1.961 -0.059 0.579) 2.045 2.027 ( -1.515 0.760 -2.360) 2.906 2.030 ( 2.420 0.114 0.936) 2.598 2.159 ( 3.442 0.022 -0.612) 3.496 2.184 ( -1.526 -2.609 -1.389) 3.326 2.421 ( 3.115 1.995 0.950) 3.819 2.460 ( -2.607 -1.875 -0.725) 3.292 2.487 ( 0.441 1.095 0.221) 1.201 2.496 ( -2.356 0.620 0.171) 2.442 2.723 ( -1.325 -0.929 -3.608) 3.954 2.753 ( 3.906 -0.058 3.254) 5.084 2.955 ( 3.566 0.821 -4.446) 5.758 3.008 ( -1.179 -0.017 1.384) 1.818 3.014 ( -1.786 0.176 0.508) 1.865 3.092 ( -1.668 -0.883 2.953) 3.505 3.125 ( 0.499 0.373 -4.332) 4.376 3.151 ( -0.295 -0.044 -3.281) 3.295 3.213 ( 2.712 -1.166 2.077) 3.609 3.279 ( -0.526 2.194 5.060) 5.541 3.403 ( 2.440 -1.970 -1.331) 3.407 3.455 ( 0.215 -2.861 1.541) 3.257 3.510 ( -1.561 2.519 -1.738) 3.435 3.587 ( -0.025 0.891 5.471) 5.543 3.826 ( 2.174 0.648 -2.222) 3.176 3.837 ( 1.920 -1.239 -2.553) 3.426 3.962 ( -0.355 1.400 -3.498) 3.785 3.988 ( 1.031 -0.314 -0.965) 1.447 4.117 ( 3.214 0.144 -3.337) 4.635 4.159 ( 2.080 -1.976 -0.681) 2.948 4.212 ( 2.611 1.692 -2.641) 4.081 4.231 ( 3.615 0.752 -0.309) 3.705 4.253 ( -1.050 1.266 -1.688) 2.357 4.301 ( 0.331 0.174 -0.117) 0.392 4.415 ( 2.098 -1.922 0.770) 2.947 4.498 ( -4.383 -2.239 1.366) 5.108 4.637 ( 0.295 -0.568 -2.030) 2.128 4.739 ( -0.805 1.639 0.110) 1.830 4.780 ( -1.982 4.724 0.758) 5.179 4.933 ( -6.532 -7.123 6.476) 11.634 5.365 ( 3.336 -1.301 -1.078) 3.740 5.437 ( 2.531 3.678 -2.980) 5.368 5.495 ( -0.308 -2.619 -0.526) 2.689 5.673 ( -4.660 -0.629 2.946) 5.548 5.878 ( -4.967 -1.795 -3.509) 6.341 5.925 ( 2.118 4.192 6.708) 8.188 6.353 ( -0.653 -0.285 -0.908) 1.155 6.363 ( 0.564 0.459 0.950) 1.197 ======================= Grid point 11 (8/32) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -13.437 -3.098 -4.604) 14.538 0.748 ( -14.842 -3.124 -3.420) 15.548 0.916 ( -0.315 -3.074 -1.688) 3.521 1.069 ( -5.929 3.520 2.719) 7.412 1.150 ( -19.816 -3.390 -7.688) 21.524 1.319 ( 2.517 0.775 1.517) 3.039 1.430 ( 7.734 0.812 -4.475) 8.972 1.534 ( 3.234 -0.226 2.348) 4.003 1.584 ( 2.369 -2.409 1.304) 3.622 1.608 ( 2.538 1.559 2.066) 3.625 1.654 ( 0.163 -0.025 0.333) 0.372 1.676 ( 1.548 0.726 1.792) 2.477 1.696 ( 1.190 1.856 -0.218) 2.216 1.710 ( 0.364 2.683 0.254) 2.719 1.783 ( 0.902 0.362 0.221) 0.996 1.822 ( 0.893 -1.343 1.897) 2.490 1.865 ( -1.658 -0.833 1.647) 2.481 1.897 ( -0.480 0.164 -3.798) 3.832 1.955 ( 3.014 1.184 4.923) 5.892 1.980 ( 1.276 0.978 1.549) 2.233 2.037 ( 2.948 0.445 0.459) 3.017 2.068 ( 1.839 -1.762 0.965) 2.724 2.132 ( -0.563 0.717 -2.429) 2.595 2.203 ( 2.560 -0.006 -0.490) 2.606 2.368 ( -5.803 -2.456 -1.369) 6.448 2.404 ( -4.293 -0.128 -1.469) 4.539 2.505 ( 4.877 1.770 1.272) 5.342 2.587 ( 3.441 1.520 2.131) 4.323 2.650 ( -3.571 -0.693 -1.764) 4.043 2.818 ( 2.518 -0.785 1.234) 2.912 2.973 ( 2.464 -0.136 -1.200) 2.744 2.992 ( -0.404 0.290 -0.150) 0.519 3.020 ( 0.303 0.821 -0.052) 0.877 3.095 ( -0.172 -0.536 -0.343) 0.659 3.112 ( 1.258 0.054 -1.800) 2.196 3.120 ( -0.835 0.475 0.750) 1.219 3.270 ( 2.547 -0.587 2.285) 3.472 3.336 ( -0.988 2.379 3.588) 4.417 3.408 ( 2.474 -1.176 -0.973) 2.907 3.436 ( -1.014 -2.931 0.011) 3.102 3.485 ( -1.546 1.136 -0.921) 2.128 3.660 ( 0.308 -0.298 7.370) 7.382 3.827 ( 3.952 0.343 -2.197) 4.535 3.909 ( 4.271 2.101 1.299) 4.934 3.933 ( -0.078 1.668 -2.522) 3.024 3.978 ( 2.550 -2.373 -3.105) 4.666 4.140 ( 1.844 -0.118 0.586) 1.938 4.159 ( 2.150 -2.099 -0.423) 3.034 4.202 ( 0.076 0.471 -3.697) 3.727 4.221 ( 0.090 -0.053 -1.316) 1.320 4.274 ( -0.248 1.350 2.448) 2.807 4.367 ( 2.469 4.506 -3.803) 6.392 4.426 ( 3.061 -4.545 3.304) 6.398 4.445 ( -1.496 -0.258 0.219) 1.534 4.618 ( 1.374 -0.381 -3.139) 3.448 4.745 ( 0.960 0.955 -1.065) 1.723 4.785 ( -3.982 4.127 0.521) 5.759 4.864 ( -5.572 -4.176 4.035) 8.048 5.366 ( -0.490 -2.061 0.216) 2.130 5.448 ( -1.980 -2.019 -0.387) 2.855 5.468 ( 3.514 2.902 -5.174) 6.895 5.625 ( -5.877 -0.363 2.056) 6.237 5.754 ( -5.453 -1.626 -2.225) 6.110 6.043 ( 2.420 2.202 4.104) 5.248 6.332 ( -0.860 -0.233 -0.599) 1.073 6.380 ( 0.387 0.201 0.480) 0.648 ======================= Grid point 12 (9/32) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( -15.695 -0.000 0.000) 15.695 0.486 ( -17.532 -0.000 0.000) 17.532 0.762 ( -26.612 -0.000 0.000) 26.612 0.879 ( -0.533 -0.000 0.000) 0.533 0.986 ( -7.490 -0.000 0.000) 7.490 1.370 ( 1.832 0.000 -0.000) 1.832 1.522 ( 7.654 0.000 -0.000) 7.654 1.604 ( 4.323 0.000 -0.000) 4.323 1.613 ( 1.982 0.000 -0.000) 1.982 1.650 ( -0.583 -0.000 0.000) 0.583 1.672 ( 3.686 0.000 -0.000) 3.686 1.715 ( 0.430 0.000 -0.000) 0.430 1.718 ( 1.209 0.000 -0.000) 1.209 1.748 ( 0.804 0.000 -0.000) 0.804 1.764 ( -0.238 -0.000 0.000) 0.238 1.846 ( -0.917 -0.000 0.000) 0.917 1.846 ( -1.803 -0.000 0.000) 1.803 1.886 ( 4.424 0.000 -0.000) 4.424 1.965 ( 1.662 0.000 -0.000) 1.662 2.063 ( 1.344 0.000 -0.000) 1.344 2.092 ( 2.039 0.000 -0.000) 2.039 2.112 ( 4.437 0.000 -0.000) 4.437 2.112 ( 0.529 0.000 -0.000) 0.529 2.220 ( 0.849 0.000 -0.000) 0.849 2.270 ( -5.259 -0.000 0.000) 5.259 2.321 ( -6.581 -0.000 0.000) 6.581 2.581 ( -4.296 -0.000 0.000) 4.296 2.596 ( 5.815 0.000 -0.000) 5.815 2.650 ( 2.679 0.000 -0.000) 2.679 2.841 ( 0.387 0.000 -0.000) 0.387 2.967 ( -0.633 -0.000 0.000) 0.633 3.027 ( 3.369 0.000 -0.000) 3.369 3.028 ( 0.469 0.000 -0.000) 0.469 3.068 ( -1.354 -0.000 0.000) 1.354 3.115 ( -0.871 -0.000 0.000) 0.871 3.143 ( 2.706 0.000 -0.000) 2.706 3.311 ( 1.862 0.000 -0.000) 1.862 3.356 ( -1.089 -0.000 0.000) 1.089 3.400 ( -1.322 -0.000 0.000) 1.322 3.435 ( 2.665 0.000 -0.000) 2.665 3.471 ( -0.600 -0.000 0.000) 0.600 3.730 ( 1.300 0.000 -0.000) 1.300 3.882 ( 5.158 0.000 -0.000) 5.158 3.932 ( 0.907 0.000 -0.000) 0.907 3.936 ( 0.459 0.000 -0.000) 0.459 4.001 ( 1.318 0.000 -0.000) 1.318 4.171 ( -0.472 -0.000 0.000) 0.472 4.173 ( 1.660 0.000 -0.000) 1.660 4.180 ( 2.504 0.000 -0.000) 2.504 4.212 ( -0.006 -0.000 0.000) 0.006 4.299 ( -2.548 -0.000 0.000) 2.548 4.331 ( 0.745 0.000 -0.000) 0.745 4.444 ( 0.590 0.000 -0.000) 0.590 4.530 ( 8.354 0.000 -0.000) 8.354 4.611 ( 1.228 0.000 -0.000) 1.228 4.748 ( -3.477 -0.000 0.000) 3.477 4.749 ( 0.238 0.000 -0.000) 0.238 4.801 ( -5.063 -0.000 0.000) 5.063 5.319 ( -4.076 -0.000 0.000) 4.076 5.401 ( -2.682 -0.000 0.000) 2.682 5.492 ( 1.942 0.000 -0.000) 1.942 5.552 ( -5.818 -0.000 0.000) 5.818 5.683 ( -2.347 -0.000 0.000) 2.347 6.107 ( 2.331 0.000 -0.000) 2.331 6.316 ( -0.823 -0.000 0.000) 0.823 6.387 ( 0.160 0.000 -0.000) 0.160 ======================= Grid point 15 (10/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -0.000 4.094 7.914) 8.911 0.851 ( -0.000 7.275 11.833) 13.891 1.112 ( 0.000 0.172 -0.674) 0.696 1.114 ( -0.000 0.733 12.062) 12.084 1.311 ( 0.000 -2.855 -6.843) 7.414 1.312 ( 0.000 -1.481 -5.474) 5.671 1.405 ( 0.000 -1.383 -1.628) 2.136 1.488 ( -0.000 8.796 13.965) 16.504 1.528 ( 0.000 -3.754 -6.714) 7.692 1.574 ( 0.000 2.359 -2.553) 3.476 1.594 ( -0.000 -2.852 1.372) 3.164 1.638 ( -0.000 3.010 0.807) 3.116 1.705 ( 0.000 -0.496 -3.517) 3.552 1.738 ( 0.000 -0.662 -0.537) 0.852 1.822 ( 0.000 0.973 -1.118) 1.482 1.837 ( -0.000 -1.801 0.545) 1.882 1.869 ( -0.000 3.422 1.579) 3.769 1.892 ( -0.000 -7.593 -0.785) 7.634 1.931 ( -0.000 -0.738 1.391) 1.575 1.955 ( -0.000 1.291 2.483) 2.798 1.988 ( -0.000 -2.963 1.146) 3.177 2.047 ( 0.000 -1.045 -3.058) 3.232 2.102 ( 0.000 2.968 -5.049) 5.856 2.207 ( 0.000 -3.292 -0.904) 3.414 2.373 ( -0.000 0.791 0.625) 1.008 2.430 ( -0.000 6.193 2.719) 6.763 2.484 ( 0.000 -3.334 -2.077) 3.928 2.643 ( 0.000 0.243 -0.445) 0.507 2.679 ( 0.000 -1.875 -2.026) 2.760 2.685 ( -0.000 -1.225 3.432) 3.644 2.893 ( 0.000 2.461 -8.051) 8.418 3.035 ( -0.000 -1.029 1.886) 2.149 3.061 ( -0.000 -0.677 1.330) 1.492 3.116 ( 0.000 -1.247 -6.116) 6.242 3.119 ( -0.000 -0.126 1.745) 1.749 3.150 ( -0.000 -0.986 2.666) 2.842 3.156 ( 0.000 0.026 -4.159) 4.159 3.287 ( -0.000 2.495 5.305) 5.862 3.367 ( -0.000 -0.307 0.841) 0.896 3.449 ( -0.000 -1.963 1.870) 2.711 3.529 ( 0.000 3.291 -1.094) 3.468 3.583 ( -0.000 -0.142 4.192) 4.195 3.769 ( 0.000 -2.787 -3.586) 4.542 3.831 ( 0.000 -1.137 -6.666) 6.762 3.947 ( 0.000 0.109 -3.077) 3.079 4.038 ( 0.000 -0.595 -4.530) 4.568 4.048 ( 0.000 0.159 -0.706) 0.724 4.071 ( 0.000 5.829 -2.399) 6.303 4.168 ( 0.000 0.390 -0.975) 1.050 4.197 ( -0.000 0.531 0.282) 0.601 4.289 ( 0.000 0.485 -4.982) 5.006 4.306 ( -0.000 -3.822 1.225) 4.014 4.353 ( 0.000 2.595 0.151) 2.599 4.514 ( -0.000 -4.393 1.928) 4.797 4.733 ( -0.000 0.469 0.361) 0.592 4.761 ( -0.000 2.271 2.247) 3.195 4.786 ( -0.000 0.368 0.927) 0.997 5.053 ( -0.000 -7.756 3.586) 8.545 5.265 ( 0.000 0.595 -0.658) 0.887 5.378 ( 0.000 3.094 -3.043) 4.340 5.528 ( -0.000 -4.737 2.169) 5.210 5.744 ( -0.000 1.717 1.169) 2.077 5.884 ( -0.000 4.815 7.544) 8.950 5.969 ( 0.000 -1.744 -2.105) 2.733 6.353 ( -0.000 0.524 1.032) 1.157 6.363 ( 0.000 -0.242 -0.859) 0.892 ======================= Grid point 16 (11/32) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -0.535 -0.793 1.032) 1.407 1.008 ( -6.732 -1.249 -1.060) 6.929 1.056 ( 1.836 5.176 7.173) 9.034 1.114 ( -10.847 -0.707 2.479) 11.149 1.276 ( 0.750 0.716 -1.119) 1.526 1.340 ( 3.923 0.778 4.272) 5.852 1.392 ( -2.422 -2.513 -6.061) 6.994 1.433 ( 4.752 -0.254 -0.323) 4.770 1.538 ( 2.768 -0.065 -6.248) 6.835 1.574 ( -1.401 0.123 0.660) 1.554 1.638 ( 0.137 -0.689 -0.448) 0.833 1.680 ( -2.132 0.080 -0.864) 2.302 1.723 ( 1.624 3.311 2.154) 4.271 1.746 ( 4.038 0.837 4.435) 6.056 1.774 ( -5.188 -2.180 0.242) 5.633 1.804 ( -1.445 -1.707 -0.805) 2.377 1.831 ( -0.408 0.511 0.065) 0.658 1.919 ( -0.253 2.428 -0.910) 2.606 1.923 ( -1.570 -0.519 1.993) 2.590 1.969 ( -0.732 -1.321 -0.128) 1.515 2.015 ( 1.280 0.594 3.652) 3.915 2.027 ( -0.164 0.697 -1.076) 1.292 2.095 ( 3.652 0.250 -1.830) 4.093 2.165 ( -0.752 -3.355 -0.467) 3.470 2.398 ( 2.819 0.757 -0.095) 2.920 2.451 ( -0.044 -1.122 -0.841) 1.403 2.505 ( 0.495 2.880 1.302) 3.199 2.565 ( -6.194 0.267 0.080) 6.200 2.692 ( 1.290 -0.070 -1.707) 2.141 2.716 ( 3.283 -2.098 1.158) 4.065 2.854 ( 4.135 0.303 -4.640) 6.223 3.040 ( -1.156 -0.434 1.286) 1.783 3.050 ( -1.866 -0.173 0.362) 1.908 3.060 ( 0.680 -0.668 -2.885) 3.039 3.110 ( -0.436 0.165 -2.460) 2.504 3.147 ( -0.044 -0.099 1.537) 1.541 3.191 ( 2.625 -0.047 1.630) 3.090 3.355 ( 0.016 3.396 2.060) 3.972 3.376 ( -0.337 -1.350 2.164) 2.573 3.454 ( -0.290 -1.793 1.493) 2.351 3.531 ( -1.290 1.521 -0.904) 2.190 3.630 ( 1.165 -0.544 4.261) 4.450 3.743 ( 2.673 -2.200 -4.327) 5.542 3.766 ( 2.999 0.285 -2.884) 4.170 3.923 ( 1.152 -0.391 -2.450) 2.736 3.966 ( -2.111 -0.139 -2.879) 3.572 4.065 ( 2.844 0.063 -0.605) 2.908 4.123 ( 1.642 3.750 -1.233) 4.275 4.171 ( 1.251 1.473 -1.346) 2.355 4.208 ( 0.669 0.910 -1.511) 1.886 4.251 ( -0.242 0.329 -0.665) 0.780 4.290 ( 1.418 -3.376 1.437) 3.933 4.384 ( 1.240 0.105 0.345) 1.291 4.512 ( 0.368 -1.223 0.630) 1.424 4.683 ( -6.638 -0.814 0.339) 6.696 4.752 ( -1.288 0.835 -0.748) 1.708 4.850 ( 1.731 3.710 1.885) 4.507 4.996 ( -4.390 -6.691 2.756) 8.464 5.294 ( 4.054 0.056 -0.806) 4.134 5.383 ( 2.185 2.427 -3.026) 4.452 5.504 ( -1.609 -3.014 1.339) 3.670 5.747 ( -2.565 0.709 1.040) 2.857 5.899 ( -3.593 -1.207 -1.515) 4.082 6.000 ( 0.557 2.954 4.411) 5.338 6.350 ( -0.358 -0.222 -0.637) 0.764 6.368 ( 0.355 0.299 0.581) 0.744 ======================= Grid point 17 (12/32) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -12.004 -0.000 0.000) 12.004 0.898 ( -4.975 -0.000 0.000) 4.975 0.935 ( -11.746 -0.000 0.000) 11.746 1.215 ( -8.125 -0.000 0.000) 8.125 1.257 ( 9.542 0.000 -0.000) 9.542 1.304 ( -1.977 -0.000 0.000) 1.977 1.344 ( -7.398 -0.000 0.000) 7.398 1.511 ( 5.797 0.000 -0.000) 5.797 1.544 ( -2.367 -0.000 0.000) 2.367 1.574 ( 5.885 0.000 -0.000) 5.885 1.645 ( 0.080 0.000 -0.000) 0.080 1.651 ( 2.872 0.000 -0.000) 2.872 1.698 ( -2.240 -0.000 0.000) 2.240 1.743 ( -2.070 -0.000 0.000) 2.070 1.775 ( 0.042 0.000 -0.000) 0.042 1.823 ( 0.094 0.000 -0.000) 0.094 1.881 ( 2.557 0.000 -0.000) 2.557 1.903 ( -1.841 -0.000 0.000) 1.841 1.937 ( 3.216 0.000 -0.000) 3.216 1.972 ( 3.492 0.000 -0.000) 3.492 1.995 ( -2.452 -0.000 0.000) 2.452 2.060 ( 1.001 0.000 -0.000) 1.001 2.129 ( 0.108 0.000 -0.000) 0.108 2.158 ( 3.288 0.000 -0.000) 3.288 2.434 ( -1.410 -0.000 0.000) 1.410 2.442 ( -7.128 -0.000 0.000) 7.128 2.454 ( 4.340 0.000 -0.000) 4.340 2.569 ( 1.930 0.000 -0.000) 1.930 2.673 ( -1.678 -0.000 0.000) 1.678 2.772 ( 4.445 0.000 -0.000) 4.445 2.902 ( 5.323 0.000 -0.000) 5.323 3.019 ( -2.541 -0.000 0.000) 2.541 3.030 ( -0.845 -0.000 0.000) 0.845 3.067 ( 2.414 0.000 -0.000) 2.414 3.089 ( -0.479 -0.000 0.000) 0.479 3.151 ( -0.937 -0.000 0.000) 0.937 3.241 ( 3.154 0.000 -0.000) 3.154 3.373 ( 1.026 0.000 -0.000) 1.026 3.388 ( -1.033 -0.000 0.000) 1.033 3.439 ( -1.395 -0.000 0.000) 1.395 3.507 ( -1.848 -0.000 0.000) 1.848 3.694 ( 1.023 0.000 -0.000) 1.023 3.730 ( 5.454 0.000 -0.000) 5.454 3.843 ( 7.006 0.000 -0.000) 7.006 3.922 ( 1.382 0.000 -0.000) 1.382 3.929 ( -0.834 -0.000 0.000) 0.834 4.106 ( 3.177 0.000 -0.000) 3.177 4.138 ( 0.475 0.000 -0.000) 0.475 4.176 ( 0.358 0.000 -0.000) 0.358 4.207 ( 0.611 0.000 -0.000) 0.611 4.266 ( 1.802 0.000 -0.000) 1.802 4.342 ( 5.464 0.000 -0.000) 5.464 4.389 ( -0.287 -0.000 0.000) 0.287 4.493 ( -3.903 -0.000 0.000) 3.903 4.604 ( -2.654 -0.000 0.000) 2.654 4.740 ( -0.373 -0.000 0.000) 0.373 4.898 ( -6.593 -0.000 0.000) 6.593 4.898 ( -0.683 -0.000 0.000) 0.683 5.344 ( 3.502 0.000 -0.000) 3.502 5.405 ( 2.172 0.000 -0.000) 2.172 5.473 ( -2.070 -0.000 0.000) 2.070 5.709 ( -4.524 -0.000 0.000) 4.524 5.814 ( -6.148 -0.000 0.000) 6.148 6.050 ( 1.438 0.000 -0.000) 1.438 6.338 ( -0.658 -0.000 0.000) 0.658 6.378 ( 0.437 0.000 -0.000) 0.437 ======================= Grid point 23 (13/32) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -0.000 0.000 0.000) 0.000 1.043 ( -0.000 0.000 0.000) 0.000 1.113 ( -0.000 0.000 0.000) 0.000 1.226 ( -0.000 0.000 0.000) 0.000 1.270 ( -0.000 -0.000 0.000) 0.000 1.355 ( -0.000 0.000 0.000) 0.000 1.379 ( -0.000 0.000 0.000) 0.000 1.399 ( -0.000 0.000 0.000) 0.000 1.417 ( 0.000 -0.000 -0.000) 0.000 1.609 ( -0.000 0.000 0.000) 0.000 1.625 ( -0.000 0.000 0.000) 0.000 1.693 ( 0.000 -0.000 -0.000) 0.000 1.733 ( 0.000 0.000 -0.000) 0.000 1.733 ( -0.000 0.000 0.000) 0.000 1.783 ( -0.000 0.000 0.000) 0.000 1.813 ( -0.000 0.000 0.000) 0.000 1.835 ( -0.000 0.000 0.000) 0.000 1.911 ( -0.000 0.000 0.000) 0.000 1.951 ( -0.000 0.000 0.000) 0.000 2.002 ( -0.000 0.000 0.000) 0.000 2.017 ( -0.000 0.000 0.000) 0.000 2.045 ( -0.000 -0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.150 ( -0.000 -0.000 0.000) 0.000 2.374 ( 0.000 0.000 -0.000) 0.000 2.441 ( -0.000 0.000 0.000) 0.000 2.527 ( -0.000 0.000 0.000) 0.000 2.639 ( -0.000 0.000 0.000) 0.000 2.655 ( -0.000 0.000 0.000) 0.000 2.682 ( -0.000 0.000 0.000) 0.000 2.788 ( -0.000 0.000 0.000) 0.000 3.025 ( -0.000 0.000 0.000) 0.000 3.058 ( -0.000 0.000 0.000) 0.000 3.076 ( -0.000 0.000 0.000) 0.000 3.097 ( -0.000 0.000 0.000) 0.000 3.151 ( -0.000 0.000 0.000) 0.000 3.182 ( -0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.399 ( -0.000 0.000 0.000) 0.000 3.461 ( -0.000 -0.000 0.000) 0.000 3.544 ( -0.000 0.000 0.000) 0.000 3.642 ( -0.000 0.000 0.000) 0.000 3.698 ( -0.000 0.000 0.000) 0.000 3.710 ( -0.000 0.000 0.000) 0.000 3.900 ( -0.000 0.000 0.000) 0.000 3.967 ( -0.000 0.000 0.000) 0.000 4.033 ( -0.000 -0.000 0.000) 0.000 4.134 ( -0.000 0.000 0.000) 0.000 4.163 ( -0.000 -0.000 0.000) 0.000 4.196 ( -0.000 0.000 0.000) 0.000 4.254 ( -0.000 0.000 0.000) 0.000 4.260 ( -0.000 0.000 0.000) 0.000 4.384 ( -0.000 0.000 0.000) 0.000 4.507 ( -0.000 0.000 0.000) 0.000 4.729 ( -0.000 0.000 0.000) 0.000 4.800 ( -0.000 0.000 0.000) 0.000 4.818 ( -0.000 0.000 0.000) 0.000 5.019 ( -0.000 0.000 0.000) 0.000 5.260 ( -0.000 0.000 0.000) 0.000 5.361 ( -0.000 0.000 0.000) 0.000 5.511 ( -0.000 0.000 0.000) 0.000 5.771 ( -0.000 0.000 0.000) 0.000 5.912 ( -0.000 0.000 0.000) 0.000 6.034 ( -0.000 0.000 0.000) 0.000 6.348 ( -0.000 0.000 0.000) 0.000 6.370 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 46 (14/32) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -0.000 0.000 16.622) 16.622 0.558 ( -0.000 0.000 16.622) 16.622 1.026 ( -0.000 0.000 8.025) 8.025 1.026 ( -0.000 0.000 8.025) 8.025 1.041 ( -0.000 0.000 28.761) 28.761 1.392 ( 0.000 -0.000 -0.370) 0.370 1.508 ( 0.000 -0.000 -5.235) 5.235 1.508 ( 0.000 -0.000 -5.235) 5.235 1.510 ( 0.000 -0.000 -7.830) 7.830 1.612 ( 0.000 -0.000 -3.343) 3.343 1.612 ( 0.000 -0.000 -3.343) 3.343 1.712 ( 0.000 -0.000 -6.587) 6.587 1.768 ( 0.000 -0.000 -2.931) 2.931 1.768 ( 0.000 -0.000 -2.931) 2.931 1.788 ( -0.000 0.000 1.819) 1.819 1.827 ( -0.000 0.000 3.035) 3.035 1.827 ( -0.000 0.000 3.035) 3.035 1.885 ( -0.000 0.000 1.577) 1.577 1.986 ( 0.000 -0.000 -1.797) 1.797 1.986 ( 0.000 -0.000 -1.797) 1.797 