----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:06:04]------------------------- 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 5.127015565673404 2.960083816980935 3.985524816666663 b -5.127015565673394 2.960083816980935 3.985524816666663 c -0.000000000000005 -5.920167633961880 3.985524816666663 Atomic positions (fractional): *1 O 0.55136523101726 0.42162556182767 0.23316953204776 15.999 2 O 0.42162556182767 0.23316953204776 0.55136523101726 15.999 3 O 0.23316953204776 0.55136523101726 0.42162556182767 15.999 4 O 0.94863476898274 0.26683046795224 0.07837443817233 15.999 5 O 0.26683046795224 0.07837443817233 0.94863476898274 15.999 6 O 0.07837443817233 0.94863476898275 0.26683046795224 15.999 7 O 0.44863476898274 0.57837443817233 0.76683046795224 15.999 8 O 0.57837443817233 0.76683046795224 0.44863476898275 15.999 9 O 0.76683046795224 0.44863476898275 0.57837443817233 15.999 10 O 0.05136523101726 0.73316953204776 0.92162556182767 15.999 11 O 0.92162556182767 0.05136523101726 0.73316953204776 15.999 12 O 0.73316953204776 0.92162556182767 0.05136523101726 15.999 *13 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 14 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 *15 Ba 0.89788835726011 0.60211164273989 0.25000000000000 137.327 16 Ba 0.60211164273989 0.25000000000000 0.89788835726011 137.327 17 Ba 0.75000000000000 0.10211164273989 0.39788835726011 137.327 18 Ba 0.10211164273989 0.39788835726011 0.75000000000000 137.327 19 Ba 0.39788835726011 0.75000000000000 0.10211164273989 137.327 20 Ba 0.25000000000000 0.89788835726011 0.60211164273989 137.327 *21 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 22 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.254031131346800 0.000000000000000 0.000000000000000 b -5.127015565673400 8.880251450942815 0.000000000000000 c 0.000000000000000 0.000000000000000 11.956574450000000 Atomic positions (fractional): *1 O 0.14931178938636 0.16888390958313 0.40205344163090 15.999 > 1 2 O 0.01957212019677 0.85068821061364 0.40205344163090 15.999 > 2 3 O 0.83111609041687 0.98042787980323 0.40205344163090 15.999 > 3 4 O 0.51735487728031 0.35290545353011 0.43127989170244 15.999 > 4 5 O 0.83555057624980 0.48264512271969 0.43127989170244 15.999 > 5 6 O 0.64709454646989 0.16444942375020 0.43127989170244 15.999 > 6 7 O 0.85068821061364 0.83111609041687 0.59794655836910 15.999 > 7 8 O 0.98042787980323 0.14931178938636 0.59794655836910 15.999 > 8 9 O 0.16888390958313 0.01957212019677 0.59794655836910 15.999 > 9 10 O 0.48264512271969 0.64709454646989 0.56872010829756 15.999 > 10 11 O 0.35290545353011 0.83555057624980 0.56872010829756 15.999 > 11 12 O 0.16444942375020 0.51735487728031 0.56872010829756 15.999 > 12 13 O 0.81597845605303 0.50221724291647 0.73538677496423 15.999 > 1 14 O 0.68623878686344 0.18402154394697 0.73538677496423 15.999 > 2 15 O 0.49778275708353 0.31376121313656 0.73538677496423 15.999 > 3 16 O 0.18402154394697 0.68623878686344 0.76461322503577 15.999 > 4 17 O 0.50221724291647 0.81597845605303 0.76461322503577 15.999 > 5 18 O 0.31376121313656 0.49778275708353 0.76461322503577 15.999 > 6 19 O 0.51735487728031 0.16444942375020 0.93127989170244 15.999 > 7 20 O 0.64709454646989 0.48264512271969 0.93127989170244 15.999 > 8 21 O 0.83555057624980 0.35290545353011 0.93127989170244 15.999 > 9 22 O 0.14931178938636 0.98042787980323 0.90205344163090 15.999 > 10 23 O 0.01957212019677 0.16888390958313 0.90205344163090 15.999 > 11 24 O 0.83111609041687 0.85068821061364 0.90205344163090 15.999 > 12 25 O 0.48264512271969 0.83555057624980 0.06872010829756 15.999 > 1 26 O 0.35290545353011 0.51735487728031 0.06872010829756 15.999 > 2 27 O 0.16444942375020 0.64709454646989 0.06872010829756 15.999 > 3 28 O 0.85068821061364 0.01957212019677 0.09794655836910 15.999 > 4 29 O 0.16888390958313 0.14931178938636 0.09794655836910 15.999 > 5 30 O 0.98042787980323 0.83111609041687 0.09794655836910 15.999 > 6 31 O 0.18402154394697 0.49778275708353 0.26461322503577 15.999 > 7 32 O 0.31376121313656 0.81597845605303 0.26461322503577 15.999 > 8 33 O 0.50221724291647 0.68623878686344 0.26461322503577 15.999 > 9 34 O 0.81597845605303 0.31376121313656 0.23538677496423 15.999 > 10 35 O 0.68623878686344 0.50221724291647 0.23538677496423 15.999 > 11 36 O 0.49778275708353 0.18402154394697 0.23538677496423 15.999 > 12 *37 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 13 38 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 14 39 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 13 40 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 14 41 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 13 42 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 14 *43 Ba 0.31455502392677 0.33333333333333 0.58333333333333 137.327 > 15 44 Ba 0.01877830940656 0.68544497607322 0.58333333333333 137.327 > 16 45 Ba 0.33333333333333 0.01877830940656 0.41666666666667 137.327 > 17 46 Ba 0.68544497607322 0.66666666666667 0.41666666666667 137.327 > 18 47 Ba 0.98122169059344 0.31455502392677 0.41666666666667 137.327 > 19 48 Ba 0.66666666666667 0.98122169059344 0.58333333333333 137.327 > 20 49 Ba 0.98122169059344 0.66666666666667 0.91666666666667 137.327 > 15 50 Ba 0.68544497607322 0.01877830940656 0.91666666666667 137.327 > 16 51 Ba 0.00000000000000 0.35211164273989 0.75000000000000 137.327 > 17 52 Ba 0.35211164273989 0.00000000000000 0.75000000000000 137.327 > 18 53 Ba 0.64788835726011 0.64788835726011 0.75000000000000 137.327 > 19 54 Ba 0.33333333333333 0.31455502392677 0.91666666666667 137.327 > 20 55 Ba 0.64788835726011 0.00000000000000 0.25000000000000 137.327 > 15 56 Ba 0.35211164273989 0.35211164273989 0.25000000000000 137.327 > 16 57 Ba 0.66666666666667 0.68544497607322 0.08333333333333 137.327 > 17 58 Ba 0.01877830940656 0.33333333333333 0.08333333333333 137.327 > 18 59 Ba 0.31455502392677 0.98122169059344 0.08333333333333 137.327 > 19 60 Ba 0.00000000000000 0.64788835726011 0.25000000000000 137.327 > 20 *61 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 21 62 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 22 63 Ta 0.66666666666667 0.33333333333333 0.33333333333333 180.948 > 21 64 Ta 0.66666666666667 0.33333333333333 0.83333333333333 180.948 > 22 65 Ta 0.33333333333333 0.66666666666667 0.66666666666667 180.948 > 21 66 Ta 0.33333333333333 0.66666666666667 0.16666666666667 180.948 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.254031131346800 0.000000000000000 0.000000000000000 b -5.127015565673400 8.880251450942815 0.000000000000000 c 0.000000000000000 0.000000000000000 11.956574450000000 Atomic positions (fractional): *1 O 0.14931178938636 0.16888390958313 0.40205344163090 15.999 > 1 2 O 0.01957212019677 0.85068821061364 0.40205344163090 15.999 > 2 3 O 0.83111609041687 0.98042787980323 0.40205344163090 15.999 > 3 4 O 0.51735487728031 0.35290545353011 0.43127989170244 15.999 > 4 5 O 0.83555057624980 0.48264512271969 0.43127989170244 15.999 > 5 6 O 0.64709454646989 0.16444942375020 0.43127989170244 15.999 > 6 7 O 0.85068821061364 0.83111609041687 0.59794655836910 15.999 > 7 8 O 0.98042787980323 0.14931178938636 0.59794655836910 15.999 > 8 9 O 0.16888390958313 0.01957212019677 0.59794655836910 15.999 > 9 10 O 0.48264512271969 0.64709454646989 0.56872010829756 15.999 > 10 11 O 0.35290545353011 0.83555057624980 0.56872010829756 15.999 > 11 12 O 0.16444942375020 0.51735487728031 0.56872010829756 15.999 > 12 13 O 0.81597845605303 0.50221724291647 0.73538677496423 15.999 > 1 14 O 0.68623878686344 0.18402154394697 0.73538677496423 15.999 > 2 15 O 0.49778275708353 0.31376121313656 0.73538677496423 15.999 > 3 16 O 0.18402154394697 0.68623878686344 0.76461322503577 15.999 > 4 17 O 0.50221724291647 0.81597845605303 0.76461322503577 15.999 > 5 18 O 0.31376121313656 0.49778275708353 0.76461322503577 15.999 > 6 19 O 0.51735487728031 0.16444942375020 0.93127989170244 15.999 > 7 20 O 0.64709454646989 0.48264512271969 0.93127989170244 15.999 > 8 21 O 0.83555057624980 0.35290545353011 0.93127989170244 15.999 > 9 22 O 0.14931178938636 0.98042787980323 0.90205344163090 15.999 > 10 23 O 0.01957212019677 0.16888390958313 0.90205344163090 15.999 > 11 24 O 0.83111609041687 0.85068821061364 0.90205344163090 15.999 > 12 25 O 0.48264512271969 0.83555057624980 0.06872010829756 15.999 > 1 26 O 0.35290545353011 0.51735487728031 0.06872010829756 15.999 > 2 27 O 0.16444942375020 0.64709454646989 0.06872010829756 15.999 > 3 28 O 0.85068821061364 0.01957212019677 0.09794655836910 15.999 > 4 29 O 0.16888390958313 0.14931178938636 0.09794655836910 15.999 > 5 30 O 0.98042787980323 0.83111609041687 0.09794655836910 15.999 > 6 31 O 0.18402154394697 0.49778275708353 0.26461322503577 15.999 > 7 32 O 0.31376121313656 0.81597845605303 0.26461322503577 15.999 > 8 33 O 0.50221724291647 0.68623878686344 0.26461322503577 15.999 > 9 34 O 0.81597845605303 0.31376121313656 0.23538677496423 15.999 > 10 35 O 0.68623878686344 0.50221724291647 0.23538677496423 15.999 > 11 36 O 0.49778275708353 0.18402154394697 0.23538677496423 15.999 > 12 *37 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 13 38 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 14 39 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 13 40 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 14 41 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 13 42 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 14 *43 Ba 0.31455502392677 0.33333333333333 0.58333333333333 137.327 > 15 44 Ba 0.01877830940656 0.68544497607322 0.58333333333333 137.327 > 16 45 Ba 0.33333333333333 0.01877830940656 0.41666666666667 137.327 > 17 46 Ba 0.68544497607322 0.66666666666667 0.41666666666667 137.327 > 18 47 Ba 0.98122169059344 0.31455502392677 0.41666666666667 137.327 > 19 48 Ba 0.66666666666667 0.98122169059344 0.58333333333333 137.327 > 20 49 Ba 0.98122169059344 0.66666666666667 0.91666666666667 137.327 > 15 50 Ba 0.68544497607322 0.01877830940656 0.91666666666667 137.327 > 16 51 Ba 0.00000000000000 0.35211164273989 0.75000000000000 137.327 > 17 52 Ba 0.35211164273989 0.00000000000000 0.75000000000000 137.327 > 18 53 Ba 0.64788835726011 0.64788835726011 0.75000000000000 137.327 > 19 54 Ba 0.33333333333333 0.31455502392677 0.91666666666667 137.327 > 20 55 Ba 0.64788835726011 0.00000000000000 0.25000000000000 137.327 > 15 56 Ba 0.35211164273989 0.35211164273989 0.25000000000000 137.327 > 16 57 Ba 0.66666666666667 0.68544497607322 0.08333333333333 137.327 > 17 58 Ba 0.01877830940656 0.33333333333333 0.08333333333333 137.327 > 18 59 Ba 0.31455502392677 0.98122169059344 0.08333333333333 137.327 > 19 60 Ba 0.00000000000000 0.64788835726011 0.25000000000000 137.327 > 20 *61 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 21 62 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 22 63 Ta 0.66666666666667 0.33333333333333 0.33333333333333 180.948 > 21 64 Ta 0.66666666666667 0.33333333333333 0.83333333333333 180.948 > 22 65 Ta 0.33333333333333 0.66666666666667 0.66666666666667 180.948 > 21 66 Ta 0.33333333333333 0.66666666666667 0.16666666666667 180.948 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3433750 -0.0000000 0.0000000 -0.0000000 4.3433750 0.0000000 0.0000000 0.0000000 4.0845450 -------------------------- Born effective charges -------------------------- 1 O -2.2547170 -0.4897458 0.4753813 -0.4821450 -3.0154378 0.9831844 0.4182098 0.8940872 -2.4627116 2 O -2.4044165 0.5685741 0.6137720 0.5761749 -2.8657383 -0.9032845 0.5651974 -0.8092239 -2.4627116 3 O -3.2460987 -0.0902295 -1.0891533 -0.0826286 -2.0240561 -0.0798999 -0.9834071 -0.0848633 -2.4627116 4 O -3.2460987 0.0902295 1.0891533 0.0826286 -2.0240561 -0.0798999 0.9834071 -0.0848633 -2.4627116 5 O -2.4044165 -0.5685741 -0.6137720 -0.5761749 -2.8657383 -0.9032845 -0.5651974 -0.8092239 -2.4627116 6 O -2.2547170 0.4897458 -0.4753813 0.4821450 -3.0154378 0.9831844 -0.4182098 0.8940872 -2.4627116 7 O -2.2547170 -0.4897458 0.4753813 -0.4821450 -3.0154378 0.9831844 0.4182098 0.8940872 -2.4627116 8 O -2.4044165 0.5685741 0.6137720 0.5761749 -2.8657383 -0.9032845 0.5651974 -0.8092239 -2.4627116 9 O -3.2460987 -0.0902295 -1.0891533 -0.0826286 -2.0240561 -0.0798999 -0.9834071 -0.0848633 -2.4627116 10 O -3.2460987 0.0902295 1.0891533 0.0826286 -2.0240561 -0.0798999 0.9834071 -0.0848633 -2.4627116 11 O -2.2547170 0.4897458 -0.4753813 0.4821450 -3.0154378 0.9831844 -0.4182098 0.8940872 -2.4627116 12 O -2.4044165 -0.5685741 -0.6137720 -0.5761749 -2.8657383 -0.9032845 -0.5651974 -0.8092239 -2.4627116 13 Na 0.8433188 0.0000000 -0.0000000 -0.0000000 0.8433188 0.0000000 -0.0000000 0.0000000 1.3814352 14 Na 0.8433188 0.0000000 -0.0000000 -0.0000000 0.8433188 0.0000000 -0.0000000 0.0000000 1.3814352 15 Ba 2.7002067 0.0000000 0.0000000 -0.0000000 2.9635102 0.4980149 -0.0000000 0.5247606 2.5613762 16 Ba 2.8976843 -0.1140137 0.4312936 -0.1140137 2.7660326 -0.2490075 0.4544560 -0.2623803 2.5613762 17 Ba 2.8976843 0.1140137 -0.4312936 0.1140137 2.7660326 -0.2490075 -0.4544560 -0.2623803 2.5613762 18 Ba 2.7002067 0.0000000 0.0000000 -0.0000000 2.9635102 0.4980149 -0.0000000 0.5247606 2.5613762 19 Ba 2.8976843 -0.1140137 0.4312936 -0.1140137 2.7660326 -0.2490075 0.4544560 -0.2623803 2.5613762 20 Ba 2.8976843 0.1140137 -0.4312936 0.1140137 2.7660326 -0.2490075 -0.4544560 -0.2623803 2.5613762 21 Ta 6.4715702 0.0232781 -0.0000000 -0.0232781 6.4715702 0.0000000 -0.0000000 0.0000000 5.7107061 22 Ta 6.4715702 -0.0232781 -0.0000000 0.0232781 6.4715702 0.0000000 -0.0000000 0.0000000 5.7107061 ---------------------------------------------------------------------------- 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: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 300 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): 0.002 Solver_block: 100 / 240 - Time: 0.388 Solver_block: 200 / 240 - Time: 0.346 Solver_block: 240 / 240 - Time: 0.189 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.038 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xy) -0.00000000 (xy) Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 300 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:06:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:06:15]------------------------- 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 5.127015565673404 2.960083816980935 3.985524816666663 b -5.127015565673394 2.960083816980935 3.985524816666663 c -0.000000000000005 -5.920167633961880 3.985524816666663 Atomic positions (fractional): 1 O 0.55136523101726 0.42162556182767 0.23316953204776 15.999 2 O 0.42162556182767 0.23316953204776 0.55136523101726 15.999 3 O 0.23316953204776 0.55136523101726 0.42162556182767 15.999 4 O 0.94863476898274 0.26683046795224 0.07837443817233 15.999 5 O 0.26683046795224 0.07837443817233 0.94863476898274 15.999 6 O 0.07837443817233 0.94863476898275 0.26683046795224 15.999 7 O 0.44863476898274 0.57837443817233 0.76683046795224 15.999 8 O 0.57837443817233 0.76683046795224 0.44863476898275 15.999 9 O 0.76683046795224 0.44863476898275 0.57837443817233 15.999 10 O 0.05136523101726 0.73316953204776 0.92162556182767 15.999 11 O 0.92162556182767 0.05136523101726 0.73316953204776 15.999 12 O 0.73316953204776 0.92162556182767 0.05136523101726 15.999 13 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 14 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 15 Ba 0.89788835726011 0.60211164273989 0.25000000000000 137.327 16 Ba 0.60211164273989 0.25000000000000 0.89788835726011 137.327 17 Ba 0.75000000000000 0.10211164273989 0.39788835726011 137.327 18 Ba 0.10211164273989 0.39788835726011 0.75000000000000 137.327 19 Ba 0.39788835726011 0.75000000000000 0.10211164273989 137.327 20 Ba 0.25000000000000 0.89788835726011 0.60211164273989 137.327 21 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 22 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.254031131346800 0.000000000000000 0.000000000000000 b -5.127015565673400 8.880251450942815 0.000000000000000 c 0.000000000000000 0.000000000000000 11.956574450000000 Atomic positions (fractional): 1 O 0.14931178938636 0.16888390958313 0.40205344163090 15.999 > 1 2 O 0.01957212019677 0.85068821061364 0.40205344163090 15.999 > 2 3 O 0.83111609041687 0.98042787980323 0.40205344163090 15.999 > 3 4 O 0.51735487728031 0.35290545353011 0.43127989170244 15.999 > 4 5 O 0.83555057624980 0.48264512271969 0.43127989170244 15.999 > 5 6 O 0.64709454646989 0.16444942375020 0.43127989170244 15.999 > 6 7 O 0.85068821061364 0.83111609041687 0.59794655836910 15.999 > 7 8 O 0.98042787980323 0.14931178938636 0.59794655836910 15.999 > 8 9 O 0.16888390958313 0.01957212019677 0.59794655836910 15.999 > 9 10 O 0.48264512271969 0.64709454646989 0.56872010829756 15.999 > 10 11 O 0.35290545353011 0.83555057624980 0.56872010829756 15.999 > 11 12 O 0.16444942375020 0.51735487728031 0.56872010829756 15.999 > 12 13 O 0.81597845605303 0.50221724291647 0.73538677496423 15.999 > 1 14 O 0.68623878686344 0.18402154394697 0.73538677496423 15.999 > 2 15 O 0.49778275708353 0.31376121313656 0.73538677496423 15.999 > 3 16 O 0.18402154394697 0.68623878686344 0.76461322503577 15.999 > 4 17 O 0.50221724291647 0.81597845605303 0.76461322503577 15.999 > 5 18 O 0.31376121313656 0.49778275708353 0.76461322503577 15.999 > 6 19 O 0.51735487728031 0.16444942375020 0.93127989170244 15.999 > 7 20 O 0.64709454646989 0.48264512271969 0.93127989170244 15.999 > 8 21 O 0.83555057624980 0.35290545353011 0.93127989170244 15.999 > 9 22 O 0.14931178938636 0.98042787980323 0.90205344163090 15.999 > 10 23 O 0.01957212019677 0.16888390958313 0.90205344163090 15.999 > 11 24 O 0.83111609041687 0.85068821061364 0.90205344163090 15.999 > 12 25 O 0.48264512271969 0.83555057624980 0.06872010829756 15.999 > 1 26 O 0.35290545353011 0.51735487728031 0.06872010829756 15.999 > 2 27 O 