----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:21:48]------------------------- 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: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.762102970120087 0.000000000000000 0.000000000000000 b 0.000000000000000 15.376934579999995 0.000000000000000 c -0.119100321956527 0.000000000000000 10.422020630384745 Atomic positions (fractional): *1 Ba 0.73539917334699 0.56031781506551 0.82310131216828 137.327 *2 Ba 0.26469432418525 0.71995742024690 0.54837756490142 137.327 3 Ba 0.26460082665301 0.43968218493449 0.17689868783172 137.327 4 Ba 0.73530567581476 0.28004257975310 0.45162243509858 137.327 5 Ba 0.26460082665301 0.06031781506551 0.67689868783172 137.327 6 Ba 0.73530567581476 0.21995742024690 0.95162243509858 137.327 7 Ba 0.26469432418525 0.78004257975310 0.04837756490142 137.327 8 Ba 0.73539917334699 0.93968218493449 0.32310131216828 137.327 *9 Er 0.78097622132581 0.62738059899764 0.28123310694594 167.259 10 Er 0.78097622132581 0.87261940100236 0.78123310694594 167.259 11 Er 0.21902377867419 0.12738059899764 0.21876689305406 167.259 12 Er 0.21902377867419 0.37261940100236 0.71876689305406 167.259 *13 Cl 0.99921863264937 0.72790138284551 0.79494553027900 35.453 *14 Cl 0.99933098334493 0.39572629361641 0.92829567469324 35.453 *15 Cl 0.12344502395873 0.93002442624517 0.87787290816948 35.453 *16 Cl 0.29501748914851 0.13871552400215 0.97222763228335 35.453 *17 Cl 0.48775363922466 0.25766012507305 0.19881924383249 35.453 18 Cl 0.51224636077534 0.75766012507305 0.30118075616751 35.453 *19 Cl 0.70316367418216 0.46001213373856 0.28770676831164 35.453 *20 Cl 0.51372427924223 0.89479676520724 0.58571351947206 35.453 21 Cl 0.29683632581784 0.96001213373856 0.21229323168836 35.453 22 Cl 0.00078136735063 0.27209861715449 0.20505446972100 35.453 23 Cl 0.29501748914851 0.36128447599785 0.47222763228335 35.453 24 Cl 0.70498251085149 0.63871552400215 0.52777236771665 35.453 25 Cl 0.48627572075777 0.10520323479276 0.41428648052794 35.453 26 Cl 0.99921863264937 0.77209861715449 0.29494553027900 35.453 27 Cl 0.12344502395873 0.56997557375483 0.37787290816948 35.453 28 Cl 0.00066901665507 0.89572629361641 0.57170432530676 35.453 29 Cl 0.70316367418216 0.03998786626144 0.78770676831164 35.453 30 Cl 0.87655497604127 0.43002442624517 0.62212709183052 35.453 31 Cl 0.00066901665507 0.60427370638359 0.07170432530676 35.453 32 Cl 0.70498251085149 0.86128447599785 0.02777236771665 35.453 33 Cl 0.51372427924223 0.60520323479276 0.08571351947206 35.453 34 Cl 0.51224636077534 0.74233987492695 0.80118075616751 35.453 35 Cl 0.29683632581784 0.53998786626144 0.71229323168836 35.453 36 Cl 0.99933098334493 0.10427370638359 0.42829567469324 35.453 37 Cl 0.48627572075777 0.39479676520724 0.91428648052794 35.453 38 Cl 0.87655497604127 0.06997557375483 0.12212709183052 35.453 39 Cl 0.00078136735063 0.22790138284551 0.70505446972100 35.453 40 Cl 0.48775363922466 0.24233987492695 0.69881924383249 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.762102970120087 0.000000000000000 0.000000000000000 b 0.000000000000000 15.376934579999995 0.000000000000000 c -0.119100321956527 0.000000000000000 10.422020630384745 Atomic positions (fractional): *1 Ba 0.73539917334699 0.56031781506551 0.82310131216828 137.327 > 1 *2 Ba 0.26469432418525 0.71995742024690 0.54837756490142 137.327 > 2 3 Ba 0.26460082665301 0.43968218493449 0.17689868783172 137.327 > 3 4 Ba 0.73530567581476 0.28004257975310 0.45162243509858 137.327 > 4 5 Ba 0.26460082665301 0.06031781506551 0.67689868783172 137.327 > 5 6 Ba 0.73530567581476 0.21995742024690 0.95162243509858 137.327 > 6 7 Ba 0.26469432418525 0.78004257975310 0.04837756490142 137.327 > 7 8 Ba 0.73539917334699 0.93968218493449 0.32310131216828 137.327 > 8 *9 Er 0.78097622132581 0.62738059899764 0.28123310694594 167.259 > 9 10 Er 0.78097622132581 0.87261940100236 0.78123310694594 167.259 > 10 11 Er 0.21902377867419 0.12738059899764 0.21876689305406 167.259 > 11 12 Er 0.21902377867419 0.37261940100236 0.71876689305406 167.259 > 12 *13 Cl 0.99921863264937 0.72790138284551 0.79494553027900 35.453 > 13 *14 Cl 0.99933098334493 0.39572629361641 0.92829567469324 35.453 > 14 *15 Cl 0.12344502395873 0.93002442624517 0.87787290816948 35.453 > 15 *16 Cl 0.29501748914851 0.13871552400215 0.97222763228335 35.453 > 16 *17 Cl 0.48775363922466 0.25766012507305 0.19881924383249 35.453 > 17 18 Cl 0.51224636077534 0.75766012507305 0.30118075616751 35.453 > 18 *19 Cl 0.70316367418216 0.46001213373856 0.28770676831164 35.453 > 19 *20 Cl 0.51372427924223 0.89479676520724 0.58571351947206 35.453 > 20 21 Cl 0.29683632581784 0.96001213373856 0.21229323168836 35.453 > 21 22 Cl 0.00078136735063 0.27209861715449 0.20505446972100 35.453 > 22 23 Cl 0.29501748914851 0.36128447599785 0.47222763228335 35.453 > 23 24 Cl 0.70498251085149 0.63871552400215 0.52777236771665 35.453 > 24 25 Cl 0.48627572075777 0.10520323479276 0.41428648052794 35.453 > 25 26 Cl 0.99921863264937 0.77209861715449 0.29494553027900 35.453 > 26 27 Cl 0.12344502395873 0.56997557375483 0.37787290816948 35.453 > 27 28 Cl 0.00066901665507 0.89572629361641 0.57170432530676 35.453 > 28 29 Cl 0.70316367418216 0.03998786626144 0.78770676831164 35.453 > 29 30 Cl 0.87655497604127 0.43002442624517 0.62212709183052 35.453 > 30 31 Cl 0.00066901665507 0.60427370638359 0.07170432530676 35.453 > 31 32 Cl 0.70498251085149 0.86128447599785 0.02777236771665 35.453 > 32 33 Cl 0.51372427924223 0.60520323479276 0.08571351947206 35.453 > 33 34 Cl 0.51224636077534 0.74233987492695 0.80118075616751 35.453 > 34 35 Cl 0.29683632581784 0.53998786626144 0.71229323168836 35.453 > 35 36 Cl 0.99933098334493 0.10427370638359 0.42829567469324 35.453 > 36 37 Cl 0.48627572075777 0.39479676520724 0.91428648052794 35.453 > 37 38 Cl 0.87655497604127 0.06997557375483 0.12212709183052 35.453 > 38 39 Cl 0.00078136735063 0.22790138284551 0.70505446972100 35.453 > 39 40 Cl 0.48775363922466 0.24233987492695 0.69881924383249 35.453 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.524205940240174 0.000000000000000 0.000000000000000 b 0.000000000000000 15.376934579999995 0.000000000000000 c -0.119100321956527 0.000000000000000 10.422020630384745 Atomic positions (fractional): *1 Ba 0.36769958667350 0.56031781506551 0.82310131216828 137.327 > 1 2 Ba 0.86769958667350 0.56031781506551 0.82310131216828 137.327 > 1 *3 Ba 0.13234716209262 0.71995742024690 0.54837756490142 137.327 > 2 4 Ba 0.63234716209262 0.71995742024690 0.54837756490142 137.327 > 2 5 Ba 0.13230041332650 0.43968218493449 0.17689868783172 137.327 > 3 6 Ba 0.63230041332650 0.43968218493449 0.17689868783172 137.327 > 3 7 Ba 0.36765283790738 0.28004257975310 0.45162243509858 137.327 > 4 8 Ba 0.86765283790738 0.28004257975310 0.45162243509858 137.327 > 4 9 Ba 0.13230041332650 0.06031781506551 0.67689868783172 137.327 > 5 10 Ba 0.63230041332650 0.06031781506551 0.67689868783172 137.327 > 5 11 Ba 0.36765283790738 0.21995742024690 0.95162243509858 137.327 > 6 12 Ba 0.86765283790738 0.21995742024690 0.95162243509858 137.327 > 6 13 Ba 0.13234716209262 0.78004257975310 0.04837756490142 137.327 > 7 14 Ba 0.63234716209262 0.78004257975310 0.04837756490142 137.327 > 7 15 Ba 0.36769958667350 0.93968218493449 0.32310131216828 137.327 > 8 16 Ba 0.86769958667350 0.93968218493449 0.32310131216828 137.327 > 8 *17 Er 0.39048811066291 0.62738059899764 0.28123310694594 167.259 > 9 18 Er 0.89048811066291 0.62738059899764 0.28123310694594 167.259 > 9 19 Er 0.39048811066291 0.87261940100236 0.78123310694594 167.259 > 10 20 Er 0.89048811066291 0.87261940100236 0.78123310694594 167.259 > 10 21 Er 0.10951188933709 0.12738059899764 0.21876689305406 167.259 > 11 22 Er 0.60951188933709 0.12738059899764 0.21876689305406 167.259 > 11 23 Er 0.10951188933709 0.37261940100236 0.71876689305406 167.259 > 12 24 Er 0.60951188933709 0.37261940100236 0.71876689305406 167.259 > 12 *25 Cl 0.49960931632468 0.72790138284551 0.79494553027900 35.453 > 13 26 Cl 0.99960931632468 0.72790138284551 0.79494553027900 35.453 > 13 *27 Cl 0.49966549167246 0.39572629361641 0.92829567469324 35.453 > 14 28 Cl 0.99966549167246 0.39572629361641 0.92829567469324 35.453 > 14 *29 Cl 0.06172251197936 0.93002442624517 0.87787290816948 35.453 > 15 30 Cl 0.56172251197936 0.93002442624517 0.87787290816948 35.453 > 15 *31 Cl 0.14750874457426 0.13871552400215 0.97222763228335 35.453 > 16 32 Cl 0.64750874457426 0.13871552400215 0.97222763228335 35.453 > 16 *33 Cl 0.24387681961233 0.25766012507305 0.19881924383249 35.453 > 17 34 Cl 0.74387681961233 0.25766012507305 0.19881924383249 35.453 > 17 35 Cl 0.25612318038767 0.75766012507305 0.30118075616751 35.453 > 18 36 Cl 0.75612318038767 0.75766012507305 0.30118075616751 35.453 > 18 *37 Cl 0.35158183709108 0.46001213373856 0.28770676831164 35.453 > 19 38 Cl 0.85158183709108 0.46001213373856 0.28770676831164 35.453 > 19 *39 Cl 0.25686213962111 0.89479676520724 0.58571351947206 35.453 > 20 40 Cl 0.75686213962111 0.89479676520724 0.58571351947206 35.453 > 20 41 Cl 0.14841816290892 0.96001213373856 0.21229323168836 35.453 > 21 42 Cl 0.64841816290892 0.96001213373856 0.21229323168836 35.453 > 21 43 Cl 0.00039068367532 0.27209861715449 0.20505446972100 35.453 > 22 44 Cl 0.50039068367532 0.27209861715449 0.20505446972100 35.453 > 22 45 Cl 0.14750874457426 0.36128447599785 0.47222763228335 35.453 > 23 46 Cl 0.64750874457426 0.36128447599785 0.47222763228335 35.453 > 23 47 Cl 0.35249125542574 0.63871552400215 0.52777236771665 35.453 > 24 48 Cl 0.85249125542574 0.63871552400215 0.52777236771665 35.453 > 24 49 Cl 0.24313786037889 0.10520323479276 0.41428648052794 35.453 > 25 50 Cl 0.74313786037889 0.10520323479276 0.41428648052794 35.453 > 25 51 Cl 0.49960931632468 0.77209861715449 0.29494553027900 35.453 > 26 52 Cl 0.99960931632468 0.77209861715449 0.29494553027900 35.453 > 26 53 Cl 0.06172251197936 0.56997557375483 0.37787290816948 35.453 > 27 54 Cl 0.56172251197936 0.56997557375483 0.37787290816948 35.453 > 27 55 Cl 0.00033450832754 0.89572629361641 0.57170432530676 35.453 > 28 56 Cl 0.50033450832754 0.89572629361641 0.57170432530676 35.453 > 28 57 Cl 0.35158183709108 0.03998786626144 0.78770676831164 35.453 > 29 58 Cl 0.85158183709108 0.03998786626144 0.78770676831164 35.453 > 29 59 Cl 0.43827748802064 0.43002442624517 0.62212709183052 35.453 > 30 60 Cl 0.93827748802064 0.43002442624517 0.62212709183052 35.453 > 30 61 Cl 0.00033450832754 0.60427370638359 0.07170432530676 35.453 > 31 62 Cl 0.50033450832754 0.60427370638359 0.07170432530676 35.453 > 31 63 Cl 0.35249125542574 0.86128447599785 0.02777236771665 35.453 > 32 64 Cl 0.85249125542574 0.86128447599785 0.02777236771665 35.453 > 32 65 Cl 0.25686213962111 0.60520323479276 0.08571351947206 35.453 > 33 66 Cl 0.75686213962111 0.60520323479276 0.08571351947206 35.453 > 33 67 Cl 0.25612318038767 0.74233987492695 0.80118075616751 35.453 > 34 68 Cl 0.75612318038767 0.74233987492695 0.80118075616751 35.453 > 34 69 Cl 0.14841816290892 0.53998786626144 0.71229323168836 35.453 > 35 70 Cl 0.64841816290892 0.53998786626144 0.71229323168836 35.453 > 35 71 Cl 0.49966549167246 0.10427370638359 0.42829567469324 35.453 > 36 72 Cl 0.99966549167246 0.10427370638359 0.42829567469324 35.453 > 36 73 Cl 0.24313786037889 0.39479676520724 0.91428648052794 35.453 > 37 74 Cl 0.74313786037889 0.39479676520724 0.91428648052794 35.453 > 37 75 Cl 0.43827748802064 0.06997557375483 0.12212709183052 35.453 > 38 76 Cl 0.93827748802064 0.06997557375483 0.12212709183052 35.453 > 38 77 Cl 0.00039068367532 0.22790138284551 0.70505446972100 35.453 > 39 78 Cl 0.50039068367532 0.22790138284551 0.70505446972100 35.453 > 39 79 Cl 0.24387681961233 0.24233987492695 0.69881924383249 35.453 > 40 80 Cl 0.74387681961233 0.24233987492695 0.69881924383249 35.453 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3987110 0.0000000 0.0327609 0.0000000 3.4548413 0.0000000 0.0326686 0.0000000 3.4476270 -------------------------- Born effective charges -------------------------- 1 Ba 2.6079027 -0.0490824 -0.0269141 0.0155105 2.9892231 0.1170116 0.0438334 0.0410539 2.7702593 2 Ba 2.8098904 0.0755998 0.0885361 0.0040896 2.6323153 0.1568706 0.0212489 0.2548312 2.9047751 3 Ba 2.6079027 -0.0490824 -0.0269141 0.0155105 2.9892231 0.1170116 0.0438334 0.0410539 2.7702593 4 Ba 2.8098904 0.0755998 0.0885361 0.0040896 2.6323153 0.1568706 0.0212489 0.2548312 2.9047751 5 Ba 2.6079027 0.0490824 -0.0269141 -0.0155105 2.9892231 -0.1170116 0.0438334 -0.0410539 2.7702593 6 Ba 2.8098904 -0.0755998 0.0885361 -0.0040896 2.6323153 -0.1568706 0.0212489 -0.2548312 2.9047751 7 Ba 2.8098904 -0.0755998 0.0885361 -0.0040896 2.6323153 -0.1568706 0.0212489 -0.2548312 2.9047751 8 Ba 2.6079027 0.0490824 -0.0269141 -0.0155105 2.9892231 -0.1170116 0.0438334 -0.0410539 2.7702593 9 Er 3.4766734 -0.0332124 0.0434501 -0.0772883 3.6303158 0.2117116 0.0495531 0.1383069 3.5767331 10 Er 3.4766734 0.0332124 0.0434501 0.0772883 3.6303158 -0.2117116 0.0495531 -0.1383069 3.5767331 11 Er 3.4766734 0.0332124 0.0434501 0.0772883 3.6303158 -0.2117116 0.0495531 -0.1383069 3.5767331 12 Er 3.4766734 -0.0332124 0.0434501 -0.0772883 3.6303158 0.2117116 0.0495531 0.1383069 3.5767331 13 Cl -1.2590064 0.1505083 0.0537644 0.2102098 -1.5618102 -0.0038583 0.0380347 0.0022849 -1.1376178 14 Cl -1.2337724 -0.0160771 0.1617503 -0.0045655 -1.1173449 -0.0608854 0.2157285 -0.0740963 -1.5378913 15 Cl -1.4715695 -0.2101394 -0.2622137 -0.2490201 -1.2022812 0.3395883 -0.2670537 0.3263461 -1.1303486 16 Cl -1.1448778 -0.1297187 0.2490810 -0.1429338 -0.7814431 -0.0197421 0.2388286 -0.0149167 -2.0150591 17 Cl -1.3271971 -0.2402796 0.0379475 -0.2580332 -1.3935086 -0.0171029 0.0212113 -0.0676565 -1.2196795 18 Cl -1.3271971 0.2402796 0.0379475 0.2580332 -1.3935086 0.0171029 0.0212113 0.0676565 -1.2196795 19 Cl -1.1726442 -0.2882410 -0.1221188 -0.2395627 -2.0001541 0.1758510 -0.1335312 0.1994714 -0.8026125 20 Cl -1.2853992 0.0500850 -0.2232827 0.0045824 -1.1953120 0.0087748 -0.2278536 0.0077193 -1.4085587 21 Cl -1.1726442 0.2882410 -0.1221188 0.2395627 -2.0001541 -0.1758510 -0.1335312 -0.1994714 -0.8026125 22 Cl -1.2590064 0.1505083 0.0537644 0.2102098 -1.5618102 -0.0038583 0.0380347 0.0022849 -1.1376178 23 Cl -1.1448778 0.1297187 0.2490810 0.1429338 -0.7814431 0.0197421 0.2388286 0.0149167 -2.0150591 24 Cl -1.1448778 0.1297187 0.2490810 0.1429338 -0.7814431 0.0197421 0.2388286 0.0149167 -2.0150591 25 Cl -1.2853992 0.0500850 -0.2232827 0.0045824 -1.1953120 0.0087748 -0.2278536 0.0077193 -1.4085587 26 Cl -1.2590064 -0.1505083 0.0537644 -0.2102098 -1.5618102 0.0038583 0.0380347 -0.0022849 -1.1376178 27 Cl -1.4715695 0.2101394 -0.2622137 0.2490201 -1.2022812 -0.3395883 -0.2670537 -0.3263461 -1.1303486 28 Cl -1.2337724 0.0160771 0.1617503 0.0045655 -1.1173449 0.0608854 0.2157285 0.0740963 -1.5378913 29 Cl -1.1726442 0.2882410 -0.1221188 0.2395627 -2.0001541 -0.1758510 -0.1335312 -0.1994714 -0.8026125 30 Cl -1.4715695 0.2101394 -0.2622137 0.2490201 -1.2022812 -0.3395883 -0.2670537 -0.3263461 -1.1303486 31 Cl -1.2337724 -0.0160771 0.1617503 -0.0045655 -1.1173449 -0.0608854 0.2157285 -0.0740963 -1.5378913 32 Cl -1.1448778 -0.1297187 0.2490810 -0.1429338 -0.7814431 -0.0197421 0.2388286 -0.0149167 -2.0150591 33 Cl -1.2853992 -0.0500850 -0.2232827 -0.0045824 -1.1953120 -0.0087748 -0.2278536 -0.0077193 -1.4085587 34 Cl -1.3271971 -0.2402796 0.0379475 -0.2580332 -1.3935086 -0.0171029 0.0212113 -0.0676565 -1.2196795 35 Cl -1.1726442 -0.2882410 -0.1221188 -0.2395627 -2.0001541 0.1758510 -0.1335312 0.1994714 -0.8026125 36 Cl -1.2337724 0.0160771 0.1617503 0.0045655 -1.1173449 0.0608854 0.2157285 0.0740963 -1.5378913 37 Cl -1.2853992 -0.0500850 -0.2232827 -0.0045824 -1.1953120 -0.0087748 -0.2278536 -0.0077193 -1.4085587 38 Cl -1.4715695 -0.2101394 -0.2622137 -0.2490201 -1.2022812 0.3395883 -0.2670537 0.3263461 -1.1303486 39 Cl -1.2590064 -0.1505083 0.0537644 -0.2102098 -1.5618102 0.0038583 0.0380347 -0.0022849 -1.1376178 40 Cl -1.3271971 0.2402796 0.0379475 0.2580332 -1.3935086 0.0171029 0.0212113 0.0676565 -1.2196795 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3720 Number of blocks in projector: 3720 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 39 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 284 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 39 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 284 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 800 / 800 (1) 287 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 440 Use standard eigh solver. Tree of FC basis block matrices: - (3720, 3631), data: False |-- (440, 430), data: True |-- (440, 430), data: True |-- (440, 430), data: True |-- (800, 781), data: False |-- (800, 13), data: (800, 32) @ (32, 13) |-- (300, 287), data: True |-- (500, 481), data: False |-- (500, 17), data: (500, 36) @ (36, 17) |-- (250, 233), data: True |-- (250, 231), data: True |-- (800, 780), data: False |-- (800, 16), data: (800, 36) @ (36, 16) |-- (300, 284), data: True |-- (500, 480), data: False |-- (500, 19), data: (500, 39) @ (39, 19) |-- (250, 231), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 16), data: (800, 36) @ (36, 16) |-- (300, 284), data: True |-- (500, 480), data: False |-- (500, 19), data: (500, 39) @ (39, 19) |-- (250, 231), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1200 - Time: 0.756 Solver_block: 200 / 1200 - Time: 0.651 Solver_block: 300 / 1200 - Time: 0.646 Solver_block: 400 / 1200 - Time: 0.658 Solver_block: 500 / 1200 - Time: 0.647 Solver_block: 600 / 1200 - Time: 0.653 Solver_block: 700 / 1200 - Time: 0.643 Solver_block: 800 / 1200 - Time: 0.653 Solver_block: 900 / 1200 - Time: 0.642 Solver_block: 1000 / 1200 - Time: 0.656 Solver_block: 1100 / 1200 - Time: 0.655 Solver_block: 1200 / 1200 - Time: 0.651 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.089 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3720 Number of blocks in projector: 3720 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 39 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 284 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 39 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 284 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 800 / 800 (1) 287 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 440 Use standard eigh solver. Tree of FC basis block matrices: - (3720, 3631), data: False |-- (440, 430), data: True |-- (440, 430), data: True |-- (440, 430), data: True |-- (800, 781), data: False |-- (800, 13), data: (800, 32) @ (32, 13) |-- (300, 287), data: True |-- (500, 481), data: False |-- (500, 17), data: (500, 36) @ (36, 17) |-- (250, 233), data: True |-- (250, 231), data: True |-- (800, 780), data: False |-- (800, 16), data: (800, 36) @ (36, 16) |-- (300, 284), data: True |-- (500, 480), data: False |-- (500, 19), data: (500, 39) @ (39, 19) |-- (250, 231), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 16), data: (800, 36) @ (36, 16) |-- (300, 284), data: True |-- (500, 480), data: False |-- (500, 19), data: (500, 39) @ (39, 19) |-- (250, 231), data: True |-- (250, 230), 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 21:22:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:22:34]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.762102970120087 0.000000000000000 0.000000000000000 b 0.000000000000000 15.376934579999995 0.000000000000000 c -0.119100321956527 0.000000000000000 10.422020630384745 Atomic positions (fractional): 1 Ba 0.73539917334699 0.56031781506551 0.82310131216828 137.327 2 Ba 0.26469432418525 0.71995742024690 0.54837756490142 137.327 3 Ba 0.26460082665301 0.43968218493449 0.17689868783172 137.327 4 Ba 0.73530567581476 0.28004257975310 0.45162243509858 137.327 5 Ba 0.26460082665301 0.06031781506551 0.67689868783172 137.327 6 Ba 0.73530567581476 0.21995742024690 0.95162243509858 137.327 7 Ba 0.26469432418525 0.78004257975310 0.04837756490142 137.327 8 Ba 0.73539917334699 0.93968218493449 0.32310131216828 137.327 9 Er 0.78097622132581 0.62738059899764 0.28123310694594 167.259 10 Er 0.78097622132581 0.87261940100236 0.78123310694594 167.259 11 Er 0.21902377867419 0.12738059899764 0.21876689305406 167.259 12 Er 0.21902377867419 0.37261940100236 0.71876689305406 167.259 13 Cl 0.99921863264937 0.72790138284551 0.79494553027900 35.453 14 Cl 0.99933098334493 0.39572629361641 0.92829567469324 35.453 15 Cl 0.12344502395873 0.93002442624517 0.87787290816948 35.453 16 Cl 0.29501748914851 0.13871552400215 0.97222763228335 35.453 17 Cl 0.48775363922466 0.25766012507305 0.19881924383249 35.453 18 Cl 0.51224636077534 0.75766012507305 0.30118075616751 35.453 19 Cl 0.70316367418216 0.46001213373856 0.28770676831164 35.453 20 Cl 0.51372427924223 0.89479676520724 0.58571351947206 35.453 21 Cl 0.29683632581784 0.96001213373856 0.21229323168836 35.453 22 Cl 0.00078136735063 0.27209861715449 0.20505446972100 35.453 23 Cl 0.29501748914851 0.36128447599785 0.47222763228335 35.453 24 Cl 0.70498251085149 0.63871552400215 0.52777236771665 35.453 25 Cl 0.48627572075777 0.10520323479276 0.41428648052794 35.453 26 Cl 0.99921863264937 0.77209861715449 0.29494553027900 35.453 27 Cl 0.12344502395873 0.56997557375483 0.37787290816948 35.453 28 Cl 0.00066901665507 0.89572629361641 0.57170432530676 35.453 29 Cl 0.70316367418216 0.03998786626144 0.78770676831164 35.453 30 Cl 0.87655497604127 0.43002442624517 0.62212709183052 35.453 31 Cl 0.00066901665507 0.60427370638359 0.07170432530676 35.453 32 Cl 0.70498251085149 0.86128447599785 0.02777236771665 35.453 33 Cl 0.51372427924223 0.60520323479276 0.08571351947206 35.453 34 Cl 0.51224636077534 0.74233987492695 0.80118075616751 35.453 35 Cl 0.29683632581784 0.53998786626144 0.71229323168836 35.453 36 Cl 0.99933098334493 0.10427370638359 0.42829567469324 35.453 37 Cl 0.48627572075777 0.39479676520724 0.91428648052794 35.453 38 Cl 0.87655497604127 0.06997557375483 0.12212709183052 35.453 39 Cl 0.00078136735063 0.22790138284551 0.70505446972100 35.453 40 Cl 0.48775363922466 0.24233987492695 0.69881924383249 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.524205940240174 0.000000000000000 0.000000000000000 b 0.000000000000000 15.376934579999995 0.000000000000000 c -0.119100321956527 0.000000000000000 10.422020630384745 Atomic positions (fractional): 1 Ba 0.36769958667350 0.56031781506551 0.82310131216828 137.327 > 1 2 Ba 0.86769958667350 0.56031781506551 0.82310131216828 137.327 > 1 3 Ba 0.13234716209262 0.71995742024690 0.54837756490142 137.327 > 3 4 Ba 0.63234716209262 0.71995742024690 0.54837756490142 137.327 > 3 5 Ba 0.13230041332650 0.43968218493449 0.17689868783172 137.327 > 5 6 Ba 0.63230041332650 0.43968218493449 0.17689868783172 137.327 > 5 7 Ba 0.36765283790738 0.28004257975310 0.45162243509858 137.327 > 7 8 Ba 0.86765283790738 0.28004257975310 0.45162243509858 137.327 > 7 9 Ba 0.13230041332650 0.06031781506551 0.67689868783172 137.327 > 9 10 Ba 0.63230041332650 0.06031781506551 0.67689868783172 137.327 > 9 11 Ba 0.36765283790738 0.21995742024690 0.95162243509858 137.327 > 11 12 Ba 0.86765283790738 0.21995742024690 0.95162243509858 137.327 > 11 13 Ba 0.13234716209262 0.78004257975310 0.04837756490142 137.327 > 13 14 Ba 0.63234716209262 0.78004257975310 0.04837756490142 137.327 > 13 15 Ba 0.36769958667350 0.93968218493449 0.32310131216828 137.327 > 15 16 Ba 0.86769958667350 0.93968218493449 0.32310131216828 137.327 > 15 17 Er 0.39048811066291 0.62738059899764 0.28123310694594 167.259 > 17 18 Er 0.89048811066291 0.62738059899764 0.28123310694594 167.259 > 17 19 Er 0.39048811066291 0.87261940100236 0.78123310694594 167.259 > 19 20 Er 0.89048811066291 0.87261940100236 0.78123310694594 167.259 > 19 21 Er 0.10951188933709 0.12738059899764 0.21876689305406 167.259 > 21 22 Er 0.60951188933709 0.12738059899764 0.21876689305406 167.259 > 21 23 Er 0.10951188933709 0.37261940100236 0.71876689305406 167.259 > 23 24 Er 0.60951188933709 0.37261940100236 0.71876689305406 167.259 > 23 25 Cl 0.49960931632468 0.72790138284551 0.79494553027900 35.453 > 25 26 Cl 0.99960931632468 0.72790138284551 0.79494553027900 35.453 > 25 27 Cl 0.49966549167246 0.39572629361641 0.92829567469324 35.453 > 27 28 Cl 0.99966549167246 0.39572629361641 0.92829567469324 35.453 > 27 29 Cl 0.06172251197936 0.93002442624517 0.87787290816948 35.453 > 29 30 Cl 0.56172251197936 0.93002442624517 0.87787290816948 35.453 > 29 31 Cl 0.14750874457426 0.13871552400215 0.97222763228335 35.453 > 31 32 Cl 0.64750874457426 