----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:03:19]------------------------- 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-3m (166) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.973908910699177 2.294337379327218 4.956879826666661 b -3.973908910699169 2.294337379327218 4.956879826666661 c 0.000000000000004 -4.588674758654442 4.956879826666661 Atomic positions (fractional): *1 N 0.79892022746917 0.17422340121386 0.79892022746917 14.007 2 N 0.79892022746917 0.79892022746917 0.17422340121386 14.007 3 N 0.17422340121386 0.79892022746917 0.79892022746917 14.007 4 N 0.82577659878614 0.20107977253083 0.20107977253083 14.007 5 N 0.20107977253083 0.82577659878614 0.20107977253083 14.007 6 N 0.20107977253083 0.20107977253083 0.82577659878614 14.007 *7 O 0.91185953175968 0.28310938062662 0.28310938062662 15.999 8 O 0.08814046824032 0.71689061937338 0.71689061937338 15.999 9 O 0.71689061937337 0.71689061937338 0.08814046824032 15.999 10 O 0.71689061937337 0.08814046824032 0.71689061937338 15.999 *11 O 0.24169706100041 0.62618752420005 0.24169706100041 15.999 12 O 0.24169706100041 0.24169706100041 0.62618752420004 15.999 13 O 0.62618752420005 0.24169706100041 0.24169706100041 15.999 14 O 0.37381247579995 0.75830293899959 0.75830293899959 15.999 15 O 0.75830293899959 0.37381247579996 0.75830293899959 15.999 16 O 0.75830293899959 0.75830293899959 0.37381247579995 15.999 17 O 0.28310938062663 0.91185953175968 0.28310938062662 15.999 18 O 0.28310938062663 0.28310938062662 0.91185953175968 15.999 *19 Na 0.73424638198523 0.73424638198523 0.73424638198523 22.990 20 Na 0.26575361801477 0.26575361801478 0.26575361801477 22.990 *21 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *22 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.947817821398346 0.000000000000000 0.000000000000000 b -3.973908910699173 6.883012137981660 0.000000000000000 c 0.000000000000000 0.000000000000000 14.870639479999999 Atomic positions (fractional): *1 N 0.54156560875177 0.45843439124823 0.25735461871740 14.007 > 1 2 N 0.54156560875177 0.08313121750354 0.25735461871740 14.007 > 2 3 N 0.91686878249646 0.45843439124823 0.25735461871740 14.007 > 3 4 N 0.74979788417021 0.87489894208510 0.07597871461593 14.007 > 4 5 N 0.12510105791490 0.87489894208510 0.07597871461593 14.007 > 5 6 N 0.12510105791490 0.25020211582979 0.07597871461593 14.007 > 6 7 N 0.20823227541844 0.79176772458156 0.59068795205073 14.007 > 1 8 N 0.20823227541844 0.41646455083687 0.59068795205073 14.007 > 2 9 N 0.58353544916313 0.79176772458156 0.59068795205073 14.007 > 3 10 N 0.41646455083687 0.20823227541844 0.40931204794927 14.007 > 4 11 N 0.79176772458156 0.20823227541844 0.40931204794927 14.007 > 5 12 N 0.79176772458156 0.58353544916313 0.40931204794927 14.007 > 6 13 N 0.87489894208510 0.12510105791490 0.92402128538407 14.007 > 1 14 N 0.87489894208510 0.74979788417021 0.92402128538407 14.007 > 2 15 N 0.25020211582979 0.12510105791490 0.92402128538407 14.007 > 3 16 N 0.08313121750354 0.54156560875177 0.74264538128260 14.007 > 4 17 N 0.45843439124823 0.54156560875177 0.74264538128260 14.007 > 5 18 N 0.45843439124823 0.91686878249646 0.74264538128260 14.007 > 6 *19 O 0.75250010075537 0.87625005037769 0.15935943100431 15.999 > 7 20 O 0.91416656591129 0.45708328295565 0.17397390232902 15.999 > 8 21 O 0.54291671704435 0.08583343408871 0.17397390232902 15.999 > 9 22 O 0.54291671704435 0.45708328295565 0.17397390232902 15.999 > 10 *23 O 0.20516984560012 0.79483015439988 0.03652721540029 15.999 > 11 24 O 0.20516984560012 0.41033969120024 0.03652721540029 15.999 > 12 25 O 0.58966030879975 0.79483015439988 0.03652721540029 15.999 > 13 26 O 0.07700635786691 0.53850317893346 0.29680611793304 15.999 > 14 27 O 0.46149682106654 0.53850317893346 0.29680611793304 15.999 > 15 28 O 0.46149682106654 0.92299364213309 0.29680611793304 15.999 > 16 29 O 0.12374994962231 0.87625005037769 0.15935943100431 15.999 > 17 30 O 0.12374994962231 0.24749989924463 0.15935943100431 15.999 > 18 31 O 0.41916676742204 0.20958338371102 0.49269276433764 15.999 > 7 32 O 0.58083323257796 0.79041661628898 0.50730723566235 15.999 > 8 33 O 0.20958338371102 0.41916676742204 0.50730723566235 15.999 > 9 34 O 0.20958338371102 0.79041661628898 0.50730723566235 15.999 > 10 35 O 0.87183651226679 0.12816348773321 0.36986054873362 15.999 > 11 36 O 0.87183651226679 0.74367302453358 0.36986054873362 15.999 > 12 37 O 0.25632697546642 0.12816348773321 0.36986054873362 15.999 > 13 38 O 0.74367302453358 0.87183651226679 0.63013945126638 15.999 > 14 39 O 0.12816348773321 0.87183651226679 0.63013945126638 15.999 > 15 40 O 0.12816348773321 0.25632697546642 0.63013945126638 15.999 > 16 41 O 0.79041661628898 0.20958338371102 0.49269276433764 15.999 > 17 42 O 0.79041661628898 0.58083323257796 0.49269276433764 15.999 > 18 43 O 0.08583343408871 0.54291671704435 0.82602609767098 15.999 > 7 44 O 0.24749989924463 0.12374994962231 0.84064056899569 15.999 > 8 45 O 0.87625005037769 0.75250010075537 0.84064056899569 15.999 > 9 46 O 0.87625005037769 0.12374994962231 0.84064056899569 15.999 > 10 47 O 0.53850317893346 0.46149682106654 0.70319388206696 15.999 > 11 48 O 0.53850317893346 0.07700635786691 0.70319388206696 15.999 > 12 49 O 0.92299364213309 0.46149682106654 0.70319388206696 15.999 > 13 50 O 0.41033969120024 0.20516984560012 0.96347278459971 15.999 > 14 51 O 0.79483015439988 0.20516984560012 0.96347278459971 15.999 > 15 52 O 0.79483015439988 0.58966030879975 0.96347278459971 15.999 > 16 53 O 0.45708328295565 0.54291671704435 0.82602609767098 15.999 > 17 54 O 0.45708328295565 0.91416656591129 0.82602609767098 15.999 > 18 *55 Na 0.33333333333333 0.66666666666667 0.40091304865189 22.990 > 19 56 Na 0.33333333333333 0.66666666666667 0.93242028468144 22.990 > 20 *57 Na 0.33333333333333 0.66666666666667 0.16666666666667 22.990 > 21 58 Na 0.00000000000000 0.00000000000000 0.73424638198523 22.990 > 19 59 Na 0.00000000000000 0.00000000000000 0.26575361801477 22.990 > 20 60 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 21 61 Na 0.66666666666667 0.33333333333333 0.06757971531856 22.990 > 19 62 Na 0.66666666666667 0.33333333333333 0.59908695134811 22.990 > 20 63 Na 0.66666666666667 0.33333333333333 0.83333333333333 22.990 > 21 *64 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 > 22 65 Ir 0.66666666666667 0.33333333333333 0.33333333333333 192.217 > 22 66 Ir 0.33333333333333 0.66666666666667 0.66666666666667 192.217 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.947817821398346 0.000000000000000 0.000000000000000 b -3.973908910699173 6.883012137981660 0.000000000000000 c 0.000000000000000 0.000000000000000 14.870639479999999 Atomic positions (fractional): *1 N 0.54156560875177 0.45843439124823 0.25735461871740 14.007 > 1 2 N 0.54156560875177 0.08313121750354 0.25735461871740 14.007 > 2 3 N 0.91686878249646 0.45843439124823 0.25735461871740 14.007 > 3 4 N 0.74979788417021 0.87489894208510 0.07597871461593 14.007 > 4 5 N 0.12510105791490 0.87489894208510 0.07597871461593 14.007 > 5 6 N 0.12510105791490 0.25020211582979 0.07597871461593 14.007 > 6 7 N 0.20823227541844 0.79176772458156 0.59068795205073 14.007 > 1 8 N 0.20823227541844 0.41646455083687 0.59068795205073 14.007 > 2 9 N 0.58353544916313 0.79176772458156 0.59068795205073 14.007 > 3 10 N 0.41646455083687 0.20823227541844 0.40931204794927 14.007 > 4 11 N 0.79176772458156 0.20823227541844 0.40931204794927 14.007 > 5 12 N 0.79176772458156 0.58353544916313 0.40931204794927 14.007 > 6 13 N 0.87489894208510 0.12510105791490 0.92402128538407 14.007 > 1 14 N 0.87489894208510 0.74979788417021 0.92402128538407 14.007 > 2 15 N 0.25020211582979 0.12510105791490 0.92402128538407 14.007 > 3 16 N 0.08313121750354 0.54156560875177 0.74264538128260 14.007 > 4 17 N 0.45843439124823 0.54156560875177 0.74264538128260 14.007 > 5 18 N 0.45843439124823 0.91686878249646 0.74264538128260 14.007 > 6 *19 O 0.75250010075537 0.87625005037769 0.15935943100431 15.999 > 7 20 O 0.91416656591129 0.45708328295565 0.17397390232902 15.999 > 8 21 O 0.54291671704435 0.08583343408871 0.17397390232902 15.999 > 9 22 O 0.54291671704435 0.45708328295565 0.17397390232902 15.999 > 10 *23 O 0.20516984560012 0.79483015439988 0.03652721540029 15.999 > 11 24 O 0.20516984560012 0.41033969120024 0.03652721540029 15.999 > 12 25 O 0.58966030879975 0.79483015439988 0.03652721540029 15.999 > 13 26 O 0.07700635786691 0.53850317893346 0.29680611793304 15.999 > 14 27 O 0.46149682106654 0.53850317893346 0.29680611793304 15.999 > 15 28 O 0.46149682106654 0.92299364213309 0.29680611793304 15.999 > 16 29 O 0.12374994962231 0.87625005037769 0.15935943100431 15.999 > 17 30 O 0.12374994962231 0.24749989924463 0.15935943100431 15.999 > 18 31 O 0.41916676742204 0.20958338371102 0.49269276433764 15.999 > 7 32 O 0.58083323257796 0.79041661628898 0.50730723566235 15.999 > 8 33 O 0.20958338371102 0.41916676742204 0.50730723566235 15.999 > 9 34 O 0.20958338371102 0.79041661628898 0.50730723566235 15.999 > 10 35 O 0.87183651226679 0.12816348773321 0.36986054873362 15.999 > 11 36 O 0.87183651226679 0.74367302453358 0.36986054873362 15.999 > 12 37 O 0.25632697546642 0.12816348773321 0.36986054873362 15.999 > 13 38 O 0.74367302453358 0.87183651226679 0.63013945126638 15.999 > 14 39 O 0.12816348773321 0.87183651226679 0.63013945126638 15.999 > 15 40 O 0.12816348773321 0.25632697546642 0.63013945126638 15.999 > 16 41 O 0.79041661628898 0.20958338371102 0.49269276433764 15.999 > 17 42 O 0.79041661628898 0.58083323257796 0.49269276433764 15.999 > 18 43 O 0.08583343408871 0.54291671704435 0.82602609767098 15.999 > 7 44 O 0.24749989924463 0.12374994962231 0.84064056899569 15.999 > 8 45 O 0.87625005037769 0.75250010075537 0.84064056899569 15.999 > 9 46 O 0.87625005037769 0.12374994962231 0.84064056899569 15.999 > 10 47 O 0.53850317893346 0.46149682106654 0.70319388206696 15.999 > 11 48 O 0.53850317893346 0.07700635786691 0.70319388206696 15.999 > 12 49 O 0.92299364213309 0.46149682106654 0.70319388206696 15.999 > 13 50 O 0.41033969120024 0.20516984560012 0.96347278459971 15.999 > 14 51 O 0.79483015439988 0.20516984560012 0.96347278459971 15.999 > 15 52 O 0.79483015439988 0.58966030879975 0.96347278459971 15.999 > 16 53 O 0.45708328295565 0.54291671704435 0.82602609767098 15.999 > 17 54 O 0.45708328295565 0.91416656591129 0.82602609767098 15.999 > 18 *55 Na 0.33333333333333 0.66666666666667 0.40091304865189 22.990 > 19 56 Na 0.33333333333333 0.66666666666667 0.93242028468144 22.990 > 20 *57 Na 0.33333333333333 0.66666666666667 0.16666666666667 22.990 > 21 58 Na 0.00000000000000 0.00000000000000 0.73424638198523 22.990 > 19 59 Na 0.00000000000000 0.00000000000000 0.26575361801477 22.990 > 20 60 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 21 61 Na 0.66666666666667 0.33333333333333 0.06757971531856 22.990 > 19 62 Na 0.66666666666667 0.33333333333333 0.59908695134811 22.990 > 20 63 Na 0.66666666666667 0.33333333333333 0.83333333333333 22.990 > 21 *64 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 > 22 65 Ir 0.66666666666667 0.33333333333333 0.33333333333333 192.217 > 22 66 Ir 0.33333333333333 0.66666666666667 0.66666666666667 192.217 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8426491 -0.0000000 0.0000000 0.0000000 2.8426491 0.0000000 0.0000000 0.0000000 3.2753453 -------------------------- Born effective charges -------------------------- 1 N 1.5968594 -0.7348173 -0.1780356 -0.7348173 0.7483654 0.1027889 -0.1108697 0.0640106 2.3277427 2 N 0.3241185 -0.0000000 0.0000000 -0.0000000 2.0211063 -0.2055778 0.0000000 -0.1280213 2.3277427 3 N 1.5968594 0.7348173 0.1780356 0.7348173 0.7483654 0.1027889 0.1108697 0.0640106 2.3277427 4 N 1.5968594 0.7348173 0.1780356 0.7348173 0.7483654 0.1027889 0.1108697 0.0640106 2.3277427 5 N 1.5968594 -0.7348173 -0.1780356 -0.7348173 0.7483654 0.1027889 -0.1108697 0.0640106 2.3277427 6 N 0.3241185 -0.0000000 0.0000000 -0.0000000 2.0211063 -0.2055778 0.0000000 -0.1280213 2.3277427 7 O -0.7586994 -0.1750487 0.1207989 -0.1750487 -0.5565706 0.0697433 0.2775778 0.1602596 -1.9310453 8 O -0.7586994 -0.1750487 0.1207989 -0.1750487 -0.5565706 0.0697433 0.2775778 0.1602596 -1.9310453 9 O -0.4555062 0.0000000 0.0000000 -0.0000000 -0.8597638 -0.1394866 0.0000000 -0.3205192 -1.9310453 10 O -0.7586994 0.1750487 -0.1207989 0.1750487 -0.5565706 0.0697433 -0.2775778 0.1602596 -1.9310453 11 O -1.5972456 0.6872158 0.2359702 0.6872158 -0.8037171 -0.1362375 0.2601416 -0.1501928 -0.9580090 12 O -0.4069529 0.0000000 -0.0000000 -0.0000000 -1.9940099 0.2724749 0.0000000 0.3003856 -0.9580090 13 O -1.5972456 -0.6872158 -0.2359702 -0.6872158 -0.8037171 -0.1362375 -0.2601416 -0.1501928 -0.9580090 14 O -1.5972456 -0.6872158 -0.2359702 -0.6872158 -0.8037171 -0.1362375 -0.2601416 -0.1501928 -0.9580090 15 O -1.5972456 0.6872158 0.2359702 0.6872158 -0.8037171 -0.1362375 0.2601416 -0.1501928 -0.9580090 16 O -0.4069529 0.0000000 -0.0000000 -0.0000000 -1.9940099 0.2724749 0.0000000 0.3003856 -0.9580090 17 O -0.7586994 0.1750487 -0.1207989 0.1750487 -0.5565706 0.0697433 -0.2775778 0.1602596 -1.9310453 18 O -0.4555062 0.0000000 0.0000000 -0.0000000 -0.8597638 -0.1394866 0.0000000 -0.3205192 -1.9310453 19 Na 1.1771456 -0.0000000 0.0000000 -0.0000000 1.1771456 0.0000000 0.0000000 0.0000000 1.4809320 20 Na 1.1771456 -0.0000000 0.0000000 -0.0000000 1.1771456 0.0000000 0.0000000 0.0000000 1.4809320 21 Na 1.4930068 -0.0000000 0.0000000 -0.0000000 1.4930068 0.0000000 0.0000000 0.0000000 0.9799100 22 Ir 0.2657260 -0.0000000 0.0000000 -0.0000000 0.2657260 0.0000000 0.0000000 0.0000000 -0.5739042 ---------------------------------------------------------------------------- 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: 8211/8211 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 628 Number of blocks in projector: 448 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: 119 Use standard eigh solver. Tree of FC basis block matrices: - (628, 607), data: False |-- (119, 113), 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: 0.310 Solver_block: 200 / 240 - Time: 0.323 Solver_block: 240 / 240 - Time: 0.146 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.791 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 198/198 Permutation basis: 8211/8211 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 628 Number of blocks in projector: 448 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: 119 Use standard eigh solver. Tree of FC basis block matrices: - (628, 607), data: False |-- (119, 113), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:03:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:03:27]------------------------- 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-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.973908910699177 2.294337379327218 4.956879826666661 b -3.973908910699169 2.294337379327218 4.956879826666661 c 0.000000000000004 -4.588674758654442 4.956879826666661 Atomic positions (fractional): 1 N 0.79892022746917 0.17422340121386 0.79892022746917 14.007 2 N 0.79892022746917 0.79892022746917 0.17422340121386 14.007 3 N 0.17422340121386 0.79892022746917 0.79892022746917 14.007 4 N 0.82577659878614 0.20107977253083 0.20107977253083 14.007 5 N 0.20107977253083 0.82577659878614 0.20107977253083 14.007 6 N 0.20107977253083 0.20107977253083 0.82577659878614 14.007 7 O 0.91185953175968 0.28310938062662 0.28310938062662 15.999 8 O 0.08814046824032 0.71689061937338 0.71689061937338 15.999 9 O 0.71689061937337 0.71689061937338 0.08814046824032 15.999 10 O 0.71689061937337 0.08814046824032 0.71689061937338 15.999 11 O 0.24169706100041 0.62618752420005 0.24169706100041 15.999 12 O 0.24169706100041 0.24169706100041 0.62618752420004 15.999 13 O 0.62618752420005 0.24169706100041 0.24169706100041 15.999 14 O 0.37381247579995 0.75830293899959 0.75830293899959 15.999 15 O 0.75830293899959 0.37381247579996 0.75830293899959 15.999 16 O 0.75830293899959 0.75830293899959 0.37381247579995 15.999 17 O 0.28310938062663 0.91185953175968 0.28310938062662 15.999 18 O 0.28310938062663 0.28310938062662 0.91185953175968 15.999 19 Na 0.73424638198523 0.73424638198523 0.73424638198523 22.990 20 Na 0.26575361801477 0.26575361801478 0.26575361801477 22.990 21 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 22 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.947817821398346 0.000000000000000 0.000000000000000 b -3.973908910699173 6.883012137981660 0.000000000000000 c 0.000000000000000 0.000000000000000 14.870639479999999 Atomic positions (fractional): 1 N 0.54156560875177 0.45843439124823 0.25735461871740 14.007 > 1 2 N 0.54156560875177 0.08313121750354 0.25735461871740 14.007 > 2 3 N 0.91686878249646 0.45843439124823 0.25735461871740 14.007 > 3 4 N 0.74979788417021 0.87489894208510 0.07597871461593 14.007 > 4 5 N 0.12510105791490 0.87489894208510 0.07597871461593 14.007 > 5 6 N 0.12510105791490 0.25020211582979 0.07597871461593 14.007 > 6 7 N 0.20823227541844 0.79176772458156 0.59068795205073 14.007 > 1 8 N 0.20823227541844 0.41646455083687 0.59068795205073 14.007 > 2 9 N 0.58353544916313 0.79176772458156 0.59068795205073 14.007 > 3 10 N 0.41646455083687 0.20823227541844 0.40931204794927 14.007 > 4 11 N 0.79176772458156 0.20823227541844 0.40931204794927 14.007 > 5 12 N 0.79176772458156 0.58353544916313 0.40931204794927 14.007 > 6 13 N 0.87489894208510 0.12510105791490 0.92402128538407 14.007 > 1 14 N 0.87489894208510 0.74979788417021 0.92402128538407 14.007 > 2 15 N 0.25020211582979 0.12510105791490 0.92402128538407 14.007 > 3 16 N 0.08313121750354 0.54156560875177 0.74264538128260 14.007 > 4 17 N 0.45843439124823 0.54156560875177 0.74264538128260 14.007 > 5 18 N 0.45843439124823 0.91686878249646 0.74264538128260 14.007 > 6 19 O 0.75250010075537 0.87625005037769 0.15935943100431 15.999 > 19 20 O 0.91416656591129 0.45708328295565 0.17397390232902 15.999 > 20 21 O 0.54291671704435 0.08583343408871 0.17397390232902 15.999 > 21 22 O 0.54291671704435 0.45708328295565 0.17397390232902 15.999 > 22 23 O 0.20516984560012 0.79483015439988 0.03652721540029 15.999 > 23 24 O 0.20516984560012 0.41033969120024 0.03652721540029 15.999 > 24 25 O 0.58966030879975 0.79483015439988 0.03652721540029 15.999 > 25 26 O 0.07700635786691 0.53850317893346 0.29680611793304 15.999 > 26 27 O 0.46149682106654 0.53850317893346 0.29680611793304 15.999 > 27 28 O 0.46149682106654 0.92299364213309 0.29680611793304 15.999 > 28 29 O 0.12374994962231 0.87625005037769 0.15935943100431 15.999 > 29 30 O 0.12374994962231 0.24749989924463 0.15935943100431 15.999 > 30 31 O 0.41916676742204 0.20958338371102 0.49269276433764 15.999 > 19 32 O 0.58083323257796 0.79041661628898 0.50730723566235 15.999 > 20 33 O 0.20958338371102 0.41916676742204 0.50730723566235 15.999 > 21 34 O 0.20958338371102 0.79041661628898 0.50730723566235 15.999 > 22 35 O 0.87183651226679 0.12816348773321 0.36986054873362 15.999 > 23 36 O 0.87183651226679 0.74367302453358 0.36986054873362 15.999 > 24 37 O 0.25632697546642 0.12816348773321 0.36986054873362 15.999 > 25 38 O 0.74367302453358 0.87183651226679 0.63013945126638 15.999 > 26 39 O 0.12816348773321 0.87183651226679 0.63013945126638 15.999 > 27 40 O 0.12816348773321 0.25632697546642 0.63013945126638 15.999 > 28 41 O 0.79041661628898 0.20958338371102 0.49269276433764 15.999 > 29 42 O 0.79041661628898 0.58083323257796 0.49269276433764 15.999 > 30 43 O 0.08583343408871 0.54291671704435 0.82602609767098 15.999 > 19 44 O 0.24749989924463 0.12374994962231 0.84064056899569 15.999 > 20 45 O 0.87625005037769 0.75250010075537 0.84064056899569 15.999 > 21 46 O 0.87625005037769 0.12374994962231 0.84064056899569 15.999 > 22 47 O 0.53850317893346 0.46149682106654 0.70319388206696 15.999 > 23 48 O 0.53850317893346 0.07700635786691 0.70319388206696 15.999 > 24 49 O 0.92299364213309 0.46149682106654 0.70319388206696 15.999 > 25 50 O 0.41033969120024 0.20516984560012 0.96347278459971 15.999 > 26 51 O 0.79483015439988 0.20516984560012 0.96347278459971 15.999 > 27 52 O 0.79483015439988 0.58966030879975 0.96347278459971 15.999 > 28 53 O 0.45708328295565 0.54291671704435 0.82602609767098 15.999 > 29 54 O 0.45708328295565 0.91416656591129 0.82602609767098 15.999 > 30 55 Na 0.33333333333333 0.66666666666667 0.40091304865189 22.990 > 55 56 Na 0.33333333333333 0.66666666666667 0.93242028468144 22.990 > 56 57 Na 0.33333333333333 0.66666666666667 0.16666666666667 22.990 > 57 58 Na 0.00000000000000 0.00000000000000 0.73424638198523 22.990 > 55 59 Na 0.00000000000000 0.00000000000000 0.26575361801477 22.990 > 56 60 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 57 61 Na 0.66666666666667 0.33333333333333 0.06757971531856 22.990 > 55 62 Na 0.66666666666667 0.33333333333333 0.59908695134811 22.990 > 56 63 Na 0.66666666666667 0.33333333333333 0.83333333333333 22.990 > 57 64 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 > 64 65 Ir 0.66666666666667 0.33333333333333 0.33333333333333 192.217 > 64 66 Ir 0.33333333333333 0.66666666666667 0.66666666666667 192.217 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8426491 -0.0000000 0.0000000 0.0000000 2.8426491 0.0000000 0.0000000 0.0000000 3.2753453 -------------------------- Born effective charges -------------------------- 1 N 1.5968594 -0.7348173 -0.1780356 -0.7348173 0.7483654 0.1027889 -0.1108697 0.0640106 2.3277427 2 N 0.3241185 -0.0000000 0.0000000 -0.0000000 2.0211063 -0.2055778 0.0000000 -0.1280213 2.3277427 3 N 1.5968594 0.7348173 0.1780356 0.7348173 0.7483654 0.1027889 0.1108697 0.0640106 2.3277427 4 N 1.5968594 0.7348173 0.1780356 0.7348173 0.7483654 0.1027889 0.1108697 0.0640106 2.3277427 5 N 1.5968594 -0.7348173 -0.1780356 -0.7348173 0.7483654 0.1027889 -0.1108697 0.0640106 2.3277427 6 N 0.3241185 -0.0000000 0.0000000 -0.0000000 2.0211063 -0.2055778 0.0000000 -0.1280213 2.3277427 7 O -0.7586994 -0.1750487 0.1207989 -0.1750487 -0.5565706 0.0697433 0.2775778 0.1602596 -1.9310453 8 O -0.7586994 -0.1750487 0.1207989 -0.1750487 -0.5565706 0.0697433 0.2775778 0.1602596 -1.9310453 9 O -0.4555062 0.0000000 0.0000000 -0.0000000 -0.8597638 -0.1394866 0.0000000 -0.3205192 -1.9310453 10 O -0.7586994 0.1750487 -0.1207989 0.1750487 -0.5565706 0.0697433 -0.2775778 0.1602596 -1.9310453 11 O -1.5972456 0.6872158 0.2359702 0.6872158 -0.8037171 -0.1362375 0.2601416 -0.1501928 -0.9580090 12 O -0.4069529 0.0000000 -0.0000000 -0.0000000 -1.9940099 0.2724749 0.0000000 0.3003856 -0.9580090 13 O -1.5972456 -0.6872158 -0.2359702 -0.6872158 -0.8037171 -0.1362375 -0.2601416 -0.1501928 -0.9580090 14 O -1.5972456 -0.6872158 -0.2359702 -0.6872158 -0.8037171 -0.1362375 -0.2601416 -0.1501928 -0.9580090 15 O -1.5972456 0.6872158 0.2359702 0.6872158 -0.8037171 -0.1362375 0.2601416 -0.1501928 -0.9580090 16 O -0.4069529 0.0000000 -0.0000000 -0.0000000 -1.9940099 0.2724749 0.0000000 0.3003856 -0.9580090 17 O -0.7586994 0.1750487 -0.1207989 0.1750487 -0.5565706 0.0697433 -0.2775778 0.1602596 -1.9310453 18 O -0.4555062 0.0000000 0.0000000 -0.0000000 -0.8597638 -0.1394866 0.0000000 -0.3205192 -1.9310453 19 Na 1.1771456 -0.0000000 0.0000000 -0.0000000 1.1771456 0.0000000 0.0000000 0.0000000 1.4809320 20 Na 1.1771456 -0.0000000 0.0000000 -0.0000000 1.1771456 0.0000000 0.0000000 0.0000000 1.4809320 21 Na 1.4930068 -0.0000000 0.0000000 -0.0000000 1.4930068 0.0000000 0.0000000 0.0000000 0.9799100 22 Ir 0.2657260 -0.0000000 0.0000000 -0.0000000 0.2657260 0.0000000 0.0000000 0.0000000 -0.5739042 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, 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[ 23, 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[ 55, 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[ 57, 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[ 64, 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:03:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:03:34]------------------------- 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-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.973908910699177 2.294337379327218 4.956879826666661 b -3.973908910699169 2.294337379327218 4.956879826666661 c 0.000000000000004 -4.588674758654442 4.956879826666661 Atomic positions (fractional): 1 N 0.79892022746917 0.17422340121386 0.79892022746917 14.007 2 N 0.79892022746917 0.79892022746917 0.17422340121386 14.007 3 N 0.17422340121386 0.79892022746917 0.79892022746917 14.007 4 N 