2.108 ( 0.000 -0.000 -5.542) 5.542 2.108 ( 0.000 -0.000 -5.542) 5.542 2.165 ( -0.000 0.000 3.399) 3.399 2.165 ( -0.000 0.000 3.399) 3.399 2.274 ( 0.000 -0.000 -1.239) 1.239 2.338 ( -0.000 0.000 2.065) 2.065 2.609 ( -0.000 0.000 7.372) 7.372 2.642 ( 0.000 -0.000 -2.021) 2.021 2.642 ( 0.000 -0.000 -2.021) 2.021 2.717 ( -0.000 0.000 0.478) 0.478 2.885 ( 0.000 -0.000 -6.714) 6.714 3.062 ( -0.000 0.000 0.297) 0.297 3.067 ( -0.000 0.000 0.553) 0.553 3.120 ( -0.000 0.000 3.354) 3.354 3.120 ( -0.000 0.000 3.354) 3.354 3.209 ( 0.000 -0.000 -5.719) 5.719 3.209 ( 0.000 -0.000 -5.719) 5.719 3.223 ( -0.000 0.000 1.450) 1.450 3.390 ( 0.000 0.000 0.201) 0.201 3.390 ( 0.000 -0.000 0.201) 0.201 3.506 ( -0.000 0.000 2.321) 2.321 3.506 ( -0.000 0.000 2.321) 2.321 3.880 ( 0.000 -0.000 -3.103) 3.103 3.880 ( 0.000 -0.000 -3.103) 3.103 3.934 ( 0.000 -0.000 -3.333) 3.333 3.934 ( 0.000 -0.000 -3.333) 3.333 4.130 ( 0.000 -0.000 -5.344) 5.344 4.130 ( 0.000 -0.000 -5.344) 5.344 4.204 ( 0.000 -0.000 -2.692) 2.692 4.204 ( 0.000 -0.000 -2.692) 2.692 4.294 ( -0.000 0.000 1.953) 1.953 4.294 ( -0.000 0.000 1.953) 1.953 4.316 ( 0.000 -0.000 -7.202) 7.202 4.683 ( -0.000 0.000 1.686) 1.686 4.703 ( -0.000 0.000 2.941) 2.941 4.703 ( -0.000 0.000 2.941) 2.941 4.720 ( 0.000 -0.000 -0.141) 0.141 5.156 ( 0.000 -0.000 -4.103) 4.103 5.324 ( -0.000 0.000 3.178) 3.178 5.324 ( -0.000 0.000 3.178) 3.178 5.643 ( -0.000 0.000 5.716) 5.716 5.643 ( -0.000 0.000 5.716) 5.716 5.692 ( -0.000 0.000 1.542) 1.542 6.050 ( 0.000 -0.000 -2.988) 2.988 6.329 ( -0.000 0.000 1.268) 1.268 6.376 ( 0.000 -0.000 -0.691) 0.691 ======================= Grid point 47 (15/32) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 3.894 2.248 14.097) 14.796 0.776 ( 5.184 2.993 14.038) 15.261 1.082 ( -3.791 -2.189 3.064) 5.344 1.102 ( -2.296 -1.326 9.141) 9.518 1.331 ( 0.574 0.331 13.040) 13.057 1.378 ( -1.948 -1.124 -8.724) 9.009 1.393 ( 1.977 1.141 6.001) 6.421 1.445 ( -1.735 -1.002 -8.040) 8.286 1.509 ( 4.898 2.828 -0.309) 5.664 1.558 ( 2.010 1.160 -2.531) 3.434 1.617 ( -2.310 -1.334 -4.956) 5.628 1.631 ( 2.031 1.173 -3.094) 3.882 1.697 ( -2.181 -1.259 -0.535) 2.574 1.742 ( -0.396 -0.229 -3.254) 3.286 1.787 ( -2.425 -1.400 1.285) 3.081 1.861 ( 2.664 1.538 2.208) 3.787 1.896 ( -0.439 -0.253 1.993) 2.057 1.913 ( 0.921 0.532 2.127) 2.378 1.915 ( -1.974 -1.139 -1.575) 2.770 1.970 ( -4.277 -2.470 -6.233) 7.953 2.034 ( 0.206 0.119 0.008) 0.238 2.052 ( -1.057 -0.610 -5.281) 5.420 2.107 ( -1.270 -0.733 1.348) 1.992 2.250 ( -1.248 -0.721 -0.404) 1.497 2.326 ( 6.345 3.663 3.875) 8.288 2.359 ( 1.279 0.739 0.078) 1.479 2.579 ( -2.791 -1.611 -2.716) 4.215 2.588 ( -4.155 -2.399 -0.449) 4.819 2.702 ( 1.455 0.840 6.422) 6.638 2.729 ( 0.630 0.364 -3.010) 3.096 2.852 ( 3.910 2.258 -4.783) 6.577 3.055 ( -1.784 -1.030 1.563) 2.585 3.060 ( -1.983 -1.145 0.950) 2.479 3.128 ( -0.519 -0.299 -5.289) 5.322 3.130 ( -0.521 -0.301 1.441) 1.561 3.153 ( -0.230 -0.133 -2.987) 2.999 3.199 ( 2.152 1.243 2.478) 3.510 3.232 ( -0.142 -0.082 0.948) 0.962 3.394 ( 1.771 1.022 -1.230) 2.386 3.435 ( 2.367 1.367 0.384) 2.760 3.507 ( -1.321 -0.763 2.655) 3.063 3.564 ( 0.872 0.503 4.852) 4.956 3.821 ( -0.763 -0.441 -5.575) 5.644 3.835 ( -0.728 -0.420 -3.631) 3.727 3.912 ( 3.378 1.951 -3.305) 5.113 3.936 ( 2.387 1.378 -6.006) 6.608 4.070 ( 1.539 0.889 -3.659) 4.068 4.072 ( 0.793 0.458 -5.993) 6.063 4.177 ( 0.391 0.226 0.303) 0.544 4.208 ( 1.247 0.720 -2.770) 3.122 4.246 ( -0.152 -0.088 -4.690) 4.693 4.305 ( -0.637 -0.368 2.483) 2.589 4.355 ( 3.110 1.796 1.001) 3.728 4.679 ( -3.379 -1.951 1.009) 4.030 4.695 ( -1.926 -1.112 2.171) 3.108 4.713 ( -1.889 -1.091 1.450) 2.619 4.725 ( 0.375 0.216 -0.196) 0.475 5.122 ( -0.530 -0.306 -1.521) 1.639 5.302 ( -1.247 -0.720 1.417) 2.020 5.392 ( 0.616 0.356 2.617) 2.712 5.623 ( -4.558 -2.632 4.215) 6.743 5.709 ( -0.223 -0.129 1.537) 1.558 5.783 ( 4.351 2.512 7.148) 8.737 5.988 ( -2.872 -1.658 -3.427) 4.769 6.346 ( 0.429 0.248 1.161) 1.262 6.365 ( -0.266 -0.154 -0.777) 0.836 ======================= Grid point 48 (16/32) ======================= q-point: ( 0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -8.599 -4.965 -0.975) 9.977 0.948 ( 1.226 0.708 6.087) 6.249 1.013 ( 3.352 1.935 10.022) 10.743 1.043 ( -10.509 -6.068 0.857) 12.165 1.281 ( -0.764 -0.441 -2.771) 2.908 1.357 ( -0.898 -0.518 -1.231) 1.609 1.378 ( 0.690 0.398 -3.434) 3.525 1.491 ( 3.592 2.074 1.622) 4.454 1.545 ( -0.373 -0.215 -3.132) 3.161 1.592 ( 3.683 2.126 -1.971) 4.687 1.610 ( 0.807 0.466 -2.541) 2.706 1.652 ( 3.269 1.887 1.694) 4.137 1.693 ( -1.997 -1.153 -1.740) 2.889 1.751 ( -9.543 -5.509 -0.870) 11.053 1.766 ( -1.566 -0.904 3.377) 3.831 1.768 ( 5.770 3.331 6.728) 9.469 1.871 ( -1.648 -0.951 -0.011) 1.903 1.907 ( -0.848 -0.490 1.124) 1.491 1.928 ( 2.012 1.162 -1.164) 2.599 1.952 ( 0.700 0.404 -2.120) 2.269 1.987 ( 0.242 0.140 -2.571) 2.586 2.041 ( 0.470 0.271 0.567) 0.785 2.137 ( 3.105 1.792 -0.657) 3.645 2.219 ( -2.915 -1.683 1.996) 3.913 2.397 ( 3.041 1.756 0.187) 3.516 2.468 ( 4.403 2.542 3.188) 6.001 2.488 ( -3.621 -2.091 -3.225) 5.281 2.510 ( -4.023 -2.323 1.114) 4.777 2.686 ( -0.404 -0.233 -3.791) 3.820 2.782 ( 1.671 0.965 2.713) 3.329 2.895 ( 4.195 2.422 -2.127) 5.290 3.028 ( -2.072 -1.196 0.403) 2.426 3.041 ( -1.933 -1.116 2.301) 3.206 3.075 ( 0.536 0.309 -3.562) 3.616 3.103 ( 0.042 0.024 -2.696) 2.697 3.154 ( -1.450 -0.837 2.598) 3.091 3.259 ( 1.529 0.883 1.723) 2.467 3.260 ( 2.124 1.226 1.249) 2.752 3.403 ( 0.893 0.516 -1.645) 1.942 3.468 ( 0.754 0.436 0.250) 0.906 3.506 ( -1.772 -1.023 1.354) 2.454 3.641 ( 1.233 0.712 5.622) 5.799 3.763 ( 1.683 0.972 -5.793) 6.110 3.813 ( 2.491 1.438 -2.393) 3.742 3.906 ( 0.942 0.544 -3.081) 3.267 3.943 ( 3.511 2.027 -4.471) 6.035 4.049 ( 3.232 1.866 -3.639) 5.212 4.103 ( 5.337 3.082 -4.406) 7.576 4.201 ( 0.527 0.304 -1.105) 1.261 4.204 ( 0.346 0.200 -2.251) 2.287 4.208 ( 1.656 0.956 0.667) 2.025 4.314 ( -1.253 -0.723 2.134) 2.578 4.422 ( 2.678 1.546 1.335) 3.369 4.577 ( -6.967 -4.022 0.297) 8.050 4.679 ( -2.020 -1.166 1.433) 2.737 4.708 ( 0.230 0.133 -0.845) 0.886 4.727 ( 0.380 0.219 -0.544) 0.699 5.072 ( -5.173 -2.987 1.141) 6.082 5.321 ( 3.531 2.039 -2.221) 4.643 5.415 ( -1.357 -0.784 3.640) 3.963 5.576 ( -4.677 -2.700 2.417) 5.917 5.707 ( -1.996 -1.152 1.552) 2.778 5.883 ( -4.699 -2.713 -2.827) 6.118 5.929 ( 4.321 2.495 4.888) 6.985 6.350 ( -0.566 -0.327 -0.637) 0.913 6.366 ( 0.580 0.335 0.742) 1.000 ======================= Grid point 49 (17/32) ======================= q-point: (-0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -12.155 -7.018 -0.457) 14.043 0.809 ( -13.591 -7.847 -1.203) 15.740 0.926 ( -2.704 -1.561 -3.154) 4.438 1.114 ( -4.443 -2.565 6.650) 8.399 1.215 ( -14.191 -8.193 0.867) 16.409 1.342 ( 0.345 0.199 4.057) 4.077 1.357 ( 5.734 3.310 -3.189) 7.349 1.546 ( 3.382 1.953 0.446) 3.931 1.585 ( 4.252 2.455 1.486) 5.129 1.605 ( 1.909 1.102 -3.762) 4.360 1.606 ( 0.876 0.506 -1.248) 1.606 1.678 ( -1.035 -0.598 -0.214) 1.214 1.680 ( 1.850 1.068 -1.206) 2.453 1.701 ( 3.043 1.757 3.133) 4.708 1.788 ( -0.623 -0.360 0.554) 0.908 1.847 ( 0.734 0.424 -2.944) 3.063 1.876 ( -0.661 -0.382 3.080) 3.173 1.893 ( -1.948 -1.125 1.229) 2.563 1.925 ( -0.025 -0.014 -2.920) 2.920 1.980 ( 4.814 2.779 1.624) 5.791 1.992 ( 3.065 1.769 -3.952) 5.305 2.059 ( 1.968 1.136 -1.521) 2.734 2.182 ( 2.587 1.494 -0.819) 3.098 2.202 ( -3.844 -2.220 6.719) 8.053 2.379 ( -3.750 -2.165 -3.451) 5.537 2.427 ( -5.156 -2.977 1.223) 6.079 2.478 ( 4.619 2.667 0.514) 5.359 2.584 ( 3.506 2.024 2.034) 4.530 2.648 ( -1.378 -0.796 -0.492) 1.666 2.812 ( 1.139 0.658 -1.663) 2.121 2.952 ( 3.599 2.078 -0.242) 4.163 3.000 ( -1.415 -0.817 0.448) 1.694 3.034 ( -1.396 -0.806 2.225) 2.747 3.082 ( 0.015 0.009 -1.584) 1.584 3.083 ( 2.476 1.430 -0.389) 2.886 3.147 ( -1.802 -1.040 1.344) 2.477 3.299 ( 1.761 1.017 -0.600) 2.120 3.302 ( 1.590 0.918 0.205) 1.847 3.403 ( 1.087 0.628 -1.122) 1.683 3.463 ( -2.684 -1.550 -1.415) 3.407 3.473 ( -0.332 -0.192 0.638) 0.744 3.704 ( 1.156 0.668 -1.658) 2.129 3.771 ( 4.779 2.759 -0.510) 5.542 3.869 ( 4.372 2.524 -0.898) 5.128 3.930 ( 1.397 0.806 3.379) 3.744 3.938 ( 2.387 1.378 -4.298) 5.106 4.103 ( 4.432 2.559 -1.090) 5.233 4.141 ( 3.907 2.256 -4.043) 6.058 4.188 ( -0.503 -0.290 0.528) 0.785 4.204 ( 0.458 0.264 -0.258) 0.588 4.266 ( 4.227 2.440 -1.391) 5.075 4.304 ( -2.648 -1.529 2.570) 3.995 4.470 ( 