0.13871552400215 0.97222763228335 35.453 > 31 33 Cl 0.24387681961233 0.25766012507305 0.19881924383249 35.453 > 33 34 Cl 0.74387681961233 0.25766012507305 0.19881924383249 35.453 > 33 35 Cl 0.25612318038767 0.75766012507305 0.30118075616751 35.453 > 35 36 Cl 0.75612318038767 0.75766012507305 0.30118075616751 35.453 > 35 37 Cl 0.35158183709108 0.46001213373856 0.28770676831164 35.453 > 37 38 Cl 0.85158183709108 0.46001213373856 0.28770676831164 35.453 > 37 39 Cl 0.25686213962111 0.89479676520724 0.58571351947206 35.453 > 39 40 Cl 0.75686213962111 0.89479676520724 0.58571351947206 35.453 > 39 41 Cl 0.14841816290892 0.96001213373856 0.21229323168836 35.453 > 41 42 Cl 0.64841816290892 0.96001213373856 0.21229323168836 35.453 > 41 43 Cl 0.00039068367532 0.27209861715449 0.20505446972100 35.453 > 43 44 Cl 0.50039068367532 0.27209861715449 0.20505446972100 35.453 > 43 45 Cl 0.14750874457426 0.36128447599785 0.47222763228335 35.453 > 45 46 Cl 0.64750874457426 0.36128447599785 0.47222763228335 35.453 > 45 47 Cl 0.35249125542574 0.63871552400215 0.52777236771665 35.453 > 47 48 Cl 0.85249125542574 0.63871552400215 0.52777236771665 35.453 > 47 49 Cl 0.24313786037889 0.10520323479276 0.41428648052794 35.453 > 49 50 Cl 0.74313786037889 0.10520323479276 0.41428648052794 35.453 > 49 51 Cl 0.49960931632468 0.77209861715449 0.29494553027900 35.453 > 51 52 Cl 0.99960931632468 0.77209861715449 0.29494553027900 35.453 > 51 53 Cl 0.06172251197936 0.56997557375483 0.37787290816948 35.453 > 53 54 Cl 0.56172251197936 0.56997557375483 0.37787290816948 35.453 > 53 55 Cl 0.00033450832754 0.89572629361641 0.57170432530676 35.453 > 55 56 Cl 0.50033450832754 0.89572629361641 0.57170432530676 35.453 > 55 57 Cl 0.35158183709108 0.03998786626144 0.78770676831164 35.453 > 57 58 Cl 0.85158183709108 0.03998786626144 0.78770676831164 35.453 > 57 59 Cl 0.43827748802064 0.43002442624517 0.62212709183052 35.453 > 59 60 Cl 0.93827748802064 0.43002442624517 0.62212709183052 35.453 > 59 61 Cl 0.00033450832754 0.60427370638359 0.07170432530676 35.453 > 61 62 Cl 0.50033450832754 0.60427370638359 0.07170432530676 35.453 > 61 63 Cl 0.35249125542574 0.86128447599785 0.02777236771665 35.453 > 63 64 Cl 0.85249125542574 0.86128447599785 0.02777236771665 35.453 > 63 65 Cl 0.25686213962111 0.60520323479276 0.08571351947206 35.453 > 65 66 Cl 0.75686213962111 0.60520323479276 0.08571351947206 35.453 > 65 67 Cl 0.25612318038767 0.74233987492695 0.80118075616751 35.453 > 67 68 Cl 0.75612318038767 0.74233987492695 0.80118075616751 35.453 > 67 69 Cl 0.14841816290892 0.53998786626144 0.71229323168836 35.453 > 69 70 Cl 0.64841816290892 0.53998786626144 0.71229323168836 35.453 > 69 71 Cl 0.49966549167246 0.10427370638359 0.42829567469324 35.453 > 71 72 Cl 0.99966549167246 0.10427370638359 0.42829567469324 35.453 > 71 73 Cl 0.24313786037889 0.39479676520724 0.91428648052794 35.453 > 73 74 Cl 0.74313786037889 0.39479676520724 0.91428648052794 35.453 > 73 75 Cl 0.43827748802064 0.06997557375483 0.12212709183052 35.453 > 75 76 Cl 0.93827748802064 0.06997557375483 0.12212709183052 35.453 > 75 77 Cl 0.00039068367532 0.22790138284551 0.70505446972100 35.453 > 77 78 Cl 0.50039068367532 0.22790138284551 0.70505446972100 35.453 > 77 79 Cl 0.24387681961233 0.24233987492695 0.69881924383249 35.453 > 79 80 Cl 0.74387681961233 0.24233987492695 0.69881924383249 35.453 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3987110 0.0000000 0.0327609 0.0000000 3.4548413 0.0000000 0.0326686 0.0000000 3.4476270 -------------------------- Born effective charges -------------------------- 1 Ba 2.6079027 -0.0490824 -0.0269141 0.0155105 2.9892231 0.1170116 0.0438334 0.0410539 2.7702593 2 Ba 2.8098904 0.0755998 0.0885361 0.0040896 2.6323153 0.1568706 0.0212489 0.2548312 2.9047751 3 Ba 2.6079027 -0.0490824 -0.0269141 0.0155105 2.9892231 0.1170116 0.0438334 0.0410539 2.7702593 4 Ba 2.8098904 0.0755998 0.0885361 0.0040896 2.6323153 0.1568706 0.0212489 0.2548312 2.9047751 5 Ba 2.6079027 0.0490824 -0.0269141 -0.0155105 2.9892231 -0.1170116 0.0438334 -0.0410539 2.7702593 6 Ba 2.8098904 -0.0755998 0.0885361 -0.0040896 2.6323153 -0.1568706 0.0212489 -0.2548312 2.9047751 7 Ba 2.8098904 -0.0755998 0.0885361 -0.0040896 2.6323153 -0.1568706 0.0212489 -0.2548312 2.9047751 8 Ba 2.6079027 0.0490824 -0.0269141 -0.0155105 2.9892231 -0.1170116 0.0438334 -0.0410539 2.7702593 9 Er 3.4766734 -0.0332124 0.0434501 -0.0772883 3.6303158 0.2117116 0.0495531 0.1383069 3.5767331 10 Er 3.4766734 0.0332124 0.0434501 0.0772883 3.6303158 -0.2117116 0.0495531 -0.1383069 3.5767331 11 Er 3.4766734 0.0332124 0.0434501 0.0772883 3.6303158 -0.2117116 0.0495531 -0.1383069 3.5767331 12 Er 3.4766734 -0.0332124 0.0434501 -0.0772883 3.6303158 0.2117116 0.0495531 0.1383069 3.5767331 13 Cl -1.2590064 0.1505083 0.0537644 0.2102098 -1.5618102 -0.0038583 0.0380347 0.0022849 -1.1376178 14 Cl -1.2337724 -0.0160771 0.1617503 -0.0045655 -1.1173449 -0.0608854 0.2157285 -0.0740963 -1.5378913 15 Cl -1.4715695 -0.2101394 -0.2622137 -0.2490201 -1.2022812 0.3395883 -0.2670537 0.3263461 -1.1303486 16 Cl -1.1448778 -0.1297187 0.2490810 -0.1429338 -0.7814431 -0.0197421 0.2388286 -0.0149167 -2.0150591 17 Cl -1.3271971 -0.2402796 0.0379475 -0.2580332 -1.3935086 -0.0171029 0.0212113 -0.0676565 -1.2196795 18 Cl -1.3271971 0.2402796 0.0379475 0.2580332 -1.3935086 0.0171029 0.0212113 0.0676565 -1.2196795 19 Cl -1.1726442 -0.2882410 -0.1221188 -0.2395627 -2.0001541 0.1758510 -0.1335312 0.1994714 -0.8026125 20 Cl -1.2853992 0.0500850 -0.2232827 0.0045824 -1.1953120 0.0087748 -0.2278536 0.0077193 -1.4085587 21 Cl -1.1726442 0.2882410 -0.1221188 0.2395627 -2.0001541 -0.1758510 -0.1335312 -0.1994714 -0.8026125 22 Cl -1.2590064 0.1505083 0.0537644 0.2102098 -1.5618102 -0.0038583 0.0380347 0.0022849 -1.1376178 23 Cl -1.1448778 0.1297187 0.2490810 0.1429338 -0.7814431 0.0197421 0.2388286 0.0149167 -2.0150591 24 Cl -1.1448778 0.1297187 0.2490810 0.1429338 -0.7814431 0.0197421 0.2388286 0.0149167 -2.0150591 25 Cl -1.2853992 0.0500850 -0.2232827 0.0045824 -1.1953120 0.0087748 -0.2278536 0.0077193 -1.4085587 26 Cl -1.2590064 -0.1505083 0.0537644 -0.2102098 -1.5618102 0.0038583 0.0380347 -0.0022849 -1.1376178 27 Cl -1.4715695 0.2101394 -0.2622137 0.2490201 -1.2022812 -0.3395883 -0.2670537 -0.3263461 -1.1303486 28 Cl -1.2337724 0.0160771 0.1617503 0.0045655 -1.1173449 0.0608854 0.2157285 0.0740963 -1.5378913 29 Cl -1.1726442 0.2882410 -0.1221188 0.2395627 -2.0001541 -0.1758510 -0.1335312 -0.1994714 -0.8026125 30 Cl -1.4715695 0.2101394 -0.2622137 0.2490201 -1.2022812 -0.3395883 -0.2670537 -0.3263461 -1.1303486 31 Cl -1.2337724 -0.0160771 0.1617503 -0.0045655 -1.1173449 -0.0608854 0.2157285 -0.0740963 -1.5378913 32 Cl -1.1448778 -0.1297187 0.2490810 -0.1429338 -0.7814431 -0.0197421 0.2388286 -0.0149167 -2.0150591 33 Cl -1.2853992 -0.0500850 -0.2232827 -0.0045824 -1.1953120 -0.0087748 -0.2278536 -0.0077193 -1.4085587 34 Cl -1.3271971 -0.2402796 0.0379475 -0.2580332 -1.3935086 -0.0171029 0.0212113 -0.0676565 -1.2196795 35 Cl -1.1726442 -0.2882410 -0.1221188 -0.2395627 -2.0001541 0.1758510 -0.1335312 0.1994714 -0.8026125 36 Cl -1.2337724 0.0160771 0.1617503 0.0045655 -1.1173449 0.0608854 0.2157285 0.0740963 -1.5378913 37 Cl -1.2853992 -0.0500850 -0.2232827 -0.0045824 -1.1953120 -0.0087748 -0.2278536 -0.0077193 -1.4085587 38 Cl -1.4715695 -0.2101394 -0.2622137 -0.2490201 -1.2022812 0.3395883 -0.2670537 0.3263461 -1.1303486 39 Cl -1.2590064 -0.1505083 0.0537644 -0.2102098 -1.5618102 0.0038583 0.0380347 -0.0022849 -1.1376178 40 Cl -1.3271971 0.2402796 0.0379475 0.2580332 -1.3935086 0.0171029 0.0212113 0.0676565 -1.2196795 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 27, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 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 (zx) -0.00000000 (zx) 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 21:23:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:23:02]------------------------- 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): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.762102970120087 0.000000000000000 0.000000000000000 b 0.000000000000000 15.376934579999995 0.000000000000000 c -0.119100321956527 0.000000000000000 10.422020630384745 Atomic positions (fractional): 1 Ba 0.73539917334699 0.56031781506551 0.82310131216828 137.327 2 Ba 0.26469432418525 0.71995742024690 0.54837756490142 137.327 3 Ba 0.26460082665301 0.43968218493449 0.17689868783172 137.327 4 Ba 0.73530567581476 0.28004257975310 0.45162243509858 137.327 5 Ba 0.26460082665301 0.06031781506551 0.67689868783172 137.327 6 Ba 0.73530567581476 0.21995742024690 0.95162243509858 137.327 7 Ba 0.26469432418525 0.78004257975310 0.04837756490142 137.327 8 Ba 0.73539917334699 0.93968218493449 0.32310131216828 137.327 9 Er 0.78097622132581 0.62738059899764 0.28123310694594 167.259 10 Er 0.78097622132581 0.87261940100236 0.78123310694594 167.259 11 Er 0.21902377867419 0.12738059899764 0.21876689305406 167.259 12 Er 0.21902377867419 0.37261940100236 0.71876689305406 167.259 13 Cl 0.99921863264937 0.72790138284551 0.79494553027900 35.453 14 Cl 0.99933098334493 0.39572629361641 0.92829567469324 35.453 15 Cl 0.12344502395873 0.93002442624517 0.87787290816948 35.453 16 Cl 0.29501748914851 0.13871552400215 0.97222763228335 35.453 17 Cl 0.48775363922466 0.25766012507305 0.19881924383249 35.453 18 Cl 0.51224636077534 0.75766012507305 0.30118075616751 35.453 19 Cl 0.70316367418216 0.46001213373856 0.28770676831164 35.453 20 Cl 0.51372427924223 0.89479676520724 0.58571351947206 35.453 21 Cl 0.29683632581784 0.96001213373856 0.21229323168836 35.453 22 Cl 0.00078136735063 0.27209861715449 0.20505446972100 35.453 23 Cl 0.29501748914851 0.36128447599785 0.47222763228335 35.453 24 Cl 0.70498251085149 0.63871552400215 0.52777236771665 35.453 25 Cl 0.48627572075777 0.10520323479276 0.41428648052794 35.453 26 Cl 0.99921863264937 0.77209861715449 0.29494553027900 35.453 27 Cl 0.12344502395873 0.56997557375483 0.37787290816948 35.453 28 Cl 0.00066901665507 0.89572629361641 0.57170432530676 35.453 29 Cl 0.70316367418216 0.03998786626144 0.78770676831164 35.453 30 Cl 0.87655497604127 0.43002442624517 0.62212709183052 35.453 31 Cl 0.00066901665507 0.60427370638359 0.07170432530676 35.453 32 Cl 0.70498251085149 0.86128447599785 0.02777236771665 35.453 33 Cl 0.51372427924223 0.60520323479276 0.08571351947206 35.453 34 Cl 0.51224636077534 0.74233987492695 0.80118075616751 35.453 35 Cl 0.29683632581784 0.53998786626144 0.71229323168836 35.453 36 Cl 0.99933098334493 0.10427370638359 0.42829567469324 35.453 37 Cl 0.48627572075777 0.39479676520724 0.91428648052794 35.453 38 Cl 0.87655497604127 0.06997557375483 0.12212709183052 35.453 39 Cl 0.00078136735063 0.22790138284551 0.70505446972100 35.453 40 Cl 0.48775363922466 0.24233987492695 0.69881924383249 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.524205940240174 0.000000000000000 0.000000000000000 b 0.000000000000000 15.376934579999995 0.000000000000000 c -0.119100321956527 0.000000000000000 10.422020630384745 Atomic positions (fractional): 1 Ba 0.36769958667350 0.56031781506551 0.82310131216828 137.327 > 1 2 Ba 0.86769958667350 0.56031781506551 0.82310131216828 137.327 > 1 3 Ba 0.13234716209262 0.71995742024690 0.54837756490142 137.327 > 3 4 Ba 0.63234716209262 0.71995742024690 0.54837756490142 137.327 > 3 5 Ba 0.13230041332650 0.43968218493449 0.17689868783172 137.327 > 5 6 Ba 0.63230041332650 0.43968218493449 0.17689868783172 137.327 > 5 7 Ba 0.36765283790738 0.28004257975310 0.45162243509858 137.327 > 7 8 Ba 0.86765283790738 0.28004257975310 0.45162243509858 137.327 > 7 9 Ba 0.13230041332650 0.06031781506551 0.67689868783172 137.327 > 9 10 Ba 0.63230041332650 0.06031781506551 0.67689868783172 137.327 > 9 11 Ba 0.36765283790738 0.21995742024690 0.95162243509858 137.327 > 11 12 Ba 0.86765283790738 0.21995742024690 0.95162243509858 137.327 > 11 13 Ba 0.13234716209262 0.78004257975310 0.04837756490142 137.327 > 13 14 Ba 0.63234716209262 0.78004257975310 0.04837756490142 137.327 > 13 15 Ba 0.36769958667350 0.93968218493449 0.32310131216828 137.327 > 15 16 Ba 0.86769958667350 0.93968218493449 0.32310131216828 137.327 > 15 17 Er 0.39048811066291 0.62738059899764 