0.16444942375020 0.64709454646989 0.06872010829756 15.999 > 3 28 O 0.85068821061364 0.01957212019677 0.09794655836910 15.999 > 4 29 O 0.16888390958313 0.14931178938636 0.09794655836910 15.999 > 5 30 O 0.98042787980323 0.83111609041687 0.09794655836910 15.999 > 6 31 O 0.18402154394697 0.49778275708353 0.26461322503577 15.999 > 7 32 O 0.31376121313656 0.81597845605303 0.26461322503577 15.999 > 8 33 O 0.50221724291647 0.68623878686344 0.26461322503577 15.999 > 9 34 O 0.81597845605303 0.31376121313656 0.23538677496423 15.999 > 10 35 O 0.68623878686344 0.50221724291647 0.23538677496423 15.999 > 11 36 O 0.49778275708353 0.18402154394697 0.23538677496423 15.999 > 12 37 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 37 38 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 38 39 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 37 40 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 38 41 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 37 42 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 38 43 Ba 0.31455502392677 0.33333333333333 0.58333333333333 137.327 > 43 44 Ba 0.01877830940656 0.68544497607322 0.58333333333333 137.327 > 44 45 Ba 0.33333333333333 0.01877830940656 0.41666666666667 137.327 > 45 46 Ba 0.68544497607322 0.66666666666667 0.41666666666667 137.327 > 46 47 Ba 0.98122169059344 0.31455502392677 0.41666666666667 137.327 > 47 48 Ba 0.66666666666667 0.98122169059344 0.58333333333333 137.327 > 48 49 Ba 0.98122169059344 0.66666666666667 0.91666666666667 137.327 > 43 50 Ba 0.68544497607322 0.01877830940656 0.91666666666667 137.327 > 44 51 Ba 0.00000000000000 0.35211164273989 0.75000000000000 137.327 > 45 52 Ba 0.35211164273989 0.00000000000000 0.75000000000000 137.327 > 46 53 Ba 0.64788835726011 0.64788835726011 0.75000000000000 137.327 > 47 54 Ba 0.33333333333333 0.31455502392677 0.91666666666667 137.327 > 48 55 Ba 0.64788835726011 0.00000000000000 0.25000000000000 137.327 > 43 56 Ba 0.35211164273989 0.35211164273989 0.25000000000000 137.327 > 44 57 Ba 0.66666666666667 0.68544497607322 0.08333333333333 137.327 > 45 58 Ba 0.01877830940656 0.33333333333333 0.08333333333333 137.327 > 46 59 Ba 0.31455502392677 0.98122169059344 0.08333333333333 137.327 > 47 60 Ba 0.00000000000000 0.64788835726011 0.25000000000000 137.327 > 48 61 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 61 62 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 62 63 Ta 0.66666666666667 0.33333333333333 0.33333333333333 180.948 > 61 64 Ta 0.66666666666667 0.33333333333333 0.83333333333333 180.948 > 62 65 Ta 0.33333333333333 0.66666666666667 0.66666666666667 180.948 > 61 66 Ta 0.33333333333333 0.66666666666667 0.16666666666667 180.948 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3433750 -0.0000000 0.0000000 -0.0000000 4.3433750 0.0000000 0.0000000 0.0000000 4.0845450 -------------------------- Born effective charges -------------------------- 1 O -2.2547170 -0.4897458 0.4753813 -0.4821450 -3.0154378 0.9831844 0.4182098 0.8940872 -2.4627116 2 O -2.4044165 0.5685741 0.6137720 0.5761749 -2.8657383 -0.9032845 0.5651974 -0.8092239 -2.4627116 3 O -3.2460987 -0.0902295 -1.0891533 -0.0826286 -2.0240561 -0.0798999 -0.9834071 -0.0848633 -2.4627116 4 O -3.2460987 0.0902295 1.0891533 0.0826286 -2.0240561 -0.0798999 0.9834071 -0.0848633 -2.4627116 5 O -2.4044165 -0.5685741 -0.6137720 -0.5761749 -2.8657383 -0.9032845 -0.5651974 -0.8092239 -2.4627116 6 O -2.2547170 0.4897458 -0.4753813 0.4821450 -3.0154378 0.9831844 -0.4182098 0.8940872 -2.4627116 7 O -2.2547170 -0.4897458 0.4753813 -0.4821450 -3.0154378 0.9831844 0.4182098 0.8940872 -2.4627116 8 O -2.4044165 0.5685741 0.6137720 0.5761749 -2.8657383 -0.9032845 0.5651974 -0.8092239 -2.4627116 9 O -3.2460987 -0.0902295 -1.0891533 -0.0826286 -2.0240561 -0.0798999 -0.9834071 -0.0848633 -2.4627116 10 O -3.2460987 0.0902295 1.0891533 0.0826286 -2.0240561 -0.0798999 0.9834071 -0.0848633 -2.4627116 11 O -2.2547170 0.4897458 -0.4753813 0.4821450 -3.0154378 0.9831844 -0.4182098 0.8940872 -2.4627116 12 O -2.4044165 -0.5685741 -0.6137720 -0.5761749 -2.8657383 -0.9032845 -0.5651974 -0.8092239 -2.4627116 13 Na 0.8433188 0.0000000 -0.0000000 -0.0000000 0.8433188 0.0000000 -0.0000000 0.0000000 1.3814352 14 Na 0.8433188 0.0000000 -0.0000000 -0.0000000 0.8433188 0.0000000 -0.0000000 0.0000000 1.3814352 15 Ba 2.7002067 0.0000000 0.0000000 -0.0000000 2.9635102 0.4980149 -0.0000000 0.5247606 2.5613762 16 Ba 2.8976843 -0.1140137 0.4312936 -0.1140137 2.7660326 -0.2490075 0.4544560 -0.2623803 2.5613762 17 Ba 2.8976843 0.1140137 -0.4312936 0.1140137 2.7660326 -0.2490075 -0.4544560 -0.2623803 2.5613762 18 Ba 2.7002067 0.0000000 0.0000000 -0.0000000 2.9635102 0.4980149 -0.0000000 0.5247606 2.5613762 19 Ba 2.8976843 -0.1140137 0.4312936 -0.1140137 2.7660326 -0.2490075 0.4544560 -0.2623803 2.5613762 20 Ba 2.8976843 0.1140137 -0.4312936 0.1140137 2.7660326 -0.2490075 -0.4544560 -0.2623803 2.5613762 21 Ta 6.4715702 0.0232781 -0.0000000 -0.0232781 6.4715702 0.0000000 -0.0000000 0.0000000 5.7107061 22 Ta 6.4715702 -0.0232781 -0.0000000 0.0232781 6.4715702 0.0000000 -0.0000000 0.0000000 5.7107061 ---------------------------------------------------------------------------- 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[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-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[ 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 (yyz) -0.00000000 (yyz) -0.00000000 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:06:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:06:22]------------------------- 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 5.127015565673404 2.960083816980935 3.985524816666663 b -5.127015565673394 2.960083816980935 3.985524816666663 c -0.000000000000005 -5.920167633961880 3.985524816666663 Atomic positions (fractional): 1 O 0.55136523101726 0.42162556182767 0.23316953204776 15.999 2 O 0.42162556182767 0.23316953204776 0.55136523101726 15.999 3 O 0.23316953204776 0.55136523101726 0.42162556182767 15.999 4 O 0.94863476898274 0.26683046795224 0.07837443817233 15.999 5 O 0.26683046795224 0.07837443817233 0.94863476898274 15.999 6 O 0.07837443817233 0.94863476898275 0.26683046795224 15.999 7 O 0.44863476898274 0.57837443817233 0.76683046795224 15.999 8 O 0.57837443817233 0.76683046795224 0.44863476898275 15.999 9 O 0.76683046795224 0.44863476898275 0.57837443817233 15.999 10 O 0.05136523101726 0.73316953204776 0.92162556182767 15.999 11 O 0.92162556182767 0.05136523101726 0.73316953204776 15.999 12 O 0.73316953204776 0.92162556182767 0.05136523101726 15.999 13 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 14 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 15 Ba 0.89788835726011 0.60211164273989 0.25000000000000 137.327 16 Ba 0.60211164273989 0.25000000000000 0.89788835726011 137.327 17 Ba 0.75000000000000 0.10211164273989 0.39788835726011 137.327 18 Ba 0.10211164273989 0.39788835726011 0.75000000000000 137.327 19 Ba 0.39788835726011 0.75000000000000 0.10211164273989 137.327 20 Ba 0.25000000000000 0.89788835726011 0.60211164273989 137.327 21 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 22 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.254031131346800 0.000000000000000 0.000000000000000 b -5.127015565673400 8.880251450942815 0.000000000000000 c 0.000000000000000 0.000000000000000 11.956574450000000 Atomic positions (fractional): 1 O 0.14931178938636 0.16888390958313 0.40205344163090 15.999 > 1 2 O 0.01957212019677 0.85068821061364 0.40205344163090 15.999 > 2 3 O 0.83111609041687 0.98042787980323 0.40205344163090 15.999 > 3 4 O 0.51735487728031 0.35290545353011 0.43127989170244 15.999 > 4 5 O 0.83555057624980 0.48264512271969 0.43127989170244 15.999 > 5 6 O 0.64709454646989 0.16444942375020 0.43127989170244 15.999 > 6 7 O 0.85068821061364 0.83111609041687 0.59794655836910 15.999 > 7 8 O 0.98042787980323 0.14931178938636 0.59794655836910 15.999 > 8 9 O 0.16888390958313 0.01957212019677 0.59794655836910 15.999 > 9 10 O 0.48264512271969 0.64709454646989 0.56872010829756 15.999 > 10 11 O 0.35290545353011 0.83555057624980 0.56872010829756 15.999 > 11 12 O 0.16444942375020 0.51735487728031 0.56872010829756 15.999 > 12 13 O 0.81597845605303 0.50221724291647 0.73538677496423 15.999 > 1 14 O 0.68623878686344 0.18402154394697 0.73538677496423 15.999 > 2 15 O 0.49778275708353 0.31376121313656 0.73538677496423 15.999 > 3 16 O 0.18402154394697 0.68623878686344 0.76461322503577 15.999 > 4 17 O 0.50221724291647 0.81597845605303 0.76461322503577 15.999 > 5 18 O 0.31376121313656 0.49778275708353 0.76461322503577 15.999 > 6 19 O 0.51735487728031 0.16444942375020 0.93127989170244 15.999 > 7 20 O 0.64709454646989 0.48264512271969 0.93127989170244 15.999 > 8 21 O 0.83555057624980 0.35290545353011 0.93127989170244 15.999 > 9 22 O 0.14931178938636 0.98042787980323 0.90205344163090 15.999 > 10 23 O 0.01957212019677 0.16888390958313 0.90205344163090 15.999 > 11 24 O 0.83111609041687 0.85068821061364 0.90205344163090 15.999 > 12 25 O 0.48264512271969 0.83555057624980 0.06872010829756 15.999 > 1 26 O 0.35290545353011 0.51735487728031 0.06872010829756 15.999 > 2 27 O 0.16444942375020 0.64709454646989 0.06872010829756 15.999 > 3 28 O 0.85068821061364 0.01957212019677 0.09794655836910 15.999 > 4 29 O 0.16888390958313 0.14931178938636 0.09794655836910 15.999 > 5 30 O 0.98042787980323 0.83111609041687 0.09794655836910 15.999 > 6 31 O 0.18402154394697 0.49778275708353 0.26461322503577 15.999 > 7 32 O 0.31376121313656 0.81597845605303 0.26461322503577 15.999 > 8 33 O 0.50221724291647 0.68623878686344 0.26461322503577 15.999 > 9 34 O 0.81597845605303 0.31376121313656 0.23538677496423 15.999 > 10 35 O 0.68623878686344 0.50221724291647 0.23538677496423 15.999 > 11 36 O 0.49778275708353 0.18402154394697 0.23538677496423 15.999 > 12 37 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 37 38 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 38 39 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 37 40 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 38 41 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 37 42 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 38 43 Ba 0.31455502392677 0.33333333333333 0.58333333333333 137.327 > 43 44 Ba 0.01877830940656 0.68544497607322 0.58333333333333 137.327 > 44 45 Ba 0.33333333333333 0.01877830940656 0.41666666666667 137.327 > 45 46 Ba 0.68544497607322 0.66666666666667 0.41666666666667 137.327 > 46 47 Ba 0.98122169059344 0.31455502392677 0.41666666666667 137.327 > 47 48 Ba 0.66666666666667 0.98122169059344 0.58333333333333 137.327 > 48 49 Ba 0.98122169059344 0.66666666666667 0.91666666666667 137.327 > 43 50 Ba 0.68544497607322 0.01877830940656 0.91666666666667 137.327 > 44 51 Ba 0.00000000000000 0.35211164273989 0.75000000000000 137.327 > 45 52 Ba 0.35211164273989 0.00000000000000 0.75000000000000 137.327 > 46 53 Ba 0.64788835726011 0.64788835726011 0.75000000000000 137.327 > 47 54 Ba 0.33333333333333 0.31455502392677 0.91666666666667 137.327 > 48 55 Ba 0.64788835726011 0.00000000000000 0.25000000000000 137.327 > 43 56 Ba 0.35211164273989 0.35211164273989 0.25000000000000 137.327 > 44 57 Ba 0.66666666666667 0.68544497607322 0.08333333333333 137.327 > 45 58 Ba 0.01877830940656 0.33333333333333 0.08333333333333 137.327 > 46 59 Ba 0.31455502392677 0.98122169059344 0.08333333333333 137.327 > 47 60 Ba 0.00000000000000 0.64788835726011 0.25000000000000 137.327 > 48 61 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 61 62 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 62 63 Ta 0.66666666666667 0.33333333333333 0.33333333333333 180.948 > 61 64 Ta 0.66666666666667 0.33333333333333 0.83333333333333 180.948 > 62 65 Ta 0.33333333333333 0.66666666666667 0.66666666666667 180.948 > 61 66 Ta 0.33333333333333 0.66666666666667 0.16666666666667 180.948 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3433750 -0.0000000 0.0000000 -0.0000000 4.3433750 0.0000000 0.0000000 0.0000000 4.0845450 -------------------------- Born effective charges -------------------------- 1 O -2.2547170 -0.4897458 0.4753813 -0.4821450 -3.0154378 0.9831844 0.4182098 0.8940872 -2.4627116 2 O -2.4044165 0.5685741 0.6137720 0.5761749 -2.8657383 -0.9032845 0.5651974 -0.8092239 -2.4627116 3 O -3.2460987 -0.0902295 -1.0891533 -0.0826286 -2.0240561 -0.0798999 -0.9834071 -0.0848633 -2.4627116 4 O -3.2460987 0.0902295 1.0891533 0.0826286 -2.0240561 -0.0798999 0.9834071 -0.0848633 -2.4627116 5 O -2.4044165 -0.5685741 -0.6137720 -0.5761749 -2.8657383 -0.9032845 -0.5651974 -0.8092239 -2.4627116 6 O -2.2547170 0.4897458 -0.4753813 0.4821450 -3.0154378 0.9831844 -0.4182098 0.8940872 -2.4627116 7 O -2.2547170 -0.4897458 0.4753813 -0.4821450 -3.0154378 0.9831844 0.4182098 0.8940872 -2.4627116 8 O -2.4044165 0.5685741 0.6137720 0.5761749 -2.8657383 -0.9032845 0.5651974 -0.8092239 -2.4627116 9 O -3.2460987 -0.0902295 -1.0891533 -0.0826286 -2.0240561 -0.0798999 -0.9834071 -0.0848633 -2.4627116 10 O -3.2460987 0.0902295 1.0891533 0.0826286 -2.0240561 -0.0798999 0.9834071 -0.0848633 -2.4627116 11 O -2.2547170 0.4897458 -0.4753813 0.4821450 -3.0154378 0.9831844 -0.4182098 0.8940872 -2.4627116 12 O -2.4044165 -0.5685741 -0.6137720 -0.5761749 -2.8657383 -0.9032845 -0.5651974 -0.8092239 -2.4627116 13 Na 0.8433188 0.0000000 -0.0000000 -0.0000000 0.8433188 0.0000000 -0.0000000 0.0000000 1.3814352 14 Na 0.8433188 0.0000000 -0.0000000 -0.0000000 0.8433188 0.0000000 -0.0000000 0.0000000 1.3814352 15 Ba 2.7002067 0.0000000 0.0000000 -0.0000000 2.9635102 0.4980149 -0.0000000 0.5247606 2.5613762 16 Ba 2.8976843 -0.1140137 0.4312936 -0.1140137 2.7660326 -0.2490075 0.4544560 -0.2623803 2.5613762 17 Ba 2.8976843 0.1140137 -0.4312936 0.1140137 2.7660326 -0.2490075 -0.4544560 -0.2623803 2.5613762 18 Ba 2.7002067 0.0000000 0.0000000 -0.0000000 2.9635102 0.4980149 -0.0000000 0.5247606 2.5613762 19 Ba 2.8976843 -0.1140137 0.4312936 -0.1140137 2.7660326 -0.2490075 0.4544560 -0.2623803 2.5613762 20 Ba 2.8976843 0.1140137 -0.4312936 0.1140137 2.7660326 -0.2490075 -0.4544560 -0.2623803 2.5613762 21 Ta 6.4715702 0.0232781 -0.0000000 -0.0232781 6.4715702 0.0000000 -0.0000000 0.0000000 5.7107061 22 Ta 6.4715702 -0.0232781 -0.0000000 0.0232781 6.4715702 0.0000000 -0.0000000 0.0000000 5.7107061 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyz) -0.00000000 (yyz) -0.00000000 (yzy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.58, Number of G-points: 287, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 3.340 ( 0.000 0.000 0.000) 0.000 3.340 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.271 ( 0.000 0.000 0.000) 0.000 4.407 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 4.547 ( 0.000 0.000 0.000) 0.000 5.119 ( 0.000 0.000 0.000) 0.000 5.119 ( 0.000 0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.915 ( 0.000 0.000 0.000) 0.000 5.915 ( 0.000 0.000 0.000) 0.000 6.075 ( 0.000 0.000 0.000) 0.000 6.221 ( 0.000 0.000 0.000) 0.000 6.221 ( 0.000 0.000 0.000) 0.000 7.429 ( 0.000 0.000 0.000) 0.000 7.522 ( 0.000 0.000 0.000) 0.000 7.522 ( 0.000 0.000 0.000) 0.000 7.932 ( 0.000 0.000 0.000) 0.000 8.035 ( 0.000 0.000 0.000) 0.000 8.060 ( 0.000 0.000 0.000) 0.000 8.060 ( 0.000 0.000 0.000) 0.000 8.272 ( 0.000 0.000 0.000) 0.000 8.272 ( 0.000 0.000 0.000) 0.000 9.252 ( 0.000 0.000 0.000) 0.000 10.009 ( 0.000 0.000 0.000) 0.000 10.009 ( 0.000 0.000 0.000) 0.000 10.773 ( 0.000 0.000 0.000) 0.000 10.869 ( 0.000 0.000 0.000) 0.000 10.869 ( 0.000 0.000 0.000) 0.000 11.133 ( 0.000 0.000 0.000) 0.000 11.443 ( 0.000 0.000 0.000) 0.000 11.443 ( 0.000 0.000 0.000) 0.000 12.149 ( 0.000 0.000 0.000) 0.000 13.070 ( 0.000 0.000 0.000) 0.000 13.070 ( 0.000 0.000 0.000) 0.000 13.403 ( 0.000 0.000 0.000) 0.000 14.542 ( 0.000 0.000 0.000) 0.000 14.542 ( 0.000 0.000 0.000) 0.000 14.636 ( 0.000 0.000 0.000) 0.000 14.938 ( 0.000 0.000 0.000) 0.000 14.938 ( 0.000 0.000 0.000) 0.000 15.857 ( 0.000 0.000 0.000) 0.000 15.857 ( 0.000 0.000 0.000) 0.000 20.517 ( 0.000 0.000 0.000) 0.000 20.555 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 16.162 9.331 17.003) 25.246 0.508 ( 17.437 10.067 15.286) 25.280 0.946 ( 31.577 18.231 27.896) 45.909 2.300 ( -2.288 -1.321 -1.728) 3.157 2.328 ( 2.392 1.381 -0.680) 2.844 2.391 ( 5.645 3.259 2.180) 6.873 2.573 ( -2.817 -1.626 0.184) 3.258 2.645 ( -3.432 -1.982 -7.571) 8.546 2.737 ( -11.731 -6.773 3.378) 13.961 2.818 ( -2.288 -1.321 -1.409) 2.994 2.986 ( 3.084 1.780 -3.378) 4.908 3.011 ( 3.998 2.308 1.381) 4.819 3.067 ( 6.684 3.859 -2.425) 8.090 3.293 ( -4.522 -2.611 0.425) 5.239 3.371 ( 1.055 0.609 0.492) 1.314 3.624 ( -4.474 -2.583 -0.967) 5.256 3.624 ( -5.355 -3.091 0.073) 6.183 3.805 ( -2.187 -1.263 8.528) 8.894 4.073 ( -6.760 -3.903 -2.636) 8.239 4.315 ( 0.089 0.051 -9.552) 9.552 4.342 ( 5.638 3.255 1.452) 6.670 4.420 ( 5.093 2.940 0.952) 5.957 4.549 ( 1.054 0.609 0.130) 1.224 4.601 ( 5.102 2.946 0.630) 5.925 5.055 ( 0.114 0.066 -4.248) 4.250 5.090 ( -1.143 -0.660 -1.750) 2.191 5.223 ( -0.270 -0.156 -1.944) 1.969 5.230 ( -1.000 -0.577 -0.431) 1.233 5.299 ( 17.864 10.314 -32.334) 38.354 5.453 ( -6.558 -3.786 -3.695) 8.426 5.895 ( -3.504 -2.023 3.225) 5.174 5.931 ( 0.107 0.062 2.168) 2.172 6.160 ( 0.504 0.291 3.470) 3.518 6.168 ( -1.121 -0.647 -6.007) 6.145 6.261 ( 6.018 3.475 0.866) 7.003 7.395 ( -4.499 -2.598 0.596) 5.229 7.550 ( -0.323 -0.186 5.188) 5.201 7.572 ( 2.240 1.293 4.368) 5.077 8.047 ( -0.422 -0.243 2.119) 2.174 8.049 ( 1.302 0.752 -3.764) 4.053 8.063 ( -5.564 -3.213 13.019) 14.518 8.078 ( 1.189 0.686 1.336) 1.915 8.330 ( 5.113 2.952 1.798) 6.171 9.060 ( 15.029 8.677 -22.132) 28.125 9.748 ( -12.274 -7.086 4.763) 14.952 9.981 ( -9.296 -5.367 7.511) 13.101 10.612 ( 4.871 2.812 -23.100) 23.775 10.821 ( -7.403 -4.274 4.907) 9.856 10.894 ( 4.074 2.352 -2.484) 5.320 11.301 ( 0.425 0.246 16.892) 16.899 11.400 ( -3.758 -2.170 -0.738) 4.402 11.481 ( 3.580 2.067 2.354) 4.757 11.715 ( 14.687 8.480 -21.810) 27.628 12.129 ( 2.123 1.226 -6.334) 6.792 13.158 ( 4.552 2.628 6.990) 8.745 13.170 ( 5.981 3.453 1.324) 7.032 13.894 ( -24.496 -14.143 36.583) 46.243 14.401 ( -1.574 -0.909 -17.068) 17.165 14.609 ( 0.955 0.551 -5.188) 5.304 14.901 ( -5.648 -3.261 2.798) 7.097 15.024 ( -0.043 -0.025 11.262) 11.262 15.811 ( -2.163 -1.249 -4.226) 4.909 16.002 ( 8.199 4.734 9.769) 13.604 17.638 ( 4.463 2.577 -18.792) 19.486 20.533 ( 0.555 0.320 1.728) 1.843 20.576 ( 1.566 0.904 0.730) 1.950 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 16.232 9.372 16.265) 24.817 1.010 ( 17.067 9.854 14.873) 24.690 1.805 ( 27.506 15.880 21.618) 38.420 2.181 ( -6.429 -3.712 -5.709) 9.365 2.282 ( -6.881 -3.973 -7.567) 10.972 2.481 ( -1.758 -1.015 -6.571) 6.877 2.486 ( -4.351 -2.512 1.448) 5.229 2.598 ( 10.670 6.160 3.794) 12.892 2.618 ( -4.239 -2.447 5.375) 7.270 2.812 ( 1.330 0.768 2.380) 2.832 3.010 ( -2.020 -1.166 1.205) 2.625 3.068 ( 4.902 2.830 -3.135) 6.471 3.120 ( 3.513 2.028 -8.138) 9.092 3.238 ( -2.050 -1.184 4.169) 4.794 3.324 ( -6.029 -3.481 -1.456) 7.112 3.516 ( -6.099 -3.521 0.400) 7.054 3.527 ( -4.066 -2.348 0.138) 4.697 3.866 ( -2.447 -1.413 8.479) 8.938 3.903 ( -7.583 -4.378 -6.379) 10.833 4.129 ( -2.054 -1.186 -14.705) 14.895 4.488 ( 6.812 3.933 2.198) 8.167 4.517 ( 4.907 2.833 -0.851) 5.729 4.608 ( 4.782 2.761 1.278) 5.668 4.739 ( 7.501 4.331 1.785) 8.843 4.980 ( -3.860 -2.229 -2.386) 5.056 5.064 ( 0.206 0.119 -0.762) 0.798 5.174 ( -4.581 -2.645 -0.451) 5.309 5.182 ( -2.573 -1.486 -1.592) 3.371 5.212 ( 2.573 1.486 -12.416) 12.767 5.278 ( -4.301 -2.483 -6.521) 8.197 5.873 ( -4.168 -2.407 5.215) 7.097 5.949 ( -3.476 -2.007 4.519) 6.044 6.082 ( 3.566 2.059 -9.638) 10.481 6.166 ( -0.652 -0.376 -0.632) 0.983 6.467 ( 11.534 6.659 3.839) 13.860 7.265 ( -9.692 -5.596 -0.291) 11.196 7.629 ( -0.008 -0.004 8.116) 8.116 7.689 ( 1.631 0.941 8.075) 8.291 8.009 ( 2.884 1.665 -8.721) 9.335 8.055 ( -0.187 -0.108 -0.518) 0.561 8.129 ( 0.293 0.169 4.399) 4.412 8.135 ( -1.040 -0.600 7.909) 8.000 8.502 ( 9.669 5.582 3.814) 11.798 9.098 ( 12.495 7.214 -13.521) 19.773 9.493 ( -13.693 -7.906 -5.971) 16.901 9.794 ( -17.360 -10.023 3.522) 20.353 10.532 ( 11.304 6.527 -15.559) 20.309 10.744 ( -9.022 -5.209 8.368) 13.362 10.958 ( 6.128 3.538 -2.712) 7.578 11.300 ( -5.984 -3.455 -0.450) 6.924 11.444 ( 1.622 0.936 5.724) 6.023 11.656 ( 3.549 2.049 12.893) 13.528 11.704 ( 3.136 1.811 -8.246) 9.006 12.081 ( 3.497 2.019 -10.512) 11.261 13.343 ( 6.517 3.763 7.461) 10.597 13.375 ( 6.067 3.503 10.961) 13.009 13.861 ( -9.956 -5.748 11.169) 16.029 14.139 ( -2.289 -1.322 -19.462) 19.641 14.571 ( 4.241 2.448 -8.244) 9.589 14.804 ( -9.900 -5.716 5.630) 12.743 15.169 ( 1.326 0.765 10.752) 10.861 15.684 ( -3.644 -2.104 -7.501) 8.601 16.344 ( 11.453 6.612 14.876) 19.905 17.435 ( -4.470 -2.581 -14.874) 15.744 20.574 ( 0.764 0.441 2.636) 2.780 20.616 ( 1.693 0.977 0.298) 1.977 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 15.321 8.846 13.529) 22.272 1.488 ( 15.699 9.064 14.302) 23.090 1.903 ( -11.940 -6.894 -10.354) 17.242 1.941 ( -14.089 -8.134 -12.062) 20.252 2.359 ( 5.839 3.371 4.389) 8.045 2.410 ( 0.407 0.235 -4.533) 4.557 2.515 ( 10.826 6.251 5.578) 13.689 2.672 ( -1.514 -0.874 6.633) 6.860 2.812 ( 3.153 1.821 1.667) 4.004 2.899 ( -6.677 -3.855 -3.415) 8.432 2.987 ( 8.400 4.850 8.876) 13.148 3.078 ( 4.509 2.603 1.482) 5.414 3.101 ( -1.422 -0.821 -3.347) 3.728 3.201 ( -2.200 -1.270 1.039) 2.744 3.278 ( 2.534 1.463 -0.700) 3.009 3.441 ( -3.591 -2.073 3.867) 5.670 3.465 ( -1.994 -1.151 -2.427) 3.346 3.561 ( -14.586 -8.421 -13.785) 21.764 3.918 ( -3.561 -2.056 9.865) 10.688 3.981 ( 3.209 1.853 -12.146) 12.698 4.594 ( 3.040 1.755 0.832) 3.607 4.606 ( 3.136 1.810 0.229) 3.628 4.738 ( 7.435 4.293 0.166) 8.587 4.866 ( -6.126 -3.537 -0.431) 7.087 4.899 ( 6.890 3.978 1.644) 8.124 5.034 ( -8.426 -4.865 1.140) 9.796 5.071 ( 0.655 0.378 0.523) 0.920 5.129 ( -1.566 -0.904 1.007) 2.070 5.139 ( 0.391 0.226 -9.936) 9.946 5.151 ( -1.768 -1.021 -1.625) 2.609 5.872 ( -2.236 -1.291 4.732) 5.390 5.906 ( -2.005 -1.157 -1.205) 2.610 6.089 ( 4.607 2.660 -3.708) 6.484 6.134 ( -2.288 -1.321 0.030) 2.642 6.750 ( 13.887 8.018 3.132) 16.339 7.036 ( -13.211 -7.627 -1.782) 15.358 7.731 ( 1.209 0.698 6.177) 6.332 7.781 ( -1.935 -1.117 5.086) 5.555 7.974 ( 5.395 3.115 -7.919) 10.076 8.020 ( -2.699 -1.558 -0.567) 3.168 8.181 ( 0.176 0.102 2.842) 2.849 8.189 ( -0.288 -0.166 2.514) 2.536 8.775 ( 13.065 7.543 6.156) 16.293 9.116 ( -12.093 -6.982 -8.184) 16.186 9.243 ( 12.079 6.974 -6.734) 15.488 9.488 ( -17.384 -10.037 1.932) 20.166 10.601 ( 10.775 6.221 -9.501) 15.655 10.680 ( -9.362 -5.405 8.836) 13.962 11.056 ( 7.003 4.043 -1.544) 8.233 11.176 ( -6.994 -4.038 0.300) 8.082 11.541 ( 2.957 1.707 3.748) 5.070 11.637 ( -1.707 -0.985 -4.648) 5.048 11.860 ( 0.635 0.367 13.710) 13.730 12.000 ( 2.317 1.338 -12.489) 12.772 13.572 ( 7.268 4.196 8.109) 11.669 13.601 ( 2.817 1.626 10.931) 11.404 13.787 ( -7.128 -4.115 3.525) 8.953 13.868 ( -1.367 -0.789 -19.296) 19.361 14.589 ( 8.972 5.180 -9.049) 13.756 14.682 ( -11.448 -6.609 7.907) 15.403 15.331 ( 2.927 1.690 9.862) 10.425 15.510 ( -3.901 -2.252 -9.220) 10.262 16.746 ( 11.252 6.496 16.128) 20.710 17.126 ( -8.909 -5.143 -15.473) 18.580 20.616 ( 0.349 0.202 2.341) 2.375 20.635 ( 0.683 0.395 -1.078) 1.336 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -0.000 12.564 19.336) 23.059 0.718 ( -0.000 12.104 20.849) 24.108 1.373 ( -0.000 24.548 37.817) 45.086 2.313 ( 0.000 0.664 -1.209) 1.380 2.320 ( 0.000 2.233 -1.308) 2.588 2.383 ( 0.000 3.231 1.362) 3.506 2.527 ( 0.000 -5.389 -7.606) 9.322 2.596 ( -0.000 -2.702 2.285) 3.538 2.814 ( 0.000 -0.524 -6.153) 6.176 2.835 ( 0.000 -2.137 -3.967) 4.506 2.894 ( -0.000 -2.975 1.814) 3.484 2.917 ( 0.000 4.081 -4.323) 5.945 3.081 ( 0.000 4.028 1.360) 4.252 3.330 ( -0.000 -2.274 -0.351) 2.301 3.361 ( -0.000 -0.651 1.041) 1.228 3.605 ( -0.000 -6.311 -0.500) 6.331 3.619 ( -0.000 -5.181 -1.058) 5.288 3.924 ( -0.000 -5.103 11.465) 12.549 4.071 ( 0.000 -2.500 -9.089) 9.427 4.254 ( 0.000 1.005 -3.392) 3.538 4.259 ( 0.000 2.566 -2.502) 3.584 4.429 ( 0.000 5.279 -0.093) 5.279 4.586 ( 0.000 3.113 -0.489) 3.151 4.605 ( 0.000 4.030 2.869) 4.947 4.859 ( 0.000 18.428 -16.443) 24.697 5.050 ( 0.000 -1.992 -2.654) 3.318 5.069 ( 0.000 -0.534 -3.286) 3.329 5.214 ( -0.000 -1.924 -0.172) 1.932 5.259 ( 0.000 3.865 -4.760) 6.131 5.417 ( 0.000 -3.660 -4.754) 6.000 5.923 ( -0.000 -3.322 2.810) 4.351 5.966 ( 0.000 2.740 -0.491) 2.784 6.059 ( -0.000 -6.508 -5.585) 8.576 6.194 ( 0.000 1.382 -0.136) 1.389 6.312 ( 0.000 6.512 6.970) 9.539 7.416 ( -0.000 -4.628 1.667) 4.919 7.610 ( -0.000 -0.943 7.195) 7.257 7.665 ( -0.000 4.358 7.314) 8.514 7.969 ( 0.000 -3.045 -5.293) 6.107 8.067 ( 0.000 3.301 -1.826) 3.773 8.121 ( -0.000 0.048 5.317) 5.317 8.206 ( -0.000 -5.620 8.262) 9.992 8.299 ( 0.000 2.781 0.268) 2.794 8.856 ( 0.000 19.424 -14.637) 24.321 9.747 ( -0.000 -19.262 -4.183) 19.711 10.118 ( -0.000 1.591 13.499) 13.592 10.267 ( 0.000 1.961 -27.443) 27.513 10.815 ( -0.000 -4.988 -0.810) 5.054 11.026 ( 0.000 8.071 3.600) 8.837 11.383 ( -0.000 -5.167 -0.855) 5.238 11.448 ( -0.000 0.069 5.997) 5.997 11.506 ( 0.000 10.438 -7.299) 12.737 11.597 ( -0.000 6.589 14.369) 15.808 12.056 ( 0.000 -0.224 -7.017) 7.020 13.217 ( -0.000 2.384 8.801) 9.119 13.281 ( -0.000 6.071 11.453) 12.963 14.087 ( -0.000 -10.785 -3.062) 11.211 14.190 ( 0.000 -2.574 -15.560) 15.771 14.521 ( 0.000 2.993 -10.863) 11.268 15.024 ( -0.000 -11.771 13.983) 18.278 15.196 ( -0.000 1.680 7.903) 8.079 15.850 ( -0.000 -4.704 3.856) 6.082 15.984 ( -0.000 -1.043 10.501) 10.552 17.428 ( 0.000 7.928 -16.999) 18.757 20.562 ( -0.000 0.503 2.975) 3.017 20.588 ( 0.000 1.497 1.234) 1.940 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 10.488 12.246 15.541) 22.394 1.113 ( 8.364 9.816 19.214) 23.140 2.013 ( 7.356 16.561 24.134) 30.180 2.203 ( -8.767 -2.130 -4.785) 10.212 2.261 ( -5.599 -0.643 -5.572) 7.925 2.409 ( -0.832 0.881 -5.038) 5.181 2.552 ( 2.542 3.216 1.563) 4.387 2.567 ( 1.981 2.678 4.479) 5.582 2.669 ( -1.074 -1.148 -1.014) 1.871 2.828 ( 3.121 1.475 0.026) 3.452 2.924 ( 6.722 0.181 -4.879) 8.308 2.974 ( 5.399 2.386 -2.360) 6.357 3.091 ( -4.118 -2.502 3.317) 5.850 3.271 ( -1.840 -5.624 -1.459) 6.095 3.347 ( -2.174 0.336 -1.161) 2.487 3.504 ( -4.046 -8.771 0.376) 9.667 3.577 ( -0.932 -3.532 0.758) 3.730 3.914 ( -0.294 1.467 -12.079) 12.172 4.014 ( -2.715 -2.900 11.964) 12.606 4.037 ( -15.763 -1.738 -6.079) 16.984 4.417 ( 9.410 2.803 0.672) 9.842 4.480 ( 4.085 5.323 -1.635) 6.906 4.608 ( 1.641 4.410 -1.039) 4.819 4.700 ( 3.991 3.497 3.350) 6.275 4.906 ( 10.626 3.759 -9.649) 14.838 4.982 ( -2.506 -1.945 -3.410) 4.657 5.044 ( 1.948 0.296 -2.479) 3.166 5.188 ( -1.612 -1.938 -0.413) 2.554 5.193 ( -2.027 -2.712 -2.317) 4.102 5.304 ( -4.867 -2.192 -4.128) 6.748 5.874 ( 1.276 -2.559 -9.092) 9.531 5.935 ( -1.101 0.371 -5.540) 5.660 6.011 ( 1.824 -2.791 4.001) 5.209 6.224 ( -3.162 1.435 6.019) 6.949 6.482 ( 4.766 5.829 7.440) 10.585 7.341 ( -6.679 -7.147 1.247) 9.861 7.695 ( 0.911 -0.277 5.172) 5.259 7.797 ( 1.631 5.165 5.995) 8.080 7.872 ( 0.315 -3.430 -6.570) 7.418 8.072 ( -0.878 1.910 0.695) 2.214 8.176 ( 0.199 -0.037 2.889) 2.896 8.217 ( -2.292 -0.571 2.894) 3.735 8.424 ( 10.873 1.343 2.178) 11.170 8.908 ( 6.164 18.458 -9.929) 21.847 9.476 ( -8.544 -18.344 -3.850) 20.599 9.901 ( -9.545 0.436 -16.764) 19.296 10.360 ( 6.099 5.382 6.420) 10.362 10.813 ( 7.159 -3.650 -2.296) 8.357 11.026 ( -11.954 4.218 6.417) 14.208 11.301 ( -2.674 -8.690 -0.005) 9.092 11.483 ( 0.591 2.491 1.698) 3.072 11.597 ( 5.461 4.137 -1.890) 7.107 11.833 ( 0.903 6.023 14.056) 15.319 11.959 ( 0.159 2.282 -10.108) 10.364 13.374 ( 5.182 2.479 6.479) 8.659 13.501 ( 2.316 7.183 11.269) 13.562 13.954 ( -2.725 -2.943 -5.425) 6.747 13.988 ( -5.042 -2.990 -6.224) 8.550 14.419 ( 3.002 4.042 -12.776) 13.732 15.017 ( -10.575 -8.895 11.301) 17.851 15.270 ( 2.440 0.791 4.289) 4.997 15.716 ( -13.026 -3.700 2.392) 13.751 16.323 ( 19.000 -0.220 13.398) 23.250 17.254 ( -1.079 -0.077 -17.749) 17.782 20.607 ( 0.244 0.484 3.242) 3.287 20.616 ( 0.449 1.172 0.568) 1.378 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 12.135 12.450 11.939) 21.090 1.548 ( 12.984 7.475 15.951) 21.884 1.886 ( -13.258 -6.726 -11.027) 18.509 1.979 ( -16.519 -2.659 -9.661) 19.320 2.312 ( 3.760 1.169 -2.784) 4.823 2.442 ( -1.436 6.553 3.427) 7.533 2.538 ( 2.996 1.825 4.436) 5.655 2.715 ( 4.898 2.009 0.837) 5.360 2.796 ( 3.576 1.923 2.000) 4.526 2.947 ( 4.269 0.432 -4.108) 5.940 2.962 ( -2.728 -2.978 -2.378) 4.687 3.019 ( 4.879 -0.932 6.098) 7.865 3.110 ( 2.609 4.713 8.768) 10.291 3.151 ( -0.920 -4.667 -3.854) 6.122 3.310 ( -0.305 1.857 2.616) 3.223 3.421 ( 0.303 -4.623 0.830) 4.707 3.513 ( -7.733 -3.936 -2.277) 8.970 3.671 ( -18.905 -0.874 -5.108) 19.603 3.823 ( 2.582 3.008 -9.192) 10.010 4.090 ( -4.083 -2.646 12.164) 13.101 4.538 ( 6.636 2.617 -0.168) 7.135 4.599 ( 5.294 5.485 -1.054) 7.696 4.681 ( 3.750 4.067 -0.750) 5.583 4.816 ( 5.814 0.470 0.303) 5.841 4.892 ( -0.491 0.143 -4.777) 4.804 4.948 ( 3.690 -0.444 -4.373) 5.738 5.055 ( 2.922 -0.846 -0.174) 3.047 5.125 ( -1.337 -4.455 2.332) 5.204 5.158 ( -3.724 -2.497 -1.213) 4.645 5.167 ( -2.861 -2.601 0.909) 3.972 5.752 ( 4.312 -2.654 -12.362) 13.359 5.879 ( 0.251 3.347 -5.599) 6.528 6.070 ( 2.036 -3.072 4.493) 5.811 6.257 ( -6.111 1.493 8.098) 10.254 6.711 ( 8.892 5.869 6.543) 12.503 7.150 ( -12.459 -8.766 0.373) 15.239 7.696 ( 2.323 -2.222 -8.329) 8.928 7.793 ( -1.735 1.362 -2.521) 3.350 7.923 ( 3.366 1.907 3.543) 5.246 8.103 ( -2.851 0.361 7.532) 8.062 8.182 ( 0.205 -0.026 -2.589) 2.598 8.198 ( -1.183 0.137 -2.054) 2.374 8.655 ( 17.196 -0.025 2.883) 17.436 9.086 ( 5.330 15.371 -2.446) 16.452 9.154 ( -8.708 -8.993 -4.862) 13.429 9.605 ( -9.858 -1.254 -8.738) 13.233 10.529 ( 2.030 5.857 4.330) 7.562 10.887 ( 7.440 -1.714 -0.782) 7.675 10.969 ( -9.513 -0.119 8.442) 12.719 11.180 ( -3.110 -10.380 -0.088) 10.837 11.547 ( 3.480 1.225 0.278) 3.700 11.634 ( -1.800 1.585 0.779) 2.522 11.861 ( 0.479 5.398 -11.900) 13.076 12.042 ( -0.438 5.018 12.402) 13.386 13.502 ( 7.115 1.697 -4.908) 8.808 13.639 ( 1.819 6.440 -7.063) 9.730 13.811 ( -8.085 -1.957 3.354) 8.970 13.951 ( -4.342 -3.325 13.582) 14.642 14.405 ( 8.366 4.793 -7.552) 12.248 14.891 ( -11.779 -5.122 4.659) 13.663 15.375 ( 4.262 -2.377 2.338) 5.411 15.545 ( -11.498 0.058 4.023) 12.181 16.741 ( 18.030 1.018 10.062) 20.673 16.978 ( -4.992 -4.285 -16.063) 17.358 20.624 ( -0.186 0.350 -0.811) 0.903 20.647 ( -0.146 0.257 2.533) 2.550 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( -17.083 -6.017 -13.137) 22.374 1.563 ( -20.720 -4.578 -9.121) 23.097 1.927 ( 11.545 8.407 10.224) 17.564 1.953 ( 13.039 8.721 9.822) 18.508 2.324 ( 3.308 0.431 -2.670) 4.273 2.467 ( -4.195 -0.471 3.643) 5.576 2.601 ( -0.190 -1.784 -3.574) 3.999 2.699 ( -20.079 -3.878 -2.591) 20.613 2.794 ( -0.037 -0.790 0.165) 0.808 2.859 ( 3.365 -1.353 -0.369) 3.645 2.983 ( -6.221 -3.699 -6.459) 9.700 3.013 ( 4.201 -1.770 -2.104) 5.021 3.068 ( 7.057 5.834 -1.243) 9.240 3.199 ( -1.896 -4.044 1.630) 4.755 3.253 ( -0.288 -3.689 -2.530) 4.483 3.381 ( -0.214 -1.665 -1.741) 2.419 3.549 ( -5.593 1.960 3.553) 6.910 3.668 ( 8.786 14.440 14.957) 22.570 3.797 ( 2.903 1.876 -5.791) 6.744 4.152 ( -3.271 -2.931 11.122) 11.958 4.610 ( -2.341 -0.116 -0.615) 2.424 4.628 ( 0.594 0.985 -0.839) 1.424 4.787 ( 7.364 2.738 -1.305) 7.964 4.791 ( -3.037 -1.158 -3.162) 4.535 4.874 ( -1.420 -3.407 -3.316) 4.962 4.917 ( 6.414 2.204 -1.646) 6.979 5.078 ( 0.329 -3.066 -1.107) 3.276 5.112 ( -0.827 -1.337 3.483) 3.822 5.143 ( 2.716 2.467 1.188) 3.857 5.239 ( 5.215 -1.902 9.209) 10.753 5.679 ( 7.746 -1.248 -10.692) 13.262 5.865 ( 2.420 4.749 -5.235) 7.471 6.114 ( 0.996 -4.090 3.888) 5.731 6.271 ( -7.005 1.647 7.419) 10.336 6.881 ( -15.734 -8.269 -0.195) 17.776 6.963 ( 10.599 5.368 4.363) 12.656 7.588 ( 2.423 -3.093 -9.711) 10.475 7.738 ( -1.782 3.959 -6.679) 7.966 8.000 ( 1.767 -2.859 3.951) 5.187 8.127 ( 0.114 0.125 -6.740) 6.743 8.134 ( -0.243 -0.150 -4.675) 4.684 8.165 ( -5.149 1.895 7.804) 9.540 8.822 ( -12.890 -9.671 -3.039) 16.398 8.967 ( 22.253 -1.749 3.768) 22.638 9.382 ( 6.317 15.663 0.273) 16.891 9.415 ( -4.881 3.368 -0.800) 5.984 10.617 ( -0.197 6.393 0.618) 6.425 10.884 ( -10.990 -3.839 12.572) 17.134 11.035 ( 5.122 -4.360 -0.658) 6.759 11.069 ( 3.081 -5.796 -0.173) 6.566 11.525 ( -2.831 -1.893 -4.298) 5.484 11.656 ( 2.235 1.831 -2.042) 3.538 11.780 ( -2.653 6.074 -4.820) 8.195 12.195 ( -3.058 3.114 11.824) 12.603 13.459 ( 0.862 -1.142 -10.119) 10.219 13.524 ( -3.666 0.959 -10.050) 10.741 13.756 ( -3.852 2.609 -3.455) 5.795 14.106 ( -0.546 -3.033 20.216) 20.449 14.541 ( 9.289 4.023 1.938) 10.306 14.750 ( -7.925 -1.300 0.126) 8.032 15.276 ( -6.431 -4.514 -4.714) 9.162 15.617 ( 0.563 4.770 10.162) 11.240 16.596 ( -6.321 -8.820 -18.539) 21.481 17.149 ( 14.641 2.855 10.515) 18.250 20.600 ( -0.969 -0.233 -1.707) 1.977 20.661 ( -1.243 -0.123 1.257) 1.772 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -19.782 -4.245 -10.743) 22.908 1.117 ( -23.556 -4.535 -6.678) 24.901 2.018 ( -36.513 -6.634 -6.978) 37.761 2.224 ( 2.783 5.096 5.686) 8.127 2.284 ( 10.593 7.527 4.876) 13.880 2.387 ( 7.077 -2.991 1.083) 7.759 2.495 ( 0.358 -3.443 -6.174) 7.078 2.580 ( -2.047 2.664 3.758) 5.040 2.655 ( -9.712 -3.884 -4.300) 11.309 2.787 ( 1.495 -0.529 -2.170) 2.688 2.999 ( 1.177 3.632 0.555) 3.859 3.076 ( 3.901 -2.825 -0.201) 4.821 3.156 ( 0.910 -2.153 2.589) 3.488 3.215 ( 4.740 1.795 -0.318) 5.079 3.289 ( 1.907 2.299 0.171) 2.992 3.364 ( 8.437 -3.281 -1.227) 9.136 3.555 ( -1.196 2.523 1.205) 3.041 3.781 ( 1.029 0.541 -3.268) 3.469 3.974 ( 1.930 7.850 6.686) 10.490 4.243 ( 2.461 -1.507 8.565) 9.038 4.522 ( -6.202 -2.520 -1.302) 6.820 4.588 ( -4.602 0.309 -0.536) 4.643 4.653 ( -6.100 -1.836 -1.585) 6.564 4.765 ( -4.101 -3.214 -1.573) 5.442 4.950 ( 6.560 2.200 1.384) 7.056 5.054 ( 1.212 -1.372 -0.647) 1.942 5.073 ( 13.558 2.879 -0.268) 13.863 5.148 ( 2.660 -1.130 1.583) 3.295 5.202 ( 1.683 1.091 1.015) 2.248 5.440 ( 5.333 1.327 10.212) 11.597 5.696 ( 9.637 -0.306 -5.914) 11.311 5.894 ( 3.159 3.652 -2.688) 5.526 6.125 ( 0.263 -3.702 2.157) 4.293 6.264 ( -5.788 1.792 4.189) 7.366 6.596 ( -16.044 -5.284 -0.310) 16.895 7.179 ( 9.823 3.318 1.654) 10.499 7.507 ( 2.535 -1.668 -5.888) 6.624 7.658 ( -2.848 2.057 -4.714) 5.879 8.014 ( 0.446 -1.423 -2.758) 3.136 8.035 ( -0.306 -0.507 -5.121) 5.156 8.087 ( -0.247 -0.899 -1.168) 1.495 8.179 ( -5.837 1.607 4.172) 7.353 8.562 ( -11.336 -5.135 -1.875) 12.586 9.297 ( 8.883 -1.900 1.282) 9.174 9.347 ( 7.947 -2.278 8.320) 11.729 9.646 ( 8.206 14.260 -4.707) 17.113 10.671 ( -0.868 5.991 3.292) 6.891 10.878 ( -7.899 1.880 9.464) 12.469 10.949 ( -0.913 -12.409 2.409) 12.674 11.193 ( 10.288 0.540 -1.124) 10.364 11.375 ( -4.596 -0.455 -9.555) 10.612 11.603 ( -2.814 0.917 -4.787) 5.628 11.813 ( 0.179 2.597 4.417) 5.128 12.291 ( -5.717 1.151 11.448) 12.848 13.315 ( -4.672 -2.845 -6.239) 8.297 13.359 ( -6.105 -1.285 -3.660) 7.233 13.635 ( -1.375 3.727 -15.017) 15.534 14.327 ( 2.800 -2.635 16.399) 16.844 14.666 ( -2.844 1.348 -0.746) 3.234 14.734 ( 7.042 2.850 4.488) 8.824 15.095 ( -5.671 -1.921 -6.317) 8.703 15.784 ( -0.178 5.680 9.226) 10.836 16.215 ( -7.092 -10.356 -15.109) 19.642 17.467 ( 12.797 2.027 7.073) 14.761 20.561 ( -1.292 -0.287 -1.390) 1.919 20.641 ( -2.489 -0.358 0.164) 2.520 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -22.124 0.000 0.000) 22.124 0.706 ( -25.295 0.000 0.000) 25.295 1.322 ( -46.288 0.000 0.000) 46.288 2.310 ( 0.553 -0.000 -0.000) 0.553 2.354 ( -2.041 0.000 0.000) 2.041 2.465 ( -9.377 0.000 0.000) 9.377 2.517 ( 7.466 -0.000 -0.000) 7.466 2.563 ( 11.761 -0.000 -0.000) 11.761 2.638 ( 4.786 -0.000 -0.000) 4.786 2.807 ( 2.229 -0.000 -0.000) 2.229 3.016 ( -2.811 0.000 0.000) 2.811 3.045 ( -0.904 0.000 0.000) 0.904 3.156 ( -7.026 0.000 0.000) 7.026 3.240 ( 6.046 -0.000 -0.000) 6.046 3.366 ( 1.962 -0.000 -0.000) 1.962 3.502 ( 11.583 -0.000 -0.000) 11.583 3.584 ( 3.312 -0.000 -0.000) 3.312 3.759 ( -0.940 0.000 0.000) 0.940 4.055 ( 1.892 -0.000 -0.000) 1.892 4.339 ( 2.364 -0.000 -0.000) 2.364 4.408 ( -5.667 0.000 0.000) 5.667 4.499 ( -7.538 0.000 0.000) 7.538 4.579 ( -2.829 0.000 0.000) 2.829 4.667 ( -6.367 0.000 0.000) 6.367 5.038 ( 3.984 -0.000 -0.000) 3.984 5.076 ( 2.611 -0.000 -0.000) 2.611 5.178 ( 3.001 -0.000 -0.000) 3.001 5.226 ( 0.766 -0.000 -0.000) 0.766 5.313 ( 14.778 -0.000 -0.000) 14.778 5.604 ( 4.647 -0.000 -0.000) 4.647 5.788 ( 8.177 -0.000 -0.000) 8.177 5.924 ( 0.847 -0.000 -0.000) 0.847 6.122 ( -0.002 0.000 0.000) 0.002 6.240 ( -2.626 0.000 0.000) 2.626 6.366 ( -12.666 0.000 0.000) 12.666 7.322 ( 7.372 -0.000 -0.000) 7.372 7.496 ( 1.911 -0.000 -0.000) 1.911 7.590 ( -3.664 0.000 0.000) 3.664 7.952 ( -1.260 0.000 0.000) 1.260 8.019 ( 0.658 -0.000 -0.000) 0.658 8.074 ( -0.559 0.000 0.000) 0.559 8.132 ( -4.996 0.000 0.000) 4.996 8.390 ( -8.256 0.000 0.000) 8.256 9.292 ( -2.557 0.000 0.000) 2.557 9.676 ( 20.846 -0.000 -0.000) 20.846 9.700 ( 0.548 -0.000 -0.000) 0.548 10.756 ( 1.119 -0.000 -0.000) 1.119 10.877 ( 1.453 -0.000 -0.000) 1.453 10.902 ( -4.877 0.000 0.000) 4.877 11.202 ( -4.407 0.000 0.000) 4.407 11.329 ( 7.318 -0.000 -0.000) 7.318 11.524 ( -4.669 0.000 0.000) 4.669 11.885 ( 3.155 -0.000 -0.000) 3.155 12.299 ( -6.712 0.000 0.000) 6.712 13.175 ( -6.239 0.000 0.000) 6.239 13.281 ( -3.681 0.000 0.000) 3.681 13.459 ( -4.273 0.000 0.000) 4.273 14.480 ( 3.864 -0.000 -0.000) 3.864 14.648 ( -0.778 0.000 0.000) 0.778 14.867 ( 4.913 -0.000 -0.000) 4.913 14.972 ( -3.212 0.000 0.000) 3.212 15.899 ( -2.718 0.000 0.000) 2.718 15.930 ( -4.602 0.000 0.000) 4.602 17.690 ( 10.315 -0.000 -0.000) 10.315 20.533 ( -1.091 0.000 0.000) 1.091 20.600 ( -2.772 0.000 0.000) 2.772 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( -0.000 9.283 14.513) 17.228 1.365 ( -0.000 10.757 17.419) 20.472 2.147 ( -0.000 -2.651 -2.933) 3.954 2.203 ( 0.000 0.283 -6.565) 6.571 2.330 ( 0.000 6.256 2.871) 6.883 2.415 ( 0.000 4.687 -6.448) 7.972 2.590 ( 0.000 -3.327 -4.888) 5.913 2.629 ( -0.000 1.190 4.937) 5.079 2.650 ( 0.000 3.040 1.275) 3.296 2.776 ( 0.000 10.044 8.094) 12.900 2.866 ( 0.000 2.234 -4.915) 5.399 2.983 ( -0.000 6.264 7.979) 10.145 3.112 ( -0.000 -10.479 -0.304) 10.483 3.209 ( -0.000 -6.036 0.193) 6.039 3.350 ( 0.000 1.236 -0.794) 1.469 3.497 ( -0.000 -6.420 -0.287) 6.427 3.552 ( -0.000 -3.647 3.330) 4.938 3.764 ( 0.000 2.460 -11.758) 12.013 4.156 ( -0.000 -3.467 11.868) 12.364 4.236 ( 0.000 0.562 -0.545) 0.782 4.290 ( 0.000 2.359 1.483) 2.786 4.462 ( 0.000 5.300 -2.431) 5.831 4.583 ( 0.000 2.161 -3.312) 3.955 4.758 ( 0.000 4.436 -6.491) 7.862 4.775 ( -0.000 2.425 5.296) 5.825 4.961 ( 0.000 -1.662 -3.415) 3.798 4.978 ( 0.000 -0.349 -3.211) 3.229 5.139 ( -0.000 -3.725 -2.444) 4.455 5.197 ( -0.000 -2.891 2.140) 3.597 5.262 ( 0.000 -2.200 -5.549) 5.969 5.692 ( 0.000 -4.063 -12.411) 13.059 5.872 ( 0.000 4.996 -10.069) 11.241 6.040 ( -0.000 -5.264 8.313) 9.840 6.372 ( -0.000 2.590 9.980) 10.311 6.569 ( -0.000 3.956 6.232) 7.382 7.339 ( -0.000 -9.054 0.918) 9.100 7.660 ( 0.000 -1.461 -8.769) 8.890 7.827 ( 0.000 6.417 -5.157) 8.233 7.863 ( -0.000 -3.766 8.378) 9.186 8.138 ( -0.000 0.665 6.433) 6.468 8.178 ( 0.000 0.081 -2.503) 2.504 8.244 ( -0.000 -1.231 -1.363) 1.837 8.350 ( 0.000 2.771 -0.255) 2.783 8.974 ( 0.000 21.949 -0.981) 21.971 9.354 ( -0.000 -18.211 -1.822) 18.302 9.743 ( 0.000 3.517 -17.505) 17.855 10.510 ( -0.000 2.731 12.603) 12.896 10.696 ( 0.000 -1.808 -3.247) 3.716 11.195 ( 0.000 5.067 1.491) 5.282 11.241 ( -0.000 -13.165 1.495) 13.249 11.497 ( 0.000 -0.051 -0.160) 0.168 11.620 ( 0.000 4.660 5.489) 7.201 11.855 ( 0.000 4.403 -11.396) 12.217 12.041 ( -0.000 7.494 12.187) 14.307 13.382 ( 0.000 2.229 -2.240) 3.160 13.613 ( 0.000 7.030 -2.668) 7.519 13.981 ( -0.000 -0.144 10.799) 10.800 14.004 ( -0.000 -3.174 7.525) 8.167 14.256 ( 0.000 3.298 -14.417) 14.789 15.167 ( 0.000 0.332 -10.676) 10.681 15.207 ( -0.000 -6.576 14.352) 15.787 15.944 ( -0.000 -6.204 10.163) 11.907 16.254 ( -0.000 0.851 9.649) 9.686 17.047 ( 0.000 -1.666 -17.427) 17.506 20.626 ( 0.000 0.620 0.010) 0.620 20.647 ( -0.000 0.392 3.003) 3.028 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 9.156 7.335 9.136) 14.870 1.673 ( 4.871 8.871 13.460) 16.840 1.931 ( -13.328 -1.680 -7.041) 15.166 2.122 ( -17.528 -1.589 -3.792) 18.004 2.228 ( 4.243 3.548 -5.548) 7.833 2.516 ( 5.888 4.990 0.444) 7.731 2.543 ( -0.373 0.311 0.746) 0.890 2.657 ( 3.024 1.519 -2.560) 4.243 2.694 ( 8.127 -3.419 -1.666) 8.973 2.857 ( 4.270 0.335 -3.459) 5.505 2.878 ( -2.087 -3.211 -2.843) 4.769 2.992 ( 3.130 -6.388 -2.767) 7.632 3.142 ( -2.646 -2.387 3.065) 4.700 3.233 ( 2.615 1.259 3.380) 4.455 3.371 ( -7.069 -4.945 0.294) 8.632 3.491 ( 2.632 15.546 15.807) 22.326 3.586 ( -3.265 -2.268 3.407) 5.236 3.681 ( 1.396 2.266 -6.475) 7.000 3.955 ( -22.597 0.516 -2.003) 22.692 4.253 ( -2.758 -4.372 10.787) 11.962 4.446 ( 7.979 2.307 -1.422) 8.426 4.524 ( 5.422 3.138 -2.307) 6.676 4.648 ( 6.966 5.643 -0.521) 8.980 4.764 ( 6.210 1.859 -4.471) 7.875 4.807 ( -2.684 -0.848 0.589) 2.876 4.929 ( 1.359 -0.521 1.266) 1.928 4.971 ( 4.472 -1.493 -2.080) 5.153 5.088 ( 0.037 -4.806 -2.026) 5.216 5.161 ( -1.993 -2.683 -2.433) 4.134 5.193 ( -0.917 -2.902 2.176) 3.742 5.533 ( 2.164 -3.372 -10.963) 11.672 5.806 ( 1.434 4.838 -8.577) 9.951 6.098 ( 0.072 -3.758 6.724) 7.704 6.463 ( -6.061 2.932 8.424) 10.784 6.717 ( 6.719 2.938 5.656) 9.261 7.220 ( -6.953 -9.083 0.199) 11.441 7.530 ( 1.239 -3.154 -9.928) 10.491 7.779 ( -0.907 4.292 -7.481) 8.672 7.955 ( 1.066 -1.680 7.152) 7.424 8.122 ( 0.163 0.093 -6.511) 6.513 8.144 ( -0.423 -1.049 -4.330) 4.476 8.266 ( -1.980 1.916 7.463) 7.956 8.449 ( 11.599 1.093 -0.828) 11.679 9.150 ( -8.077 -12.272 -1.126) 14.734 9.198 ( 3.378 20.942 3.610) 21.517 9.585 ( -3.639 1.932 -8.177) 9.157 10.611 ( 2.415 -7.726 6.397) 10.317 10.738 ( 5.605 7.748 -2.725) 9.943 11.123 ( -4.082 -8.689 -0.166) 9.601 11.213 ( -5.293 -2.227 6.862) 8.947 11.504 ( 1.447 -2.197 1.106) 2.854 11.690 ( -3.032 3.678 -1.972) 5.158 11.787 ( 2.045 6.847 -5.969) 9.311 12.235 ( -0.282 7.145 10.293) 12.533 13.364 ( 3.209 1.434 -6.668) 7.538 13.574 ( -0.574 4.160 -8.541) 9.518 13.980 ( -9.674 1.797 -1.162) 9.908 14.144 ( -1.196 -4.694 16.485) 17.182 14.277 ( 9.507 2.338 5.256) 11.112 14.965 ( -5.956 0.163 -11.786) 13.207 15.366 ( 1.417 -3.803 11.964) 12.633 15.834 ( -16.560 -0.303 7.318) 18.108 16.504 ( 16.557 -1.946 -5.489) 17.551 16.851 ( 1.340 -2.796 -5.522) 6.333 20.621 ( -0.445 -0.077 -0.823) 0.939 20.680 ( -0.202 0.230 2.086) 2.108 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -17.316 -1.612 -7.359) 18.884 1.760 ( -21.049 -2.329 -3.485) 21.462 1.892 ( 12.099 7.957 3.110) 14.811 2.003 ( 7.387 3.148 11.242) 13.815 2.276 ( 2.196 4.757 -1.517) 5.455 2.540 ( -1.850 -2.575 -1.720) 3.607 2.576 ( -0.855 -0.454 3.506) 3.637 2.677 ( 2.018 -1.071 -3.087) 3.841 2.731 ( 2.495 -6.897 -7.544) 10.522 2.816 ( 9.403 4.784 -0.972) 10.595 2.897 ( 9.026 -4.945 -0.396) 10.300 3.039 ( 3.649 4.412 0.540) 5.751 3.116 ( -10.447 -1.947 4.972) 11.732 3.172 ( -6.735 -2.820 -0.853) 7.351 3.267 ( -5.760 -3.470 -4.398) 8.035 3.388 ( -10.637 -0.424 -1.666) 10.775 3.693 ( -2.854 -3.066 4.000) 5.792 3.727 ( -3.756 4.648 -4.537) 7.503 3.897 ( 2.949 16.975 15.039) 22.869 4.257 ( -2.996 -7.258 4.293) 8.949 4.561 ( 6.805 1.816 -0.969) 7.110 4.602 ( 7.363 0.123 -1.808) 7.582 4.676 ( 1.477 0.736 -2.411) 2.922 4.759 ( -1.881 0.456 -3.582) 4.071 4.843 ( 3.245 1.377 1.181) 3.718 4.919 ( -4.594 -2.307 -0.206) 5.145 5.022 ( 1.485 -2.291 -1.210) 2.987 5.102 ( 11.189 2.365 1.502) 11.535 5.150 ( 0.015 -1.658 2.365) 2.888 5.197 ( 4.027 -3.374 2.128) 5.668 5.456 ( 5.718 -1.447 -7.014) 9.164 5.794 ( 3.346 3.464 -4.624) 6.677 6.132 ( -0.644 -2.466 3.533) 4.356 6.465 ( -7.707 1.818 4.861) 9.291 6.908 ( 8.969 2.080 3.551) 9.868 7.022 ( -12.401 -5.755 -0.044) 13.672 7.430 ( 2.454 -2.268 -6.556) 7.359 7.714 ( -1.184 2.522 -4.992) 5.717 8.007 ( -0.066 -1.247 1.382) 1.863 8.048 ( -0.178 -0.031 -5.187) 5.190 8.085 ( 0.155 -0.369 -2.464) 2.496 8.322 ( -3.616 1.283 5.094) 6.377 8.666 ( 19.894 -0.195 -0.334) 19.897 8.916 ( -12.516 -5.892 -0.892) 13.862 9.454 ( 5.274 14.222 3.132) 15.488 9.478 ( -4.653 0.273 -1.756) 4.981 10.665 ( 4.616 -2.709 2.243) 5.803 10.855 ( 8.077 3.850 -1.503) 9.073 10.988 ( -4.407 -7.855 -0.894) 9.051 11.199 ( -8.833 -2.145 9.965) 13.488 11.492 ( -1.784 -2.749 -2.526) 4.137 11.608 ( -0.843 4.626 -6.706) 8.190 11.831 ( -0.001 3.439 0.860) 3.545 12.383 ( -1.229 4.477 7.724) 9.011 13.336 ( 2.172 0.186 -5.516) 5.931 13.486 ( -2.865 1.335 -5.324) 6.192 13.815 ( -8.704 1.552 -5.355) 10.336 14.293 ( -0.514 -5.526 16.231) 17.154 14.510 ( 8.317 1.661 7.559) 11.360 14.760 ( -3.450 2.685 -11.807) 12.591 15.360 ( -11.892 -4.819 4.296) 13.531 15.827 ( -3.940 7.625 11.452) 14.311 16.350 ( -1.057 -8.563 -18.916) 20.790 17.037 ( 16.016 0.725 5.349) 16.901 20.597 ( -1.093 -0.271 -0.918) 1.453 20.691 ( -1.005 0.040 0.900) 1.350 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -20.735 0.000 0.000) 20.735 1.401 ( -24.293 0.000 0.000) 24.293 2.144 ( 14.963 -0.000 -0.000) 14.963 2.212 ( 8.095 -0.000 -0.000) 8.095 2.312 ( 1.342 -0.000 -0.000) 1.342 2.426 ( -9.733 0.000 0.000) 9.733 2.485 ( -15.715 0.000 0.000) 15.715 2.678 ( -0.453 0.000 0.000) 0.453 2.714 ( 4.665 -0.000 -0.000) 4.665 2.742 ( -18.427 0.000 0.000) 18.427 2.999 ( 4.785 -0.000 -0.000) 4.785 3.004 ( 4.383 -0.000 -0.000) 4.383 3.138 ( -0.893 0.000 0.000) 0.893 3.142 ( 5.702 -0.000 -0.000) 5.702 3.177 ( 7.338 -0.000 -0.000) 7.338 3.341 ( -1.875 0.000 0.000) 1.875 3.619 ( -5.202 0.000 0.000) 5.202 3.746 ( 2.243 -0.000 -0.000) 2.243 4.087 ( -3.434 0.000 0.000) 3.434 4.226 ( 4.236 -0.000 -0.000) 4.236 4.586 ( -4.626 0.000 0.000) 4.626 4.614 ( 0.860 -0.000 -0.000) 0.860 4.693 ( -3.023 0.000 0.000) 3.023 4.811 ( -6.257 0.000 0.000) 6.257 4.819 ( 14.575 -0.000 -0.000) 14.575 4.930 ( 6.370 -0.000 -0.000) 6.370 5.025 ( 0.864 -0.000 -0.000) 0.864 5.144 ( -0.221 0.000 0.000) 0.221 5.194 ( 1.655 -0.000 -0.000) 1.655 5.365 ( 12.839 -0.000 -0.000) 12.839 5.516 ( 9.547 -0.000 -0.000) 9.547 5.838 ( 4.357 -0.000 -0.000) 4.357 6.129 ( -0.848 0.000 0.000) 0.848 6.393 ( -7.560 0.000 0.000) 7.560 6.798 ( -15.814 0.000 0.000) 15.814 7.069 ( 9.688 -0.000 -0.000) 9.688 7.420 ( 3.179 -0.000 -0.000) 3.179 7.673 ( -1.972 0.000 0.000) 1.972 7.986 ( -0.905 0.000 0.000) 0.905 8.013 ( -0.377 0.000 0.000) 0.377 8.079 ( 0.196 -0.000 -0.000) 0.196 8.295 ( -5.491 0.000 0.000) 5.491 8.703 ( -13.252 0.000 0.000) 13.252 8.979 ( 24.639 -0.000 -0.000) 24.639 9.411 ( -4.011 0.000 0.000) 4.011 9.608 ( 5.329 -0.000 -0.000) 5.329 10.763 ( 6.397 -0.000 -0.000) 6.397 10.833 ( -6.974 0.000 0.000) 6.974 11.021 ( 11.764 -0.000 -0.000) 11.764 11.133 ( -10.290 0.000 0.000) 10.290 11.382 ( -5.707 0.000 0.000) 5.707 11.597 ( 0.439 -0.000 -0.000) 0.439 11.848 ( -0.389 0.000 0.000) 0.389 12.431 ( -2.483 0.000 0.000) 2.483 13.302 ( -1.444 0.000 0.000) 1.444 13.404 ( -4.461 0.000 0.000) 4.461 13.657 ( -9.228 0.000 0.000) 9.228 14.387 ( 1.553 -0.000 -0.000) 1.553 14.668 ( -0.583 0.000 0.000) 0.583 14.683 ( 7.786 -0.000 -0.000) 7.786 15.175 ( -11.905 0.000 0.000) 11.905 15.985 ( -2.987 0.000 0.000) 2.987 16.063 ( -4.008 0.000 0.000) 4.008 17.306 ( 16.371 -0.000 -0.000) 16.371 20.571 ( -1.429 0.000 0.000) 1.429 20.674 ( -2.067 0.000 0.000) 2.067 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( -0.000 2.724 3.939) 4.789 1.846 ( 0.000 7.953 7.806) 11.143 1.988 ( -0.000 -3.411 -1.731) 3.825 2.158 ( 0.000 6.402 -3.706) 7.397 2.294 ( -0.000 0.440 1.207) 1.284 2.420 ( 0.000 3.148 -0.495) 3.187 2.545 ( 0.000 1.800 -1.620) 2.422 2.552 ( -0.000 -2.859 -3.056) 4.185 2.649 ( -0.000 -1.198 0.380) 1.257 2.729 ( -0.000 -10.104 -8.743) 13.361 2.832 ( -0.000 -0.806 -0.531) 0.965 2.943 ( 0.000 0.784 0.683) 1.040 3.147 ( -0.000 -4.334 0.020) 4.334 3.205 ( 0.000 1.081 -0.684) 1.280 3.422 ( -0.000 -2.468 0.083) 2.470 3.588 ( -0.000 -0.548 0.817) 0.984 3.678 ( 0.000 1.773 -0.084) 1.775 3.853 ( 0.000 19.448 18.497) 26.839 4.208 ( 0.000 0.078 -0.168) 0.185 4.319 ( 0.000 1.136 -0.910) 1.455 4.326 ( -0.000 -9.559 4.424) 10.533 4.474 ( 0.000 0.868 -1.915) 2.102 4.616 ( 0.000 5.820 1.587) 6.033 4.662 ( 0.000 1.111 -6.124) 6.224 4.842 ( -0.000 -3.177 -0.617) 3.237 4.873 ( -0.000 -0.129 0.515) 0.531 4.956 ( -0.000 0.919 1.822) 2.041 5.011 ( -0.000 -4.704 -4.431) 6.463 5.123 ( 0.000 -1.044 -1.886) 2.155 5.197 ( -0.000 -2.136 0.824) 2.290 5.398 ( 0.000 -2.321 -5.346) 5.828 5.742 ( 0.000 3.070 -5.225) 6.060 6.145 ( -0.000 -1.838 4.158) 4.546 6.645 ( -0.000 2.645 6.894) 7.385 6.713 ( -0.000 1.175 2.224) 2.515 7.204 ( -0.000 -6.154 -0.297) 6.161 7.393 ( 0.000 -2.617 -6.785) 7.272 7.729 ( 0.000 2.162 -5.308) 5.732 8.012 ( -0.000 -0.538 3.428) 3.470 8.044 ( 0.000 0.030 -4.591) 4.591 8.083 ( 0.000 -0.866 -3.903) 3.998 8.367 ( 0.000 1.060 -0.642) 1.239 8.372 ( -0.000 1.332 4.836) 5.017 9.124 ( -0.000 -6.571 -0.297) 6.578 9.378 ( 0.000 14.460 4.345) 15.099 9.558 ( 0.000 1.520 -3.409) 3.732 10.531 ( -0.000 -7.841 0.760) 7.878 10.736 ( 0.000 1.891 -1.776) 2.594 11.137 ( -0.000 -3.748 3.232) 4.949 11.266 ( 0.000 1.519 0.242) 1.538 11.510 ( -0.000 -5.867 5.320) 7.920 11.687 ( 0.000 6.753 -9.711) 11.828 11.794 ( 0.000 2.507 2.715) 3.695 12.393 ( 0.000 5.401 6.535) 8.478 13.287 ( 0.000 0.879 -4.148) 4.240 13.524 ( 0.000 2.217 -4.790) 5.278 13.980 ( 0.000 1.059 -8.380) 8.447 14.327 ( -0.000 -4.144 18.342) 18.805 14.338 ( -0.000 0.484 9.722) 9.734 14.820 ( 0.000 1.106 -16.614) 16.651 15.550 ( -0.000 0.651 17.887) 17.899 16.054 ( -0.000 -2.691 4.262) 5.040 16.207 ( 0.000 -0.319 -16.528) 16.531 16.779 ( -0.000 -1.809 0.769) 1.966 20.613 ( 0.000 -0.277 -0.687) 0.740 20.703 ( -0.000 0.125 1.135) 1.142 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( -1.793 0.000 0.000) 1.793 1.835 ( -4.872 0.000 0.000) 4.872 2.005 ( 4.527 -0.000 -0.000) 4.527 2.034 ( -18.223 0.000 0.000) 18.223 2.276 ( 1.223 -0.000 -0.000) 1.223 2.544 ( 6.532 -0.000 -0.000) 6.532 2.565 ( 3.703 -0.000 -0.000) 3.703 2.569 ( -4.043 0.000 0.000) 4.043 2.647 ( 15.711 -0.000 -0.000) 15.711 2.667 ( 0.925 -0.000 -0.000) 0.925 2.798 ( -1.386 0.000 0.000) 1.386 3.000 ( 5.367 -0.000 -0.000) 5.367 3.127 ( 0.055 -0.000 -0.000) 0.055 3.226 ( 2.061 -0.000 -0.000) 2.061 3.340 ( -8.431 0.000 0.000) 8.431 3.607 ( -13.034 0.000 0.000) 13.034 3.637 ( 4.945 -0.000 -0.000) 4.945 3.939 ( -21.937 0.000 0.000) 21.937 4.142 ( 1.481 -0.000 -0.000) 1.481 4.204 ( -3.591 0.000 0.000) 3.591 4.448 ( 9.449 -0.000 -0.000) 9.449 4.495 ( 4.042 -0.000 -0.000) 4.042 4.637 ( 1.614 -0.000 -0.000) 1.614 4.791 ( -3.080 0.000 0.000) 3.080 4.797 ( 10.752 -0.000 -0.000) 10.752 4.931 ( 8.282 -0.000 -0.000) 8.282 4.937 ( -1.241 0.000 0.000) 1.241 4.988 ( 1.600 -0.000 -0.000) 1.600 5.127 ( 2.506 -0.000 -0.000) 2.506 5.185 ( -0.798 0.000 0.000) 0.798 5.362 ( 1.161 -0.000 -0.000) 1.161 5.738 ( 2.129 -0.000 -0.000) 2.129 6.157 ( -0.794 0.000 0.000) 0.794 6.611 ( -7.529 0.000 0.000) 7.529 6.822 ( 7.802 -0.000 -0.000) 7.802 7.130 ( -6.496 0.000 0.000) 6.496 7.348 ( 1.477 -0.000 -0.000) 1.477 7.702 ( -0.349 0.000 0.000) 0.349 8.002 ( -0.174 0.000 0.000) 0.174 8.032 ( -0.913 0.000 0.000) 0.913 8.065 ( 0.835 -0.000 -0.000) 0.835 8.396 ( -1.685 0.000 0.000) 1.685 8.443 ( 10.904 -0.000 -0.000) 10.904 9.037 ( -8.135 0.000 0.000) 8.135 9.487 ( 2.408 -0.000 -0.000) 2.408 9.521 ( -3.049 0.000 0.000) 3.049 10.552 ( 6.789 -0.000 -0.000) 6.789 10.762 ( 5.115 -0.000 -0.000) 5.115 11.072 ( -8.346 0.000 0.000) 8.346 11.303 ( 1.255 -0.000 -0.000) 1.255 11.504 ( -2.543 0.000 0.000) 2.543 11.613 ( -3.852 0.000 0.000) 3.852 11.838 ( 1.677 -0.000 -0.000) 1.677 12.458 ( -0.069 0.000 0.000) 0.069 13.277 ( 1.682 -0.000 -0.000) 1.682 13.493 ( -1.586 0.000 0.000) 1.586 13.887 ( -5.766 0.000 0.000) 5.766 14.399 ( -0.721 0.000 0.000) 0.721 14.486 ( 4.551 -0.000 -0.000) 4.551 14.684 ( -0.493 0.000 0.000) 0.493 15.586 ( -14.462 0.000 0.000) 14.462 16.044 ( -1.104 0.000 0.000) 1.104 16.099 ( 2.253 -0.000 -0.000) 2.253 16.870 ( 11.541 -0.000 -0.000) 11.541 20.603 ( -0.667 0.000 0.000) 0.667 20.707 ( -0.432 0.000 0.000) 0.432 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -0.000 0.000 24.501) 24.501 0.902 ( -0.000 0.000 24.501) 24.501 1.675 ( -0.000 0.000 40.447) 40.447 2.296 ( 0.000 -0.000 -0.493) 0.493 2.296 ( 0.000 -0.000 -0.493) 0.493 2.369 ( -0.000 0.000 0.999) 0.999 2.426 ( 0.000 -0.000 -13.665) 13.665 2.683 ( -0.000 0.000 6.243) 6.243 2.754 ( 0.000 -0.000 -9.926) 9.926 2.754 ( 0.000 -0.000 -9.926) 9.926 2.846 ( 0.000 -0.000 -2.267) 2.267 2.846 ( 0.000 -0.000 -2.267) 2.267 3.149 ( -0.000 0.000 10.127) 10.127 3.362 ( -0.000 -0.000 -0.179) 0.179 3.362 ( 0.000 0.000 -0.179) 0.179 3.643 ( 0.000 -0.000 -1.572) 1.572 3.643 ( 0.000 -0.000 -1.572) 1.572 3.913 ( 0.000 -0.000 -17.916) 17.916 4.160 ( -0.000 0.000 10.762) 10.762 4.231 ( -0.000 0.000 1.317) 1.317 4.231 ( 0.000 0.000 1.317) 1.317 4.384 ( 0.000 -0.000 -0.344) 0.344 4.560 ( -0.000 0.000 1.523) 1.523 4.571 ( -0.000 -0.000 0.946) 0.946 4.571 ( 0.000 0.000 0.946) 0.946 5.026 ( 0.000 -0.000 -3.714) 3.714 5.026 ( 0.000 -0.000 -3.714) 3.714 5.223 ( 0.000 -0.000 -0.758) 0.758 5.223 ( 0.000 -0.000 -0.758) 0.758 5.360 ( 0.000 -0.000 -8.186) 8.186 5.890 ( 0.000 -0.000 -8.556) 8.556 5.890 ( 0.000 -0.000 -8.556) 8.556 6.159 ( -0.000 0.000 4.105) 4.105 6.159 ( -0.000 0.000 4.105) 4.105 6.406 ( -0.000 0.000 13.089) 13.089 7.487 ( -0.000 0.000 3.048) 3.048 7.688 ( -0.000 0.000 3.176) 3.176 7.688 ( -0.000 0.000 3.176) 3.176 7.997 ( -0.000 -0.000 0.441) 0.441 7.997 ( 0.000 0.000 0.441) 0.441 8.177 ( -0.000 0.000 3.164) 3.164 8.317 ( -0.000 -0.000 3.019) 3.019 8.317 ( -0.000 0.000 3.019) 3.019 8.507 ( 0.000 -0.000 -10.740) 10.740 9.934 ( 0.000 -0.000 -24.154) 24.154 10.025 ( 0.000 -0.000 0.523) 0.523 10.025 ( 0.000 0.000 0.523) 0.523 10.936 ( -0.000 -0.000 2.926) 2.926 10.936 ( -0.000 0.000 2.926) 2.926 11.409 ( -0.000 0.000 3.930) 3.930 11.463 ( -0.000 -0.000 1.430) 1.430 11.463 ( -0.000 0.000 1.430) 1.430 11.746 ( -0.000 0.000 15.976) 15.976 11.967 ( 0.000 -0.000 -10.010) 10.010 13.342 ( -0.000 0.000 9.952) 9.952 13.342 ( -0.000 0.000 9.952) 9.952 14.044 ( 0.000 -0.000 -8.836) 8.836 14.044 ( 0.000 -0.000 -8.836) 8.836 14.354 ( 0.000 -0.000 -13.255) 13.255 15.242 ( -0.000 0.000 2.815) 2.815 15.242 ( -0.000 0.000 2.815) 2.815 16.087 ( -0.000 -0.000 11.891) 11.891 16.087 ( -0.000 0.000 11.891) 11.891 17.134 ( 0.000 -0.000 -15.614) 15.614 20.596 ( -0.000 0.000 1.735) 1.735 20.598 ( -0.000 0.000 3.557) 3.557 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 4.261 2.460 19.551) 20.161 1.281 ( 7.178 4.144 23.380) 24.806 2.142 ( 4.774 2.756 17.996) 18.822 2.183 ( -6.791 -3.921 -11.328) 13.777 2.227 ( -6.283 -3.628 0.697) 7.288 2.319 ( 1.544 0.891 -5.481) 5.763 2.517 ( 9.934 5.735 10.103) 15.286 2.615 ( 0.882 0.509 -6.330) 6.411 2.623 ( -2.725 -1.573 -1.025) 3.309 2.806 ( 4.747 2.740 -3.797) 6.668 2.853 ( 3.486 2.012 5.023) 6.437 2.886 ( 5.115 2.953 -2.553) 6.435 3.227 ( -4.969 -2.869 8.650) 10.379 3.313 ( -3.647 -2.105 -4.489) 6.155 3.329 ( -1.812 -1.046 -1.069) 2.350 3.601 ( -2.366 -1.366 -0.388) 2.759 3.604 ( -2.308 -1.332 -1.452) 3.034 3.718 ( 2.641 1.525 -15.136) 15.440 4.082 ( -14.748 -8.515 0.051) 17.029 4.225 ( -4.955 -2.861 12.973) 14.178 4.372 ( 7.884 4.552 0.497) 9.117 4.397 ( 3.520 2.032 -2.313) 4.676 4.537 ( 1.484 0.857 -1.080) 2.025 4.687 ( 5.884 3.397 4.853) 8.349 4.724 ( 10.267 5.928 -3.868) 12.470 4.961 ( -1.699 -0.981 -3.258) 3.803 5.002 ( 1.704 0.984 -2.844) 3.458 5.193 ( -1.142 -0.660 -0.651) 1.471 5.218 ( -0.696 -0.402 0.142) 0.816 5.260 ( -0.694 -0.400 -7.036) 7.082 5.755 ( 0.197 0.114 -13.249) 13.250 5.793 ( 1.868 1.078 -9.984) 10.214 6.154 ( -3.142 -1.814 6.654) 7.579 6.272 ( 0.331 0.191 6.752) 6.763 6.574 ( 1.264 0.730 12.903) 12.986 7.463 ( -6.802 -3.927 2.968) 8.396 7.696 ( 0.997 0.576 -3.284) 3.480 7.708 ( 2.914 1.682 -6.117) 6.981 7.959 ( -4.021 -2.321 6.912) 8.326 8.097 ( 1.661 0.959 6.550) 6.825 8.183 ( 0.040 0.023 -2.203) 2.204 8.240 ( -3.794 -2.191 -1.751) 4.718 8.471 ( 7.633 4.407 6.925) 11.209 8.535 ( 11.885 6.862 -8.571) 16.180 9.686 ( -18.397 -10.621 -3.280) 21.495 9.689 ( -0.764 -0.441 -15.343) 15.368 10.312 ( 12.305 7.104 3.629) 14.665 10.863 ( -3.647 -2.106 1.172) 4.372 11.049 ( 0.595 0.344 4.561) 4.612 11.416 ( -5.221 -3.014 4.170) 7.330 11.487 ( 1.626 0.939 2.000) 2.743 11.536 ( 4.255 2.457 1.714) 5.204 11.818 ( -1.020 -0.589 -12.561) 12.616 11.941 ( 2.138 1.235 12.937) 13.171 13.409 ( 2.115 1.221 0.812) 2.574 13.473 ( 3.575 2.064 -0.493) 4.158 13.969 ( -4.989 -2.880 4.783) 7.487 14.043 ( -0.715 -0.413 8.801) 8.840 14.229 ( 3.965 2.289 -10.632) 11.576 15.143 ( -7.225 -4.172 -3.894) 9.207 15.320 ( 3.915 2.260 3.108) 5.486 15.922 ( -19.592 -11.312 10.226) 24.827 16.442 ( 12.406 7.162 12.135) 18.774 16.981 ( 4.071 2.351 -20.777) 21.303 20.617 ( 0.161 0.093 1.028) 1.045 20.641 ( 0.160 0.092 3.144) 3.149 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 9.674 5.585 12.767) 16.964 1.691 ( 8.276 4.778 19.467) 21.686 1.852 ( -12.844 -7.415 -11.518) 18.778 1.978 ( -13.684 -7.900 -4.106) 16.325 2.286 ( 1.740 1.005 -3.402) 3.951 2.379 ( 4.715 2.722 4.429) 7.019 2.599 ( 1.076 0.621 3.296) 3.522 2.650 ( 6.368 3.677 -2.572) 7.790 2.781 ( 2.756 1.591 1.834) 3.673 2.837 ( 5.778 3.336 -3.448) 7.511 2.952 ( 4.658 2.689 -2.889) 6.106 3.127 ( -7.462 -4.308 -6.630) 10.872 3.154 ( 9.699 5.600 16.092) 19.605 3.178 ( -6.666 -3.849 3.334) 8.388 3.308 ( 2.265 1.308 3.832) 4.639 3.486 ( -5.398 -3.117 -7.389) 9.667 3.555 ( -2.202 -1.271 -0.264) 2.556 3.696 ( 4.335 2.503 -3.392) 6.047 3.705 ( -21.499 -12.412 -1.739) 24.885 4.282 ( -4.964 -2.866 11.501) 12.850 4.478 ( 7.662 4.424 -1.342) 8.948 4.511 ( 6.689 3.862 -0.777) 7.763 4.602 ( 5.685 3.282 -0.859) 6.621 4.780 ( 3.016 1.741 -6.557) 7.425 4.814 ( 2.067 1.193 1.896) 3.048 4.930 ( 0.816 0.471 -0.602) 1.118 5.039 ( 4.466 2.578 -0.207) 5.161 5.156 ( -2.612 -1.508 -4.912) 5.764 5.197 ( 1.596 0.921 2.016) 2.731 5.202 ( -2.215 -1.279 1.307) 2.872 5.609 ( 1.862 1.075 -13.131) 13.306 5.732 ( 3.550 2.050 -8.047) 9.031 6.184 ( -1.700 -0.982 4.972) 5.346 6.329 ( -2.706 -1.562 6.718) 7.409 6.764 ( 4.000 2.309 10.680) 11.636 7.307 ( -13.047 -7.533 2.223) 15.228 7.633 ( 0.268 0.154 -9.860) 9.865 7.660 ( 1.231 0.711 -5.530) 5.710 8.012 ( -0.559 -0.323 6.935) 6.965 8.126 ( -0.031 -0.018 -6.299) 6.299 8.151 ( -1.216 -0.702 -5.122) 5.311 8.199 ( -0.651 -0.376 7.744) 7.780 8.711 ( 16.031 9.255 -5.934) 19.439 8.757 ( 11.363 6.561 11.061) 17.162 9.293 ( -17.996 -10.390 -4.938) 21.358 9.534 ( -2.503 -1.445 -5.880) 6.552 10.542 ( 5.020 2.898 6.457) 8.677 10.841 ( 3.289 1.899 -3.234) 4.988 11.081 ( -3.237 -1.869 5.257) 6.450 11.336 ( -9.038 -5.218 5.408) 11.755 11.569 ( 3.886 2.243 2.765) 5.270 11.613 ( -0.188 -0.108 1.770) 1.784 11.647 ( 1.619 0.935 -14.344) 14.465 12.127 ( 2.599 1.501 10.662) 11.076 13.436 ( 3.347 1.933 -4.781) 6.148 13.460 ( 1.545 0.892 -7.488) 7.697 13.881 ( -6.989 -4.035 -1.219) 8.162 14.205 ( -2.161 -1.248 21.036) 21.183 14.321 ( 7.254 4.188 5.703) 10.134 14.921 ( -7.363 -4.251 -9.169) 12.504 15.460 ( 5.541 3.199 5.341) 8.334 15.657 ( -18.381 -10.612 5.130) 21.836 16.756 ( -0.590 -0.340 -22.000) 22.011 16.815 ( 13.601 7.853 9.241) 18.223 20.618 ( -0.600 -0.346 -0.243) 0.734 20.674 ( -0.161 -0.093 2.073) 2.081 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -16.401 -9.469 -7.968) 20.546 1.616 ( -18.099 -10.449 -3.330) 21.162 1.861 ( 12.722 7.345 6.578) 16.096 2.032 ( 6.085 3.513 12.977) 14.757 2.321 ( 2.601 1.502 1.893) 3.551 2.483 ( 2.455 1.417 4.001) 4.903 2.654 ( -4.073 -2.352 2.713) 5.430 2.700 ( 0.146 0.084 -5.286) 5.289 2.832 ( 7.416 4.282 -0.605) 8.585 2.865 ( -10.314 -5.955 -1.272) 11.977 2.923 ( 7.738 4.468 -3.858) 9.732 2.997 ( -1.002 -0.579 -2.018) 2.326 3.025 ( -19.444 -11.226 -4.774) 22.954 3.234 ( 3.536 2.041 -4.047) 5.749 3.246 ( -1.543 -0.891 2.107) 2.759 3.442 ( -6.332 -3.656 -1.917) 7.559 3.514 ( -0.755 -0.436 -1.420) 1.666 3.678 ( 11.847 6.840 15.353) 20.564 3.747 ( 1.971 1.138 0.606) 2.355 4.312 ( -4.002 -2.311 7.750) 9.024 4.589 ( 2.406 1.389 -0.256) 2.790 4.604 ( 2.585 1.493 -1.652) 3.412 4.699 ( 9.370 5.410 -1.548) 10.930 4.743 ( 0.420 0.243 -4.072) 4.100 4.862 ( 3.854 2.225 0.549) 4.484 4.894 ( -4.148 -2.395 -2.429) 5.371 5.081 ( 0.124 0.072 -2.932) 2.936 5.107 ( 2.523 1.456 -0.770) 3.013 5.172 ( -2.226 -1.285 1.605) 3.030 5.319 ( 6.213 3.587 4.876) 8.675 5.540 ( 5.659 3.267 -9.140) 11.235 5.746 ( 5.032 2.905 -2.661) 6.391 6.192 ( -1.353 -0.781 0.629) 1.684 6.336 ( -4.157 -2.400 5.004) 6.934 6.968 ( 6.223 3.593 7.020) 10.046 7.047 ( -16.743 -9.667 1.525) 19.393 7.523 ( -0.163 -0.094 -7.290) 7.292 7.625 ( 0.909 0.525 -3.203) 3.371 8.041 ( -0.628 -0.363 -5.914) 5.958 8.047 ( -0.552 -0.319 -1.314) 1.461 8.098 ( 0.182 0.105 -0.591) 0.628 8.251 ( -2.941 -1.698 6.080) 6.964 8.916 ( -11.944 -6.896 -6.225) 15.131 8.975 ( 15.533 8.968 -4.779) 18.562 9.139 ( 12.707 7.337 13.571) 19.986 9.449 ( -3.287 -1.898 1.042) 3.936 10.627 ( -3.416 -1.972 6.443) 7.555 10.932 ( 11.733 6.774 -5.768) 14.725 11.052 ( -4.173 -2.409 0.719) 4.872 11.232 ( -9.926 -5.731 7.651) 13.781 11.461 ( -2.501 -1.444 -10.741) 11.122 11.647 ( -0.791 -0.456 1.485) 1.743 11.681 ( 4.544 2.623 2.198) 5.689 12.285 ( 1.584 0.914 8.659) 8.850 13.389 ( -0.416 -0.240 -5.315) 5.337 13.414 ( -0.069 -0.040 -4.317) 4.318 13.720 ( -6.824 -3.940 -3.033) 8.443 14.417 ( -4.631 -2.674 21.070) 21.738 14.542 ( 6.940 4.007 7.326) 10.857 14.698 ( -1.933 -1.116 -9.529) 9.787 15.370 ( -14.823 -8.558 -1.092) 17.150 15.638 ( 5.021 2.899 7.121) 9.183 16.451 ( -4.406 -2.544 -20.380) 21.005 17.156 ( 13.637 7.873 5.077) 16.545 20.593 ( -1.275 -0.736 -0.792) 1.672 20.681 ( -1.058 -0.611 0.874) 1.502 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -18.528 -10.697 1.197) 21.428 1.217 ( -21.178 -12.227 -0.608) 24.461 2.165 ( -19.770 -11.414 1.820) 22.901 2.169 ( 14.072 8.125 2.129) 16.388 2.249 ( -6.143 -3.547 1.636) 7.280 2.499 ( -3.733 -2.155 6.404) 7.720 2.537 ( -6.344 -3.663 -0.127) 7.327 2.604 ( 2.284 1.319 6.573) 7.082 2.664 ( -8.948 -5.166 -5.939) 11.917 2.781 ( 0.309 0.179 -0.895) 0.964 2.927 ( 2.818 1.627 -2.578) 4.151 3.032 ( 4.455 2.572 -2.984) 5.947 3.092 ( 13.871 8.009 -2.757) 16.253 3.220 ( -3.501 -2.021 1.509) 4.315 3.330 ( -3.866 -2.232 -0.010) 4.464 3.361 ( 8.587 4.958 -0.360) 9.922 3.491 ( 0.663 0.383 -2.302) 2.425 3.778 ( -0.169 -0.098 1.928) 1.938 3.977 ( 5.133 2.964 7.373) 9.460 4.330 ( -0.576 -0.333 2.338) 2.430 4.516 ( -4.672 -2.697 -5.018) 7.368 4.604 ( -1.359 -0.785 1.564) 2.216 4.680 ( -4.960 -2.864 -0.779) 5.780 4.773 ( -3.389 -1.956 -3.272) 5.100 4.912 ( 8.873 5.123 1.341) 10.333 4.987 ( 10.768 6.217 -0.160) 12.435 5.049 ( 0.410 0.237 -2.605) 2.648 5.123 ( 2.572 1.485 -3.961) 4.951 5.178 ( 1.084 0.626 0.172) 1.263 5.492 ( 6.434 3.714 2.125) 7.727 5.605 ( 8.247 4.761 -2.295) 9.795 5.849 ( 4.796 2.769 3.595) 6.602 6.144 ( -1.097 -0.633 -4.546) 4.720 6.292 ( -4.424 -2.554 1.171) 5.241 6.744 ( -16.934 -9.777 0.984) 19.578 7.154 ( 7.091 4.094 3.196) 8.790 7.476 ( 0.912 0.526 -1.504) 1.836 7.622 ( -0.490 -0.283 1.959) 2.039 7.983 ( -1.388 -0.801 0.346) 1.639 8.017 ( -0.130 -0.075 -1.225) 1.235 8.091 ( -0.402 -0.232 -1.380) 1.456 8.232 ( -4.446 -2.567 2.446) 5.686 8.614 ( -11.474 -6.624 -4.318) 13.935 9.248 ( 19.128 11.043 -7.444) 23.307 9.345 ( -1.547 -0.893 -0.368) 1.824 9.594 ( 7.489 4.324 17.533) 19.549 10.628 ( -1.491 -0.861 3.677) 4.060 10.915 ( -3.386 -1.955 -12.953) 13.530 11.100 ( 11.955 6.902 -4.013) 14.376 11.159 ( -7.898 -4.560 7.367) 11.723 11.327 ( -4.405 -2.543 1.336) 5.259 11.635 ( -4.297 -2.481 4.594) 6.762 11.775 ( 4.328 2.498 -1.014) 5.099 12.366 ( -0.979 -0.565 1.777) 2.107 13.323 ( -2.152 -1.242 -1.948) 3.157 13.327 ( -5.262 -3.038 -1.320) 6.218 13.595 ( -6.726 -3.883 6.569) 10.172 14.409 ( -0.361 -0.208 -8.482) 8.492 14.728 ( 6.363 3.674 2.360) 7.718 14.746 ( -1.377 -0.795 14.270) 14.359 15.101 ( -9.197 -5.310 -4.021) 11.355 15.796 ( 2.601 1.501 6.772) 7.408 16.129 ( -5.712 -3.298 -16.553) 17.819 17.433 ( 12.632 7.293 -0.169) 14.587 20.561 ( -1.356 -0.783 -0.047) 1.567 20.656 ( -2.110 -1.218 0.149) 2.441 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -18.419 -10.634 11.758) 24.302 0.855 ( -20.255 -11.694 6.938) 24.396 1.604 ( -35.369 -20.420 14.378) 43.297 2.304 ( 1.557 0.899 1.303) 2.221 2.385 ( 3.952 2.282 -5.223) 6.935 2.442 ( 1.876 1.083 2.819) 3.555 2.470 ( -6.893 -3.980 -0.661) 7.987 2.547 ( 1.074 0.620 1.149) 1.690 2.754 ( 3.951 2.281 7.439) 8.727 2.810 ( 1.795 1.037 1.086) 2.340 2.899 ( 0.324 0.187 -6.579) 6.590 3.025 ( 0.241 0.139 -6.599) 6.605 3.157 ( -3.539 -2.043 -0.370) 4.103 3.282 ( 7.710 4.451 -2.764) 9.321 3.315 ( 0.309 0.178 3.281) 3.301 3.501 ( 3.974 2.294 -0.914) 4.679 3.514 ( 7.636 4.409 -0.509) 8.832 3.802 ( -0.846 -0.489 5.192) 5.283 4.075 ( 1.173 0.677 1.389) 1.940 4.323 ( 0.846 0.489 -5.038) 5.131 4.365 ( -4.545 -2.624 -4.533) 6.935 4.538 ( -6.418 -3.706 -0.240) 7.415 4.611 ( -2.350 -1.357 2.292) 3.553 4.680 ( -4.337 -2.504 -1.216) 5.153 5.016 ( 3.660 2.113 -0.562) 4.263 5.062 ( 2.443 1.410 -0.743) 2.917 5.094 ( 2.515 1.452 -8.347) 8.838 5.193 ( 1.572 0.907 -1.659) 2.459 5.242 ( 12.698 7.331 -1.069) 14.701 5.531 ( -0.145 -0.083 -9.792) 9.793 5.766 ( 7.556 4.363 3.423) 9.373 5.965 ( 0.216 0.125 5.553) 5.559 6.067 ( 1.190 0.687 -6.457) 6.601 6.222 ( -1.418 -0.819 -2.223) 2.761 6.465 ( -13.527 -7.810 0.725) 15.636 7.304 ( 6.220 3.591 1.212) 7.283 7.516 ( 1.273 0.735 4.308) 4.552 7.644 ( -2.826 -1.632 6.445) 7.224 8.001 ( 0.701 0.405 -3.686) 3.774 8.025 ( 0.052 0.030 9.661) 9.661 8.075 ( -0.482 -0.278 2.056) 2.130 8.157 ( -4.133 -2.386 -0.788) 4.837 8.399 ( -7.089 -4.093 -2.353) 8.517 9.235 ( -6.167 -3.560 -8.472) 11.067 9.500 ( 17.812 10.284 -7.451) 21.875 9.896 ( 1.176 0.679 19.087) 19.135 10.626 ( -2.862 -1.652 -24.192) 24.417 10.703 ( 5.328 3.076 2.751) 6.739 11.101 ( -6.129 -3.539 4.238) 8.249 11.265 ( 9.424 5.441 -2.161) 11.094 11.344 ( -3.010 -1.738 12.001) 12.494 11.602 ( -6.638 -3.833 7.361) 10.628 11.779 ( 0.855 0.494 -10.617) 10.662 12.229 ( -6.408 -3.700 -11.557) 13.723 13.223 ( -6.074 -3.507 3.400) 7.794 13.273 ( -4.652 -2.686 5.197) 7.474 13.733 ( 2.607 1.505 25.332) 25.510 14.309 ( 4.362 2.518 -14.864) 15.694 14.715 ( -6.748 -3.896 -5.493) 9.533 14.831 ( 5.035 2.907 -1.445) 5.991 15.079 ( -0.882 -0.509 13.122) 13.161 15.880 ( -3.061 -1.767 -9.343) 9.989 15.892 ( -0.197 -0.114 6.249) 6.253 17.585 ( 7.860 4.538 -9.310) 13.002 20.548 ( -0.969 -0.560 1.530) 1.895 20.615 ( -2.355 -1.360 0.344) 2.741 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -0.000 0.026 19.100) 19.100 1.514 ( -0.000 2.418 21.570) 21.705 2.092 ( 0.000 -0.389 -9.889) 9.897 2.194 ( -0.000 -5.659 -1.026) 5.751 2.265 ( 0.000 2.991 -0.612) 3.053 2.320 ( 0.000 2.486 -0.331) 2.508 2.543 ( 0.000 0.297 -7.491) 7.496 2.559 ( 0.000 4.238 -4.518) 6.194 2.689 ( -0.000 5.131 15.880) 16.688 2.793 ( -0.000 -0.568 2.418) 2.484 2.797 ( 0.000 0.669 -1.863) 1.979 2.989 ( -0.000 7.398 14.100) 15.923 3.228 ( -0.000 -8.509 -6.379) 10.635 3.309 ( 0.000 0.540 -3.737) 3.776 3.339 ( -0.000 -5.730 6.056) 8.337 3.537 ( 0.000 4.703 -12.021) 12.909 3.564 ( -0.000 -3.505 -2.019) 4.045 3.625 ( 0.000 1.559 0.055) 1.560 4.243 ( -0.000 -1.625 1.635) 2.305 4.286 ( -0.000 -0.401 0.762) 0.861 4.367 ( 0.000 3.727 -1.311) 3.951 4.376 ( -0.000 -4.312 11.331) 12.124 4.542 ( -0.000 -1.506 -1.094) 1.862 4.619 ( 0.000 4.638 -2.097) 5.090 4.762 ( 0.000 7.122 4.382) 8.362 4.936 ( 0.000 -1.302 -3.451) 3.689 4.947 ( 0.000 0.079 -2.234) 2.236 5.170 ( -0.000 -1.959 -1.457) 2.441 5.179 ( 0.000 1.208 -7.237) 7.337 5.232 ( 0.000 0.625 0.392) 0.738 5.590 ( 0.000 -1.993 -12.224) 12.385 5.677 ( 0.000 4.257 -9.986) 10.855 6.204 ( -0.000 -5.823 5.529) 8.030 6.393 ( 0.000 6.087 6.422) 8.848 6.710 ( -0.000 -3.644 13.015) 13.516 7.504 ( -0.000 -7.607 2.719) 8.079 7.596 ( 0.000 -2.095 -7.008) 7.314 7.665 ( 0.000 4.519 -6.008) 7.518 8.037 ( -0.000 -5.395 7.409) 9.165 8.126 ( 0.000 -0.373 -6.148) 6.159 8.187 ( -0.000 0.629 1.776) 1.884 8.215 ( 0.000 1.311 -2.689) 2.991 8.361 ( -0.000 -2.297 3.691) 4.347 8.656 ( 0.000 19.136 6.193) 20.113 9.564 ( 0.000 0.354 -7.125) 7.133 9.647 ( -0.000 -21.121 -3.292) 21.376 10.334 ( 0.000 19.070 -2.225) 19.199 10.863 ( -0.000 -10.957 4.642) 11.900 11.131 ( 0.000 6.137 3.005) 6.833 11.423 ( -0.000 -7.998 0.430) 8.009 11.532 ( -0.000 1.786 3.690) 4.100 11.576 ( 0.000 6.054 2.693) 6.626 11.672 ( 0.000 -0.391 -11.315) 11.322 12.088 ( -0.000 3.530 10.596) 11.169 13.356 ( -0.000 -2.236 -2.661) 3.475 13.458 ( 0.000 4.909 -4.492) 6.654 14.040 ( 0.000 0.584 -9.955) 9.972 14.168 ( -0.000 -1.123 17.326) 17.363 14.222 ( -0.000 0.266 16.727) 16.729 15.088 ( 0.000 -6.422 -9.570) 11.525 15.323 ( 0.000 5.033 3.216) 5.973 16.182 ( -0.000 -9.313 8.309) 12.481 16.364 ( -0.000 -4.703 1.409) 4.909 16.772 ( 0.000 9.718 -16.553) 19.195 20.628 ( -0.000 -0.203 0.578) 0.612 20.675 ( -0.000 0.201 2.269) 2.278 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 2.235 1.203 13.156) 13.399 1.795 ( 1.633 -1.883 10.049) 10.354 1.924 ( -7.876 -1.035 3.945) 8.870 2.110 ( -15.306 -1.807 -2.049) 15.548 2.191 ( 5.547 -3.125 -0.183) 6.370 2.426 ( 4.220 6.976 2.329) 8.479 2.531 ( 6.544 1.040 -2.855) 7.215 2.580 ( 3.622 3.677 -3.222) 6.084 2.747 ( 1.345 -3.307 0.203) 3.576 2.826 ( 4.543 0.219 0.940) 4.644 2.877 ( -0.623 0.836 1.230) 1.613 3.041 ( -1.605 -7.399 -8.770) 11.586 3.192 ( 1.630 -1.535 1.055) 2.475 3.302 ( -3.095 -4.635 1.567) 5.789 3.401 ( -0.128 3.210 2.427) 4.026 3.433 ( 1.083 10.333 7.184) 12.631 3.558 ( -0.229 2.285 -3.508) 4.193 3.651 ( 1.144 0.098 1.695) 2.047 3.973 ( -24.424 -4.607 0.327) 24.857 4.384 ( 6.106 1.653 -0.408) 6.339 4.435 ( -1.686 -0.970 5.046) 5.408 4.453 ( 4.003 2.590 1.848) 5.113 4.560 ( 3.577 3.681 -0.744) 5.186 4.684 ( 6.462 1.150 -2.677) 7.088 4.828 ( -0.943 0.067 1.283) 1.594 4.923 ( 0.462 1.848 0.089) 1.907 4.964 ( 6.739 0.741 -0.900) 6.839 5.094 ( -0.257 -0.855 -6.965) 7.022 5.160 ( 2.581 -1.611 -0.431) 3.073 5.227 ( -0.628 -0.183 -0.853) 1.075 5.447 ( 0.844 -1.247 -9.441) 9.561 5.639 ( 2.274 5.409 -5.080) 7.761 6.210 ( -0.206 -4.419 2.310) 4.990 6.476 ( -4.575 5.030 4.828) 8.339 6.839 ( 3.114 -4.085 10.401) 11.600 7.404 ( -7.225 -10.807 1.578) 13.095 7.497 ( 1.031 -4.067 -6.054) 7.366 7.635 ( -0.633 4.471 -3.920) 5.980 8.051 ( -0.200 -0.996 -4.041) 4.167 8.068 ( -0.767 -2.766 2.524) 3.822 8.100 ( -0.418 -0.794 -3.765) 3.871 8.301 ( -0.584 3.165 4.875) 5.842 8.471 ( 11.616 -2.664 2.565) 12.190 8.939 ( 3.246 19.895 10.224) 22.602 9.340 ( -11.337 -15.273 -5.163) 19.709 9.521 ( -2.003 0.029 -0.560) 2.080 10.501 ( 10.193 13.910 -5.854) 18.211 10.821 ( -1.913 -9.904 4.625) 11.096 11.156 ( -4.907 1.124 -0.060) 5.034 11.381 ( 3.523 -7.571 0.214) 8.354 11.503 ( -1.870 4.149 -10.045) 11.028 11.597 ( -2.978 -0.227 5.005) 5.829 11.683 ( 1.082 5.005 3.683) 6.308 12.243 ( 0.945 4.877 8.151) 9.545 13.333 ( 2.296 -2.637 -0.969) 3.628 13.443 ( -1.076 3.578 -2.131) 4.301 13.905 ( -4.863 0.147 -5.347) 7.229 14.377 ( 3.770 -0.143 11.302) 11.915 14.459 ( 1.048 -2.599 22.221) 22.397 14.843 ( -5.992 -6.335 -13.444) 16.024 15.477 ( 3.854 5.626 8.011) 10.521 15.913 ( -20.896 -5.220 -1.864) 21.619 16.414 ( 10.160 -3.989 -17.202) 20.372 16.791 ( 8.431 6.671 1.284) 10.828 20.622 ( -0.650 -0.693 -0.132) 0.959 20.696 ( -0.147 0.183 1.084) 1.110 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -16.858 -6.633 2.091) 18.236 1.797 ( -18.368 -4.110 -0.051) 18.822 1.853 ( 5.955 1.991 6.878) 9.313 2.138 ( 3.791 4.037 11.495) 12.759 2.275 ( 6.593 -5.556 4.706) 9.822 2.542 ( -0.023 2.623 3.219) 4.153 2.606 ( 5.591 0.800 -1.563) 5.860 2.679 ( 7.906 3.142 0.165) 8.509 2.729 ( 0.847 -2.185 -2.027) 3.099 2.766 ( 0.502 -7.811 -6.172) 9.968 2.936 ( 1.858 4.967 0.049) 5.303 2.949 ( 3.886 -0.551 -2.065) 4.435 3.159 ( -1.892 -0.699 -3.590) 4.118 3.239 ( -11.021 -5.269 2.139) 12.401 3.282 ( -4.127 -2.244 -2.595) 5.367 3.411 ( -9.393 -5.052 -1.600) 10.785 3.587 ( -7.041 4.848 -5.029) 9.918 3.762 ( -0.830 0.737 4.905) 5.029 3.819 ( 3.670 12.088 11.727) 17.237 4.387 ( -3.137 -5.200 -0.214) 6.077 4.522 ( 7.306 2.296 -0.079) 7.659 4.559 ( 7.067 2.976 0.148) 7.670 4.613 ( 2.557 3.319 -2.229) 4.746 4.719 ( 0.100 1.383 -0.387) 1.439 4.843 ( 1.696 0.306 1.007) 1.996 4.903 ( -2.914 0.617 -3.703) 4.753 5.019 ( 1.359 -1.050 -3.961) 4.317 5.064 ( 4.603 1.895 -1.597) 5.228 5.179 ( -0.063 -0.976 -1.497) 1.788 5.241 ( 8.820 -0.215 -0.960) 8.874 5.403 ( 4.712 0.419 -2.427) 5.317 5.711 ( 4.245 4.798 2.414) 6.845 6.172 ( -0.834 -2.716 -2.926) 4.078 6.462 ( -6.989 2.619 1.102) 7.544 6.973 ( 5.542 -2.271 5.855) 8.376 7.181 ( -12.474 -11.693 0.170) 17.099 7.435 ( 1.630 -3.706 -1.177) 4.217 7.640 ( -0.840 3.616 1.554) 4.025 8.016 ( -0.829 -1.138 1.063) 1.765 8.030 ( -0.878 -0.523 -1.161) 1.546 8.090 ( 0.249 -1.208 -0.182) 1.247 8.336 ( -2.380 1.367 1.135) 2.970 8.685 ( 17.535 -1.116 0.925) 17.595 8.995 ( -13.762 -8.574 -5.168) 17.018 9.285 ( 5.068 14.749 10.980) 19.073 9.503 ( -1.881 -0.115 3.703) 4.155 10.689 ( 13.608 9.607 -6.311) 17.812 10.760 ( -1.374 -7.479 0.929) 7.661 11.025 ( -6.483 -0.326 -7.416) 9.856 11.358 ( -4.813 -6.641 -0.605) 8.224 11.406 ( -0.140 1.348 -0.478) 1.437 11.638 ( 0.108 -1.011 5.151) 5.250 11.767 ( -1.028 4.920 3.434) 6.087 12.368 ( 0.460 4.520 3.455) 5.708 13.342 ( 1.066 -3.131 2.244) 3.997 13.436 ( -2.780 1.828 1.649) 3.714 13.798 ( -6.853 -1.216 2.561) 7.416 14.494 ( -0.386 -5.311 -6.703) 8.561 14.570 ( 0.440 0.210 -4.918) 4.942 14.716 ( 2.020 -3.877 19.955) 20.428 15.457 ( -14.003 -7.454 -5.986) 16.955 15.782 ( -2.064 12.051 9.437) 15.445 16.217 ( -0.316 -3.557 -18.206) 18.553 17.028 ( 15.228 4.373 -0.387) 15.848 20.600 ( -1.244 -0.784 -0.024) 1.471 20.697 ( -0.750 -0.072 0.062) 0.756 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -19.405 -6.914 9.480) 22.677 1.468 ( -22.270 -5.221 3.122) 23.086 2.072 ( 11.230 3.242 2.188) 11.891 2.269 ( 0.917 1.011 0.059) 1.366 2.365 ( -1.759 -2.080 5.976) 6.568 2.525 ( -0.479 -10.435 0.005) 10.446 2.567 ( -4.139 -8.330 1.482) 9.419 2.690 ( -2.045 -0.343 0.945) 2.279 2.723 ( 1.649 0.792 3.053) 3.559 2.774 ( -16.202 -4.655 -1.466) 16.921 2.909 ( 7.273 5.338 -1.772) 9.195 2.964 ( 2.125 9.279 -3.443) 10.123 3.037 ( -5.791 1.975 2.575) 6.638 3.189 ( 6.834 -3.748 -2.677) 8.241 3.230 ( 3.568 -2.552 0.173) 4.389 3.354 ( -1.058 -0.688 1.252) 1.778 3.515 ( -2.954 6.650 -4.210) 8.407 3.806 ( 0.719 -1.751 4.425) 4.813 4.035 ( 1.432 7.164 2.267) 7.650 4.267 ( 1.273 -9.412 -6.644) 11.592 4.530 ( -4.211 3.425 -3.033) 6.218 4.632 ( 1.125 0.546 2.507) 2.801 4.711 ( -1.724 -0.625 1.018) 2.097 4.778 ( -3.355 0.496 -3.755) 5.060 4.798 ( 11.621 3.906 1.097) 12.308 4.913 ( 5.103 1.787 0.159) 5.409 5.000 ( 1.359 0.960 -2.199) 2.758 5.072 ( 0.330 3.908 -5.370) 6.650 5.157 ( 0.904 0.714 -2.485) 2.739 5.367 ( 10.756 -0.840 -3.851) 11.456 5.527 ( 8.242 2.051 5.109) 9.911 5.873 ( 4.968 1.786 7.918) 9.516 6.080 ( -1.197 0.069 -7.454) 7.550 6.354 ( -7.202 0.753 -4.270) 8.407 6.891 ( -15.221 -9.649 -0.560) 18.030 7.097 ( 7.535 -1.246 1.892) 7.868 7.467 ( 2.180 -1.498 5.196) 5.830 7.702 ( -1.365 1.510 7.146) 7.430 7.997 ( -0.390 -0.465 -3.186) 3.243 8.048 ( -1.029 -0.673 7.089) 7.195 8.084 ( -0.045 -0.179 1.401) 1.413 8.282 ( -4.063 -0.596 -2.962) 5.063 8.693 ( -12.902 -2.318 -4.476) 13.852 8.956 ( 19.565 1.267 -1.534) 19.666 9.390 ( -5.032 0.097 0.614) 5.071 9.709 ( 9.136 2.127 14.181) 17.003 10.685 ( 0.315 0.518 -9.097) 9.117 10.812 ( -10.308 2.085 -4.203) 11.326 10.893 ( 14.662 6.324 -6.507) 17.242 11.214 ( -3.203 -9.760 -0.590) 10.289 11.433 ( -2.674 -0.547 6.579) 7.123 11.689 ( 1.050 -1.228 2.842) 3.270 11.810 ( -3.575 2.326 3.946) 5.811 12.367 ( -2.976 1.340 -6.307) 7.101 13.367 ( -2.229 -2.589 6.941) 7.736 13.428 ( -5.775 0.142 5.722) 8.131 13.781 ( -5.074 -3.045 12.267) 13.619 14.250 ( -0.886 -0.833 -16.451) 16.496 14.644 ( 7.808 1.132 -3.376) 8.582 14.872 ( -2.613 -9.599 7.761) 12.618 15.166 ( -8.194 -0.905 -0.569) 8.264 15.920 ( -1.820 -0.515 -8.734) 8.937 16.020 ( -5.031 8.795 5.629) 11.591 17.242 ( 15.476 3.596 -5.848) 16.930 20.582 ( -1.346 -0.478 1.074) 1.787 20.676 ( -1.611 -0.446 -0.423) 1.725 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -19.147 -4.044 11.587) 22.742 1.216 ( -21.573 -1.838 11.237) 24.393 2.127 ( -18.540 -5.029 7.109) 20.483 2.231 ( 3.278 -2.254 -1.732) 4.339 2.296 ( -0.420 -1.823 -0.114) 1.875 2.428 ( -0.395 -6.822 2.035) 7.130 2.577 ( -3.257 0.344 1.675) 3.679 2.604 ( 6.046 -6.781 -0.320) 9.091 2.651 ( -9.875 1.915 4.920) 11.198 2.829 ( 2.229 -1.332 3.751) 4.562 2.939 ( -2.943 8.996 -3.729) 10.174 2.991 ( -1.077 3.254 -1.243) 3.646 3.092 ( 5.401 0.450 -5.095) 7.439 3.187 ( 5.363 2.135 -2.273) 6.204 3.352 ( 9.786 -2.912 0.428) 10.219 3.355 ( -0.535 0.688 2.540) 2.685 3.512 ( 1.662 4.200 -1.521) 4.766 3.872 ( 1.087 -1.547 7.613) 7.844 4.038 ( -0.450 -1.412 -4.964) 5.181 4.134 ( 5.630 -9.681 -10.428) 15.302 4.463 ( -7.170 5.857 -0.382) 9.266 4.602 ( -7.626 -0.877 -0.971) 7.738 4.665 ( -3.339 -0.380 1.608) 3.725 4.716 ( -2.494 2.201 -0.502) 3.363 4.954 ( 5.503 -0.101 -0.980) 5.591 5.008 ( -0.191 4.082 -5.046) 6.493 5.047 ( 1.596 3.855 -2.265) 4.747 5.087 ( 12.534 2.456 0.347) 12.777 5.152 ( 2.337 1.344 -2.427) 3.627 5.379 ( 3.970 -3.719 -8.838) 10.378 5.751 ( 8.335 2.638 8.320) 12.069 5.951 ( 1.430 0.426 -7.258) 7.409 6.053 ( -0.737 0.710 4.804) 4.912 6.209 ( -2.840 0.332 -5.090) 5.838 6.615 ( -14.650 -4.903 0.745) 15.466 7.216 ( 9.260 -1.449 0.261) 9.376 7.578 ( 1.686 0.384 8.798) 8.967 7.774 ( -2.961 -1.645 8.982) 9.599 7.931 ( 0.070 2.117 -7.317) 7.617 8.125 ( -0.223 0.066 4.875) 4.880 8.135 ( -0.415 -0.569 6.981) 7.017 8.163 ( -2.989 -1.979 -3.656) 5.120 8.491 ( -10.313 2.980 -1.746) 10.876 9.218 ( 18.418 3.330 -4.479) 19.245 9.251 ( -9.922 -1.906 -4.376) 11.010 9.953 ( 10.701 -12.496 7.106) 17.921 10.475 ( -9.940 9.156 -14.993) 20.185 10.763 ( -2.066 7.574 1.747) 8.043 11.036 ( 7.840 -11.042 0.402) 13.548 11.158 ( 6.464 0.809 -0.921) 6.579 11.474 ( -2.328 -1.265 6.736) 7.239 11.691 ( -0.961 2.116 -4.738) 5.277 11.805 ( -7.296 -2.822 9.690) 12.454 12.168 ( -7.044 -1.809 -11.530) 13.632 13.368 ( -7.338 -0.071 6.860) 10.045 13.452 ( -6.095 -0.970 12.606) 14.036 13.886 ( 3.251 -4.113 9.263) 10.644 14.090 ( 3.472 1.572 -15.306) 15.773 14.664 ( -7.202 -4.078 -10.893) 13.680 14.749 ( 9.315 -0.538 3.893) 10.110 15.217 ( -1.005 -2.829 11.026) 11.427 15.737 ( 1.859 -4.673 -9.639) 10.872 16.165 ( -9.086 15.042 13.072) 21.902 17.349 ( 11.000 1.704 -12.205) 16.519 20.584 ( -1.028 -0.174 2.427) 2.642 20.641 ( -1.971 -0.552 -0.185) 2.055 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( -0.000 -5.121 8.418) 9.853 1.910 ( -0.000 -1.649 8.634) 8.790 2.087 ( 0.000 5.824 6.716) 8.889 2.117 ( -0.000 -8.027 7.885) 11.252 2.306 ( -0.000 -1.560 -0.884) 1.793 2.319 ( 0.000 6.727 -1.301) 6.852 2.501 ( 0.000 2.324 1.524) 2.779 2.538 ( 0.000 0.260 -3.000) 3.012 2.708 ( -0.000 -4.036 0.732) 4.102 2.774 ( -0.000 -3.037 -1.494) 3.384 2.864 ( -0.000 -7.771 -5.962) 9.794 2.933 ( 0.000 0.047 0.022) 0.052 3.180 ( 0.000 1.844 0.317) 1.871 3.230 ( -0.000 -7.697 -2.605) 8.125 3.450 ( -0.000 -2.265 -2.172) 3.138 3.476 ( 0.000 7.957 -5.328) 9.576 3.682 ( 0.000 1.344 1.079) 1.723 3.741 ( 0.000 18.103 14.081) 22.934 4.230 ( -0.000 -2.470 0.151) 2.474 4.275 ( 0.000 1.982 -0.891) 2.173 4.450 ( 0.000 2.149 1.461) 2.598 4.486 ( -0.000 -7.134 -2.245) 7.479 4.551 ( 0.000 3.998 2.036) 4.487 4.584 ( 0.000 2.639 -0.689) 2.727 4.870 ( -0.000 -0.647 -0.718) 0.966 4.880 ( -0.000 0.229 0.813) 0.845 4.946 ( 0.000 2.188 0.217) 2.199 4.989 ( 0.000 -1.742 -8.030) 8.217 5.118 ( -0.000 -1.016 -1.249) 1.609 5.201 ( 0.000 -0.336 -3.360) 3.377 5.355 ( 0.000 -0.484 -3.501) 3.534 5.646 ( 0.000 5.766 1.389) 5.931 6.184 ( -0.000 -3.037 -2.046) 3.662 6.597 ( 0.000 7.154 -0.425) 7.166 6.873 ( -0.000 -9.249 9.337) 13.143 7.363 ( -0.000 -12.529 -0.725) 12.550 7.410 ( -0.000 -4.549 -0.729) 4.607 7.655 ( 0.000 3.798 1.164) 3.973 8.026 ( -0.000 -1.452 1.686) 2.225 8.054 ( 0.000 0.012 -1.647) 1.647 8.081 ( -0.000 -3.086 0.745) 3.175 8.365 ( 0.000 3.393 0.306) 3.406 8.413 ( -0.000 -4.056 4.912) 6.370 9.205 ( 0.000 18.209 11.315) 21.438 9.241 ( -0.000 -12.049 -5.275) 13.154 9.554 ( -0.000 -0.774 3.223) 3.315 10.426 ( 0.000 12.561 -10.615) 16.445 10.766 ( -0.000 -9.795 -2.391) 10.083 11.257 ( -0.000 -3.948 -0.406) 3.969 11.262 ( -0.000 1.383 2.744) 3.073 11.428 ( 0.000 2.863 -9.278) 9.710 11.727 ( 0.000 7.048 -0.276) 7.054 11.730 ( -0.000 -3.722 10.703) 11.332 12.359 ( 0.000 5.733 4.245) 7.133 13.312 ( -0.000 -3.498 3.990) 5.306 13.480 ( -0.000 1.724 3.167) 3.606 13.910 ( 0.000 1.485 0.037) 1.486 14.425 ( -0.000 -2.133 2.062) 2.967 14.636 ( 0.000 -2.258 -16.191) 16.348 14.691 ( -0.000 -10.539 21.870) 24.277 15.655 ( -0.000 6.759 10.584) 12.558 15.947 ( 0.000 4.441 -20.801) 21.270 16.144 ( -0.000 -6.211 -1.036) 6.297 16.754 ( 0.000 3.866 -2.402) 4.552 20.620 ( -0.000 -0.867 0.014) 0.867 20.705 ( 0.000 0.321 -0.057) 0.326 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -1.435 -5.936 5.819) 8.436 1.892 ( -6.440 -3.104 5.940) 9.295 2.053 ( -18.338 -1.312 1.637) 18.458 2.166 ( 4.520 -12.386 3.820) 13.727 2.281 ( 0.932 6.690 8.818) 11.107 2.499 ( 5.667 2.076 -1.767) 6.288 2.546 ( 5.920 1.574 0.281) 6.132 2.577 ( 9.491 -0.973 -2.190) 9.789 2.667 ( -1.832 -3.815 3.532) 5.512 2.713 ( -0.665 -3.289 -0.560) 3.402 2.831 ( 3.338 -2.684 0.960) 4.389 2.955 ( 3.215 4.077 -0.778) 5.250 3.138 ( -0.661 -3.345 -3.819) 5.119 3.234 ( 2.047 0.327 1.597) 2.616 3.319 ( -7.728 0.209 -3.826) 8.626 3.507 ( -0.460 5.392 -4.433) 6.995 3.669 ( -5.088 -0.317 1.442) 5.297 3.946 ( -16.233 2.439 2.602) 16.620 4.015 ( -3.259 10.354 3.461) 11.393 4.272 ( -1.001 -11.545 -11.524) 16.343 4.436 ( 8.582 1.773 1.078) 8.830 4.506 ( 3.587 0.601 2.019) 4.160 4.631 ( -0.383 3.776 2.772) 4.700 4.714 ( 6.968 5.259 0.595) 8.750 4.842 ( 0.028 -1.025 0.157) 1.037 4.884 ( -0.643 0.499 -4.442) 4.516 4.946 ( 4.852 0.222 -0.317) 4.867 4.972 ( 3.198 0.728 -1.785) 3.734 5.110 ( 2.704 0.505 -3.458) 4.419 5.154 ( -0.270 0.671 -4.038) 4.102 5.374 ( 2.302 0.090 5.248) 5.731 5.757 ( 2.543 3.245 7.441) 8.506 6.110 ( -0.681 -0.616 -7.022) 7.082 6.557 ( -5.766 3.993 -6.294) 9.423 6.922 ( 4.176 -8.669 5.300) 10.986 7.214 ( -6.252 -9.843 -1.148) 11.717 7.416 ( 1.059 -3.260 6.155) 7.045 7.725 ( -0.398 2.283 6.831) 7.214 8.025 ( -1.443 -1.489 -2.881) 3.550 8.063 ( -0.044 -1.080 5.416) 5.523 8.076 ( 0.686 -0.472 2.634) 2.762 8.353 ( -1.126 1.704 -4.495) 4.937 8.508 ( 9.649 -4.400 4.740) 11.616 9.043 ( -8.907 -4.564 -5.012) 11.193 9.461 ( 1.003 8.272 8.857) 12.161 9.586 ( -1.427 -1.179 6.725) 6.975 10.458 ( 10.683 7.064 -10.520) 16.574 10.668 ( 1.913 0.703 -7.255) 7.535 11.135 ( -10.260 -2.032 1.986) 10.646 11.300 ( -1.836 -3.549 -6.689) 7.792 11.401 ( 4.828 2.302 1.980) 5.704 11.727 ( -3.475 2.355 0.960) 4.306 11.844 ( 1.098 -1.706 8.025) 8.278 12.408 ( -0.453 3.095 -2.564) 4.044 13.364 ( 1.052 -3.945 8.359) 9.303 13.538 ( -2.039 -0.056 7.677) 7.943 13.939 ( -4.489 0.341 8.439) 9.565 14.329 ( -3.294 -5.270 -16.347) 17.488 14.437 ( 5.975 -2.004 -8.047) 10.221 14.898 ( -0.378 -6.917 19.900) 21.072 15.468 ( -9.189 0.157 -19.391) 21.459 15.990 ( -4.263 0.950 -3.996) 5.920 16.104 ( 0.557 8.737 10.461) 13.641 16.817 ( 11.733 2.206 -6.076) 13.396 20.613 ( -0.658 -0.553 0.717) 1.120 20.699 ( -0.248 0.174 -0.985) 1.031 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( -16.177 -3.722 9.810) 19.282 1.807 ( -20.156 0.017 5.998) 21.029 1.921 ( 8.831 -5.565 -2.155) 10.659 2.105 ( 6.499 -14.104 -5.826) 16.586 2.422 ( 1.748 -7.734 5.188) 9.476 2.518 ( -1.157 5.089 5.148) 7.330 2.551 ( -2.516 -2.766 -2.816) 4.681 2.689 ( 5.992 2.362 1.127) 6.539 2.721 ( 3.471 2.768 4.061) 6.016 2.820 ( 7.084 5.183 3.373) 9.403 2.872 ( 2.766 -2.086 -2.712) 4.399 3.013 ( -6.103 1.695 -5.147) 8.162 3.055 ( 3.734 2.252 -0.139) 4.363 3.146 ( -4.189 -1.493 -2.559) 5.130 3.303 ( -2.369 -0.181 4.470) 5.062 3.414 ( -9.258 0.498 2.058) 9.497 3.584 ( -8.737 4.320 -0.805) 9.780 3.845 ( -1.514 -2.675 5.455) 6.261 3.984 ( 4.244 -14.240 -15.751) 21.654 4.084 ( -2.291 4.268 -5.105) 7.037 4.589 ( 1.383 4.155 1.992) 4.811 4.603 ( 7.984 -0.611 1.722) 8.190 4.690 ( 3.105 2.587 2.624) 4.819 4.788 ( -1.378 3.888 2.221) 4.685 4.826 ( -3.420 2.627 -2.630) 5.051 4.864 ( 2.187 0.475 0.261) 2.253 4.990 ( 1.214 2.628 0.774) 2.997 5.036 ( 2.407 4.405 -3.692) 6.231 5.114 ( 1.385 1.357 -4.710) 5.093 5.130 ( 9.027 -2.368 -4.594) 10.402 5.540 ( 5.762 1.060 11.066) 12.521 5.913 ( 2.443 -1.265 6.193) 6.777 6.014 ( 0.647 2.905 -5.465) 6.223 6.383 ( -7.317 1.416 -9.794) 12.307 6.969 ( 5.797 -7.078 1.092) 9.214 7.017 ( -10.589 -4.673 -0.922) 11.611 7.524 ( 1.785 -0.977 10.617) 10.810 7.827 ( -1.124 -0.718 8.722) 8.823 7.939 ( -0.455 0.546 -6.294) 6.334 8.120 ( 0.429 0.319 4.168) 4.202 8.142 ( -0.149 -0.622 6.692) 6.723 8.257 ( -2.550 -0.351 -7.786) 8.201 8.704 ( 15.543 -2.979 2.640) 16.044 8.829 ( -12.163 2.539 -3.674) 12.957 9.513 ( -7.380 -0.780 5.849) 9.449 9.675 ( 6.740 -9.066 3.629) 11.865 10.562 ( 8.837 6.665 -4.809) 12.069 10.697 ( 6.968 12.835 -8.363) 16.830 10.990 ( -11.321 -1.564 2.263) 11.651 11.131 ( -2.759 -8.012 -5.972) 10.366 11.508 ( 2.059 0.315 5.145) 5.551 11.697 ( -1.593 1.295 -2.501) 3.235 11.926 ( -1.263 -3.966 9.852) 10.695 12.318 ( -3.153 -1.096 -9.528) 10.096 13.471 ( 0.759 -3.176 11.703) 12.150 13.607 ( -4.109 -1.165 11.803) 12.552 13.936 ( -6.797 -4.543 2.501) 8.549 14.058 ( -1.236 -0.311 -15.475) 15.527 14.473 ( 10.071 -1.602 -1.259) 10.275 14.912 ( -9.222 -4.288 -4.360) 11.065 15.267 ( -1.509 0.567 4.329) 4.620 15.756 ( -4.689 -3.636 -14.290) 15.473 16.383 ( -4.675 14.287 17.834) 23.324 16.934 ( 16.403 1.352 -10.693) 19.628 20.613 ( -0.895 -0.192 1.668) 1.903 20.678 ( -0.622 -0.166 -1.457) 1.593 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -17.718 1.898 11.136) 21.013 1.647 ( -20.121 1.982 10.996) 23.016 1.920 ( 10.408 -9.982 -9.162) 17.085 2.045 ( 11.000 -11.537 -8.509) 18.069 2.403 ( -2.866 -2.449 0.757) 3.845 2.435 ( -1.299 -4.659 -0.632) 4.878 2.639 ( -6.362 3.861 5.263) 9.115 2.698 ( -8.668 0.118 0.519) 8.684 2.780 ( 1.404 1.694 0.840) 2.355 2.856 ( 6.147 -0.210 2.579) 6.669 2.948 ( 2.109 5.963 0.270) 6.331 3.002 ( 1.966 2.241 0.588) 3.038 3.072 ( -0.100 3.893 -4.593) 6.022 3.149 ( 2.472 -2.988 2.133) 4.426 3.257 ( -7.559 2.265 6.551) 10.256 3.431 ( 0.342 -1.630 4.758) 5.042 3.486 ( -3.281 2.081 -3.632) 5.319 3.771 ( 9.125 -17.144 -12.400) 23.043 3.928 ( 2.762 -2.338 9.094) 9.788 3.980 ( -3.142 1.653 -9.424) 10.070 4.585 ( -5.538 3.385 0.284) 6.497 4.671 ( 1.133 -2.025 0.123) 2.324 4.740 ( -6.252 4.234 -1.814) 7.765 4.810 ( -3.613 5.391 2.708) 7.031 4.853 ( 6.351 0.727 1.523) 6.571 4.953 ( 7.638 1.061 0.324) 7.718 5.020 ( -1.253 4.363 -2.002) 4.962 5.050 ( 0.870 3.280 0.079) 3.395 5.101 ( 2.493 1.510 -1.811) 3.431 5.167 ( 7.286 -3.619 -6.159) 10.204 5.780 ( 6.593 1.605 10.908) 12.846 5.851 ( -0.581 3.616 -10.572) 11.188 6.126 ( -0.100 -1.705 6.520) 6.740 6.179 ( -2.698 -0.460 -6.287) 6.857 6.814 ( -14.080 1.375 1.070) 14.187 7.036 ( 10.589 -6.744 -0.909) 12.587 7.680 ( 1.375 0.687 10.662) 10.772 7.791 ( 0.178 -0.021 -7.895) 7.897 7.968 ( -2.683 0.752 7.726) 8.213 8.095 ( -1.011 -2.297 -8.167) 8.544 8.182 ( -0.566 0.056 2.934) 2.988 8.197 ( 0.260 -0.570 2.376) 2.458 8.681 ( -11.369 9.357 -0.578) 14.735 8.934 ( 17.839 -1.506 -1.067) 17.934 9.400 ( -15.215 -1.054 1.449) 15.320 9.676 ( 9.545 -15.442 -4.717) 18.757 10.614 ( -9.216 10.888 -2.165) 14.428 10.812 ( 10.381 -3.501 -0.773) 10.983 10.909 ( -3.619 3.827 2.684) 5.911 11.044 ( 6.371 -2.913 -1.595) 7.185 11.571 ( -2.669 -0.021 4.514) 5.244 11.649 ( 0.837 0.017 -4.199) 4.282 11.985 ( -3.548 -5.239 12.047) 13.607 12.102 ( -5.709 -2.996 -11.811) 13.456 13.572 ( -7.091 1.598 8.657) 11.304 13.677 ( -4.079 -2.286 11.475) 12.391 13.812 ( 4.180 -3.975 -4.204) 7.138 13.894 ( 0.179 -2.573 -11.960) 12.235 14.632 ( -8.868 1.824 -11.052) 14.287 14.671 ( 10.091 -4.488 9.398) 14.501 15.358 ( -3.814 -0.455 9.653) 10.389 15.543 ( 3.077 -4.429 -10.044) 11.400 16.602 ( -9.498 15.525 15.389) 23.833 17.016 ( 14.905 0.055 -14.337) 20.681 20.624 ( -0.649 -0.181 2.349) 2.444 20.648 ( -0.774 -0.394 -1.379) 1.629 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -0.000 -10.354 -0.106) 10.355 1.991 ( -0.000 -17.579 -5.067) 18.295 2.030 ( -0.000 -1.700 6.744) 6.955 2.279 ( 0.000 0.412 -0.474) 0.628 2.382 ( -0.000 -9.703 8.481) 12.887 2.410 ( 0.000 5.251 0.250) 5.257 2.527 ( 0.000 9.607 4.456) 10.590 2.539 ( -0.000 1.005 4.182) 4.301 2.687 ( -0.000 -3.702 1.422) 3.966 2.716 ( -0.000 -0.444 4.095) 4.119 2.860 ( -0.000 -1.009 4.111) 4.233 2.913 ( 0.000 2.694 -2.165) 3.456 3.083 ( 0.000 1.380 -3.844) 4.084 3.236 ( -0.000 -1.120 1.662) 2.004 3.363 ( 0.000 2.217 -4.103) 4.664 3.476 ( 0.000 5.974 -4.694) 7.598 3.726 ( -0.000 0.236 3.257) 3.266 3.919 ( -0.000 -15.877 -18.639) 24.485 4.114 ( 0.000 8.104 -4.794) 9.416 4.244 ( -0.000 -3.062 1.072) 3.244 4.319 ( 0.000 2.060 0.696) 2.174 4.516 ( -0.000 0.112 3.499) 3.501 4.661 ( -0.000 0.470 0.909) 1.023 4.727 ( -0.000 3.527 5.654) 6.664 4.814 ( 0.000 -0.935 -1.773) 2.004 4.846 ( 0.000 1.901 -1.742) 2.578 4.947 ( 0.000 0.378 -0.013) 0.379 4.972 ( 0.000 4.467 2.187) 4.973 5.075 ( 0.000 4.165 -2.288) 4.752 5.121 ( 0.000 2.972 -4.348) 5.266 5.460 ( -0.000 