0.979 0.565 1.192) 1.643 4.477 ( -3.678 -2.124 0.280) 4.256 4.661 ( -1.363 -0.787 1.570) 2.223 4.696 ( 0.386 0.223 -2.392) 2.433 4.733 ( 0.818 0.472 0.001) 0.944 4.968 ( -6.589 -3.804 -0.211) 7.611 5.363 ( 3.450 1.992 -2.735) 4.832 5.429 ( -2.282 -1.318 5.049) 5.696 5.503 ( -4.739 -2.736 0.013) 5.472 5.670 ( -4.177 -2.411 2.037) 5.235 5.774 ( -4.567 -2.637 -1.102) 5.387 6.033 ( 3.569 2.061 1.027) 4.247 6.334 ( -0.727 -0.420 -0.142) 0.851 6.380 ( 0.418 0.241 0.182) 0.516 ======================= Grid point 50 (18/32) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( -12.566 -7.255 5.226) 15.423 0.576 ( -13.258 -7.654 5.304) 16.201 0.874 ( -0.984 -0.568 1.015) 1.524 0.941 ( -20.208 -11.667 11.020) 25.806 1.056 ( -6.510 -3.758 4.191) 8.606 1.375 ( 0.462 0.267 0.572) 0.782 1.453 ( 6.632 3.829 -2.497) 8.055 1.599 ( 3.140 1.813 -5.772) 6.816 1.600 ( 1.704 0.984 -2.414) 3.115 1.647 ( 0.490 0.283 -0.273) 0.628 1.664 ( 2.415 1.394 0.920) 2.936 1.668 ( 2.857 1.650 2.842) 4.354 1.712 ( 1.259 0.727 -1.887) 2.382 1.765 ( 0.561 0.324 -1.020) 1.208 1.779 ( 0.600 0.346 3.095) 3.172 1.821 ( -0.075 -0.043 -1.173) 1.176 1.876 ( -1.615 -0.932 1.927) 2.681 1.895 ( 0.031 0.018 -0.637) 0.638 1.914 ( 2.899 1.674 -2.120) 3.963 1.958 ( 1.521 0.878 -5.839) 6.098 2.077 ( 2.795 1.614 -3.238) 4.572 2.097 ( 4.519 2.609 0.689) 5.263 2.213 ( 1.469 0.848 0.260) 1.716 2.229 ( -2.207 -1.274 8.063) 8.456 2.271 ( -3.898 -2.251 -3.889) 5.949 2.346 ( -5.609 -3.239 2.004) 6.780 2.563 ( 4.812 2.778 -1.462) 5.746 2.601 ( -2.870 -1.657 0.882) 3.430 2.654 ( 1.512 0.873 0.513) 1.819 2.797 ( 0.945 0.546 -4.369) 4.503 2.984 ( -1.181 -0.682 0.731) 1.547 3.016 ( 2.919 1.685 0.751) 3.453 3.047 ( -0.259 -0.150 3.036) 3.051 3.069 ( -0.450 -0.260 0.117) 0.533 3.109 ( -1.625 -0.938 -2.601) 3.207 3.138 ( 2.476 1.430 1.547) 3.251 3.308 ( 0.771 0.445 -3.156) 3.279 3.310 ( 1.312 0.757 -2.797) 3.181 3.393 ( -1.566 -0.904 -2.348) 2.964 3.426 ( 1.578 0.911 -0.287) 1.845 3.480 ( -0.256 -0.148 1.645) 1.672 3.647 ( -0.925 -0.534 -8.366) 8.434 3.891 ( 1.781 1.028 -3.645) 4.185 3.898 ( 5.228 3.019 3.439) 6.948 3.966 ( 1.428 0.825 0.070) 1.651 3.986 ( -0.503 -0.290 3.265) 3.316 4.155 ( 2.980 1.721 -2.530) 4.271 4.156 ( 2.017 1.164 -3.158) 3.924 4.199 ( -0.401 -0.232 2.515) 2.557 4.214 ( 0.978 0.564 0.533) 1.248 4.287 ( -1.551 -0.896 1.860) 2.582 4.310 ( 2.221 1.282 -2.220) 3.392 4.453 ( -0.252 -0.146 0.030) 0.293 4.496 ( 2.720 1.571 -0.610) 3.200 4.677 ( -0.517 -0.299 2.973) 3.033 4.680 ( 0.687 0.396 -1.625) 1.808 4.795 ( 4.562 2.634 7.918) 9.511 4.846 ( -5.615 -3.242 -1.425) 6.638 5.323 ( -4.501 -2.599 -2.611) 5.816 5.429 ( -3.147 -1.817 2.913) 4.657 5.476 ( 2.529 1.460 0.165) 2.924 5.614 ( -5.493 -3.171 4.947) 8.044 5.708 ( -2.714 -1.567 0.738) 3.219 6.077 ( 2.395 1.383 -2.894) 4.003 6.323 ( -0.703 -0.406 0.503) 0.955 6.385 ( 0.166 0.096 -0.300) 0.356 ======================= Grid point 53 (19/32) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -0.000 1.345 11.342) 11.421 0.912 ( -0.000 2.808 13.587) 13.874 1.139 ( -0.000 -2.939 1.520) 3.308 1.222 ( -0.000 1.647 8.882) 9.033 1.300 ( 0.000 -4.375 -4.172) 6.046 1.301 ( 0.000 -4.039 -4.988) 6.418 1.410 ( 0.000 0.468 -0.690) 0.834 1.474 ( 0.000 3.966 -4.811) 6.235 1.486 ( 0.000 -1.110 -2.774) 2.988 1.563 ( -0.000 3.762 10.409) 11.068 1.566 ( 0.000 -0.890 -4.096) 4.192 1.608 ( 0.000 4.109 -3.814) 5.606 1.680 ( 0.000 -1.119 -1.121) 1.583 1.718 ( 0.000 1.271 -1.999) 2.369 1.827 ( -0.000 -2.402 1.596) 2.884 1.840 ( -0.000 1.473 0.542) 1.569 1.899 ( 0.000 -1.319 -6.415) 6.550 1.899 ( -0.000 -2.534 0.721) 2.634 1.925 ( 0.000 1.422 -1.937) 2.403 1.957 ( 0.000 4.308 0.189) 4.313 2.016 ( 0.000 -0.193 -2.481) 2.489 2.021 ( -0.000 -0.244 0.326) 0.408 2.124 ( -0.000 -7.218 4.175) 8.339 2.255 ( -0.000 -2.094 2.389) 3.177 2.349 ( 0.000 1.987 -0.810) 2.146 2.367 ( -0.000 6.010 3.630) 7.021 2.528 ( 0.000 -5.207 -2.360) 5.717 2.627 ( 0.000 1.170 -1.009) 1.545 2.689 ( 0.000 -1.115 -2.596) 2.826 2.750 ( -0.000 -1.265 4.327) 4.508 2.797 ( 0.000 1.330 -2.055) 2.448 3.069 ( 0.000 -1.098 -3.401) 3.574 3.077 ( -0.000 -1.340 1.424) 1.955 3.091 ( -0.000 -0.897 0.246) 0.930 3.101 ( 0.000 0.717 -3.166) 3.247 3.151 ( -0.000 -0.990 1.060) 1.451 3.202 ( -0.000 -1.195 1.974) 2.308 3.258 ( 0.000 3.573 0.361) 3.591 3.378 ( -0.000 0.159 0.906) 0.920 3.453 ( 0.000 4.759 -0.434) 4.779 3.527 ( -0.000 -3.633 3.020) 4.724 3.620 ( -0.000 1.830 4.271) 4.647 3.761 ( 0.000 -0.830 -7.436) 7.482 3.773 ( 0.000 -2.815 -3.653) 4.612 3.856 ( 0.000 4.014 -5.661) 6.940 3.903 ( 0.000 6.786 -4.372) 8.072 4.004 ( 0.000 -0.388 -4.266) 4.284 4.022 ( 0.000 1.267 -3.250) 3.488 4.175 ( -0.000 -0.371 0.542) 0.656 4.189 ( 0.000 0.294 -0.044) 0.297 4.216 ( 0.000 1.886 -2.825) 3.396 4.351 ( -0.000 0.600 2.967) 3.027 4.353 ( -0.000 -0.667 2.550) 2.636 4.637 ( -0.000 -6.936 0.154) 6.938 4.715 ( 0.000 0.551 -0.515) 0.754 4.740 ( 0.000 1.934 0.262) 1.951 4.766 ( 0.000 1.830 -1.237) 2.209 5.068 ( 0.000 1.695 -5.737) 5.982 5.347 ( -0.000 -5.295 5.356) 7.532 5.409 ( -0.000 -2.935 5.062) 5.851 5.644 ( -0.000 -6.969 2.179) 7.302 5.738 ( -0.000 1.013 1.744) 2.017 5.858 ( -0.000 6.756 4.533) 8.136 5.961 ( 0.000 -0.869 -3.298) 3.411 6.356 ( -0.000 0.362 0.833) 0.908 6.358 ( 0.000 -0.227 -0.648) 0.686 ======================= Grid point 54 (20/32) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -1.401 -4.615 2.126) 5.271 1.042 ( -8.569 -3.418 -0.203) 9.228 1.087 ( 2.827 1.583 8.925) 9.495 1.156 ( -9.556 -2.262 0.555) 9.836 1.277 ( 1.664 0.220 2.849) 3.307 1.356 ( 2.446 1.781 1.413) 3.340 1.368 ( -4.158 -1.693 -4.150) 6.113 1.450 ( 3.137 0.450 0.511) 3.210 1.489 ( 6.093 -1.599 -2.159) 6.659 1.537 ( -0.663 2.713 -1.891) 3.373 1.594 ( 0.555 2.894 -3.161) 4.322 1.655 ( 0.385 3.896 -0.586) 3.959 1.683 ( 0.060 0.283 -1.563) 1.589 1.749 ( 3.744 0.976 0.167) 3.872 1.795 ( -3.032 -1.408 -3.772) 5.040 1.823 ( -1.296 -0.029 3.887) 4.097 1.869 ( -0.508 1.731 -1.552) 2.380 1.883 ( 1.404 -3.248 0.314) 3.553 1.915 ( 0.833 0.956 -1.743) 2.155 1.960 ( -2.198 1.352 -0.874) 2.724 1.997 ( -1.904 1.606 0.047) 2.492 2.031 ( 0.609 -0.160 -0.457) 0.778 2.112 ( 0.251 -2.771 2.399) 3.673 2.263 ( -0.962 -4.808 4.413) 6.597 2.373 ( 2.817 1.783 -0.231) 3.341 2.463 ( -0.849 -2.613 -2.240) 3.545 2.475 ( 2.945 3.817 2.870) 5.611 2.578 ( -5.534 -0.737 0.542) 5.609 2.665 ( -0.151 0.827 -1.261) 1.515 2.771 ( 1.548 -2.895 0.814) 3.383 2.834 ( 4.617 -0.151 0.845) 4.696 3.037 ( 0.832 -0.163 -1.364) 1.606 3.057 ( -2.095 -0.390 -0.328) 2.156 3.068 ( -0.905 -0.994 -0.576) 1.463 3.092 ( -0.984 0.066 1.130) 1.500 3.174 ( 1.276 -1.192 0.620) 1.853 3.214 ( 1.661 -1.135 0.488) 2.070 3.292 ( 0.528 4.658 -1.203) 4.840 3.391 ( -0.364 0.237 0.617) 0.755 3.485 ( -0.128 3.263 0.218) 3.273 3.517 ( -0.813 -3.238 0.402) 3.362 3.671 ( 0.954 0.391 2.535) 2.736 3.682 ( 0.715 0.546 -6.771) 6.830 3.750 ( 3.798 0.048 -1.905) 4.249 3.846 ( 2.142 3.350 -4.631) 6.104 3.916 ( -0.031 5.267 -2.601) 5.874 4.005 ( 3.436 2.665 -1.223) 4.517 4.030 ( 1.954 2.330 -0.896) 3.170 4.183 ( 0.489 -0.114 0.441) 0.668 4.200 ( 0.060 -0.122 1.744) 1.749 4.215 ( 0.292 2.310 -0.828) 2.472 4.348 ( -1.258 -2.170 2.358) 3.443 4.413 ( 2.690 -0.624 2.589) 3.786 4.583 ( -0.653 -5.524 -0.591) 5.594 4.685 ( -4.721 -0.692 -1.784) 5.094 4.725 ( -0.533 1.377 -0.285) 1.504 4.765 ( -1.145 5.331 -2.104) 5.845 5.031 ( 1.949 -0.153 -6.670) 6.950 5.338 ( -2.466 -4.250 5.135) 7.107 5.456 ( 0.985 -4.480 6.878) 8.267 5.594 ( -1.367 -6.656 0.562) 6.818 5.749 ( -1.843 0.574 1.210) 2.278 5.890 ( -2.593 -0.593 -2.493) 3.645 5.964 ( 0.899 5.385 1.308) 5.614 6.349 ( -0.320 -0.249 -0.276) 0.490 6.368 ( 0.354 0.324 0.292) 0.562 ======================= Grid point 55 (21/32) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -11.171 -3.762 2.742) 12.102 0.930 ( -3.208 -2.718 0.922) 4.304 0.951 ( -13.293 -2.852 0.017) 13.595 1.234 ( -4.445 -3.860 -3.759) 6.985 1.254 ( 4.709 1.466 4.435) 6.633 1.336 ( -1.976 -0.068 3.421) 3.952 1.391 ( 0.209 -2.219 4.214) 4.767 1.499 ( 2.646 1.394 -0.472) 3.027 1.550 ( 3.003 -0.109 -0.825) 3.117 1.553 ( 1.703 0.272 -0.823) 1.911 1.582 ( -0.071 2.455 -3.888) 4.598 1.672 ( 0.044 4.052 -1.104) 4.200 1.677 ( 1.548 1.082 -0.041) 1.889 1.705 ( -0.780 0.392 0.164) 0.888 1.799 ( -0.361 -1.114 0.176) 1.184 1.819 ( -0.459 1.718 -1.633) 2.414 1.867 ( 1.232 -3.487 0.024) 3.699 1.905 ( 1.586 0.899 -4.190) 4.570 