0.28123310694594 167.259 > 17 18 Er 0.89048811066291 0.62738059899764 0.28123310694594 167.259 > 17 19 Er 0.39048811066291 0.87261940100236 0.78123310694594 167.259 > 19 20 Er 0.89048811066291 0.87261940100236 0.78123310694594 167.259 > 19 21 Er 0.10951188933709 0.12738059899764 0.21876689305406 167.259 > 21 22 Er 0.60951188933709 0.12738059899764 0.21876689305406 167.259 > 21 23 Er 0.10951188933709 0.37261940100236 0.71876689305406 167.259 > 23 24 Er 0.60951188933709 0.37261940100236 0.71876689305406 167.259 > 23 25 Cl 0.49960931632468 0.72790138284551 0.79494553027900 35.453 > 25 26 Cl 0.99960931632468 0.72790138284551 0.79494553027900 35.453 > 25 27 Cl 0.49966549167246 0.39572629361641 0.92829567469324 35.453 > 27 28 Cl 0.99966549167246 0.39572629361641 0.92829567469324 35.453 > 27 29 Cl 0.06172251197936 0.93002442624517 0.87787290816948 35.453 > 29 30 Cl 0.56172251197936 0.93002442624517 0.87787290816948 35.453 > 29 31 Cl 0.14750874457426 0.13871552400215 0.97222763228335 35.453 > 31 32 Cl 0.64750874457426 0.13871552400215 0.97222763228335 35.453 > 31 33 Cl 0.24387681961233 0.25766012507305 0.19881924383249 35.453 > 33 34 Cl 0.74387681961233 0.25766012507305 0.19881924383249 35.453 > 33 35 Cl 0.25612318038767 0.75766012507305 0.30118075616751 35.453 > 35 36 Cl 0.75612318038767 0.75766012507305 0.30118075616751 35.453 > 35 37 Cl 0.35158183709108 0.46001213373856 0.28770676831164 35.453 > 37 38 Cl 0.85158183709108 0.46001213373856 0.28770676831164 35.453 > 37 39 Cl 0.25686213962111 0.89479676520724 0.58571351947206 35.453 > 39 40 Cl 0.75686213962111 0.89479676520724 0.58571351947206 35.453 > 39 41 Cl 0.14841816290892 0.96001213373856 0.21229323168836 35.453 > 41 42 Cl 0.64841816290892 0.96001213373856 0.21229323168836 35.453 > 41 43 Cl 0.00039068367532 0.27209861715449 0.20505446972100 35.453 > 43 44 Cl 0.50039068367532 0.27209861715449 0.20505446972100 35.453 > 43 45 Cl 0.14750874457426 0.36128447599785 0.47222763228335 35.453 > 45 46 Cl 0.64750874457426 0.36128447599785 0.47222763228335 35.453 > 45 47 Cl 0.35249125542574 0.63871552400215 0.52777236771665 35.453 > 47 48 Cl 0.85249125542574 0.63871552400215 0.52777236771665 35.453 > 47 49 Cl 0.24313786037889 0.10520323479276 0.41428648052794 35.453 > 49 50 Cl 0.74313786037889 0.10520323479276 0.41428648052794 35.453 > 49 51 Cl 0.49960931632468 0.77209861715449 0.29494553027900 35.453 > 51 52 Cl 0.99960931632468 0.77209861715449 0.29494553027900 35.453 > 51 53 Cl 0.06172251197936 0.56997557375483 0.37787290816948 35.453 > 53 54 Cl 0.56172251197936 0.56997557375483 0.37787290816948 35.453 > 53 55 Cl 0.00033450832754 0.89572629361641 0.57170432530676 35.453 > 55 56 Cl 0.50033450832754 0.89572629361641 0.57170432530676 35.453 > 55 57 Cl 0.35158183709108 0.03998786626144 0.78770676831164 35.453 > 57 58 Cl 0.85158183709108 0.03998786626144 0.78770676831164 35.453 > 57 59 Cl 0.43827748802064 0.43002442624517 0.62212709183052 35.453 > 59 60 Cl 0.93827748802064 0.43002442624517 0.62212709183052 35.453 > 59 61 Cl 0.00033450832754 0.60427370638359 0.07170432530676 35.453 > 61 62 Cl 0.50033450832754 0.60427370638359 0.07170432530676 35.453 > 61 63 Cl 0.35249125542574 0.86128447599785 0.02777236771665 35.453 > 63 64 Cl 0.85249125542574 0.86128447599785 0.02777236771665 35.453 > 63 65 Cl 0.25686213962111 0.60520323479276 0.08571351947206 35.453 > 65 66 Cl 0.75686213962111 0.60520323479276 0.08571351947206 35.453 > 65 67 Cl 0.25612318038767 0.74233987492695 0.80118075616751 35.453 > 67 68 Cl 0.75612318038767 0.74233987492695 0.80118075616751 35.453 > 67 69 Cl 0.14841816290892 0.53998786626144 0.71229323168836 35.453 > 69 70 Cl 0.64841816290892 0.53998786626144 0.71229323168836 35.453 > 69 71 Cl 0.49966549167246 0.10427370638359 0.42829567469324 35.453 > 71 72 Cl 0.99966549167246 0.10427370638359 0.42829567469324 35.453 > 71 73 Cl 0.24313786037889 0.39479676520724 0.91428648052794 35.453 > 73 74 Cl 0.74313786037889 0.39479676520724 0.91428648052794 35.453 > 73 75 Cl 0.43827748802064 0.06997557375483 0.12212709183052 35.453 > 75 76 Cl 0.93827748802064 0.06997557375483 0.12212709183052 35.453 > 75 77 Cl 0.00039068367532 0.22790138284551 0.70505446972100 35.453 > 77 78 Cl 0.50039068367532 0.22790138284551 0.70505446972100 35.453 > 77 79 Cl 0.24387681961233 0.24233987492695 0.69881924383249 35.453 > 79 80 Cl 0.74387681961233 0.24233987492695 0.69881924383249 35.453 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3987110 0.0000000 0.0327609 0.0000000 3.4548413 0.0000000 0.0326686 0.0000000 3.4476270 -------------------------- Born effective charges -------------------------- 1 Ba 2.6079027 -0.0490824 -0.0269141 0.0155105 2.9892231 0.1170116 0.0438334 0.0410539 2.7702593 2 Ba 2.8098904 0.0755998 0.0885361 0.0040896 2.6323153 0.1568706 0.0212489 0.2548312 2.9047751 3 Ba 2.6079027 -0.0490824 -0.0269141 0.0155105 2.9892231 0.1170116 0.0438334 0.0410539 2.7702593 4 Ba 2.8098904 0.0755998 0.0885361 0.0040896 2.6323153 0.1568706 0.0212489 0.2548312 2.9047751 5 Ba 2.6079027 0.0490824 -0.0269141 -0.0155105 2.9892231 -0.1170116 0.0438334 -0.0410539 2.7702593 6 Ba 2.8098904 -0.0755998 0.0885361 -0.0040896 2.6323153 -0.1568706 0.0212489 -0.2548312 2.9047751 7 Ba 2.8098904 -0.0755998 0.0885361 -0.0040896 2.6323153 -0.1568706 0.0212489 -0.2548312 2.9047751 8 Ba 2.6079027 0.0490824 -0.0269141 -0.0155105 2.9892231 -0.1170116 0.0438334 -0.0410539 2.7702593 9 Er 3.4766734 -0.0332124 0.0434501 -0.0772883 3.6303158 0.2117116 0.0495531 0.1383069 3.5767331 10 Er 3.4766734 0.0332124 0.0434501 0.0772883 3.6303158 -0.2117116 0.0495531 -0.1383069 3.5767331 11 Er 3.4766734 0.0332124 0.0434501 0.0772883 3.6303158 -0.2117116 0.0495531 -0.1383069 3.5767331 12 Er 3.4766734 -0.0332124 0.0434501 -0.0772883 3.6303158 0.2117116 0.0495531 0.1383069 3.5767331 13 Cl -1.2590064 0.1505083 0.0537644 0.2102098 -1.5618102 -0.0038583 0.0380347 0.0022849 -1.1376178 14 Cl -1.2337724 -0.0160771 0.1617503 -0.0045655 -1.1173449 -0.0608854 0.2157285 -0.0740963 -1.5378913 15 Cl -1.4715695 -0.2101394 -0.2622137 -0.2490201 -1.2022812 0.3395883 -0.2670537 0.3263461 -1.1303486 16 Cl -1.1448778 -0.1297187 0.2490810 -0.1429338 -0.7814431 -0.0197421 0.2388286 -0.0149167 -2.0150591 17 Cl -1.3271971 -0.2402796 0.0379475 -0.2580332 -1.3935086 -0.0171029 0.0212113 -0.0676565 -1.2196795 18 Cl -1.3271971 0.2402796 0.0379475 0.2580332 -1.3935086 0.0171029 0.0212113 0.0676565 -1.2196795 19 Cl -1.1726442 -0.2882410 -0.1221188 -0.2395627 -2.0001541 0.1758510 -0.1335312 0.1994714 -0.8026125 20 Cl -1.2853992 0.0500850 -0.2232827 0.0045824 -1.1953120 0.0087748 -0.2278536 0.0077193 -1.4085587 21 Cl -1.1726442 0.2882410 -0.1221188 0.2395627 -2.0001541 -0.1758510 -0.1335312 -0.1994714 -0.8026125 22 Cl -1.2590064 0.1505083 0.0537644 0.2102098 -1.5618102 -0.0038583 0.0380347 0.0022849 -1.1376178 23 Cl -1.1448778 0.1297187 0.2490810 0.1429338 -0.7814431 0.0197421 0.2388286 0.0149167 -2.0150591 24 Cl -1.1448778 0.1297187 0.2490810 0.1429338 -0.7814431 0.0197421 0.2388286 0.0149167 -2.0150591 25 Cl -1.2853992 0.0500850 -0.2232827 0.0045824 -1.1953120 0.0087748 -0.2278536 0.0077193 -1.4085587 26 Cl -1.2590064 -0.1505083 0.0537644 -0.2102098 -1.5618102 0.0038583 0.0380347 -0.0022849 -1.1376178 27 Cl -1.4715695 0.2101394 -0.2622137 0.2490201 -1.2022812 -0.3395883 -0.2670537 -0.3263461 -1.1303486 28 Cl -1.2337724 0.0160771 0.1617503 0.0045655 -1.1173449 0.0608854 0.2157285 0.0740963 -1.5378913 29 Cl -1.1726442 0.2882410 -0.1221188 0.2395627 -2.0001541 -0.1758510 -0.1335312 -0.1994714 -0.8026125 30 Cl -1.4715695 0.2101394 -0.2622137 0.2490201 -1.2022812 -0.3395883 -0.2670537 -0.3263461 -1.1303486 31 Cl -1.2337724 -0.0160771 0.1617503 -0.0045655 -1.1173449 -0.0608854 0.2157285 -0.0740963 -1.5378913 32 Cl -1.1448778 -0.1297187 0.2490810 -0.1429338 -0.7814431 -0.0197421 0.2388286 -0.0149167 -2.0150591 33 Cl -1.2853992 -0.0500850 -0.2232827 -0.0045824 -1.1953120 -0.0087748 -0.2278536 -0.0077193 -1.4085587 34 Cl -1.3271971 -0.2402796 0.0379475 -0.2580332 -1.3935086 -0.0171029 0.0212113 -0.0676565 -1.2196795 35 Cl -1.1726442 -0.2882410 -0.1221188 -0.2395627 -2.0001541 0.1758510 -0.1335312 0.1994714 -0.8026125 36 Cl -1.2337724 0.0160771 0.1617503 0.0045655 -1.1173449 0.0608854 0.2157285 0.0740963 -1.5378913 37 Cl -1.2853992 -0.0500850 -0.2232827 -0.0045824 -1.1953120 -0.0087748 -0.2278536 -0.0077193 -1.4085587 38 Cl -1.4715695 -0.2101394 -0.2622137 -0.2490201 -1.2022812 0.3395883 -0.2670537 0.3263461 -1.1303486 39 Cl -1.2590064 -0.1505083 0.0537644 -0.2102098 -1.5618102 0.0038583 0.0380347 -0.0022849 -1.1376178 40 Cl -1.3271971 0.2402796 0.0379475 0.2580332 -1.3935086 0.0171029 0.0212113 0.0676565 -1.2196795 ---------------------------------------------------------------------------- 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 ... [ 7 3 5 ] 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: 0.40, Number of G-points: 285, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.131 ( 0.000 0.000 0.000) 0.000 1.234 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.306 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 0.000) 0.000 1.552 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.924 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.136 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.687 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.808 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.954 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 3.930 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.235 ( 0.000 0.000 0.000) 0.000 4.299 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.426 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.473 ( 0.000 0.000 0.000) 0.000 4.557 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 4.889 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.935 ( 0.000 0.000 0.000) 0.000 5.009 ( 0.000 0.000 0.000) 0.000 5.010 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 5.227 ( 0.000 0.000 0.000) 0.000 5.290 ( 0.000 0.000 0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.378 ( 0.000 0.000 0.000) 0.000 5.489 ( 0.000 0.000 0.000) 0.000 5.545 ( 0.000 0.000 0.000) 0.000 5.621 ( 0.000 0.000 0.000) 0.000 5.641 ( 0.000 0.000 0.000) 0.000 5.652 ( 0.000 0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 5.815 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 6.050 ( 0.000 0.000 0.000) 0.000 6.051 ( 0.000 0.000 0.000) 0.000 6.073 ( 0.000 0.000 0.000) 0.000 6.079 ( 0.000 0.000 0.000) 0.000 6.159 ( 0.000 0.000 0.000) 0.000 6.192 ( 0.000 0.000 0.000) 0.000 6.256 ( 0.000 0.000 0.000) 0.000 6.325 ( 0.000 0.000 0.000) 0.000 6.335 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 6.380 ( 0.000 0.000 0.000) 0.000 6.403 ( 0.000 0.000 0.000) 0.000 6.468 ( 0.000 0.000 0.000) 0.000 6.509 ( 0.000 0.000 0.000) 0.000 6.531 ( 0.000 0.000 0.000) 0.000 6.589 ( 0.000 0.000 0.000) 0.000 6.618 ( 0.000 0.000 0.000) 0.000 6.663 ( 0.000 0.000 0.000) 0.000 6.667 ( 0.000 0.000 0.000) 0.000 6.726 ( 0.000 0.000 0.000) 0.000 6.872 ( 0.000 0.000 0.000) 0.000 7.182 ( 0.000 0.000 0.000) 0.000 7.496 ( 0.000 0.000 0.000) 0.000 7.640 ( 0.000 0.000 0.000) 0.000 7.662 ( 0.000 0.000 0.000) 0.000 7.684 ( 0.000 0.000 0.000) 0.000 7.744 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 18.831 0.000 1.910) 18.928 0.403 ( 18.700 0.000 1.633) 18.771 0.670 ( 28.656 0.000 -1.412) 28.691 0.883 ( -11.168 0.000 2.898) 11.538 1.142 ( -1.822 0.000 -2.214) 2.867 1.210 ( -7.115 0.000 3.857) 8.094 1.262 ( 1.980 0.000 0.888) 2.170 1.334 ( 1.781 0.000 -0.502) 1.850 1.354 ( 3.307 0.000 -0.944) 3.439 1.474 ( -0.461 0.000 -11.191) 11.200 1.527 ( 1.716 0.000 0.940) 1.956 1.580 ( -6.706 0.000 1.008) 6.781 1.599 ( -0.346 0.000 0.603) 0.695 1.600 ( -3.357 0.000 -0.334) 3.373 1.703 ( -2.443 0.000 0.917) 2.610 1.749 ( -1.690 0.000 7.109) 7.307 1.786 ( -0.767 0.000 -3.853) 3.929 1.839 ( 0.201 0.000 1.227) 1.243 1.878 ( 0.666 0.000 -4.175) 4.228 1.932 ( -1.509 0.000 2.903) 3.272 1.951 ( -2.654 0.000 -2.118) 3.396 1.963 ( -0.574 0.000 0.318) 0.656 2.072 ( -1.802 0.000 -3.192) 3.665 2.081 ( -2.061 0.000 -0.931) 2.262 2.122 ( 3.242 0.000 7.263) 7.953 2.171 ( 1.037 0.000 -3.113) 3.281 2.222 ( -2.777 0.000 1.139) 3.001 2.237 ( 4.921 0.000 1.563) 5.164 2.258 ( 4.665 0.000 3.199) 