0.82577659878614 0.20107977253083 0.20107977253083 14.007 5 N 0.20107977253083 0.82577659878614 0.20107977253083 14.007 6 N 0.20107977253083 0.20107977253083 0.82577659878614 14.007 7 O 0.91185953175968 0.28310938062662 0.28310938062662 15.999 8 O 0.08814046824032 0.71689061937338 0.71689061937338 15.999 9 O 0.71689061937337 0.71689061937338 0.08814046824032 15.999 10 O 0.71689061937337 0.08814046824032 0.71689061937338 15.999 11 O 0.24169706100041 0.62618752420005 0.24169706100041 15.999 12 O 0.24169706100041 0.24169706100041 0.62618752420004 15.999 13 O 0.62618752420005 0.24169706100041 0.24169706100041 15.999 14 O 0.37381247579995 0.75830293899959 0.75830293899959 15.999 15 O 0.75830293899959 0.37381247579996 0.75830293899959 15.999 16 O 0.75830293899959 0.75830293899959 0.37381247579995 15.999 17 O 0.28310938062663 0.91185953175968 0.28310938062662 15.999 18 O 0.28310938062663 0.28310938062662 0.91185953175968 15.999 19 Na 0.73424638198523 0.73424638198523 0.73424638198523 22.990 20 Na 0.26575361801477 0.26575361801478 0.26575361801477 22.990 21 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 22 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.947817821398346 0.000000000000000 0.000000000000000 b -3.973908910699173 6.883012137981660 0.000000000000000 c 0.000000000000000 0.000000000000000 14.870639479999999 Atomic positions (fractional): 1 N 0.54156560875177 0.45843439124823 0.25735461871740 14.007 > 1 2 N 0.54156560875177 0.08313121750354 0.25735461871740 14.007 > 2 3 N 0.91686878249646 0.45843439124823 0.25735461871740 14.007 > 3 4 N 0.74979788417021 0.87489894208510 0.07597871461593 14.007 > 4 5 N 0.12510105791490 0.87489894208510 0.07597871461593 14.007 > 5 6 N 0.12510105791490 0.25020211582979 0.07597871461593 14.007 > 6 7 N 0.20823227541844 0.79176772458156 0.59068795205073 14.007 > 1 8 N 0.20823227541844 0.41646455083687 0.59068795205073 14.007 > 2 9 N 0.58353544916313 0.79176772458156 0.59068795205073 14.007 > 3 10 N 0.41646455083687 0.20823227541844 0.40931204794927 14.007 > 4 11 N 0.79176772458156 0.20823227541844 0.40931204794927 14.007 > 5 12 N 0.79176772458156 0.58353544916313 0.40931204794927 14.007 > 6 13 N 0.87489894208510 0.12510105791490 0.92402128538407 14.007 > 1 14 N 0.87489894208510 0.74979788417021 0.92402128538407 14.007 > 2 15 N 0.25020211582979 0.12510105791490 0.92402128538407 14.007 > 3 16 N 0.08313121750354 0.54156560875177 0.74264538128260 14.007 > 4 17 N 0.45843439124823 0.54156560875177 0.74264538128260 14.007 > 5 18 N 0.45843439124823 0.91686878249646 0.74264538128260 14.007 > 6 19 O 0.75250010075537 0.87625005037769 0.15935943100431 15.999 > 19 20 O 0.91416656591129 0.45708328295565 0.17397390232902 15.999 > 20 21 O 0.54291671704435 0.08583343408871 0.17397390232902 15.999 > 21 22 O 0.54291671704435 0.45708328295565 0.17397390232902 15.999 > 22 23 O 0.20516984560012 0.79483015439988 0.03652721540029 15.999 > 23 24 O 0.20516984560012 0.41033969120024 0.03652721540029 15.999 > 24 25 O 0.58966030879975 0.79483015439988 0.03652721540029 15.999 > 25 26 O 0.07700635786691 0.53850317893346 0.29680611793304 15.999 > 26 27 O 0.46149682106654 0.53850317893346 0.29680611793304 15.999 > 27 28 O 0.46149682106654 0.92299364213309 0.29680611793304 15.999 > 28 29 O 0.12374994962231 0.87625005037769 0.15935943100431 15.999 > 29 30 O 0.12374994962231 0.24749989924463 0.15935943100431 15.999 > 30 31 O 0.41916676742204 0.20958338371102 0.49269276433764 15.999 > 19 32 O 0.58083323257796 0.79041661628898 0.50730723566235 15.999 > 20 33 O 0.20958338371102 0.41916676742204 0.50730723566235 15.999 > 21 34 O 0.20958338371102 0.79041661628898 0.50730723566235 15.999 > 22 35 O 0.87183651226679 0.12816348773321 0.36986054873362 15.999 > 23 36 O 0.87183651226679 0.74367302453358 0.36986054873362 15.999 > 24 37 O 0.25632697546642 0.12816348773321 0.36986054873362 15.999 > 25 38 O 0.74367302453358 0.87183651226679 0.63013945126638 15.999 > 26 39 O 0.12816348773321 0.87183651226679 0.63013945126638 15.999 > 27 40 O 0.12816348773321 0.25632697546642 0.63013945126638 15.999 > 28 41 O 0.79041661628898 0.20958338371102 0.49269276433764 15.999 > 29 42 O 0.79041661628898 0.58083323257796 0.49269276433764 15.999 > 30 43 O 0.08583343408871 0.54291671704435 0.82602609767098 15.999 > 19 44 O 0.24749989924463 0.12374994962231 0.84064056899569 15.999 > 20 45 O 0.87625005037769 0.75250010075537 0.84064056899569 15.999 > 21 46 O 0.87625005037769 0.12374994962231 0.84064056899569 15.999 > 22 47 O 0.53850317893346 0.46149682106654 0.70319388206696 15.999 > 23 48 O 0.53850317893346 0.07700635786691 0.70319388206696 15.999 > 24 49 O 0.92299364213309 0.46149682106654 0.70319388206696 15.999 > 25 50 O 0.41033969120024 0.20516984560012 0.96347278459971 15.999 > 26 51 O 0.79483015439988 0.20516984560012 0.96347278459971 15.999 > 27 52 O 0.79483015439988 0.58966030879975 0.96347278459971 15.999 > 28 53 O 0.45708328295565 0.54291671704435 0.82602609767098 15.999 > 29 54 O 0.45708328295565 0.91416656591129 0.82602609767098 15.999 > 30 55 Na 0.33333333333333 0.66666666666667 0.40091304865189 22.990 > 55 56 Na 0.33333333333333 0.66666666666667 0.93242028468144 22.990 > 56 57 Na 0.33333333333333 0.66666666666667 0.16666666666667 22.990 > 57 58 Na 0.00000000000000 0.00000000000000 0.73424638198523 22.990 > 55 59 Na 0.00000000000000 0.00000000000000 0.26575361801477 22.990 > 56 60 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 57 61 Na 0.66666666666667 0.33333333333333 0.06757971531856 22.990 > 55 62 Na 0.66666666666667 0.33333333333333 0.59908695134811 22.990 > 56 63 Na 0.66666666666667 0.33333333333333 0.83333333333333 22.990 > 57 64 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 > 64 65 Ir 0.66666666666667 0.33333333333333 0.33333333333333 192.217 > 64 66 Ir 0.33333333333333 0.66666666666667 0.66666666666667 192.217 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8426491 -0.0000000 0.0000000 0.0000000 2.8426491 0.0000000 0.0000000 0.0000000 3.2753453 -------------------------- Born effective charges -------------------------- 1 N 1.5968594 -0.7348173 -0.1780356 -0.7348173 0.7483654 0.1027889 -0.1108697 0.0640106 2.3277427 2 N 0.3241185 -0.0000000 0.0000000 -0.0000000 2.0211063 -0.2055778 0.0000000 -0.1280213 2.3277427 3 N 1.5968594 0.7348173 0.1780356 0.7348173 0.7483654 0.1027889 0.1108697 0.0640106 2.3277427 4 N 1.5968594 0.7348173 0.1780356 0.7348173 0.7483654 0.1027889 0.1108697 0.0640106 2.3277427 5 N 1.5968594 -0.7348173 -0.1780356 -0.7348173 0.7483654 0.1027889 -0.1108697 0.0640106 2.3277427 6 N 0.3241185 -0.0000000 0.0000000 -0.0000000 2.0211063 -0.2055778 0.0000000 -0.1280213 2.3277427 7 O -0.7586994 -0.1750487 0.1207989 -0.1750487 -0.5565706 0.0697433 0.2775778 0.1602596 -1.9310453 8 O -0.7586994 -0.1750487 0.1207989 -0.1750487 -0.5565706 0.0697433 0.2775778 0.1602596 -1.9310453 9 O -0.4555062 0.0000000 0.0000000 -0.0000000 -0.8597638 -0.1394866 0.0000000 -0.3205192 -1.9310453 10 O -0.7586994 0.1750487 -0.1207989 0.1750487 -0.5565706 0.0697433 -0.2775778 0.1602596 -1.9310453 11 O -1.5972456 0.6872158 0.2359702 0.6872158 -0.8037171 -0.1362375 0.2601416 -0.1501928 -0.9580090 12 O -0.4069529 0.0000000 -0.0000000 -0.0000000 -1.9940099 0.2724749 0.0000000 0.3003856 -0.9580090 13 O -1.5972456 -0.6872158 -0.2359702 -0.6872158 -0.8037171 -0.1362375 -0.2601416 -0.1501928 -0.9580090 14 O -1.5972456 -0.6872158 -0.2359702 -0.6872158 -0.8037171 -0.1362375 -0.2601416 -0.1501928 -0.9580090 15 O -1.5972456 0.6872158 0.2359702 0.6872158 -0.8037171 -0.1362375 0.2601416 -0.1501928 -0.9580090 16 O -0.4069529 0.0000000 -0.0000000 -0.0000000 -1.9940099 0.2724749 0.0000000 0.3003856 -0.9580090 17 O -0.7586994 0.1750487 -0.1207989 0.1750487 -0.5565706 0.0697433 -0.2775778 0.1602596 -1.9310453 18 O -0.4555062 0.0000000 0.0000000 -0.0000000 -0.8597638 -0.1394866 0.0000000 -0.3205192 -1.9310453 19 Na 1.1771456 -0.0000000 0.0000000 -0.0000000 1.1771456 0.0000000 0.0000000 0.0000000 1.4809320 20 Na 1.1771456 -0.0000000 0.0000000 -0.0000000 1.1771456 0.0000000 0.0000000 0.0000000 1.4809320 21 Na 1.4930068 -0.0000000 0.0000000 -0.0000000 1.4930068 0.0000000 0.0000000 0.0000000 0.9799100 22 Ir 0.2657260 -0.0000000 0.0000000 -0.0000000 0.2657260 0.0000000 0.0000000 0.0000000 -0.5739042 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.64, Number of G-points: 295, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.976 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.307 ( 0.000 0.000 0.000) 0.000 4.731 ( 0.000 0.000 0.000) 0.000 4.731 ( 0.000 0.000 0.000) 0.000 4.786 ( 0.000 0.000 0.000) 0.000 4.786 ( 0.000 0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 5.095 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 6.217 ( 0.000 0.000 0.000) 0.000 6.217 ( 0.000 0.000 0.000) 0.000 6.356 ( 0.000 0.000 0.000) 0.000 6.356 ( 0.000 0.000 0.000) 0.000 7.157 ( 0.000 0.000 0.000) 0.000 7.520 ( 0.000 0.000 0.000) 0.000 8.406 ( 0.000 0.000 0.000) 0.000 8.406 ( 0.000 0.000 0.000) 0.000 8.415 ( 0.000 0.000 0.000) 0.000 8.415 ( 0.000 0.000 0.000) 0.000 8.646 ( 0.000 0.000 0.000) 0.000 8.852 ( 0.000 0.000 0.000) 0.000 8.852 ( 0.000 0.000 0.000) 0.000 9.758 ( 0.000 0.000 0.000) 0.000 9.889 ( 0.000 0.000 0.000) 0.000 11.148 ( 0.000 0.000 0.000) 0.000 11.148 ( 0.000 0.000 0.000) 0.000 12.453 ( 0.000 0.000 0.000) 0.000 15.202 ( 0.000 0.000 0.000) 0.000 16.625 ( 0.000 0.000 0.000) 0.000 16.625 ( 0.000 0.000 0.000) 0.000 19.273 ( 0.000 0.000 0.000) 0.000 19.814 ( 0.000 0.000 0.000) 0.000 19.814 ( 0.000 0.000 0.000) 0.000 24.761 ( 0.000 0.000 0.000) 0.000 24.761 ( 0.000 0.000 0.000) 0.000 24.986 ( 0.000 0.000 0.000) 0.000 25.091 ( 0.000 0.000 0.000) 0.000 25.091 ( 0.000 0.000 0.000) 0.000 25.651 ( 0.000 0.000 0.000) 0.000 39.948 ( 0.000 0.000 0.000) 0.000 39.948 ( 0.000 0.000 0.000) 0.000 40.333 ( 0.000 0.000 0.000) 0.000 40.480 ( 0.000 0.000 0.000) 0.000 40.480 ( 0.000 0.000 0.000) 0.000 42.472 ( 0.000 0.000 0.000) 0.000 43.654 ( 0.000 0.000 0.000) 0.000 43.654 ( 0.000 0.000 0.000) 0.000 44.056 ( 0.000 0.000 0.000) 0.000 44.056 ( 0.000 0.000 0.000) 0.000 44.350 ( 0.000 0.000 0.000) 0.000 45.240 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 14.857 8.578 2.192) 17.295 0.415 ( 14.796 8.543 10.584) 20.098 0.868 ( 32.709 18.884 17.253) 41.523 1.175 ( 15.383 8.881 4.111) 18.232 1.809 ( -3.813 -2.202 1.739) 4.734 1.852 ( 1.340 0.774 -1.012) 1.849 2.022 ( 10.786 6.227 8.236) 14.931 2.310 ( 8.196 4.732 -0.149) 9.465 2.381 ( 11.655 6.729 11.546) 17.732 3.521 ( -0.415 -0.240 -1.477) 1.553 3.683 ( 0.481 0.278 -7.654) 7.674 3.720 ( 2.165 1.250 3.216) 4.074 4.006 ( -4.177 -2.412 -1.704) 5.115 4.204 ( 2.547 1.470 -5.520) 6.255 4.226 ( -1.426 -0.823 0.423) 1.700 4.420 ( -3.485 -2.012 9.739) 10.537 4.654 ( -9.670 -5.583 3.893) 11.825 4.706 ( -2.138 -1.234 -1.125) 2.712 4.764 ( -0.624 -0.360 -2.360) 2.468 4.807 ( -1.276 -0.736 -0.696) 1.629 5.019 ( -1.318 -0.761 -1.220) 1.951 5.079 ( 1.477 0.853 -5.534) 5.790 5.284 ( 7.369 4.254 -0.984) 8.565 5.317 ( 9.082 5.244 -5.649) 11.912 6.169 ( -2.746 -1.586 -4.629) 5.611 6.230 ( 0.995 0.575 0.298) 1.188 6.357 ( 0.047 0.027 0.288) 0.293 6.503 ( 3.899 2.251 -20.809) 21.290 7.320 ( -13.165 -7.601 26.097) 30.202 7.511 ( -1.266 -0.731 0.381) 1.511 8.375 ( -1.055 -0.609 -0.962) 1.552 8.396 ( -1.181 -0.682 -0.270) 1.391 8.446 ( 0.748 0.432 1.104) 1.402 8.600 ( 3.494 2.017 -8.406) 9.324 8.647 ( -2.985 -1.724 2.136) 4.055 8.823 ( -2.726 -1.574 0.784) 3.244 8.888 ( 3.463 1.999 -1.890) 4.423 9.686 ( -6.353 -3.668 -2.320) 7.694 9.843 ( -2.662 -1.537 -0.739) 3.162 11.166 ( 1.841 1.063 -0.627) 2.216 11.286 ( 6.941 4.007 -1.567) 8.167 12.442 ( -1.989 -1.148 1.113) 2.553 15.217 ( 1.019 0.588 0.781) 1.412 16.617 ( -0.425 -0.245 -0.729) 0.879 16.626 ( 0.010 0.006 0.281) 0.281 19.271 ( -0.085 -0.049 -0.298) 0.314 19.811 ( -0.231 -0.134 -0.110) 0.289 19.883 ( 1.510 0.872 -2.402) 2.968 24.771 ( 0.905 0.522 0.179) 1.060 24.775 ( 0.877 0.506 1.059) 1.465 24.993 ( -1.919 -1.108 2.997) 3.727 25.083 ( -0.448 -0.258 -0.631) 0.816 25.218 ( 2.311 1.334 -1.305) 2.970 25.638 ( -1.116 -0.644 -0.259) 1.314 39.956 ( 0.315 0.182 0.973) 1.039 39.959 ( 1.155 0.667 -0.529) 1.434 40.329 ( -2.078 -1.200 2.222) 3.270 40.474 ( -0.333 -0.192 -0.640) 0.747 41.117 ( 11.895 6.868 -30.350) 33.314 42.468 ( -0.324 -0.187 -0.044) 0.377 43.654 ( 0.521 0.301 -1.132) 1.282 43.655 ( 0.112 0.065 -0.018) 0.130 44.061 ( 0.351 0.203 0.177) 0.442 44.148 ( 6.460 3.730 -11.834) 13.988 44.941 ( -31.769 -18.342 77.596) 85.830 45.255 ( -0.403 -0.232 3.778) 3.807 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 10.551 6.091 1.877) 12.327 0.782 ( 12.015 6.937 8.714) 16.383 1.593 ( 18.457 10.656 5.071) 21.908 1.626 ( 27.537 15.899 10.988) 33.642 1.761 ( -1.611 -0.930 1.817) 2.601 1.886 ( 3.050 1.761 -0.996) 3.660 2.289 ( 8.424 4.863 4.635) 10.775 2.508 ( 9.925 5.730 0.393) 11.467 2.856 ( 17.934 10.354 19.760) 28.623 3.490 ( -1.307 -0.755 -1.751) 2.311 3.595 ( -3.184 -1.838 -5.824) 6.887 3.831 ( -9.360 -5.404 -4.451) 11.689 3.850 ( 6.081 3.511 6.630) 9.657 4.228 ( 0.649 0.375 4.124) 4.191 4.238 ( 1.468 0.848 1.539) 2.289 4.403 ( -2.648 -1.529 -0.813) 3.164 4.434 ( -12.697 -7.331 3.160) 14.998 4.639 ( -3.479 -2.008 3.047) 5.042 4.705 ( -3.242 -1.872 -2.015) 4.251 4.789 ( -0.661 -0.381 2.274) 2.398 5.025 ( 1.982 1.144 -1.035) 2.512 5.127 ( 3.652 2.108 2.047) 4.687 5.411 ( 5.389 3.112 -1.031) 6.308 5.443 ( 5.545 3.201 -1.143) 6.504 6.025 ( -5.586 -3.225 -8.543) 10.704 6.259 ( 1.391 0.803 0.338) 1.641 6.353 ( -3.489 -2.014 -15.942) 16.443 6.362 ( 0.049 0.028 0.446) 0.450 7.265 ( -5.862 -3.385 9.495) 11.661 7.465 ( -2.628 -1.517 -1.289) 3.297 8.351 ( -0.537 -0.310 -0.639) 0.891 8.384 ( 0.253 0.146 0.422) 0.513 8.449 ( -1.225 -0.707 0.441) 1.482 8.592 ( -2.402 -1.387 -0.683) 2.856 8.603 ( 1.237 0.714 -3.315) 3.609 8.773 ( -2.379 -1.373 1.486) 3.123 8.932 ( 2.047 1.182 -3.163) 3.949 9.494 ( -8.244 -4.760 -2.281) 9.789 9.790 ( -1.813 -1.047 -0.807) 2.243 11.207 ( 2.426 1.401 -0.852) 2.929 11.434 ( 6.776 3.912 0.327) 7.831 12.401 ( -2.423 -1.399 0.508) 2.844 15.252 ( 1.440 0.831 1.098) 1.992 16.598 ( -0.593 -0.343 -1.020) 1.229 16.629 ( 0.014 0.008 0.401) 0.402 19.265 ( -0.137 -0.079 -0.437) 0.464 19.804 ( -0.316 -0.183 -0.146) 0.393 19.897 ( 0.950 0.548 -0.463) 1.190 24.801 ( 1.691 0.977 0.212) 1.965 24.813 ( 1.453 0.839 1.757) 2.429 24.970 ( -2.009 -1.160 1.568) 2.800 25.062 ( -0.847 -0.489 -1.154) 1.513 25.270 ( 3.001 1.733 0.157) 3.469 25.601 ( -2.071 -1.195 -0.491) 2.441 39.975 ( 0.436 0.252 1.411) 1.498 39.986 ( 1.938 1.119 -0.890) 2.408 40.296 ( -2.486 -1.435 1.498) 3.238 40.458 ( -0.459 -0.265 -0.942) 1.081 41.109 ( 4.816 2.780 -13.060) 14.194 42.459 ( -0.442 -0.255 -0.064) 0.515 43.658 ( 0.163 0.094 -0.013) 0.189 43.659 ( 1.143 0.660 -1.581) 2.059 44.072 ( 0.487 0.281 0.236) 0.610 44.180 ( 3.713 2.144 -6.717) 7.969 44.944 ( -12.814 -7.398 34.973) 37.974 45.273 ( -0.852 -0.492 3.091) 3.244 ======================= Grid point 3 (4/65) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 4.691 2.708 1.132) 5.534 1.045 ( 6.960 4.018 5.265) 9.608 1.763 ( 0.990 0.572 0.712) 1.347 1.856 ( 2.294 1.324 1.235) 2.922 2.077 ( 13.872 8.009 2.251) 16.175 2.179 ( 18.361 10.601 4.126) 21.600 2.440 ( 3.337 1.927 2.183) 4.428 2.720 ( 9.660 5.577 1.166) 11.215 3.312 ( 6.331 3.655 13.433) 15.293 3.401 ( -8.793 -5.077 0.097) 10.154 3.493 ( 1.496 0.864 -3.515) 3.916 3.614 ( -3.560 -2.055 -6.574) 7.754 4.039 ( 4.777 2.758 6.670) 8.655 4.185 ( -9.675 -5.586 3.318) 11.654 4.255 ( -0.817 -0.471 -8.101) 8.156 4.332 ( 3.358 1.939 0.412) 3.900 4.366 ( 0.971 0.560 10.530) 10.590 4.605 ( -4.541 -2.622 -1.322) 5.408 4.636 ( -1.355 -0.782 6.381) 6.570 4.807 ( 0.249 0.144 1.308) 1.339 5.059 ( 1.562 0.902 -0.576) 1.893 5.243 ( 3.933 2.271 5.440) 7.086 5.490 ( 2.757 1.592 -0.616) 3.243 5.531 ( 3.489 2.014 -0.018) 4.029 5.819 ( -6.219 -3.590 -7.207) 10.174 6.101 ( -6.879 -3.972 -15.961) 17.828 6.287 ( 0.989 0.571 0.164) 1.154 6.366 ( 0.005 0.003 0.359) 0.359 7.242 ( -1.869 -1.079 4.163) 4.690 7.395 ( -2.401 -1.386 -1.719) 3.262 8.340 ( -0.139 -0.080 -0.437) 0.466 8.411 ( -2.053 -1.185 0.128) 2.374 8.414 ( 1.898 1.096 0.896) 2.368 8.531 ( -2.705 -1.561 -0.381) 3.146 8.604 ( 1.013 0.585 -2.405) 2.674 8.755 ( -0.650 -0.375 1.206) 1.421 8.905 ( -1.668 -0.963 -3.061) 3.616 9.358 ( -3.215 -1.856 -0.567) 3.755 9.753 ( -1.086 -0.627 -0.554) 1.371 11.245 ( 1.609 0.929 -0.582) 1.947 11.552 ( 3.845 2.220 0.416) 4.460 12.359 ( -1.666 -0.962 0.214) 1.936 15.288 ( 1.017 0.587 0.772) 1.405 16.579 ( -0.415 -0.239 -0.713) 0.859 16.633 ( 0.010 0.006 0.287) 0.287 19.259 ( -0.109 -0.063 -0.320) 0.344 19.797 ( -0.216 -0.125 -0.096) 0.267 19.912 ( 0.524 0.303 0.023) 0.606 24.843 ( 2.223 1.283 0.009) 2.566 24.859 ( 1.383 0.798 1.679) 2.317 24.936 ( -2.300 -1.328 0.933) 2.815 25.031 ( -0.955 -0.552 -1.255) 1.671 25.339 ( 3.009 1.737 0.585) 3.523 25.547 ( -2.445 -1.412 -0.593) 2.885 39.994 ( 0.301 0.174 1.026) 1.084 40.020 ( 1.781 1.028 -0.821) 2.214 40.257 ( -2.056 -1.187 1.041) 2.593 40.442 ( -0.316 -0.183 -0.696) 0.786 41.101 ( 1.930 1.115 -5.616) 6.043 42.450 ( -0.300 -0.173 -0.046) 0.350 43.661 ( 0.119 0.068 -0.001) 0.137 43.672 ( 1.072 0.619 -1.145) 1.686 44.083 ( 0.338 0.195 0.157) 0.420 44.187 ( 1.069 0.617 -3.186) 3.417 44.988 ( -4.150 -2.396 16.587) 17.266 45.268 ( -0.984 -0.568 0.659) 1.314 ======================= Grid point 4 (5/65) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 0.000 0.000 -0.000) 0.000 1.143 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.409 ( -0.000 -0.000 0.000) 0.000 2.479 ( 0.000 0.000 -0.000) 0.000 2.884 ( -0.000 -0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 3.325 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 -0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.181 ( 0.000 0.000 -0.000) 0.000 4.395 ( 0.000 0.000 0.000) 0.000 4.472 ( 0.000 0.000 0.000) 0.000 4.530 ( 0.000 0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.801 ( 0.000 0.000 0.000) 0.000 5.074 ( 0.000 0.000 -0.000) 0.000 5.325 ( 0.000 0.000 0.000) 0.000 5.516 ( 0.000 0.000 0.000) 0.000 5.585 ( -0.000 -0.000 -0.000) 0.000 5.723 ( 0.000 0.000 0.000) 0.000 5.903 ( 0.000 0.000 -0.000) 0.000 6.299 ( 0.000 0.000 0.000) 0.000 6.368 ( 0.000 0.000 0.000) 0.000 7.245 ( 0.000 0.000 0.000) 0.000 7.357 ( 0.000 0.000 0.000) 0.000 8.337 ( 0.000 0.000 -0.000) 0.000 8.387 ( 0.000 0.000 0.000) 0.000 8.459 ( 0.000 0.000 -0.000) 0.000 8.483 ( 0.000 0.000 0.000) 0.000 8.605 ( 0.000 0.000 0.000) 0.000 8.755 ( 0.000 0.000 0.000) 0.000 8.863 ( 0.000 0.000 0.000) 0.000 9.329 ( 0.000 0.000 0.000) 0.000 9.739 ( 0.000 0.000 0.000) 0.000 11.260 ( 0.000 0.000 0.000) 0.000 11.595 ( 0.000 0.000 -0.000) 0.000 12.341 ( 0.000 0.000 0.000) 0.000 15.302 ( 0.000 0.000 0.000) 0.000 16.571 ( 0.000 0.000 0.000) 0.000 16.634 ( 0.000 0.000 -0.000) 0.000 19.256 ( 0.000 0.000 0.000) 0.000 19.794 ( 0.000 0.000 -0.000) 0.000 19.917 ( 0.000 0.000 0.000) 0.000 24.885 ( 0.000 0.000 -0.000) 0.000 24.890 ( -0.000 -0.000 0.000) 0.000 24.892 ( 0.000 0.000 -0.000) 0.000 25.012 ( 0.000 0.000 0.000) 0.000 25.383 ( 0.000 0.000 0.000) 0.000 25.510 ( 0.000 0.000 0.000) 0.000 40.002 ( 0.000 0.000 0.000) 0.000 40.037 ( 0.000 0.000 0.000) 0.000 40.237 ( 0.000 0.000 0.000) 0.000 40.436 ( 0.000 0.000 0.000) 0.000 41.097 ( 0.000 0.000 0.000) 0.000 42.447 ( 0.000 0.000 0.000) 0.000 43.662 ( 0.000 0.000 0.000) 0.000 43.680 ( 0.000 0.000 0.000) 0.000 44.088 ( 0.000 0.000 -0.000) 0.000 44.183 ( 0.000 0.000 0.000) 0.000 45.020 ( 0.000 0.000 0.000) 0.000 45.256 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/65) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 0.000 14.364 9.751) 17.361 0.660 ( 0.000 16.881 19.005) 25.420 0.993 ( 0.000 28.574 24.137) 37.404 1.228 ( 0.000 17.371 7.991) 19.121 1.851 ( 0.000 -0.140 3.562) 3.564 1.973 ( 0.000 7.188 6.144) 9.456 2.072 ( 0.000 8.878 13.988) 16.567 2.288 ( 0.000 4.133 3.599) 5.481 2.474 ( 0.000 12.479 14.129) 18.851 3.510 ( -0.000 -0.647 -2.181) 2.275 3.619 ( -0.000 3.959 -8.904) 9.745 3.768 ( 0.000 2.576 6.719) 7.196 4.078 ( 0.000 -0.786 3.789) 3.870 4.127 ( -0.000 4.275 -6.558) 7.828 4.220 ( -0.000 -2.923 -0.093) 2.925 4.494 ( 0.000 -8.023 11.711) 14.196 4.528 ( -0.000 -12.640 -5.675) 13.856 4.729 ( 0.000 -1.145 1.122) 1.603 4.815 ( 0.000 -1.379 1.654) 2.153 4.826 ( 0.000 1.068 0.407) 1.143 5.018 ( -0.000 -0.883 -1.438) 1.687 5.042 ( -0.000 7.326 -7.135) 10.227 5.190 ( -0.000 6.312 -3.726) 7.329 5.343 ( 0.000 9.861 3.296) 10.397 6.142 ( -0.000 -2.000 -6.543) 6.842 6.205 ( -0.000 0.254 -1.915) 1.931 6.269 ( -0.000 -3.303 -6.588) 7.370 6.429 ( -0.000 6.421 -9.004) 11.058 7.453 ( 0.000 -8.192 2.921) 8.697 7.566 ( 0.000 -12.580 11.998) 17.384 8.381 ( -0.000 -1.489 -1.772) 2.314 8.391 ( 0.000 -2.087 0.242) 2.101 8.411 ( -0.000 1.104 -1.516) 1.875 8.513 ( -0.000 1.427 -4.148) 4.387 8.688 ( -0.000 2.271 -1.567) 2.760 8.804 ( -0.000 -4.292 -0.623) 4.337 8.894 ( -0.000 3.622 -0.505) 3.657 9.663 ( -0.000 -9.455 -1.887) 9.641 9.831 ( -0.000 -3.058 -1.551) 3.429 11.178 ( 0.000 2.850 0.297) 2.865 11.265 ( -0.000 9.669 -1.610) 9.802 12.454 ( 0.000 -2.132 0.804) 2.278 15.227 ( 0.000 1.161 1.555) 1.941 16.608 ( -0.000 -0.797 -1.105) 1.363 16.626 ( 0.000 0.070 0.025) 0.075 19.267 ( -0.000 -0.080 -0.584) 0.590 19.828 ( 0.000 0.404 1.198) 1.264 19.853 ( -0.000 1.993 -2.141) 2.925 24.769 ( 0.000 0.297 0.571) 0.644 24.792 ( 0.000 1.734 1.666) 2.405 25.022 ( 0.000 -2.794 2.756) 3.925 25.097 ( 0.000 0.285 0.466) 0.546 25.184 ( -0.000 2.109 -2.061) 2.949 25.635 ( -0.000 -1.285 -0.476) 1.370 39.945 ( 0.000 -0.460 0.108) 0.473 39.984 ( 0.000 2.665 1.322) 2.975 40.357 ( 0.000 -3.107 3.024) 4.336 40.488 ( 0.000 0.375 0.423) 0.565 40.867 ( -0.000 16.466 -21.074) 26.744 42.467 ( -0.000 -0.469 -0.026) 0.470 43.597 ( -0.000 -1.918 -4.406) 4.806 43.666 ( -0.000 1.662 -0.866) 1.874 44.038 ( -0.000 -0.491 -1.623) 1.696 44.110 ( -0.000 5.911 -2.825) 6.551 45.267 ( 0.000 -2.679 6.154) 6.712 45.544 ( 0.000 -44.497 49.984) 66.921 ======================= Grid point 11 (7/65) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 5.119 13.774 7.600) 16.543 0.958 ( -0.337 16.573 16.926) 23.691 1.529 ( 13.096 18.668 14.001) 26.758 1.571 ( 11.151 19.820 10.424) 25.016 1.877 ( -3.858 5.224 5.245) 8.348 2.007 ( -8.086 6.375 9.574) 14.060 2.293 ( 3.817 5.922 8.483) 11.027 2.455 ( 7.326 7.934 3.667) 11.404 2.868 ( 14.083 12.500 20.995) 28.202 3.481 ( 0.285 -0.016 -3.617) 3.628 3.546 ( -2.272 -2.292 -6.881) 7.601 3.876 ( 2.196 3.926 8.741) 9.831 3.957 ( -11.797 -0.975 -2.454) 12.089 4.167 ( 4.752 -3.952 3.207) 6.963 4.231 ( 2.672 -3.339 -2.602) 5.006 4.379 ( 0.889 -7.941 -1.611) 8.151 4.538 ( -0.576 -7.725 7.688) 10.914 4.613 ( -9.691 -5.034 2.481) 11.199 4.782 ( -0.742 0.211 1.913) 2.063 4.851 ( -1.306 2.364 1.682) 3.181 5.024 ( -0.061 3.478 -0.885) 3.589 5.127 ( 4.299 7.279 -3.512) 9.154 5.240 ( 5.867 -1.646 1.269) 6.225 5.486 ( 2.570 9.473 1.083) 9.875 6.009 ( -4.851 -2.704 -9.215) 10.759 6.176 ( 1.345 -5.297 -10.778) 12.085 6.221 ( 3.066 0.083 -3.199) 4.432 6.393 ( -1.618 3.352 -6.093) 7.140 7.369 ( -4.019 -7.477 4.095) 9.425 7.497 ( -4.223 -4.605 2.147) 6.607 8.340 ( -0.275 -1.205 -0.645) 1.394 8.390 ( 0.172 -0.279 -0.910) 0.968 8.425 ( 2.311 -1.809 -0.490) 2.975 8.510 ( 2.346 -0.493 -3.149) 3.958 8.639 ( -4.113 -0.926 -0.832) 4.298 8.805 ( 2.814 -1.406 -2.442) 3.982 8.895 ( -1.504 2.023 -0.337) 2.543 9.499 ( -4.745 -11.646 -2.431) 12.808 9.785 ( -0.722 -2.256 -1.704) 2.918 11.218 ( 0.641 5.113 -0.175) 5.156 11.389 ( 4.428 7.648 0.440) 8.849 12.425 ( -1.766 -2.048 0.636) 2.778 15.259 ( 0.585 1.386 1.863) 2.394 16.588 ( -0.091 -0.979 -1.315) 1.642 16.628 ( 0.183 0.040 0.000) 0.187 19.261 ( -0.003 -0.075 -0.708) 0.712 19.822 ( -1.408 0.684 0.475) 1.636 19.878 ( 1.651 0.670 -0.229) 1.796 24.787 ( 1.123 0.436 0.664) 1.376 24.831 ( 0.419 2.244 2.187) 3.161 25.006 ( -1.736 -1.868 2.145) 3.332 25.077 ( -2.156 0.573 -0.518) 2.290 25.227 ( 3.802 1.306 -0.676) 4.076 25.608 ( -1.081 -1.805 -0.678) 2.211 39.953 ( 1.438 -0.394 -0.029) 1.492 40.017 ( -1.069 3.406 1.841) 4.017 40.334 ( -2.311 -2.355 2.399) 4.079 40.475 ( -1.779 1.112 -0.369) 2.130 40.915 ( 8.259 5.759 -13.217) 16.615 42.460 ( -0.229 -0.614 -0.072) 0.660 43.559 ( 3.135 -2.654 -5.625) 6.965 43.670 ( -0.106 1.261 -1.173) 1.726 44.038 ( 2.435 -0.600 -2.120) 3.284 44.149 ( 0.234 6.329 -2.741) 6.901 45.280 ( -3.485 -5.559 11.988) 13.667 45.430 ( -13.478 -16.188 26.880) 34.150 ======================= Grid point 12 (8/65) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 2.341 13.178 5.057) 14.308 1.199 ( -4.574 13.903 14.420) 20.546 1.837 ( -1.493 6.553 4.960) 8.353 1.967 ( 2.043 12.547 8.925) 15.533 2.040 ( 5.646 8.931 4.692) 11.561 2.064 ( 8.399 10.449 11.244) 17.497 2.445 ( 2.528 1.491 6.885) 7.485 2.669 ( 6.971 8.592 2.573) 11.360 3.341 ( 9.475 5.145 14.915) 18.404 3.414 ( -0.931 -5.435 -4.010) 6.818 3.470 ( 0.155 2.891 -2.457) 3.798 3.688 ( -13.516 -2.166 -4.941) 14.553 4.040 ( 3.503 0.787 7.939) 8.713 4.126 ( 1.923 -10.825 -6.616) 12.832 4.265 ( 2.656 -1.599 5.295) 6.136 4.345 ( -8.451 -3.835 0.253) 9.284 4.414 ( 2.969 0.042 3.308) 4.445 4.594 ( -1.018 -2.315 5.550) 6.099 4.773 ( -4.203 1.962 1.026) 4.751 4.860 ( -3.191 0.955 4.699) 5.760 5.048 ( 0.770 2.868 -0.921) 3.110 5.243 ( 3.816 5.564 0.143) 6.748 5.337 ( 8.230 -5.081 1.700) 9.820 5.594 ( 0.448 8.006 -0.104) 8.019 5.827 ( -5.033 -1.818 -6.878) 8.714 5.999 ( -2.827 -6.009 -13.633) 15.164 6.250 ( 3.174 0.480 -2.958) 4.365 6.356 ( -0.156 0.758 -3.584) 3.667 7.287 ( -2.766 -4.692 2.961) 6.199 7.409 ( -3.035 -2.159 -1.506) 4.017 8.329 ( 0.277 -0.628 -0.676) 0.963 8.402 ( 1.847 0.290 -0.194) 1.880 8.421 ( -0.496 -1.334 0.003) 1.423 8.519 ( 2.652 -0.335 -3.639) 4.516 8.563 ( -2.382 -2.487 -0.301) 3.457 8.798 ( -0.504 1.069 -2.475) 2.742 8.889 ( -0.429 0.058 -0.625) 0.760 9.317 ( -1.885 -11.308 -0.965) 11.505 9.744 ( -0.267 -1.740 -1.476) 2.297 11.279 ( -0.185 7.197 -0.396) 7.210 11.516 ( 3.764 3.400 1.379) 5.257 12.381 ( -2.080 -1.585 0.538) 2.670 15.295 ( 0.397 1.135 1.533) 1.948 16.569 ( 0.164 -0.902 -0.963) 1.330 16.631 ( 0.158 0.001 -0.178) 0.238 19.255 ( 0.078 -0.025 -0.583) 0.589 19.811 ( -1.083 0.562 0.461) 1.304 19.903 ( 0.941 0.264 0.207) 0.999 24.821 ( 1.879 0.612 0.483) 2.034 24.876 ( 0.343 2.126 2.028) 2.958 24.972 ( -2.598 -1.672 1.755) 3.553 25.044 ( -1.783 0.603 -1.029) 2.145 25.299 ( 4.056 1.214 -0.006) 4.234 25.560 ( -1.845 -2.056 -0.788) 2.872 39.979 ( 2.202 -0.202 -0.140) 2.216 40.041 ( -1.801 3.225 1.727) 4.078 40.289 ( -2.672 -2.232 1.687) 3.869 40.458 ( -1.342 1.574 -0.558) 2.142 40.981 ( 7.049 1.210 -7.296) 10.217 42.450 ( -0.178 -0.574 -0.098) 0.609 43.552 ( 5.331 -2.945 -5.974) 8.531 43.666 ( -0.007 0.238 -1.157) 1.181 44.063 ( 3.175 0.340 -2.157) 3.854 44.175 ( -0.879 4.806 -2.168) 5.345 45.252 ( -10.055 -8.093 20.418) 24.155 45.330 ( -6.074 -1.067 5.005) 7.942 ======================= Grid point 13 (9/65) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -4.348 13.422 2.981) 14.420 1.286 ( -10.678 8.022 10.820) 17.189 1.876 ( -5.168 7.450 3.406) 9.686 2.005 ( -7.054 3.720 7.808) 11.161 2.290 ( 3.484 5.623 4.805) 8.176 2.364 ( 8.752 3.855 4.134) 10.419 2.492 ( -3.250 -3.195 5.840) 7.408 2.874 ( 5.639 7.079 2.337) 9.348 3.255 ( -4.293 -5.992 -2.617) 7.822 3.361 ( -9.000 -0.594 -1.117) 9.089 3.509 ( 4.728 0.220 -1.324) 4.915 3.654 ( -0.158 5.048 1.674) 5.321 4.012 ( 4.734 -7.738 -5.267) 10.489 4.124 ( -6.597 -4.697 0.638) 8.124 4.145 ( 2.432 -6.355 7.389) 10.045 4.425 ( 2.715 5.281 1.660) 6.166 4.460 ( -1.068 -0.695 -0.345) 1.320 4.571 ( -4.886 0.663 -0.860) 5.005 4.684 ( -4.144 1.867 -6.672) 8.073 4.852 ( -2.989 -1.101 5.651) 6.487 5.076 ( 0.356 1.749 -0.198) 1.796 5.305 ( 1.035 1.934 -4.605) 5.101 5.416 ( 5.161 -6.263 1.895) 8.334 5.663 ( -0.126 6.581 1.210) 6.692 5.709 ( -2.121 -0.323 -6.161) 6.524 5.905 ( 3.275 0.014 6.922) 7.658 6.273 ( 2.217 0.597 -2.965) 3.751 6.337 ( 1.393 -0.737 -3.357) 3.709 7.240 ( -1.148 -2.655 0.170) 2.898 7.355 ( -0.254 -0.827 -0.813) 1.187 8.326 ( 0.543 -0.024 -0.529) 0.758 8.394 ( -0.827 -0.467 -0.141) 0.960 8.447 ( 2.143 1.213 -0.092) 2.464 8.491 ( -2.087 -0.269 -1.841) 2.797 8.552 ( 3.380 -1.765 -0.882) 3.914 8.779 ( -0.166 1.745 -3.016) 3.488 8.874 ( -1.331 0.367 1.470) 2.016 9.235 ( 4.027 -10.449 0.291) 11.202 9.724 ( 0.697 -1.054 -0.892) 1.547 11.325 ( -2.577 7.799 -0.188) 8.215 11.582 ( 1.466 -0.672 1.313) 2.080 12.348 ( -1.045 -0.693 0.382) 1.311 15.312 ( -0.458 0.555 0.764) 1.050 16.563 ( 0.622 -0.656 -0.236) 0.934 16.630 ( 0.108 -0.013 -0.474) 0.486 19.254 ( 0.216 0.049 -0.265) 0.345 19.806 ( -0.775 0.577 0.538) 1.106 19.915 ( 0.288 -0.061 0.109) 0.313 24.862 ( 2.207 0.722 0.093) 2.324 24.901 ( -0.876 1.181 0.374) 1.518 24.924 ( -2.916 -1.748 1.170) 3.595 25.025 ( -0.754 1.279 0.148) 1.492 25.363 ( 2.500 0.266 -0.216) 2.523 25.510 ( -1.041 -1.346 -0.469) 1.765 40.009 ( 1.419 0.331 -0.303) 1.488 40.047 ( -1.932 1.696 1.416) 2.935 40.246 ( -1.595 -1.575 0.653) 2.335 40.453 ( -0.939 1.878 0.029) 2.100 41.040 ( 5.412 -0.550 -2.358) 5.929 42.444 ( 0.084 -0.391 -0.074) 0.406 43.568 ( 6.265 -2.830 -5.850) 9.027 43.655 ( 0.172 -0.940 -0.857) 1.284 44.105 ( 2.183 2.814 -1.942) 4.057 44.174 ( -1.134 1.358 -0.390) 1.812 45.145 ( -11.641 -3.204 7.727) 14.335 45.301 ( -2.838 -0.005 4.326) 5.174 ======================= Grid point 14 (10/65) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -10.629 12.107 0.807) 16.131 1.200 ( -16.271 3.581 7.773) 18.385 1.858 ( -7.227 4.798 2.166) 8.941 1.968 ( -7.111 0.246 4.446) 8.390 2.253 ( -14.321 -3.014 2.124) 14.788 2.321 ( -10.299 -8.836 -1.285) 13.631 2.491 ( -3.760 1.274 7.224) 8.243 2.849 ( -10.649 -1.505 0.659) 10.775 3.234 ( 1.111 -2.459 -8.275) 8.704 3.330 ( 3.718 5.551 -1.532) 6.855 3.532 ( -1.496 -2.447 3.476) 4.506 3.662 ( 0.778 6.185 1.009) 6.315 3.989 ( 1.302 -5.536 -4.364) 7.168 4.052 ( 3.957 -1.309 -5.244) 6.698 4.201 ( 8.027 -9.794 7.195) 14.564 4.315 ( -6.811 -0.837 -8.060) 10.586 4.418 ( -5.948 3.448 -2.351) 7.265 4.519 ( -1.157 -0.751 -1.089) 1.757 4.685 ( 1.624 6.630 -0.413) 6.839 4.807 ( -2.197 -1.565 -2.630) 3.767 5.082 ( -0.973 0.727 0.216) 1.234 5.240 ( -2.674 1.478 -7.241) 7.859 5.405 ( 1.654 -8.868 1.056) 9.083 5.660 ( -4.693 4.717 0.785) 6.699 5.817 ( 7.005 4.383 7.861) 11.405 6.117 ( 8.294 0.514 12.514) 15.022 6.275 ( 0.689 -0.188 -2.515) 2.615 6.337 ( 2.675 0.751 -3.174) 4.218 7.200 ( -0.419 -1.222 -2.374) 2.703 7.376 ( 2.780 0.364 0.688) 2.887 8.333 ( 0.418 0.024 -0.004) 0.419 8.393 ( 0.826 0.611 -0.140) 1.036 8.433 ( -2.179 -0.525 -1.350) 2.617 8.494 ( 2.677 1.018 -1.165) 3.092 8.586 ( 2.200 -1.907 1.487) 3.270 8.783 ( -0.130 4.521 -2.446) 5.142 8.897 ( 1.884 -0.218 2.347) 3.017 9.247 ( 7.344 -7.536 1.039) 10.574 9.733 ( 1.726 -0.308 -0.195) 1.764 11.330 ( -4.935 6.231 0.228) 7.952 11.573 ( -1.488 -3.004 0.640) 3.413 12.345 ( 0.649 0.173 0.164) 0.691 15.302 ( -1.483 -0.021 -0.002) 1.483 16.572 ( 1.021 -0.367 0.451) 1.175 16.626 ( 0.102 0.004 -0.705) 0.713 19.258 ( 0.320 0.091 0.045) 0.336 19.806 ( -0.473 0.625 0.563) 0.965 19.914 ( -0.202 -0.327 -0.045) 0.387 24.869 ( -2.737 -1.045 0.020) 2.930 24.876 ( -2.079 -0.186 -0.644) 2.185 24.906 ( 2.040 0.719 -0.224) 2.175 25.044 ( 0.193 1.583 1.323) 2.072 25.353 ( -1.707 -1.757 -0.977) 2.637 25.520 ( 2.457 0.533 0.299) 2.532 40.014 ( -1.504 2.110 -1.210) 2.860 40.038 ( -1.050 -1.760 2.035) 2.888 40.232 ( 0.796 -0.123 -0.424) 0.910 40.461 ( -0.614 1.770 0.607) 1.970 41.105 ( 4.062 -1.159 1.981) 4.665 42.445 ( 0.393 -0.163 -0.017) 0.426 43.593 ( 5.722 -2.409 -5.262) 8.139 43.643 ( 0.423 -1.434 -0.446) 1.560 44.122 ( -2.640 3.777 -1.342) 4.800 44.189 ( 2.831 -0.735 1.514) 3.294 44.967 ( -10.700 -1.082 -3.334) 11.260 45.294 ( -2.328 0.446 2.528) 3.465 ======================= Grid point 15 (11/65) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -14.598 2.343 -2.452) 14.986 0.996 ( -22.909 6.678 7.530) 25.022 1.746 ( -12.698 -8.380 -2.242) 15.379 1.820 ( -14.607 -0.116 -0.528) 14.617 1.893 ( -18.083 -2.793 -2.630) 18.486 2.066 ( -14.420 -1.132 4.706) 15.210 2.425 ( -12.462 1.159 4.845) 13.421 2.659 ( -12.564 -1.862 2.327) 12.913 2.887 ( -16.690 -7.933 -17.910) 25.735 3.476 ( 6.942 4.173 0.110) 8.100 3.552 ( 1.560 -2.880 3.192) 4.574 3.844 ( 4.907 8.127 5.043) 10.750 3.862 ( -3.533 -1.652 -4.577) 6.014 4.091 ( 7.163 -3.681 -4.542) 9.246 4.279 ( 4.601 6.154 -4.084) 8.701 4.307 ( 4.516 -4.769 1.822) 6.816 4.372 ( 3.066 -1.983 4.150) 5.528 4.440 ( -0.297 -3.758 -5.292) 6.497 4.744 ( 0.408 0.132 -1.359) 1.425 4.803 ( 1.375 6.169 0.370) 6.331 5.065 ( -2.184 0.346 0.349) 2.238 5.173 ( -2.589 4.274 -3.540) 6.124 5.337 ( -0.361 -10.349 1.131) 10.417 5.610 ( -7.210 2.991 0.918) 7.860 6.033 ( 6.133 3.170 7.358) 10.090 6.237 ( 0.989 -1.545 -2.209) 2.871 6.291 ( 3.733 -2.713 1.490) 4.849 6.429 ( 5.758 3.981 4.642) 8.400 7.169 ( 0.563 -0.147 -3.820) 3.864 7.441 ( 3.416 0.740 0.875) 3.603 8.337 ( 0.470 -0.546 -0.032) 0.721 8.398 ( -0.743 0.963 -0.406) 1.282 8.419 ( 1.565 -0.311 -0.286) 1.621 8.538 ( 3.473 0.402 -1.370) 3.755 8.609 ( 1.122 -1.988 2.217) 3.183 8.811 ( -0.954 6.548 -0.778) 6.663 8.929 ( 1.515 -3.950 1.217) 4.402 9.366 ( 11.421 -1.270 1.688) 11.615 9.765 ( 2.344 0.124 0.184) 2.355 11.289 ( -5.749 2.953 0.445) 6.478 11.497 ( -4.852 -2.777 0.005) 5.590 12.371 ( 2.036 0.495 -0.061) 2.096 15.270 ( -2.072 -0.253 -0.322) 2.112 16.593 ( 1.122 -0.154 0.672) 1.316 16.622 ( 0.135 0.035 -0.661) 0.676 19.265 ( 0.311 0.067 0.150) 0.351 19.811 ( -0.213 0.519 0.410) 0.695 19.905 ( -0.403 -0.369 0.064) 0.550 24.819 ( -2.270 -0.869 -0.057) 2.431 24.832 ( -2.398 0.010 -0.803) 2.529 24.940 ( 1.869 0.489 -0.421) 1.977 25.071 ( 0.310 1.034 1.012) 1.480 25.293 ( -2.587 -1.530 -0.699) 3.086 25.573 ( 2.846 0.537 0.248) 2.907 39.991 ( -1.988 1.532 -1.052) 2.722 40.013 ( -1.708 -1.830 1.377) 2.857 40.257 ( 2.393 0.473 -0.598) 2.511 40.473 ( -0.302 1.119 0.641) 1.324 41.182 ( 3.128 -0.943 5.071) 6.032 42.452 ( 0.591 -0.003 0.031) 0.592 43.614 ( 3.950 -1.616 -3.461) 5.495 43.638 ( 0.750 -0.874 -0.476) 1.246 44.093 ( -2.394 0.989 -0.355) 2.615 44.250 ( 1.923 0.358 3.576) 4.076 44.740 ( -9.274 -0.134 -11.495) 14.770 45.275 ( -1.847 0.371 0.010) 1.884 ======================= Grid point 16 (12/65) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -19.900 0.000 0.000) 19.900 0.702 ( -23.436 0.000 0.000) 23.436 1.260 ( -33.582 0.000 0.000) 33.582 1.443 ( -23.774 0.000 0.000) 23.774 1.806 ( -1.063 0.000 0.000) 1.063 1.929 ( -6.724 0.000 0.000) 6.724 2.197 ( -18.109 0.000 0.000) 18.109 2.465 ( -14.421 0.000 0.000) 14.421 2.488 ( -12.712 0.000 0.000) 12.712 3.529 ( -0.291 0.000 0.000) 0.291 3.646 ( 7.363 -0.000 -0.000) 7.363 3.754 ( -4.169 0.000 0.000) 4.169 3.997 ( 3.330 -0.000 -0.000) 3.330 4.166 ( 5.135 -0.000 -0.000) 5.135 4.281 ( -0.416 0.000 0.000) 0.416 4.316 ( -1.278 0.000 0.000) 1.278 4.510 ( 11.865 -0.000 -0.000) 11.865 4.529 ( 12.261 -0.000 -0.000) 12.261 4.750 ( 1.130 -0.000 -0.000) 1.130 4.847 ( -0.509 0.000 0.000) 0.509 5.025 ( -2.567 0.000 0.000) 2.567 5.193 ( 0.318 -0.000 -0.000) 0.318 5.236 ( -3.235 0.000 0.000) 3.235 5.502 ( -8.865 0.000 0.000) 8.865 6.162 ( 3.671 -0.000 -0.000) 3.671 6.218 ( 0.097 -0.000 -0.000) 0.097 6.324 ( 2.111 -0.000 -0.000) 2.111 6.576 ( 5.920 -0.000 -0.000) 5.920 7.151 ( 0.215 -0.000 -0.000) 0.215 7.493 ( 2.040 -0.000 -0.000) 2.040 8.349 ( 1.626 -0.000 -0.000) 1.626 8.410 ( 0.323 -0.000 -0.000) 0.323 8.424 ( 0.470 -0.000 -0.000) 0.470 8.591 ( 3.615 -0.000 -0.000) 3.615 8.626 ( 0.941 -0.000 -0.000) 0.941 8.845 ( -0.124 0.000 0.000) 0.124 8.902 ( -1.326 0.000 0.000) 1.326 9.566 ( 11.817 -0.000 -0.000) 11.817 9.807 ( 2.626 -0.000 -0.000) 2.626 11.220 ( -4.524 0.000 0.000) 4.524 11.385 ( -7.096 0.000 0.000) 7.096 12.409 ( 2.340 -0.000 -0.000) 2.340 15.235 ( -1.878 0.000 0.000) 1.878 16.612 ( 0.852 -0.000 -0.000) 0.852 16.622 ( 0.156 -0.000 -0.000) 0.156 19.270 ( 0.207 -0.000 -0.000) 0.207 19.814 ( -0.030 0.000 0.000) 0.030 19.898 ( -0.295 0.000 0.000) 0.295 24.784 ( -1.509 0.000 0.000) 1.509 24.794 ( -1.939 0.000 0.000) 1.939 24.965 ( 1.277 -0.000 -0.000) 1.277 25.085 ( 0.281 -0.000 -0.000) 0.281 25.244 ( -2.105 0.000 0.000) 2.105 25.617 ( 2.130 -0.000 -0.000) 2.130 39.967 ( -1.279 0.000 0.000) 1.279 39.981 ( -1.800 0.000 0.000) 1.800 40.295 ( 2.248 -0.000 -0.000) 2.248 40.479 ( -0.025 0.000 0.000) 0.025 41.258 ( 2.832 -0.000 -0.000) 2.832 42.462 ( 0.562 -0.000 -0.000) 0.562 43.637 ( 1.888 -0.000 -0.000) 1.888 43.642 ( 0.643 -0.000 -0.000) 0.643 44.067 ( -1.105 0.000 0.000) 1.105 44.314 ( 1.997 -0.000 -0.000) 1.997 44.502 ( -9.655 0.000 0.000) 9.655 45.251 ( -1.024 0.000 0.000) 1.024 ======================= Grid point 19 (13/65) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 0.000 14.406 9.269) 17.130 1.203 ( 0.000 12.570 12.827) 17.959 1.752 ( 0.000 19.659 10.234) 22.163 1.764 ( 0.000 22.306 10.203) 24.529 2.043 ( 0.000 9.477 9.125) 13.156 2.221 ( 0.000 5.527 8.806) 10.397 2.450 ( 0.000 4.795 4.830) 6.806 2.489 ( 0.000 10.478 12.590) 16.379 3.053 ( 0.000 13.598 23.234) 26.920 3.425 ( -0.000 -3.514 -3.202) 4.754 3.495 ( -0.000 -0.763 -8.362) 8.397 3.994 ( 0.000 4.891 6.866) 8.430 4.058 ( 0.000 -1.498 0.988) 1.795 4.060 ( -0.000 -14.939 -1.646) 15.029 4.115 ( 0.000 -3.720 0.528) 3.758 4.296 ( 0.000 -1.968 1.726) 2.618 4.583 ( 0.000 -3.598 9.799) 10.438 4.701 ( -0.000 -7.036 -3.320) 7.780 4.744 ( 0.000 -0.862 3.245) 3.358 4.902 ( 0.000 3.288 3.949) 5.138 5.060 ( 0.000 3.449 0.333) 3.466 5.098 ( 0.000 2.717 3.293) 4.269 5.236 ( -0.000 5.784 -3.849) 6.948 5.563 ( 0.000 7.689 2.569) 8.107 5.940 ( -0.000 -2.968 -11.537) 11.913 6.037 ( -0.000 -5.052 -10.076) 11.272 6.155 ( -0.000 -0.051 -4.261) 4.261 6.373 ( -0.000 2.114 -7.110) 7.418 7.350 ( 0.000 -6.530 1.309) 6.659 7.492 ( -0.000 -6.606 -0.097) 6.606 8.327 ( -0.000 -1.111 -1.166) 1.610 8.340 ( -0.000 -2.766 -0.875) 2.901 8.406 ( -0.000 0.729 -0.954) 1.200 8.481 ( 0.000 -0.428 0.048) 0.431 8.677 ( -0.000 0.066 -3.451) 3.452 8.697 ( -0.000 -5.390 -0.883) 5.462 8.916 ( -0.000 -0.016 -1.773) 1.773 9.406 ( -0.000 -11.625 -2.539) 11.899 9.750 ( -0.000 -2.553 -2.143) 3.334 11.250 ( 0.000 3.905 0.611) 3.952 11.457 ( 0.000 11.109 0.903) 11.145 12.425 ( 0.000 -2.093 0.527) 2.159 15.287 ( 0.000 1.590 2.161) 2.683 16.564 ( -0.000 -1.260 -1.561) 2.006 16.628 ( 0.000 0.099 0.036) 0.105 19.253 ( -0.000 -0.061 -0.810) 0.812 19.853 ( -0.000 0.757 -0.799) 1.101 19.864 ( 0.000 0.639 1.731) 1.846 24.788 ( 0.000 0.418 0.790) 0.894 24.870 ( 0.000 2.672 2.409) 3.597 25.020 ( 0.000 -1.464 1.813) 2.330 25.114 ( 0.000 0.412 0.673) 0.789 25.187 ( -0.000 1.291 -1.353) 1.870 25.591 ( -0.000 -2.241 -0.821) 2.386 39.937 ( 0.000 -0.586 0.186) 0.615 40.083 ( 0.000 4.703 2.097) 5.149 40.355 ( 0.000 -2.369 2.925) 3.764 40.506 ( 0.000 0.528 0.714) 0.888 40.787 ( -0.000 4.828 -11.339) 12.324 42.454 ( -0.000 -0.829 -0.122) 0.838 43.454 ( -0.000 -2.938 -6.539) 7.168 43.667 ( -0.000 0.456 -1.458) 1.527 43.991 ( -0.000 -0.684 -2.393) 2.489 44.195 ( -0.000 7.410 -2.183) 7.725 45.348 ( 0.000 -2.749 9.115) 9.520 45.582 ( 0.000 -17.290 20.999) 27.201 ======================= Grid point 20 (14/65) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 1.308 12.447 7.984) 14.845 1.445 ( 3.887 12.215 9.328) 15.853 1.941 ( 0.143 9.317 1.998) 9.530 2.091 ( 5.053 19.730 8.879) 22.218 2.187 ( -4.238 13.067 8.051) 15.923 2.302 ( -5.555 3.197 11.678) 13.321 2.516 ( -0.091 3.710 8.089) 8.900 2.706 ( 3.222 9.904 6.490) 12.271 3.329 ( 0.957 -4.703 -2.261) 5.306 3.387 ( -0.585 1.105 2.734) 3.006 3.479 ( 5.366 6.116 8.961) 12.104 3.822 ( -9.230 -8.101 -3.844) 12.869 3.936 ( -1.402 -11.204 -3.938) 11.958 4.100 ( 0.215 -0.328 7.941) 7.951 4.234 ( 6.572 4.593 6.502) 10.322 4.364 ( 4.698 -0.022 2.275) 5.220 4.472 ( -11.868 -5.217 -0.268) 12.967 4.636 ( -0.238 -1.763 4.840) 5.156 4.830 ( 1.967 -0.877 3.813) 4.379 4.946 ( -2.538 2.159 3.399) 4.760 5.076 ( -0.525 2.344 0.347) 2.427 5.210 ( 5.484 1.297 4.455) 7.184 5.252 ( 0.077 3.652 -3.106) 4.794 5.628 ( 1.311 3.165 -3.606) 4.974 5.804 ( -1.982 -1.065 -9.118) 9.391 5.904 ( -1.780 -2.909 -5.456) 6.434 6.153 ( 4.133 -0.046 -5.233) 6.669 6.322 ( -0.225 0.534 -6.724) 6.749 7.293 ( -1.533 -5.812 2.050) 6.350 7.405 ( -1.985 -3.687 -3.618) 5.534 8.314 ( 0.207 -0.501 -0.817) 0.980 8.337 ( 3.342 -2.134 -0.770) 4.039 8.412 ( 0.770 0.453 -0.498) 1.023 8.483 ( -0.218 0.014 0.734) 0.766 8.578 ( -3.166 -2.651 -2.107) 4.636 8.714 ( 4.742 -3.492 -3.150) 6.679 8.885 ( 0.041 -2.213 -1.764) 2.831 9.262 ( -4.071 -8.327 -1.171) 9.343 9.711 ( 0.178 -2.211 -1.932) 2.941 11.315 ( 2.577 4.610 0.278) 5.289 11.558 ( -0.517 8.127 1.619) 8.303 12.399 ( -1.434 -1.656 0.531) 2.255 15.318 ( -0.010 1.336 1.828) 2.265 16.544 ( 0.435 -1.190 -1.294) 1.811 16.629 ( -0.018 0.078 -0.053) 0.096 19.247 ( 0.139 -0.014 -0.681) 0.695 19.841 ( -1.212 0.632 0.160) 1.376 19.894 ( 0.914 0.393 0.908) 1.347 24.807 ( 1.061 0.415 0.645) 1.309 24.912 ( -0.059 2.169 1.826) 2.836 25.013 ( -1.768 -0.949 2.393) 3.123 25.082 ( -3.108 0.894 -0.584) 3.286 25.237 ( 4.520 0.802 -0.500) 4.618 25.555 ( -0.980 -2.345 -0.867) 2.686 39.946 ( 1.459 -0.460 0.129) 1.535 40.129 ( -1.991 4.874 1.936) 5.609 40.332 ( -3.255 -2.492 2.801) 4.965 40.496 ( -1.783 1.634 -0.182) 2.425 40.805 ( 7.754 0.937 -7.548) 10.861 42.444 ( -0.068 -0.786 -0.146) 0.802 43.399 ( 3.261 -2.903 -6.313) 7.675 43.655 ( -0.096 -0.305 -1.322) 1.360 43.989 ( 2.866 -0.411 -2.314) 3.707 44.232 ( -1.219 6.366 -1.961) 6.772 45.386 ( -1.955 -2.038 8.686) 9.134 45.528 ( -8.707 -9.317 13.499) 18.570 ======================= Grid point 21 (15/65) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -0.852 8.648 5.171) 10.112 1.645 ( -5.065 15.316 6.529) 17.403 2.018 ( 2.033 4.480 0.970) 5.014 2.223 ( -8.276 0.664 5.957) 10.219 2.256 ( -2.403 2.811 2.237) 4.322 2.449 ( 2.243 11.917 10.332) 15.931 2.627 ( -1.718 4.030 11.067) 11.903 2.905 ( 4.176 11.391 4.722) 13.019 3.198 ( -2.303 -8.433 -5.014) 10.078 3.420 ( 3.793 0.643 -1.324) 4.069 3.512 ( -9.364 -6.280 -1.358) 11.357 3.718 ( -0.653 2.655 3.508) 4.448 3.814 ( 2.754 -8.605 -1.457) 9.152 4.159 ( -1.554 -3.544 6.780) 7.807 4.236 ( -11.822 -2.782 2.328) 12.366 4.417 ( 3.673 1.973 2.928) 5.095 4.464 ( 5.002 5.121 0.235) 7.163 4.637 ( -2.102 -0.621 1.099) 2.452 4.733 ( -9.805 -0.846 -7.681) 12.485 4.930 ( -4.216 -3.144 3.569) 6.356 5.094 ( -0.015 2.188 -0.056) 2.189 5.258 ( 1.314 3.228 -6.514) 7.388 5.321 ( 3.788 -3.155 3.726) 6.179 5.624 ( 4.503 -0.217 -4.578) 6.425 5.744 ( -0.671 3.463 0.351) 3.545 5.921 ( 3.057 1.174 7.194) 7.905 6.183 ( 5.072 0.507 -5.559) 7.542 6.269 ( 0.755 -1.068 -6.144) 6.282 7.241 ( -1.580 -3.698 1.690) 4.362 7.328 ( -0.164 -1.760 -3.589) 4.001 8.318 ( 0.730 0.832 -0.097) 1.111 8.375 ( 2.832 -0.628 -0.650) 2.972 8.428 ( 1.138 0.296 -0.278) 1.209 8.492 ( 0.674 1.482 -0.611) 1.739 8.507 ( -1.275 -2.051 -0.939) 2.591 8.720 ( 3.305 -2.249 -3.644) 5.409 8.865 ( 2.584 -4.081 -0.697) 4.880 9.135 ( -2.977 -5.876 0.985) 6.660 9.689 ( 0.975 -1.414 -1.220) 2.107 11.405 ( 2.302 5.990 -0.392) 6.429 11.600 ( -2.384 2.417 1.894) 3.888 12.366 ( -1.611 -0.905 0.456) 1.903 15.336 ( -0.621 0.773 1.067) 1.457 16.537 ( 1.043 -0.884 -0.658) 1.518 16.627 ( -0.127 0.058 -0.238) 0.276 19.247 ( 0.338 0.041 -0.381) 0.510 19.831 ( -0.994 0.594 0.419) 1.232 19.912 ( 0.315 0.048 0.411) 0.520 24.837 ( 1.780 0.387 0.318) 1.849 24.929 ( -0.900 0.805 0.333) 1.253 24.978 ( -3.893 -0.899 1.830) 4.395 25.057 ( -1.099 1.833 0.159) 2.143 25.310 ( 4.085 0.212 -0.375) 4.108 25.509 ( -1.249 -1.790 -0.646) 2.276 39.974 ( 2.313 -0.269 0.057) 2.329 40.138 ( -3.950 4.112 1.370) 5.864 40.269 ( -3.095 -2.828 1.256) 4.377 40.492 ( -1.173 2.322 0.086) 2.602 40.892 ( 8.839 -0.959 -3.500) 9.555 42.437 ( 0.087 -0.534 -0.114) 0.553 43.395 ( 5.489 -2.473 -5.401) 8.088 43.638 ( -0.117 -0.891 -0.934) 1.296 44.032 ( 4.836 0.270 -1.812) 5.171 44.235 ( -2.725 3.940 -1.143) 4.925 45.383 ( -12.847 -3.970 7.044) 15.180 45.395 ( -3.277 -0.733 6.070) 6.937 ======================= Grid point 22 (16/65) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -5.534 3.701 1.627) 6.853 1.655 ( -16.712 14.755 5.154) 22.882 2.021 ( -7.037 -3.944 0.369) 8.075 2.131 ( -8.863 3.867 2.361) 9.954 2.247 ( 5.081 -7.061 0.065) 8.699 2.517 ( -13.790 3.544 4.081) 14.812 2.700 ( -4.840 3.793 10.656) 12.303 3.016 ( -6.935 2.458 2.898) 7.908 3.118 ( 2.896 -0.927 -5.073) 5.915 3.337 ( -0.444 -1.111 -1.839) 2.193 3.526 ( 4.818 0.535 1.975) 5.234 3.711 ( -0.661 4.751 -1.017) 4.903 3.830 ( 5.798 -7.065 -0.298) 9.144 4.003 ( -7.830 -4.976 -4.175) 10.174 4.132 ( -4.751 -4.308 3.507) 7.310 4.394 ( -8.939 -0.207 -2.790) 9.367 4.511 ( -2.878 4.116 -3.918) 6.370 4.569 ( -3.714 0.983 1.160) 4.013 4.669 ( 5.278 1.140 1.232) 5.539 4.811 ( -5.038 -3.045 -3.024) 6.618 5.106 ( -0.699 1.123 -0.003) 1.323 5.217 ( -0.375 0.984 -6.102) 6.192 5.340 ( 0.646 -3.693 1.702) 4.117 5.752 ( 1.168 3.332 2.962) 4.608 5.793 ( 5.929 2.376 3.685) 7.374 6.089 ( 6.360 -0.079 9.275) 11.246 6.223 ( 1.267 -1.467 -4.168) 4.597 6.236 ( 6.332 1.266 -5.280) 8.342 7.196 ( -1.911 -1.285 -0.236) 2.315 7.323 ( 3.258 -0.688 -0.907) 3.451 8.341 ( 0.025 1.201 0.828) 1.459 8.389 ( 0.274 0.053 -0.125) 0.306 8.434 ( -0.179 -1.072 -1.410) 1.780 8.468 ( 0.124 0.642 -0.958) 1.159 8.546 ( 2.975 0.455 0.691) 3.088 8.747 ( 4.943 2.174 -3.146) 6.250 8.872 ( 2.572 -4.218 0.645) 4.982 9.095 ( 2.792 -4.141 1.530) 5.224 9.697 ( 1.888 -0.509 -0.396) 1.996 11.470 ( -2.274 7.896 -0.905) 8.267 11.564 ( -2.165 -4.273 1.660) 5.069 12.346 ( -0.584 -0.203 0.226) 0.658 15.329 ( -1.489 0.219 0.313) 1.537 16.549 ( 1.515 -0.445 -0.070) 1.581 16.623 ( -0.165 0.048 -0.302) 0.347 19.252 ( 0.474 0.053 -0.092) 0.485 19.826 ( -0.734 0.453 0.385) 0.945 19.914 ( -0.143 -0.155 0.044) 0.215 24.872 ( 1.978 0.290 -0.014) 1.999 24.908 ( -1.845 0.113 -0.304) 1.873 24.917 ( -3.932 -0.625 0.505) 4.013 25.069 ( -0.282 1.434 0.882) 1.707 25.344 ( 0.680 -0.815 -0.638) 1.238 25.492 ( 1.150 -0.295 -0.040) 1.188 40.008 ( 1.894 -0.009 -0.065) 1.895 40.101 ( -4.846 1.449 0.848) 5.128 40.225 ( -0.740 -1.138 0.069) 1.359 40.495 ( -1.034 1.572 0.334) 1.911 41.001 ( 8.060 -0.925 -0.482) 8.127 42.436 ( 0.347 -0.221 -0.048) 0.414 43.433 ( 6.345 -1.561 -3.560) 7.441 43.623 ( 0.126 -0.811 -0.436) 0.929 44.109 ( 5.611 0.885 -1.038) 5.774 44.202 ( -3.663 1.257 -0.074) 3.873 45.173 ( -15.306 -1.179 1.605) 15.435 45.372 ( -3.861 -0.032 2.714) 4.720 ======================= Grid point 23 (17/65) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -10.963 0.000 0.000) 10.963 1.447 ( -22.229 0.000 0.000) 22.229 1.865 ( -8.221 0.000 0.000) 8.221 1.993 ( -10.864 0.000 0.000) 10.864 2.226 ( -22.971 0.000 0.000) 22.971 2.237 ( -4.963 0.000 0.000) 4.963 2.678 ( -8.963 0.000 0.000) 8.963 2.889 ( -13.192 0.000 0.000) 13.192 2.980 ( -11.989 0.000 0.000) 11.989 3.372 ( 5.154 -0.000 -0.000) 5.154 3.577 ( -0.859 0.000 0.000) 0.859 3.845 ( 5.380 -0.000 -0.000) 5.380 3.851 ( 5.429 -0.000 -0.000) 5.429 3.893 ( 3.260 -0.000 -0.000) 3.260 4.117 ( 6.514 -0.000 -0.000) 6.514 4.274 ( -2.862 0.000 0.000) 2.862 4.464 ( -5.086 0.000 0.000) 5.086 4.471 ( -7.171 0.000 0.000) 7.171 4.728 ( -0.129 0.000 0.000) 0.129 4.789 ( 4.323 -0.000 -0.000) 4.323 5.096 ( -1.205 0.000 0.000) 1.205 5.193 ( -0.220 0.000 0.000) 0.220 5.316 ( -1.704 0.000 0.000) 1.704 5.723 ( -4.889 0.000 0.000) 4.889 5.974 ( 8.424 -0.000 -0.000) 8.424 6.198 ( 1.328 -0.000 -0.000) 1.328 6.220 ( 4.279 -0.000 -0.000) 4.279 6.348 ( 8.033 -0.000 -0.000) 8.033 7.163 ( -1.233 0.000 0.000) 1.233 7.383 ( 4.466 -0.000 -0.000) 4.466 8.341 ( -0.918 0.000 0.000) 0.918 8.399 ( 0.842 -0.000 -0.000) 0.842 8.409 ( -0.617 0.000 0.000) 0.617 8.489 ( 2.135 -0.000 -0.000) 2.135 8.586 ( 1.790 -0.000 -0.000) 1.790 8.845 ( 5.274 -0.000 -0.000) 5.274 8.866 ( -0.498 0.000 0.000) 0.498 9.185 ( 9.952 -0.000 -0.000) 9.952 9.728 ( 2.402 -0.000 -0.000) 2.402 11.418 ( -7.539 0.000 0.000) 7.539 11.530 ( -1.079 0.000 0.000) 1.079 12.349 ( 0.910 -0.000 -0.000) 0.910 15.302 ( -2.096 0.000 0.000) 2.096 16.572 ( 1.576 -0.000 -0.000) 1.576 16.619 ( -0.068 0.000 0.000) 0.068 19.259 ( 0.456 -0.000 -0.000) 0.456 19.821 ( -0.478 0.000 0.000) 0.478 19.909 ( -0.318 0.000 0.000) 0.318 24.859 ( -3.235 0.000 0.000) 3.235 24.868 ( -2.383 0.000 0.000) 2.383 24.910 ( 1.989 -0.000 -0.000) 1.989 25.079 ( 0.028 -0.000 -0.000) 0.028 25.320 ( -2.079 0.000 0.000) 2.079 25.529 ( 3.025 -0.000 -0.000) 3.025 40.024 ( -0.016 0.000 0.000) 0.016 40.041 ( -3.679 0.000 0.000) 3.679 40.225 ( 1.284 -0.000 -0.000) 1.284 40.490 ( -0.738 0.000 0.000) 0.738 41.113 ( 6.542 -0.000 -0.000) 6.542 42.442 ( 0.559 -0.000 -0.000) 0.559 43.507 ( 5.899 -0.000 -0.000) 5.899 43.622 ( 0.468 -0.000 -0.000) 0.468 44.147 ( -3.709 0.000 0.000) 3.709 44.198 ( 5.248 -0.000 -0.000) 5.248 44.922 ( -15.874 0.000 0.000) 15.874 45.323 ( -3.515 0.000 0.000) 3.515 ======================= Grid point 28 (18/65) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 0.000 9.615 7.269) 12.053 