1.921 ( -1.645 0.450 -1.136) 2.049 1.946 ( 3.601 2.055 2.837) 5.023 1.983 ( -2.456 1.932 0.987) 3.277 2.023 ( 0.561 0.486 -2.146) 2.271 2.144 ( 3.228 0.630 -0.020) 3.288 2.240 ( 0.172 -7.391 1.537) 7.551 2.405 ( -3.882 1.409 -1.270) 4.321 2.438 ( 4.109 1.699 -0.017) 4.446 2.493 ( -4.979 -2.635 2.072) 6.002 2.570 ( 2.606 0.797 1.219) 2.986 2.667 ( -1.093 1.126 0.850) 1.785 2.768 ( 1.934 -1.246 -2.298) 3.252 2.918 ( 4.217 0.191 3.068) 5.218 3.020 ( -1.967 -0.359 -0.302) 2.022 3.051 ( 0.097 -1.665 0.372) 1.709 3.067 ( 2.252 0.948 1.888) 3.087 3.095 ( -1.440 0.509 2.160) 2.646 3.159 ( -1.109 -1.358 -1.461) 2.282 3.235 ( 2.924 -0.488 -1.981) 3.566 3.308 ( 0.465 3.895 -3.785) 5.451 3.388 ( -0.022 -0.274 0.234) 0.361 3.456 ( -2.200 -2.672 -2.520) 4.281 3.502 ( -1.195 1.449 1.347) 2.311 3.639 ( 1.220 0.735 -5.276) 5.465 3.745 ( 4.681 1.665 2.841) 5.723 3.824 ( 5.425 3.162 0.423) 6.293 3.860 ( 3.165 2.785 -3.783) 5.665 3.945 ( 1.729 2.299 0.581) 2.935 4.073 ( 3.965 3.107 -1.085) 5.152 4.080 ( 1.563 2.568 1.246) 3.254 4.197 ( 0.566 0.935 0.107) 1.098 4.221 ( -0.724 0.446 2.539) 2.678 4.234 ( 1.448 0.870 -0.522) 1.768 4.341 ( 0.009 -1.956 1.174) 2.281 4.458 ( 1.742 -2.958 2.081) 4.014 4.511 ( -4.137 -2.340 -0.938) 4.845 4.625 ( 0.077 -1.368 1.058) 1.731 4.732 ( 0.008 1.189 -0.189) 1.204 4.759 ( -2.797 6.451 -2.212) 7.371 4.955 ( -1.130 -2.853 -6.014) 6.751 5.347 ( 0.371 -1.478 3.336) 3.668 5.486 ( -2.170 -4.244 2.238) 5.265 5.538 ( -1.477 -4.086 4.077) 5.958 5.715 ( -3.029 -1.955 -0.410) 3.628 5.819 ( -4.773 -0.098 0.560) 4.806 6.010 ( 1.827 2.892 -2.495) 4.234 6.342 ( -0.583 -0.122 0.357) 0.695 6.376 ( 0.451 0.134 -0.260) 0.538 ======================= Grid point 56 (22/32) ======================= q-point: (-0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -12.072 -1.901 7.463) 14.319 0.782 ( -12.358 -1.335 5.277) 13.504 0.921 ( -0.906 -0.435 4.569) 4.678 1.120 ( -2.560 -5.055 -1.794) 5.943 1.268 ( -13.939 -3.046 11.860) 18.553 1.336 ( 1.453 -1.515 1.281) 2.459 1.440 ( 0.103 4.411 1.279) 4.594 1.493 ( 2.463 0.140 -6.158) 6.633 1.533 ( 3.213 0.333 -1.912) 3.754 1.594 ( 4.085 -0.182 -1.460) 4.342 1.634 ( 4.524 0.402 -1.167) 4.690 1.663 ( -0.888 0.522 -1.229) 1.604 1.712 ( 1.567 3.017 -0.174) 3.404 1.747 ( -1.465 -2.379 -1.779) 3.312 1.773 ( 3.046 0.526 1.606) 3.483 1.813 ( 0.352 -1.164 -0.597) 1.355 1.845 ( 0.707 -1.485 -1.516) 2.237 1.891 ( 1.207 0.616 -2.682) 3.005 1.924 ( 0.578 1.511 0.901) 1.852 1.953 ( -3.017 2.069 0.292) 3.670 2.017 ( 1.288 1.173 -2.595) 3.125 2.045 ( 4.225 0.746 0.294) 4.301 2.193 ( 2.900 1.104 -0.355) 3.123 2.199 ( 0.984 -5.145 -1.639) 5.489 2.359 ( -4.745 1.700 2.198) 5.498 2.433 ( -5.157 -1.392 2.494) 5.895 2.497 ( 4.047 0.897 -1.621) 4.451 2.601 ( 3.148 -2.662 -1.020) 4.247 2.657 ( -2.888 0.656 1.329) 3.246 2.763 ( 0.782 2.546 -3.080) 4.072 2.995 ( 0.892 -0.663 1.753) 2.076 3.003 ( 1.249 0.021 1.226) 1.750 3.052 ( 0.795 -1.692 1.360) 2.311 3.073 ( -1.550 -1.188 -3.992) 4.444 3.119 ( -1.650 1.198 1.565) 2.570 3.149 ( 1.638 0.606 5.064) 5.357 3.233 ( 1.993 -0.154 -4.245) 4.692 3.277 ( 0.020 1.928 -6.521) 6.800 3.391 ( -1.060 1.142 -1.349) 2.061 3.410 ( 1.272 -0.366 0.723) 1.508 3.512 ( -1.113 0.256 2.476) 2.726 3.596 ( -0.910 -0.367 -4.038) 4.156 3.822 ( 2.730 1.076 -1.712) 3.397 3.906 ( 3.955 3.238 -2.291) 5.602 3.929 ( 3.477 1.461 2.093) 4.313 4.003 ( 2.402 0.176 2.641) 3.574 4.105 ( 0.181 0.821 -0.967) 1.281 4.126 ( 1.933 2.849 -1.093) 3.612 4.214 ( 0.408 2.037 -0.519) 2.141 4.227 ( -2.009 0.186 0.316) 2.042 4.258 ( 2.942 0.626 -0.976) 3.162 4.341 ( -0.629 1.247 -0.719) 1.570 4.412 ( -1.383 -2.698 -1.596) 3.426 4.497 ( 1.268 -1.438 1.805) 2.633 4.652 ( -0.552 0.595 0.831) 1.162 4.746 ( -2.077 1.490 0.943) 2.724 4.789 ( 5.775 -0.449 4.234) 7.175 4.856 ( -1.506 -1.795 -2.310) 3.291 5.353 ( -3.760 -0.531 -0.175) 3.801 5.438 ( 1.889 -1.144 0.199) 2.217 5.525 ( -6.015 1.543 0.285) 6.217 5.671 ( 0.663 -5.944 3.437) 6.898 5.779 ( -5.647 0.264 4.573) 7.271 6.010 ( 2.507 0.091 -4.591) 5.232 6.339 ( -0.774 0.006 0.887) 1.177 6.376 ( 0.360 -0.080 -0.663) 0.759 ======================= Grid point 60 (23/32) ======================= q-point: ( 0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -0.000 -4.824 1.286) 4.992 1.080 ( -0.000 -3.190 1.598) 3.568 1.146 ( -0.000 -2.544 2.431) 3.519 1.257 ( 0.000 0.816 -6.649) 6.698 1.259 ( -0.000 -2.184 2.295) 3.168 1.321 ( -0.000 -2.185 0.391) 2.220 1.343 ( 0.000 1.637 0.206) 1.650 1.396 ( 0.000 -0.208 -0.333) 0.393 1.508 ( -0.000 0.983 8.361) 8.418 1.548 ( 0.000 2.956 -3.887) 4.883 1.581 ( 0.000 4.517 -2.740) 5.283 1.655 ( 0.000 3.397 -2.754) 4.373 1.701 ( -0.000 1.631 1.361) 2.125 1.711 ( 0.000 1.151 -2.173) 2.459 1.769 ( 0.000 1.501 -4.086) 4.353 1.836 ( -0.000 -4.050 -0.249) 4.058 1.875 ( -0.000 0.590 1.522) 1.633 1.879 ( -0.000 2.697 0.882) 2.838 1.899 ( 0.000 1.115 -1.637) 1.981 1.977 ( 0.000 1.829 -2.866) 3.400 2.008 ( -0.000 0.506 0.283) 0.579 2.023 ( 0.000 -0.299 -1.263) 1.298 2.142 ( -0.000 -4.825 6.143) 7.811 2.238 ( -0.000 -7.938 -0.623) 7.962 2.355 ( 0.000 1.724 -0.255) 1.742 2.438 ( 0.000 -0.253 -1.028) 1.059 2.513 ( -0.000 2.963 2.177) 3.677 2.630 ( 0.000 1.594 -1.040) 1.903 2.664 ( -0.000 -1.418 1.884) 2.358 2.727 ( -0.000 -4.673 -0.994) 4.778 2.829 ( -0.000 -0.662 6.612) 6.645 3.031 ( -0.000 0.273 1.911) 1.931 3.051 ( 0.000 -0.268 -0.680) 0.731 3.074 ( 0.000 -0.527 -1.225) 1.334 3.119 ( -0.000 -0.293 2.379) 2.397 3.145 ( 0.000 -0.090 -1.319) 1.322 3.197 ( 0.000 -1.511 -0.614) 1.631 3.298 ( 0.000 4.563 -3.835) 5.961 3.402 ( -0.000 -0.758 0.021) 0.758 3.492 ( 0.000 -3.065 -1.189) 3.288 3.519 ( -0.000 3.362 0.797) 3.455 3.611 ( 0.000 -0.179 -4.631) 4.634 3.686 ( 0.000 0.440 -1.180) 1.259 3.717 ( -0.000 2.331 2.720) 3.582 3.827 ( 0.000 5.529 -3.212) 6.395 3.926 ( 0.000 8.003 -5.487) 9.704 4.001 ( -0.000 -0.165 4.335) 4.338 4.060 ( -0.000 3.417 2.692) 4.350 4.187 ( 0.000 1.182 -0.119) 1.188 4.215 ( 0.000 2.151 -2.159) 3.047 4.235 ( -0.000 -0.758 5.058) 5.115 4.337 ( -0.000 -6.540 0.503) 6.559 4.415 ( -0.000 -1.381 2.893) 3.206 4.545 ( -0.000 -3.395 -0.208) 3.402 4.713 ( 0.000 2.072 -3.646) 4.194 4.744 ( 0.000 2.023 0.183) 2.031 4.773 ( 0.000 4.755 -1.931) 5.132 4.938 ( 0.000 1.338 -8.175) 8.284 5.379 ( -0.000 -7.358 6.508) 9.824 5.477 ( -0.000 -6.219 7.646) 9.856 5.547 ( 0.000 -5.491 -1.445) 5.678 5.778 ( -0.000 -0.136 1.001) 1.010 5.889 ( 0.000 1.655 -1.861) 2.490 5.990 ( 0.000 3.581 -2.531) 4.385 6.350 ( -0.000 -0.022 0.294) 0.295 6.368 ( 0.000 0.137 -0.259) 0.293 ======================= Grid point 61 (24/32) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -0.602 -3.937 1.572) 4.281 1.034 ( -6.499 -2.182 1.907) 7.116 1.077 ( -1.427 -5.677 -7.740) 9.705 1.084 ( -5.743 -2.347 -2.422) 6.660 1.307 ( 0.924 -0.628 2.854) 3.065 1.346 ( 3.166 -2.126 0.866) 3.911 1.415 ( -0.842 3.214 7.232) 7.959 1.444 ( 5.793 -0.479 0.263) 5.818 1.523 ( 0.760 2.369 -4.011) 4.720 1.555 ( -3.069 4.231 -0.252) 5.233 1.625 ( 0.857 2.714 3.143) 4.241 1.649 ( 1.660 1.801 -5.107) 5.664 1.678 ( -0.427 0.667 -1.580) 1.767 1.728 ( -1.472 1.651 -0.711) 2.324 1.775 ( 2.844 1.090 0.762) 3.140 1.807 ( 1.049 -4.268 -0.413) 4.415 1.856 ( -3.794 1.015 -0.626) 3.977 1.873 ( -2.034 0.399 -2.508) 3.253 1.937 ( 2.429 0.810 1.317) 2.880 1.957 ( -1.911 0.169 0.546) 1.995 1.992 ( 1.581 -0.713 -1.847) 2.534 2.023 ( 0.542 1.454 -0.738) 1.718 2.146 ( -2.287 -2.049 4.178) 5.185 2.173 ( 0.295 -4.053 -1.309) 4.270 2.397 ( 3.433 0.694 0.134) 3.505 2.436 ( -0.350 1.590 -0.117) 1.632 2.539 ( 0.263 -1.837 0.416) 1.901 2.579 ( -5.020 -0.738 0.224) 5.079 2.693 ( 1.734 0.292 0.529) 1.837 2.702 ( 1.784 -1.180 -0.679) 2.244 2.928 ( 1.990 -0.218 7.223) 7.495 3.036 ( -1.804 -0.052 -1.630) 2.432 3.043 ( -0.139 -1.360 0.401) 1.425 3.083 ( 0.904 0.907 3.531) 3.756 3.125 ( 0.285 -0.183 -1.019) 1.074 3.151 ( -0.377 0.277 2.842) 2.880 3.178 ( 1.338 -0.873 -2.356) 2.847 3.273 ( 0.158 3.232 -6.925) 7.644 3.387 ( -0.002 -1.859 0.370) 1.896 3.441 ( -1.764 -1.345 -2.132) 3.077 3.546 ( -0.780 1.349 1.555) 2.201 3.580 ( 1.309 0.300 -3.341) 3.601 3.734 ( 3.813 2.492 2.173) 5.047 3.782 ( 1.574 2.698 2.009) 3.714 3.865 ( 1.850 6.750 0.212) 7.002 3.938 ( 0.929 6.604 -3.728) 7.640 4.065 ( 1.621 0.144 3.964) 4.285 4.111 ( -0.077 1.750 1.823) 2.528 4.200 ( 0.568 2.871 -1.310) 3.207 4.206 ( 0.941 1.635 -2.308) 2.980 4.280 ( -1.221 -1.029 4.898) 