5.657 2.430 ( -3.061 0.000 0.166) 3.066 2.489 ( -0.581 0.000 -0.512) 0.774 2.520 ( 2.496 0.000 -2.081) 3.250 2.579 ( 4.285 0.000 -0.348) 4.299 2.614 ( 2.865 0.000 -5.080) 5.832 2.635 ( 5.265 0.000 -1.223) 5.405 2.700 ( -0.793 0.000 -2.021) 2.171 2.715 ( 4.456 0.000 -0.033) 4.456 2.782 ( 4.154 0.000 0.891) 4.248 2.847 ( -4.309 0.000 4.333) 6.111 2.880 ( 1.906 0.000 -0.565) 1.988 2.922 ( 5.025 0.000 -1.308) 5.192 2.952 ( 2.679 0.000 -2.105) 3.407 2.989 ( 1.830 0.000 0.806) 2.000 3.077 ( 2.273 0.000 1.308) 2.622 3.084 ( -1.780 0.000 -2.039) 2.707 3.163 ( 0.322 0.000 -0.634) 0.711 3.201 ( 0.454 0.000 -0.590) 0.745 3.232 ( 3.182 0.000 -0.562) 3.232 3.262 ( 1.473 0.000 2.503) 2.904 3.356 ( 0.108 0.000 -0.238) 0.261 3.402 ( 5.170 0.000 0.377) 5.183 3.446 ( 6.946 0.000 -0.146) 6.948 3.466 ( 1.458 0.000 -0.895) 1.711 3.505 ( 7.865 0.000 -0.905) 7.917 3.601 ( 0.812 0.000 -1.481) 1.689 3.681 ( 7.878 0.000 0.038) 7.878 3.708 ( -0.897 0.000 -2.307) 2.475 3.723 ( 1.243 0.000 -0.025) 1.244 3.784 ( 11.149 0.000 2.280) 11.380 3.879 ( 2.238 0.000 3.466) 4.126 3.988 ( 4.317 0.000 -0.935) 4.417 4.042 ( 1.325 0.000 0.342) 1.369 4.055 ( 2.666 0.000 -0.491) 2.711 4.150 ( 1.506 0.000 -1.778) 2.330 4.191 ( 1.849 0.000 2.008) 2.729 4.309 ( 5.984 0.000 1.169) 6.097 4.327 ( -0.526 0.000 8.782) 8.798 4.373 ( 4.115 0.000 -1.028) 4.241 4.374 ( 5.500 0.000 -1.369) 5.668 4.482 ( 1.547 0.000 -1.000) 1.842 4.516 ( 4.016 0.000 -0.041) 4.016 4.598 ( 3.741 0.000 2.307) 4.395 4.703 ( 4.342 0.000 -0.741) 4.405 4.706 ( 5.790 0.000 0.525) 5.813 4.881 ( -0.727 0.000 -0.365) 0.814 4.888 ( -1.736 0.000 -2.462) 3.012 4.922 ( -0.655 0.000 0.475) 0.809 4.992 ( 0.208 0.000 -0.344) 0.402 5.085 ( 4.774 0.000 2.034) 5.190 5.148 ( -0.211 0.000 -6.489) 6.492 5.248 ( 2.006 0.000 3.062) 3.661 5.278 ( -1.058 0.000 -2.214) 2.454 5.356 ( -0.442 0.000 0.306) 0.537 5.360 ( -1.219 0.000 0.319) 1.260 5.463 ( -2.537 0.000 0.812) 2.664 5.537 ( -1.124 0.000 1.054) 1.541 5.593 ( -1.130 0.000 4.196) 4.345 5.598 ( -1.737 0.000 -0.825) 1.923 5.645 ( 0.192 0.000 -0.270) 0.332 5.651 ( 0.182 0.000 -1.783) 1.792 5.775 ( -3.855 0.000 0.602) 3.902 5.794 ( 0.967 0.000 1.078) 1.448 5.947 ( -1.363 0.000 -0.109) 1.367 6.020 ( -2.885 0.000 -1.327) 3.176 6.067 ( -0.267 0.000 2.146) 2.163 6.092 ( 0.690 0.000 -0.536) 0.874 6.126 ( -5.187 0.000 -2.131) 5.608 6.136 ( -2.515 0.000 1.484) 2.921 6.220 ( -1.459 0.000 5.244) 5.443 6.256 ( -0.409 0.000 1.140) 1.211 6.283 ( -3.650 0.000 0.685) 3.714 6.315 ( -1.105 0.000 1.504) 1.866 6.343 ( -2.180 0.000 2.376) 3.225 6.385 ( -2.115 0.000 -1.284) 2.475 6.386 ( 0.364 0.000 -0.440) 0.572 6.438 ( -2.507 0.000 -3.969) 4.695 6.516 ( -1.404 0.000 1.426) 2.001 6.537 ( -4.250 0.000 -0.200) 4.255 6.579 ( -4.356 0.000 1.447) 4.590 6.635 ( 0.333 0.000 4.272) 4.285 6.647 ( 1.465 0.000 -1.028) 1.789 6.716 ( -0.816 0.000 3.569) 3.661 6.852 ( -1.784 0.000 2.219) 2.847 7.104 ( -6.816 0.000 -1.760) 7.040 7.130 ( 0.662 0.000 -18.508) 18.520 7.443 ( -5.180 0.000 1.890) 5.514 7.635 ( -0.653 0.000 0.516) 0.832 7.648 ( -1.235 0.000 0.088) 1.238 7.665 ( -1.623 0.000 -0.596) 1.729 7.738 ( -0.575 0.000 0.308) 0.652 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( -10.337 0.000 -1.219) 10.408 0.784 ( 16.178 0.000 3.304) 16.511 0.786 ( 16.644 0.000 1.757) 16.737 0.938 ( -9.411 0.000 -5.449) 10.875 0.999 ( -11.391 0.000 3.692) 11.975 1.182 ( 13.352 0.000 -1.861) 13.481 1.331 ( 4.219 0.000 -1.274) 4.407 1.370 ( -2.521 0.000 -0.674) 2.610 1.439 ( -2.141 0.000 8.358) 8.628 1.457 ( 5.433 0.000 0.850) 5.499 1.508 ( 3.092 0.000 -7.441) 8.058 1.532 ( -1.543 0.000 -2.494) 2.933 1.624 ( 4.002 0.000 -1.535) 4.287 1.637 ( 7.294 0.000 3.230) 7.977 1.644 ( -3.280 0.000 -2.466) 4.103 1.718 ( -1.773 0.000 5.138) 5.435 1.740 ( -6.337 0.000 -0.866) 6.396 1.800 ( -5.966 0.000 0.653) 6.002 1.836 ( -8.721 0.000 -3.215) 9.295 1.854 ( -1.785 0.000 4.332) 4.686 1.863 ( -4.952 0.000 -2.283) 5.453 1.892 ( 0.476 0.000 -4.381) 4.406 2.020 ( -2.397 0.000 -2.095) 3.184 2.049 ( 0.089 0.000 -0.996) 1.000 2.123 ( -1.833 0.000 6.191) 6.457 2.252 ( 7.039 0.000 -1.338) 7.165 2.277 ( 4.720 0.000 7.221) 8.627 2.301 ( 0.061 0.000 0.984) 0.986 2.373 ( -0.687 0.000 0.187) 0.712 2.436 ( 8.107 0.000 5.360) 9.719 2.445 ( -11.214 0.000 -2.873) 11.576 2.504 ( 2.880 0.000 0.497) 2.922 2.588 ( 0.295 0.000 -4.429) 4.439 2.648 ( 1.374 0.000 -0.650) 1.520 2.734 ( 3.442 0.000 -4.027) 5.298 2.802 ( 1.704 0.000 0.122) 1.708 2.804 ( 2.892 0.000 -1.997) 3.515 2.808 ( 3.881 0.000 0.761) 3.955 2.863 ( 3.719 0.000 -0.483) 3.750 2.909 ( 1.428 0.000 -1.937) 2.407 2.999 ( -4.842 0.000 -1.150) 4.977 3.025 ( 2.263 0.000 -1.501) 2.715 3.032 ( 4.054 0.000 -2.009) 4.525 3.054 ( 4.306 0.000 -0.747) 4.370 3.137 ( 2.895 0.000 4.769) 5.579 3.163 ( 0.024 0.000 -0.088) 0.091 3.219 ( 1.169 0.000 -0.304) 1.208 3.295 ( 1.844 0.000 0.289) 1.867 3.312 ( 2.929 0.000 0.933) 3.074 3.371 ( 1.159 0.000 1.455) 1.860 3.495 ( 3.531 0.000 -0.329) 3.546 3.522 ( 3.041 0.000 -0.908) 3.174 3.548 ( 2.183 0.000 0.641) 2.275 3.644 ( 3.311 0.000 -0.667) 3.377 3.680 ( -0.656 0.000 -1.371) 1.520 3.699 ( 7.875 0.000 -1.146) 7.958 3.779 ( 3.201 0.000 -0.735) 3.284 3.898 ( 10.854 0.000 -0.121) 10.854 3.963 ( 5.143 0.000 1.716) 5.421 4.020 ( 5.653 0.000 1.003) 5.742 4.091 ( 4.482 0.000 1.602) 4.759 4.092 ( 3.769 0.000 4.299) 5.717 4.114 ( 2.643 0.000 -3.484) 4.373 4.188 ( 4.394 0.000 -1.783) 4.742 4.290 ( 7.024 0.000 2.288) 7.388 4.339 ( 2.986 0.000 5.778) 6.504 4.438 ( 5.472 0.000 0.780) 5.527 4.500 ( 6.513 0.000 -2.537) 6.990 4.516 ( 7.465 0.000 0.133) 7.466 4.528 ( 3.527 0.000 -0.768) 3.610 4.653 ( 8.666 0.000 0.092) 8.666 4.700 ( 5.427 0.000 3.230) 6.315 4.827 ( 5.507 0.000 0.111) 5.508 4.864 ( 1.269 0.000 -1.648) 2.080 4.870 ( 0.599 0.000 -0.950) 1.123 4.870 ( 7.469 0.000 0.468) 7.484 4.910 ( 0.002 0.000 -2.514) 2.514 5.015 ( 2.313 0.000 -1.295) 2.650 5.139 ( -0.283 0.000 -2.446) 2.462 5.206 ( 6.050 0.000 1.989) 6.369 5.251 ( -1.219 0.000 -4.134) 4.310 5.305 ( 2.605 0.000 1.043) 2.806 5.332 ( -2.244 0.000 1.441) 2.667 5.367 ( 3.222 0.000 0.985) 3.369 5.389 ( -3.839 0.000 1.451) 4.105 5.481 ( -3.815 0.000 -0.579) 3.859 5.563 ( -1.740 0.000 3.205) 3.647 5.581 ( 0.884 0.000 1.704) 1.920 5.632 ( -5.178 0.000 -1.461) 5.380 5.641 ( -0.805 0.000 -1.502) 1.704 5.699 ( 0.647 0.000 -1.432) 1.572 5.809 ( -0.975 0.000 0.545) 1.117 5.916 ( -1.661 0.000 -0.460) 1.723 5.923 ( -5.261 0.000 -1.701) 5.529 6.007 ( -5.601 0.000 0.640) 5.638 6.047 ( -5.064 0.000 0.244) 5.069 6.057 ( -1.017 0.000 2.957) 3.127 6.094 ( -1.118 0.000 -0.498) 1.224 6.169 ( -4.582 0.000 0.788) 4.650 6.172 ( -5.639 0.000 -0.259) 5.645 6.245 ( -4.829 0.000 0.814) 4.897 6.268 ( -0.152 0.000 2.187) 2.192 6.303 ( -5.610 0.000 -1.000) 5.698 6.306 ( -0.824 0.000 3.269) 3.372 6.344 ( -5.765 0.000 -4.451) 7.283 6.380 ( -1.107 0.000 -0.867) 1.406 6.458 ( -2.329 0.000 -0.465) 2.375 6.471 ( -2.746 0.000 -2.105) 3.460 6.487 ( -1.737 0.000 3.291) 3.722 6.635 ( -0.059 0.000 -0.967) 0.969 6.693 ( 1.886 0.000 -0.933) 2.104 6.696 ( -1.204 0.000 6.468) 6.580 6.803 ( -3.131 0.000 5.519) 6.345 6.933 ( -7.892 0.000 -4.498) 9.084 7.142 ( 0.558 0.000 -9.598) 9.614 7.315 ( -5.916 0.000 1.139) 6.025 7.615 ( -1.640 0.000 0.401) 1.688 7.625 ( -1.913 0.000 -1.026) 2.170 7.629 ( 0.254 0.000 0.300) 0.393 7.718 ( -1.347 0.000 0.596) 1.473 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -2.849 0.000 -3.740) 4.701 0.706 ( -7.016 0.000 -1.187) 7.116 0.796 ( -6.239 0.000 2.263) 6.636 1.087 ( 9.246 0.000 0.746) 9.276 1.125 ( 12.964 0.000 3.629) 13.462 1.289 ( 0.523 0.000 4.030) 4.064 1.290 ( -1.486 0.000 -7.467) 7.613 1.449 ( 3.876 0.000 -1.228) 4.066 1.461 ( 0.328 0.000 3.957) 3.970 1.485 ( -7.047 0.000 -4.094) 8.150 1.535 ( 0.451 0.000 0.383) 0.592 1.561 ( 3.416 0.000 1.888) 3.903 1.565 ( -4.392 0.000 -1.518) 4.647 1.600 ( 0.087 0.000 -1.101) 1.104 1.655 ( -3.417 0.000 0.839) 3.518 1.671 ( -4.239 0.000 0.316) 4.251 1.692 ( -3.313 0.000 -4.298) 5.427 1.731 ( 2.894 0.000 3.464) 4.514 1.769 ( 1.302 0.000 -1.379) 1.896 1.812 ( 1.495 0.000 3.906) 4.182 1.874 ( -2.887 0.000 -1.487) 3.247 1.889 ( 6.567 0.000 -0.637) 6.598 1.997 ( 0.049 0.000 1.737) 1.737 2.030 ( -0.826 0.000 -0.587) 1.013 2.076 ( -2.610 0.000 2.111) 3.357 2.199 ( -9.934 0.000 -4.231) 10.797 2.277 ( -0.936 0.000 0.674) 1.153 2.347 ( 1.525 0.000 3.690) 3.993 2.419 ( 2.742 0.000 1.404) 3.081 2.420 ( 6.667 0.000 0.216) 6.671 2.556 ( 3.080 0.000 2.389) 3.898 2.579 ( 3.125 0.000 2.619) 4.078 2.593 ( 1.508 0.000 -4.392) 4.644 2.633 ( -2.736 0.000 -2.510) 3.712 2.742 ( -1.309 0.000 -3.678) 3.904 2.799 ( -1.687 0.000 2.696) 3.180 2.834 ( -3.500 0.000 -1.080) 3.663 2.843 ( 2.052 0.000 0.794) 2.200 2.910 ( 0.656 0.000 -0.827) 1.055 2.919 ( 0.381 0.000 -1.568) 1.614 2.997 ( 4.754 0.000 -2.987) 5.615 3.047 ( 0.145 0.000 -0.303) 0.336 3.076 ( -1.866 0.000 1.818) 2.606 3.091 ( 1.051 0.000 0.159) 1.063 3.194 ( 1.943 0.000 0.376) 1.979 3.194 ( 1.915 0.000 1.381) 2.361 3.242 ( 0.662 0.000 -0.452) 0.801 3.304 ( -0.459 0.000 0.339) 0.570 3.370 ( 1.726 0.000 -1.415) 2.232 3.400 ( 1.280 0.000 2.185) 2.532 3.545 ( 1.223 0.000 -0.469) 1.310 3.561 ( 0.632 0.000 -0.308) 0.703 3.573 ( 0.578 0.000 0.172) 0.603 3.682 ( 0.474 0.000 -0.420) 0.634 3.711 ( 2.244 0.000 0.077) 2.246 3.788 ( 1.224 0.000 2.292) 2.599 3.833 ( 1.650 0.000 -3.373) 3.755 4.036 ( 1.301 0.000 -0.032) 1.301 4.042 ( -0.009 0.000 0.207) 0.207 4.071 ( 3.798 0.000 0.358) 3.815 4.137 ( 0.710 0.000 7.508) 7.542 4.139 ( 0.440 0.000 -5.397) 5.415 4.156 ( 1.849 0.000 -0.561) 1.932 4.327 ( 4.519 0.000 0.617) 4.561 4.357 ( 1.145 0.000 1.282) 1.719 4.526 ( 7.481 0.000 2.582) 7.914 4.535 ( 3.208 0.000 -0.465) 3.242 4.576 ( 2.778 0.000 -0.347) 2.799 4.598 ( 2.319 0.000 -0.682) 2.417 4.682 ( 3.925 0.000 -0.751) 3.996 4.796 ( 3.295 0.000 4.513) 5.588 4.807 ( 2.717 0.000 -2.940) 4.004 4.872 ( 1.285 0.000 0.263) 1.312 4.875 ( -0.588 0.000 -0.237) 0.634 4.923 ( 5.212 0.000 -1.985) 5.577 4.976 ( 3.089 0.000 -2.179) 3.780 4.998 ( 2.575 0.000 1.696) 3.084 5.115 ( 6.814 0.000 -2.828) 7.378 5.173 ( 4.540 0.000 0.187) 4.544 5.237 ( -0.151 0.000 -2.045) 2.050 5.244 ( -5.259 0.000 2.453) 5.803 5.286 ( 0.403 0.000 -1.009) 1.087 5.329 ( -1.522 0.000 2.411) 2.851 5.330 ( -0.877 0.000 -1.031) 1.353 5.409 ( -4.280 0.000 0.801) 4.354 5.495 ( 6.796 0.000 0.382) 6.807 5.529 ( -1.150 0.000 1.192) 1.656 5.551 ( 1.430 0.000 -0.377) 1.479 5.606 ( -1.960 0.000 -0.584) 2.045 5.655 ( 5.280 0.000 2.139) 5.697 5.685 ( -6.993 0.000 0.055) 6.994 5.745 ( 1.483 0.000 -2.443) 2.858 5.869 ( -5.118 0.000 0.533) 5.146 5.875 ( -0.858 0.000 -0.814) 1.183 5.900 ( -0.294 0.000 -0.018) 0.294 5.978 ( -1.116 0.000 -0.158) 1.127 5.989 ( -6.630 0.000 0.449) 6.645 6.007 ( -6.612 0.000 0.498) 6.631 6.031 ( -5.486 0.000 0.198) 5.490 6.059 ( -2.642 0.000 -0.950) 2.808 6.170 ( -2.034 0.000 1.160) 2.341 6.183 ( -1.357 0.000 0.309) 1.392 6.279 ( -0.988 0.000 -2.389) 2.585 6.289 ( -0.899 0.000 1.580) 1.818 6.303 ( 1.570 0.000 1.000) 1.862 6.356 ( -0.569 0.000 -0.710) 0.910 6.436 ( -0.304 0.000 0.120) 0.326 6.440 ( -0.549 0.000 -0.760) 0.938 6.466 ( -0.431 0.000 0.507) 0.666 6.641 ( 0.702 0.000 -4.465) 4.520 6.669 ( -1.350 0.000 6.403) 6.544 6.677 ( -3.801 0.000 2.457) 4.526 6.747 ( -0.029 0.000 -0.327) 0.328 6.834 ( -1.657 0.000 -1.692) 2.368 7.140 ( -0.518 0.000 -3.483) 3.522 7.232 ( -1.650 0.000 0.549) 1.739 7.587 ( -0.810 0.000 0.228) 0.842 7.595 ( -0.763 0.000 -0.503) 0.914 7.647 ( 1.357 0.000 -0.197) 1.371 7.684 ( -1.777 0.000 0.577) 1.869 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 0.000 18.408 0.000) 18.408 0.450 ( 0.000 20.166 0.000) 20.166 0.765 ( 0.000 15.643 0.000) 15.643 0.794 ( 0.000 -6.336 0.000) 6.336 0.885 ( 0.000 -8.170 0.000) 8.170 1.264 ( 0.000 0.798 0.000) 0.798 1.275 ( 0.000 -1.134 0.000) 1.134 1.437 ( 0.000 10.383 0.000) 10.383 1.448 ( 0.000 -20.224 0.000) 20.224 1.503 ( 0.000 6.217 0.000) 6.217 1.555 ( 0.000 5.358 0.000) 5.358 1.563 ( 0.000 -3.006 0.000) 3.006 1.620 ( 0.000 4.968 0.000) 4.968 1.624 ( 0.000 -2.597 0.000) 2.597 1.671 ( 0.000 -8.480 0.000) 8.480 1.740 ( 0.000 1.553 0.000) 1.553 1.774 ( 0.000 -5.776 0.000) 5.776 1.828 ( 0.000 -7.858 0.000) 7.858 1.839 ( 0.000 5.630 0.000) 5.630 1.894 ( 0.000 4.568 0.000) 4.568 1.927 ( 0.000 -1.526 0.000) 1.526 1.933 ( 0.000 0.934 0.000) 0.934 2.002 ( 0.000 -6.392 0.000) 6.392 