0.294 11.325) 11.328 5.863 ( -0.000 0.043 10.772) 10.772 6.015 ( 0.000 2.114 -10.389) 10.602 6.510 ( 0.000 3.820 -13.177) 13.720 6.868 ( -0.000 -12.967 5.299) 14.008 7.187 ( -0.000 -3.969 -0.956) 4.082 7.497 ( -0.000 -1.599 11.426) 11.537 7.842 ( -0.000 -0.018 10.265) 10.265 7.950 ( 0.000 -1.634 -8.034) 8.199 8.114 ( -0.000 1.107 3.632) 3.797 8.139 ( -0.000 -1.211 6.615) 6.725 8.294 ( 0.000 1.049 -8.144) 8.211 8.457 ( -0.000 -6.063 5.261) 8.028 9.038 ( 0.000 1.311 -4.131) 4.334 9.542 ( -0.000 -6.193 2.755) 6.778 9.694 ( -0.000 -3.595 12.524) 13.030 10.310 ( 0.000 10.796 -11.215) 15.567 10.635 ( 0.000 11.616 -3.545) 12.145 11.134 ( -0.000 -8.183 -6.311) 10.334 11.308 ( -0.000 -2.466 1.832) 3.072 11.382 ( 0.000 5.173 1.767) 5.466 11.744 ( 0.000 2.496 -4.947) 5.541 11.923 ( -0.000 -5.722 11.293) 12.660 12.357 ( 0.000 -1.236 -7.993) 8.088 13.440 ( -0.000 -5.732 11.703) 13.032 13.657 ( -0.000 -2.345 11.052) 11.298 14.085 ( 0.000 0.429 -7.055) 7.068 14.169 ( -0.000 -4.016 6.108) 7.310 14.216 ( 0.000 -2.441 -14.629) 14.831 15.089 ( -0.000 -6.423 18.820) 19.885 15.249 ( 0.000 4.810 -25.672) 26.119 15.955 ( 0.000 -0.586 -9.410) 9.428 16.334 ( -0.000 4.837 12.078) 13.011 16.684 ( 0.000 6.896 -3.190) 7.598 20.626 ( -0.000 -0.251 1.304) 1.328 20.684 ( 0.000 0.028 -1.903) 1.903 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 7.129 -12.812 -5.781) 15.761 1.784 ( 5.292 -18.226 -9.614) 21.275 2.015 ( -12.276 -1.151 7.338) 14.348 2.130 ( -12.605 2.389 2.893) 13.151 2.408 ( -0.915 -7.231 6.891) 10.030 2.529 ( 0.509 -1.597 -0.023) 1.676 2.600 ( 2.866 0.135 -0.586) 2.929 2.642 ( 3.589 1.434 3.807) 5.425 2.733 ( 6.520 -2.267 2.981) 7.519 2.780 ( -0.714 9.818 2.631) 10.189 2.904 ( 0.551 3.354 3.338) 4.764 2.952 ( 5.024 -1.006 -1.847) 5.446 3.046 ( -3.701 3.424 -2.596) 5.671 3.256 ( -4.821 -0.188 -3.081) 5.724 3.271 ( 1.442 0.944 -0.827) 1.912 3.476 ( -0.128 3.702 -4.529) 5.851 3.574 ( 4.005 -16.876 -15.791) 23.457 3.786 ( -2.028 0.607 8.909) 9.157 4.021 ( -18.134 -1.945 4.749) 18.846 4.062 ( -2.229 3.432 -9.077) 9.957 4.490 ( 10.084 -0.701 1.153) 10.174 4.594 ( 4.190 -0.174 4.528) 6.171 4.731 ( 8.368 -2.418 -0.997) 8.768 4.749 ( -2.699 0.277 -1.083) 2.921 4.846 ( 2.555 4.020 1.601) 5.025 4.864 ( 0.510 2.914 0.535) 3.006 4.977 ( 1.399 1.269 1.554) 2.446 5.006 ( 0.644 4.329 -2.183) 4.891 5.097 ( -0.682 4.084 -3.399) 5.357 5.125 ( -3.319 6.030 5.489) 8.804 5.639 ( 2.828 1.025 13.614) 13.942 5.893 ( -1.792 3.836 -10.112) 10.962 6.015 ( 3.663 -2.604 10.034) 10.995 6.338 ( -4.036 2.460 -13.590) 14.389 6.832 ( 3.428 -12.834 1.915) 13.421 7.128 ( -6.486 2.183 -0.347) 6.852 7.643 ( 0.803 -0.354 12.513) 12.544 7.818 ( -1.355 -0.400 -9.810) 9.911 7.963 ( 1.429 -2.617 8.479) 8.988 8.122 ( -0.556 0.969 -5.808) 5.914 8.189 ( 0.240 -0.502 1.901) 1.980 8.217 ( -1.248 0.441 -1.200) 1.786 8.532 ( 9.168 -6.117 4.010) 11.728 8.979 ( -7.538 8.155 -2.260) 11.333 9.471 ( 3.976 -15.546 -2.041) 16.176 9.765 ( -10.230 -2.142 13.588) 17.143 10.393 ( 13.333 9.731 -5.957) 17.548 10.739 ( 0.548 14.440 0.293) 14.453 10.981 ( -0.707 -5.407 -6.871) 8.772 11.190 ( -11.918 -2.209 0.004) 12.121 11.515 ( 5.237 0.522 4.997) 7.257 11.677 ( -1.062 0.271 -5.673) 5.778 12.012 ( 0.585 -6.332 10.928) 12.644 12.203 ( -1.545 -4.693 -11.414) 12.437 13.541 ( 3.172 -7.723 9.773) 12.854 13.759 ( 0.151 -4.469 9.478) 10.479 13.889 ( -4.985 1.222 -11.836) 12.901 13.968 ( -4.480 -1.596 -11.545) 12.486 14.404 ( 6.910 -3.968 15.843) 17.734 14.932 ( -9.521 5.886 -17.236) 20.552 15.298 ( 5.994 -4.003 10.106) 12.413 15.718 ( -12.693 0.487 -10.755) 16.644 16.488 ( 17.876 -1.423 -7.837) 19.570 16.826 ( -3.784 13.175 12.113) 18.293 20.638 ( -0.283 -0.394 1.465) 1.543 20.657 ( 0.006 -0.342 -2.398) 2.422 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -0.000 -17.247 -7.926) 18.981 1.453 ( -0.000 -19.981 -12.350) 23.490 2.185 ( -0.000 -0.952 5.474) 5.556 2.216 ( 0.000 3.437 -0.691) 3.505 2.404 ( -0.000 -6.960 -3.734) 7.898 2.577 ( -0.000 -7.370 -0.426) 7.383 2.583 ( -0.000 -1.246 -1.436) 1.902 2.622 ( -0.000 1.525 11.263) 11.366 2.691 ( -0.000 -3.807 -0.557) 3.848 2.849 ( 0.000 -3.757 -4.945) 6.210 2.901 ( 0.000 2.890 -4.437) 5.296 2.959 ( 0.000 11.196 5.531) 12.488 3.006 ( -0.000 -12.333 -9.460) 15.544 3.133 ( 0.000 3.381 3.916) 5.173 3.352 ( 0.000 5.348 -0.683) 5.391 3.387 ( 0.000 0.707 -2.771) 2.859 3.456 ( 0.000 3.214 -2.289) 3.946 3.909 ( -0.000 1.310 10.406) 10.488 3.984 ( 0.000 1.573 -9.386) 9.517 4.300 ( -0.000 -2.435 5.341) 5.870 4.307 ( -0.000 -1.967 -1.607) 2.540 4.592 ( -0.000 -5.413 4.326) 6.929 4.660 ( -0.000 -2.509 2.664) 3.660 4.734 ( 0.000 0.268 -4.110) 4.118 4.876 ( -0.000 -0.274 6.821) 6.826 4.928 ( 0.000 5.893 0.447) 5.910 4.999 ( 0.000 1.490 1.487) 2.105 5.032 ( 0.000 10.265 -2.115) 10.481 5.115 ( 0.000 3.878 -0.217) 3.884 5.290 ( -0.000 4.490 8.545) 9.653 5.790 ( -0.000 2.527 10.841) 11.132 5.821 ( 0.000 5.912 -8.506) 10.359 6.073 ( -0.000 -5.465 7.967) 9.661 6.229 ( 0.000 3.250 -11.385) 11.839 6.717 ( -0.000 -15.568 1.519) 15.642 7.208 ( 0.000 6.311 -0.239) 6.316 7.691 ( 0.000 -0.165 -9.281) 9.283 7.795 ( -0.000 0.870 10.270) 10.307 7.917 ( 0.000 -3.700 -8.206) 9.002 8.121 ( -0.000 -1.382 4.743) 4.940 8.176 ( 0.000 -0.060 -3.082) 3.082 8.213 ( 0.000 0.737 -3.435) 3.513 8.457 ( -0.000 -7.770 3.949) 8.716 9.109 ( 0.000 13.984 0.379) 13.989 9.298 ( -0.000 -15.296 0.370) 15.301 10.076 ( -0.000 -5.121 24.738) 25.262 10.235 ( 0.000 11.740 -15.089) 19.118 10.765 ( -0.000 -5.626 -1.872) 5.929 10.978 ( 0.000 16.769 -0.774) 16.787 11.262 ( -0.000 -5.164 -0.775) 5.222 11.547 ( -0.000 1.022 7.394) 7.464 11.591 ( 0.000 -1.782 -7.395) 7.607 12.017 ( 0.000 -7.348 -12.834) 14.788 12.080 ( -0.000 -6.777 10.570) 12.555 13.475 ( -0.000 -8.940 -3.579) 9.630 13.658 ( 0.000 -6.494 -13.875) 15.319 13.925 ( -0.000 4.155 6.446) 7.670 13.948 ( -0.000 -0.779 2.684) 2.795 14.538 ( -0.000 -7.016 18.362) 19.657 14.848 ( 0.000 10.460 -17.017) 19.975 15.315 ( -0.000 -4.984 3.614) 6.157 15.764 ( 0.000 3.492 -4.376) 5.599 16.164 ( 0.000 -3.281 -12.484) 12.908 17.128 ( -0.000 11.541 14.628) 18.632 20.620 ( 0.000 -0.707 -2.774) 2.862 20.647 ( -0.000 -1.199 0.726) 1.402 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( -0.000 0.000 19.173) 19.173 1.709 ( -0.000 0.000 19.173) 19.173 2.007 ( 0.000 -0.000 -4.848) 4.848 2.217 ( 0.000 -0.000 -1.722) 1.722 2.297 ( -0.000 -0.000 2.309) 2.309 2.297 ( -0.000 0.000 2.309) 2.309 2.454 ( 0.000 -0.000 -4.509) 4.509 2.454 ( 0.000 -0.000 -4.509) 4.509 2.787 ( 0.000 -0.000 -0.896) 0.896 2.787 ( 0.000 -0.000 -0.896) 0.896 2.843 ( -0.000 0.000 14.785) 14.785 3.136 ( -0.000 0.000 19.736) 19.736 3.247 ( 0.000 -0.000 -6.254) 6.254 3.247 ( 0.000 -0.000 -6.254) 6.254 3.298 ( 0.000 -0.000 -13.304) 13.304 3.494 ( -0.000 0.000 6.787) 6.787 3.560 ( 0.000 -0.000 -4.056) 4.056 3.560 ( 0.000 -0.000 -4.056) 4.056 4.301 ( 0.000 -0.000 -2.141) 2.141 4.310 ( -0.000 0.000 2.481) 2.481 4.310 ( -0.000 0.000 2.481) 2.481 4.530 ( -0.000 0.000 5.388) 5.388 4.580 ( -0.000 -0.000 -0.423) 0.423 4.580 ( 0.000 0.000 -0.423) 0.423 4.689 ( -0.000 0.000 3.317) 3.317 4.923 ( 0.000 -0.000 -1.508) 1.508 4.923 ( 0.000 -0.000 -1.508) 1.508 5.057 ( 0.000 -0.000 -7.443) 7.443 5.200 ( -0.000 -0.000 -1.176) 1.176 5.200 ( 0.000 0.000 -1.176) 1.176 5.503 ( 0.000 -0.000 -8.179) 8.179 5.503 ( 0.000 0.000 -8.179) 8.179 6.354 ( -0.000 -0.000 3.116) 3.116 6.354 ( 0.000 0.000 3.116) 3.116 6.911 ( -0.000 0.000 13.808) 13.808 7.553 ( 0.000 -0.000 -4.247) 4.247 7.553 ( 0.000 0.000 -4.247) 4.247 7.610 ( -0.000 0.000 2.509) 2.509 8.064 ( 0.000 -0.000 -3.724) 3.724 8.118 ( 0.000 -0.000 -7.646) 7.646 8.192 ( -0.000 -0.000 4.136) 4.136 8.192 ( -0.000 0.000 4.136) 4.136 8.530 ( -0.000 0.000 9.479) 9.479 8.530 ( -0.000 0.000 9.479) 9.479 9.528 ( -0.000 0.000 0.407) 0.407 9.940 ( 0.000 -0.000 -6.911) 6.911 9.940 ( 0.000 0.000 -6.911) 6.911 11.075 ( -0.000 0.000 5.272) 5.272 11.075 ( -0.000 0.000 5.272) 5.272 11.391 ( 0.000 -0.000 -17.475) 17.475 11.522 ( -0.000 -0.000 0.906) 0.906 11.522 ( 0.000 0.000 0.906) 0.906 11.688 ( -0.000 0.000 7.214) 7.214 12.175 ( -0.000 0.000 8.492) 8.492 13.379 ( -0.000 -0.000 0.594) 0.594 13.379 ( 0.000 0.000 0.594) 0.594 13.928 ( 0.000 -0.000 -7.175) 7.175 14.408 ( -0.000 0.000 15.981) 15.981 14.408 ( -0.000 0.000 15.981) 15.981 15.176 ( -0.000 -0.000 -0.896) 0.896 15.176 ( 0.000 0.000 -0.896) 0.896 16.321 ( 0.000 -0.000 -29.349) 29.349 16.435 ( -0.000 -0.000 4.368) 4.368 16.435 ( 0.000 0.000 4.368) 4.368 20.637 ( -0.000 0.000 0.373) 0.373 20.693 ( -0.000 0.000 1.044) 1.044 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( -3.993 -2.306 14.755) 15.459 1.914 ( -5.700 -3.291 5.164) 8.366 2.016 ( 3.161 1.825 8.907) 9.626 2.140 ( -7.999 -4.618 -1.364) 9.336 2.299 ( -0.749 -0.433 9.020) 9.062 2.369 ( 4.635 2.676 2.018) 5.720 2.476 ( 4.578 2.643 0.565) 5.316 2.483 ( 4.601 2.656 -2.122) 5.720 2.769 ( -0.339 -0.196 0.500) 0.635 2.820 ( 3.618 2.089 0.157) 4.181 2.951 ( -4.326 -2.498 6.365) 8.091 3.025 ( -6.431 -3.713 -8.725) 11.458 3.211 ( 3.450 1.992 -2.129) 4.517 3.247 ( 1.020 0.589 -8.545) 8.625 3.399 ( -5.212 -3.009 -1.491) 6.201 3.451 ( 7.163 4.136 12.756) 15.203 3.491 ( 0.526 0.304 -3.989) 4.035 3.640 ( 3.867 2.233 0.976) 4.571 4.110 ( -18.116 -10.459 0.644) 20.929 4.350 ( 4.016 2.319 0.934) 4.731 4.401 ( 3.923 2.265 1.142) 4.672 4.519 ( 0.295 0.170 -0.952) 1.011 4.523 ( -2.292 -1.323 0.910) 2.798 4.645 ( 4.273 2.467 -1.962) 5.309 4.821 ( 4.780 2.760 1.216) 5.652 4.897 ( -0.904 -0.522 -1.211) 1.599 4.923 ( 3.905 2.255 -1.167) 4.658 5.005 ( 1.932 1.115 -6.072) 6.469 5.159 ( 0.230 0.133 -3.183) 3.194 5.192 ( 0.539 0.311 -3.732) 3.783 5.389 ( -1.632 -0.942 -2.280) 2.958 5.535 ( 5.310 3.066 0.927) 6.201 6.278 ( -3.989 -2.303 -2.353) 5.172 6.442 ( 2.369 1.368 -0.333) 2.755 7.028 ( -3.205 -1.850 11.369) 11.956 7.500 ( -1.103 -0.637 -0.744) 1.475 7.545 ( -6.097 -3.520 0.771) 7.082 7.569 ( 0.069 0.040 0.624) 0.629 8.049 ( -0.780 -0.450 2.354) 2.520 8.052 ( -0.447 -0.258 -2.350) 2.406 8.147 ( -3.115 -1.799 0.133) 3.600 8.289 ( 3.043 1.757 0.552) 3.557 8.571 ( 0.371 0.214 7.707) 7.719 8.853 ( 11.473 6.624 14.119) 19.361 9.486 ( -18.684 -10.787 -8.905) 23.340 9.547 ( -1.395 -0.805 4.008) 4.320 10.189 ( 18.830 10.872 -10.102) 23.976 11.030 ( -7.173 -4.141 6.953) 10.814 11.077 ( -3.499 -2.020 -13.403) 13.999 11.295 ( 6.297 3.636 -3.147) 7.923 11.525 ( 2.279 1.316 -0.853) 2.766 11.539 ( -1.253 -0.723 0.261) 1.470 11.779 ( -1.575 -0.909 10.265) 10.424 12.280 ( 1.685 0.973 5.610) 5.938 13.398 ( -0.532 -0.307 5.249) 5.285 13.425 ( -0.637 -0.368 5.295) 5.346 13.875 ( -0.958 -0.553 0.039) 1.106 14.487 ( -0.566 -0.327 3.497) 3.557 14.583 ( 2.459 1.420 -2.061) 3.508 14.978 ( -12.790 -7.384 12.619) 19.426 15.456 ( 10.657 6.153 11.205) 16.643 15.867 ( -9.895 -5.713 -25.018) 27.503 16.297 ( -4.826 -2.786 -7.935) 9.696 16.678 ( 12.768 7.372 -0.577) 14.755 20.633 ( -0.750 -0.433 0.025) 0.866 20.700 ( 0.099 0.057 -0.095) 0.149 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -14.198 -8.197 9.195) 18.797 1.897 ( -11.727 -6.771 2.401) 13.753 1.958 ( -2.680 -1.547 8.659) 9.196 2.167 ( 3.701 2.137 5.367) 6.861 2.434 ( -0.150 -0.086 3.585) 3.589 2.533 ( 11.454 6.613 -0.945) 13.259 2.555 ( 5.718 3.301 4.009) 7.724 2.588 ( 2.776 1.603 6.097) 6.888 2.776 ( -0.072 -0.042 -0.415) 0.423 2.835 ( -4.273 -2.467 -4.726) 6.832 2.869 ( -5.880 -3.395 -0.155) 6.791 2.936 ( 4.488 2.591 0.987) 5.275 3.096 ( -3.645 -2.104 -7.420) 8.531 3.277 ( 1.574 0.909 0.751) 1.967 3.327 ( -2.989 -1.726 -0.769) 3.537 3.374 ( 1.221 0.705 -8.803) 8.915 3.593 ( -13.608 -7.857 0.296) 15.716 3.780 ( 9.053 5.227 7.881) 13.091 3.845 ( -6.579 -3.798 5.065) 9.130 4.413 ( -1.511 -0.872 -3.539) 3.946 4.481 ( 6.368 3.677 1.310) 7.469 4.517 ( 3.459 1.997 -4.035) 5.678 4.550 ( 3.188 1.841 3.289) 4.936 4.686 ( 2.855 1.649 -2.105) 3.912 4.848 ( 0.642 0.371 0.012) 0.741 4.851 ( -1.681 -0.970 -3.363) 3.883 4.966 ( 1.226 0.708 -4.558) 4.773 5.005 ( 2.923 1.688 -3.429) 4.811 5.145 ( 0.351 0.203 -4.725) 4.743 5.169 ( 7.535 4.350 -4.502) 9.797 5.414 ( 1.769 1.021 6.167) 6.497 5.710 ( 6.315 3.646 9.272) 11.796 6.144 ( -3.255 -1.880 -8.643) 9.425 6.421 ( -1.260 -0.727 -4.986) 5.194 7.082 ( -2.069 -1.195 6.647) 7.064 7.336 ( -13.327 -7.694 -2.087) 15.529 7.500 ( -1.306 -0.754 5.006) 5.228 7.656 ( 1.743 1.006 8.082) 8.329 8.028 ( -1.472 -0.850 -1.303) 2.142 8.084 ( -1.260 -0.727 6.435) 6.597 8.094 ( -0.644 -0.372 -0.930) 1.190 8.309 ( 0.799 0.462 -3.508) 3.627 8.707 ( 5.386 3.109 4.870) 7.899 9.059 ( -15.282 -8.823 -8.605) 19.633 9.269 ( 12.032 6.947 16.329) 21.440 9.568 ( -1.961 -1.132 6.115) 6.520 10.417 ( 19.133 11.046 -9.845) 24.187 10.796 ( -2.806 -1.620 -21.853) 22.092 10.964 ( -8.988 -5.189 7.040) 12.541 11.380 ( 1.036 0.598 2.717) 2.969 11.496 ( -2.938 -1.696 1.064) 3.556 11.569 ( 4.599 2.655 -3.398) 6.305 11.873 ( -2.436 -1.406 11.574) 11.911 12.345 ( 1.018 0.588 -0.240) 1.200 13.464 ( -1.449 -0.837 8.151) 8.321 13.482 ( -2.857 -1.650 10.000) 10.530 13.895 ( -2.923 -1.687 9.186) 9.786 14.384 ( -5.757 -3.324 -18.002) 19.191 14.505 ( 4.169 2.407 -4.595) 6.655 15.073 ( -5.346 -3.086 22.367) 23.203 15.396 ( -9.161 -5.289 -22.022) 24.431 15.782 ( 5.898 3.405 15.759) 17.167 16.069 ( -5.062 -2.922 -13.795) 14.983 16.889 ( 13.911 8.032 -5.756) 17.064 20.616 ( -1.153 -0.666 0.478) 1.414 20.694 ( -0.136 -0.078 -0.811) 0.826 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -17.023 -9.828 2.927) 19.873 1.632 ( -17.050 -9.844 12.462) 23.301 2.097 ( 3.876 2.238 6.697) 8.055 2.255 ( 0.473 0.273 -0.859) 1.018 2.408 ( 0.042 0.024 -0.319) 0.322 2.677 ( -2.092 -1.208 -2.315) 3.346 2.698 ( 0.475 0.274 2.242) 2.308 2.705 ( -4.443 -2.565 0.557) 5.160 2.758 ( 2.621 1.513 4.903) 5.762 2.758 ( 8.183 4.725 -1.607) 9.585 2.789 ( -6.585 -3.802 -7.482) 10.667 2.830 ( 3.003 1.734 0.999) 3.609 3.146 ( -6.172 -3.563 6.484) 9.635 3.207 ( -1.113 -0.642 -7.753) 7.858 3.210 ( -1.075 -0.621 2.793) 3.057 3.390 ( 3.399 1.962 -0.407) 3.945 3.407 ( -5.849 -3.377 3.616) 7.661 3.879 ( 0.537 0.310 5.560) 5.595 3.943 ( 5.027 2.902 -3.147) 6.602 4.337 ( -1.852 -1.069 -2.029) 2.947 4.420 ( -1.924 -1.111 -7.104) 7.444 4.657 ( 2.473 1.428 4.139) 5.029 4.691 ( 1.130 0.653 -4.213) 4.410 4.726 ( 12.334 7.121 2.877) 14.530 4.750 ( -4.423 -2.553 -2.959) 5.902 4.888 ( 3.102 1.791 0.564) 3.626 4.963 ( 1.946 1.123 -0.392) 2.281 4.965 ( 0.321 0.185 -5.511) 5.523 5.105 ( 1.306 0.754 -4.322) 4.578 5.271 ( 8.335 4.812 -6.643) 11.695 5.581 ( 4.810 2.777 10.355) 11.750 5.964 ( -1.925 -1.111 -12.652) 12.846 5.964 ( 5.456 3.150 13.525) 14.921 6.287 ( -3.683 -2.126 -8.817) 9.789 7.029 ( -15.679 -9.052 -3.085) 18.365 7.128 ( 1.581 0.913 2.377) 2.996 7.573 ( -0.434 -0.250 9.471) 9.484 7.802 ( 0.420 0.243 11.936) 11.946 7.931 ( -1.405 -0.811 -8.917) 9.063 8.123 ( 0.206 0.119 4.475) 4.482 8.148 ( -0.472 -0.272 6.560) 6.582 8.237 ( -1.517 -0.876 -6.797) 7.019 8.689 ( -10.586 -6.112 -6.543) 13.864 8.909 ( 8.179 4.722 1.486) 9.560 9.453 ( -6.301 -3.638 5.119) 8.896 9.816 ( 13.065 7.543 16.265) 22.184 10.456 ( -3.577 -2.065 -25.110) 25.448 10.673 ( 18.573 10.723 -6.506) 22.411 10.872 ( -9.097 -5.252 6.722) 12.471 11.346 ( -5.011 -2.893 0.494) 5.808 11.521 ( -0.236 -0.136 6.258) 6.264 11.591 ( 3.697 2.134 -6.483) 7.762 11.960 ( -3.920 -2.263 12.534) 13.327 12.283 ( -2.785 -1.608 -7.798) 8.435 13.518 ( -4.945 -2.855 9.500) 11.084 13.565 ( -4.093 -2.363 14.658) 15.401 13.959 ( -2.982 -1.722 8.365) 9.046 14.069 ( -3.138 -1.811 -17.442) 17.815 14.577 ( 7.562 4.366 0.987) 8.787 14.909 ( -8.889 -5.132 -19.503) 22.039 15.307 ( -3.092 -1.785 15.640) 16.042 15.819 ( -2.446 -1.412 -13.438) 13.731 16.027 ( 0.449 0.259 15.041) 15.050 17.051 ( 13.708 7.915 -10.471) 18.979 20.608 ( -0.987 -0.570 1.680) 2.030 20.675 ( -0.709 -0.409 -1.023) 1.310 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( -0.000 -7.755 9.521) 12.280 2.056 ( -0.000 -2.999 8.267) 8.794 2.088 ( -0.000 5.073 7.704) 9.224 2.202 ( 0.000 4.450 -1.440) 4.677 2.322 ( -0.000 -2.404 -1.497) 2.832 2.377 ( -0.000 -6.168 8.781) 10.731 2.478 ( 0.000 3.635 1.938) 4.119 2.526 ( -0.000 1.856 8.008) 8.221 2.784 ( -0.000 -3.388 2.221) 4.051 2.805 ( -0.000 0.032 3.296) 3.297 2.941 ( -0.000 -9.775 -4.907) 10.938 2.955 ( -0.000 -5.694 -4.874) 7.496 3.163 ( -0.000 3.071 4.341) 5.317 3.252 ( 0.000 9.907 -6.301) 11.741 3.312 ( -0.000 -7.813 -6.088) 9.905 3.422 ( 0.000 -0.126 -6.634) 6.635 3.634 ( 0.000 11.842 9.773) 15.354 3.642 ( 0.000 3.982 0.031) 3.982 4.258 ( -0.000 -0.780 0.004) 0.780 4.288 ( -0.000 -4.382 0.481) 4.408 4.426 ( 0.000 4.106 2.817) 4.979 4.498 ( 0.000 -2.705 -6.763) 7.284 4.543 ( 0.000 2.478 -1.188) 2.748 4.546 ( -0.000 -0.606 0.649) 0.888 4.822 ( 0.000 5.672 -0.761) 5.723 4.884 ( -0.000 -0.306 -0.133) 0.334 4.910 ( 0.000 1.025 -0.786) 1.292 4.915 ( 0.000 -0.661 -6.066) 6.101 5.095 ( 0.000 -1.098 -5.294) 5.407 5.137 ( 0.000 1.083 -5.783) 5.883 5.409 ( -0.000 -4.002 7.071) 8.125 5.598 ( 0.000 7.119 8.361) 10.981 6.204 ( 0.000 -6.132 -7.710) 9.851 6.427 ( 0.000 7.673 -7.462) 10.703 7.144 ( -0.000 -7.873 10.518) 13.138 7.506 ( -0.000 -4.697 5.198) 7.006 7.534 ( -0.000 -8.575 -1.781) 8.758 7.637 ( -0.000 4.667 7.274) 8.642 8.055 ( -0.000 0.150 2.189) 2.194 8.099 ( -0.000 -2.116 3.621) 4.194 8.125 ( -0.000 -3.121 -1.511) 3.467 8.273 ( 0.000 4.786 -4.457) 6.540 8.623 ( -0.000 -10.204 10.731) 14.808 9.069 ( 0.000 18.159 14.893) 23.485 9.382 ( -0.000 -16.841 -10.163) 19.670 9.644 ( -0.000 -1.093 8.702) 8.770 10.016 ( 0.000 18.689 -13.827) 23.248 10.816 ( 0.000 -7.632 -18.927) 20.408 11.198 ( 0.000 2.828 3.043) 4.154 11.279 ( -0.000 2.616 5.053) 5.690 11.437 ( -0.000 -5.930 -2.507) 6.439 11.593 ( 0.000 6.847 -2.097) 7.161 11.908 ( -0.000 -1.853 11.150) 11.303 12.330 ( 0.000 2.215 1.685) 2.783 13.470 ( -0.000 -4.477 10.784) 11.676 13.545 ( -0.000 0.909 10.719) 10.758 13.934 ( -0.000 1.436 8.330) 8.453 14.434 ( 0.000 -2.723 -8.019) 