5.152 4.293 ( 1.316 -5.865 -0.071) 6.012 4.434 ( 1.342 -3.734 2.489) 4.684 4.527 ( -0.517 -1.674 -0.135) 1.757 4.650 ( -2.754 1.418 -1.239) 3.337 4.762 ( -2.092 2.322 0.797) 3.225 4.802 ( 0.535 5.260 -2.014) 5.658 4.866 ( 0.383 0.272 -7.369) 7.384 5.375 ( -0.929 -5.576 5.125) 7.630 5.479 ( -1.924 -2.557 -2.690) 4.181 5.538 ( 4.005 -7.197 7.267) 10.984 5.744 ( -4.780 -0.503 -1.737) 5.111 5.888 ( -1.367 1.890 1.558) 2.805 5.963 ( 0.509 0.451 -5.541) 5.582 6.355 ( -0.318 0.220 0.767) 0.859 6.365 ( 0.356 -0.147 -0.708) 0.806 ======================= Grid point 62 (25/32) ======================= q-point: (-0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 0.003 -4.316 -1.600) 4.603 0.919 ( -3.739 -2.155 1.600) 4.603 0.987 ( 4.813 -8.033 -6.253) 11.260 0.987 ( -9.363 0.152 6.253) 11.260 1.353 ( 1.603 0.301 -4.443) 4.733 1.353 ( -0.541 1.538 4.443) 4.733 1.492 ( -0.976 0.845 -3.903) 4.111 1.492 ( 1.220 -0.423 3.903) 4.111 1.538 ( -2.115 4.142 -1.675) 4.943 1.538 ( 4.645 0.239 1.675) 4.943 1.639 ( 5.889 -2.479 -6.344) 9.004 1.639 ( -5.092 3.861 6.344) 9.004 1.701 ( 1.745 -1.646 -0.633) 2.481 1.701 ( -2.298 0.688 0.633) 2.481 1.773 ( -2.954 -3.837 -1.218) 4.993 1.773 ( -1.846 -4.477 1.218) 4.993 1.837 ( -0.748 2.131 -1.792) 2.883 1.837 ( 2.220 0.418 1.792) 2.883 1.956 ( 1.563 0.218 -1.867) 2.445 1.956 ( -0.593 1.463 1.867) 2.445 2.029 ( 0.214 1.415 -0.285) 1.459 2.029 ( 1.118 0.892 0.285) 1.459 2.158 ( 0.063 1.122 -0.462) 1.215 2.158 ( 0.941 0.615 0.462) 1.215 2.438 ( 2.830 -0.797 -0.887) 3.071 2.438 ( -2.105 2.053 0.887) 3.071 2.515 ( 1.607 -4.177 -2.775) 5.266 2.515 ( -4.421 -0.697 2.775) 5.266 2.722 ( 3.065 0.246 -1.966) 3.650 2.722 ( -1.319 2.777 1.966) 3.650 2.998 ( -0.895 0.472 -2.039) 2.276 2.998 ( 0.856 -0.539 2.039) 2.276 3.050 ( -2.395 -0.418 -3.402) 4.181 3.050 ( 0.835 -2.283 3.402) 4.181 3.165 ( 1.131 -0.209 -3.199) 3.399 3.165 ( -0.747 0.875 3.199) 3.399 3.213 ( 0.266 1.434 -6.882) 7.035 3.213 ( 1.109 0.947 6.882) 7.035 3.401 ( -0.890 1.388 -1.592) 2.292 3.401 ( 1.647 -0.077 1.592) 2.292 3.559 ( 0.376 -1.033 -2.917) 3.117 3.559 ( -1.083 -0.191 2.917) 3.117 3.822 ( 3.053 1.707 -1.344) 3.747 3.822 ( -0.049 3.498 1.344) 3.747 3.970 ( 3.083 3.022 -2.098) 4.800 3.970 ( 1.076 4.181 2.098) 4.800 4.116 ( 0.206 1.929 -1.438) 2.415 4.116 ( 1.568 1.143 1.438) 2.415 4.225 ( 0.167 2.577 -0.484) 2.627 4.225 ( 2.148 1.433 0.484) 2.627 4.281 ( 2.466 -2.511 -1.585) 3.860 4.281 ( -3.408 0.881 1.585) 3.860 4.458 ( -4.898 0.291 -2.572) 5.540 4.458 ( 2.701 -4.096 2.572) 5.540 4.709 ( -3.507 2.844 -5.757) 7.316 4.709 ( 4.216 -1.615 5.757) 7.316 4.817 ( 1.485 -1.141 -2.100) 2.814 4.817 ( -1.731 0.716 2.100) 2.814 5.400 ( -2.287 0.430 -3.753) 4.416 5.400 ( 1.516 -1.766 3.753) 4.416 5.616 ( -6.060 -0.082 -6.037) 8.554 5.616 ( 2.959 -5.289 6.037) 8.554 5.909 ( 2.591 -2.660 -5.785) 6.874 5.909 ( -3.599 0.914 5.785) 6.874 6.360 ( 0.513 -0.383 -0.941) 1.139 6.360 ( -0.588 0.253 0.941) 1.139 ======================= Grid point 68 (26/32) ======================= q-point: (-0.33 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 0.000 -8.036 -3.566) 8.792 0.885 ( 0.000 -10.641 -8.358) 13.531 1.017 ( 0.000 -2.200 -9.200) 9.459 1.151 ( -0.000 -1.633 3.395) 3.767 1.345 ( -0.000 0.209 2.149) 2.159 1.348 ( -0.000 0.651 3.707) 3.764 1.413 ( -0.000 0.277 2.216) 2.233 1.501 ( 0.000 4.198 -1.582) 4.486 1.509 ( 0.000 -9.716 -8.867) 13.154 1.538 ( -0.000 4.414 6.961) 8.242 1.622 ( 0.000 4.820 -0.943) 4.911 1.634 ( -0.000 -1.527 2.484) 2.916 1.682 ( 0.000 5.112 -4.270) 6.661 1.757 ( -0.000 -3.267 2.977) 4.420 1.770 ( 0.000 5.219 -1.308) 5.381 1.789 ( -0.000 1.298 0.420) 1.364 1.876 ( 0.000 2.269 -1.656) 2.809 1.904 ( 0.000 -3.402 -1.887) 3.891 1.909 ( -0.000 -2.388 1.733) 2.950 1.937 ( 0.000 1.016 -1.149) 1.533 1.971 ( -0.000 0.006 1.720) 1.720 2.031 ( 0.000 3.053 -0.212) 3.060 2.166 ( -0.000 2.548 0.624) 2.623 2.218 ( -0.000 -3.553 6.293) 7.227 2.362 ( 0.000 -0.112 -1.941) 1.944 2.458 ( -0.000 2.834 1.130) 3.051 2.496 ( 0.000 -5.463 -2.126) 5.862 2.628 ( 0.000 1.910 -1.400) 2.368 2.663 ( 0.000 -0.826 -0.297) 0.878 2.699 ( -0.000 -0.646 3.491) 3.550 2.993 ( -0.000 0.807 4.167) 4.245 3.025 ( 0.000 1.059 -3.050) 3.229 3.042 ( -0.000 -3.221 3.132) 4.493 3.099 ( 0.000 0.015 -1.474) 1.474 3.117 ( 0.000 -0.046 -1.435) 1.436 3.168 ( -0.000 1.121 5.159) 5.280 3.200 ( -0.000 0.695 4.445) 4.499 3.210 ( 0.000 1.792 -7.687) 7.893 3.376 ( -0.000 -1.514 0.827) 1.725 3.429 ( 0.000 -0.791 -1.126) 1.376 3.535 ( 0.000 0.549 -3.093) 3.142 3.573 ( -0.000 -0.320 1.598) 1.629 3.763 ( -0.000 3.139 3.879) 4.990 3.839 ( -0.000 4.239 2.193) 4.773 3.901 ( 0.000 6.906 0.320) 6.913 3.964 ( 0.000 8.379 -1.360) 8.489 4.092 ( -0.000 -0.961 2.527) 2.703 4.121 ( 0.000 -0.723 -1.522) 1.685 4.183 ( 0.000 1.504 -0.984) 1.798 4.212 ( 0.000 2.359 0.312) 2.380 4.251 ( -0.000 -2.762 1.149) 2.991 4.331 ( -0.000 -1.111 2.613) 2.839 4.428 ( -0.000 -3.689 3.447) 5.049 4.502 ( -0.000 -2.348 -0.166) 2.354 4.670 ( 0.000 3.289 -3.486) 4.793 4.761 ( 0.000 -1.422 -3.125) 3.434 4.823 ( -0.000 -1.027 4.810) 4.918 4.834 ( 0.000 9.408 -7.582) 12.083 5.375 ( -0.000 -7.659 3.199) 8.300 5.461 ( 0.000 0.395 -1.491) 1.542 5.507 ( -0.000 -6.462 3.607) 7.401 5.768 ( -0.000 -2.371 -0.193) 2.379 5.848 ( 0.000 -1.703 -8.249) 8.423 5.958 ( -0.000 2.558 2.326) 3.457 6.351 ( 0.000 -0.473 -0.934) 1.047 6.368 ( -0.000 0.330 0.808) 0.873 ======================= Grid point 91 (27/32) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -0.000 0.000 12.283) 12.283 1.035 ( -0.000 0.000 12.283) 12.283 1.216 ( -0.000 0.000 -0.080) 0.080 1.216 ( 0.000 -0.000 -0.080) 0.080 1.311 ( 0.000 -0.000 -2.179) 2.179 1.346 ( 0.000 -0.000 -2.646) 2.646 1.346 ( 0.000 -0.000 -2.646) 2.646 1.388 ( -0.000 0.000 0.364) 0.364 1.500 ( 0.000 -0.000 -2.520) 2.520 1.500 ( 0.000 -0.000 -2.520) 2.520 1.537 ( 0.000 -0.000 -4.145) 4.145 1.627 ( -0.000 0.000 3.924) 3.924 1.671 ( 0.000 -0.000 -1.851) 1.851 1.671 ( 0.000 -0.000 -1.851) 1.851 1.833 ( 0.000 -0.000 -0.169) 0.169 1.843 ( 0.000 -0.000 -6.160) 6.160 1.843 ( 0.000 -0.000 -6.160) 6.160 1.898 ( -0.000 0.000 1.298) 1.298 1.898 ( -0.000 0.000 1.298) 1.298 1.923 ( -0.000 0.000 0.153) 0.153 2.020 ( -0.000 0.000 0.114) 0.114 2.020 ( 0.000 -0.000 0.114) 0.114 2.295 ( -0.000 0.000 4.615) 4.615 2.295 ( -0.000 0.000 4.615) 4.615 2.318 ( -0.000 0.000 5.359) 5.359 2.331 ( 0.000 -0.000 -0.961) 0.961 2.575 ( 0.000 -0.000 -2.445) 2.445 2.575 ( 0.000 -0.000 -2.445) 2.445 2.660 ( 0.000 -0.000 -1.487) 1.487 2.800 ( -0.000 0.000 2.689) 2.689 2.810 ( -0.000 0.000 3.958) 3.958 3.052 ( 0.000 -0.000 -2.292) 2.292 3.052 ( 0.000 -0.000 -2.292) 2.292 3.110 ( -0.000 0.000 1.841) 1.841 3.119 ( -0.000 0.000 1.055) 1.055 3.177 ( 0.000 -0.000 -0.802) 0.802 3.177 ( 0.000 -0.000 -0.802) 0.802 3.241 ( 0.000 -0.000 -0.737) 0.737 3.400 ( -0.000 0.000 1.071) 1.071 3.400 ( -0.000 0.000 1.071) 1.071 3.604 ( -0.000 0.000 0.665) 0.665 3.604 ( 0.000 -0.000 0.665) 0.665 3.724 ( 0.000 -0.000 -5.860) 5.860 3.724 ( 0.000 -0.000 -5.860) 5.860 3.783 ( 0.000 -0.000 -3.901) 3.901 3.783 ( 0.000 -0.000 -3.901) 3.901 3.980 ( 0.000 -0.000 -0.479) 0.479 3.980 ( 0.000 -0.000 -0.479) 0.479 4.179 ( 0.000 -0.000 -0.504) 0.504 4.179 ( 0.000 -0.000 -0.504) 0.504 4.204 ( -0.000 0.000 2.505) 2.505 4.389 ( -0.000 0.000 3.956) 3.956 4.389 ( -0.000 0.000 3.956) 3.956 4.668 ( 0.000 -0.000 -3.631) 3.631 4.709 ( -0.000 0.000 0.251) 0.251 4.723 ( 0.000 -0.000 -3.101) 3.101 4.723 ( 0.000 -0.000 -3.101) 3.101 4.979 ( 0.000 -0.000 -6.361) 6.361 5.482 ( -0.000 0.000 7.081) 7.081 5.482 ( -0.000 0.000 7.081) 7.081 5.743 ( -0.000 0.000 1.622) 1.622 5.782 ( -0.000 0.000 1.457) 1.457 5.782 ( 0.000 -0.000 1.457) 1.457 5.926 ( 0.000 -0.000 -4.224) 4.224 6.355 ( 0.000 -0.000 -0.402) 0.402 6.360 ( -0.000 0.000 0.416) 0.416 ======================= Grid point 92 (28/32) ======================= q-point: ( 0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -5.092 -2.940 1.492) 6.066 1.107 ( -6.920 -3.995 1.582) 8.146 1.184 ( 0.774 0.447 10.002) 10.041 1.187 ( -6.434 -3.714 -2.091) 7.718 1.316 ( 1.696 0.979 4.085) 4.530 1.323 ( -0.186 -0.107 -5.896) 5.900 1.350 ( 3.288 1.898 2.674) 4.643 1.428 ( 3.589 2.072 0.299) 4.154 1.484 ( -1.008 -0.582 -2.882) 3.108 1.508 ( 3.264 1.884 1.148) 3.940 1.510 ( 1.904 1.099 -3.803) 4.393 1.596 ( -0.414 -0.239 -4.363) 4.389 1.658 ( 0.392 0.226 -1.444) 1.514 1.716 ( 4.182 2.414 -0.591) 4.865 1.769 ( -0.838 -0.484 -4.853) 4.949 1.802 ( 0.811 0.468 -3.801) 3.915 1.855 ( 1.868 1.079 1.475) 2.613 1.898 ( -0.656 -0.379 2.183) 2.310 1.920 ( 0.151 0.087 -0.579) 0.604 1.941 ( 0.890 0.514 0.743) 1.268 1.994 ( -1.921 -1.109 -0.037) 2.219 2.021 ( -0.292 -0.169 -1.352) 1.393 2.211 ( -7.273 -4.199 4.214) 9.396 2.351 ( 2.279 1.316 0.600) 2.699 2.351 ( -0.918 -0.530 2.320) 2.551 2.453 ( 5.331 3.078 3.941) 7.309 2.475 ( -4.019 -2.320 -4.225) 6.275 2.576 ( -0.073 -0.042 -1.172) 1.175 2.670 ( -0.879 -0.508 2.990) 3.158 2.803 ( -1.024 -0.591 -0.396) 1.247 2.868 ( 0.984 0.568 5.621) 5.735 3.035 ( 0.214 0.123 0.915) 0.947 3.051 ( 0.577 0.333 -0.088) 0.672 3.075 ( -2.809 -1.622 -1.094) 3.423 3.121 ( -0.957 -0.553 2.099) 2.372 3.184 ( 1.322 0.763 -1.934) 2.463 3.193 ( 2.348 1.356 -3.023) 4.061 3.227 ( 0.533 0.308 -1.732) 1.838 3.404 ( -0.576 -0.332 1.910) 2.022 3.453 ( 2.224 1.284 1.679) 3.068 3.549 ( -2.635 -1.521 -2.136) 3.717 3.607 ( 0.432 0.250 -5.366) 5.389 3.674 ( 1.551 0.896 0.656) 1.907 3.715 ( 0.869 0.502 -3.139) 3.296 3.740 ( 4.602 2.657 -5.009) 7.302 3.806 ( 4.355 2.514 -4.074) 6.472 4.006 ( 1.136 0.656 3.585) 3.817 4.013 ( 1.306 0.754 3.428) 3.745 4.173 ( 0.504 0.291 -1.686) 1.784 4.179 ( 1.115 0.644 -1.481) 1.962 4.248 ( -0.557 -0.322 6.028) 6.062 4.408 ( -2.112 -1.220 3.616) 4.362 4.453 ( 1.288 0.744 4.474) 4.715 4.610 ( -1.146 -0.662 -4.690) 4.873 4.663 ( -1.496 -0.864 -4.653) 4.963 4.680 ( 0.088 0.051 -3.844) 3.846 4.720 ( 0.112 0.065 1.499) 1.505 4.935 ( 2.474 1.428 -7.266) 7.808 5.473 ( -6.128 -3.538 6.589) 9.669 5.582 ( -0.635 -0.366 8.193) 8.226 5.685 ( -5.293 -3.056 -1.005) 6.194 5.754 ( -0.268 -0.155 1.312) 1.348 5.874 ( -1.278 -0.738 -3.242) 3.562 5.884 ( 4.936 2.850 -1.110) 5.807 6.350 ( -0.194 -0.112 0.001) 0.224 6.365 ( 0.306 0.177 -0.075) 0.361 ======================= Grid point 93 (29/32) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -9.437 -5.449 4.684) 11.861 0.991 ( -5.215 -3.011 2.764) 6.626 1.022 ( -7.965 -4.598 0.383) 9.205 1.225 ( -1.131 -0.653 -5.266) 5.425 1.317 ( 0.286 0.165 7.541) 7.548 1.352 ( 0.076 0.044 0.474) 0.482 1.440 ( -0.818 -0.472 -1.422) 1.707 1.480 ( 2.288 1.321 -6.686) 7.189 1.504 ( 4.634 2.675 6.545) 8.454 1.515 ( 4.806 2.775 0.120) 5.551 1.558 ( 2.795 1.614 -5.820) 6.655 1.569 ( 0.956 0.552 0.764) 1.342 1.669 ( 0.840 0.485 0.302) 1.016 1.709 ( -0.672 -0.388 -1.009) 1.273 1.777 ( 1.678 0.969 -1.147) 2.251 1.800 ( 2.704 1.561 0.119) 3.124 1.850 ( -1.641 -0.947 -2.821) 3.399 1.920 ( 0.612 0.353 -0.519) 0.876 1.939 ( -2.452 -1.415 1.507) 3.207 1.949 ( 0.660 0.381 2.595) 2.704 1.966 ( 0.311 0.180 0.821) 0.896 1.994 ( -0.125 -0.072 -2.171) 2.176 2.153 ( -2.272 -1.311 1.971) 3.281 2.347 ( -3.927 -2.267 -5.549) 7.166 2.351 ( -0.708 -0.409 1.272) 1.512 2.411 ( 3.026 1.747 0.429) 3.520 2.544 ( -1.716 -0.991 1.292) 2.365 2.570 ( 2.274 1.313 1.903) 3.243 2.672 ( -1.403 -0.810 1.623) 2.293 2.758 ( -1.582 -0.913 -3.070) 3.573 2.958 ( 1.476 0.852 5.631) 5.884 3.020 ( -1.321 -0.762 -1.530) 2.160 3.071 ( 0.371 0.214 1.249) 1.321 3.084 ( 1.599 0.923 4.085) 4.483 3.127 ( -0.880 -0.508 3.095) 3.257 3.143 ( -1.301 -0.751 -4.820) 5.049 3.194 ( 2.205 1.273 -4.581) 5.241 3.224 ( 1.475 0.852 -3.409) 3.811 3.404 ( -1.372 -0.792 1.374) 2.097 3.465 ( -2.854 -1.647 -2.630) 4.216 3.500 ( 0.660 0.381 1.991) 2.132 3.582 ( 1.574 0.909 -2.927) 3.445 3.746 ( 3.741 2.160 -2.784) 5.139 3.748 ( 4.336 2.503 3.122) 5.900 3.789 ( 6.243 3.605 -1.934) 7.464 3.853 ( 6.100 3.522 -4.118) 8.159 4.077 ( 1.419 0.819 3.912) 4.241 4.083 ( 1.188 0.686 4.127) 4.349 4.165 ( 1.244 0.718 -2.467) 2.855 4.186 ( 2.064 1.191 -2.404) 3.385 4.287 ( -2.354 -1.359 4.591) 5.335 4.384 ( -2.588 -1.494 -0.164) 2.993 4.516 ( -0.149 -0.086 3.261) 3.266 4.526 ( -3.737 -2.157 -2.719) 5.100 4.619 ( 1.587 0.916 -2.366) 2.993 4.673 ( 3.185 1.839 0.555) 3.720 4.742 ( -0.262 -0.151 2.631) 2.648 4.890 ( 1.096 0.633 -7.345) 7.453 5.434 ( -4.501 -2.599 5.118) 7.294 5.561 ( -5.929 -3.423 -3.622) 7.745 5.607 ( -4.397 -2.539 3.322) 6.068 5.781 ( 0.252 0.145 4.752) 4.761 5.814 ( -2.346 -1.354 -1.459) 3.077 5.937 ( 3.392 1.959 -2.679) 4.746 6.349 ( -0.302 -0.174 0.540) 0.643 6.369 ( 0.401 0.231 -0.506) 0.686 ======================= Grid point 98 (30/32) ======================= q-point: ( 0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -0.000 -6.635 2.318) 7.028 1.155 ( -0.000 -2.913 2.518) 3.850 1.187 ( 0.000 -2.164 -6.579) 6.926 1.231 ( 0.000 -5.899 -3.273) 6.746 1.290 ( -0.000 2.674 4.943) 5.620 1.350 ( -0.000 0.594 6.995) 7.020 1.381 ( -0.000 0.159 4.788) 4.791 1.400 ( -0.000 -0.182 0.854) 0.873 1.465 ( 0.000 1.781 -6.213) 6.463 1.478 ( 0.000 2.794 -1.945) 3.405 1.520 ( 0.000 4.466 0.197) 4.471 1.545 ( 0.000 3.263 -5.939) 6.776 1.670 ( 0.000 1.114 -0.361) 1.171 1.695 ( -0.000 1.930 2.214) 2.937 1.710 ( 0.000 -0.236 -4.164) 4.170 1.782 ( 0.000 4.282 -3.778) 5.710 1.870 ( -0.000 0.837 2.130) 2.288 1.891 ( -0.000 -2.709 -0.581) 2.771 1.938 ( -0.000 -0.378 2.977) 3.001 1.952 ( -0.000 0.254 1.483) 1.505 1.994 ( 0.000 -0.167 -1.634) 1.642 2.008 ( 0.000 0.067 -2.133) 2.134 2.299 ( -0.000 -6.317 6.128) 8.801 2.332 ( -0.000 1.148 0.625) 1.307 2.332 ( 0.000 -5.028 -2.186) 5.482 2.430 ( 0.000 -2.653 -3.671) 4.529 2.487 ( -0.000 4.350 3.669) 5.691 2.571 ( 0.000 3.560 -2.947) 4.621 2.718 ( -0.000 -1.312 4.177) 4.378 2.780 ( 0.000 -3.490 -1.994) 4.020 2.932 ( -0.000 -1.514 8.306) 8.443 3.056 ( -0.000 0.420 3.268) 3.295 3.059 ( -0.000 0.165 1.971) 1.978 3.068 ( 0.000 -1.608 -3.057) 3.454 3.120 ( 0.000 -0.118 -2.886) 2.888 3.149 ( -0.000 0.089 2.208) 2.210 3.172 ( 0.000 2.987 -5.237) 6.029 3.201 ( 0.000 0.446 -2.618) 2.655 3.434 ( -0.000 -1.157 3.013) 3.228 3.482 ( -0.000 2.869 2.450) 3.772 3.514 ( 0.000 -2.781 -3.592) 4.543 3.557 ( 0.000 0.878 -4.318) 4.407 3.667 ( 0.000 0.274 -1.215) 1.246 3.690 ( -0.000 3.307 1.534) 3.646 3.705 ( 0.000 4.542 -2.580) 5.224 3.761 ( 0.000 5.424 -4.651) 7.144 4.051 ( -0.000 0.417 5.227) 5.243 4.064 ( -0.000 1.634 4.818) 5.087 4.151 ( 0.000 1.034 -2.804) 2.988 4.153 ( 0.000 1.456 -3.358) 3.660 4.326 ( -0.000 -1.430 7.936) 8.064 4.435 ( -0.000 -5.482 -0.168) 5.484 4.479 ( -0.000 -1.218 5.062) 5.206 4.564 ( 0.000 0.211 -1.826) 1.838 4.626 ( 0.000 1.343 -5.569) 5.729 4.647 ( 0.000 4.607 -5.456) 7.141 4.750 ( -0.000 0.784 3.444) 3.532 4.850 ( 0.000 0.210 -6.302) 6.306 5.557 ( -0.000 -6.266 6.188) 8.807 5.637 ( 0.000 -8.245 -2.791) 8.704 5.644 ( -0.000 -3.588 7.268) 8.105 5.794 ( -0.000 0.281 1.883) 1.903 5.824 ( 0.000 2.812 -3.908) 4.814 5.886 ( 0.000 5.073 -3.015) 5.901 6.353 ( -0.000 0.053 0.335) 0.339 6.362 ( 0.000 0.131 -0.400) 0.421 ======================= Grid point 99 (31/32) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -4.601 -3.699 -4.865) 7.650 1.053 ( -0.903 -5.834 4.865) 7.650 1.129 ( 1.245 -7.122 -5.438) 9.047 1.129 ( -6.791 -2.483 5.438) 9.047 1.366 ( -0.564 -1.114 -4.513) 4.683 1.366 ( -0.682 -1.045 4.513) 4.683 1.436 ( 2.813 1.824 -5.091) 6.096 1.436 ( 0.173 3.348 5.091) 6.096 1.462 ( -2.789 4.050 -2.206) 5.389 1.462 ( 4.901 -0.391 2.206) 5.389 1.568 ( 3.026 4.397 -1.367) 5.510 1.568 ( 2.295 4.820 1.367) 5.510 1.682 ( 0.434 0.783 -2.266) 2.436 1.682 ( 0.461 0.767 2.266) 2.436 1.776 ( -0.593 4.116 -2.703) 4.960 1.776 ( 3.861 1.545 2.703) 4.960 1.872 ( 1.348 -3.043 -0.519) 3.369 1.872 ( -3.310 -0.354 0.519) 3.369 1.961 ( -1.532 0.248 -1.250) 1.993 1.961 ( 0.981 -1.203 1.250) 1.993 1.984 ( -0.468 1.254 -1.149) 1.764 1.984 ( 1.320 0.221 1.149) 1.764 2.241 ( 0.531 -8.165 -4.536) 9.356 2.241 ( -7.337 -3.623 4.536) 9.356 2.394 ( -1.104 2.701 -1.608) 3.331 2.394 ( 2.891 0.394 1.608) 3.331 2.562 ( -0.577 2.122 -2.083) 3.029 2.562 ( 2.126 0.562 2.083) 3.029 2.722 ( -0.067 -3.165 -2.747) 4.191 2.722 ( -2.707 -1.640 2.747) 4.191 3.003 ( -1.306 -0.031 -4.851) 5.024 3.003 ( 0.626 -1.146 4.851) 5.024 3.088 ( -0.350 -0.530 -3.235) 3.297 3.088 ( -0.284 -0.568 3.235) 3.297 3.128 ( 0.138 2.201 -5.176) 5.627 3.128 ( 1.838 1.220 5.176) 5.627 3.180 ( 0.639 0.459 -3.272) 3.365 3.180 ( 0.078 0.783 3.272) 3.365 3.440 ( -1.478 -2.318 -2.917) 4.008 3.440 ( -1.268 -2.439 2.917) 4.008 3.538 ( 1.640 1.261 -2.591) 3.316 3.538 ( 0.272 2.051 2.591) 3.316 3.717 ( 0.876 4.257 -2.149) 4.848 3.717 ( 3.248 2.887 2.149) 4.848 3.782 ( 3.377 5.822 -3.874) 7.766 3.782 ( 3.354 5.836 3.874) 7.766 4.106 ( -0.304 0.502 -1.919) 2.007 4.106 ( 0.587 -0.012 1.919) 2.007 4.146 ( 1.802 2.305 -1.453) 3.267 4.146 ( 1.095 2.713 1.453) 3.267 4.359 ( -0.789 -4.172 -3.980) 5.820 4.359 ( -3.218 -2.769 3.980) 5.820 4.524 ( -3.163 -0.560 -3.414) 4.688 4.524 ( 1.097 -3.019 3.414) 4.688 4.637 ( 0.355 4.399 -3.234) 5.471 4.637 ( 3.632 2.507 3.234) 5.471 4.802 ( 1.769 -0.008 -5.323) 5.609 4.802 ( -0.891 1.528 5.323) 5.609 5.519 ( -2.301 -6.979 -4.463) 8.597 5.519 ( -4.894 -5.482 4.463) 8.597 5.711 ( -4.058 -1.203 -5.325) 6.802 5.711 ( 0.987 -4.116 5.325) 6.802 5.884 ( 1.666 2.386 -3.523) 4.569 5.884 ( 1.234 2.636 3.523) 4.569 6.358 ( 0.274 -0.015 -0.628) 0.686 6.358 ( -0.150 0.230 0.628) 0.686 ======================= Grid point 141 (32/32) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 0.000 -0.000 -3.023) 3.023 1.186 ( 0.000 -0.000 -3.023) 3.023 1.186 ( -0.000 0.000 3.023) 3.023 1.186 ( -0.000 0.000 3.023) 3.023 1.401 ( 0.000 -0.000 -6.242) 6.242 1.401 ( 0.000 -0.000 -5.171) 5.171 1.401 ( 0.000 -0.000 -4.066) 4.066 1.401 ( -0.000 0.000 4.066) 4.066 1.401 ( -0.000 0.000 5.171) 5.171 1.401 ( -0.000 0.000 6.242) 6.242 1.465 ( 0.000 -0.000 -3.460) 3.460 1.465 ( -0.000 0.000 3.460) 3.460 1.691 ( 0.000 -0.000 -3.062) 3.062 1.691 ( 0.000 -0.000 -3.062) 3.062 1.691 ( -0.000 0.000 3.062) 3.062 1.691 ( -0.000 0.000 3.062) 3.062 1.890 ( 0.000 -0.000 -2.203) 2.203 1.890 ( -0.000 0.000 2.203) 2.203 1.977 ( 0.000 -0.000 -2.886) 2.886 1.977 ( 0.000 -0.000 -2.886) 2.886 1.977 ( -0.000 0.000 2.886) 2.886 1.977 ( -0.000 0.000 2.886) 2.886 2.338 ( 0.000 -0.000 -1.704) 1.704 2.338 ( -0.000 0.000 1.704) 1.704 2.455 ( 0.000 -0.000 -4.900) 4.900 2.455 ( 0.000 -0.000 -4.900) 4.900 2.455 ( -0.000 0.000 4.900) 4.900 2.455 ( -0.000 0.000 4.900) 4.900 2.777 ( 0.000 -0.000 -3.656) 3.656 2.777 ( -0.000 0.000 3.656) 3.656 3.034 ( 0.000 -0.000 -7.187) 7.187 3.034 ( -0.000 0.000 7.187) 7.187 3.087 ( 0.000 -0.000 -3.624) 3.624 3.087 ( 0.000 -0.000 -3.624) 3.624 3.087 ( -0.000 0.000 3.624) 3.624 3.087 ( -0.000 0.000 3.624) 3.624 3.172 ( 0.000 -0.000 -2.422) 2.422 3.172 ( -0.000 0.000 2.422) 2.422 3.494 ( 0.000 -0.000 -4.653) 4.653 3.494 ( 0.000 -0.000 -4.653) 4.653 3.494 ( -0.000 0.000 4.653) 4.653 3.494 ( -0.000 0.000 4.653) 4.653 3.668 ( 0.000 -0.000 -1.880) 1.880 3.668 ( 0.000 -0.000 -1.880) 1.880 3.668 ( -0.000 0.000 1.880) 1.880 3.668 ( -0.000 0.000 1.880) 1.880 4.101 ( 0.000 -0.000 -4.512) 4.512 4.101 ( 0.000 -0.000 -4.512) 4.512 4.101 ( -0.000 0.000 4.512) 4.512 4.101 ( -0.000 0.000 4.512) 4.512 4.439 ( 0.000 -0.000 -9.494) 9.494 4.439 ( -0.000 0.000 9.494) 9.494 4.554 ( 0.000 -0.000 -6.036) 6.036 4.554 ( 0.000 -0.000 -6.036) 6.036 4.554 ( -0.000 0.000 6.036) 6.036 4.554 ( -0.000 0.000 6.036) 6.036 4.789 ( 0.000 -0.000 -4.778) 4.778 4.789 ( -0.000 0.000 4.778) 4.778 5.709 ( 0.000 -0.000 -5.606) 5.606 5.709 ( 0.000 -0.000 -5.606) 5.606 5.709 ( -0.000 0.000 5.606) 5.606 5.709 ( -0.000 0.000 5.606) 5.606 5.809 ( 0.000 -0.000 -2.776) 2.776 5.809 ( -0.000 0.000 2.776) 2.776 6.356 ( 0.000 -0.000 -0.383) 0.383 6.356 ( -0.000 0.000 0.383) 0.383 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/14256 10.0 64.831 64.831 66.309 0.000 -0.000 0.000 3/14256 20.0 10.024 10.024 12.032 0.000 -0.000 0.000 3/14256 30.0 4.173 4.173 5.379 0.000 -0.000 0.000 3/14256 40.0 2.448 2.448 3.241 0.000 -0.000 0.000 3/14256 50.0 1.700 1.700 2.280 0.000 -0.000 0.000 3/14256 60.0 1.300 1.300 1.755 0.000 -0.000 0.000 3/14256 70.0 1.054 1.054 1.429 0.000 -0.000 0.000 3/14256 80.0 0.888 0.888 1.208 0.000 -0.000 0.000 3/14256 90.0 0.769 0.769 1.048 0.000 -0.000 0.000 3/14256 100.0 0.679 0.679 0.927 0.000 -0.000 0.000 3/14256 110.0 0.609 0.609 0.832 0.000 -0.000 0.000 3/14256 120.0 0.552 0.552 0.755 0.000 -0.000 0.000 3/14256 130.0 0.505 0.505 0.692 0.000 -0.000 0.000 3/14256 140.0 0.466 0.466 0.639 0.000 -0.000 0.000 3/14256 150.0 0.433 0.433 0.593 0.000 -0.000 0.000 3/14256 160.0 0.404 0.404 0.554 0.000 -0.000 0.000 3/14256 170.0 0.379 0.379 0.520 0.000 -0.000 0.000 3/14256 180.0 0.357 0.357 0.490 0.000 -0.000 0.000 3/14256 190.0 0.337 0.337 0.463 0.000 -0.000 0.000 3/14256 200.0 0.320 0.320 0.439 0.000 -0.000 0.000 3/14256 210.0 0.304 0.304 0.417 0.000 -0.000 0.000 3/14256 220.0 0.290 0.290 0.398 0.000 -0.000 0.000 3/14256 230.0 0.277 0.277 0.380 0.000 -0.000 0.000 3/14256 240.0 0.265 0.265 0.364 0.000 -0.000 0.000 3/14256 250.0 0.254 0.254 0.349 0.000 -0.000 0.000 3/14256 260.0 0.244 0.244 0.335 0.000 -0.000 0.000 3/14256 270.0 0.235 0.235 0.323 0.000 -0.000 0.000 3/14256 280.0 0.226 0.226 0.311 0.000 -0.000 0.000 3/14256 290.0 0.218 0.218 0.300 0.000 -0.000 0.000 3/14256 300.0 0.211 0.211 0.290 0.000 -0.000 0.000 3/14256 310.0 0.204 0.204 0.281 0.000 -0.000 0.000 3/14256 320.0 0.198 0.198 0.272 0.000 -0.000 0.000 3/14256 330.0 0.191 0.191 0.263 0.000 -0.000 0.000 3/14256 340.0 0.186 0.186 0.256 0.000 -0.000 0.000 3/14256 350.0 0.180 0.180 0.248 0.000 -0.000 0.000 3/14256 360.0 0.175 0.175 0.241 0.000 -0.000 0.000 3/14256 370.0 0.171 0.171 0.235 0.000 -0.000 0.000 3/14256 380.0 0.166 0.166 0.228 0.000 -0.000 0.000 3/14256 390.0 0.162 0.162 0.222 0.000 -0.000 0.000 3/14256 400.0 0.158 0.158 0.217 0.000 -0.000 0.000 3/14256 410.0 0.154 0.154 0.212 0.000 -0.000 0.000 3/14256 420.0 0.150 0.150 0.206 0.000 -0.000 0.000 3/14256 430.0 0.147 0.147 0.202 0.000 -0.000 0.000 3/14256 440.0 0.143 0.143 0.197 0.000 -0.000 0.000 3/14256 450.0 0.140 0.140 0.193 0.000 -0.000 0.000 3/14256 460.0 0.137 0.137 0.188 0.000 -0.000 0.000 3/14256 470.0 0.134 0.134 0.184 0.000 -0.000 0.000 3/14256 480.0 0.131 0.131 0.181 0.000 -0.000 0.000 3/14256 490.0 0.129 0.129 0.177 0.000 -0.000 0.000 3/14256 500.0 0.126 0.126 0.173 0.000 -0.000 0.000 3/14256 510.0 0.123 0.123 0.170 0.000 -0.000 0.000 3/14256 520.0 0.121 0.121 0.167 0.000 -0.000 0.000 3/14256 530.0 0.119 0.119 0.163 0.000 -0.000 0.000 3/14256 540.0 0.117 0.117 0.160 0.000 -0.000 0.000 3/14256 550.0 0.114 0.114 0.157 0.000 -0.000 0.000 3/14256 560.0 0.112 0.112 0.155 0.000 -0.000 0.000 3/14256 570.0 0.110 0.110 0.152 0.000 -0.000 0.000 3/14256 580.0 0.108 0.108 0.149 0.000 -0.000 0.000 3/14256 590.0 0.107 0.107 0.147 0.000 -0.000 0.000 3/14256 600.0 0.105 0.105 0.144 0.000 -0.000 0.000 3/14256 610.0 0.103 0.103 0.142 0.000 -0.000 0.000 3/14256 620.0 0.101 0.101 0.140 0.000 -0.000 0.000 3/14256 630.0 0.100 0.100 0.137 0.000 -0.000 0.000 3/14256 640.0 0.098 0.098 0.135 0.000 -0.000 0.000 3/14256 650.0 0.097 0.097 0.133 0.000 -0.000 0.000 3/14256 660.0 0.095 0.095 0.131 0.000 -0.000 0.000 3/14256 670.0 0.094 0.094 0.129 0.000 -0.000 0.000 3/14256 680.0 0.092 0.092 0.127 0.000 -0.000 0.000 3/14256 690.0 0.091 0.091 0.125 0.000 -0.000 0.000 3/14256 700.0 0.090 0.090 0.124 0.000 -0.000 0.000 3/14256 710.0 0.089 0.089 0.122 0.000 -0.000 0.000 3/14256 720.0 0.087 0.087 0.120 0.000 -0.000 0.000 3/14256 730.0 0.086 0.086 0.119 0.000 -0.000 0.000 3/14256 740.0 0.085 0.085 0.117 0.000 -0.000 0.000 3/14256 750.0 0.084 0.084 0.115 0.000 -0.000 0.000 3/14256 760.0 0.083 0.083 0.114 0.000 -0.000 0.000 3/14256 770.0 0.082 0.082 0.112 0.000 -0.000 0.000 3/14256 780.0 0.081 0.081 0.111 0.000 -0.000 0.000 3/14256 790.0 0.080 0.080 0.110 0.000 -0.000 0.000 3/14256 800.0 0.079 0.079 0.108 0.000 -0.000 0.000 3/14256 810.0 0.078 0.078 0.107 0.000 -0.000 0.000 3/14256 820.0 0.077 0.077 0.106 0.000 -0.000 0.000 3/14256 830.0 0.076 0.076 0.104 0.000 -0.000 0.000 3/14256 840.0 0.075 0.075 0.103 0.000 -0.000 0.000 3/14256 850.0 0.074 0.074 0.102 0.000 -0.000 0.000 3/14256 860.0 0.073 0.073 0.101 0.000 -0.000 0.000 3/14256 870.0 0.072 0.072 0.099 0.000 -0.000 0.000 3/14256 880.0 0.071 0.071 0.098 0.000 -0.000 0.000 3/14256 890.0 0.071 0.071 0.097 0.000 -0.000 0.000 3/14256 900.0 0.070 0.070 0.096 0.000 -0.000 0.000 3/14256 910.0 0.069 0.069 0.095 0.000 -0.000 0.000 3/14256 920.0 0.068 0.068 0.094 0.000 -0.000 0.000 3/14256 930.0 0.068 0.068 0.093 0.000 -0.000 0.000 3/14256 940.0 0.067 0.067 0.092 0.000 -0.000 0.000 3/14256 950.0 0.066 0.066 0.091 0.000 -0.000 0.000 3/14256 960.0 0.065 0.065 0.090 0.000 -0.000 0.000 3/14256 970.0 0.065 0.065 0.089 0.000 -0.000 0.000 3/14256 980.0 0.064 0.064 0.088 0.000 -0.000 0.000 3/14256 990.0 0.063 0.063 0.087 0.000 -0.000 0.000 3/14256 1000.0 0.063 0.063 0.087 0.000 -0.000 0.000 3/14256 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:16:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|