1.543 ( 0.000 7.360 6.146) 9.589 2.033 ( -0.000 8.802 -1.925) 9.011 2.305 ( 0.000 17.867 8.638) 19.846 2.404 ( 0.000 -2.123 4.671) 5.131 2.453 ( 0.000 15.406 10.553) 18.674 2.585 ( 0.000 2.452 2.578) 3.558 2.833 ( 0.000 8.759 5.744) 10.474 3.242 ( -0.000 -7.596 -4.240) 8.699 3.395 ( -0.000 1.675 -2.429) 2.950 3.574 ( 0.000 -6.514 8.665) 10.840 3.742 ( 0.000 -6.135 5.052) 7.948 3.949 ( -0.000 -2.034 -1.437) 2.490 4.105 ( 0.000 2.374 2.736) 3.622 4.303 ( 0.000 6.387 6.872) 9.382 4.347 ( 0.000 -2.428 5.213) 5.750 4.571 ( -0.000 -1.281 -0.308) 1.318 4.649 ( 0.000 -2.369 4.389) 4.987 4.814 ( 0.000 -1.510 7.568) 7.717 5.036 ( 0.000 4.383 1.242) 4.556 5.068 ( -0.000 -0.560 -2.973) 3.025 5.240 ( 0.000 0.041 9.139) 9.139 5.289 ( -0.000 5.530 -1.475) 5.723 5.512 ( -0.000 -5.122 -14.181) 15.077 5.756 ( -0.000 -0.644 -5.267) 5.306 5.893 ( -0.000 2.773 -0.582) 2.834 6.072 ( -0.000 0.091 -4.638) 4.639 6.262 ( -0.000 -0.396 -7.661) 7.671 7.270 ( 0.000 -6.516 3.238) 7.276 7.349 ( -0.000 -1.554 -6.411) 6.597 8.273 ( -0.000 -2.404 -0.897) 2.566 8.314 ( 0.000 0.528 0.309) 0.612 8.405 ( -0.000 0.330 -0.330) 0.467 8.508 ( 0.000 0.183 2.788) 2.794 8.557 ( -0.000 -4.790 -4.220) 6.384 8.602 ( -0.000 -3.199 -0.715) 3.278 8.834 ( -0.000 -3.072 -3.289) 4.501 9.239 ( -0.000 -3.581 -0.842) 3.679 9.674 ( -0.000 -1.884 -1.673) 2.519 11.324 ( 0.000 2.700 0.576) 2.761 11.656 ( 0.000 7.479 1.350) 7.600 12.402 ( 0.000 -1.245 0.414) 1.312 15.344 ( 0.000 1.087 1.498) 1.851 16.519 ( -0.000 -1.001 -1.120) 1.502 16.630 ( 0.000 0.070 0.027) 0.075 19.241 ( -0.000 -0.001 -0.554) 0.554 19.853 ( -0.000 0.285 -0.294) 0.410 19.902 ( 0.000 0.506 1.259) 1.356 24.807 ( 0.000 0.294 0.546) 0.620 24.941 ( 0.000 1.137 0.975) 1.497 25.048 ( 0.000 0.633 2.786) 2.857 25.131 ( 0.000 0.299 0.487) 0.571 25.180 ( -0.000 0.604 -1.602) 1.712 25.535 ( -0.000 -2.124 -0.779) 2.263 39.931 ( 0.000 -0.371 0.154) 0.401 40.202 ( 0.000 4.179 1.193) 4.346 40.386 ( 0.000 -0.838 4.940) 5.011 40.527 ( 0.000 0.386 0.614) 0.725 40.664 ( -0.000 0.034 -8.379) 8.379 42.436 ( -0.000 -0.699 -0.146) 0.714 43.302 ( -0.000 -2.263 -4.902) 5.399 43.643 ( -0.000 -0.373 -1.042) 1.106 43.943 ( -0.000 -0.474 -1.744) 1.808 44.281 ( -0.000 5.123 -1.669) 5.388 45.453 ( 0.000 -1.063 6.621) 6.706 45.614 ( 0.000 -7.034 8.914) 11.355 ======================= Grid point 29 (19/65) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -0.435 4.719 3.969) 6.182 1.720 ( 9.725 5.683 3.259) 11.726 2.065 ( -3.032 7.297 -1.147) 7.985 2.296 ( -8.442 -6.542 0.285) 10.684 2.489 ( -7.262 6.055 3.522) 10.090 2.596 ( 3.163 10.201 6.979) 12.758 2.735 ( 3.617 8.759 7.802) 12.275 2.961 ( 4.636 5.733 -0.454) 7.387 3.118 ( -1.310 -6.976 -3.824) 8.062 3.392 ( -1.079 -1.371 -0.162) 1.752 3.466 ( -1.841 -10.987 -0.345) 11.145 3.767 ( -1.183 -0.787 2.419) 2.805 3.843 ( -7.304 -0.699 0.551) 7.358 4.238 ( 0.584 5.162 6.746) 8.514 4.369 ( 2.491 -2.990 1.411) 4.140 4.411 ( -0.294 1.577 0.888) 1.834 4.489 ( -6.565 2.882 6.313) 9.553 4.659 ( -0.506 -0.711 0.913) 1.263 4.810 ( -7.898 -2.213 -3.389) 8.875 5.002 ( -3.436 -1.566 3.923) 5.445 5.084 ( 1.070 0.974 -4.401) 4.633 5.258 ( -2.497 5.286 -4.945) 7.657 5.291 ( -0.050 -4.363 3.808) 5.791 5.473 ( 9.229 -0.767 -2.899) 9.704 5.750 ( 3.331 0.801 -0.014) 3.426 5.941 ( 2.115 1.950 3.104) 4.232 6.069 ( 3.051 0.514 -4.048) 5.095 6.197 ( 0.335 -1.097 -5.815) 5.927 7.242 ( -0.023 -4.948 3.849) 6.269 7.285 ( -1.020 0.863 -5.814) 5.966 8.286 ( 4.021 -0.285 -0.653) 4.083 8.334 ( 0.808 0.898 0.758) 1.426 8.410 ( 0.596 0.017 -0.223) 0.637 8.478 ( 0.339 -3.318 -2.492) 4.164 8.523 ( -1.577 0.760 1.711) 2.448 8.610 ( 3.497 -2.519 -0.363) 4.325 8.786 ( 0.699 -2.523 -2.487) 3.611 9.179 ( -3.936 -1.305 0.075) 4.147 9.655 ( 0.699 -0.978 -0.861) 1.479 11.378 ( 3.626 1.717 0.189) 4.016 11.695 ( -2.894 3.523 0.877) 4.642 12.386 ( -1.209 -0.593 0.260) 1.371 15.359 ( -0.420 0.539 0.746) 1.011 16.510 ( 0.741 -0.554 -0.551) 1.077 16.629 ( -0.168 0.039 -0.023) 0.174 19.239 ( 0.255 0.014 -0.271) 0.372 19.849 ( -0.518 0.207 -0.008) 0.558 19.914 ( 0.051 0.194 0.545) 0.581 24.820 ( 0.989 0.169 0.260) 1.037 24.947 ( -0.557 0.265 0.236) 0.661 25.055 ( -3.890 -0.040 2.321) 4.530 25.090 ( -1.569 1.220 -0.703) 2.108 25.236 ( 4.900 0.052 -0.474) 4.923 25.507 ( -0.798 -1.248 -0.456) 1.550 39.942 ( 1.459 -0.185 0.078) 1.473 40.228 ( -1.227 2.884 0.363) 3.155 40.341 ( -7.595 -1.478 2.390) 8.098 40.526 ( -0.710 1.497 0.146) 1.663 40.703 ( 9.894 -1.126 -3.454) 10.539 42.431 ( 0.047 -0.372 -0.084) 0.384 43.277 ( 2.881 -1.298 -2.809) 4.228 43.630 ( -0.366 -0.379 -0.553) 0.763 43.954 ( 3.206 -0.147 -0.966) 3.352 44.293 ( -1.652 2.586 -0.867) 3.188 45.474 ( -2.007 -0.223 3.404) 3.958 45.562 ( -7.415 -3.141 4.261) 9.111 ======================= Grid point 30 (20/65) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( -2.599 0.000 0.000) 2.599 1.970 ( 11.758 -0.000 -0.000) 11.758 2.041 ( -15.256 0.000 0.000) 15.256 2.069 ( -0.480 0.000 0.000) 0.480 2.372 ( -11.515 0.000 0.000) 11.515 2.727 ( -1.588 0.000 0.000) 1.588 2.832 ( -6.330 0.000 0.000) 6.330 2.970 ( 5.283 -0.000 -0.000) 5.283 3.197 ( 8.467 -0.000 -0.000) 8.467 3.251 ( -8.187 0.000 0.000) 8.187 3.454 ( 3.682 -0.000 -0.000) 3.682 3.755 ( -2.597 0.000 0.000) 2.597 3.758 ( -0.684 0.000 0.000) 0.684 4.150 ( -13.281 0.000 0.000) 13.281 4.285 ( -11.179 0.000 0.000) 11.179 4.472 ( 5.618 -0.000 -0.000) 5.618 4.562 ( -12.221 0.000 0.000) 12.221 4.569 ( 6.197 -0.000 -0.000) 6.197 4.649 ( -3.537 0.000 0.000) 3.537 4.889 ( -8.137 0.000 0.000) 8.137 5.106 ( 1.718 -0.000 -0.000) 1.718 5.213 ( -2.679 0.000 0.000) 2.679 5.314 ( 2.362 -0.000 -0.000) 2.362 5.646 ( 11.653 -0.000 -0.000) 11.653 5.799 ( 0.518 -0.000 -0.000) 0.518 6.061 ( 7.739 -0.000 -0.000) 7.739 6.090 ( 3.240 -0.000 -0.000) 3.240 6.176 ( 1.335 -0.000 -0.000) 1.335 7.227 ( -2.529 0.000 0.000) 2.529 7.264 ( 2.509 -0.000 -0.000) 2.509 8.347 ( 1.378 -0.000 -0.000) 1.378 8.365 ( 2.910 -0.000 -0.000) 2.910 8.417 ( 0.568 -0.000 -0.000) 0.568 8.464 ( 0.438 -0.000 -0.000) 0.438 8.522 ( 0.574 -0.000 -0.000) 0.574 8.654 ( 4.606 -0.000 -0.000) 4.606 8.790 ( 3.193 -0.000 -0.000) 3.193 9.109 ( -3.783 0.000 0.000) 3.783 9.664 ( 1.491 -0.000 -0.000) 1.491 11.457 ( 4.632 -0.000 -0.000) 4.632 11.643 ( -5.826 0.000 0.000) 5.826 12.362 ( -1.403 0.000 0.000) 1.403 15.353 ( -1.036 0.000 0.000) 1.036 16.522 ( 1.366 -0.000 -0.000) 1.366 16.626 ( -0.271 0.000 0.000) 0.271 19.244 ( 0.456 -0.000 -0.000) 0.456 19.841 ( -0.671 0.000 0.000) 0.671 19.916 ( -0.142 0.000 0.000) 0.142 24.844 ( 1.716 -0.000 -0.000) 1.716 24.934 ( -1.349 0.000 0.000) 1.349 24.986 ( -4.778 0.000 0.000) 4.778 25.087 ( -0.463 0.000 0.000) 0.463 25.303 ( 3.636 -0.000 -0.000) 3.636 25.486 ( -0.638 0.000 0.000) 0.638 39.972 ( 2.330 -0.000 -0.000) 2.330 40.213 ( -7.433 0.000 0.000) 7.433 40.231 ( -0.898 0.000 0.000) 0.898 40.521 ( -1.044 0.000 0.000) 1.044 40.847 ( 10.119 -0.000 -0.000) 10.119 42.431 ( 0.193 -0.000 -0.000) 0.193 43.321 ( 5.003 -0.000 -0.000) 5.003 43.619 ( -0.299 0.000 0.000) 0.299 44.019 ( 5.313 -0.000 -0.000) 5.313 44.263 ( -3.067 0.000 0.000) 3.067 45.403 ( -12.900 0.000 0.000) 12.900 45.444 ( -3.479 0.000 0.000) 3.479 ======================= Grid point 38 (21/65) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.884 ( -0.000 -0.000 -0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.429 ( 0.000 0.000 0.000) 0.000 3.777 ( -0.000 0.000 -0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 4.248 ( 0.000 -0.000 0.000) 0.000 4.387 ( 0.000 0.000 0.000) 0.000 4.420 ( 0.000 0.000 0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 4.661 ( 0.000 0.000 0.000) 0.000 4.889 ( -0.000 0.000 -0.000) 0.000 5.008 ( -0.000 0.000 -0.000) 0.000 5.075 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.322 ( -0.000 0.000 -0.000) 0.000 5.357 ( 0.000 -0.000 0.000) 0.000 5.698 ( 0.000 0.000 0.000) 0.000 5.943 ( 0.000 0.000 0.000) 0.000 6.041 ( -0.000 0.000 -0.000) 0.000 6.160 ( 0.000 0.000 0.000) 0.000 7.228 ( -0.000 0.000 -0.000) 0.000 7.279 ( 0.000 -0.000 0.000) 0.000 8.241 ( 0.000 0.000 0.000) 0.000 8.341 ( 0.000 0.000 0.000) 0.000 8.406 ( 0.000 0.000 0.000) 0.000 8.435 ( 0.000 0.000 0.000) 0.000 8.561 ( 0.000 0.000 0.000) 0.000 8.566 ( 0.000 0.000 0.000) 0.000 8.758 ( 0.000 0.000 0.000) 0.000 9.207 ( 0.000 0.000 0.000) 0.000 9.640 ( 0.000 0.000 0.000) 0.000 11.355 ( 0.000 0.000 0.000) 0.000 11.740 ( 0.000 0.000 0.000) 0.000 12.394 ( 0.000 0.000 0.000) 0.000 15.368 ( 0.000 0.000 0.000) 0.000 16.499 ( 0.000 0.000 0.000) 0.000 16.631 ( 0.000 0.000 0.000) 0.000 19.236 ( 0.000 0.000 0.000) 0.000 19.853 ( 0.000 0.000 0.000) 0.000 19.918 ( 0.000 0.000 0.000) 0.000 24.814 ( 0.000 0.000 0.000) 0.000 24.954 ( 0.000 0.000 0.000) 0.000 25.097 ( 0.000 0.000 0.000) 0.000 25.139 ( 0.000 0.000 0.000) 0.000 25.162 ( 0.000 0.000 0.000) 0.000 25.505 ( 0.000 0.000 0.000) 0.000 39.929 ( 0.000 0.000 0.000) 0.000 40.248 ( 0.000 0.000 0.000) 0.000 40.477 ( -0.000 0.000 -0.000) 0.000 40.536 ( 0.000 0.000 0.000) 0.000 40.540 ( 0.000 0.000 0.000) 0.000 42.428 ( 0.000 0.000 0.000) 0.000 43.236 ( 0.000 0.000 0.000) 0.000 43.629 ( 0.000 0.000 0.000) 0.000 43.923 ( 0.000 0.000 0.000) 0.000 44.314 ( 0.000 0.000 0.000) 0.000 45.504 ( 0.000 0.000 0.000) 0.000 45.624 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 76 (22/65) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 0.000 -0.000 23.465) 23.465 0.602 ( 0.000 -0.000 23.465) 23.465 0.984 ( 0.000 -0.000 36.990) 36.990 1.147 ( 0.000 -0.000 12.049) 12.049 1.872 ( 0.000 -0.000 0.845) 0.845 2.072 ( 0.000 -0.000 16.059) 16.059 2.072 ( 0.000 -0.000 16.059) 16.059 2.398 ( 0.000 -0.000 14.639) 14.639 2.398 ( 0.000 -0.000 14.639) 14.639 3.484 ( -0.000 0.000 -3.703) 3.703 3.484 ( -0.000 0.000 -3.703) 3.703 3.814 ( 0.000 -0.000 9.709) 9.709 4.082 ( 0.000 -0.000 2.747) 2.747 4.082 ( 0.000 -0.000 2.747) 2.747 4.259 ( 0.000 -0.000 0.490) 0.490 4.656 ( -0.000 0.000 -4.925) 4.925 4.656 ( -0.000 0.000 -4.925) 4.925 4.737 ( 0.000 -0.000 10.013) 10.013 4.814 ( 0.000 -0.000 1.921) 1.921 4.814 ( 0.000 -0.000 1.921) 1.921 4.818 ( -0.000 0.000 -0.728) 0.728 5.032 ( -0.000 0.000 -4.855) 4.855 5.224 ( 0.000 -0.000 4.499) 4.499 5.224 ( 0.000 -0.000 4.499) 4.499 6.137 ( -0.000 0.000 -6.278) 6.278 6.137 ( -0.000 0.000 -6.278) 6.278 6.275 ( -0.000 0.000 -6.179) 6.179 6.275 ( -0.000 0.000 -6.179) 6.179 7.464 ( -0.000 0.000 -4.235) 4.235 7.873 ( -0.000 0.000 -0.719) 0.719 8.375 ( -0.000 0.000 -1.414) 1.414 8.375 ( -0.000 0.000 -1.414) 1.414 8.432 ( 0.000 -0.000 0.313) 0.313 8.432 ( 0.000 0.000 0.313) 0.313 8.638 ( -0.000 0.000 -2.975) 2.975 8.853 ( 0.000 -0.000 0.139) 0.139 8.853 ( 0.000 0.000 0.139) 0.139 9.761 ( 0.000 -0.000 0.055) 0.055 9.862 ( -0.000 0.000 -2.072) 2.072 11.142 ( -0.000 0.000 -0.470) 0.470 11.142 ( -0.000 0.000 -0.470) 0.470 12.478 ( -0.000 0.000 -0.109) 0.109 15.233 ( 0.000 -0.000 2.349) 2.349 16.614 ( -0.000 0.000 -0.807) 0.807 16.614 ( -0.000 0.000 -0.807) 0.807 19.261 ( -0.000 0.000 -0.890) 0.890 19.828 ( 0.000 -0.000 1.070) 1.070 19.828 ( 0.000 -0.000 1.070) 1.070 24.783 ( 0.000 -0.000 1.658) 1.658 24.783 ( 0.000 -0.000 1.658) 1.658 25.089 ( 0.000 0.000 -0.186) 0.186 25.089 ( -0.000 0.000 -0.186) 0.186 25.141 ( 0.000 -0.000 1.155) 1.155 25.642 ( -0.000 0.000 -0.704) 0.704 39.963 ( 0.000 -0.000 1.169) 1.169 39.963 ( 0.000 -0.000 1.169) 1.169 40.477 ( -0.000 0.000 -0.310) 0.310 40.477 ( -0.000 0.000 -0.310) 0.310 40.521 ( 0.000 -0.000 0.268) 0.268 42.472 ( -0.000 0.000 -0.009) 0.009 43.598 ( -0.000 0.000 -4.092) 4.092 43.598 ( -0.000 0.000 -4.092) 4.092 44.036 ( -0.000 0.000 -1.649) 1.649 44.036 ( -0.000 0.000 -1.649) 1.649 45.326 ( 0.000 -0.000 6.624) 6.624 46.352 ( 0.000 -0.000 0.212) 0.212 ======================= Grid point 77 (23/65) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.507 0.293 20.933) 20.942 0.933 ( 5.634 3.253 22.756) 23.667 1.399 ( 12.541 7.240 12.338) 19.024 1.443 ( 14.542 8.396 24.910) 30.042 1.874 ( -1.316 -0.760 3.401) 3.725 2.120 ( -5.769 -3.331 19.336) 20.451 2.315 ( 5.000 2.887 14.672) 15.767 2.426 ( 1.039 0.600 9.289) 9.366 2.836 ( 16.883 9.747 22.114) 29.480 3.431 ( -0.580 -0.335 -5.512) 5.553 3.495 ( 2.009 1.160 -6.141) 6.565 3.914 ( 1.598 0.923 11.102) 11.254 4.005 ( -7.963 -4.597 1.745) 9.359 4.206 ( 4.245 2.451 1.507) 5.128 4.243 ( -0.638 -0.368 1.043) 1.277 4.492 ( -4.600 -2.656 -1.821) 5.615 4.680 ( 0.477 0.275 -4.328) 4.363 4.716 ( -8.941 -5.162 0.790) 10.354 4.784 ( -1.894 -1.094 5.079) 5.530 4.840 ( 0.771 0.445 7.277) 7.331 4.964 ( 0.423 0.244 -3.052) 3.090 4.970 ( 8.320 4.803 -0.643) 9.628 5.309 ( 5.071 2.928 2.910) 6.539 5.338 ( 4.337 2.504 3.280) 5.986 5.983 ( -5.005 -2.890 -9.763) 11.346 6.152 ( -2.697 -1.557 -11.386) 11.804 6.156 ( 3.742 2.160 -6.051) 7.435 6.285 ( 2.779 1.605 -5.874) 6.694 7.410 ( -1.400 -0.808 -4.729) 4.997 7.690 ( -12.579 -7.263 3.230) 14.880 8.347 ( -0.641 -0.370 -1.178) 1.391 8.382 ( 0.267 0.154 -0.873) 0.926 8.456 ( 2.996 1.730 -2.602) 4.329 8.458 ( 0.505 0.292 -0.213) 0.621 8.616 ( -0.265 -0.153 -3.045) 3.060 8.842 ( -1.891 -1.092 0.716) 2.298 8.852 ( 0.791 0.457 -0.716) 1.160 9.661 ( -9.013 -5.204 -0.007) 10.408 9.799 ( -1.870 -1.080 -2.679) 3.441 11.147 ( 1.579 0.912 -0.859) 2.016 11.265 ( 9.027 5.212 -0.292) 10.427 12.458 ( -1.780 -1.028 0.281) 2.075 15.263 ( 0.639 0.369 2.665) 2.766 16.591 ( -0.627 -0.362 -1.128) 1.340 16.620 ( 0.519 0.300 -0.727) 0.942 19.253 ( 0.049 0.028 -1.017) 1.019 19.823 ( -0.727 -0.420 1.033) 1.331 19.865 ( 1.584 0.914 0.761) 1.981 24.794 ( 0.328 0.189 1.541) 1.587 24.820 ( 1.212 0.700 2.418) 2.794 25.060 ( -2.585 -1.492 1.760) 3.465 25.066 ( -1.058 -0.611 -0.756) 1.437 25.195 ( 3.297 1.904 -0.018) 3.807 25.623 ( -1.124 -0.649 -0.908) 1.584 39.967 ( 0.207 0.119 1.092) 1.118 39.992 ( 0.625 0.361 1.788) 1.928 40.397 ( -3.700 -2.136 2.193) 4.803 40.456 ( -0.746 -0.431 -0.804) 1.178 40.705 ( 11.306 6.528 -6.327) 14.507 42.467 ( -0.384 -0.222 -0.056) 0.447 43.542 ( 0.635 0.366 -6.072) 6.116 43.603 ( 1.819 1.050 -3.676) 4.234 44.035 ( 2.227 1.286 -2.801) 3.802 44.041 ( 1.088 0.628 -1.832) 2.221 45.374 ( -1.464 -0.845 7.887) 8.066 46.023 ( -26.027 -15.027 15.269) 33.710 ======================= Grid point 78 (24/65) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 1.527 0.881 17.038) 17.129 1.203 ( 2.273 1.312 20.104) 20.275 1.787 ( 10.646 6.146 9.360) 15.450 1.897 ( 2.384 1.376 8.131) 8.585 1.928 ( 16.102 9.297 12.026) 22.144 2.157 ( -6.338 -3.659 20.895) 22.139 2.507 ( 2.149 1.241 12.616) 12.858 2.581 ( 7.151 4.128 5.063) 9.685 3.353 ( 13.936 8.046 17.540) 23.803 3.382 ( 1.311 0.757 -6.599) 6.770 3.441 ( -2.252 -1.300 -4.936) 5.579 3.770 ( -14.408 -8.319 -0.195) 16.638 4.081 ( 4.477 2.585 10.593) 11.787 4.180 ( -3.049 -1.760 -5.355) 6.408 4.275 ( 2.321 1.340 1.643) 3.144 4.464 ( -12.261 -7.079 -1.141) 14.204 4.481 ( 1.122 0.648 4.126) 4.325 4.645 ( -2.027 -1.170 -2.600) 3.498 4.766 ( -3.732 -2.155 2.023) 4.761 4.917 ( -1.414 -0.816 10.600) 10.725 4.993 ( 3.020 1.744 -1.394) 3.756 5.138 ( 7.997 4.617 -2.189) 9.490 5.434 ( 4.247 2.452 2.728) 5.612 5.443 ( 4.160 2.402 0.774) 4.866 5.801 ( -3.859 -2.228 -8.391) 9.501 5.972 ( -4.117 -2.377 -10.902) 11.893 6.187 ( 3.876 2.238 -5.974) 7.464 6.291 ( 2.516 1.452 -5.843) 6.526 7.334 ( -2.138 -1.234 -3.968) 4.673 7.488 ( -8.348 -4.820 2.235) 9.895 8.328 ( -0.262 -0.151 -1.137) 1.176 8.393 ( 1.104 0.638 0.085) 1.278 8.444 ( -1.305 -0.753 -0.834) 1.722 8.480 ( 1.673 0.966 -3.168) 3.711 8.573 ( -1.048 -0.605 -3.114) 3.341 8.803 ( -2.139 -1.235 0.771) 2.587 8.863 ( 0.815 0.470 -1.307) 1.610 9.466 ( -7.837 -4.525 -0.332) 9.055 9.750 ( -0.941 -0.543 -2.287) 2.531 11.187 ( 2.641 1.525 -0.655) 3.119 11.451 ( 7.645 4.414 0.832) 8.866 12.415 ( -2.539 -1.466 0.598) 2.992 15.298 ( 0.546 0.316 2.329) 2.413 16.573 ( -0.282 -0.163 -0.826) 0.888 16.623 ( 0.353 0.204 -0.916) 1.003 19.248 ( 0.195 0.112 -0.879) 0.907 19.817 ( -0.742 -0.428 1.102) 1.396 19.898 ( 0.986 0.569 0.505) 1.246 24.820 ( 1.011 0.584 1.266) 1.722 24.868 ( 1.155 0.667 2.460) 2.798 25.018 ( -2.907 -1.678 1.841) 3.828 25.034 ( -1.114 -0.643 -0.964) 1.607 25.269 ( 3.685 2.128 -0.042) 4.255 25.581 ( -2.016 -1.164 -1.059) 2.557 39.991 ( 1.156 0.667 1.239) 1.821 40.013 ( -0.013 -0.007 1.526) 1.526 40.342 ( -3.347 -1.932 1.800) 4.263 40.437 ( -0.328 -0.189 -0.688) 0.786 40.861 ( 8.839 5.103 -6.296) 11.992 42.457 ( -0.468 -0.270 -0.140) 0.559 43.521 ( 2.663 1.537 -7.212) 7.840 43.611 ( 1.682 0.971 -3.420) 3.934 44.050 ( 1.228 0.709 -2.046) 2.489 44.073 ( 3.521 2.033 -2.957) 5.027 45.390 ( -3.351 -1.935 7.402) 8.352 45.661 ( -21.697 -12.527 17.820) 30.745 ======================= Grid point 79 (25/65) ======================= q-point: ( 0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -2.334 -1.348 14.954) 15.195 1.342 ( -3.584 -2.069 15.287) 15.837 1.864 ( -2.232 -1.288 7.218) 7.664 2.114 ( -2.309 -1.333 14.988) 15.224 2.277 ( 4.691 2.708 15.218) 16.154 2.297 ( 11.939 6.893 4.196) 14.410 2.605 ( -2.617 -1.511 10.088) 10.531 2.786 ( 8.450 4.879 3.721) 10.443 3.327 ( -3.621 -2.091 -4.400) 6.070 3.390 ( 0.954 0.551 -3.280) 3.460 3.441 ( -11.017 -6.360 -4.354) 13.445 3.658 ( 2.622 1.514 8.739) 9.248 4.058 ( -1.209 -0.698 -3.797) 4.045 4.217 ( -9.719 -5.611 -0.861) 11.255 4.264 ( 2.580 1.489 8.788) 9.279 4.351 ( 3.264 1.884 1.176) 3.948 4.533 ( -2.345 -1.354 2.058) 3.401 4.567 ( -3.191 -1.842 -1.618) 4.024 4.596 ( -6.619 -3.822 -10.339) 12.858 4.932 ( -4.297 -2.481 5.591) 7.475 5.043 ( 2.332 1.346 -0.636) 2.767 5.213 ( 2.984 1.723 -8.537) 9.206 5.525 ( 1.935 1.117 3.135) 3.850 5.554 ( 4.393 2.536 2.481) 5.647 5.672 ( -1.222 -0.706 -4.757) 4.962 5.945 ( 4.172 2.409 7.630) 9.023 6.214 ( 3.355 1.937 -5.897) 7.055 6.290 ( 2.172 1.254 -6.219) 6.706 7.258 ( -1.995 -1.152 -3.747) 4.399 7.386 ( -2.906 -1.678 1.521) 3.684 8.316 ( 0.182 0.105 -1.323) 1.340 8.404 ( -1.465 -0.846 -0.697) 1.829 8.424 ( 1.869 1.079 -0.672) 2.261 8.474 ( -0.385 -0.222 -2.055) 2.103 8.542 ( 1.484 0.857 -3.552) 3.944 8.769 ( -1.447 -0.835 -0.166) 1.679 8.866 ( 0.246 0.142 0.271) 0.392 9.353 ( -2.803 -1.619 -0.296) 3.251 9.722 ( 0.027 0.016 -1.747) 1.748 11.236 ( 2.108 1.217 -0.036) 2.435 11.580 ( 3.491 2.015 1.571) 4.326 12.371 ( -1.998 -1.153 0.736) 2.421 15.319 ( -0.227 -0.131 1.544) 1.566 16.568 ( 0.207 0.120 -0.127) 0.271 16.620 ( 0.256 0.148 -1.269) 1.303 19.248 ( 0.373 0.215 -0.541) 0.692 19.812 ( -0.616 -0.356 1.225) 1.417 19.915 ( 0.333 0.192 0.150) 0.413 24.855 ( 1.430 0.826 0.922) 1.892 24.895 ( -0.289 -0.167 0.825) 0.890 24.968 ( -3.177 -1.834 1.509) 3.967 25.015 ( -0.053 -0.031 0.251) 0.259 25.341 ( 3.030 1.749 -0.388) 3.520 25.528 ( -1.987 -1.147 -0.932) 2.476 40.014 ( -0.727 -0.420 0.471) 0.963 40.033 ( 1.521 0.878 1.841) 2.544 40.286 ( -3.132 -1.809 1.143) 3.793 40.433 ( 0.245 0.141 0.036) 0.285 40.980 ( 6.824 3.940 -4.063) 8.866 42.447 ( -0.240 -0.139 -0.225) 0.357 43.529 ( 3.855 2.226 -7.453) 8.681 43.615 ( 1.485 0.857 -3.474) 3.874 44.057 ( 1.098 0.634 -2.161) 2.506 44.129 ( 3.505 2.024 -1.458) 4.302 45.319 ( -11.155 -6.441 5.573) 14.035 45.429 ( -10.879 -6.281 13.183) 18.210 ======================= Grid point 80 (26/65) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -6.848 -3.954 13.947) 16.032 1.306 ( -10.062 -5.809 10.685) 15.784 1.864 ( -3.535 -2.041 6.918) 8.032 2.115 ( -8.365 -4.830 14.147) 17.130 2.392 ( -7.326 -4.230 12.605) 15.181 2.429 ( -4.241 -2.448 -3.564) 6.057 2.564 ( -6.033 -3.483 9.562) 11.831 2.903 ( -4.569 -2.638 1.837) 5.586 3.212 ( -4.196 -2.422 -9.157) 10.359 3.232 ( 2.804 1.619 0.782) 3.331 3.521 ( 9.791 5.653 -3.918) 11.966 3.627 ( -6.078 -3.509 2.332) 7.395 4.035 ( -2.349 -1.356 -2.846) 3.932 4.071 ( -2.993 -1.728 -0.762) 3.538 4.232 ( -6.720 -3.880 -13.439) 15.518 4.384 ( -1.590 -0.918 -0.912) 2.050 4.388 ( 2.119 1.223 10.449) 10.732 4.536 ( 2.197 1.269 0.326) 2.558 4.566 ( -1.726 -0.996 -1.674) 2.603 4.816 ( -4.755 -2.746 -5.538) 7.799 5.074 ( 0.735 0.425 0.060) 0.851 5.165 ( -0.047 -0.027 -6.513) 6.513 5.563 ( -0.897 -0.518 -1.321) 1.678 5.565 ( -0.781 -0.451 3.590) 3.701 5.815 ( 7.589 4.381 9.936) 13.248 6.172 ( 7.754 4.477 11.112) 14.271 6.224 ( 2.211 1.277 -5.711) 6.256 6.279 ( 2.164 1.249 -6.958) 7.394 7.191 ( -1.339 -0.773 -3.457) 3.787 7.382 ( 0.917 0.529 1.683) 1.989 8.318 ( 1.082 0.625 -1.302) 1.804 8.384 ( 0.071 0.041 -0.298) 0.309 8.428 ( -1.812 -1.046 -2.298) 3.108 8.459 ( 2.428 1.402 -1.405) 3.136 8.586 ( 4.080 2.355 -1.307) 4.889 8.736 ( -0.970 -0.560 -1.468) 1.847 8.893 ( 1.860 1.074 1.445) 2.589 9.327 ( 0.385 0.222 -0.622) 0.764 9.723 ( 1.193 0.689 -1.093) 1.759 11.268 ( 0.492 0.284 0.652) 0.865 11.619 ( -1.133 -0.654 1.683) 2.132 12.350 ( -0.458 -0.264 0.730) 0.901 15.313 ( -1.237 -0.714 0.758) 1.617 16.578 ( 0.611 0.353 0.543) 0.890 16.613 ( 0.292 0.168 -1.573) 1.609 19.254 ( 0.471 0.272 -0.213) 0.584 19.812 ( -0.418 -0.241 1.340) 1.424 19.916 ( -0.141 -0.081 -0.264) 0.310 24.869 ( -1.691 -0.976 -1.012) 2.199 24.894 ( 1.570 0.907 0.688) 1.939 24.912 ( -3.203 -1.849 1.266) 3.910 25.036 ( 0.917 0.529 1.658) 1.967 25.362 ( -0.721 -0.416 -1.669) 1.865 25.510 ( 1.179 0.681 -0.030) 1.362 39.994 ( -1.019 -0.588 -0.641) 1.340 40.076 ( 0.176 0.101 3.068) 3.075 40.238 ( -1.477 -0.853 0.084) 1.708 40.446 ( 0.551 0.318 0.822) 1.040 41.083 ( 5.538 3.198 -2.277) 6.788 42.444 ( 0.137 0.079 -0.277) 0.319 43.553 ( 3.943 2.276 -6.441) 7.887 43.614 ( 1.345 0.777 -3.785) 4.091 44.058 ( 0.768 0.444 -2.130) 2.307 44.196 ( 3.066 1.770 1.136) 3.718 45.070 ( -14.731 -8.505 4.192) 17.519 45.361 ( -5.211 -3.009 6.581) 8.917 ======================= Grid point 81 (27/65) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -11.084 -6.399 13.289) 18.450 1.111 ( -15.450 -8.920 7.246) 19.256 1.838 ( -4.114 -2.375 6.899) 8.377 1.956 ( -16.225 -9.367 5.220) 19.449 2.076 ( -23.219 -13.405 -3.255) 27.008 2.251 ( -13.698 -7.909 16.528) 22.877 2.478 ( -9.606 -5.546 2.457) 11.361 2.753 ( -9.394 -5.424 4.877) 11.893 2.885 ( -14.546 -8.398 -17.921) 24.561 3.390 ( 7.445 4.299 -0.935) 8.648 3.600 ( 1.768 1.021 1.891) 2.783 3.739 ( 10.605 6.123 2.824) 12.567 3.880 ( -5.562 -3.211 -3.557) 7.342 4.088 ( 5.886 3.398 -3.399) 7.598 4.146 ( 1.614 0.932 -2.310) 2.968 4.317 ( -2.593 -1.497 -0.890) 3.123 4.446 ( -5.126 -2.959 -3.768) 7.016 4.555 ( 5.092 2.940 7.858) 9.814 4.628 ( 5.235 3.023 0.256) 6.051 4.743 ( 0.351 0.203 -1.306) 1.367 5.074 ( -1.051 -0.607 0.669) 1.386 5.110 ( -1.224 -0.707 -3.771) 4.027 5.517 ( -2.587 -1.493 -1.748) 3.461 5.550 ( -3.663 -2.115 3.782) 5.674 6.041 ( 5.873 3.391 7.802) 10.337 6.207 ( 0.929 0.536 -5.988) 6.084 6.269 ( 2.638 1.523 -7.251) 7.865 6.406 ( 7.042 4.066 5.880) 10.035 7.151 ( -0.316 -0.182 -1.326) 1.375 7.436 ( 2.413 1.393 1.504) 3.167 8.334 ( 1.229 0.710 -0.870) 1.665 8.377 ( -0.923 -0.533 -2.107) 2.361 8.404 ( 1.826 1.054 -0.268) 2.125 8.499 ( 2.480 1.432 -1.741) 3.351 8.660 ( 2.491 1.438 1.126) 3.089 8.711 ( 0.386 0.223 -2.223) 2.268 8.954 ( 2.416 1.395 0.052) 2.790 9.366 ( 4.545 2.624 -1.202) 5.384 9.751 ( 2.001 1.155 -0.726) 2.422 11.265 ( -1.402 -0.810 1.056) 1.933 11.564 ( -5.099 -2.944 1.310) 6.032 12.364 ( 1.129 0.652 0.724) 1.491 15.283 ( -1.888 -1.090 0.427) 2.222 16.599 ( 0.713 0.411 0.823) 1.164 16.607 ( 0.438 0.253 -1.646) 1.722 19.262 ( 0.410 0.237 -0.103) 0.484 19.817 ( -0.249 -0.144 1.388) 1.417 19.906 ( -0.320 -0.185 -0.669) 0.764 24.822 ( -1.729 -0.998 -1.157) 2.308 24.858 ( -2.871 -1.657 1.320) 3.568 24.932 ( 1.446 0.835 0.777) 1.841 25.069 ( 0.726 0.419 1.610) 1.815 25.306 ( -2.415 -1.394 -2.164) 3.530 25.556 ( 2.550 1.472 0.052) 2.945 39.966 ( -0.792 -0.457 -1.135) 1.458 40.074 ( -2.851 -1.646 3.301) 4.662 40.242 ( 1.681 0.971 0.112) 1.944 40.466 ( 0.492 0.284 1.183) 1.313 41.168 ( 4.509 2.603 -3.643) 6.354 42.448 ( 0.466 0.269 -0.277) 0.606 43.587 ( 3.191 1.843 -3.131) 4.835 43.609 ( 1.340 0.773 -4.173) 4.450 44.053 ( 0.431 0.249 -1.974) 2.036 44.273 ( 2.366 1.366 2.768) 3.889 44.800 ( -13.574 -7.837 4.713) 16.368 45.309 ( -3.655 -2.110 3.487) 5.475 ======================= Grid point 82 (28/65) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -19.368 -11.182 1.804) 22.437 0.842 ( -14.824 -8.558 14.344) 22.332 1.489 ( -30.655 -17.699 4.292) 35.657 1.575 ( -20.944 -12.092 3.844) 24.488 1.826 ( -2.211 -1.276 6.525) 7.007 2.142 ( -10.303 -5.948 15.423) 19.478 2.208 ( -14.094 -8.137 -3.563) 16.660 2.466 ( -11.642 -6.722 -8.260) 15.778 2.602 ( -10.739 -6.200 9.712) 15.751 3.489 ( 3.168 1.829 -1.478) 3.945 3.660 ( 2.961 1.710 -2.903) 4.485 3.786 ( -3.913 -2.259 3.843) 5.931 3.962 ( 6.467 3.734 5.400) 9.216 4.187 ( 3.089 1.783 -2.738) 4.497 4.201 ( 3.811 2.200 -3.944) 5.909 4.336 ( 8.607 4.969 -3.765) 10.627 4.344 ( -1.907 -1.101 2.886) 3.630 4.689 ( 2.226 1.285 2.579) 3.642 4.738 ( 4.757 2.746 0.310) 5.502 4.789 ( 2.370 1.369 4.014) 4.858 5.044 ( -2.083 -1.203 0.583) 2.475 5.064 ( -0.113 -0.065 -1.907) 1.911 5.411 ( -5.171 -2.985 -5.807) 8.329 5.475 ( -6.482 -3.742 3.559) 8.287 6.171 ( 0.856 0.494 -6.497) 6.572 6.176 ( 2.687 1.551 2.809) 4.185 6.267 ( 2.784 1.607 -6.971) 7.677 6.533 ( 3.168 1.829 -4.487) 5.789 7.188 ( 3.033 1.751 7.890) 8.632 7.489 ( 1.633 0.943 0.422) 1.933 8.357 ( 1.434 0.828 -0.276) 1.679 8.363 ( 0.997 0.576 -1.310) 1.744 8.429 ( 0.517 0.299 -0.937) 1.111 8.527 ( 1.963 1.133 -3.160) 3.889 8.701 ( 0.240 0.139 1.790) 1.812 8.732 ( 3.340 1.928 -1.678) 4.206 8.960 ( -1.544 -0.891 -1.063) 2.076 9.500 ( 9.336 5.390 -3.451) 11.319 9.790 ( 2.271 1.311 -0.871) 2.763 11.229 ( -2.673 -1.543 0.931) 3.224 11.437 ( -7.487 -4.322 0.531) 8.661 12.405 ( 1.931 1.115 0.905) 2.406 15.248 ( -1.791 -1.034 0.754) 2.202 16.605 ( 0.602 0.348 -1.451) 1.609 16.618 ( 0.450 0.260 0.621) 0.810 19.267 ( 0.235 0.136 -0.263) 0.378 19.823 ( -0.216 -0.125 1.333) 1.356 19.891 ( -0.427 -0.247 -1.527) 1.605 24.784 ( -1.142 -0.659 -0.489) 1.407 24.817 ( -2.224 -1.284 1.596) 3.024 24.969 ( 1.246 0.719 1.591) 2.145 25.091 ( 0.250 0.145 1.102) 1.139 25.240 ( -1.959 -1.131 -2.303) 3.228 25.605 ( 2.050 1.184 -0.229) 2.379 39.946 ( -0.228 -0.132 -0.819) 0.860 40.030 ( -3.231 -1.866 2.172) 4.317 40.292 ( 2.144 1.238 1.524) 2.907 40.483 ( 0.154 0.089 1.011) 1.027 41.169 ( 0.777 0.449 -14.211) 14.239 42.458 ( 0.568 0.328 -0.201) 0.686 43.601 ( 1.468 0.848 -4.431) 4.744 43.640 ( 2.201 1.271 2.099) 3.296 44.045 ( 0.288 0.166 -1.766) 1.797 44.273 ( -3.800 -2.194 -5.534) 7.063 44.728 ( -0.442 -0.255 30.523) 30.527 45.277 ( -1.828 -1.056 3.368) 3.975 ======================= Grid point 85 (29/65) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 0.000 -1.680 23.297) 23.358 1.123 ( 0.000 9.017 16.612) 18.901 1.516 ( 0.000 14.665 13.376) 19.848 1.636 ( 0.000 8.023 23.950) 25.258 1.945 ( 0.000 6.419 3.580) 7.350 2.307 ( 0.000 -1.640 17.367) 17.444 2.461 ( 0.000 6.389 16.233) 17.445 2.533 ( 0.000 -5.291 15.790) 16.652 2.985 ( 0.000 15.299 23.512) 28.051 3.409 ( -0.000 1.345 -7.739) 7.855 3.422 ( -0.000 0.158 -4.332) 4.335 4.010 ( 0.000 0.928 10.226) 10.267 4.105 ( 0.000 -1.529 3.641) 3.949 4.173 ( 0.000 -0.879 1.975) 2.162 4.225 ( 0.000 -4.925 0.856) 4.999 4.418 ( -0.000 -9.202 -0.951) 9.251 4.665 ( -0.000 2.107 -0.433) 2.151 4.791 ( 0.000 -0.972 3.683) 3.809 4.800 ( -0.000 -6.766 -3.891) 7.805 4.861 ( -0.000 3.230 -0.189) 3.235 4.977 ( -0.000 4.979 -1.177) 5.116 4.981 ( 0.000 4.898 8.891) 10.151 5.259 ( 0.000 -1.875 5.284) 5.607 5.426 ( 0.000 8.968 2.645) 9.350 5.911 ( -0.000 -4.522 -11.308) 12.179 6.048 ( -0.000 -5.467 -10.093) 11.479 6.077 ( -0.000 3.077 -7.912) 8.489 6.238 ( -0.000 4.938 -8.365) 9.713 7.368 ( -0.000 -0.594 -5.827) 5.857 7.706 ( -0.000 -11.798 -0.915) 11.833 8.336 ( -0.000 -0.931 -1.292) 1.593 8.374 ( -0.000 1.099 -1.317) 1.715 8.387 ( -0.000 -2.591 -0.513) 2.642 8.481 ( 0.000 1.668 0.236) 1.684 8.609 ( -0.000 2.146 -3.534) 4.135 8.797 ( 0.000 -5.049 0.105) 5.050 8.890 ( 0.000 1.829 0.066) 1.830 9.643 ( -0.000 -13.434 -0.483) 13.443 9.770 ( -0.000 -2.120 -3.076) 3.736 11.178 ( -0.000 3.763 -0.380) 3.783 11.242 ( -0.000 11.294 -0.608) 11.310 12.463 ( 0.000 -1.549 0.287) 1.575 15.287 ( 0.000 0.698 2.988) 3.068 16.577 ( -0.000 -1.303 -1.210) 1.778 16.616 ( -0.000 0.859 -0.791) 1.168 19.244 ( -0.000 0.107 -1.146) 1.151 19.843 ( 0.000 0.082 0.770) 0.775 19.865 ( 0.000 0.780 1.569) 1.752 24.801 ( 0.000 -0.618 1.916) 2.013 24.848 ( 0.000 2.112 2.687) 3.418 25.054 ( 0.000 -1.492 0.096) 1.496 25.104 ( -0.000 0.992 -0.007) 0.992 25.172 ( 0.000 0.301 0.845) 0.897 25.615 ( -0.000 -1.246 -1.098) 1.660 39.963 ( 0.000 -1.436 1.351) 1.971 40.028 ( 0.000 3.117 2.106) 3.761 40.414 ( 0.000 -2.300 1.395) 2.690 40.492 ( -0.000 1.221 -0.140) 1.229 40.610 ( -0.000 5.918 -4.553) 7.467 42.466 ( -0.000 -0.547 -0.102) 0.557 43.459 ( -0.000 -3.311 -5.759) 6.643 43.589 ( -0.000 4.224 -4.451) 6.136 43.982 ( -0.000 -0.758 -2.664) 2.770 44.056 ( -0.000 5.071 -2.587) 5.693 45.450 ( 0.000 -1.544 9.109) 9.239 46.131 ( 0.000 -21.031 8.504) 22.686 ======================= Grid point 86 (30/65) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -0.595 1.483 20.637) 20.698 1.359 ( 3.543 5.999 13.911) 15.558 1.834 ( 6.789 15.537 12.092) 20.825 1.903 ( 6.317 4.011 12.681) 14.724 2.038 ( -2.573 9.783 7.069) 12.342 2.430 ( -2.941 -1.671 19.852) 20.138 2.576 ( -1.472 -1.623 12.893) 13.078 2.651 ( 0.501 4.877 12.058) 13.017 3.320 ( 1.182 2.114 -2.818) 3.715 3.368 ( 1.815 1.085 -2.501) 3.275 3.447 ( 5.356 7.758 13.712) 16.640 3.928 ( -12.312 -6.941 1.064) 14.174 4.107 ( -0.809 -8.932 -3.956) 9.802 4.168 ( 0.990 2.665 10.648) 11.021 4.240 ( 4.640 -1.920 2.074) 5.433 4.425 ( 3.136 -3.404 3.891) 6.047 4.569 ( -10.835 -6.421 -2.908) 12.926 4.675 ( -1.451 1.710 -0.350) 2.270 4.841 ( -3.437 0.934 1.405) 3.829 4.929 ( 5.575 1.756 -0.464) 5.864 5.029 ( 1.106 3.525 0.820) 3.784 5.096 ( 0.140 4.462 5.727) 7.261 5.324 ( 4.208 -2.681 4.576) 6.770 5.518 ( 0.688 7.168 0.000) 7.201 5.754 ( -2.186 -2.464 -9.683) 10.228 5.908 ( -0.908 -3.296 -6.943) 7.739 6.076 ( 4.390 2.322 -8.294) 9.667 6.220 ( 1.539 3.379 -8.336) 9.126 7.307 ( -0.928 -0.162 -5.878) 5.953 7.542 ( -5.031 -9.640 -0.804) 10.904 8.318 ( -0.168 -0.651 -1.021) 1.222 8.376 ( 1.574 -1.118 -0.272) 1.950 8.387 ( 2.024 -0.739 -2.063) 2.983 8.488 ( -1.228 0.971 0.932) 1.822 8.572 ( -2.148 0.468 -3.888) 4.467 8.766 ( 1.727 -4.895 -0.265) 5.197 8.890 ( -1.033 1.159 -0.063) 1.554 9.465 ( -3.941 -13.472 -1.008) 14.073 9.727 ( -0.187 -1.558 -2.591) 3.029 11.210 ( -0.163 6.155 -0.551) 6.181 11.402 ( 5.578 9.375 0.424) 10.917 12.438 ( -1.541 -1.859 0.554) 2.477 15.319 ( 0.069 0.617 2.654) 2.726 16.557 ( 0.325 -1.240 -0.968) 1.606 16.616 ( -0.022 0.777 -0.894) 1.185 19.238 ( 0.195 0.233 -1.010) 1.055 19.840 ( -0.977 -0.036 1.090) 1.465 19.894 ( 0.850 0.548 0.990) 1.415 24.818 ( 0.753 -0.469 1.724) 1.939 24.893 ( 0.195 1.917 2.525) 3.176 25.038 ( -0.851 -0.491 0.092) 0.987 25.074 ( -3.427 -0.191 0.599) 3.485 25.222 ( 3.936 0.818 0.229) 4.027 25.583 ( -1.067 -1.690 -1.226) 2.345 39.971 ( 1.235 -1.493 1.403) 2.392 40.067 ( -1.397 3.609 1.997) 4.355 40.390 ( -2.864 -1.741 1.927) 3.866 40.459 ( -2.482 1.617 -0.879) 3.090 40.709 ( 9.025 3.471 -4.828) 10.807 42.457 ( -0.246 -0.678 -0.180) 0.744 43.404 ( 2.701 -2.952 -5.634) 6.910 43.591 ( 0.260 3.715 -4.419) 5.779 43.976 ( 2.615 -0.538 -2.585) 3.716 44.085 ( -0.111 6.509 -2.824) 7.096 45.488 ( -2.518 -2.550 8.604) 9.320 45.921 ( -12.230 -17.027 10.681) 23.528 ======================= Grid point 87 (31/65) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -2.813 2.583 17.152) 17.572 1.529 ( -1.885 3.368 11.274) 11.917 2.008 ( -2.635 2.256 8.261) 8.960 2.197 ( 7.518 5.314 5.886) 10.927 2.214 ( 5.513 10.103 10.312) 15.453 2.494 ( -5.705 -3.328 20.930) 21.948 2.690 ( 2.372 -0.504 9.290) 9.602 2.791 ( 1.848 6.165 7.298) 9.731 3.294 ( -1.705 -5.322 -4.453) 7.146 3.311 ( 1.977 4.456 -6.109) 7.816 3.623 ( -15.554 -7.405 0.690) 17.240 3.727 ( 1.123 3.687 9.658) 10.399 3.978 ( 1.175 -9.248 -1.995) 9.533 4.285 ( 2.990 -2.997 5.515) 6.952 4.308 ( -10.441 -4.767 -0.891) 11.512 4.366 ( 1.771 5.056 5.499) 7.677 4.461 ( 2.671 -3.299 0.437) 4.267 4.652 ( -4.938 3.277 -3.918) 7.105 4.672 ( -11.408 -3.209 -4.490) 12.673 4.996 ( -1.542 -1.390 -2.565) 3.300 5.029 ( -0.656 2.482 -1.844) 3.161 5.135 ( 0.969 2.401 -3.177) 4.099 5.425 ( 5.699 -3.465 4.043) 7.800 5.607 ( 4.736 2.951 2.931) 6.303 5.662 ( -1.776 3.222 -2.151) 4.262 5.946 ( 5.848 2.358 6.344) 8.945 6.103 ( 5.164 2.051 -8.304) 9.991 6.203 ( 2.152 1.629 -8.041) 8.482 7.239 ( -1.456 0.148 -5.639) 5.826 7.408 ( -2.446 -5.841 0.621) 6.363 8.304 ( 0.225 -0.039 -1.177) 1.199 8.389 ( 1.639 -1.619 -0.991) 2.508 8.397 ( 1.361 1.414 -1.954) 2.769 8.479 ( -1.732 -0.012 1.041) 2.021 8.509 ( -0.989 0.411 -3.871) 4.016 8.744 ( 0.941 -3.736 -1.004) 3.981 8.892 ( -0.291 1.266 0.476) 1.384 9.305 ( -0.824 -10.735 -0.833) 10.799 9.698 ( 0.451 -0.933 -1.969) 2.225 11.269 ( -0.003 7.300 -0.339) 7.308 11.554 ( 4.115 4.452 1.353) 6.212 12.397 ( -2.037 -1.721 0.780) 2.778 15.340 ( -0.477 0.176 1.869) 1.937 16.551 ( 0.957 -1.026 -0.436) 1.469 16.613 ( -0.215 0.791 -1.100) 1.372 19.238 ( 0.436 0.349 -0.676) 0.877 19.834 ( -0.909 -0.103 1.325) 1.610 19.912 ( 0.350 0.191 0.310) 0.505 24.844 ( 1.366 -0.276 1.369) 1.954 24.917 ( -0.918 0.724 0.812) 1.423 25.018 ( -3.540 -1.556 1.442) 4.127 25.031 ( -0.641 1.266 0.610) 1.544 25.295 ( 3.969 1.022 -0.380) 4.116 25.534 ( -1.636 -1.723 -1.163) 2.645 39.995 ( 1.845 -1.438 1.211) 2.634 40.082 ( -2.300 3.278 1.530) 4.287 40.329 ( -3.704 -2.465 1.313) 4.639 40.450 ( -0.774 2.103 0.147) 2.246 40.843 ( 9.277 2.485 -4.403) 10.565 42.445 ( -0.184 -0.533 -0.281) 0.631 43.396 ( 4.731 -2.091 -4.864) 7.100 43.589 ( 0.344 2.934 -4.472) 5.360 44.006 ( 3.603 0.462 -2.189) 4.241 44.121 ( 0.140 5.983 -2.161) 6.363 45.457 ( -6.390 -3.761 6.071) 9.583 45.663 ( -14.037 -12.256 10.706) 21.491 ======================= Grid point 88 (32/65) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -7.210 0.649 14.472) 16.182 1.538 ( -10.055 1.625 8.334) 13.161 2.029 ( -6.228 2.449 8.804) 11.059 2.301 ( -6.743 -6.558 12.242) 15.438 2.350 ( 5.834 -3.401 -1.514) 6.921 2.576 ( -5.521 -3.212 14.490) 15.835 2.743 ( -4.432 0.748 9.591) 10.592 2.957 ( 2.539 6.537 4.126) 8.136 3.144 ( -2.762 -7.121 -5.584) 9.461 3.338 ( -11.876 -1.743 -1.762) 12.132 3.392 ( 7.785 7.705 -6.353) 12.662 3.728 ( -6.350 -1.757 3.242) 7.343 3.964 ( 3.935 -7.251 0.868) 8.296 4.083 ( -8.544 -7.069 -3.253) 11.557 4.244 ( -5.192 -5.163 -7.798) 10.697 4.366 ( -4.389 -0.432 3.521) 5.643 4.431 ( -2.601 1.600 -1.171) 3.271 4.558 ( 1.663 2.830 5.636) 6.523 4.647 ( -2.243 3.634 0.900) 4.364 4.813 ( -6.386 -2.650 -9.307) 11.594 5.063 ( 1.219 2.089 -1.021) 2.625 5.138 ( -0.060 1.343 -2.099) 2.492 5.462 ( 2.805 -5.974 1.396) 6.746 5.690 ( -2.299 5.666 1.981) 6.427 5.801 ( 8.970 2.174 8.084) 12.270 6.123 ( 4.667 1.518 -3.101) 5.805 6.160 ( 7.227 2.044 -1.989) 7.769 6.188 ( 3.069 1.942 -2.101) 4.196 7.177 ( -1.197 0.476 -4.314) 4.502 7.369 ( 1.138 -2.824 1.527) 3.407 8.310 ( 0.343 1.960 -0.641) 2.091 8.384 ( -0.198 0.098 -0.565) 0.607 8.423 ( 1.932 1.247 -1.658) 2.835 8.430 ( -1.588 -0.097 -2.935) 3.338 8.527 ( 3.327 2.008 -0.667) 3.942 8.715 ( 0.643 -2.146 -1.909) 2.944 8.907 ( -0.143 1.270 0.929) 1.580 9.234 ( 3.792 -8.528 -1.139) 9.403 9.694 ( 1.435 -0.031 -1.325) 1.953 11.323 ( -1.629 7.018 0.125) 7.206 11.625 ( 0.992 -0.637 1.842) 2.187 12.364 ( -1.174 -1.134 0.834) 1.833 15.337 ( -1.335 -0.375 1.078) 1.757 16.560 ( 1.450 -0.822 -0.159) 1.674 16.608 ( -0.273 0.961 -1.013) 1.423 19.246 ( 0.576 0.383 -0.347) 0.774 19.832 ( -0.711 -0.184 1.443) 1.619 19.914 ( -0.125 -0.054 -0.312) 0.340 24.876 ( 1.233 -0.223 0.874) 1.528 24.892 ( -1.793 0.178 -0.692) 1.930 24.959 ( -3.358 -1.985 1.527) 4.189 25.053 ( 0.100 1.534 1.741) 2.322 25.341 ( 1.445 0.111 -1.531) 2.108 25.498 ( 0.039 -0.596 -0.459) 0.753 40.006 ( -0.463 -0.165 -0.295) 0.573 40.097 ( -0.181 0.943 2.751) 2.913 40.262 ( -2.815 -2.434 0.587) 3.767 40.465 ( -0.502 2.090 0.996) 2.369 40.967 ( 8.205 2.245 -4.237) 9.503 42.438 ( 0.113 -0.206 -0.357) 0.427 43.431 ( 5.680 -1.037 -2.917) 6.469 43.581 ( 0.461 2.474 -4.626) 5.266 44.047 ( 1.612 2.941 -2.493) 4.179 44.170 ( 2.289 2.739 0.351) 3.587 45.282 ( -14.630 -6.920 4.627) 16.833 45.485 ( -7.718 -6.561 7.520) 12.616 ======================= Grid point 89 (33/65) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( -11.335 -5.003 11.311) 16.777 1.399 ( -17.187 2.471 5.838) 18.319 2.002 ( -8.115 0.206 9.181) 12.255 2.130 ( -11.007 -15.736 5.726) 20.039 2.257 ( -13.502 -5.850 0.524) 14.725 2.422 ( -10.616 -13.392 7.582) 18.695 2.690 ( -9.773 -1.779 -0.795) 9.966 2.907 ( -12.998 -3.456 -4.634) 14.225 2.978 ( -11.331 2.028 5.979) 12.971 3.308 ( 6.011 4.458 -1.715) 7.678 3.552 ( 4.815 1.807 -4.030) 6.534 3.684 ( 5.122 9.833 -1.020) 11.133 3.930 ( -4.384 -3.055 5.509) 7.675 3.968 ( 4.860 -6.829 -0.591) 8.403 4.112 ( -0.116 -1.155 -5.598) 5.717 4.363 ( 1.730 -5.280 2.377) 6.043 4.401 ( -2.677 2.850 0.561) 3.950 4.523 ( -6.182 -2.397 0.631) 6.661 4.721 ( 0.529 3.675 0.882) 3.816 4.741 ( 2.111 4.311 3.514) 5.949 5.081 ( 0.174 0.871 -0.501) 1.020 5.123 ( -1.770 2.006 -1.122) 2.901 5.437 ( 0.528 -7.609 0.573) 7.649 5.693 ( -4.904 3.643 1.627) 6.322 5.992 ( 8.203 -1.431 1.023) 8.389 6.152 ( 3.823 1.087 -9.730) 10.511 6.164 ( 1.622 3.773 -2.095) 4.610 6.357 ( 6.960 1.365 3.247) 7.801 7.147 ( 0.002 0.947 -1.192) 1.522 7.404 ( 3.306 -1.068 1.329) 3.720 8.328 ( -0.301 1.872 -0.385) 1.935 8.376 ( -1.075 0.800 -2.838) 3.139 8.390 ( 0.868 0.921 0.019) 1.265 8.465 ( 2.011 1.373 -0.793) 2.560 8.601 ( 3.569 0.003 -0.607) 3.620 8.715 ( 1.866 4.173 -2.729) 5.324 8.924 ( 1.084 -0.135 -0.115) 1.098 9.242 ( 6.937 -5.379 -2.067) 9.018 9.717 ( 2.192 0.675 -1.047) 2.522 11.339 ( -3.863 5.116 0.572) 6.436 11.607 ( -2.411 -4.066 1.834) 5.070 12.358 ( 0.526 -0.500 0.794) 1.076 15.312 ( -1.999 -0.716 0.737) 2.248 16.573 ( 1.369 -0.417 -0.852) 1.665 16.609 ( 0.036 0.935 -0.075) 0.938 19.255 ( 0.516 0.300 -0.231) 0.640 19.832 ( -0.441 -0.498 1.339) 1.495 19.905 ( -0.412 0.035 -0.724) 0.834 24.842 ( -2.446 0.068 -1.034) 2.656 24.904 ( -2.977 -1.625 1.596) 3.748 24.917 ( 1.805 -0.278 1.350) 2.271 25.079 ( 0.245 0.526 1.307) 1.430 25.314 ( -1.984 -0.347 -2.058) 2.880 25.523 ( 2.671 0.587 -0.107) 2.737 39.982 ( -1.770 1.026 -1.263) 2.405 40.116 ( -1.190 -3.051 3.943) 5.125 40.227 ( 0.581 -0.168 0.127) 0.618 40.483 ( -0.394 1.158 1.137) 1.670 41.060 ( 5.869 2.499 -6.322) 8.981 42.440 ( 0.457 0.120 -0.341) 0.583 43.505 ( 5.457 0.308 0.031) 5.465 43.575 ( 0.804 2.644 -4.169) 5.002 44.061 ( -0.868 3.876 -2.801) 4.861 44.246 ( 3.826 -0.338 2.509) 4.588 45.022 ( -14.748 -6.537 7.182) 17.658 45.386 ( -5.045 -4.396 4.130) 7.864 ======================= Grid point 90 (34/65) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -19.167 -7.360 0.478) 20.537 1.167 ( -18.026 -4.149 10.066) 21.059 1.811 ( -18.147 -11.134 7.340) 22.520 1.907 ( -23.398 -4.786 4.900) 24.380 1.945 ( -7.292 -3.941 9.205) 12.387 2.186 ( -9.304 -14.532 1.952) 17.365 2.425 ( -10.856 -3.817 -4.669) 12.419 2.628 ( -14.828 0.925 -0.282) 14.859 2.919 ( -15.396 4.332 18.239) 24.258 3.437 ( 6.409 4.071 -2.928) 8.138 3.551 ( 2.676 -2.442 -3.403) 4.970 3.879 ( -2.239 0.327 6.297) 6.691 3.979 ( 6.256 -8.835 -3.421) 11.353 3.990 ( 7.962 11.224 2.482) 13.984 4.130 ( 5.487 4.323 -4.282) 8.194 4.351 ( -4.626 3.630 -0.192) 5.883 4.391 ( 2.209 -1.789 4.948) 5.706 4.512 ( 6.422 -6.369 4.060) 9.914 4.754 ( 0.398 1.030 2.337) 2.585 4.846 ( 1.014 1.790 2.893) 3.550 5.075 ( -1.604 -0.393 0.206) 1.664 5.123 ( -2.070 7.428 0.618) 7.736 5.345 ( -2.558 -8.342 -1.734) 8.896 5.625 ( -7.509 0.594 0.767) 7.571 6.035 ( 5.240 -3.640 -7.563) 9.895 6.159 ( 4.478 3.138 -9.190) 10.693 6.213 ( 0.263 4.067 -0.156) 4.078 6.447 ( 3.683 -1.146 -3.243) 5.040 7.196 ( 3.883 1.450 4.531) 6.141 7.454 ( 3.061 -0.877 -0.186) 3.190 8.327 ( 0.355 0.236 -0.583) 0.722 8.374 ( 0.295 3.188 -1.516) 3.543 8.413 ( 0.695 0.129 -0.025) 0.707 8.500 ( 1.477 2.174 -1.451) 3.003 8.620 ( 2.799 -2.668 -1.093) 4.018 8.782 ( 0.323 7.309 -1.764) 7.526 8.926 ( 1.154 -2.727 -1.157) 3.179 9.329 ( 10.699 -0.210 -3.777) 11.348 9.752 ( 2.422 0.882 -1.200) 2.843 11.302 ( -5.295 1.557 0.576) 5.550 11.517 ( -5.690 -4.064 1.429) 7.137 12.383 ( 2.081 -0.254 0.780) 2.237 15.280 ( -2.063 -0.639 1.059) 2.405 16.581 ( 1.002 0.264 -1.426) 1.763 16.621 ( 0.270 0.468 0.501) 0.737 19.262 ( 0.296 0.148 -0.387) 0.509 19.830 ( -0.114 -1.207 0.880) 1.498 19.892 ( -0.760 0.581 -0.793) 1.243 24.803 ( -1.858 0.350 -0.354) 1.924 24.860 ( -2.676 -1.281 2.019) 3.589 24.958 ( 2.054 -0.356 1.705) 2.693 25.088 ( 0.342 -1.120 0.232) 1.194 25.262 ( -2.823 1.256 -1.416) 3.399 25.571 ( 2.792 0.468 -0.399) 2.859 39.958 ( -1.279 1.420 -1.022) 2.168 40.072 ( -2.865 -3.803 2.539) 5.396 40.271 ( 2.981 0.049 1.724) 3.444 40.489 ( -0.246 -0.515 0.581) 0.814 41.065 ( 0.291 2.916 -11.642) 12.005 42.448 ( 0.668 0.255 -0.211) 0.746 43.556 ( 1.297 3.053 -4.900) 5.917 43.629 ( 3.615 1.619 2.824) 4.865 44.050 ( -1.325 2.886 -2.426) 3.996 44.271 ( -1.569 -3.053 -1.164) 3.625 44.936 ( -0.874 -2.931 21.586) 21.802 45.325 ( -2.098 -3.071 3.957) 5.430 ======================= Grid point 94 (35/65) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 0.000 -0.311 22.351) 22.353 1.466 ( 0.000 6.609 7.928) 10.322 1.973 ( 0.000 1.097 7.917) 7.992 2.038 ( 0.000 18.620 10.573) 21.413 2.241 ( 0.000 15.530 6.655) 16.896 2.519 ( 0.000 -3.652 10.837) 11.436 2.699 ( 0.000 -7.314 14.892) 16.591 2.789 ( 0.000 3.835 9.527) 10.270 3.298 ( -0.000 -2.218 -4.350) 4.883 3.330 ( -0.000 3.045 -3.023) 4.291 3.645 ( 0.000 9.545 18.836) 21.116 3.953 ( -0.000 -14.120 -3.980) 14.671 4.019 ( 0.000 -5.702 1.687) 5.946 4.138 ( 0.000 -4.739 0.170) 4.742 4.268 ( 0.000 3.830 7.277) 8.224 4.452 ( 0.000 -2.281 8.650) 8.946 4.603 ( -0.000 -3.715 -2.927) 4.730 4.696 ( 0.000 0.552 0.463) 0.721 4.891 ( 0.000 1.259 6.591) 6.711 4.896 ( -0.000 5.445 -5.719) 7.897 5.014 ( -0.000 2.650 -5.079) 5.729 5.219 ( 0.000 2.500 9.457) 9.782 5.344 ( 0.000 -0.560 7.440) 7.461 5.486 ( -0.000 -2.770 -10.401) 10.763 5.698 ( -0.000 1.784 -4.949) 5.261 5.841 ( -0.000 0.374 -3.712) 3.731 5.995 ( -0.000 3.021 -7.095) 7.712 6.167 ( -0.000 3.274 -8.540) 9.146 7.266 ( -0.000 0.992 -6.630) 6.704 7.469 ( -0.000 -10.223 -1.863) 10.391 8.313 ( -0.000 -0.161 -0.078) 0.179 8.321 ( -0.000 -3.257 -0.499) 3.295 8.376 ( -0.000 1.410 -1.426) 2.005 8.522 ( 0.000 1.250 1.300) 1.804 8.559 ( -0.000 -0.767 -3.840) 3.916 8.697 ( 0.000 -6.149 0.923) 6.218 8.882 ( -0.000 -2.666 -0.862) 2.802 9.364 ( -0.000 -11.937 -1.344) 12.013 9.691 ( -0.000 -1.760 -2.221) 2.833 11.252 ( -0.000 4.847 -0.561) 4.879 11.475 ( 0.000 12.891 0.384) 12.896 12.437 ( 0.000 -2.005 0.545) 2.078 15.346 ( 0.000 0.511 2.334) 2.389 16.533 ( -0.000 -1.393 -0.806) 1.610 16.618 ( -0.000 0.855 -0.783) 1.159 19.231 ( -0.000 0.376 -0.891) 0.967 19.855 ( 0.000 -0.236 0.765) 0.801 19.902 ( 0.000 0.578 1.100) 1.243 24.820 ( 0.000 -0.745 1.703) 1.859 24.928 ( 0.000 1.499 1.844) 2.376 25.048 ( 0.000 0.716 0.549) 0.902 25.121 ( -0.000 0.961 -0.212) 0.984 25.181 ( 0.000 -0.800 0.858) 1.173 25.564 ( -0.000 -1.978 -1.277) 2.354 39.958 ( 0.000 -1.698 1.411) 2.208 40.134 ( 0.000 4.310 1.713) 4.637 40.428 ( 0.000 0.064 2.854) 2.855 40.512 ( -0.000 1.299 -0.363) 1.349 40.588 ( -0.000 1.354 -5.500) 5.664 42.450 ( -0.000 -0.866 -0.193) 0.887 43.314 ( -0.000 -2.984 -3.837) 4.861 43.586 ( -0.000 3.525 -4.435) 5.666 43.931 ( -0.000 -0.097 -2.129) 2.131 44.129 ( -0.000 7.932 -3.093) 8.514 45.552 ( 0.000 -3.636 7.798) 8.604 45.934 ( 0.000 -16.271 7.628) 17.970 ======================= Grid point 95 (36/65) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -1.476 -2.697 19.376) 19.619 1.619 ( 4.431 6.815 4.658) 9.369 2.032 ( 0.687 -0.390 4.209) 4.283 2.308 ( 1.857 12.862 7.799) 15.156 2.381 ( -4.724 11.148 7.450) 14.216 2.605 ( 3.252 -4.930 10.627) 12.157 2.725 ( 0.790 -2.839 9.467) 9.915 2.882 ( 1.177 2.296 4.192) 4.922 3.222 ( -0.633 -5.765 -4.512) 7.348 3.334 ( -2.694 4.236 -0.162) 5.023 3.725 ( -7.051 -13.736 0.322) 15.443 3.817 ( -0.713 -1.477 2.624) 3.094 3.909 ( -4.096 -4.760 3.795) 7.338 4.214 ( 5.177 0.330 1.964) 5.547 4.387 ( 3.583 2.214 3.343) 5.377 4.437 ( -4.355 -3.068 -0.413) 5.343 4.516 ( -6.908 0.918 8.332) 10.862 4.691 ( -0.903 -0.746 0.036) 1.172 4.787 ( -10.967 -0.538 -6.407) 12.712 4.959 ( 0.107 3.658 -8.092) 8.881 5.024 ( 2.414 3.534 -2.211) 4.817 5.183 ( -5.951 -1.597 1.131) 6.265 5.393 ( 0.014 -1.766 5.142) 5.437 5.493 ( 10.135 -2.461 -0.350) 10.435 5.704 ( 1.851 3.963 -0.594) 4.414 5.906 ( 5.865 3.387 0.908) 6.833 5.999 ( 2.401 3.467 -3.937) 5.769 6.137 ( 0.804 2.411 -5.945) 6.466 7.212 ( -0.781 1.241 -6.882) 7.036 7.373 ( -0.710 -6.781 0.588) 6.844 8.288 ( 0.311 -0.750 -0.757) 1.110 8.338 ( 2.144 -0.771 0.263) 2.294 8.381 ( 0.566 1.437 -1.497) 2.151 8.487 ( -1.279 -1.278 -4.809) 5.138 8.537 ( -2.139 0.480 2.604) 3.403 8.676 ( 1.971 -4.616 0.290) 5.027 8.858 ( 2.271 -4.489 0.015) 5.031 9.242 ( -3.033 -7.115 -0.974) 7.796 9.665 ( 0.447 -1.172 -1.496) 1.952 11.309 ( 2.054 5.324 -0.762) 5.757 11.588 ( 0.330 8.713 0.640) 8.743 12.413 ( -1.264 -1.867 0.568) 2.325 15.363 ( -0.371 0.070 1.565) 1.610 16.522 ( 0.722 -1.129 -0.336) 1.381 16.617 ( -0.227 0.855 -0.816) 1.203 19.231 ( 0.295 0.480 -0.584) 0.811 19.854 ( -0.511 -0.311 0.956) 1.128 19.914 ( 0.083 0.257 0.371) 0.459 24.833 ( 0.850 -0.790 1.411) 1.827 24.941 ( -0.704 0.490 0.343) 0.924 25.061 ( -0.973 1.635 0.175) 1.911 25.078 ( -3.596 -0.442 1.449) 3.902 25.232 ( 4.353 0.114 0.030) 4.354 25.528 ( -0.906 -1.803 -1.143) 2.319 39.965 ( 1.355 -1.642 1.332) 2.512 40.165 ( -2.094 3.979 0.760) 4.560 40.391 ( -5.875 -1.914 1.156) 6.286 40.489 ( -0.833 2.670 0.467) 2.836 40.673 ( 9.732 0.988 -3.594) 10.421 42.440 ( -0.098 -0.712 -0.210) 0.749 43.288 ( 2.671 -2.028 -1.792) 3.802 43.578 ( -0.150 3.198 -4.334) 5.389 43.941 ( 2.832 0.481 -1.318) 3.161 44.171 ( -0.688 7.687 -2.815) 8.215 45.545 ( -3.242 -4.537 5.121) 7.571 45.791 ( -7.621 -13.292 6.418) 16.611 ======================= Grid point 96 (37/65) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( -3.688 -7.619 13.500) 15.934 1.776 ( -2.792 12.697 4.327) 13.701 2.076 ( 5.061 -2.850 0.869) 5.873 2.303 ( -5.867 -8.147 5.804) 11.597 2.442 ( -7.073 -3.253 8.791) 11.743 2.735 ( 1.518 2.310 11.671) 11.993 2.829 ( -1.160 0.126 3.639) 3.822 2.968 ( 5.611 5.063 -2.715) 8.030 3.091 ( -1.602 -5.196 -2.346) 5.922 3.338 ( 0.675 6.967 -4.346) 8.239 3.442 ( -10.213 -11.674 -2.954) 15.790 3.800 ( -1.272 -3.631 3.319) 5.081 3.864 ( 0.954 -6.994 1.985) 7.332 4.151 ( -10.118 -2.987 -4.212) 11.359 4.287 ( -10.255 -1.561 -3.498) 10.948 4.443 ( 1.506 1.093 -0.942) 2.086 4.560 ( -10.032 1.926 1.249) 10.291 4.583 ( 2.377 1.576 7.327) 7.863 4.676 ( 0.022 -1.169 1.312) 1.757 4.837 ( -6.605 1.961 -8.027) 10.578 5.069 ( 0.497 4.756 -2.341) 5.324 5.150 ( -0.920 0.242 2.111) 2.316 5.405 ( 1.102 -3.742 2.951) 4.892 5.668 ( 11.793 -1.882 0.760) 11.967 5.769 ( 0.341 3.711 0.863) 3.825 5.988 ( 5.379 1.399 -9.760) 11.232 6.106 ( 4.599 3.266 5.189) 7.665 6.155 ( 2.857 2.433 0.873) 3.853 7.162 ( -0.493 1.762 -5.168) 5.483 7.337 ( 0.447 -3.612 2.192) 4.248 8.316 ( 2.033 2.889 0.038) 3.533 8.366 ( 1.883 -0.025 -0.192) 1.893 8.396 ( 1.150 1.400 -1.543) 2.379 8.425 ( -1.040 0.103 -3.445) 3.600 8.530 ( -0.973 0.756 1.264) 1.766 8.662 ( 1.239 -2.653 -1.128) 3.137 8.879 ( 3.999 -4.441 2.044) 6.316 9.133 ( -2.359 -4.511 -1.483) 5.302 9.662 ( 1.203 -0.134 -0.822) 1.463 11.390 ( 1.966 6.029 -0.733) 6.384 11.637 ( -1.223 1.821 0.974) 2.400 12.379 ( -1.486 -1.484 0.519) 2.163 15.360 ( -0.993 -0.457 0.784) 1.346 16.529 ( 1.248 -0.673 -0.045) 1.419 16.614 ( -0.279 0.882 -0.669) 1.142 19.238 ( 0.508 0.483 -0.274) 0.752 19.850 ( -0.612 -0.489 1.042) 1.304 19.914 ( -0.180 0.036 -0.305) 0.356 24.856 ( 1.581 -0.775 1.143) 2.100 24.921 ( -1.962 0.500 -0.860) 2.200 25.006 ( -3.540 -1.478 0.576) 3.879 25.084 ( -0.552 1.017 1.542) 1.928 25.296 ( 3.340 0.484 -0.681) 3.443 25.492 ( -0.793 -0.946 -0.641) 1.391 39.988 ( 1.758 -1.212 0.866) 2.305 40.159 ( -3.063 3.083 0.303) 4.356 40.291 ( -3.928 -3.459 0.394) 5.249 40.508 ( -0.968 2.000 1.301) 2.575 40.813 ( 9.424 2.152 -3.047) 10.135 42.432 ( 0.032 -0.305 -0.226) 0.381 43.330 ( 4.741 -0.599 0.770) 4.840 43.567 ( -0.241 3.196 -4.294) 5.358 44.002 ( 4.369 1.543 -0.623) 4.675 44.198 ( -1.074 5.439 -1.559) 5.759 45.441 ( -8.526 -5.328 1.768) 10.208 45.595 ( -8.630 -10.173 5.292) 14.352 ======================= Grid point 97 (38/65) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -6.888 -9.429 7.866) 14.080 1.753 ( -16.601 6.122 2.883) 17.928 2.121 ( 0.738 -9.071 -0.779) 9.134 2.188 ( -5.156 -4.889 10.107) 12.355 2.304 ( -5.432 -11.429 4.222) 13.340 2.617 ( -16.369 -8.059 2.517) 18.418 2.698 ( -6.276 -6.245 -11.086) 14.188 3.022 ( -3.159 0.079 0.026) 3.161 3.155 ( -3.284 0.866 6.389) 7.236 3.259 ( 4.614 4.557 -4.456) 7.869 3.443 ( 8.458 6.384 -4.568) 11.540 3.751 ( -2.755 1.178 0.574) 3.051 3.829 ( -0.430 -5.657 -0.593) 5.704 4.017 ( -0.333 -2.982 6.269) 6.951 4.082 ( -6.500 -1.865 -4.062) 7.888 4.401 ( -5.561 0.218 1.432) 