8.469 14.479 ( 0.000 -0.828 -14.624) 14.647 15.172 ( -0.000 -15.192 22.270) 26.958 15.531 ( 0.000 -0.360 -30.851) 30.853 15.683 ( 0.000 16.776 16.411) 23.468 16.229 ( -0.000 -9.861 -6.382) 11.746 16.596 ( 0.000 9.178 -6.544) 11.272 20.634 ( -0.000 -0.619 0.170) 0.642 20.693 ( 0.000 0.268 -0.989) 1.024 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( -1.018 -8.909 7.854) 11.921 2.052 ( -9.081 -4.326 6.844) 12.167 2.087 ( -11.737 -2.468 2.010) 12.161 2.236 ( 0.094 7.073 4.830) 8.566 2.370 ( 3.929 -4.119 -2.210) 6.106 2.405 ( 7.619 4.161 -3.566) 9.384 2.579 ( 3.522 -2.258 8.701) 9.655 2.663 ( 5.333 -2.053 7.781) 9.654 2.750 ( -3.178 -3.707 0.977) 4.979 2.807 ( -2.795 -8.171 -0.786) 8.671 2.859 ( -0.615 -0.801 -3.767) 3.900 2.924 ( 5.469 0.385 6.841) 8.767 3.101 ( -5.336 -0.990 -9.338) 10.800 3.230 ( -2.988 -0.058 -4.223) 5.173 3.272 ( 2.372 1.170 1.051) 2.846 3.362 ( 0.528 5.020 -4.533) 6.785 3.679 ( -0.696 1.749 1.871) 2.654 3.819 ( 2.656 10.464 0.632) 10.814 4.050 ( -17.025 -4.350 4.186) 18.064 4.299 ( 1.527 -7.900 -8.705) 11.854 4.434 ( 6.407 0.456 1.812) 6.674 4.492 ( 0.225 4.169 0.104) 4.176 4.577 ( 1.586 4.803 1.387) 5.245 4.625 ( 4.720 4.722 -1.964) 6.960 4.828 ( -0.061 -0.561 -2.393) 2.459 4.852 ( -0.899 0.850 -0.792) 1.469 4.927 ( 1.044 1.597 0.029) 1.908 4.928 ( 4.640 1.495 -1.168) 5.013 5.038 ( 3.054 0.653 -5.797) 6.584 5.078 ( 0.590 1.002 -5.946) 6.058 5.507 ( 0.712 -2.318 12.683) 12.913 5.813 ( 3.903 5.093 13.482) 14.932 6.028 ( -1.712 -3.407 -12.398) 12.971 6.356 ( -0.986 5.725 -12.525) 13.806 7.160 ( -2.627 -9.350 7.519) 12.282 7.364 ( -6.676 -10.885 -3.700) 13.295 7.579 ( 0.173 -3.899 10.718) 11.406 7.789 ( 0.131 3.647 11.815) 12.366 7.991 ( -2.454 -2.407 -8.102) 8.801 8.107 ( 0.968 -0.150 3.732) 3.858 8.164 ( -0.547 -0.614 4.723) 4.794 8.238 ( 0.889 2.871 -7.865) 8.419 8.699 ( 4.432 -8.341 9.367) 13.303 9.062 ( -10.879 -8.655 -9.782) 16.998 9.433 ( 5.559 13.353 15.632) 21.297 9.703 ( -5.796 -0.293 8.911) 10.634 10.135 ( 17.232 13.337 -10.081) 24.009 10.527 ( -0.918 -2.262 -20.942) 21.084 11.168 ( -10.404 0.153 5.375) 11.711 11.342 ( 2.071 -7.211 -2.532) 7.918 11.437 ( 6.326 0.233 3.426) 7.198 11.599 ( -2.050 7.415 -3.779) 8.571 12.019 ( -0.718 -2.372 11.261) 11.530 12.329 ( -0.730 1.280 -4.270) 4.517 13.579 ( -0.532 -5.220 14.099) 15.043 13.677 ( -2.684 -0.559 14.257) 14.518 14.057 ( -3.365 -0.452 9.766) 10.339 14.206 ( -4.969 -4.681 -17.808) 19.072 14.362 ( 7.110 0.061 -6.140) 9.394 15.111 ( -5.008 -0.305 -28.016) 28.462 15.342 ( 1.002 -9.675 19.438) 21.736 15.952 ( -7.958 -4.208 -6.907) 11.347 16.072 ( -0.969 12.410 13.953) 18.698 16.650 ( 12.422 5.747 -11.212) 17.694 20.631 ( -0.530 -0.434 0.897) 1.129 20.681 ( 0.067 0.173 -1.463) 1.474 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( -16.733 -3.743 2.238) 17.291 1.938 ( -13.127 -6.438 10.320) 17.896 2.064 ( 4.737 -9.910 3.102) 11.414 2.192 ( 0.292 -6.738 -7.257) 9.907 2.443 ( 1.441 9.597 2.961) 10.146 2.547 ( 7.697 4.015 -2.971) 9.175 2.623 ( 0.452 -4.117 -3.047) 5.142 2.646 ( -0.427 -10.531 -0.908) 10.578 2.758 ( 0.543 0.484 4.094) 4.158 2.791 ( -2.452 2.413 -5.140) 6.185 2.858 ( 2.362 1.114 8.237) 8.641 2.905 ( -6.030 3.563 -5.105) 8.667 3.072 ( 0.542 -1.824 -2.083) 2.821 3.134 ( 5.642 -1.202 0.379) 5.781 3.327 ( -3.563 2.717 -0.242) 4.487 3.369 ( 3.585 2.417 0.586) 4.363 3.659 ( -14.217 -3.000 12.562) 19.208 3.864 ( 1.955 3.958 -7.992) 9.130 3.944 ( -2.103 -1.003 5.759) 6.213 4.140 ( 4.690 -14.454 -7.576) 16.980 4.496 ( -3.825 8.671 -0.757) 9.508 4.603 ( 7.247 1.979 -1.246) 7.614 4.676 ( 3.257 2.819 1.622) 4.603 4.677 ( 4.323 5.204 0.201) 6.768 4.796 ( -4.592 2.061 0.651) 5.076 4.862 ( 2.380 0.498 -0.578) 2.499 4.942 ( -1.527 2.923 -0.511) 3.337 4.975 ( 0.623 2.110 2.755) 3.526 5.035 ( 1.929 1.145 -4.408) 4.946 5.080 ( 9.503 0.731 -6.043) 11.286 5.683 ( 2.795 -0.066 13.601) 13.885 5.820 ( -1.954 -0.275 -14.325) 14.460 6.088 ( 5.187 2.077 15.214) 16.207 6.203 ( -2.753 2.762 -13.425) 13.980 7.102 ( -11.588 -8.938 -3.854) 15.134 7.128 ( -0.772 -7.572 3.206) 8.259 7.694 ( -0.044 -2.471 12.095) 12.345 7.820 ( -2.118 -1.401 -11.739) 12.010 7.964 ( -0.432 1.851 12.444) 12.588 8.119 ( 1.389 -0.252 -8.508) 8.624 8.184 ( -0.553 1.086 1.626) 2.032 8.203 ( 0.265 -0.261 0.964) 1.033 8.742 ( -11.878 -0.925 -6.425) 13.536 8.834 ( 7.458 -5.518 4.760) 10.427 9.621 ( -9.601 -1.487 7.081) 12.022 9.810 ( 10.781 -2.512 4.206) 11.842 10.293 ( -4.058 12.277 -13.137) 18.433 10.427 ( 19.625 10.061 -2.363) 22.180 11.065 ( -11.392 -2.880 5.650) 13.038 11.259 ( 3.105 -11.588 -3.281) 12.438 11.569 ( -2.459 6.101 -4.881) 8.191 11.574 ( 3.693 1.295 5.275) 6.568 12.121 ( -1.146 -2.830 11.346) 11.750 12.219 ( -3.434 -1.020 -9.378) 10.039 13.693 ( -3.884 -4.221 14.032) 15.160 13.802 ( -4.553 -1.953 15.706) 16.469 13.884 ( -2.834 -4.039 -16.346) 17.075 13.984 ( -2.083 -3.237 -8.249) 9.102 14.577 ( 9.451 0.603 17.118) 19.563 14.720 ( -6.213 1.416 -24.088) 24.917 15.488 ( -4.698 -5.816 11.951) 14.097 15.655 ( -0.777 -6.960 -10.719) 12.804 16.347 ( -6.589 14.177 16.296) 22.582 16.740 ( 16.379 4.238 -14.239) 22.113 20.638 ( -0.556 -0.169 1.876) 1.964 20.662 ( -0.095 -0.179 -1.623) 1.636 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( -0.000 -13.217 1.080) 13.261 2.167 ( -0.000 -8.184 0.987) 8.243 2.190 ( -0.000 -9.684 -2.776) 10.074 2.249 ( 0.000 -0.834 -4.490) 4.567 2.298 ( 0.000 7.188 1.000) 7.257 2.392 ( 0.000 12.243 4.961) 13.210 2.636 ( -0.000 -8.607 7.195) 11.218 2.648 ( -0.000 -2.686 8.767) 9.170 2.793 ( -0.000 -4.604 3.547) 5.812 2.806 ( -0.000 -4.103 2.516) 4.813 2.819 ( 0.000 0.845 -3.711) 3.806 2.948 ( -0.000 -2.300 0.991) 2.504 2.997 ( 0.000 1.334 -2.218) 2.588 3.234 ( 0.000 2.455 -9.115) 9.440 3.282 ( -0.000 0.251 2.017) 2.033 3.343 ( 0.000 5.236 -1.098) 5.350 3.736 ( 0.000 4.293 4.384) 6.136 3.831 ( 0.000 4.729 -9.251) 10.390 4.069 ( -0.000 -11.640 -8.424) 14.369 4.295 ( 0.000 1.669 1.591) 2.306 4.322 ( -0.000 -3.390 2.753) 4.367 4.542 ( -0.000 2.105 3.528) 4.108 4.617 ( 0.000 9.792 -2.785) 10.181 4.631 ( 0.000 5.094 1.608) 5.342 4.804 ( 0.000 -1.110 -2.815) 3.026 4.832 ( -0.000 0.367 1.501) 1.545 4.928 ( 0.000 1.481 -0.456) 1.550 4.955 ( -0.000 0.913 3.150) 3.280 4.995 ( 0.000 4.628 0.727) 4.685 5.017 ( 0.000 2.268 -4.980) 5.472 5.651 ( -0.000 -3.140 15.542) 15.856 5.859 ( 0.000 -1.130 -14.061) 14.106 5.992 ( -0.000 3.118 14.757) 15.083 6.239 ( 0.000 6.928 -16.375) 17.781 7.171 ( -0.000 -13.980 6.740) 15.520 7.276 ( -0.000 -9.680 -4.079) 10.504 7.692 ( -0.000 -3.623 13.067) 13.560 7.870 ( 0.000 -2.682 -11.187) 11.504 7.963 ( -0.000 2.151 12.251) 12.438 8.089 ( 0.000 1.815 -8.467) 8.659 8.194 ( -0.000 -0.236 0.267) 0.357 8.195 ( 0.000 1.779 0.104) 1.782 8.696 ( -0.000 -12.123 9.877) 15.637 8.981 ( 0.000 -3.465 -8.245) 8.944 9.629 ( -0.000 3.514 8.157) 8.882 9.917 ( 0.000 16.082 -16.812) 23.265 9.956 ( -0.000 -3.593 20.386) 20.700 10.351 ( 0.000 10.719 -12.324) 16.333 11.201 ( -0.000 -9.251 -5.953) 11.001 11.374 ( -0.000 3.227 6.049) 6.856 11.382 ( -0.000 -2.502 3.175) 4.042 11.613 ( 0.000 5.708 -5.100) 7.655 12.126 ( -0.000 -3.280 10.087) 10.607 12.265 ( 0.000 -0.214 -8.535) 8.537 13.721 ( -0.000 -7.213 16.715) 18.205 13.854 ( -0.000 -3.227 13.616) 13.993 13.960 ( 0.000 -4.717 -16.440) 17.104 14.067 ( 0.000 -2.437 -16.651) 16.829 14.403 ( -0.000 -0.017 23.444) 23.444 14.824 ( 0.000 6.683 -28.116) 28.899 15.471 ( -0.000 -12.721 18.215) 22.217 15.850 ( 0.000 -4.001 -13.983) 14.544 16.343 ( 0.000 5.239 1.448) 5.436 16.495 ( 0.000 13.979 1.612) 14.072 20.646 ( -0.000 -0.107 1.379) 1.383 20.661 ( 0.000 -0.074 -1.792) 1.793 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( -0.000 0.000 3.758) 3.758 2.149 ( 0.000 -0.000 -1.347) 1.347 2.172 ( -0.000 0.000 8.152) 8.152 2.172 ( -0.000 0.000 8.152) 8.152 2.354 ( -0.000 -0.000 -2.337) 2.337 2.354 ( 0.000 0.000 -2.337) 2.337 2.608 ( -0.000 0.000 10.184) 10.184 2.608 ( -0.000 0.000 10.184) 10.184 2.877 ( -0.000 0.000 8.532) 8.532 2.877 ( -0.000 0.000 8.532) 8.532 2.946 ( 0.000 -0.000 -9.663) 9.663 2.946 ( 0.000 -0.000 -9.663) 9.663 3.135 ( -0.000 0.000 5.446) 5.446 3.204 ( -0.000 0.000 5.997) 5.997 3.296 ( 0.000 -0.000 -10.829) 10.829 3.296 ( 0.000 -0.000 -10.829) 10.829 3.597 ( 0.000 -0.000 -0.088) 0.088 3.616 ( -0.000 0.000 3.283) 3.283 4.285 ( -0.000 0.000 1.051) 1.051 4.386 ( -0.000 -0.000 2.805) 2.805 4.386 ( 0.000 0.000 2.805) 2.805 4.412 ( 0.000 -0.000 -7.153) 7.153 4.523 ( 0.000 -0.000 -3.497) 3.497 4.523 ( 0.000 -0.000 -3.497) 3.497 4.754 ( -0.000 0.000 1.327) 1.327 4.860 ( 0.000 -0.000 -4.619) 4.619 4.895 ( -0.000 -0.000 0.857) 0.857 4.895 ( -0.000 0.000 0.857) 0.857 5.043 ( 0.000 -0.000 -6.183) 6.183 5.043 ( 0.000 -0.000 -6.183) 6.183 5.624 ( -0.000 0.000 13.886) 13.886 5.624 ( -0.000 0.000 13.886) 13.886 6.185 ( 0.000 -0.000 -13.127) 13.127 6.185 ( 0.000 -0.000 -13.127) 13.127 7.334 ( -0.000 0.000 9.357) 9.357 7.571 ( 0.000 -0.000 -3.993) 3.993 7.679 ( -0.000 0.000 11.438) 11.438 7.679 ( -0.000 0.000 11.438) 11.438 8.100 ( -0.000 0.000 5.061) 5.061 8.112 ( 0.000 -0.000 -8.882) 8.882 8.112 ( 0.000 -0.000 -8.882) 8.882 8.180 ( -0.000 0.000 3.905) 3.905 8.981 ( -0.000 0.000 14.925) 14.925 8.981 ( -0.000 0.000 14.925) 14.925 9.531 ( 0.000 -0.000 -14.666) 14.666 9.531 ( 0.000 0.000 -14.666) 14.666 9.794 ( -0.000 0.000 15.561) 15.561 10.586 ( 0.000 -0.000 -24.971) 24.971 11.291 ( -0.000 0.000 6.127) 6.127 11.291 ( -0.000 0.000 6.127) 6.127 11.476 ( -0.000 -0.000 -3.617) 3.617 11.476 ( 0.000 -0.000 -3.617) 3.617 12.053 ( -0.000 0.000 10.639) 10.639 12.315 ( 0.000 -0.000 -2.097) 2.097 13.685 ( -0.000 0.000 15.451) 15.451 13.685 ( -0.000 0.000 15.451) 15.451 14.078 ( -0.000 0.000 18.050) 18.050 14.307 ( 0.000 -0.000 -16.021) 16.021 14.307 ( 0.000 -0.000 -16.021) 16.021 15.116 ( 0.000 -0.000 -35.333) 35.333 15.676 ( -0.000 0.000 21.690) 21.690 15.676 ( -0.000 0.000 21.690) 21.690 16.307 ( 0.000 -0.000 -11.483) 11.483 16.307 ( 0.000 0.000 -11.483) 11.483 20.642 ( -0.000 0.000 0.337) 0.337 20.677 ( 0.000 -0.000 -1.344) 1.344 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -5.971 -3.447 -0.303) 6.901 2.155 ( 3.251 1.877 2.762) 4.660 2.213 ( -2.293 -1.324 6.166) 6.711 2.237 ( -4.307 -2.487 7.378) 8.897 2.296 ( 3.528 2.037 -3.820) 5.584 2.337 ( -0.548 -0.316 -6.157) 6.189 2.698 ( 0.690 0.399 7.357) 7.400 2.766 ( 2.269 1.310 7.469) 7.915 2.778 ( -2.597 -1.499 -7.124) 7.729 2.836 ( -3.094 -1.787 -5.522) 6.577 2.915 ( -4.954 -2.860 6.863) 8.934 3.032 ( -4.787 -2.764 2.334) 6.000 3.059 ( -1.290 -0.745 2.667) 3.054 3.120 ( -1.664 -0.961 -11.827) 11.982 3.273 ( 2.427 1.401 1.235) 3.063 3.281 ( 2.824 1.631 -0.737) 3.343 3.659 ( 5.275 3.046 2.527) 6.595 3.687 ( 5.928 3.422 -2.717) 7.364 4.198 ( -11.036 -6.372 4.560) 13.535 4.321 ( -0.810 -0.468 -3.841) 3.953 4.405 ( -1.299 -0.750 -2.247) 2.702 4.452 ( 3.257 1.880 2.101) 4.308 4.519 ( 5.181 2.991 0.449) 5.999 4.545 ( 4.077 2.354 -2.143) 5.172 4.810 ( -0.297 -0.171 -2.390) 2.415 4.811 ( 3.139 1.812 -0.129) 3.626 4.915 ( 0.436 0.252 2.344) 2.398 4.935 ( 0.801 0.462 3.668) 3.783 4.964 ( 0.643 0.371 -4.976) 5.031 4.993 ( 1.148 0.663 -5.434) 5.593 5.720 ( -3.566 -2.059 15.771) 16.300 5.911 ( -4.501 -2.599 -15.931) 16.757 5.921 ( 6.357 3.670 16.676) 18.220 6.108 ( 4.788 2.764 -15.874) 16.809 7.362 ( -7.024 -4.055 7.106) 10.783 7.438 ( -7.732 -4.464 -5.692) 10.588 7.771 ( -2.630 -1.519 12.665) 13.024 7.894 ( 3.001 1.733 13.632) 14.065 7.909 ( -3.897 -2.250 -11.878) 12.701 8.060 ( 3.737 2.158 -12.019) 12.771 8.165 ( 0.271 0.157 4.314) 4.325 8.199 ( 0.175 0.101 -0.648) 0.679 8.953 ( -8.084 -4.667 12.268) 15.416 9.071 ( -14.121 -8.153 -13.006) 20.857 9.436 ( 14.798 8.544 17.403) 24.389 9.626 ( 11.246 6.493 -13.436) 18.686 10.035 ( 4.591 2.651 17.415) 18.204 10.272 ( -1.874 -1.082 -24.032) 24.129 11.271 ( -6.434 -3.714 5.943) 9.514 11.404 ( 0.956 0.552 -5.338) 5.451 11.431 ( 1.841 1.063 2.284) 3.120 11.471 ( 3.485 2.012 -1.040) 4.156 12.166 ( -0.607 -0.351 9.508) 9.534 12.260 ( -0.638 -0.368 -6.726) 6.766 13.834 ( -3.612 -2.085 17.080) 17.582 13.884 ( -1.628 -0.940 17.737) 17.836 14.043 ( -4.681 -2.702 -18.631) 19.399 14.083 ( -2.791 -1.612 -13.115) 13.505 14.405 ( 5.674 3.276 22.339) 23.280 14.722 ( 0.929 0.537 -31.426) 31.444 15.738 ( -8.727 -5.038 19.412) 21.872 15.919 ( -11.752 -6.785 -15.962) 20.951 16.108 ( 7.623 4.401 18.966) 20.909 16.374 ( 13.516 7.804 -15.591) 22.060 20.647 ( -0.196 -0.113 1.026) 1.051 20.662 ( 0.107 0.062 -1.348) 1.354 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/22638 10.0 1834.700 1834.700 2290.435 0.000 -0.000 -0.000 3/22638 20.0 264.719 264.719 301.294 0.000 -0.000 -0.000 3/22638 30.0 88.693 88.693 99.568 0.000 -0.000 -0.000 3/22638 40.0 44.075 44.075 49.109 0.000 -0.000 -0.000 3/22638 50.0 27.381 27.381 30.313 0.000 -0.000 -0.000 3/22638 60.0 19.356 19.356 21.340 0.000 -0.000 -0.000 3/22638 70.0 14.819 14.819 16.298 0.000 -0.000 -0.000 3/22638 80.0 11.959 11.959 13.137 0.000 -0.000 -0.000 3/22638 90.0 10.013 10.013 10.995 0.000 -0.000 -0.000 3/22638 100.0 8.613 8.613 9.460 0.000 -0.000 -0.000 3/22638 110.0 7.560 7.560 8.311 0.000 -0.000 -0.000 3/22638 120.0 6.741 6.741 7.421 0.000 -0.000 -0.000 3/22638 130.0 6.086 6.086 6.713 0.000 -0.000 -0.000 3/22638 140.0 5.551 5.551 6.136 0.000 -0.000 -0.000 3/22638 150.0 5.105 5.105 5.656 0.000 -0.000 -0.000 3/22638 160.0 4.728 4.728 5.251 0.000 -0.000 -0.000 3/22638 170.0 4.405 4.405 4.905 0.000 -0.000 -0.000 3/22638 180.0 4.124 4.124 4.604 0.000 -0.000 -0.000 3/22638 190.0 3.879 3.879 4.341 0.000 -0.000 -0.000 3/22638 200.0 3.662 3.662 4.108 0.000 -0.000 -0.000 3/22638 210.0 3.468 3.468 3.901 0.000 -0.000 -0.000 3/22638 220.0 3.295 3.295 3.714 0.000 -0.000 -0.000 3/22638 230.0 3.139 3.139 3.546 0.000 -0.000 -0.000 3/22638 240.0 2.997 2.997 3.393 0.000 -0.000 -0.000 3/22638 250.0 2.868 2.868 3.253 0.000 -0.000 -0.000 3/22638 260.0 2.750 2.750 3.125 0.000 -0.000 -0.000 3/22638 270.0 2.641 2.641 3.007 0.000 -0.000 -0.000 3/22638 280.0 2.541 2.541 2.897 0.000 -0.000 -0.000 3/22638 290.0 2.448 2.448 2.796 0.000 -0.000 -0.000 3/22638 300.0 2.362 2.362 2.702 0.000 -0.000 -0.000 3/22638 310.0 2.282 2.282 2.614 0.000 -0.000 -0.000 3/22638 320.0 2.208 2.208 2.531 0.000 -0.000 -0.000 3/22638 330.0 2.138 2.138 2.454 0.000 -0.000 -0.000 3/22638 340.0 2.072 2.072 2.382 0.000 -0.000 -0.000 3/22638 350.0 2.011 2.011 2.314 0.000 -0.000 -0.000 3/22638 360.0 1.953 1.953 2.249 0.000 -0.000 -0.000 3/22638 370.0 1.898 1.898 2.188 0.000 -0.000 -0.000 3/22638 380.0 1.847 1.847 2.131 0.000 -0.000 -0.000 3/22638 390.0 1.798 1.798 2.076 0.000 -0.000 -0.000 3/22638 400.0 1.752 1.752 2.024 0.000 -0.000 -0.000 3/22638 410.0 1.708 1.708 1.975 0.000 -0.000 -0.000 3/22638 420.0 1.666 1.666 1.928 0.000 -0.000 -0.000 3/22638 430.0 1.626 1.626 1.883 0.000 -0.000 -0.000 3/22638 440.0 1.588 1.588 1.841 0.000 -0.000 -0.000 3/22638 450.0 1.552 1.552 1.800 0.000 -0.000 -0.000 3/22638 460.0 1.518 1.518 1.761 0.000 -0.000 -0.000 3/22638 470.0 1.485 1.485 1.723 0.000 -0.000 -0.000 3/22638 480.0 1.453 1.453 1.688 0.000 -0.000 -0.000 3/22638 490.0 1.423 1.423 1.653 0.000 -0.000 -0.000 3/22638 500.0 1.394 1.394 1.620 0.000 -0.000 -0.000 3/22638 510.0 1.366 1.366 1.589 0.000 -0.000 -0.000 3/22638 520.0 1.339 1.339 1.558 0.000 -0.000 -0.000 3/22638 530.0 1.314 1.314 1.529 0.000 -0.000 -0.000 3/22638 540.0 1.289 1.289 1.501 0.000 -0.000 -0.000 3/22638 550.0 1.265 1.265 1.473 0.000 -0.000 -0.000 3/22638 560.0 1.242 1.242 1.447 0.000 -0.000 -0.000 3/22638 570.0 1.220 1.220 1.422 0.000 -0.000 -0.000 3/22638 580.0 1.199 1.199 1.397 0.000 -0.000 -0.000 3/22638 590.0 1.178 1.178 1.374 0.000 -0.000 -0.000 3/22638 600.0 1.158 1.158 1.351 0.000 -0.000 -0.000 3/22638 610.0 1.139 1.139 1.329 0.000 -0.000 -0.000 3/22638 620.0 1.121 1.121 1.308 0.000 -0.000 -0.000 3/22638 630.0 1.103 1.103 1.287 0.000 -0.000 -0.000 3/22638 640.0 1.085 1.085 1.267 0.000 -0.000 -0.000 3/22638 650.0 1.068 1.068 1.247 0.000 -0.000 -0.000 3/22638 660.0 1.052 1.052 1.229 0.000 -0.000 -0.000 3/22638 670.0 1.036 1.036 1.210 0.000 -0.000 -0.000 3/22638 680.0 1.021 1.021 1.193 0.000 -0.000 -0.000 3/22638 690.0 1.006 1.006 1.175 0.000 -0.000 -0.000 3/22638 700.0 0.991 0.991 1.159 0.000 -0.000 -0.000 3/22638 710.0 0.977 0.977 1.142 0.000 -0.000 -0.000 3/22638 720.0 0.963 0.963 1.127 0.000 -0.000 -0.000 3/22638 730.0 0.950 0.950 1.111 0.000 -0.000 -0.000 3/22638 740.0 0.937 0.937 1.096 0.000 -0.000 -0.000 3/22638 750.0 0.925 0.925 1.082 0.000 -0.000 -0.000 3/22638 760.0 0.912 0.912 1.067 0.000 -0.000 -0.000 3/22638 770.0 0.900 0.900 1.054 0.000 -0.000 -0.000 3/22638 780.0 0.889 0.889 1.040 0.000 -0.000 -0.000 3/22638 790.0 0.877 0.877 1.027 0.000 -0.000 -0.000 3/22638 800.0 0.866 0.866 1.014 0.000 -0.000 -0.000 3/22638 810.0 0.856 0.856 1.002 0.000 -0.000 -0.000 3/22638 820.0 0.845 0.845 0.990 0.000 -0.000 -0.000 3/22638 830.0 0.835 0.835 0.978 0.000 -0.000 -0.000 3/22638 840.0 0.825 0.825 0.966 0.000 -0.000 -0.000 3/22638 850.0 0.815 0.815 0.955 0.000 -0.000 -0.000 3/22638 860.0 0.806 0.806 0.944 0.000 -0.000 -0.000 3/22638 870.0 0.796 0.796 0.933 0.000 -0.000 -0.000 3/22638 880.0 0.787 0.787 0.922 0.000 -0.000 -0.000 3/22638 890.0 0.778 0.778 0.912 0.000 -0.000 -0.000 3/22638 900.0 0.770 0.770 0.902 0.000 -0.000 -0.000 3/22638 910.0 0.761 0.761 0.892 0.000 -0.000 -0.000 3/22638 920.0 0.753 0.753 0.882 0.000 -0.000 -0.000 3/22638 930.0 0.745 0.745 0.873 0.000 -0.000 -0.000 3/22638 940.0 0.737 0.737 0.864 0.000 -0.000 -0.000 3/22638 950.0 0.729 0.729 0.854 0.000 -0.000 -0.000 3/22638 960.0 0.721 0.721 0.846 0.000 -0.000 -0.000 3/22638 970.0 0.714 0.714 0.837 0.000 -0.000 -0.000 3/22638 980.0 0.706 0.706 0.828 0.000 -0.000 -0.000 3/22638 990.0 0.699 0.699 0.820 0.000 -0.000 -0.000 3/22638 1000.0 0.692 0.692 0.812 0.000 -0.000 -0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:08:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|