2.016 ( 0.000 -4.123 0.000) 4.123 2.039 ( 0.000 0.090 0.000) 0.090 2.128 ( 0.000 -5.412 0.000) 5.412 2.275 ( 0.000 9.547 0.000) 9.547 2.276 ( 0.000 4.979 0.000) 4.979 2.378 ( 0.000 2.666 0.000) 2.666 2.394 ( 0.000 1.770 0.000) 1.770 2.451 ( 0.000 0.292 0.000) 0.292 2.480 ( 0.000 -4.692 0.000) 4.692 2.483 ( 0.000 -2.099 0.000) 2.099 2.529 ( 0.000 -7.001 0.000) 7.001 2.684 ( 0.000 2.016 0.000) 2.016 2.700 ( 0.000 4.478 0.000) 4.478 2.720 ( 0.000 1.493 0.000) 1.493 2.730 ( 0.000 0.224 0.000) 0.224 2.821 ( 0.000 2.402 0.000) 2.402 2.852 ( 0.000 -1.823 0.000) 1.823 2.901 ( 0.000 -0.845 0.000) 0.845 2.943 ( 0.000 -1.200 0.000) 1.200 2.945 ( 0.000 0.021 0.000) 0.021 2.964 ( 0.000 -2.887 0.000) 2.887 3.070 ( 0.000 -0.454 0.000) 0.454 3.133 ( 0.000 -3.776 0.000) 3.776 3.198 ( 0.000 5.496 0.000) 5.496 3.221 ( 0.000 2.889 0.000) 2.889 3.313 ( 0.000 -2.274 0.000) 2.274 3.315 ( 0.000 -2.490 0.000) 2.490 3.378 ( 0.000 1.182 0.000) 1.182 3.408 ( 0.000 -1.117 0.000) 1.117 3.498 ( 0.000 9.045 0.000) 9.045 3.503 ( 0.000 3.288 0.000) 3.288 3.595 ( 0.000 1.374 0.000) 1.374 3.614 ( 0.000 2.211 0.000) 2.211 3.670 ( 0.000 -2.548 0.000) 2.548 3.706 ( 0.000 -1.691 0.000) 1.691 3.723 ( 0.000 -0.371 0.000) 0.371 3.779 ( 0.000 -6.619 0.000) 6.619 3.948 ( 0.000 1.334 0.000) 1.334 3.980 ( 0.000 -1.913 0.000) 1.913 4.115 ( 0.000 0.870 0.000) 0.870 4.123 ( 0.000 -0.010 0.000) 0.010 4.160 ( 0.000 3.488 0.000) 3.488 4.249 ( 0.000 -2.685 0.000) 2.685 4.265 ( 0.000 0.600 0.000) 0.600 4.294 ( 0.000 -0.738 0.000) 0.738 4.433 ( 0.000 0.527 0.000) 0.527 4.449 ( 0.000 -0.923 0.000) 0.923 4.486 ( 0.000 1.403 0.000) 1.403 4.522 ( 0.000 0.073 0.000) 0.073 4.588 ( 0.000 -1.379 0.000) 1.379 4.622 ( 0.000 -2.020 0.000) 2.020 4.833 ( 0.000 4.604 0.000) 4.604 4.875 ( 0.000 -1.185 0.000) 1.185 4.882 ( 0.000 -0.095 0.000) 0.095 4.945 ( 0.000 -4.271 0.000) 4.271 5.018 ( 0.000 5.265 0.000) 5.265 5.149 ( 0.000 -5.701 0.000) 5.701 5.186 ( 0.000 1.740 0.000) 1.740 5.205 ( 0.000 -0.034 0.000) 0.034 5.264 ( 0.000 0.084 0.000) 0.084 5.298 ( 0.000 -2.569 0.000) 2.569 5.461 ( 0.000 4.105 0.000) 4.105 5.517 ( 0.000 -0.214 0.000) 0.214 5.581 ( 0.000 0.363 0.000) 0.363 5.615 ( 0.000 -2.438 0.000) 2.438 5.699 ( 0.000 4.628 0.000) 4.628 5.778 ( 0.000 0.367 0.000) 0.367 5.784 ( 0.000 -1.076 0.000) 1.076 5.794 ( 0.000 -1.804 0.000) 1.804 5.979 ( 0.000 0.865 0.000) 0.865 6.005 ( 0.000 -1.865 0.000) 1.865 6.073 ( 0.000 1.640 0.000) 1.640 6.099 ( 0.000 -0.150 0.000) 0.150 6.179 ( 0.000 1.276 0.000) 1.276 6.181 ( 0.000 -0.281 0.000) 0.281 6.243 ( 0.000 -3.401 0.000) 3.401 6.249 ( 0.000 -1.406 0.000) 1.406 6.323 ( 0.000 -0.818 0.000) 0.818 6.324 ( 0.000 -0.347 0.000) 0.347 6.378 ( 0.000 0.285 0.000) 0.285 6.401 ( 0.000 -1.710 0.000) 1.710 6.491 ( 0.000 2.216 0.000) 2.216 6.524 ( 0.000 -0.526 0.000) 0.526 6.538 ( 0.000 2.397 0.000) 2.397 6.591 ( 0.000 -1.506 0.000) 1.506 6.615 ( 0.000 0.867 0.000) 0.867 6.637 ( 0.000 -1.029 0.000) 1.029 6.699 ( 0.000 1.131 0.000) 1.131 6.707 ( 0.000 0.521 0.000) 0.521 6.827 ( 0.000 10.375 0.000) 10.375 7.067 ( 0.000 -9.653 0.000) 9.653 7.498 ( 0.000 0.529 0.000) 0.529 7.517 ( 0.000 -0.946 0.000) 0.946 7.661 ( 0.000 1.809 0.000) 1.809 7.701 ( 0.000 2.517 0.000) 2.517 7.706 ( 0.000 -2.014 0.000) 2.014 7.741 ( 0.000 -0.938 0.000) 0.938 ======================= Grid point 8 (6/36) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 10.866 11.278 -0.912) 15.687 0.591 ( 11.844 14.342 1.047) 18.629 0.797 ( -0.056 -9.287 0.498) 9.300 0.914 ( 6.883 -9.851 -0.202) 12.020 1.037 ( 14.239 18.501 0.027) 23.346 1.124 ( -8.356 0.538 2.810) 8.832 1.176 ( -9.016 -4.192 1.057) 9.999 1.452 ( -0.182 4.203 0.127) 4.209 1.477 ( -0.629 -3.006 -1.776) 3.547 1.509 ( -1.086 2.248 -4.733) 5.351 1.549 ( 1.175 2.423 -0.865) 2.828 1.588 ( 1.298 1.759 1.390) 2.591 1.611 ( -0.199 0.246 0.105) 0.333 1.624 ( 2.280 0.261 -3.853) 4.484 1.693 ( 0.639 2.024 -1.148) 2.413 1.732 ( 1.192 -9.445 0.942) 9.566 1.755 ( -0.974 -2.081 2.596) 3.467 1.775 ( -3.971 -2.894 -0.246) 4.920 1.819 ( 0.821 0.559 0.581) 1.151 1.892 ( 0.204 -0.615 1.103) 1.279 1.912 ( -1.077 -0.867 0.137) 1.390 1.956 ( -0.874 -1.513 -0.339) 1.780 2.006 ( -1.312 -4.425 1.990) 5.026 2.023 ( 0.666 -3.369 3.770) 5.099 2.099 ( 3.171 -1.345 -0.302) 3.458 2.138 ( 3.346 -4.304 1.629) 5.690 2.201 ( -7.451 4.926 -3.291) 9.519 2.248 ( -6.802 0.443 -0.822) 6.866 2.313 ( 3.081 4.136 2.512) 5.736 2.400 ( 0.422 -1.858 -0.808) 2.070 2.459 ( 0.149 -0.683 -1.320) 1.493 2.502 ( 0.013 -4.140 -0.346) 4.154 2.546 ( 2.643 -0.384 -0.080) 2.672 2.580 ( 5.011 -1.626 1.387) 5.447 2.712 ( 2.229 2.240 1.011) 3.318 2.744 ( 5.050 2.782 0.192) 5.769 2.768 ( 1.941 1.988 1.552) 3.182 2.823 ( 5.432 -0.626 0.822) 5.529 2.855 ( 0.579 2.574 -5.482) 6.083 2.876 ( 0.904 2.167 1.236) 2.653 2.892 ( 2.680 -0.464 -0.516) 2.768 2.941 ( 5.464 -2.073 -3.672) 6.902 3.007 ( 2.885 -0.848 -2.454) 3.881 3.034 ( -0.917 -3.699 -3.012) 4.857 3.087 ( 3.209 0.944 0.491) 3.381 3.122 ( 0.168 -1.760 -2.140) 2.776 3.190 ( 0.678 4.580 2.684) 5.352 3.266 ( -1.399 0.739 1.085) 1.919 3.307 ( 4.233 -1.326 1.259) 4.611 3.347 ( 1.774 -0.844 1.211) 2.308 3.438 ( 5.941 1.131 0.400) 6.061 3.476 ( 3.926 -0.467 0.473) 3.982 3.498 ( 2.992 3.126 -0.531) 4.359 3.532 ( 2.422 4.277 -1.857) 5.254 3.607 ( 1.514 2.019 0.710) 2.622 3.675 ( 0.990 -1.635 0.728) 2.045 3.716 ( 1.373 0.851 -2.078) 2.632 3.736 ( 7.276 2.334 0.185) 7.644 3.787 ( 9.033 -1.116 0.566) 9.120 3.813 ( 2.753 -5.949 0.514) 6.575 3.997 ( 4.017 0.706 1.130) 4.232 4.014 ( 3.229 -1.068 1.405) 3.680 4.097 ( 0.122 2.633 -1.163) 2.882 4.143 ( 0.767 -1.233 -1.843) 2.346 4.193 ( 2.414 1.462 0.670) 2.900 4.268 ( 3.461 -4.551 -1.125) 5.827 4.327 ( 4.559 0.981 2.274) 5.188 4.341 ( 3.240 0.279 4.360) 5.439 4.452 ( 2.520 2.461 1.000) 3.661 4.471 ( 2.562 -0.206 -0.347) 2.594 4.543 ( 5.043 1.842 1.318) 5.528 4.601 ( 6.226 -1.356 1.263) 6.496 4.656 ( 2.626 -0.275 0.193) 2.648 4.705 ( 5.891 -2.558 -4.628) 7.916 4.860 ( -0.450 -0.478 0.307) 0.724 4.872 ( -0.383 -1.078 0.907) 1.460 4.956 ( 4.747 -0.163 -0.353) 4.763 4.996 ( 2.057 1.153 -0.663) 2.450 5.021 ( 6.059 -0.742 1.471) 6.279 5.127 ( -1.437 -4.250 -3.537) 5.713 5.213 ( 1.791 -0.477 -1.242) 2.231 5.240 ( 1.827 -2.626 -3.666) 4.866 5.278 ( 2.133 -1.238 4.258) 4.920 5.299 ( 0.288 -2.066 1.413) 2.520 5.442 ( -1.763 3.840 -0.286) 4.234 5.489 ( -2.788 0.057 0.293) 2.804 5.585 ( 0.474 0.318 0.277) 0.635 5.612 ( -0.021 -2.100 -2.262) 3.087 5.699 ( -0.207 4.263 1.539) 4.537 5.742 ( -2.817 1.532 0.004) 3.207 5.758 ( -3.478 -1.214 0.644) 3.740 5.789 ( 0.295 -1.614 1.420) 2.170 5.963 ( -1.458 1.289 0.611) 2.040 5.994 ( -0.991 -2.013 0.174) 2.250 6.047 ( -2.699 1.601 -0.923) 3.271 6.073 ( -2.006 -0.363 -0.171) 2.045 6.144 ( -3.537 1.382 -0.693) 3.860 6.179 ( -0.901 0.579 -0.439) 1.157 6.195 ( -3.646 -3.931 0.950) 5.445 6.225 ( -1.545 -2.668 0.594) 3.139 6.303 ( -1.868 -0.542 0.309) 1.970 6.311 ( -1.167 -0.572 2.501) 2.818 6.363 ( -1.580 0.918 -0.763) 1.981 6.369 ( -1.425 0.171 -1.038) 1.771 6.415 ( -5.385 3.706 -0.844) 6.591 6.481 ( -3.021 -0.678 -0.727) 3.181 6.554 ( -1.753 2.148 -0.988) 2.943 6.563 ( -3.171 1.899 3.325) 4.971 6.607 ( -1.751 -1.280 3.605) 4.207 6.628 ( 1.390 -2.218 -2.062) 3.332 6.645 ( -3.677 5.549 -1.412) 6.805 6.715 ( -1.015 -1.089 3.252) 3.577 6.842 ( 1.182 4.584 0.893) 4.817 7.009 ( -4.863 -7.908 -0.844) 9.322 7.336 ( -10.125 7.383 -5.981) 13.885 7.419 ( -6.661 -1.869 -0.185) 6.921 7.646 ( -1.153 1.108 0.089) 1.601 7.667 ( -2.028 -0.392 -0.320) 2.090 7.685 ( -1.157 2.402 0.120) 2.669 7.726 ( -0.839 -1.178 0.218) 1.463 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -7.777 6.250 -0.661) 9.999 0.808 ( 12.229 1.980 -0.046) 12.389 0.840 ( 0.252 0.423 4.154) 4.183 0.913 ( -1.160 -3.840 0.461) 4.037 0.954 ( -0.365 2.534 -0.858) 2.700 1.151 ( 8.654 -10.812 1.320) 13.912 1.299 ( 4.478 6.420 -4.042) 8.810 1.390 ( -5.636 -1.161 -0.988) 5.838 1.456 ( 0.196 6.451 -1.556) 6.639 1.513 ( -0.907 -0.225 -0.386) 1.011 1.538 ( 1.244 3.009 -2.409) 4.050 1.571 ( -0.973 2.434 5.611) 6.194 1.618 ( -3.142 -1.612 0.123) 3.534 1.669 ( -2.490 -0.540 3.551) 4.371 1.691 ( 2.675 2.388 -3.263) 4.848 1.703 ( 2.663 3.877 -0.694) 4.754 1.776 ( -1.709 -1.059 -1.513) 2.516 1.801 ( 0.237 1.855 1.925) 2.684 1.834 ( 1.008 0.349 -2.000) 2.267 1.857 ( -3.019 -1.381 -2.114) 3.936 1.890 ( -0.321 1.514 -0.261) 1.569 1.936 ( 2.072 2.153 1.623) 3.401 1.995 ( -0.348 -3.055 1.715) 3.520 2.019 ( -5.209 -1.075 -1.034) 5.418 2.051 ( -3.122 -2.863 -2.140) 4.745 2.155 ( 5.829 -7.315 2.719) 9.741 2.181 ( 1.702 -5.331 0.284) 5.603 2.215 ( 1.662 -3.610 3.134) 5.061 2.382 ( -1.296 -0.184 0.406) 1.370 2.407 ( -3.345 -2.083 1.025) 4.072 2.436 ( 0.146 0.265 2.242) 2.263 2.451 ( 3.364 -0.446 4.432) 5.582 2.627 ( 4.004 0.493 -2.225) 4.607 2.656 ( 1.262 -1.041 -1.039) 1.939 2.730 ( -0.642 0.460 -0.605) 0.995 2.770 ( -2.207 -1.824 -4.387) 5.239 2.831 ( 0.412 4.782 -2.392) 5.363 2.897 ( 5.473 1.699 -1.048) 5.826 2.909 ( 0.699 2.195 -0.229) 2.315 2.932 ( 4.079 1.973 0.665) 4.580 2.978 ( 3.076 -0.888 -2.349) 3.971 3.002 ( 0.250 0.372 -1.219) 1.299 3.057 ( 4.376 -0.590 -0.958) 4.518 3.077 ( 3.914 -0.066 -0.468) 3.942 3.107 ( -0.298 -1.072 -2.680) 2.902 3.148 ( 2.388 -2.348 -0.729) 3.428 3.227 ( 1.344 3.397 2.854) 4.636 3.276 ( 1.510 0.037 2.402) 2.838 3.358 ( 1.694 0.802 1.311) 2.287 3.400 ( 2.925 -0.056 1.927) 3.503 3.499 ( 0.975 2.091 -0.454) 2.352 3.535 ( 1.540 0.361 -1.105) 1.930 3.588 ( 2.978 2.022 -0.359) 3.617 3.635 ( 2.041 -2.243 0.292) 3.047 3.664 ( 4.379 1.970 -0.466) 4.824 3.728 ( 5.609 -2.039 -2.574) 6.499 3.772 ( 3.900 3.991 0.154) 5.583 3.893 ( 5.120 -5.391 0.855) 7.483 3.939 ( 8.898 2.603 -0.003) 9.271 3.996 ( 6.806 -2.204 -0.128) 7.155 4.088 ( 3.352 -0.157 2.372) 4.109 4.094 ( 3.902 -0.668 1.133) 4.118 4.124 ( 2.671 2.207 0.465) 3.496 4.175 ( 3.319 -1.804 -1.106) 3.936 4.293 ( 7.569 1.101 0.853) 7.696 4.338 ( 4.125 -1.837 1.908) 4.902 4.421 ( 5.914 0.957 2.193) 6.380 4.463 ( 5.453 -1.894 1.842) 6.059 4.546 ( 6.598 2.868 -1.059) 7.272 4.583 ( 6.868 1.339 -1.714) 7.204 4.669 ( 5.963 0.642 -1.165) 6.110 4.708 ( 2.789 0.324 1.837) 3.355 4.749 ( 6.595 -2.086 2.380) 7.315 4.817 ( 4.542 -4.272 -2.298) 6.646 4.855 ( 0.791 0.115 0.038) 0.801 4.873 ( 1.121 -1.027 1.740) 2.311 4.985 ( 0.837 5.332 -1.083) 5.505 5.091 ( 5.187 5.493 -2.011) 7.818 5.094 ( 0.881 -3.658 -2.058) 4.288 5.213 ( 7.147 -1.959 0.222) 7.414 5.238 ( 1.906 0.311 -2.338) 3.033 5.269 ( 1.572 -4.224 -3.566) 5.747 5.320 ( 0.327 -0.646 1.521) 1.684 5.336 ( 2.046 -2.723 3.153) 4.642 5.399 ( -1.141 1.164 0.395) 1.677 5.406 ( -3.898 0.712 1.298) 4.170 5.594 ( -0.088 1.367 -0.583) 1.488 5.611 ( -0.603 -0.362 -1.674) 1.816 5.654 ( -4.623 -0.095 -0.456) 4.646 5.679 ( -1.929 -2.372 1.966) 3.635 5.703 ( -0.362 6.727 1.830) 6.980 5.799 ( 0.611 -1.156 -0.481) 1.393 5.914 ( -3.617 0.670 0.105) 3.680 5.944 ( -5.257 -1.357 0.321) 5.439 5.975 ( -2.396 1.313 -0.326) 2.751 6.004 ( -3.625 -1.629 -0.478) 4.003 6.079 ( -4.232 -0.648 0.334) 4.294 6.092 ( -2.925 -1.453 0.033) 3.266 6.154 ( -3.153 -0.130 -0.204) 3.162 6.178 ( -3.212 -0.890 1.654) 3.721 6.242 ( -3.327 -0.508 1.063) 3.529 6.266 ( -5.748 -1.550 -0.830) 6.011 6.296 ( -3.983 3.306 2.452) 5.728 6.324 ( -2.505 0.529 0.173) 2.566 6.336 ( -2.169 0.642 -3.080) 3.821 6.399 ( -2.549 -1.979 1.506) 3.561 6.451 ( -4.818 2.372 -1.552) 5.590 6.507 ( -4.297 -0.531 0.667) 4.381 6.546 ( -2.920 5.405 -1.536) 6.333 6.585 ( -1.365 0.569 1.397) 2.035 6.660 ( -0.625 -3.387 1.265) 3.669 6.666 ( -2.150 -3.640 0.570) 4.266 6.859 ( 0.087 2.729 3.643) 4.553 6.905 ( -3.745 -1.835 -0.714) 4.231 7.195 ( -3.559 4.005 -6.042) 8.076 7.277 ( -5.766 -3.092 -0.858) 6.599 7.621 ( -1.155 0.505 -0.301) 1.296 7.627 ( -1.681 0.040 -0.717) 1.828 7.662 ( -0.865 2.202 0.566) 2.433 7.703 ( -1.282 -1.369 0.601) 1.970 ======================= Grid point 10 (8/36) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -4.710 4.766 -1.191) 6.805 0.656 ( -7.652 -4.546 0.815) 8.938 0.898 ( 0.931 7.990 -0.441) 8.056 1.061 ( 10.105 -4.930 -0.427) 11.252 1.183 ( 9.950 4.675 4.427) 11.852 1.229 ( -5.201 0.101 2.642) 5.834 1.301 ( -0.106 -0.531 -4.468) 4.500 1.370 ( 3.556 -6.763 2.139) 7.935 1.438 ( -0.991 0.104 -6.407) 6.484 1.472 ( -3.327 -3.588 -3.763) 6.172 1.534 ( 1.181 1.183 3.062) 3.488 1.566 ( -1.108 0.971 -0.264) 1.497 1.580 ( 0.110 -1.084 1.221) 1.637 1.593 ( -4.163 0.038 2.071) 4.650 1.697 ( -2.029 3.239 0.988) 3.948 1.711 ( -1.831 2.892 -0.718) 3.497 1.730 ( -1.041 1.048 1.237) 1.927 1.762 ( -3.216 0.554 -2.179) 3.924 1.800 ( 1.184 5.162 3.188) 6.181 1.853 ( -0.107 6.182 -1.342) 6.327 1.900 ( -2.466 2.100 -3.246) 4.586 1.945 ( 0.270 -2.118 0.463) 2.184 1.976 ( 0.256 -2.255 -0.783) 2.401 2.033 ( 4.551 -0.660 0.834) 4.673 2.067 ( 2.725 2.375 -0.318) 3.629 2.178 ( -1.206 -7.332 0.989) 7.496 2.195 ( -2.610 -3.321 0.819) 4.302 2.279 ( -2.216 0.885 0.629) 2.468 2.345 ( 7.513 -4.260 1.823) 8.827 2.442 ( 3.390 0.874 2.347) 4.215 2.466 ( 1.503 -5.977 0.140) 6.165 2.510 ( -1.830 -2.938 2.883) 4.505 2.647 ( -0.448 1.338 -3.599) 3.865 2.655 ( 0.729 4.294 -1.786) 4.708 2.710 ( -2.526 -3.230 0.762) 4.171 2.760 ( 1.262 -1.773 -2.188) 3.086 2.806 ( -0.427 -0.909 -1.276) 1.624 2.863 ( -2.724 -3.066 -0.894) 4.198 2.947 ( -1.429 6.716 -0.029) 6.866 3.006 ( 2.991 2.359 0.548) 3.849 3.021 ( 2.404 1.515 -0.969) 3.002 3.034 ( 0.580 1.155 -0.489) 1.382 3.110 ( 1.030 3.547 -0.294) 3.705 3.130 ( 1.046 -0.694 -0.182) 1.269 3.154 ( 2.248 -2.585 0.265) 3.436 3.186 ( 0.955 -3.139 -1.002) 3.431 3.244 ( 0.513 1.022 0.307) 1.184 3.278 ( -0.932 -0.467 1.264) 1.639 3.412 ( 2.537 3.766 1.752) 4.868 3.451 ( 1.332 2.274 0.780) 2.748 3.517 ( 0.632 -1.148 0.077) 1.313 3.545 ( -0.134 -1.461 -1.518) 2.111 3.628 ( 1.051 2.418 0.077) 2.638 3.653 ( 0.453 -0.922 0.112) 1.034 3.742 ( 2.549 0.686 0.551) 2.696 3.774 ( -0.268 -1.635 -1.052) 1.963 3.861 ( 2.541 4.440 -1.120) 5.237 3.983 ( 2.225 -4.922 0.693) 5.445 4.044 ( 0.405 -0.288 -1.362) 1.450 4.052 ( 1.961 -1.440 -0.585) 2.502 4.139 ( 1.729 1.061 0.595) 2.114 4.144 ( 0.509 0.452 3.142) 3.215 4.180 ( 1.784 2.061 -0.207) 2.733 4.250 ( 2.072 -4.015 0.168) 4.521 4.421 ( 3.572 3.375 1.424) 5.116 4.487 ( 4.934 -2.460 1.279) 5.659 4.555 ( 6.028 0.691 1.052) 6.158 4.571 ( 4.810 -0.648 1.122) 4.982 4.642 ( 0.401 3.332 -2.975) 4.485 4.681 ( 1.773 0.287 -1.610) 2.412 4.753 ( 1.873 -3.108 -2.790) 4.578 4.769 ( 1.049 -2.686 2.869) 4.067 4.855 ( 2.305 -0.753 0.634) 2.507 4.856 ( 2.821 -0.597 1.786) 3.391 4.950 ( 5.506 1.705 -0.464) 5.783 4.972 ( 6.447 -0.156 1.268) 6.572 5.036 ( 2.239 2.468 -1.083) 3.504 5.091 ( 1.583 -2.233 -1.004) 2.915 5.194 ( 1.899 1.607 -2.146) 3.285 5.233 ( -1.065 -0.760 -2.496) 2.818 5.252 ( -4.775 0.077 0.143) 4.778 5.283 ( -3.163 -2.660 1.555) 4.416 5.321 ( 4.999 3.491 -1.868) 6.377 5.371 ( 2.041 1.352 2.099) 3.225 5.401 ( 0.107 0.457 0.790) 0.919 5.435 ( 1.786 -3.080 -0.288) 3.572 5.579 ( 1.403 1.188 0.345) 1.871 5.592 ( 0.193 2.972 0.274) 2.991 5.617 ( -2.642 -1.403 -1.228) 3.234 5.625 ( -1.374 -1.016 0.971) 1.965 5.719 ( 2.218 5.572 2.345) 6.439 5.795 ( -1.001 2.674 -0.383) 2.881 5.835 ( -2.413 -1.915 0.311) 3.096 5.862 ( -1.038 -3.705 0.011) 3.848 5.922 ( -2.985 1.620 -0.900) 3.514 5.941 ( -3.380 -1.845 -0.112) 3.853 5.972 ( -3.164 -0.701 0.286) 3.253 6.001 ( -6.558 -1.545 -1.741) 6.959 6.070 ( -1.568 3.655 -1.332) 4.194 6.117 ( -2.911 3.760 2.158) 5.222 6.152 ( -1.442 -1.790 -0.736) 2.413 6.181 ( -3.954 1.965 0.686) 4.468 6.220 ( 0.493 -4.088 1.750) 4.474 6.281 ( -3.079 -2.592 1.425) 4.270 6.309 ( -0.197 1.990 -0.872) 2.182 6.367 ( -0.849 -0.368 -0.299) 0.972 6.401 ( -0.568 -2.068 -0.637) 2.237 6.425 ( -2.165 -1.699 -1.115) 2.969 6.510 ( -0.383 0.539 -1.764) 1.884 6.542 ( -2.946 -0.159 3.431) 4.525 6.597 ( -1.047 -1.006 -0.394) 1.504 6.678 ( 0.387 -4.555 -0.850) 4.650 6.840 ( -0.954 4.959 1.868) 5.385 6.875 ( -0.171 1.498 0.449) 1.573 7.153 ( -0.864 1.293 -2.578) 3.010 7.198 ( -1.675 -2.497 -0.399) 3.033 7.600 ( -0.616 0.674 -0.199) 0.935 7.602 ( -0.603 0.433 -0.398) 0.842 7.656 ( 0.352 0.783 0.117) 0.866 7.675 ( -1.252 -0.767 0.536) 1.563 ======================= Grid point 21 (9/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( -2.868 0.000 18.280) 18.504 0.375 ( 1.718 0.000 19.324) 19.400 0.576 ( 0.288 0.000 26.358) 26.360 1.057 ( 5.128 0.000 3.325) 6.112 1.141 ( -0.384 0.000 1.446) 1.496 1.175 ( 1.284 0.000 -9.666) 9.751 1.262 ( -1.752 0.000 2.654) 3.180 1.303 ( 0.976 0.000 -0.011) 0.976 1.324 ( -2.048 0.000 -0.796) 2.198 1.346 ( -1.573 0.000 -7.793) 7.950 1.428 ( -0.499 0.000 -13.848) 13.857 1.483 ( -4.532 0.000 -7.427) 8.700 1.623 ( 1.730 0.000 -6.173) 6.410 1.647 ( -2.706 0.000 -5.534) 6.161 1.720 ( -6.934 0.000 -8.123) 10.680 1.740 ( 6.626 0.000 -0.811) 6.675 1.744 ( 2.666 0.000 -1.892) 3.269 1.839 ( 5.608 0.000 6.950) 8.931 1.865 ( -1.497 0.000 1.469) 2.097 1.934 ( -0.425 0.000 0.456) 0.624 1.966 ( 2.653 0.000 1.599) 3.098 2.034 ( -3.469 0.000 0.672) 3.534 2.086 ( -5.158 0.000 4.929) 7.135 2.111 ( -3.012 0.000 3.521) 4.634 2.153 ( 1.607 0.000 -0.075) 1.609 2.160 ( 5.948 0.000 5.932) 8.401 2.242 ( 0.406 0.000 3.909) 3.930 2.296 ( -2.388 0.000 -0.280) 2.404 2.312 ( 1.035 0.000 3.268) 3.428 2.412 ( 2.717 0.000 1.726) 3.218 2.463 ( -5.385 0.000 -5.791) 7.908 2.493 ( 0.144 0.000 -0.379) 0.405 2.534 ( -0.938 0.000 1.452) 1.728 2.536 ( -4.640 0.000 -0.152) 4.642 2.615 ( 1.524 0.000 6.129) 6.316 2.664 ( -1.803 0.000 0.093) 1.805 2.665 ( 2.199 0.000 -4.321) 4.848 2.732 ( -0.483 0.000 4.322) 4.349 2.797 ( 3.912 0.000 -1.689) 4.261 2.876 ( -2.269 0.000 -0.573) 2.340 2.910 ( -1.184 0.000 0.025) 1.184 2.952 ( -0.132 0.000 -1.745) 1.750 2.969 ( 4.138 0.000 -0.706) 4.198 3.050 ( 2.287 0.000 1.876) 2.958 3.074 ( -2.299 0.000 -0.741) 2.415 3.120 ( -2.947 0.000 -1.732) 3.419 3.205 ( -2.348 0.000 0.177) 2.355 3.228 ( -0.051 0.000 -1.371) 1.372 3.247 ( 2.033 0.000 -2.542) 3.255 3.275 ( 0.835 0.000 5.451) 5.515 3.342 ( -0.397 0.000 -1.524) 1.575 3.390 ( 0.424 0.000 1.563) 1.619 3.430 ( 0.034 0.000 0.504) 0.505 3.482 ( -1.422 0.000 1.081) 1.786 3.567 ( 0.889 0.000 -1.633) 1.859 3.593 ( 0.185 0.000 -3.369) 3.374 3.616 ( -1.190 0.000 0.263) 1.218 3.716 ( 1.002 0.000 -2.547) 2.737 3.744 ( -0.340 0.000 0.097) 0.353 3.771 ( 1.398 0.000 -4.036) 4.272 4.022 ( -0.267 0.000 -0.018) 0.268 4.025 ( 1.828 0.000 6.211) 6.475 4.049 ( -0.920 0.000 2.383) 2.554 4.126 ( -1.059 0.000 0.337) 1.111 4.126 ( 0.609 0.000 -0.068) 0.613 4.232 ( 1.137 0.000 -0.568) 1.271 4.281 ( -0.252 0.000 -2.343) 2.356 4.330 ( -0.816 0.000 -0.762) 1.117 4.366 ( 4.489 0.000 -1.693) 4.798 4.479 ( -0.125 0.000 0.054) 0.136 4.481 ( -1.887 0.000 1.476) 2.395 4.530 ( 1.842 0.000 -3.035) 3.550 4.601 ( 0.586 0.000 -3.314) 3.366 4.612 ( -1.038 0.000 -3.843) 3.981 4.809 ( 3.969 0.000 2.587) 4.738 4.900 ( -1.772 0.000 -0.445) 1.827 4.924 ( -0.170 0.000 3.894) 3.897 4.988 ( -1.393 0.000 -1.560) 2.091 4.994 ( -1.118 0.000 4.001) 4.154 5.065 ( 2.927 0.000 3.754) 4.761 5.120 ( -1.469 0.000 -3.457) 3.756 5.242 ( -1.127 0.000 -1.210) 1.653 5.366 ( 0.338 0.000 0.542) 0.639 5.390 ( -0.168 0.000 3.563) 3.567 5.414 ( 0.503 0.000 -6.829) 6.848 5.508 ( -0.389 0.000 -3.854) 3.873 5.609 ( -0.093 0.000 -0.229) 0.247 5.653 ( -0.301 0.000 0.243) 0.387 5.702 ( -0.927 0.000 3.329) 3.456 5.710 ( 1.183 0.000 3.968) 4.141 5.847 ( 0.750 0.000 3.125) 3.214 5.972 ( 1.320 0.000 -3.108) 3.376 5.981 ( -0.735 0.000 0.542) 0.913 6.038 ( 1.139 0.000 -1.461) 1.852 6.054 ( 2.099 0.000 -0.245) 2.113 6.090 ( 0.208 0.000 0.720) 0.749 6.105 ( -2.516 0.000 1.574) 2.968 6.162 ( 0.246 0.000 0.139) 0.283 6.233 ( 0.734 0.000 -0.224) 0.768 6.248 ( 0.981 0.000 -0.420) 1.067 6.319 ( 0.239 0.000 -0.631) 0.675 6.351 ( 0.289 0.000 1.333) 1.364 6.383 ( 1.444 0.000 0.434) 1.507 6.396 ( -1.576 0.000 -2.937) 3.333 6.413 ( -0.956 0.000 -1.145) 1.492 6.490 ( 3.476 0.000 -2.257) 4.144 6.501 ( 0.057 0.000 -0.645) 0.647 6.545 ( -0.474 0.000 -0.113) 0.487 6.603 ( -0.257 0.000 1.305) 1.330 6.632 ( 3.003 0.000 1.015) 3.170 6.678 ( 0.288 0.000 0.271) 0.396 6.715 ( 1.531 0.000 -1.018) 1.838 6.882 ( 1.114 0.000 2.986) 3.187 7.247 ( -9.189 0.000 -4.163) 10.088 7.257 ( -0.774 0.000 6.098) 6.147 7.590 ( -2.361 0.000 -4.921) 5.458 7.662 ( -0.151 0.000 0.445) 0.470 7.670 ( 0.736 0.000 0.123) 0.746 7.711 ( -0.396 0.000 2.219) 2.254 7.777 ( -0.025 0.000 1.500) 1.500 ======================= Grid point 22 (10/36) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 11.461 0.000 5.180) 12.577 0.568 ( 13.143 0.000 13.321) 18.714 0.888 ( 16.947 0.000 11.696) 20.591 0.976 ( -11.116 0.000 6.354) 12.804 1.122 ( -2.381 0.000 1.769) 2.966 1.206 ( 0.233 0.000 -9.882) 9.884 1.264 ( 2.686 0.000 -0.351) 2.709 1.268 ( -4.489 0.000 -0.021) 4.489 1.309 ( 0.904 0.000 -4.698) 4.785 1.348 ( 4.378 0.000 -0.589) 4.417 1.447 ( 0.814 0.000 -3.933) 4.016 1.449 ( 1.925 0.000 -8.627) 8.839 1.557 ( -6.642 0.000 -3.553) 7.532 1.594 ( -0.302 0.000 -2.237) 2.258 1.667 ( 2.664 0.000 -6.545) 7.067 1.782 ( -2.213 0.000 -4.020) 4.589 1.793 ( -1.879 0.000 0.669) 1.994 1.823 ( 1.339 0.000 -2.327) 2.685 1.879 ( 1.184 0.000 5.944) 6.061 1.896 ( -4.181 0.000 -2.004) 4.637 2.000 ( -1.121 0.000 1.695) 2.032 2.011 ( -1.671 0.000 2.595) 3.086 2.052 ( -0.834 0.000 1.210) 1.470 2.056 ( -0.815 0.000 2.107) 2.259 2.168 ( -8.491 0.000 2.250) 8.784 2.249 ( 2.964 0.000 0.044) 2.964 2.264 ( 2.249 0.000 1.943) 2.972 2.280 ( 4.882 0.000 6.675) 8.270 2.365 ( 8.859 0.000 5.125) 10.235 2.446 ( -2.595 0.000 1.103) 2.820 2.469 ( 3.862 0.000 -2.079) 4.386 2.478 ( 0.161 0.000 -0.904) 0.918 2.544 ( 2.615 0.000 -1.679) 3.107 2.563 ( 4.087 0.000 -0.983) 4.204 2.657 ( 1.462 0.000 -0.622) 1.588 2.660 ( 1.224 0.000 3.444) 3.655 2.753 ( 4.234 0.000 1.330) 4.438 2.792 ( 5.505 0.000 1.353) 5.669 2.859 ( 0.188 0.000 -1.460) 1.472 2.879 ( -2.853 0.000 -0.806) 2.965 2.897 ( 0.977 0.000 -1.794) 2.043 2.947 ( -0.548 0.000 -3.145) 3.192 2.948 ( -0.429 0.000 1.682) 1.736 3.051 ( 1.831 0.000 -1.514) 2.376 3.097 ( -0.437 0.000 -4.271) 4.294 3.131 ( 4.179 0.000 3.462) 5.427 3.212 ( 4.356 0.000 -1.019) 4.473 3.214 ( 0.018 0.000 1.076) 1.076 3.317 ( 1.942 0.000 2.769) 3.382 3.351 ( 2.147 0.000 0.165) 2.153 3.364 ( 5.813 0.000 -3.645) 6.861 3.467 ( 6.356 0.000 2.423) 6.802 3.471 ( 0.929 0.000 0.891) 1.288 3.501 ( 6.621 0.000 0.447) 6.636 3.602 ( 0.274 0.000 0.637) 0.693 3.644 ( 2.574 0.000 -3.439) 4.295 3.668 ( 5.963 0.000 -1.182) 6.079 3.733 ( 1.147 0.000 0.385) 1.210 3.802 ( 9.297 0.000 -0.622) 9.317 3.822 ( 3.650 0.000 -6.347) 7.321 4.041 ( 2.006 0.000 -0.360) 2.038 4.042 ( 2.382 0.000 3.393) 4.145 4.097 ( 3.372 0.000 5.695) 6.618 4.142 ( 1.551 0.000 1.127) 1.917 4.215 ( 4.942 0.000 1.072) 5.057 4.316 ( 5.953 0.000 -0.450) 5.970 4.340 ( 5.086 0.000 -2.968) 5.889 4.348 ( 2.731 0.000 -1.843) 3.295 4.433 ( 1.067 0.000 -1.916) 2.193 4.490 ( 2.944 0.000 3.061) 4.247 4.505 ( 2.891 0.000 -1.556) 3.283 4.616 ( 5.668 0.000 -0.783) 5.721 4.626 ( 3.755 0.000 -4.025) 5.504 4.674 ( 6.353 0.000 -3.066) 7.055 4.862 ( -0.941 0.000 -0.392) 1.020 4.901 ( -1.356 0.000 3.135) 3.415 4.955 ( -0.900 0.000 1.687) 1.912 4.980 ( 0.200 0.000 0.151) 0.250 5.067 ( 9.846 0.000 -3.568) 10.473 5.113 ( 0.811 0.000 -3.503) 3.596 5.147 ( 4.602 0.000 3.297) 5.661 5.224 ( -0.215 0.000 -2.656) 2.664 5.369 ( -0.386 0.000 0.313) 0.497 5.386 ( -0.205 0.000 2.641) 2.649 5.409 ( -0.686 0.000 -5.374) 5.417 5.500 ( 0.075 0.000 -5.433) 5.434 5.574 ( -3.241 0.000 0.910) 3.366 5.627 ( -1.698 0.000 -0.703) 1.838 5.669 ( -1.843 0.000 1.765) 2.552 5.717 ( -1.293 0.000 4.865) 5.034 5.817 ( -3.686 0.000 3.273) 4.929 5.879 ( -5.102 0.000 2.691) 5.768 5.946 ( -1.953 0.000 -0.479) 2.011 6.009 ( -5.157 0.000 -0.886) 5.232 6.065 ( -0.679 0.000 -2.742) 2.825 6.095 ( 0.434 0.000 1.022) 1.111 6.108 ( 1.760 0.000 2.487) 3.047 6.150 ( -2.177 0.000 0.567) 2.249 6.225 ( -2.155 0.000 -1.945) 2.903 6.255 ( -0.715 0.000 -0.672) 0.982 6.305 ( -3.304 0.000 1.162) 3.502 6.319 ( -0.762 0.000 -0.882) 1.165 6.339 ( -3.605 0.000 -3.814) 5.248 6.388 ( -2.150 0.000 -0.713) 2.265 6.389 ( -0.882 0.000 1.200) 1.489 6.459 ( -3.185 0.000 1.443) 3.497 6.472 ( -3.126 0.000 -2.662) 4.106 6.504 ( -2.861 0.000 -0.606) 2.925 6.607 ( -2.409 0.000 -2.029) 3.149 6.656 ( 0.111 0.000 2.340) 2.343 6.697 ( -1.248 0.000 0.584) 1.378 6.792 ( 5.914 0.000 -0.870) 5.978 6.880 ( -0.896 0.000 2.801) 2.941 6.958 ( -10.081 0.000 1.500) 10.192 7.166 ( -7.551 0.000 6.553) 9.998 7.456 ( -7.653 0.000 -1.560) 7.810 7.646 ( -1.276 0.000 0.218) 1.294 7.655 ( -0.851 0.000 1.308) 1.561 7.685 ( -1.920 0.000 1.958) 2.742 7.754 ( -0.941 0.000 1.266) 1.577 ======================= Grid point 23 (11/36) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( -12.941 0.000 4.048) 