5.747 4.525 ( -5.418 4.926 3.811) 8.255 4.619 ( -6.232 -1.944 1.406) 6.678 4.703 ( 4.573 -1.871 1.183) 5.080 4.771 ( 0.398 3.174 2.942) 4.346 5.091 ( -0.088 2.460 -0.881) 2.615 5.169 ( -0.590 3.886 1.095) 4.080 5.395 ( -0.695 -4.516 2.063) 5.014 5.771 ( 0.820 -0.770 -1.899) 2.207 5.812 ( 6.298 -1.940 -1.025) 6.669 5.985 ( 5.526 1.061 -12.381) 13.600 6.200 ( 0.474 4.439 2.948) 5.350 6.282 ( 6.164 0.071 2.791) 6.767 7.147 ( 0.264 2.337 -2.074) 3.135 7.354 ( 2.264 -1.734 1.775) 3.359 8.346 ( -0.591 -0.340 -0.887) 1.119 8.384 ( 0.119 1.334 -0.628) 1.480 8.394 ( -0.074 2.754 -0.224) 2.765 8.450 ( 1.620 2.626 -0.360) 3.106 8.551 ( 2.102 0.120 -0.448) 2.153 8.685 ( 3.880 4.337 -1.697) 6.061 8.909 ( 1.082 -2.947 1.610) 3.528 9.077 ( 3.150 -4.241 -2.413) 5.807 9.684 ( 1.786 0.761 -0.597) 2.031 11.450 ( -1.677 6.568 -0.519) 6.799 11.604 ( -1.757 -5.051 1.384) 5.524 12.355 ( -0.464 -1.038 0.410) 1.209 15.339 ( -1.511 -0.769 0.438) 1.751 16.545 ( 1.243 -0.034 -0.359) 1.294 16.616 ( 0.006 0.763 -0.101) 0.770 19.249 ( 0.494 0.364 -0.152) 0.632 19.842 ( -0.615 -1.010 0.677) 1.362 19.908 ( -0.294 0.252 -0.394) 0.552 24.878 ( -1.983 0.671 -0.712) 2.211 24.891 ( 1.409 -0.578 0.645) 1.654 24.949 ( -2.831 -1.867 1.357) 3.653 25.087 ( -0.355 -0.660 0.382) 0.840 25.324 ( 0.034 1.226 -0.834) 1.483 25.489 ( 1.454 -0.031 -0.170) 1.465 40.001 ( -0.132 0.487 -0.547) 0.744 40.137 ( -1.954 -1.676 1.919) 3.211 40.226 ( -1.078 -1.452 0.043) 1.809 40.511 ( -1.062 0.139 0.843) 1.363 40.943 ( 6.753 3.698 -3.746) 8.562 42.432 ( 0.297 0.113 -0.203) 0.377 43.435 ( 5.815 1.325 2.985) 6.670 43.561 ( 0.162 3.640 -3.819) 5.278 44.074 ( 2.095 3.646 -1.593) 4.497 44.218 ( 0.840 0.545 1.228) 1.584 45.228 ( -12.372 -6.054 2.993) 14.095 45.442 ( -5.197 -7.094 2.297) 9.089 ======================= Grid point 98 (39/65) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -14.078 -6.142 -0.632) 15.372 1.438 ( -17.220 -14.882 5.852) 23.499 1.970 ( -9.511 -6.674 4.195) 12.353 2.093 ( -6.401 -9.132 9.061) 14.369 2.217 ( -7.942 -1.382 0.214) 8.064 2.279 ( -18.350 -5.056 0.519) 19.041 2.470 ( -4.092 -2.369 -3.907) 6.134 2.841 ( -12.496 -0.806 0.100) 12.523 3.256 ( 3.054 1.804 7.359) 8.170 3.349 ( 0.061 5.668 1.468) 5.855 3.514 ( 1.354 -1.930 -1.793) 2.962 3.742 ( 1.281 -5.583 -5.014) 7.612 3.898 ( 9.761 10.305 -0.043) 14.194 4.002 ( -0.521 1.418 0.804) 1.711 4.132 ( 6.550 -1.996 7.578) 10.213 4.342 ( -4.054 0.002 3.021) 5.056 4.467 ( -6.820 1.288 -0.233) 6.945 4.547 ( -3.168 -0.400 5.650) 6.490 4.760 ( 2.362 -1.153 2.271) 3.473 4.837 ( 2.024 -2.140 3.338) 4.451 5.091 ( -1.044 -0.112 -0.309) 1.095 5.232 ( -0.176 8.572 1.825) 8.766 5.336 ( -3.395 -3.719 1.009) 5.136 5.716 ( -4.410 -1.913 -0.692) 4.857 5.846 ( 5.039 -4.574 -4.989) 8.438 5.990 ( 7.121 1.946 -13.500) 15.386 6.253 ( -0.446 3.473 0.336) 3.517 6.362 ( 3.285 -0.811 -0.976) 3.521 7.186 ( 2.518 2.091 1.770) 3.721 7.389 ( 2.789 -1.330 -0.488) 3.129 8.326 ( -0.236 0.187 -0.682) 0.746 8.393 ( 0.099 1.724 -0.543) 1.810 8.416 ( -0.837 1.409 0.576) 1.737 8.490 ( 1.746 2.279 0.073) 2.872 8.559 ( 1.023 -1.333 -1.980) 2.597 8.807 ( 2.792 7.509 -2.520) 8.399 8.884 ( -0.075 -3.086 0.032) 3.087 9.136 ( 9.289 0.253 -1.994) 9.504 9.717 ( 1.932 1.092 -0.842) 2.374 11.413 ( -6.877 0.234 -0.292) 6.887 11.552 ( -1.096 -3.036 1.606) 3.605 12.355 ( 1.174 -0.820 0.409) 1.490 15.312 ( -1.592 -0.676 0.744) 1.883 16.559 ( 0.923 0.551 -0.888) 1.394 16.625 ( 0.229 0.449 0.307) 0.590 19.256 ( 0.264 0.187 -0.285) 0.431 19.825 ( -0.409 -1.466 0.216) 1.538 19.905 ( -0.412 0.612 -0.047) 0.739 24.840 ( -2.366 1.126 -0.501) 2.667 24.905 ( -2.325 -1.279 1.580) 3.088 24.928 ( 2.460 -1.205 1.520) 3.133 25.068 ( -0.143 -1.984 -0.695) 2.107 25.317 ( -2.242 2.559 -0.213) 3.409 25.523 ( 2.831 -0.083 -0.425) 2.863 39.988 ( -1.545 1.941 -1.164) 2.740 40.092 ( -1.933 -4.703 2.222) 5.549 40.238 ( 2.241 -0.110 0.993) 2.453 40.491 ( -0.980 -1.620 0.054) 1.894 41.012 ( 1.749 4.921 -5.866) 7.854 42.439 ( 0.529 0.297 -0.134) 0.621 43.536 ( 1.384 5.057 -3.649) 6.388 43.607 ( 3.958 2.087 2.459) 5.106 44.089 ( -1.993 4.080 -2.638) 5.252 44.241 ( 1.058 -3.797 1.011) 4.070 45.081 ( -4.288 -5.034 11.445) 13.218 45.343 ( -1.951 -5.138 1.465) 5.688 ======================= Grid point 103 (40/65) ======================= q-point: ( 0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 0.000 -9.447 15.664) 18.292 1.637 ( 0.000 3.251 1.213) 3.470 2.109 ( 0.000 5.835 5.645) 8.119 2.474 ( 0.000 12.639 3.636) 13.152 2.498 ( 0.000 -12.313 4.911) 13.257 2.674 ( 0.000 18.226 6.484) 19.345 2.737 ( 0.000 -8.678 9.367) 12.769 2.878 ( -0.000 -0.274 -1.293) 1.321 3.123 ( -0.000 -8.036 -4.927) 9.426 3.415 ( 0.000 1.727 3.729) 4.109 3.622 ( -0.000 -17.085 -1.439) 17.145 3.785 ( -0.000 -3.076 -3.529) 4.681 3.959 ( 0.000 -3.607 2.092) 4.169 4.223 ( 0.000 4.154 4.778) 6.331 4.406 ( 0.000 2.314 2.363) 3.307 4.420 ( -0.000 -4.954 -4.287) 6.552 4.616 ( 0.000 -1.659 1.148) 2.018 4.680 ( -0.000 -2.238 -1.401) 2.641 4.832 ( -0.000 2.179 -9.872) 10.110 4.952 ( -0.000 3.576 -4.031) 5.388 5.018 ( 0.000 4.364 0.487) 4.391 5.297 ( -0.000 -1.708 -1.406) 2.212 5.297 ( 0.000 -1.428 3.785) 4.046 5.441 ( 0.000 -2.210 4.594) 5.098 5.676 ( -0.000 2.059 -0.814) 2.214 5.906 ( 0.000 3.920 0.288) 3.931 6.002 ( -0.000 4.016 -0.626) 4.065 6.132 ( 0.000 3.446 0.439) 3.474 7.169 ( -0.000 1.251 -6.663) 6.779 7.343 ( 0.000 -3.511 2.344) 4.221 8.264 ( 0.000 -2.267 0.111) 2.269 8.329 ( 0.000 1.245 0.758) 1.457 8.377 ( -0.000 1.495 -1.502) 2.120 8.438 ( -0.000 -1.822 -4.568) 4.918 8.576 ( 0.000 -0.757 1.044) 1.289 8.625 ( 0.000 -4.440 2.237) 4.972 8.799 ( 0.000 -3.767 1.400) 4.019 9.223 ( -0.000 -2.664 -0.529) 2.716 9.643 ( -0.000 -0.594 -0.609) 0.851 11.318 ( -0.000 3.473 -1.102) 3.644 11.671 ( -0.000 7.436 -0.187) 7.438 12.411 ( 0.000 -1.615 0.291) 1.641 15.375 ( 0.000 -0.375 0.823) 0.904 16.507 ( 0.000 -0.747 0.239) 0.785 16.620 ( -0.000 0.800 -0.790) 1.124 19.229 ( -0.000 0.560 -0.314) 0.642 19.862 ( 0.000 -0.468 0.865) 0.983 19.917 ( -0.000 0.061 -0.130) 0.144 24.829 ( 0.000 -1.032 1.164) 1.556 24.951 ( -0.000 0.198 -0.204) 0.284 25.083 ( -0.000 0.944 -0.433) 1.039 25.129 ( -0.000 0.721 -0.700) 1.005 25.183 ( 0.000 -0.886 2.158) 2.332 25.513 ( -0.000 -1.221 -0.877) 1.503 39.950 ( 0.000 -1.606 1.256) 2.038 40.216 ( -0.000 2.993 -0.159) 2.997 40.481 ( -0.000 -2.249 -4.391) 4.934 40.523 ( -0.000 1.007 -0.976) 1.402 40.532 ( 0.000 3.027 4.653) 5.551 42.433 ( -0.000 -0.565 -0.115) 0.576 43.250 ( 0.000 -0.963 1.012) 1.396 43.576 ( -0.000 3.489 -3.946) 5.267 43.915 ( -0.000 0.676 -0.348) 0.760 44.224 ( -0.000 7.466 -2.759) 7.959 45.556 ( 0.000 -5.557 2.171) 5.966 45.774 ( 0.000 -11.893 3.344) 12.354 ======================= Grid point 104 (41/65) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( -1.508 -12.627 9.495) 15.870 1.743 ( 10.867 0.727 -1.588) 11.006 2.168 ( -7.328 7.409 4.525) 11.361 2.349 ( -5.462 -14.348 7.586) 17.125 2.574 ( -2.618 -2.345 0.731) 3.590 2.701 ( 1.176 -6.987 1.852) 7.324 2.853 ( 3.439 -5.393 -5.450) 8.403 2.924 ( 1.428 8.602 6.314) 10.765 3.061 ( 2.953 4.056 -0.050) 5.017 3.373 ( -5.814 -6.303 -1.852) 8.772 3.431 ( -4.143 -5.947 -3.132) 7.896 3.764 ( 3.852 -2.625 -2.382) 5.235 3.875 ( -7.414 -3.460 2.214) 8.476 4.240 ( -6.359 -1.896 -8.467) 10.757 4.337 ( 2.954 -1.279 -1.731) 3.654 4.421 ( -3.147 0.013 -0.236) 3.156 4.515 ( -0.787 -4.338 -3.538) 5.653 4.659 ( 1.723 -1.607 -1.790) 2.959 4.769 ( -2.671 3.030 -1.218) 4.219 4.914 ( -6.012 4.770 -2.080) 7.951 5.072 ( 1.810 4.004 -3.030) 5.337 5.211 ( -3.156 -0.134 0.757) 3.248 5.391 ( 0.469 -3.528 4.060) 5.399 5.507 ( 7.227 0.465 6.140) 9.494 5.739 ( 3.811 1.386 -0.908) 4.156 5.915 ( -1.079 1.925 -3.365) 4.024 6.084 ( 5.264 2.242 3.127) 6.520 6.195 ( -0.032 4.196 4.906) 6.455 7.139 ( 0.267 2.571 -4.554) 5.236 7.341 ( -0.745 -1.194 3.279) 3.568 8.284 ( 3.759 0.519 0.416) 3.817 8.347 ( 0.487 -0.520 0.086) 0.717 8.383 ( 0.515 1.511 -1.359) 2.097 8.411 ( 0.666 2.539 -1.931) 3.259 8.550 ( -0.931 -1.886 -0.231) 2.116 8.619 ( 0.921 -2.457 1.169) 2.873 8.816 ( 1.876 -2.120 4.256) 5.112 9.169 ( -4.404 -0.590 -0.703) 4.498 9.646 ( 0.600 0.444 0.184) 0.769 11.365 ( 3.707 2.447 -1.115) 4.580 11.697 ( -2.309 2.603 -0.655) 3.541 12.390 ( -1.087 -1.169 0.048) 1.597 15.370 ( -0.438 -0.903 0.061) 1.005 16.512 ( 0.619 -0.197 0.706) 0.959 16.619 ( -0.124 0.768 -0.712) 1.055 19.235 ( 0.273 0.545 -0.030) 0.611 19.861 ( -0.442 -0.637 0.858) 1.157 19.912 ( -0.016 -0.144 -0.702) 0.717 24.835 ( 0.986 -1.143 0.889) 1.752 24.942 ( -0.910 0.383 -0.682) 1.200 25.046 ( -2.953 -0.907 -1.654) 3.504 25.110 ( -1.173 -0.181 0.672) 1.364 25.241 ( 3.820 0.215 1.110) 3.984 25.495 ( -0.712 -0.062 -0.397) 0.818 39.957 ( 1.390 -1.385 1.084) 2.242 40.224 ( -1.477 2.686 -0.818) 3.172 40.336 ( -6.358 -3.129 -2.256) 7.437 40.537 ( 0.077 0.164 -0.185) 0.259 40.687 ( 7.965 3.460 2.770) 9.115 42.429 ( -0.004 -0.158 -0.049) 0.165 43.288 ( 2.742 0.425 3.566) 4.518 43.573 ( -0.537 3.863 -3.693) 5.371 43.950 ( 3.198 1.059 0.673) 3.436 44.254 ( -1.224 5.621 -2.078) 6.116 45.481 ( -3.185 -5.780 -1.836) 6.850 45.646 ( -5.565 -10.006 1.389) 11.534 ======================= Grid point 105 (42/65) ======================= q-point: (-0.25 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -2.449 -13.107 5.236) 14.325 1.873 ( 5.580 -12.242 -6.256) 14.837 2.079 ( -5.583 7.371 1.586) 9.382 2.253 ( -4.668 -11.243 11.999) 17.093 2.385 ( -11.547 -11.013 0.153) 15.957 2.581 ( -0.464 -10.377 -9.795) 14.278 2.696 ( -5.113 -12.199 -6.017) 14.531 3.088 ( 4.741 3.551 2.640) 6.485 3.101 ( -1.680 -7.580 -1.135) 7.847 3.300 ( 0.006 11.146 0.169) 11.147 3.384 ( 0.633 7.387 -2.492) 7.822 3.754 ( -3.037 -1.888 1.023) 3.719 3.797 ( 3.801 -5.029 1.093) 6.398 4.079 ( -4.177 0.031 -4.013) 5.792 4.168 ( -10.844 0.528 -5.488) 12.165 4.425 ( 1.676 -0.970 -0.982) 2.172 4.565 ( 7.896 -4.732 0.468) 9.217 4.645 ( -0.689 -1.915 -0.558) 2.111 4.753 ( -5.263 2.091 3.944) 6.901 4.838 ( -4.814 4.198 -2.627) 6.907 5.095 ( 0.851 1.404 -1.425) 2.174 5.203 ( 1.512 3.062 -1.833) 3.876 5.390 ( -0.102 -3.686 2.776) 4.616 5.675 ( 3.937 1.209 8.530) 9.472 5.771 ( 2.076 -1.093 -2.468) 3.405 5.869 ( -1.076 0.955 -5.856) 6.030 6.216 ( 5.502 0.734 2.459) 6.071 6.267 ( -0.456 3.765 3.863) 5.414 7.147 ( 0.659 3.489 -2.255) 4.207 7.349 ( -0.627 -0.160 2.471) 2.555 8.333 ( 0.253 -1.114 -0.496) 1.246 8.371 ( 3.024 0.676 0.434) 3.129 8.407 ( 1.391 2.119 -0.602) 2.605 8.454 ( 1.274 4.025 -0.602) 4.265 8.532 ( -0.052 -0.969 0.788) 1.250 8.657 ( 3.768 4.087 0.568) 5.588 8.869 ( 2.172 -2.297 4.489) 5.491 9.072 ( -5.597 0.633 -2.162) 6.033 9.670 ( 0.974 1.352 0.420) 1.718 11.449 ( 5.124 1.394 -0.379) 5.323 11.632 ( -5.026 -2.502 -0.833) 5.675 12.362 ( -1.225 -0.707 -0.101) 1.418 15.349 ( -0.715 -1.214 -0.286) 1.438 16.531 ( 0.769 0.416 0.584) 1.051 16.620 ( 0.046 0.666 -0.339) 0.749 19.245 ( 0.339 0.425 0.100) 0.553 19.847 ( -0.905 -1.116 0.279) 1.464 19.908 ( 0.201 0.072 -0.437) 0.486 24.854 ( 1.901 -1.214 0.783) 2.388 24.919 ( -1.953 1.080 -1.070) 2.475 24.977 ( -2.486 -1.866 -0.775) 3.203 25.089 ( -1.072 -1.504 0.133) 1.852 25.308 ( 3.025 0.835 0.390) 3.163 25.486 ( -0.689 0.913 0.030) 1.144 39.983 ( 1.915 -0.759 0.742) 2.190 40.188 ( -5.127 -0.503 -1.812) 5.461 40.228 ( -0.948 -1.450 -0.154) 1.739 40.525 ( -0.773 -1.290 -0.044) 1.505 40.863 ( 6.768 4.636 1.794) 8.398 42.430 ( 0.108 0.259 -0.013) 0.281 43.399 ( 4.956 2.044 5.090) 7.393 43.571 ( -0.505 4.480 -3.450) 5.677 44.036 ( 4.703 1.487 1.272) 5.093 44.250 ( -2.247 2.300 -1.007) 3.369 45.323 ( -6.505 -5.713 -4.206) 9.625 45.470 ( -6.172 -8.079 0.236) 10.169 ======================= Grid point 106 (43/65) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -4.995 -8.651 0.000) 9.989 1.524 ( -14.199 -24.594 -0.000) 28.398 2.061 ( -7.863 -13.619 0.000) 15.725 2.132 ( -6.121 -10.602 -0.000) 12.242 2.247 ( 4.819 8.346 0.000) 9.637 2.445 ( -1.902 -3.295 0.000) 3.805 2.465 ( -5.363 -9.289 0.000) 10.726 2.982 ( -3.273 -5.668 0.000) 6.545 3.190 ( 1.915 3.318 -0.000) 3.831 3.389 ( -1.658 -2.872 0.000) 3.316 3.430 ( 4.306 7.458 0.000) 8.612 3.772 ( -3.050 -5.283 -0.000) 6.100 3.850 ( 6.654 11.525 0.000) 13.308 4.030 ( 0.088 0.152 -0.000) 0.175 4.060 ( 0.564 0.977 0.000) 1.128 4.429 ( 0.150 0.260 0.000) 0.301 4.552 ( -3.080 -5.336 0.000) 6.161 4.610 ( -1.529 -2.649 0.000) 3.059 4.737 ( -0.103 -0.179 -0.000) 0.206 4.806 ( 0.076 0.131 0.000) 0.151 5.100 ( -0.289 -0.500 0.000) 0.577 5.285 ( 3.782 6.550 0.000) 7.563 5.363 ( -1.341 -2.323 0.000) 2.683 5.750 ( -1.522 -2.636 0.000) 3.044 5.753 ( -0.765 -1.325 -0.000) 1.529 5.841 ( 1.464 2.536 -0.000) 2.929 6.284 ( 0.616 1.068 0.000) 1.233 6.320 ( 1.433 2.481 -0.000) 2.865 7.184 ( 1.632 2.827 0.000) 3.264 7.355 ( 0.014 0.024 0.000) 0.028 8.326 ( -0.017 -0.030 -0.000) 0.034 8.391 ( 0.048 0.082 0.000) 0.095 8.450 ( 1.142 1.977 -0.000) 2.283 8.483 ( 0.212 0.368 0.000) 0.425 8.534 ( 0.291 0.504 0.000) 0.582 8.802 ( 3.805 6.590 0.000) 7.609 8.872 ( -1.906 -3.301 0.000) 3.812 9.050 ( 3.579 6.199 0.000) 7.158 9.702 ( 0.956 1.656 0.000) 1.912 11.486 ( -4.873 -8.440 0.000) 9.746 11.536 ( 1.814 3.142 -0.000) 3.628 12.343 ( -0.240 -0.415 0.000) 0.479 15.325 ( -0.649 -1.124 0.000) 1.298 16.550 ( 0.508 0.880 0.000) 1.016 16.627 ( 0.243 0.420 -0.000) 0.485 19.253 ( 0.148 0.257 0.000) 0.297 19.822 ( -0.764 -1.323 0.000) 1.528 19.911 ( 0.161 0.280 0.000) 0.323 24.883 ( 0.109 0.189 0.000) 0.219 24.887 ( -0.007 -0.012 -0.000) 0.014 24.928 ( -1.156 -2.002 -0.000) 2.311 25.055 ( -1.106 -1.915 0.000) 2.211 25.352 ( 0.902 1.561 0.000) 1.803 25.492 ( 0.438 0.759 0.000) 0.876 40.008 ( 0.527 0.913 0.000) 1.055 40.091 ( -2.412 -4.178 0.000) 4.824 40.223 ( 0.313 0.542 0.000) 0.625 40.492 ( -1.253 -2.170 0.000) 2.505 40.997 ( 3.009 5.212 0.000) 6.019 42.436 ( 0.253 0.438 0.000) 0.506 43.535 ( 2.980 5.162 0.000) 5.961 43.593 ( 1.891 3.275 0.000) 3.781 44.122 ( 1.752 3.035 0.000) 3.505 44.210 ( -1.684 -2.916 -0.000) 3.367 45.148 ( -3.883 -6.726 0.000) 7.767 45.334 ( -2.991 -5.181 0.000) 5.983 ======================= Grid point 113 (44/65) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 0.000 -16.403 6.206) 17.538 1.602 ( -0.000 -3.911 -4.973) 6.327 2.335 ( -0.000 -3.390 -0.567) 3.438 2.338 ( 0.000 -8.133 14.137) 16.310 2.452 ( -0.000 -6.818 -10.006) 12.108 2.652 ( -0.000 -14.481 -9.590) 17.369 2.711 ( 0.000 -9.402 6.188) 11.256 2.967 ( -0.000 -4.293 -0.592) 4.333 3.128 ( 0.000 8.924 5.340) 10.399 3.356 ( -0.000 4.224 -3.661) 5.590 3.449 ( 0.000 -2.699 2.972) 4.015 3.630 ( -0.000 -1.365 -14.706) 14.769 3.964 ( 0.000 -1.204 3.677) 3.869 4.145 ( -0.000 -5.808 -7.501) 9.487 4.300 ( 0.000 0.293 1.137) 1.174 4.379 ( -0.000 -7.544 -5.418) 9.288 4.544 ( -0.000 2.534 -9.611) 9.939 4.560 ( -0.000 -0.516 -1.559) 1.642 4.730 ( -0.000 1.699 -5.089) 5.365 5.014 ( -0.000 2.646 -8.455) 8.859 5.047 ( 0.000 3.957 2.327) 4.590 5.179 ( -0.000 -3.074 -5.274) 6.105 5.432 ( 0.000 -4.672 3.922) 6.100 5.547 ( 0.000 4.406 14.559) 15.212 5.762 ( 0.000 3.453 5.023) 6.095 5.929 ( 0.000 -0.542 0.246) 0.595 6.075 ( 0.000 2.865 1.792) 3.379 6.281 ( 0.000 3.747 5.642) 6.773 7.135 ( -0.000 4.243 -3.082) 5.244 7.379 ( 0.000 0.668 3.655) 3.715 8.255 ( 0.000 0.428 0.966) 1.057 8.330 ( -0.000 -1.539 -0.283) 1.565 8.384 ( -0.000 1.627 -0.999) 1.909 8.439 ( -0.000 5.760 -0.116) 5.761 8.532 ( -0.000 -0.916 -0.592) 1.091 8.611 ( 0.000 -1.920 2.860) 3.444 8.838 ( 0.000 0.537 4.383) 4.416 9.212 ( 0.000 0.739 0.884) 1.152 9.655 ( 0.000 1.362 1.106) 1.755 11.334 ( -0.000 0.701 -1.503) 1.659 11.718 ( -0.000 -0.636 -1.628) 1.748 12.390 ( -0.000 -0.457 -0.341) 0.571 15.359 ( -0.000 -1.450 -0.681) 1.602 16.517 ( 0.000 0.308 1.403) 1.437 16.620 ( -0.000 0.707 -0.780) 1.053 19.239 ( 0.000 0.542 0.233) 0.590 19.868 ( 0.000 -0.606 1.059) 1.220 19.899 ( -0.000 -0.469 -1.392) 1.469 24.822 ( 0.000 -1.326 0.593) 1.452 24.945 ( -0.000 0.042 -0.697) 0.699 25.038 ( -0.000 -1.527 -3.181) 3.529 25.123 ( -0.000 0.420 -1.174) 1.247 25.220 ( 0.000 -1.067 3.182) 3.356 25.505 ( 0.000 1.295 0.031) 1.295 39.943 ( 0.000 -1.201 0.972) 1.545 40.242 ( -0.000 0.302 -0.477) 0.564 40.339 ( -0.000 -2.218 -6.021) 6.416 40.516 ( -0.000 0.576 -1.425) 1.537 40.711 ( 0.000 3.138 8.695) 9.244 42.429 ( 0.000 0.184 0.083) 0.202 43.314 ( 0.000 1.420 5.616) 5.792 43.586 ( -0.000 4.298 -3.232) 5.378 43.942 ( 0.000 1.090 1.522) 1.872 44.294 ( -0.000 3.972 -1.619) 4.289 45.415 ( -0.000 -6.009 -6.346) 8.740 45.605 ( -0.000 -8.010 -1.920) 8.237 ======================= Grid point 114 (45/65) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -0.098 -18.145 3.399) 18.460 1.578 ( 9.056 -9.272 -8.025) 15.244 2.165 ( -7.010 -10.993 -0.545) 13.049 2.320 ( -1.726 -8.034 -8.158) 11.580 2.365 ( 1.384 -12.521 7.072) 14.447 2.399 ( -3.685 -15.770 -6.976) 17.633 2.594 ( -5.597 -11.573 -2.637) 13.123 2.885 ( 4.322 -13.308 -3.353) 14.388 3.227 ( -0.461 8.162 3.945) 9.077 3.340 ( -2.061 -0.232 -10.888) 11.084 3.459 ( 2.483 8.598 1.220) 9.033 3.645 ( 7.417 4.987 -1.330) 9.036 3.894 ( -9.830 -0.355 4.429) 10.787 4.059 ( -1.520 -1.873 -4.436) 5.049 4.238 ( 0.116 -2.807 -10.832) 11.190 4.390 ( 6.581 -3.297 0.681) 7.392 4.409 ( -5.153 0.527 -1.242) 5.326 4.580 ( 1.950 -0.401 -4.556) 4.972 4.767 ( 3.460 2.244 -3.088) 5.152 4.920 ( -3.731 1.547 -6.826) 7.931 5.083 ( 0.152 0.749 -0.610) 0.978 5.145 ( 3.401 0.096 -3.335) 4.764 5.398 ( -2.284 -4.691 3.834) 6.475 5.699 ( 3.333 -0.729 4.806) 5.894 5.843 ( -1.746 4.642 11.039) 12.102 5.898 ( -4.614 1.131 2.157) 5.217 6.164 ( 4.803 2.043 1.720) 5.496 6.345 ( -1.134 3.005 3.897) 5.050 7.159 ( 0.201 4.843 -2.154) 5.304 7.400 ( -1.888 1.392 2.407) 3.361 8.314 ( 4.265 1.321 1.409) 4.682 8.322 ( 0.355 -0.807 0.243) 0.915 8.399 ( 0.798 1.557 -0.655) 1.868 8.466 ( -0.153 1.622 -1.034) 1.930 8.558 ( -0.774 2.563 2.511) 3.670 8.650 ( 3.320 3.661 2.370) 5.481 8.881 ( 0.237 0.457 3.548) 3.585 9.184 ( -6.150 2.363 1.213) 6.699 9.684 ( 0.224 2.087 1.377) 2.510 11.360 ( 4.604 -0.937 -0.995) 4.803 11.657 ( -2.802 -4.128 -1.962) 5.361 12.376 ( -1.125 0.232 -0.542) 1.270 15.335 ( -0.092 -1.786 -1.019) 2.058 16.538 ( 0.233 0.755 1.503) 1.698 16.621 ( 0.100 0.627 -0.611) 0.881 19.247 ( 0.137 0.457 0.362) 0.599 19.856 ( -1.240 -0.961 0.026) 1.569 19.894 ( 0.895 -0.274 -0.518) 1.070 24.823 ( 1.150 -1.405 0.452) 1.871 24.933 ( -0.324 -0.735 -0.875) 1.188 24.981 ( -1.927 -0.775 -3.117) 3.746 25.101 ( -1.530 -0.638 -0.215) 1.672 25.263 ( 3.164 -0.951 1.689) 3.711 25.517 ( -0.844 2.226 0.339) 2.405 39.953 ( 1.516 -0.871 0.906) 1.969 40.205 ( -2.354 -5.210 -1.981) 6.051 40.256 ( -2.669 3.075 -3.009) 5.063 40.513 ( 0.225 -0.632 -1.046) 1.243 40.853 ( 4.302 3.282 8.139) 9.773 42.433 ( -0.010 0.509 0.144) 0.529 43.406 ( 2.836 2.364 6.466) 7.446 43.596 ( -0.568 4.714 -3.060) 5.649 43.996 ( 3.334 1.013 2.223) 4.133 44.293 ( -1.821 1.224 -0.929) 2.382 45.272 ( -2.338 -5.106 -10.892) 12.254 45.480 ( -4.175 -6.358 -3.141) 8.229 ======================= Grid point 122 (46/65) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 0.000 -21.604 1.647) 21.667 1.328 ( -0.000 -11.358 -10.999) 15.810 2.075 ( -0.000 -14.120 -9.630) 17.091 2.097 ( -0.000 -20.666 -2.914) 20.871 2.152 ( -0.000 -17.593 -11.619) 21.084 2.374 ( 0.000 -11.574 8.360) 14.277 2.594 ( 0.000 -11.269 3.274) 11.735 2.632 ( -0.000 -15.423 -10.212) 18.497 3.083 ( -0.000 -10.080 -21.157) 23.435 3.347 ( 0.000 7.317 2.290) 7.668 3.515 ( 0.000 2.443 5.828) 6.319 3.743 ( 0.000 20.176 1.872) 20.263 4.036 ( -0.000 -4.751 -9.069) 10.238 4.049 ( 0.000 -1.352 2.745) 3.060 4.059 ( -0.000 1.316 -1.094) 1.711 4.295 ( 0.000 -1.760 0.351) 1.794 4.459 ( -0.000 0.783 -7.171) 7.213 4.609 ( 0.000 5.326 1.705) 5.592 4.696 ( -0.000 1.623 -2.837) 3.269 4.878 ( -0.000 0.767 -9.358) 9.390 5.072 ( -0.000 -1.309 -1.850) 2.267 5.092 ( -0.000 -0.562 -0.498) 0.751 5.420 ( 0.000 -5.820 5.779) 8.202 5.648 ( -0.000 -4.064 -2.736) 4.899 5.990 ( 0.000 2.566 11.717) 11.994 6.033 ( 0.000 4.428 9.326) 10.324 6.146 ( -0.000 3.014 -0.136) 3.017 6.414 ( 0.000 2.752 3.657) 4.576 7.186 ( -0.000 5.641 -3.029) 6.403 7.451 ( 0.000 1.976 1.228) 2.326 8.304 ( 0.000 2.210 1.363) 2.597 8.325 ( 0.000 -0.036 1.433) 1.434 8.403 ( -0.000 1.462 -0.171) 1.472 8.472 ( 0.000 0.904 0.083) 0.907 8.644 ( 0.000 5.905 2.322) 6.345 8.649 ( 0.000 1.103 2.511) 2.742 8.918 ( 0.000 1.638 2.675) 3.137 9.289 ( 0.000 4.523 3.420) 5.670 9.718 ( 0.000 2.563 1.697) 3.074 11.297 ( -0.000 -1.902 -1.356) 2.336 11.610 ( -0.000 -6.905 -2.069) 7.208 12.387 ( -0.000 1.199 -0.819) 1.452 15.307 ( -0.000 -2.153 -1.343) 2.538 16.559 ( 0.000 0.913 1.929) 2.134 16.619 ( -0.000 0.602 -0.726) 0.943 19.254 ( 0.000 0.424 0.473) 0.635 19.860 ( -0.000 -0.594 -1.883) 1.974 19.876 ( 0.000 -0.675 1.388) 1.543 24.803 ( 0.000 -1.450 0.304) 1.481 24.904 ( -0.000 -2.912 -1.880) 3.466 24.975 ( -0.000 1.178 -2.564) 2.822 25.107 ( -0.000 0.245 -1.335) 1.358 25.239 ( 0.000 -2.254 2.788) 3.585 25.550 ( 0.000 2.730 0.449) 2.766 39.941 ( 0.000 -0.641 0.792) 1.019 40.157 ( -0.000 -5.351 -2.572) 5.937 40.279 ( -0.000 3.092 -3.108) 4.384 40.500 ( -0.000 0.266 -1.353) 1.379 40.925 ( 0.000 1.284 12.046) 12.114 42.441 ( 0.000 0.708 0.220) 0.741 43.462 ( 0.000 2.444 6.879) 7.300 43.618 ( -0.000 4.479 -2.853) 5.311 43.996 ( 0.000 0.940 2.349) 2.530 44.304 ( 0.000 -1.434 0.071) 1.436 45.138 ( -0.000 -2.216 -17.302) 17.443 45.424 ( -0.000 -4.724 -5.539) 7.280 ======================= Grid point 151 (47/65) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 0.000 -0.000 19.693) 19.693 1.154 ( 0.000 -0.000 19.693) 19.693 1.492 ( 0.000 -0.000 13.771) 13.771 1.811 ( 0.000 -0.000 27.540) 27.540 1.902 ( 0.000 -0.000 1.488) 1.488 2.512 ( 0.000 -0.000 17.163) 17.163 2.512 ( 0.000 -0.000 17.163) 17.163 2.902 ( 0.000 -0.000 23.407) 23.407 2.902 ( 0.000 -0.000 23.407) 23.407 3.357 ( -0.000 0.000 -5.787) 5.787 3.357 ( -0.000 0.000 -5.787) 5.787 4.110 ( 0.000 -0.000 12.050) 12.050 4.184 ( 0.000 -0.000 4.784) 4.784 4.184 ( 0.000 -0.000 4.784) 4.784 4.280 ( 0.000 -0.000 1.285) 1.285 4.540 ( -0.000 0.000 -2.920) 2.920 4.540 ( -0.000 0.000 -2.920) 2.920 4.829 ( 0.000 -0.000 2.761) 2.761 4.853 ( 0.000 -0.000 0.274) 0.274 4.853 ( -0.000 0.000 0.274) 0.274 4.866 ( -0.000 0.000 -7.883) 7.883 5.076 ( 0.000 -0.000 15.759) 15.759 5.335 ( 0.000 -0.000 3.714) 3.714 5.335 ( 0.000 -0.000 3.714) 3.714 5.913 ( -0.000 0.000 -11.010) 11.010 5.913 ( -0.000 0.000 -11.010) 11.010 6.065 ( -0.000 0.000 -9.847) 9.847 6.065 ( -0.000 0.000 -9.847) 9.847 7.315 ( -0.000 0.000 -7.393) 7.393 7.789 ( -0.000 0.000 -6.600) 6.600 8.342 ( -0.000 0.000 -1.150) 1.150 8.342 ( -0.000 0.000 -1.150) 1.150 8.427 ( -0.000 0.000 -0.651) 0.651 8.427 ( -0.000 0.000 -0.651) 0.651 8.585 ( -0.000 0.000 -0.343) 0.343 8.860 ( 0.000 -0.000 0.440) 0.440 8.860 ( 0.000 -0.000 0.440) 0.440 9.747 ( -0.000 0.000 -1.599) 1.599 9.797 ( -0.000 0.000 -2.477) 2.477 11.124 ( -0.000 0.000 -0.971) 0.971 11.124 ( -0.000 0.000 -0.971) 0.971 12.481 ( 0.000 -0.000 0.363) 0.363 15.309 ( 0.000 -0.000 3.329) 3.329 16.589 ( -0.000 0.000 -1.076) 1.076 16.589 ( -0.000 0.000 -1.076) 1.076 19.232 ( -0.000 0.000 -1.297) 1.297 19.863 ( 0.000 -0.000 1.498) 1.498 19.863 ( 0.000 -0.000 1.498) 1.498 24.840 ( 0.000 -0.000 2.725) 2.725 24.840 ( 0.000 -0.000 2.725) 2.725 25.079 ( -0.000 0.000 -0.622) 0.622 25.079 ( -0.000 0.000 -0.622) 0.622 25.181 ( 0.000 -0.000 1.842) 1.842 25.617 ( -0.000 0.000 -1.281) 1.281 40.006 ( 0.000 -0.000 2.122) 2.122 40.006 ( 0.000 -0.000 2.122) 2.122 40.463 ( -0.000 0.000 -0.813) 0.813 40.463 ( -0.000 0.000 -0.813) 0.813 40.526 ( 0.000 -0.000 0.046) 0.046 42.470 ( -0.000 0.000 -0.103) 0.103 43.475 ( -0.000 0.000 -4.975) 4.975 43.475 ( -0.000 0.000 -4.975) 4.975 43.975 ( -0.000 0.000 -3.036) 3.036 43.975 ( -0.000 0.000 -3.036) 3.036 45.551 ( 0.000 -0.000 10.488) 10.488 46.351 ( -0.000 0.000 -0.477) 0.477 ======================= Grid point 152 (48/65) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -2.549 -1.472 17.581) 17.825 1.429 ( 6.560 3.787 16.330) 18.001 1.728 ( 10.570 6.103 12.591) 17.536 1.970 ( 3.733 2.155 4.007) 5.885 2.018 ( 0.771 0.445 18.856) 18.877 2.603 ( -0.746 -0.430 14.920) 14.945 2.711 ( 2.246 1.296 14.685) 14.912 2.834 ( -11.989 -6.922 23.957) 27.669 3.266 ( -1.546 -0.893 -6.862) 7.090 3.318 ( 5.312 3.067 0.904) 6.200 3.430 ( 9.937 5.737 15.028) 18.908 4.087 ( -11.339 -6.547 4.308) 13.783 4.185 ( -3.946 -2.278 -2.254) 5.083 4.219 ( 1.895 1.094 11.802) 12.004 4.287 ( 0.277 0.160 2.557) 2.577 4.506 ( -0.089 -0.052 3.067) 3.068 4.566 ( -0.432 -0.250 -3.858) 3.890 4.671 ( -7.559 -4.364 -4.501) 9.821 4.868 ( -0.979 -0.565 4.595) 4.732 4.892 ( 3.464 2.000 -2.540) 4.738 4.923 ( 4.723 2.727 -4.217) 6.894 5.186 ( -2.314 -1.336 13.717) 13.974 5.394 ( 1.945 1.123 0.712) 2.356 5.403 ( 4.018 2.320 3.789) 5.990 5.722 ( -3.316 -1.914 -9.142) 9.911 5.897 ( -2.456 -1.418 -7.294) 7.826 5.936 ( 5.817 3.359 -10.988) 12.879 6.081 ( 4.474 2.583 -9.604) 10.905 7.249 ( -0.135 -0.078 -7.700) 7.702 7.647 ( -6.539 -3.775 -5.605) 9.403 8.319 ( -0.594 -0.343 -0.940) 1.164 8.351 ( 0.941 0.543 -1.358) 1.739 8.423 ( 1.345 0.777 -1.147) 1.931 8.438 ( 0.085 0.049 -1.258) 1.262 8.567 ( -1.959 -1.131 0.346) 2.289 8.850 ( -0.059 -0.034 0.524) 0.529 8.857 ( -1.682 -0.971 0.355) 1.974 9.650 ( -9.868 -5.698 -1.493) 11.493 9.721 ( -0.623 -0.360 -2.794) 2.885 11.125 ( 1.795 1.036 -0.806) 2.224 11.255 ( 10.149 5.859 -0.632) 11.736 12.469 ( -1.473 -0.851 0.602) 1.805 15.338 ( 0.102 0.059 3.001) 3.003 16.566 ( -0.421 -0.243 -0.746) 0.891 16.594 ( 0.495 0.286 -1.243) 1.368 19.224 ( 0.275 0.159 -1.167) 1.209 19.858 ( -0.854 -0.493 1.554) 1.840 19.892 ( 0.832 0.480 1.074) 1.441 24.845 ( -0.417 -0.241 2.426) 2.473 24.890 ( 1.155 0.667 2.867) 3.162 25.044 ( -1.310 -0.756 -0.931) 1.776 25.085 ( -0.693 -0.400 0.266) 0.843 25.211 ( 1.795 1.036 1.071) 2.333 25.594 ( -1.101 -0.636 -1.386) 1.881 40.011 ( -0.048 -0.028 2.297) 2.298 40.041 ( 0.288 0.167 1.953) 1.982 40.433 ( -2.602 -1.502 0.787) 3.106 40.435 ( -0.657 -0.380 -0.805) 1.107 40.609 ( 6.887 3.976 -2.618) 8.372 42.464 ( -0.451 -0.260 -0.161) 0.545 43.398 ( -0.576 -0.333 -4.614) 4.661 43.493 ( 2.535 1.464 -4.668) 5.510 43.964 ( 2.163 1.249 -2.778) 3.735 43.973 ( 1.407 0.812 -3.269) 3.650 45.611 ( -2.815 -1.625 10.104) 10.614 46.209 ( -12.335 -7.122 2.638) 14.486 ======================= Grid point 153 (49/65) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -0.931 -0.537 13.555) 13.597 1.655 ( 1.105 0.638 14.849) 14.904 2.043 ( 3.998 2.308 10.742) 11.692 2.134 ( 10.501 6.063 9.486) 15.395 2.177 ( 4.934 2.849 6.207) 8.426 2.738 ( 3.880 2.240 8.858) 9.927 2.808 ( -10.347 -5.974 26.314) 28.900 2.829 ( -1.069 -0.617 9.392) 9.473 3.195 ( 0.903 0.521 -7.197) 7.272 3.326 ( -0.963 -0.556 -2.002) 2.290 3.744 ( 4.945 2.855 10.564) 12.008 3.805 ( -17.323 -10.001 2.627) 20.175 4.077 ( -3.454 -1.994 -0.001) 3.988 4.329 ( 0.942 0.544 2.606) 2.824 4.389 ( -9.248 -5.339 -3.954) 11.387 4.390 ( 2.744 1.584 12.957) 13.338 4.508 ( -0.176 -0.102 -1.188) 1.206 4.579 ( -1.300 -0.751 -2.494) 2.911 4.712 ( -13.118 -7.574 -6.766) 16.590 4.928 ( 1.028 0.594 -12.714) 12.769 4.957 ( 4.145 2.393 -1.749) 5.096 5.181 ( -4.847 -2.798 6.652) 8.693 5.496 ( 4.741 2.737 2.001) 5.828 5.525 ( 4.014 2.317 3.757) 5.966 5.647 ( 1.404 0.811 1.652) 2.314 5.939 ( 6.739 3.891 4.875) 9.183 5.968 ( 6.004 3.466 -11.146) 13.126 6.088 ( 3.772 2.178 -9.453) 10.408 7.183 ( -0.212 -0.122 -7.088) 7.092 7.486 ( -4.887 -2.821 -2.203) 6.058 8.300 ( -0.513 -0.296 -0.922) 1.095 8.356 ( 1.109 0.640 -2.300) 2.632 8.412 ( -1.109 -0.640 -1.544) 2.006 8.445 ( 1.737 1.003 -2.254) 3.017 8.513 ( -3.269 -1.888 1.058) 3.921 8.809 ( -2.638 -1.523 -0.370) 3.068 8.865 ( 0.696 0.402 0.971) 1.260 9.439 ( -7.512 -4.337 -2.336) 8.983 9.690 ( -0.307 -0.177 -2.099) 2.129 11.177 ( 3.231 1.866 -0.056) 3.732 11.467 ( 9.128 5.270 0.382) 10.548 12.433 ( -2.317 -1.338 0.835) 2.803 15.358 ( -0.358 -0.207 2.205) 2.244 16.561 ( 0.230 0.133 -0.070) 0.274 16.589 ( 0.180 0.104 -1.618) 1.631 19.225 ( 0.587 0.339 -0.821) 1.065 19.854 ( -0.813 -0.470 1.697) 1.939 19.911 ( 0.343 0.198 0.290) 0.491 24.862 ( 0.255 0.147 1.998) 2.019 24.920 ( -0.392 -0.226 1.149) 1.235 25.022 ( -0.080 -0.046 0.361) 0.373 25.057 ( -2.428 -1.402 1.181) 3.042 25.267 ( 2.974 1.717 -0.200) 3.440 25.550 ( -1.865 -1.077 -1.350) 2.542 40.044 ( 1.166 0.673 2.761) 3.072 40.044 ( -1.071 -0.618 0.744) 1.443 40.380 ( -3.341 -1.929 1.237) 4.051 40.428 ( 0.343 0.198 0.080) 0.404 40.739 ( 8.011 4.625 -4.286) 10.195 42.451 ( -0.568 -0.328 -0.287) 0.715 43.376 ( 1.668 0.963 -3.361) 3.873 43.500 ( 2.059 1.189 -5.048) 5.580 43.979 ( 1.676 0.968 -3.188) 3.729 44.015 ( 4.378 2.528 -1.576) 5.295 45.592 ( -6.416 -3.704 7.931) 10.853 45.939 ( -15.792 -9.118 5.908) 19.169 ======================= Grid point 154 (50/65) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -2.523 -1.457 11.280) 11.650 1.693 ( -7.698 -4.445 11.056) 14.187 2.125 ( -3.447 -1.990 12.848) 13.451 2.325 ( 6.422 3.708 -2.290) 7.761 2.423 ( 3.748 2.164 10.653) 11.498 2.817 ( -4.843 -2.796 2.970) 6.332 2.833 ( -2.453 -1.416 16.448) 16.690 2.922 ( 2.177 1.257 14.522) 14.738 3.204 ( 6.456 3.727 -7.746) 10.751 3.222 ( -7.327 -4.230 -4.846) 9.750 3.450 ( -16.699 -9.641 2.252) 19.413 3.777 ( -5.189 -2.996 -0.747) 6.038 4.073 ( -0.397 -0.229 4.221) 4.245 4.175 ( -7.476 -4.316 -1.603) 8.780 4.247 ( -13.286 -7.671 -7.426) 17.044 4.373 ( 0.770 0.445 0.085) 0.893 4.510 ( -1.845 -1.065 3.271) 3.903 4.532 ( -1.244 -0.718 -0.734) 1.613 4.599 ( 2.888 1.667 6.428) 7.241 4.762 ( -3.788 -2.187 -12.138) 12.902 5.026 ( 3.363 1.942 -0.986) 4.007 5.145 ( -2.634 -1.521 3.043) 4.303 5.536 ( 0.995 0.575 -1.530) 1.913 5.621 ( 2.017 1.165 3.605) 4.292 5.832 ( 7.271 4.198 10.043) 13.090 5.997 ( 5.752 3.321 -11.325) 13.129 6.078 ( 2.757 1.592 -9.250) 9.782 6.159 ( 7.853 4.534 6.437) 11.120 7.129 ( 0.236 0.136 -5.126) 5.133 7.413 ( -1.365 -0.788 0.119) 1.581 8.284 ( -0.116 -0.067 -1.014) 1.022 8.375 ( 2.818 1.627 -2.069) 3.856 8.380 ( -0.633 -0.365 -1.134) 1.349 8.419 ( -1.567 -0.904 -3.527) 3.963 8.498 ( 0.881 0.509 1.379) 1.713 8.746 ( -2.441 -1.409 -1.609) 3.246 8.889 ( 0.714 0.412 0.851) 1.185 9.313 ( -2.414 -1.394 -3.096) 4.166 9.678 ( 0.667 0.385 -1.618) 1.792 11.246 ( 2.708 1.564 0.840) 3.238 11.620 ( 4.362 2.518 1.430) 5.236 12.394 ( -1.981 -1.144 0.960) 2.481 15.358 ( -1.130 -0.652 1.393) 1.908 16.574 ( 0.720 0.416 0.595) 1.022 16.576 ( 0.135 0.078 -1.977) 1.983 19.234 ( 0.755 0.436 -0.468) 0.989 19.853 ( -0.704 -0.406 1.849) 2.020 19.912 ( -0.152 -0.088 -0.501) 0.531 24.889 ( 0.804 0.464 1.655) 1.898 24.892 ( -1.875 -1.083 -0.896) 2.343 25.009 ( -3.162 -1.826 1.723) 4.038 25.047 ( 1.013 0.585 1.967) 2.289 25.316 ( 1.900 1.097 -1.736) 2.798 25.504 ( -1.121 -0.647 -0.756) 1.499 40.014 ( -1.745 -1.008 -0.562) 2.092 40.105 ( 2.068 1.194 3.507) 4.242 40.315 ( -3.859 -2.228 1.323) 4.648 40.447 ( 0.876 0.506 1.080) 1.479 40.862 ( 7.457 4.305 -5.806) 10.385 42.438 ( -0.286 -0.165 -0.390) 0.511 43.411 ( 3.386 1.955 -0.946) 4.023 43.494 ( 1.767 1.020 -5.861) 6.206 43.988 ( 1.592 0.919 -2.869) 3.407 44.115 ( 5.468 3.157 0.492) 6.333 45.459 ( -11.876 -6.857 5.372) 14.728 45.684 ( -12.822 -7.403 6.882) 16.327 ======================= Grid point 155 (51/65) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( -6.268 -3.619 10.682) 12.903 1.531 ( -13.832 -7.986 4.272) 16.533 2.134 ( -6.204 -3.582 13.543) 15.321 2.338 ( -4.465 -2.578 -2.360) 5.670 2.404 ( -12.347 -7.128 9.913) 17.365 2.672 ( -8.661 -5.001 -5.625) 11.474 2.840 ( -12.888 -7.441 12.842) 19.656 2.918 ( -13.890 -8.019 -11.282) 19.609 3.053 ( -2.424 -1.399 15.027) 15.285 3.240 ( 2.192 1.265 -0.258) 2.544 3.410 ( 14.369 8.296 -3.302) 16.917 3.583 ( -5.295 -3.057 -7.003) 9.297 4.063 ( -2.773 -1.601 0.775) 3.295 4.063 ( -5.936 -3.427 8.840) 11.186 4.083 ( -0.496 -0.287 -1.217) 1.345 4.347 ( -1.940 -1.120 -1.934) 2.959 4.464 ( -2.632 -1.519 -2.253) 3.783 4.541 ( 2.196 1.268 0.170) 2.541 4.646 ( 0.285 0.165 3.583) 3.598 4.757 ( 2.567 1.482 7.989) 8.521 5.076 ( 1.761 1.017 -0.124) 2.038 5.108 ( -2.328 -1.344 0.545) 2.743 5.520 ( -1.391 -0.803 -2.511) 2.981 5.665 ( -0.533 -0.308 3.114) 3.175 6.016 ( 5.216 3.011 -12.083) 13.500 6.038 ( 5.431 3.136 5.664) 8.450 6.049 ( 1.680 0.970 -8.481) 8.700 6.337 ( 5.503 3.177 1.852) 6.619 7.117 ( 1.590 0.918 -1.627) 2.454 7.419 ( 1.218 0.703 0.497) 1.491 8.283 ( 1.041 0.601 -1.271) 1.749 8.358 ( -1.450 -0.837 -2.564) 3.062 8.375 ( 0.813 0.469 -0.218) 0.963 8.435 ( 3.038 1.754 -0.272) 3.518 8.549 ( 4.263 2.461 -1.412) 5.121 8.684 ( -1.633 -0.943 -2.630) 3.236 8.907 ( 0.970 0.560 -0.729) 1.337 9.272 ( 0.814 0.470 -3.370) 3.499 9.690 ( 1.674 0.966 -1.493) 2.442 11.294 ( 0.771 0.445 1.426) 1.681 11.668 ( -1.146 -0.661 2.092) 2.475 12.374 ( -0.562 -0.325 0.950) 1.151 15.336 ( -1.762 -1.017 1.029) 2.280 16.564 ( 0.392 0.226 -2.104) 2.152 16.597 ( 0.830 0.479 0.915) 1.325 19.246 ( 0.665 0.384 -0.327) 0.834 19.855 ( -0.580 -0.335 1.928) 2.041 19.898 ( -0.440 -0.254 -1.120) 1.230 24.843 ( -1.857 -1.072 -1.002) 2.366 24.921 ( 0.725 0.419 1.188) 1.453 24.961 ( -2.772 -1.600 2.652) 4.156 25.083 ( 0.756 0.436 1.873) 2.066 25.301 ( -1.186 -0.685 -3.024) 3.319 25.507 ( 1.609 0.929 -0.131) 1.863 39.971 ( -1.456 -0.841 -1.117) 2.018 40.183 ( 1.513 0.874 4.934) 5.234 40.244 ( -3.248 -1.875 0.589) 3.797 40.476 ( 0.748 0.432 1.520) 1.749 40.940 ( 5.386 3.110 -8.569) 10.588 42.434 ( 0.200 0.115 -0.361) 0.429 43.478 ( 1.804 1.042 -6.606) 6.927 43.500 ( 4.483 2.589 2.212) 5.630 43.995 ( 1.222 0.705 -2.534) 2.900 44.241 ( 4.821 2.783 2.247) 6.003 45.226 ( -13.468 -7.776 7.684) 17.346 45.517 ( -8.351 -4.821 5.086) 10.902 ======================= Grid point 160 (52/65) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 0.000 2.260 18.559) 18.697 1.469 ( 0.000 1.088 10.351) 10.408 1.838 ( 0.000 13.076 11.151) 17.185 2.033 ( 0.000 10.950 3.469) 11.486 2.132 ( 0.000 -6.698 14.471) 15.946 2.703 ( 0.000 -4.412 13.112) 13.835 2.824 ( 0.000 2.323 10.631) 10.881 3.062 ( 0.000 -13.041 23.508) 26.883 3.245 ( -0.000 2.400 -4.025) 4.686 3.264 ( -0.000 1.240 -4.327) 4.501 3.591 ( 0.000 13.311 19.171) 23.339 4.146 ( -0.000 -9.380 -1.304) 9.471 4.181 ( 0.000 -7.576 5.152) 9.162 4.250 ( 0.000 -5.835 1.033) 5.926 4.287 ( 0.000 0.894 7.610) 7.662 4.556 ( 0.000 -0.032 9.533) 9.533 4.595 ( -0.000 5.983 -3.384) 6.874 4.652 ( -0.000 -5.660 -6.489) 8.611 4.807 ( -0.000 0.097 -3.222) 3.223 4.897 ( -0.000 4.333 -6.839) 8.096 4.935 ( 0.000 0.914 7.173) 7.231 5.308 ( 0.000 -1.879 10.718) 10.881 5.396 ( 0.000 0.999 6.170) 6.250 5.419 ( -0.000 2.551 -4.918) 5.540 5.645 ( -0.000 -1.925 -6.946) 7.208 5.822 ( -0.000 -2.831 -6.367) 6.968 5.839 ( -0.000 6.361 -9.728) 11.623 6.008 ( -0.000 5.877 -8.770) 10.557 7.186 ( -0.000 0.737 -8.080) 8.114 7.589 ( -0.000 -6.168 -6.988) 9.321 8.315 ( -0.000 -0.318 -0.491) 0.585 8.342 ( -0.000 0.964 -1.244) 1.574 8.375 ( -0.000 -2.681 -0.285) 2.696 8.458 ( -0.000 2.923 -2.456) 3.817 8.585 ( 0.000 -1.429 2.011) 2.467 8.811 ( 0.000 -4.868 0.938) 4.957 8.892 ( 0.000 0.828 0.022) 0.828 9.612 ( -0.000 -14.095 -2.253) 14.274 9.699 ( -0.000 -1.275 -1.968) 2.345 11.157 ( -0.000 4.253 -1.190) 4.416 11.228 ( -0.000 12.534 -0.477) 12.543 12.475 ( 0.000 -1.458 0.644) 1.595 15.363 ( 0.000 0.073 2.683) 2.684 16.552 ( -0.000 -1.266 -0.642) 1.419 16.590 ( -0.000 1.134 -1.084) 1.568 19.215 ( -0.000 0.374 -1.054) 1.119 19.873 ( 0.000 -0.680 1.341) 1.504 19.900 ( 0.000 0.640 1.015) 1.200 24.859 ( 0.000 -1.472 2.529) 2.926 24.918 ( 0.000 1.620 2.556) 3.026 25.043 ( -0.000 -0.471 -0.666) 0.816 25.094 ( -0.000 1.475 -0.845) 1.700 25.208 ( 0.000 -0.625 1.668) 1.781 25.582 ( -0.000 -1.200 -1.404) 1.847 40.010 ( 0.000 -2.144 2.223) 3.088 40.082 ( 0.000 2.894 1.904) 3.464 40.433 ( 0.000 0.355 0.272) 0.447 40.477 ( -0.000 1.770 -1.097) 2.082 40.538 ( -0.000 0.785 -1.703) 1.875 42.462 ( -0.000 -0.622 -0.144) 0.638 43.342 ( -0.000 -3.184 -2.988) 4.366 43.470 ( -0.000 4.272 -4.625) 6.297 43.913 ( -0.000 -0.149 -2.519) 2.524 43.978 ( -0.000 5.171 -3.278) 6.123 45.697 ( 0.000 -3.444 9.616) 10.214 46.230 ( 0.000 -10.798 0.841) 10.831 ======================= Grid point 161 (53/65) ======================= q-point: ( 0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( -3.644 4.866 9.727) 11.470 1.695 ( 5.660 -0.398 13.699) 14.828 2.114 ( 5.803 11.176 8.914) 15.428 2.141 ( 1.980 -2.790 5.639) 6.596 2.210 ( 2.056 10.523 5.625) 12.108 2.763 ( 1.607 -3.924 8.892) 9.851 2.892 ( -0.792 -1.425 4.699) 4.974 3.062 ( -3.843 -12.310 16.371) 20.840 3.200 ( -3.450 2.738 0.300) 4.415 3.307 ( 0.353 0.863 1.643) 1.889 3.818 ( 0.547 4.665 6.725) 8.203 3.974 ( -12.317 -12.346 2.240) 17.583 4.067 ( -1.345 -7.486 4.231) 8.703 4.279 ( 4.824 -4.848 1.780) 7.068 4.400 ( 5.057 -0.192 5.457) 7.442 4.474 ( -7.933 -3.083 -3.856) 9.344 4.586 ( -3.928 0.191 6.386) 7.500 4.612 ( -3.539 4.592 -1.111) 5.903 4.785 ( -2.082 -2.940 -7.020) 7.891 4.840 ( -5.790 0.547 -7.665) 9.622 4.922 ( -0.909 3.840 -4.394) 5.906 5.273 ( -3.497 -4.063 5.113) 7.409 5.445 ( 0.370 -0.407 2.977) 3.027 5.521 ( 10.024 1.556 0.879) 10.182 5.623 ( 1.358 2.346 -0.163) 2.716 5.829 ( 4.235 3.903 -7.480) 9.441 5.887 ( 6.537 5.334 0.534) 8.454 6.012 ( 1.469 5.649 -5.782) 8.216 7.129 ( -0.090 1.162 -7.191) 7.285 7.471 ( -1.575 -4.850 -3.795) 6.356 8.299 ( -0.948 -0.715 -0.370) 1.244 8.337 ( 0.235 0.443 -1.669) 1.743 8.373 ( 1.745 -1.489 -0.083) 2.296 8.443 ( -0.881 1.347 -3.547) 3.895 8.567 ( -2.966 -1.302 2.656) 4.189 8.777 ( 0.287 -5.430 0.607) 5.472 8.892 ( -0.096 0.616 0.262) 0.676 9.424 ( -4.061 -12.736 -2.184) 13.545 9.671 ( -0.069 -1.018 -1.564) 1.867 11.192 ( 0.579 6.065 -0.696) 6.132 11.406 ( 6.403 10.767 -0.066) 12.528 12.454 ( -1.316 -1.880 0.665) 2.389 15.380 ( -0.314 -0.210 1.899) 1.936 16.542 ( 0.627 -1.195 -0.203) 1.364 16.589 ( -0.323 1.177 -1.119) 1.656 19.215 ( 0.381 0.580 -0.729) 1.006 19.873 ( -0.485 -0.593 1.418) 1.612 19.912 ( 0.102 0.267 0.270) 0.393 24.869 ( 0.381 -1.293 2.184) 2.567 24.939 ( -0.718 0.193 0.641) 0.982 25.037 ( -0.574 1.181 0.489) 1.401 25.088 ( -1.416 0.230 0.083) 1.437 25.233 ( 2.298 0.018 0.569) 2.368 25.550 ( -1.023 -1.557 -1.275) 2.257 40.017 ( 1.115 -2.342 2.020) 3.288 40.108 ( -1.681 3.002 1.016) 3.587 40.424 ( -3.773 -1.139 0.048) 3.942 40.446 ( -0.502 2.329 0.969) 2.572 40.613 ( 7.534 2.151 -3.262) 8.487 42.452 ( -0.356 -0.733 -0.184) 0.835 43.315 ( 1.941 -2.043 -0.988) 2.986 43.469 ( 0.147 3.759 -4.927) 6.199 43.918 ( 2.500 0.462 -1.758) 3.091 44.011 ( 0.754 6.548 -2.684) 7.117 45.699 ( -3.758 -5.595 7.243) 9.894 46.068 ( -8.074 -11.683 2.255) 14.380 ======================= Grid point 162 (54/65) ======================= q-point: ( 0.62 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( -4.285 8.203 7.825) 12.120 1.801 ( -2.170 -7.786 10.360) 13.140 2.140 ( 6.115 -4.039 -1.472) 7.475 2.350 ( -2.797 7.230 8.345) 11.389 2.452 ( 8.391 9.631 7.750) 14.940 2.848 ( 0.909 -2.234 3.589) 4.324 2.872 ( 1.240 0.330 1.139) 1.716 3.021 ( -0.261 -9.044 6.735) 11.279 3.198 ( -0.725 -3.615 1.883) 4.141 3.235 ( -8.521 -3.112 2.356) 9.373 3.645 ( -15.928 -12.114 1.155) 20.045 3.837 ( -3.284 1.420 -1.371) 3.831 4.033 ( 0.610 -8.883 2.466) 9.239 4.240 ( -3.278 -10.229 -1.983) 10.923 4.285 ( -9.490 -1.707 -2.846) 10.054 4.437 ( -1.048 -1.214 -1.980) 2.548 4.524 ( -8.442 2.999 2.951) 9.433 4.621 ( 0.780 1.405 5.107) 5.354 4.677 ( -1.718 3.735 5.634) 6.974 4.709 ( -3.679 1.957 -10.133) 10.956 4.974 ( 3.958 3.529 -2.338) 5.795 5.215 ( -4.331 -3.620 4.334) 7.117 5.468 ( 2.440 -1.927 0.281) 3.122 5.678 ( 2.302 5.729 0.578) 6.201 5.721 ( 9.912 -2.004 -0.409) 10.121 5.863 ( 5.066 3.075 -8.876) 10.673 6.029 ( 1.405 6.800 -0.737) 6.983 6.115 ( 7.769 4.363 3.450) 9.555 7.090 ( 0.295 1.413 -4.665) 4.883 7.403 ( -0.337 -2.643 -0.846) 2.796 8.282 ( 0.074 0.178 -0.376) 0.423 8.340 ( 1.162 1.349 -1.388) 2.258 8.379 ( -0.023 0.045 -0.570) 0.572 8.404 ( -0.893 -0.461 -3.059) 3.219 8.534 ( -2.509 -0.198 2.449) 3.512 8.725 ( -0.591 -4.603 -1.038) 4.756 8.909 ( -0.025 1.470 0.586) 1.583 9.256 ( -1.473 -9.049 -2.653) 9.544 9.657 ( 0.466 -0.246 -1.139) 1.255 11.266 ( 1.276 6.403 0.198) 6.532 11.579 ( 5.289 5.263 0.710) 7.495 12.417 ( -1.756 -1.894 0.649) 2.663 15.379 ( -0.883 -0.633 1.091) 1.539 16.543 ( 0.862 -0.997 -0.402) 1.378 16.587 ( -0.189 1.302 -0.555) 1.428 19.224 ( 0.645 0.664 -0.386) 1.003 19.872 ( -0.507 -0.635 1.520) 1.723 19.910 ( -0.262 0.001 -0.514) 0.577 24.886 ( 0.967 -0.968 1.770) 2.237 24.911 ( -2.051 -0.269 -1.051) 2.321 25.038 ( -1.307 -1.257 0.820) 1.990 25.076 ( -0.904 1.368 1.915) 2.521 25.276 ( 2.463 0.750 -1.143) 2.817 25.507 ( -1.193 -1.330 -0.763) 1.943 40.021 ( -0.336 -1.530 0.327) 1.600 40.121 ( 0.027 1.864 1.669) 2.502 40.355 ( -3.156 -3.048 0.856) 4.470 40.475 ( -0.659 2.923 1.834) 3.513 40.728 ( 7.750 3.264 -4.832) 9.698 42.438 ( -0.346 -0.510 -0.227) 0.657 43.351 ( 3.934 -0.631 1.156) 4.149 43.459 ( -0.001 3.529 -5.249) 6.325 43.957 ( 2.194 2.104 -1.692) 3.479 44.082 ( 3.253 5.484 -0.501) 6.395 45.594 ( -7.991 -7.502 4.050) 11.685 45.835 ( -10.616 -10.884 3.687) 15.645 ======================= Grid point 163 (55/65) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( -8.669 5.448 8.389) 13.236 1.667 ( -9.935 -7.370 0.546) 12.383 2.209 ( 6.274 -5.187 0.317) 8.146 2.378 ( -5.948 -0.615 8.725) 10.577 2.569 ( -4.900 -6.805 7.762) 11.427 2.704 ( -10.822 -4.653 -7.893) 14.179 2.886 ( -11.162 -16.049 -2.579) 19.719 2.987 ( 2.713 4.516 1.094) 5.380 3.134 ( 8.000 2.822 -2.907) 8.967 3.260 ( 0.476 -0.497 8.132) 8.161 3.334 ( -6.894 -6.386 -0.057) 9.398 3.699 ( -11.904 4.606 -1.530) 12.855 3.963 ( 2.137 -9.699 -2.967) 10.366 4.106 ( -3.619 -3.619 -0.979) 5.211 4.186 ( -0.052 -6.650 9.901) 11.927 4.414 ( -1.361 0.580 -0.148) 1.486 4.463 ( -7.628 3.382 3.355) 8.993 4.595 ( -5.283 2.917 -1.859) 6.315 4.699 ( 1.086 4.162 2.327) 4.890 4.793 ( 4.027 0.230 9.044) 9.903 5.043 ( 2.819 2.201 -0.627) 3.631 5.159 ( -3.151 -1.282 2.129) 4.013 5.470 ( 0.780 -3.398 -1.224) 3.695 5.726 ( -1.736 4.791 -1.160) 5.226 5.817 ( 8.764 -0.053 -9.583) 12.987 5.891 ( 5.135 -2.523 -4.736) 7.427 6.110 ( 0.022 7.348 1.371) 7.475 6.277 ( 6.103 2.021 0.219) 6.433 7.093 ( 1.432 1.912 -1.220) 2.682 7.391 ( 1.363 -1.317 -0.396) 1.936 8.298 ( -0.452 3.680 -0.471) 3.738 8.355 ( -1.359 -0.975 -1.666) 2.360 8.370 ( 0.773 1.110 -0.342) 1.396 8.398 ( 3.073 2.593 -0.417) 4.043 8.530 ( -0.103 0.773 0.710) 1.055 8.667 ( -0.763 -2.374 -2.080) 3.247 8.908 ( -1.289 1.393 -1.655) 2.518 9.179 ( 3.124 -6.543 -2.082) 7.543 9.663 ( 1.176 0.648 -1.077) 1.721 11.336 ( -0.345 5.587 0.933) 5.675 11.668 ( 1.946 -0.555 1.504) 2.522 12.384 ( -0.921 -1.472 0.593) 1.835 15.361 ( -1.385 -0.953 0.719) 1.828 16.540 ( 0.466 -0.175 -1.291) 1.384 16.601 ( 0.502 0.879 0.520) 1.138 19.238 ( 0.625 0.571 -0.236) 0.879 19.869 ( -0.399 -1.100 1.071) 1.586 19.899 ( -0.537 0.253 -0.530) 0.796 24.862 ( -2.300 -0.069 -1.149) 2.572 24.914 ( 1.442 -0.569 1.442) 2.117 25.001 ( -2.069 -2.345 1.812) 3.614 25.097 ( -0.027 0.508 1.447) 1.534 25.290 ( -0.100 0.961 -2.341) 2.533 25.490 ( 0.698 -0.283 -0.073) 0.757 39.988 ( -2.026 0.023 -1.106) 2.308 40.176 ( 3.047 -0.031 3.007) 4.281 40.283 ( -3.189 -3.981 1.378) 5.284 40.503 ( -0.719 1.948 1.834) 2.771 40.821 ( 5.393 4.321 -6.620) 9.570 42.430 ( 0.002 -0.103 -0.204) 0.228 43.413 ( 1.967 1.852 -3.850) 4.703 43.478 ( 3.424 2.641 1.347) 4.529 43.987 ( 0.313 3.523 -2.104) 4.115 44.199 ( 5.396 2.850 1.940) 6.404 45.399 ( -10.534 -8.120 4.314) 13.982 45.623 ( -8.220 -9.024 3.227) 12.626 ======================= Grid point 169 (56/65) ======================= q-point: ( 0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 0.000 2.018 2.116) 2.924 1.822 ( 0.000 2.241 17.916) 18.055 2.087 ( 0.000 -7.458 0.341) 7.466 2.250 ( 0.000 15.012 5.328) 15.930 2.374 ( 0.000 18.175 3.012) 18.423 2.761 ( 0.000 -8.648 8.187) 11.908 2.902 ( 0.000 -2.275 0.108) 2.277 3.069 ( 0.000 -13.524 11.642) 17.844 3.182 ( -0.000 -2.837 -4.677) 5.470 3.431 ( 0.000 2.392 12.232) 12.464 3.815 ( -0.000 -4.696 -5.392) 7.150 3.947 ( 0.000 -16.840 0.263) 16.842 4.100 ( 0.000 -8.793 4.495) 9.875 4.215 ( 0.000 0.912 6.795) 6.856 4.397 ( 0.000 0.556 3.923) 3.962 4.470 ( -0.000 -4.501 -5.187) 6.868 4.643 ( -0.000 5.980 -4.286) 7.357 4.666 ( 0.000 -2.984 0.426) 3.015 4.719 ( -0.000 -1.083 -7.653) 7.729 4.832 ( -0.000 5.291 -4.784) 7.133 4.978 ( -0.000 -1.299 -3.009) 3.278 5.345 ( 0.000 0.772 4.503) 4.569 5.349 ( 0.000 -3.487 1.087) 3.652 5.491 ( 0.000 -0.644 1.868) 1.976 5.615 ( -0.000 3.075 -1.694) 3.511 5.825 ( 0.000 4.926 0.863) 5.001 5.881 ( -0.000 8.330 -1.866) 8.536 6.037 ( 0.000 7.156 -0.015) 7.156 7.087 ( -0.000 1.731 -5.986) 6.231 7.415 ( -0.000 -3.659 -1.720) 4.043 8.309 ( -0.000 -2.158 -0.797) 2.301 8.315 ( 0.000 0.656 0.085) 0.661 8.351 ( -0.000 0.060 -0.015) 0.062 8.423 ( -0.000 -0.534 -3.541) 3.581 8.601 ( 0.000 -1.122 1.230) 1.665 8.737 ( 0.000 -5.418 1.978) 5.768 8.876 ( 0.000 -2.428 0.475) 2.474 9.334 ( -0.000 -10.746 -0.603) 10.763 9.652 ( -0.000 -1.008 -0.775) 1.271 11.224 ( -0.000 5.140 -1.522) 5.361 11.477 ( -0.000 13.256 -0.143) 13.257 12.451 ( 0.000 -2.202 0.400) 2.238 15.393 ( 0.000 -0.506 1.143) 1.250 16.527 ( 0.000 -1.058 0.344) 1.112 16.593 ( -0.000 1.137 -1.082) 1.570 19.213 ( -0.000 0.790 -0.447) 0.908 19.882 ( 0.000 -0.679 1.201) 1.379 19.914 ( -0.000 0.083 -0.181) 0.200 24.868 ( 0.000 -1.754 1.971) 2.639 24.947 ( -0.000 -0.173 -0.448) 0.480 25.062 ( 0.000 1.456 0.676) 1.605 25.102 ( -0.000 1.320 -1.322) 1.868 25.217 ( 0.000 -0.902 1.712) 1.935 25.533 ( -0.000 -1.743 -1.021) 2.021 40.003 ( 0.000 -2.503 1.951) 3.173 40.155 ( -0.000 3.139 -0.315) 3.155 40.471 ( -0.000 0.326 -2.505) 2.526 40.486 ( -0.000 1.673 -1.564) 2.290 40.519 ( 0.000 1.703 3.071) 3.511 42.446 ( -0.000 -0.877 -0.106) 0.884 43.284 ( 0.000 -1.454 1.493) 2.084 43.465 ( -0.000 3.996 -4.790) 6.238 43.895 ( -0.000 1.053 -0.565) 1.196 44.049 ( -0.000 7.997 -2.853) 8.491 45.718 ( 0.000 -7.939 4.609) 9.180 46.030 ( 0.000 -12.700 0.936) 12.735 ======================= Grid point 170 (57/65) ======================= q-point: ( 0.62 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 6.160 4.102 -0.261) 7.406 1.872 ( -4.478 -12.196 11.070) 17.069 2.058 ( -2.088 5.482 -1.238) 5.996 2.461 ( 6.612 9.138 2.090) 11.471 2.540 ( -2.031 11.948 3.341) 12.572 2.781 ( 5.479 -4.541 3.175) 7.792 2.874 ( -1.108 -0.088 0.814) 1.377 3.019 ( -2.915 -11.877 9.164) 15.282 3.112 ( 0.627 -7.517 -3.686) 8.396 3.412 ( -10.886 -3.694 3.960) 12.159 3.685 ( -6.418 -17.851 -3.328) 19.260 3.805 ( 6.091 -3.264 -2.040) 7.206 4.005 ( -5.369 -8.008 3.191) 10.156 4.229 ( -5.250 -3.931 -1.953) 6.843 4.351 ( -4.856 -3.353 -5.283) 7.921 4.416 ( -0.150 -0.244 -0.373) 0.470 4.567 ( 1.650 -2.725 -0.819) 3.289 4.660 ( 0.825 1.534 -1.896) 2.575 4.692 ( 1.900 1.434 -4.183) 4.813 4.820 ( -6.229 3.266 -0.497) 7.051 4.955 ( 2.356 5.404 -2.084) 6.253 5.270 ( -3.698 -4.559 1.320) 6.017 5.456 ( 0.219 -1.034 1.216) 1.611 5.533 ( 6.048 2.562 5.683) 8.686 5.692 ( 5.175 2.601 -0.894) 5.861 5.819 ( -3.540 5.336 -3.011) 7.076 6.035 ( 7.827 5.401 1.640) 9.650 6.121 ( 0.074 7.468 2.544) 7.889 7.067 ( 0.444 1.921 -3.179) 3.741 7.384 ( -0.423 -1.699 0.441) 1.806 8.280 ( -0.070 -0.347 -0.030) 0.355 8.332 ( 0.603 1.485 -0.482) 1.674 8.367 ( 1.327 0.105 0.359) 1.379 8.385 ( -0.409 -1.204 -2.136) 2.486 8.576 ( -1.311 -1.501 -0.198) 2.003 8.694 ( -1.394 -4.378 1.031) 4.709 8.892 ( 2.748 -1.754 1.968) 3.808 9.218 ( -4.490 -6.293 -0.205) 7.733 9.643 ( 0.187 -0.214 -0.135) 0.315 11.283 ( 2.960 5.124 -1.073) 6.014 11.592 ( 1.317 8.379 -0.251) 8.486 12.424 ( -1.030 -2.209 0.144) 2.442 15.389 ( -0.413 -0.925 0.362) 1.076 16.527 ( 0.312 -0.683 0.621) 0.974 16.594 ( 0.001 1.125 -0.841) 1.404 19.221 ( 0.342 0.859 -0.143) 0.936 19.883 ( -0.320 -0.758 1.090) 1.366 19.908 ( -0.100 -0.140 -0.734) 0.754 24.873 ( 0.780 -1.745 1.643) 2.521 24.928 ( -1.336 0.096 -1.270) 1.845 25.054 ( -1.525 -0.676 -0.388) 1.713 25.105 ( 0.088 0.953 -0.061) 0.959 25.244 ( 1.714 0.481 1.064) 2.074 25.505 ( -0.724 -1.392 -0.553) 1.663 40.004 ( 0.875 -2.269 1.444) 2.828 40.161 ( -1.499 2.806 -1.121) 3.373 40.380 ( -3.678 -2.902 -1.165) 4.828 40.518 ( 1.035 1.577 -0.284) 1.908 40.629 ( 5.001 4.693 1.505) 7.021 42.436 ( -0.203 -0.649 -0.055) 0.682 43.317 ( 2.260 -0.079 3.541) 4.202 43.458 ( -0.460 4.139 -4.646) 6.239 43.928 ( 2.531 1.781 0.376) 3.118 44.104 ( 0.565 7.638 -2.095) 7.941 45.632 ( -3.727 -9.604 1.248) 10.377 45.873 ( -5.441 -12.722 0.607) 13.850 ======================= Grid point 171 (58/65) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -6.817 -11.807 0.000) 13.633 1.852 ( 5.644 9.776 0.000) 11.289 2.037 ( -1.651 -2.860 0.000) 3.302 2.506 ( -3.511 -6.080 -0.000) 7.021 2.570 ( -2.833 -4.908 0.000) 5.667 2.769 ( -6.942 -12.024 0.000) 13.885 2.886 ( -4.202 -7.279 0.000) 8.405 2.986 ( 2.870 4.970 -0.000) 5.739 3.038 ( 3.470 6.010 0.000) 6.940 3.273 ( -0.136 -0.235 0.000) 0.272 3.382 ( -8.632 -14.952 0.000) 17.265 3.859 ( -4.652 -8.058 -0.000) 9.305 3.862 ( 0.112 0.193 0.000) 0.223 4.088 ( -2.300 -3.984 0.000) 4.600 4.185 ( -3.600 -6.235 0.000) 7.200 4.429 ( 0.178 0.308 0.000) 0.355 4.613 ( 0.529 0.916 -0.000) 1.057 4.668 ( -0.266 -0.461 -0.000) 0.532 4.730 ( 2.304 3.991 0.000) 4.608 4.762 ( -0.544 -0.942 0.000) 1.088 5.034 ( 2.376 4.116 0.000) 4.753 5.193 ( -1.467 -2.541 0.000) 2.935 5.448 ( -0.846 -1.466 0.000) 1.692 5.668 ( 2.551 4.419 0.000) 5.103 5.777 ( 0.333 0.576 0.000) 0.665 5.792 ( 1.526 2.644 -0.000) 3.053 6.189 ( 2.994 5.185 0.000) 5.987 6.198 ( 2.309 4.000 -0.000) 4.619 7.086 ( 1.275 2.209 0.000) 2.551 7.369 ( -0.504 -0.873 0.000) 1.008 8.323 ( 2.603 4.509 -0.000) 5.207 8.354 ( -0.644 -1.115 0.000) 1.288 8.361 ( 1.153 1.997 0.000) 2.306 8.389 ( 0.689 1.193 0.000) 1.378 8.549 ( -0.538 -0.931 0.000) 1.076 8.647 ( -1.029 -1.783 0.000) 2.059 8.928 ( 0.049 0.084 0.000) 0.097 9.094 ( -2.980 -5.161 0.000) 5.960 9.651 ( 0.467 0.809 -0.000) 0.934 11.378 ( 3.065 5.309 -0.000) 6.130 11.649 ( 0.537 0.930 0.000) 1.074 12.387 ( -1.111 -1.924 0.000) 2.222 15.371 ( -0.707 -1.225 -0.000) 1.414 16.530 ( 0.035 0.060 0.000) 0.070 16.603 ( 0.490 0.849 0.000) 0.981 19.234 ( 0.432 0.747 0.000) 0.863 19.871 ( -0.676 -1.171 0.000) 1.352 19.904 ( 0.037 0.064 0.000) 0.074 24.887 ( -0.262 -0.454 0.000) 0.524 24.894 ( -0.261 -0.452 -0.000) 0.522 25.014 ( -1.334 -2.310 -0.000) 2.668 25.108 ( -0.249 -0.432 0.000) 0.499 25.284 ( 1.098 1.902 0.000) 2.196 25.483 ( -0.359 -0.622 0.000) 0.718 40.003 ( -0.394 -0.682 0.000) 0.787 40.160 ( 0.518 0.898 0.000) 1.037 40.294 ( -2.521 -4.367 0.000) 5.042 40.535 ( 0.117 0.203 0.000) 0.234 40.763 ( 3.985 6.902 0.000) 7.970 42.429 ( -0.109 -0.188 0.000) 0.218 43.389 ( 1.543 2.672 0.000) 3.085 43.468 ( 1.851 3.206 0.000) 3.702 43.996 ( 1.999 3.462 0.000) 3.998 44.174 ( 2.565 4.442 -0.000) 5.129 45.466 ( -5.745 -9.951 0.000) 11.490 45.660 ( -6.862 -11.885 0.000) 13.724 ======================= Grid point 179 (59/65) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -0.000 -0.377 -4.285) 4.301 1.821 ( 0.000 -15.311 2.981) 15.599 2.220 ( 0.000 10.086 4.330) 10.976 2.422 ( -0.000 1.444 -8.329) 8.453 2.654 ( -0.000 9.298 -7.011) 11.645 2.710 ( 0.000 -11.471 9.526) 14.911 2.930 ( 0.000 5.419 2.646) 6.030 3.018 ( 0.000 -14.056 11.153) 17.943 3.033 ( 0.000 -0.459 0.556) 0.721 3.497 ( -0.000 -13.465 -12.834) 18.601 3.565 ( -0.000 -11.236 -10.756) 15.555 3.583 ( 0.000 -6.607 9.651) 11.696 4.053 ( 0.000 -4.608 4.741) 6.612 4.197 ( -0.000 -6.676 -5.009) 8.346 4.338 ( 0.000 -1.586 2.510) 2.969 4.424 ( -0.000 -0.684 -11.162) 11.183 4.477 ( -0.000 -6.192 -1.875) 6.470 4.561 ( -0.000 -1.796 -3.032) 3.524 4.659 ( -0.000 2.590 -2.734) 3.766 4.866 ( -0.000 3.443 -10.599) 11.144 4.974 ( 0.000 6.294 3.141) 7.035 5.232 ( -0.000 -5.882 -3.341) 6.764 5.499 ( 0.000 -0.253 1.564) 1.585 5.589 ( 0.000 3.413 11.821) 12.304 5.713 ( 0.000 6.443 4.875) 8.079 5.919 ( 0.000 2.532 2.276) 3.404 5.992 ( -0.000 6.333 -2.033) 6.652 6.215 ( 0.000 7.382 2.152) 7.689 7.063 ( -0.000 2.148 -0.844) 2.308 7.392 ( 0.000 -0.051 1.566) 1.567 8.270 ( 0.000 -1.194 0.237) 1.218 8.349 ( 0.000 3.291 0.262) 3.301 8.358 ( 0.000 0.494 0.242) 0.551 8.365 ( 0.000 -1.751 0.016) 1.751 8.550 ( -0.000 -2.112 -2.224) 3.067 8.691 ( 0.000 -3.854 2.636) 4.669 8.873 ( 0.000 -0.661 2.595) 2.678 9.234 ( 0.000 -2.540 2.017) 3.243 9.646 ( 0.000 0.455 0.790) 0.912 11.279 ( -0.000 3.606 -1.665) 3.972 11.652 ( -0.000 6.481 -1.126) 6.578 12.411 ( -0.000 -2.027 -0.337) 2.055 15.381 ( -0.000 -1.357 -0.382) 1.410 16.530 ( 0.000 -0.282 1.497) 1.524 16.595 ( -0.000 1.075 -1.032) 1.490 19.226 ( 0.000 0.925 0.115) 0.932 19.889 ( 0.000 -0.640 1.158) 1.323 19.896 ( -0.000 -0.489 -1.420) 1.502 24.862 ( 0.000 -2.032 1.352) 2.441 24.930 ( -0.000 0.420 -1.389) 1.451 25.052 ( -0.000 -2.012 -1.605) 2.574 25.097 ( -0.000 1.068 -1.761) 2.059 25.255 ( 0.000 0.431 2.936) 2.968 25.497 ( -0.000 -0.682 -0.228) 0.719 39.987 ( 0.000 -2.329 1.453) 2.746 40.186 ( -0.000 3.070 -2.396) 3.895 40.369 ( -0.000 -4.116 -3.330) 5.294 40.485 ( -0.000 1.280 -1.755) 2.172 40.694 ( 0.000 5.894 7.014) 9.162 42.432 ( 0.000 -0.458 0.088) 0.467 43.341 ( 0.000 0.857 5.606) 5.671 43.465 ( -0.000 4.704 -4.224) 6.322 43.930 ( 0.000 1.678 1.543) 2.279 44.154 ( -0.000 7.939 -2.427) 8.301 45.559 ( -0.000 -11.713 -2.072) 11.895 45.791 ( -0.000 -12.997 -1.805) 13.121 ======================= Grid point 226 (60/65) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 0.000 -0.000 12.407) 12.407 1.567 ( 0.000 -0.000 12.407) 12.407 1.774 ( 0.000 -0.000 7.446) 7.446 1.950 ( 0.000 -0.000 2.475) 2.475 2.338 ( 0.000 -0.000 13.949) 13.949 2.866 ( 0.000 -0.000 9.406) 9.406 2.866 ( 0.000 -0.000 9.406) 9.406 3.199 ( -0.000 0.000 -3.625) 3.625 3.199 ( -0.000 0.000 -3.625) 3.625 3.509 ( 0.000 -0.000 20.426) 20.426 3.509 ( 0.000 -0.000 20.426) 20.426 4.268 ( 0.000 -0.000 2.310) 2.310 4.268 ( 0.000 -0.000 2.310) 2.310 4.328 ( 0.000 -0.000 4.546) 4.546 4.329 ( 0.000 -0.000 2.637) 2.637 4.593 ( 0.000 -0.000 6.844) 6.844 4.593 ( 0.000 -0.000 6.844) 6.844 4.661 ( -0.000 0.000 -7.707) 7.707 4.772 ( -0.000 0.000 -7.323) 7.323 4.772 ( -0.000 0.000 -7.323) 7.323 5.001 ( 0.000 -0.000 9.873) 9.873 5.374 ( -0.000 0.000 -2.055) 2.055 5.374 ( -0.000 0.000 -2.055) 2.055 5.458 ( 0.000 -0.000 12.783) 12.783 5.638 ( -0.000 0.000 -8.443) 8.443 5.638 ( -0.000 0.000 -8.443) 8.443 5.832 ( -0.000 0.000 -7.346) 7.346 5.832 ( -0.000 0.000 -7.346) 7.346 7.110 ( -0.000 0.000 -8.016) 8.016 7.571 ( -0.000 0.000 -8.964) 8.964 8.319 ( -0.000 0.000 -0.655) 0.655 8.319 ( -0.000 0.000 -0.655) 0.655 8.407 ( -0.000 0.000 -0.725) 0.725 8.407 ( -0.000 0.000 -0.725) 0.725 8.620 ( 0.000 -0.000 2.357) 2.357 8.873 ( 0.000 -0.000 0.438) 0.438 8.873 ( 0.000 -0.000 0.438) 0.438 9.676 ( -0.000 0.000 -3.106) 3.106 9.759 ( -0.000 0.000 -0.878) 0.878 11.098 ( -0.000 0.000 -0.950) 0.950 11.098 ( -0.000 0.000 -0.950) 0.950 12.495 ( 0.000 -0.000 0.630) 0.630 15.384 ( 0.000 -0.000 2.362) 2.362 16.565 ( -0.000 0.000 -0.728) 0.728 16.565 ( -0.000 0.000 -0.728) 0.728 19.202 ( -0.000 0.000 -0.945) 0.945 19.896 ( 0.000 -0.000 1.051) 1.051 19.896 ( 0.000 -0.000 1.051) 1.051 24.911 ( 0.000 -0.000 2.700) 2.700 24.911 ( 0.000 -0.000 2.700) 2.700 25.056 ( -0.000 0.000 -1.199) 1.199 25.056 ( -0.000 0.000 -1.199) 1.199 25.227 ( 0.000 -0.000 1.625) 1.625 25.582 ( -0.000 0.000 -1.285) 1.285 40.062 ( 0.000 -0.000 2.041) 2.041 40.062 ( 0.000 -0.000 2.041) 2.041 40.438 ( -0.000 0.000 -1.074) 1.074 40.438 ( -0.000 0.000 -1.074) 1.074 40.523 ( -0.000 0.000 -0.225) 0.225 42.468 ( -0.000 0.000 -0.087) 0.087 43.372 ( -0.000 0.000 -2.885) 2.885 43.372 ( -0.000 0.000 -2.885) 2.885 43.898 ( -0.000 0.000 -2.652) 2.652 43.898 ( -0.000 0.000 -2.652) 2.652 45.812 ( 0.000 -0.000 9.252) 9.252 46.320 ( -0.000 0.000 -1.962) 1.962 ======================= Grid point 227 (61/65) ======================= q-point: ( 0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( -4.180 -2.413 7.578) 8.985 1.745 ( 6.611 3.817 8.075) 11.112 1.990 ( 11.789 6.806 7.467) 15.526 2.064 ( 7.731 4.463 2.801) 9.356 2.335 ( -7.481 -4.319 6.033) 10.537 2.880 ( -2.535 -1.464 6.534) 7.160 2.940 ( -0.377 -0.218 2.685) 2.720 3.135 ( -2.090 -1.207 -1.765) 2.990 3.263 ( 4.862 2.807 -1.009) 5.704 3.464 ( -9.744 -5.626 22.526) 25.180 3.796 ( 3.277 1.892 5.532) 6.702 4.192 ( -12.653 -7.305 3.618) 15.052 4.206 ( -4.032 -2.328 6.312) 7.844 4.350 ( 0.895 0.517 2.129) 2.366 4.417 ( 4.647 2.683 3.821) 6.587 4.509 ( -7.291 -4.210 -4.913) 9.748 4.583 ( -1.722 -0.994 3.501) 4.026 4.657 ( -0.824 -0.476 0.696) 1.179 4.713 ( -0.740 -0.427 -4.576) 4.655 4.789 ( 5.893 3.402 -6.077) 9.123 4.903 ( -15.132 -8.737 -3.053) 17.738 5.363 ( 2.683 1.549 4.463) 5.433 5.462 ( 6.463 3.731 -0.520) 7.481 5.478 ( -4.730 -2.731 2.055) 5.835 5.627 ( 4.748 2.741 2.193) 5.905 5.640 ( 4.114 2.375 -10.525) 11.547 5.839 ( 7.208 4.162 1.725) 8.500 5.856 ( 4.125 2.382 -6.932) 8.411 7.057 ( 0.687 0.397 -6.227) 6.277 7.481 ( -1.806 -1.043 -5.686) 6.056 8.304 ( -0.581 -0.336 -0.138) 0.685 8.322 ( 0.120 0.069 -0.912) 0.923 8.396 ( 0.224 0.129 -0.529) 0.589 8.404 ( -0.498 -0.288 -1.281) 1.404 8.616 ( -2.281 -1.317 2.281) 3.484 8.857 ( -2.254 -1.302 -0.394) 2.633 8.871 ( 0.241 0.139 0.921) 0.962 9.583 ( -8.687 -5.015 -2.734) 10.397 9.682 ( -2.207 -1.274 -0.735) 2.652 11.113 ( 2.491 1.438 -0.034) 2.877 11.235 ( 11.072 6.392 -0.803) 12.810 12.485 ( -1.361 -0.786 0.531) 1.659 15.399 ( -0.279 -0.161 1.573) 1.605 16.557 ( 0.122 0.071 -0.002) 0.141 16.564 ( -0.004 -0.002 -1.020) 1.020 19.200 ( 0.462 0.267 -0.621) 0.819 19.894 ( -0.537 -0.310 1.180) 1.333 19.910 ( 0.169 0.097 0.223) 0.296 24.908 ( -0.918 -0.530 2.366) 2.593 24.945 ( -0.265 -0.153 0.800) 0.856 25.029 ( -0.059 -0.034 0.259) 0.268 25.074 ( 0.996 0.575 -1.073) 1.573 25.239 ( 0.252 0.145 0.881) 0.928 25.561 ( -1.100 -0.635 -1.009) 1.623 40.072 ( 0.362 0.209 2.279) 2.317 40.077 ( -0.790 -0.456 0.587) 1.085 40.423 ( 0.240 0.139 0.082) 0.289 40.442 ( -0.671 -0.388 0.013) 0.775 40.550 ( 3.657 2.112 -2.041) 4.691 42.461 ( -0.559 -0.323 -0.092) 0.652 43.333 ( -0.012 -0.007 -0.356) 0.356 43.384 ( 1.423 0.822 -3.675) 4.026 43.897 ( 1.279 0.738 -2.351) 2.776 43.909 ( 3.105 1.793 -1.269) 3.804 45.837 ( -4.272 -2.467 6.694) 8.316 46.222 ( -7.541 -4.354 -0.808) 8.745 ======================= Grid point 228 (62/65) ======================= q-point: ( 0.62 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -0.551 -0.318 4.783) 4.825 1.943 ( 3.569 2.060 7.765) 8.791 2.179 ( -4.896 -2.827 -6.228) 8.411 2.267 ( 7.755 4.477 4.656) 10.092 2.334 ( 14.494 8.368 6.023) 17.787 2.884 ( -0.081 -0.047 2.146) 2.148 2.898 ( -3.941 -2.275 -2.349) 5.121 3.081 ( -2.943 -1.699 1.061) 3.560 3.274 ( -3.832 -2.212 -4.733) 6.479 3.474 ( -7.352 -4.245 22.083) 23.659 3.773 ( -2.326 -1.343 -8.915) 9.311 3.886 ( -18.084 -10.441 3.449) 21.164 4.174 ( -4.265 -2.463 1.940) 5.294 4.320 ( -7.430 -4.290 -0.842) 8.621 4.369 ( -0.329 -0.190 -0.148) 0.408 4.502 ( -12.273 -7.086 -0.856) 14.197 4.531 ( 0.500 0.289 -0.190) 0.608 4.573 ( -2.058 -1.188 3.506) 4.236 4.620 ( 1.388 0.801 -6.175) 6.379 4.737 ( -1.294 -0.747 13.087) 13.172 4.879 ( 6.506 3.756 -4.524) 8.769 5.329 ( -6.986 -4.033 4.099) 9.049 5.479 ( 2.512 1.450 -0.311) 2.917 5.591 ( 3.922 2.264 1.129) 4.667 5.637 ( 6.578 3.798 -14.381) 16.264 5.815 ( 7.807 4.507 5.494) 10.557 5.887 ( 3.642 2.103 -5.108) 6.617 6.048 ( 9.220 5.323 1.941) 10.822 7.038 ( 1.252 0.723 -2.765) 3.120 7.417 ( -1.120 -0.647 -2.098) 2.465 8.290 ( -0.865 -0.499 0.291) 1.040 8.317 ( 0.480 0.277 -0.527) 0.765 8.373 ( -0.954 -0.551 -1.436) 1.810 8.393 ( -0.306 -0.177 -0.924) 0.989 8.577 ( -2.858 -1.650 2.610) 4.207 8.784 ( -3.601 -2.079 -1.546) 4.437 8.887 ( 0.288 0.166 0.277) 0.432 9.362 ( -8.084 -4.667 -2.832) 9.754 9.653 ( -0.435 -0.251 -0.809) 0.953 11.189 ( 3.980 2.298 1.024) 4.708 11.472 ( 10.609 6.125 0.137) 12.251 12.451 ( -2.110 -1.218 0.411) 2.471 15.398 ( -0.761 -0.439 0.759) 1.161 16.549 ( -0.357 -0.206 -1.341) 1.403 16.569 ( 0.739 0.426 0.703) 1.105 19.210 ( 0.796 0.459 -0.274) 0.959 19.894 ( -0.478 -0.276 1.330) 1.440 19.907 ( -0.295 -0.170 -0.644) 0.729 24.913 ( -1.840 -1.062 -1.366) 2.525 24.914 ( -0.224 -0.129 1.911) 1.928 25.058 ( 1.196 0.690 1.974) 2.409 25.073 ( -0.676 -0.390 0.026) 0.781 25.254 ( 1.057 0.610 -0.989) 1.572 25.524 ( -1.614 -0.932 -0.448) 1.917 40.043 ( -2.076 -1.199 -0.952) 2.579 40.116 ( 1.791 1.034 2.563) 3.294 40.413 ( -2.551 -1.473 1.681) 3.392 40.446 ( 1.171 0.676 1.348) 1.909 40.625 ( 5.736 3.312 -4.668) 8.103 42.445 ( -0.721 -0.416 -0.107) 0.839 43.367 ( 2.353 1.358 2.356) 3.596 43.371 ( 0.779 0.450 -4.832) 4.915 43.911 ( 1.635 0.944 -1.856) 2.647 44.002 ( 5.871 3.390 0.688) 6.814 45.743 ( -8.396 -4.847 3.016) 10.153 46.020 ( -11.346 -6.551 1.358) 13.172 ======================= Grid point 235 (63/65) ======================= q-point: ( 0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 0.000 -4.007 2.005) 4.481 1.780 ( 0.000 7.408 6.231) 9.680 2.039 ( 0.000 13.435 4.087) 14.043 2.095 ( 0.000 12.015 0.495) 12.025 2.354 ( 0.000 -13.367 3.766) 13.887 2.920 ( 0.000 -3.290 3.758) 4.995 2.944 ( -0.000 -1.857 -0.013) 1.857 3.174 ( -0.000 -0.481 -2.715) 2.757 3.214 ( 0.000 3.134 2.503) 4.011 3.630 ( 0.000 -7.794 17.232) 18.912 3.819 ( -0.000 -0.582 -3.680) 3.726 4.231 ( 0.000 -12.153 2.746) 12.459 4.281 ( 0.000 -5.779 2.579) 6.328 4.316 ( 0.000 -4.284 7.820) 8.917 4.458 ( 0.000 3.300 5.155) 6.121 4.487 ( -0.000 -2.879 -7.071) 7.635 4.561 ( -0.000 -2.179 -0.891) 2.354 4.663 ( -0.000 -2.144 -3.682) 4.260 4.672 ( -0.000 5.663 -4.725) 7.376 4.736 ( -0.000 -2.283 -0.378) 2.314 5.018 ( -0.000 -7.005 -4.424) 8.285 5.322 ( 0.000 5.035 3.177) 5.954 5.399 ( 0.000 1.602 1.160) 1.978 5.530 ( -0.000 -4.692 -0.545) 4.724 5.563 ( -0.000 0.757 -1.260) 1.469 5.678 ( -0.000 10.725 -2.184) 10.945 5.760 ( 0.000 2.906 0.901) 3.043 5.879 ( -0.000 9.185 -1.238) 9.268 7.016 ( -0.000 1.264 -3.666) 3.878 7.440 ( -0.000 -1.570 -3.031) 3.414 8.309 ( 0.000 0.028 0.068) 0.074 8.314 ( -0.000 -0.085 -0.853) 0.857 8.379 ( 0.000 -1.580 0.620) 1.697 8.405 ( -0.000 0.181 -1.311) 1.324 8.637 ( 0.000 -1.525 0.963) 1.804 8.838 ( 0.000 -3.813 1.041) 3.952 8.888 ( -0.000 0.448 -0.375) 0.584 9.558 ( -0.000 -11.241 -1.024) 11.288 9.675 ( -0.000 -2.978 -0.216) 2.986 11.126 ( -0.000 3.840 -1.053) 3.982 11.222 ( 0.000 13.114 0.128) 13.115 12.489 ( 0.000 -1.499 0.268) 1.523 15.409 ( 0.000 -0.341 0.794) 0.864 16.547 ( 0.000 -0.749 0.248) 0.789 16.566 ( -0.000 0.805 -0.740) 1.094 19.196 ( -0.000 0.558 -0.318) 0.642 19.902 ( 0.000 -0.490 0.831) 0.965 19.911 ( -0.000 0.057 -0.126) 0.138 24.920 ( 0.000 -1.883 2.096) 2.817 24.950 ( -0.000 -0.572 -0.505) 0.763 25.042 ( 0.000 1.408 0.976) 1.713 25.061 ( -0.000 1.579 -1.641) 2.278 25.242 ( 0.000 -0.570 0.759) 0.949 25.554 ( -0.000 -1.228 -0.575) 1.356 40.063 ( 0.000 -2.080 1.620) 2.637 40.107 ( -0.000 1.692 -0.203) 1.704 40.438 ( 0.000 1.824 0.236) 1.839 40.443 ( -0.000 1.505 -1.352) 2.024 40.518 ( 0.000 0.019 0.213) 0.214 42.460 ( -0.000 -0.679 -0.040) 0.680 43.320 ( 0.000 -1.116 1.117) 1.579 43.371 ( -0.000 2.366 -2.996) 3.818 43.872 ( -0.000 0.836 -0.468) 0.958 43.912 ( -0.000 4.698 -1.567) 4.952 45.882 ( 0.000 -5.314 3.739) 6.498 46.217 ( -0.000 -7.470 -0.915) 7.526 ======================= Grid point 236 (64/65) ======================= q-point: (-0.38 -0.50 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 0.779 1.350 0.000) 1.559 1.915 ( 4.191 7.259 0.000) 8.382 2.172 ( -6.786 -11.753 0.000) 13.572 2.257 ( 7.319 12.677 0.000) 14.639 2.285 ( 7.284 12.617 0.000) 14.568 2.892 ( -1.945 -3.369 0.000) 3.890 2.908 ( -1.651 -2.860 -0.000) 3.303 3.128 ( -1.170 -2.026 0.000) 2.339 3.247 ( -1.679 -2.909 0.000) 3.359 3.600 ( -6.184 -10.710 0.000) 12.367 3.768 ( 0.961 1.664 0.000) 1.921 4.016 ( -9.354 -16.202 0.000) 18.709 4.174 ( -4.687 -8.118 0.000) 9.374 4.353 ( -1.847 -3.199 0.000) 3.694 4.385 ( -2.343 -4.057 0.000) 4.685 4.478 ( -5.076 -8.792 0.000) 10.152 4.568 ( 0.905 1.567 -0.000) 1.809 4.586 ( 2.195 3.801 0.000) 4.389 4.669 ( -0.747 -1.294 0.000) 1.494 4.778 ( 2.389 4.138 0.000) 4.778 4.881 ( -0.875 -1.515 0.000) 1.749 5.385 ( -3.758 -6.510 0.000) 7.517 5.449 ( 0.866 1.501 0.000) 1.733 5.483 ( 3.538 6.128 0.000) 7.076 5.641 ( 2.353 4.076 0.000) 4.707 5.702 ( 2.015 3.490 0.000) 4.030 5.911 ( 5.360 9.284 0.000) 10.720 5.985 ( 4.296 7.441 0.000) 8.592 7.020 ( 0.870 1.506 0.000) 1.739 7.411 ( -0.720 -1.247 0.000) 1.440 8.297 ( -0.704 -1.219 0.000) 1.408 8.312 ( 0.255 0.441 0.000) 0.509 8.374 ( -0.236 -0.409 0.000) 0.472 8.392 ( -0.292 -0.507 0.000) 0.585 8.610 ( -1.238 -2.144 0.000) 2.475 8.783 ( -2.615 -4.528 0.000) 5.229 8.899 ( 0.585 1.012 0.000) 1.169 9.387 ( -6.370 -11.032 0.000) 12.739 9.652 ( -0.472 -0.818 0.000) 0.945 11.182 ( 2.779 4.814 0.000) 5.559 11.404 ( 6.578 11.394 0.000) 13.156 12.464 ( -1.138 -1.971 0.000) 2.276 15.405 ( -0.354 -0.613 0.000) 0.707 16.542 ( -0.324 -0.561 0.000) 0.647 16.571 ( 0.455 0.788 0.000) 0.910 19.205 ( 0.430 0.746 0.000) 0.861 19.901 ( -0.296 -0.513 -0.000) 0.593 19.906 ( -0.094 -0.163 0.000) 0.189 24.918 ( -0.702 -1.215 0.000) 1.403 24.923 ( -0.626 -1.084 0.000) 1.252 25.057 ( 0.156 0.270 -0.000) 0.312 25.079 ( 0.943 1.634 0.000) 1.887 25.243 ( 0.062 0.107 0.000) 0.123 25.531 ( -0.896 -1.551 0.000) 1.791 40.050 ( -0.970 -1.680 0.000) 1.940 40.117 ( 0.689 1.193 0.000) 1.378 40.418 ( -1.012 -1.753 0.000) 2.024 40.480 ( 1.369 2.370 0.000) 2.737 40.556 ( 2.056 3.561 0.000) 4.112 42.449 ( -0.439 -0.760 0.000) 0.878 43.337 ( 0.238 0.412 0.000) 0.476 43.373 ( 1.116 1.933 0.000) 2.232 43.895 ( 1.090 1.888 0.000) 2.180 43.973 ( 3.106 5.380 0.000) 6.213 45.802 ( -4.358 -7.548 0.000) 8.716 46.086 ( -5.716 -9.900 0.000) 11.432 ======================= Grid point 307 (65/65) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 2.54e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 0.000 -0.000 0.000) 0.000 1.734 ( 0.000 -0.000 0.000) 0.000 1.857 ( 0.000 -0.000 0.000) 0.000 1.998 ( 0.000 -0.000 0.000) 0.000 2.513 ( 0.000 -0.000 0.000) 0.000 2.961 ( 0.000 -0.000 0.000) 0.000 2.961 ( 0.000 -0.000 0.000) 0.000 3.166 ( 0.000 -0.000 0.000) 0.000 3.166 ( 0.000 -0.000 0.000) 0.000 3.804 ( 0.000 -0.000 0.000) 0.000 3.804 ( 0.000 -0.000 0.000) 0.000 4.375 ( 0.000 -0.000 0.000) 0.000 4.388 ( 0.000 -0.000 0.000) 0.000 4.426 ( -0.000 0.000 -0.000) 0.000 4.426 ( -0.000 0.000 -0.000) 0.000 4.482 ( 0.000 -0.000 0.000) 0.000 4.482 ( 0.000 -0.000 0.000) 0.000 4.533 ( 0.000 -0.000 0.000) 0.000 4.768 ( 0.000 -0.000 0.000) 0.000 4.768 ( 0.000 -0.000 0.000) 0.000 5.165 ( 0.000 -0.000 0.000) 0.000 5.274 ( 0.000 -0.000 0.000) 0.000 5.274 ( 0.000 -0.000 0.000) 0.000 5.555 ( 0.000 -0.000 0.000) 0.000 5.555 ( 0.000 -0.000 0.000) 0.000 5.635 ( 0.000 -0.000 0.000) 0.000 5.737 ( 0.000 -0.000 0.000) 0.000 5.737 ( 0.000 -0.000 0.000) 0.000 6.988 ( 0.000 -0.000 0.000) 0.000 7.438 ( 0.000 -0.000 0.000) 0.000 8.311 ( 0.000 -0.000 0.000) 0.000 8.311 ( 0.000 -0.000 0.000) 0.000 8.397 ( 0.000 -0.000 0.000) 0.000 8.397 ( 0.000 -0.000 0.000) 0.000 8.658 ( 0.000 -0.000 0.000) 0.000 8.879 ( 0.000 -0.000 0.000) 0.000 8.879 ( 0.000 -0.000 0.000) 0.000 9.631 ( 0.000 -0.000 0.000) 0.000 9.747 ( 0.000 -0.000 0.000) 0.000 11.084 ( 0.000 -0.000 0.000) 0.000 11.084 ( 0.000 -0.000 0.000) 0.000 12.504 ( 0.000 -0.000 0.000) 0.000 15.416 ( 0.000 -0.000 0.000) 0.000 16.555 ( 0.000 -0.000 0.000) 0.000 16.555 ( 0.000 -0.000 0.000) 0.000 19.190 ( 0.000 -0.000 0.000) 0.000 19.910 ( 0.000 -0.000 0.000) 0.000 19.910 ( 0.000 -0.000 0.000) 0.000 24.955 ( 0.000 -0.000 0.000) 0.000 24.955 ( 0.000 -0.000 0.000) 0.000 25.032 ( 0.000 -0.000 0.000) 0.000 25.032 ( 0.000 -0.000 0.000) 0.000 25.250 ( 0.000 -0.000 0.000) 0.000 25.563 ( 0.000 -0.000 0.000) 0.000 40.091 ( 0.000 -0.000 0.000) 0.000 40.091 ( 0.000 -0.000 0.000) 0.000 40.421 ( 0.000 -0.000 0.000) 0.000 40.421 ( 0.000 -0.000 0.000) 0.000 40.519 ( 0.000 -0.000 0.000) 0.000 42.466 ( 0.000 -0.000 0.000) 0.000 43.336 ( 0.000 -0.000 0.000) 0.000 43.336 ( 0.000 -0.000 0.000) 0.000 43.861 ( 0.000 -0.000 0.000) 0.000 43.861 ( 0.000 -0.000 0.000) 0.000 45.949 ( 0.000 -0.000 0.000) 0.000 46.281 ( 0.000 -0.000 0.000) 0.000 =================== 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 3/33792 10.0 58.372 58.372 57.152 0.000 -0.000 -0.000 3/33792 20.0 16.104 16.104 18.027 0.000 -0.000 -0.000 3/33792 30.0 8.580 8.580 9.227 0.000 -0.000 -0.000 3/33792 40.0 5.531 5.531 5.825 0.000 -0.000 -0.000 3/33792 50.0 4.005 4.005 4.178 0.000 -0.000 -0.000 3/33792 60.0 3.127 3.127 3.247 0.000 -0.000 -0.000 3/33792 70.0 2.565 2.565 2.658 0.000 -0.000 -0.000 3/33792 80.0 2.178 2.178 2.254 0.000 -0.000 -0.000 3/33792 90.0 1.896 1.896 1.960 0.000 -0.000 -0.000 3/33792 100.0 1.680 1.680 1.735 0.000 -0.000 -0.000 3/33792 110.0 1.511 1.511 1.559 0.000 -0.000 -0.000 3/33792 120.0 1.374 1.374 1.416 0.000 -0.000 -0.000 3/33792 130.0 1.261 1.261 1.297 0.000 -0.000 -0.000 3/33792 140.0 1.166 1.166 1.198 0.000 -0.000 -0.000 3/33792 150.0 1.085 1.085 1.113 0.000 -0.000 -0.000 3/33792 160.0 1.015 1.015 1.040 0.000 -0.000 -0.000 3/33792 170.0 0.954 0.954 0.977 0.000 -0.000 -0.000 3/33792 180.0 0.900 0.900 0.921 0.000 -0.000 -0.000 3/33792 190.0 0.853 0.853 0.871 0.000 -0.000 -0.000 3/33792 200.0 0.811 0.811 0.827 0.000 -0.000 -0.000 3/33792 210.0 0.773 0.773 0.788 0.000 -0.000 -0.000 3/33792 220.0 0.739 0.739 0.752 0.000 -0.000 -0.000 3/33792 230.0 0.708 0.708 0.720 0.000 -0.000 -0.000 3/33792 240.0 0.680 0.680 0.691 0.000 -0.000 -0.000 3/33792 250.0 0.655 0.655 0.665 0.000 -0.000 -0.000 3/33792 260.0 0.632 0.632 0.641 0.000 -0.000 -0.000 3/33792 270.0 0.610 0.610 0.619 0.000 -0.000 -0.000 3/33792 280.0 0.591 0.591 0.599 0.000 -0.000 -0.000 3/33792 290.0 0.573 0.573 0.581 0.000 -0.000 -0.000 3/33792 300.0 0.556 0.556 0.564 0.000 -0.000 -0.000 3/33792 310.0 0.541 0.541 0.548 0.000 -0.000 -0.000 3/33792 320.0 0.527 0.527 0.534 0.000 -0.000 -0.000 3/33792 330.0 0.513 0.513 0.521 0.000 -0.000 -0.000 3/33792 340.0 0.501 0.501 0.508 0.000 -0.000 -0.000 3/33792 350.0 0.489 0.489 0.497 0.000 -0.000 -0.000 3/33792 360.0 0.478 0.478 0.486 0.000 -0.000 -0.000 3/33792 370.0 0.468 0.468 0.476 0.000 -0.000 -0.000 3/33792 380.0 0.459 0.459 0.467 0.000 -0.000 -0.000 3/33792 390.0 0.450 0.450 0.458 0.000 -0.000 -0.000 3/33792 400.0 0.441 0.441 0.449 0.000 -0.000 -0.000 3/33792 410.0 0.433 0.433 0.441 0.000 -0.000 -0.000 3/33792 420.0 0.425 0.425 0.434 0.000 -0.000 -0.000 3/33792 430.0 0.418 0.418 0.427 0.000 -0.000 -0.000 3/33792 440.0 0.411 0.411 0.420 0.000 -0.000 -0.000 3/33792 450.0 0.404 0.404 0.414 0.000 -0.000 -0.000 3/33792 460.0 0.398 0.398 0.408 0.000 -0.000 -0.000 3/33792 470.0 0.392 0.392 0.402 0.000 -0.000 -0.000 3/33792 480.0 0.386 0.386 0.396 0.000 -0.000 -0.000 3/33792 490.0 0.380 0.380 0.391 0.000 -0.000 -0.000 3/33792 500.0 0.375 0.375 0.386 0.000 -0.000 -0.000 3/33792 510.0 0.370 0.370 0.381 0.000 -0.000 -0.000 3/33792 520.0 0.365 0.365 0.376 0.000 -0.000 -0.000 3/33792 530.0 0.360 0.360 0.371 0.000 -0.000 -0.000 3/33792 540.0 0.355 0.355 0.367 0.000 -0.000 -0.000 3/33792 550.0 0.351 0.351 0.363 0.000 -0.000 -0.000 3/33792 560.0 0.346 0.346 0.358 0.000 -0.000 -0.000 3/33792 570.0 0.342 0.342 0.354 0.000 -0.000 -0.000 3/33792 580.0 0.338 0.338 0.350 0.000 -0.000 -0.000 3/33792 590.0 0.334 0.334 0.347 0.000 -0.000 -0.000 3/33792 600.0 0.330 0.330 0.343 0.000 -0.000 -0.000 3/33792 610.0 0.326 0.326 0.339 0.000 -0.000 -0.000 3/33792 620.0 0.322 0.322 0.336 0.000 -0.000 -0.000 3/33792 630.0 0.319 0.319 0.332 0.000 -0.000 -0.000 3/33792 640.0 0.315 0.315 0.329 0.000 -0.000 -0.000 3/33792 650.0 0.312 0.312 0.325 0.000 -0.000 -0.000 3/33792 660.0 0.308 0.308 0.322 0.000 -0.000 -0.000 3/33792 670.0 0.305 0.305 0.319 0.000 -0.000 -0.000 3/33792 680.0 0.302 0.302 0.316 0.000 -0.000 -0.000 3/33792 690.0 0.299 0.299 0.313 0.000 -0.000 -0.000 3/33792 700.0 0.296 0.296 0.310 0.000 -0.000 -0.000 3/33792 710.0 0.293 0.293 0.307 0.000 -0.000 -0.000 3/33792 720.0 0.290 0.290 0.304 0.000 -0.000 -0.000 3/33792 730.0 0.287 0.287 0.301 0.000 -0.000 -0.000 3/33792 740.0 0.284 0.284 0.298 0.000 -0.000 -0.000 3/33792 750.0 0.281 0.281 0.296 0.000 -0.000 -0.000 3/33792 760.0 0.278 0.278 0.293 0.000 -0.000 -0.000 3/33792 770.0 0.276 0.276 0.290 0.000 -0.000 -0.000 3/33792 780.0 0.273 0.273 0.288 0.000 -0.000 -0.000 3/33792 790.0 0.270 0.270 0.285 0.000 -0.000 -0.000 3/33792 800.0 0.268 0.268 0.283 0.000 -0.000 -0.000 3/33792 810.0 0.265 0.265 0.280 0.000 -0.000 -0.000 3/33792 820.0 0.263 0.263 0.278 0.000 -0.000 -0.000 3/33792 830.0 0.261 0.261 0.275 0.000 -0.000 -0.000 3/33792 840.0 0.258 0.258 0.273 0.000 -0.000 -0.000 3/33792 850.0 0.256 0.256 0.271 0.000 -0.000 -0.000 3/33792 860.0 0.254 0.254 0.268 0.000 -0.000 -0.000 3/33792 870.0 0.251 0.251 0.266 0.000 -0.000 -0.000 3/33792 880.0 0.249 0.249 0.264 0.000 -0.000 -0.000 3/33792 890.0 0.247 0.247 0.262 0.000 -0.000 -0.000 3/33792 900.0 0.245 0.245 0.260 0.000 -0.000 -0.000 3/33792 910.0 0.243 0.243 0.258 0.000 -0.000 -0.000 3/33792 920.0 0.241 0.241 0.255 0.000 -0.000 -0.000 3/33792 930.0 0.239 0.239 0.253 0.000 -0.000 -0.000 3/33792 940.0 0.237 0.237 0.251 0.000 -0.000 -0.000 3/33792 950.0 0.235 0.235 0.249 0.000 -0.000 -0.000 3/33792 960.0 0.233 0.233 0.247 0.000 -0.000 -0.000 3/33792 970.0 0.231 0.231 0.245 0.000 -0.000 -0.000 3/33792 980.0 0.229 0.229 0.244 0.000 -0.000 -0.000 3/33792 990.0 0.227 0.227 0.242 0.000 -0.000 -0.000 3/33792 1000.0 0.225 0.225 0.240 0.000 -0.000 -0.000 3/33792 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:05:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|