13.559 0.686 ( 12.797 0.000 -8.627) 15.433 0.896 ( 12.847 0.000 8.859) 15.605 0.902 ( -8.398 0.000 0.628) 8.421 1.018 ( -12.131 0.000 -2.805) 12.451 1.193 ( 4.128 0.000 -4.706) 6.261 1.292 ( 2.706 0.000 -4.959) 5.649 1.325 ( 0.519 0.000 -0.595) 0.790 1.435 ( 8.559 0.000 5.336) 10.087 1.468 ( -1.906 0.000 -2.522) 3.162 1.470 ( 0.878 0.000 -3.105) 3.227 1.487 ( 7.624 0.000 -0.275) 7.629 1.514 ( 6.127 0.000 -7.040) 9.333 1.646 ( 4.640 0.000 0.756) 4.701 1.658 ( -4.433 0.000 -1.041) 4.553 1.733 ( -7.023 0.000 -2.132) 7.339 1.752 ( 0.466 0.000 -0.970) 1.076 1.786 ( -3.173 0.000 3.712) 4.883 1.826 ( -0.362 0.000 -1.064) 1.124 1.869 ( -3.725 0.000 2.191) 4.322 1.878 ( -7.973 0.000 3.753) 8.812 1.973 ( 0.302 0.000 6.357) 6.364 2.036 ( -1.084 0.000 3.599) 3.758 2.041 ( 0.093 0.000 -0.298) 0.312 2.180 ( 8.222 0.000 -4.432) 9.341 2.218 ( -1.602 0.000 -0.469) 1.669 2.323 ( 1.340 0.000 1.071) 1.715 2.365 ( -4.558 0.000 2.658) 5.277 2.388 ( -2.538 0.000 1.985) 3.222 2.426 ( -3.352 0.000 2.875) 4.416 2.483 ( 3.699 0.000 0.107) 3.700 2.558 ( 0.261 0.000 0.485) 0.551 2.596 ( 4.621 0.000 4.974) 6.789 2.634 ( 0.049 0.000 -5.226) 5.226 2.668 ( 2.036 0.000 3.154) 3.754 2.748 ( 0.324 0.000 -4.195) 4.207 2.779 ( 6.292 0.000 -2.429) 6.744 2.823 ( 2.289 0.000 2.054) 3.076 2.880 ( 1.897 0.000 2.220) 2.920 2.882 ( 1.128 0.000 -0.770) 1.366 2.963 ( 6.057 0.000 -5.048) 7.884 2.977 ( 3.190 0.000 -2.458) 4.027 3.003 ( -4.464 0.000 1.608) 4.745 3.043 ( 4.192 0.000 -0.319) 4.204 3.141 ( 2.514 0.000 -1.876) 3.137 3.204 ( 2.368 0.000 0.760) 2.487 3.237 ( 1.357 0.000 3.198) 3.474 3.296 ( 2.047 0.000 -0.018) 2.047 3.329 ( -0.143 0.000 0.918) 0.929 3.422 ( 3.181 0.000 3.407) 4.661 3.455 ( 3.686 0.000 -4.639) 5.925 3.523 ( 3.377 0.000 1.124) 3.560 3.593 ( 4.171 0.000 2.471) 4.848 3.625 ( 1.513 0.000 0.165) 1.522 3.646 ( 0.034 0.000 -1.801) 1.801 3.677 ( 8.643 0.000 0.634) 8.666 3.776 ( 1.874 0.000 -0.598) 1.967 3.869 ( 10.782 0.000 -2.868) 11.157 3.896 ( 3.127 0.000 -6.255) 6.993 4.020 ( 6.276 0.000 -0.908) 6.341 4.092 ( 2.357 0.000 -0.858) 2.508 4.166 ( 3.089 0.000 6.705) 7.382 4.185 ( 9.616 0.000 4.428) 10.586 4.208 ( 6.798 0.000 3.467) 7.631 4.307 ( 2.987 0.000 -1.637) 3.406 4.404 ( 2.518 0.000 -0.173) 2.524 4.423 ( 4.136 0.000 -2.506) 4.836 4.452 ( 6.118 0.000 -2.378) 6.564 4.533 ( 8.319 0.000 1.755) 8.502 4.556 ( 2.721 0.000 3.908) 4.762 4.616 ( 7.318 0.000 -3.704) 8.202 4.729 ( 4.973 0.000 -0.799) 5.037 4.768 ( 8.525 0.000 -3.675) 9.283 4.852 ( 8.996 0.000 -3.076) 9.507 4.871 ( -0.730 0.000 2.908) 2.998 4.888 ( 3.341 0.000 3.751) 5.023 4.932 ( -0.506 0.000 2.579) 2.628 4.999 ( 2.203 0.000 1.406) 2.613 5.126 ( 0.694 0.000 -0.666) 0.962 5.185 ( 1.634 0.000 -1.737) 2.385 5.236 ( 2.070 0.000 0.497) 2.129 5.264 ( 3.832 0.000 -3.918) 5.480 5.363 ( 0.992 0.000 0.069) 0.995 5.376 ( -2.254 0.000 -1.487) 2.700 5.399 ( 2.156 0.000 1.685) 2.737 5.465 ( -4.471 0.000 -2.750) 5.249 5.538 ( 1.526 0.000 -0.758) 1.704 5.597 ( -0.828 0.000 -1.136) 1.406 5.647 ( -4.686 0.000 3.620) 5.921 5.650 ( 0.152 0.000 0.340) 0.372 5.708 ( -5.241 0.000 1.952) 5.593 5.806 ( -3.559 0.000 -1.236) 3.768 5.901 ( -3.572 0.000 -0.687) 3.638 5.902 ( -2.508 0.000 -1.046) 2.717 6.027 ( -3.154 0.000 1.563) 3.520 6.061 ( -6.129 0.000 0.995) 6.209 6.081 ( -2.073 0.000 -0.492) 2.130 6.117 ( -1.584 0.000 2.372) 2.852 6.149 ( -4.727 0.000 -2.120) 5.180 6.167 ( -7.319 0.000 -0.405) 7.331 6.255 ( -5.435 0.000 0.011) 5.435 6.265 ( -2.299 0.000 -1.732) 2.878 6.274 ( -1.481 0.000 -1.205) 1.909 6.293 ( -5.498 0.000 -0.934) 5.577 6.349 ( -1.806 0.000 -1.224) 2.182 6.400 ( -1.444 0.000 -0.259) 1.467 6.429 ( -1.297 0.000 1.971) 2.359 6.452 ( -1.214 0.000 0.200) 1.230 6.517 ( -4.170 0.000 -1.108) 4.315 6.622 ( -4.812 0.000 -0.285) 4.821 6.690 ( 2.142 0.000 0.579) 2.219 6.804 ( -1.539 0.000 3.481) 3.806 6.857 ( -1.721 0.000 1.511) 2.290 6.957 ( 4.616 0.000 -8.121) 9.341 6.978 ( -9.039 0.000 7.981) 12.058 7.297 ( -6.684 0.000 -2.742) 7.224 7.617 ( -1.297 0.000 0.394) 1.355 7.641 ( -2.065 0.000 1.806) 2.743 7.643 ( -0.247 0.000 0.892) 0.925 7.730 ( -1.428 0.000 0.565) 1.535 ======================= Grid point 24 (12/36) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( -2.729 0.000 0.584) 2.790 0.681 ( -5.042 0.000 -2.408) 5.588 0.791 ( -7.871 0.000 -2.574) 8.281 0.986 ( 9.520 0.000 -12.404) 15.636 1.154 ( 7.818 0.000 5.848) 9.763 1.220 ( -0.205 0.000 -2.278) 2.287 1.325 ( -0.174 0.000 0.022) 0.176 1.382 ( 4.498 0.000 -6.759) 8.119 1.405 ( -5.379 0.000 -2.478) 5.923 1.500 ( 3.071 0.000 -1.175) 3.288 1.507 ( 0.196 0.000 1.669) 1.680 1.548 ( -2.634 0.000 0.415) 2.666 1.577 ( 0.176 0.000 -4.489) 4.492 1.616 ( -5.023 0.000 -3.063) 5.883 1.630 ( -0.186 0.000 0.579) 0.608 1.671 ( -3.974 0.000 7.895) 8.839 1.693 ( 3.058 0.000 3.413) 4.583 1.781 ( 1.504 0.000 -1.019) 1.816 1.793 ( 1.844 0.000 0.699) 1.972 1.857 ( 0.550 0.000 0.082) 0.556 1.887 ( 2.556 0.000 2.059) 3.282 1.960 ( -2.948 0.000 7.178) 7.759 2.006 ( 0.751 0.000 0.414) 0.858 2.060 ( 1.328 0.000 1.997) 2.398 2.152 ( -4.073 0.000 0.201) 4.078 2.201 ( -7.163 0.000 8.388) 11.030 2.274 ( -2.080 0.000 0.334) 2.107 2.347 ( -5.025 0.000 -2.809) 5.756 2.404 ( 8.210 0.000 -2.553) 8.598 2.448 ( 8.450 0.000 0.495) 8.465 2.529 ( -2.421 0.000 0.537) 2.480 2.532 ( -4.115 0.000 -5.093) 6.548 2.563 ( 2.341 0.000 -1.676) 2.879 2.641 ( -1.885 0.000 -0.596) 1.977 2.750 ( 3.649 0.000 5.884) 6.923 2.812 ( 3.772 0.000 -1.355) 4.008 2.847 ( 0.077 0.000 0.024) 0.080 2.880 ( -1.088 0.000 1.164) 1.593 2.904 ( -2.164 0.000 2.060) 2.988 2.914 ( 1.399 0.000 1.286) 1.901 2.945 ( 5.681 0.000 -0.943) 5.759 3.027 ( 1.078 0.000 -0.311) 1.122 3.085 ( 3.943 0.000 -2.609) 4.728 3.094 ( 0.336 0.000 -0.080) 0.345 3.173 ( 0.605 0.000 -1.449) 1.570 3.218 ( -1.219 0.000 -1.311) 1.790 3.257 ( 0.708 0.000 3.403) 3.476 3.297 ( -1.106 0.000 -0.827) 1.381 3.333 ( 0.381 0.000 -2.189) 2.222 3.463 ( 0.459 0.000 4.835) 4.857 3.525 ( 2.534 0.000 -2.672) 3.682 3.579 ( 1.504 0.000 1.854) 2.388 3.645 ( 0.731 0.000 5.551) 5.599 3.657 ( 1.381 0.000 -3.535) 3.795 3.660 ( 0.977 0.000 -1.657) 1.923 3.770 ( -0.847 0.000 -1.925) 2.103 3.832 ( 4.465 0.000 1.441) 4.691 3.941 ( 1.160 0.000 -5.775) 5.890 4.033 ( 2.582 0.000 -1.972) 3.249 4.064 ( 1.219 0.000 -0.564) 1.344 4.143 ( 2.142 0.000 -0.509) 2.202 4.196 ( -0.316 0.000 7.334) 7.340 4.311 ( 0.072 0.000 4.944) 4.945 4.328 ( 1.064 0.000 -0.536) 1.191 4.343 ( 2.862 0.000 1.225) 3.113 4.506 ( 3.567 0.000 -2.344) 4.268 4.515 ( 2.578 0.000 -2.930) 3.903 4.564 ( 3.509 0.000 -2.853) 4.523 4.598 ( 2.255 0.000 2.402) 3.294 4.700 ( 5.368 0.000 2.699) 6.008 4.730 ( 2.444 0.000 -3.600) 4.351 4.873 ( -0.254 0.000 0.438) 0.506 4.882 ( 8.556 0.000 -0.964) 8.610 4.892 ( 3.278 0.000 3.110) 4.519 4.918 ( 0.950 0.000 3.043) 3.187 4.988 ( 4.344 0.000 1.820) 4.710 5.027 ( 3.767 0.000 -0.714) 3.834 5.062 ( 3.053 0.000 1.344) 3.336 5.167 ( 4.559 0.000 -0.623) 4.602 5.226 ( 2.415 0.000 0.015) 2.415 5.250 ( 0.016 0.000 -2.463) 2.463 5.261 ( -3.911 0.000 0.082) 3.912 5.314 ( 1.250 0.000 -0.640) 1.404 5.371 ( -4.437 0.000 1.162) 4.587 5.423 ( -3.428 0.000 0.161) 3.432 5.487 ( 4.295 0.000 -1.003) 4.411 5.540 ( 3.108 0.000 -1.026) 3.273 5.563 ( -1.847 0.000 1.862) 2.622 5.579 ( -1.719 0.000 -1.550) 2.314 5.679 ( 1.745 0.000 0.278) 1.767 5.687 ( -5.493 0.000 0.165) 5.495 5.714 ( 3.198 0.000 0.026) 3.198 5.852 ( 0.698 0.000 -1.648) 1.789 5.878 ( -1.761 0.000 -0.010) 1.761 5.895 ( -4.970 0.000 0.329) 4.981 5.956 ( -7.953 0.000 -3.299) 8.610 5.985 ( -1.483 0.000 0.689) 1.635 6.028 ( -4.746 0.000 -0.353) 4.759 6.030 ( -4.765 0.000 1.528) 5.004 6.057 ( -4.023 0.000 -0.345) 4.038 6.139 ( -2.831 0.000 -2.571) 3.824 6.161 ( -2.761 0.000 -1.755) 3.272 6.270 ( -0.277 0.000 -2.100) 2.118 6.295 ( 2.090 0.000 2.474) 3.238 6.329 ( -0.314 0.000 -1.253) 1.291 6.369 ( -2.076 0.000 4.744) 5.178 6.414 ( 0.160 0.000 -2.483) 2.488 6.432 ( -1.048 0.000 -1.941) 2.206 6.468 ( -0.222 0.000 0.579) 0.620 6.542 ( -2.063 0.000 -4.867) 5.286 6.736 ( -0.250 0.000 -0.734) 0.775 6.753 ( -3.981 0.000 5.359) 6.676 6.770 ( -2.246 0.000 3.413) 4.086 6.884 ( -0.810 0.000 6.042) 6.096 7.039 ( 3.551 0.000 -6.053) 7.018 7.207 ( -1.492 0.000 -3.193) 3.524 7.597 ( -0.604 0.000 1.027) 1.191 7.611 ( -0.495 0.000 1.692) 1.763 7.648 ( 0.728 0.000 0.151) 0.743 7.694 ( -1.877 0.000 0.359) 1.911 ======================= Grid point 25 (13/36) ======================= q-point: (-0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 9.256 0.000 2.345) 9.549 0.719 ( 8.548 0.000 -0.897) 8.595 0.721 ( 1.786 0.000 -3.806) 4.204 0.974 ( -9.238 0.000 -9.676) 13.378 1.129 ( -5.953 0.000 4.356) 7.377 1.200 ( -8.549 0.000 -3.706) 9.317 1.320 ( 7.756 0.000 -5.666) 9.605 1.381 ( -1.527 0.000 -1.944) 2.472 1.410 ( -2.132 0.000 -2.127) 3.012 1.491 ( -2.158 0.000 -2.758) 3.502 1.553 ( 0.131 0.000 -3.347) 3.350 1.555 ( -0.858 0.000 -0.738) 1.131 1.595 ( 4.636 0.000 1.976) 5.040 1.602 ( 5.597 0.000 1.580) 5.815 1.623 ( 1.133 0.000 0.876) 1.432 1.683 ( 7.308 0.000 5.190) 8.963 1.694 ( -7.004 0.000 -3.765) 7.952 1.793 ( 0.739 0.000 2.805) 2.901 1.818 ( -3.740 0.000 5.131) 6.349 1.843 ( -1.032 0.000 3.497) 3.646 1.904 ( -4.218 0.000 2.775) 5.049 1.906 ( 6.031 0.000 1.499) 6.215 2.029 ( -1.346 0.000 0.485) 1.431 2.067 ( 2.107 0.000 3.888) 4.423 2.089 ( 1.305 0.000 4.471) 4.657 2.233 ( -1.789 0.000 -3.065) 3.549 2.234 ( -4.427 0.000 -6.094) 7.532 2.297 ( 10.362 0.000 4.205) 11.183 2.374 ( -6.372 0.000 -3.831) 7.435 2.423 ( -5.894 0.000 2.883) 6.561 2.527 ( 0.127 0.000 -1.890) 1.894 2.548 ( -4.408 0.000 0.148) 4.410 2.607 ( 3.256 0.000 -1.633) 3.642 2.665 ( 3.025 0.000 0.143) 3.028 2.788 ( 1.448 0.000 -0.037) 1.448 2.835 ( -0.866 0.000 5.465) 5.533 2.845 ( -0.520 0.000 1.575) 1.659 2.870 ( 2.196 0.000 0.986) 2.407 2.925 ( 2.122 0.000 -0.819) 2.275 2.926 ( -0.923 0.000 0.612) 1.107 3.024 ( -0.974 0.000 -0.257) 1.008 3.035 ( -0.214 0.000 0.268) 0.343 3.053 ( -1.114 0.000 0.512) 1.226 3.112 ( -0.818 0.000 0.138) 0.829 3.157 ( -4.343 0.000 -1.716) 4.670 3.166 ( -1.499 0.000 -2.536) 2.946 3.260 ( -0.955 0.000 1.437) 1.725 3.283 ( 0.173 0.000 -1.597) 1.607 3.339 ( 0.177 0.000 -3.615) 3.619 3.435 ( -3.073 0.000 5.393) 6.207 3.546 ( -0.790 0.000 -1.271) 1.497 3.592 ( -0.424 0.000 2.681) 2.714 3.640 ( -1.497 0.000 5.657) 5.851 3.662 ( -0.585 0.000 -4.525) 4.563 3.673 ( 0.492 0.000 -1.156) 1.256 3.726 ( -2.851 0.000 -2.118) 3.552 3.893 ( 1.008 0.000 -0.195) 1.026 3.937 ( -1.999 0.000 -3.176) 3.753 4.034 ( -1.603 0.000 -1.573) 2.246 4.048 ( -3.293 0.000 -1.209) 3.508 4.146 ( -2.447 0.000 -1.831) 3.056 4.165 ( -2.532 0.000 6.470) 6.948 4.276 ( -2.389 0.000 0.337) 2.413 4.322 ( -2.401 0.000 4.431) 5.039 4.332 ( -3.246 0.000 1.648) 3.640 4.455 ( -6.564 0.000 -2.986) 7.211 4.520 ( -3.634 0.000 -1.931) 4.115 4.580 ( -0.367 0.000 -2.758) 2.783 4.589 ( -3.211 0.000 0.039) 3.211 4.701 ( -6.092 0.000 0.895) 6.158 4.724 ( -3.671 0.000 -1.615) 4.010 4.860 ( -0.784 0.000 0.799) 1.120 4.894 ( -4.553 0.000 5.086) 6.827 4.912 ( -1.047 0.000 2.857) 3.043 4.952 ( -4.119 0.000 -1.868) 4.522 4.980 ( -3.166 0.000 1.124) 3.359 5.040 ( -0.885 0.000 2.925) 3.056 5.110 ( -7.691 0.000 -2.686) 8.146 5.174 ( -1.237 0.000 1.004) 1.593 5.187 ( 4.330 0.000 -2.827) 5.171 5.256 ( 2.032 0.000 -2.899) 3.540 5.315 ( 3.723 0.000 4.752) 6.037 5.329 ( -2.825 0.000 0.596) 2.887 5.342 ( -1.473 0.000 0.405) 1.528 5.401 ( 4.263 0.000 0.402) 4.282 5.465 ( -5.757 0.000 -2.389) 6.233 5.527 ( -1.413 0.000 0.413) 1.472 5.555 ( -2.949 0.000 -0.076) 2.950 5.597 ( 3.223 0.000 -0.989) 3.371 5.614 ( -2.322 0.000 -1.701) 2.878 5.685 ( 6.020 0.000 0.085) 6.021 5.772 ( -0.465 0.000 -0.050) 0.468 5.862 ( 4.082 0.000 -0.093) 4.083 5.883 ( 2.141 0.000 -0.072) 2.142 5.887 ( 0.665 0.000 -1.371) 1.523 5.966 ( 3.294 0.000 -0.971) 3.434 5.991 ( 2.513 0.000 0.829) 2.646 6.005 ( 3.276 0.000 0.171) 3.280 6.023 ( 3.816 0.000 -0.284) 3.827 6.081 ( 9.629 0.000 -1.299) 9.717 6.125 ( 0.932 0.000 -1.052) 1.406 6.148 ( 1.992 0.000 -2.044) 2.854 6.244 ( -1.991 0.000 -2.527) 3.217 6.313 ( -1.303 0.000 2.411) 2.740 6.342 ( 2.175 0.000 2.234) 3.118 6.355 ( 1.231 0.000 -0.626) 1.381 6.420 ( 0.166 0.000 -1.372) 1.382 6.432 ( 0.947 0.000 -2.124) 2.325 6.483 ( 1.232 0.000 2.637) 2.911 6.534 ( 1.114 0.000 -6.359) 6.456 6.661 ( -0.706 0.000 0.871) 1.121 6.712 ( -2.925 0.000 2.360) 3.758 6.785 ( 0.394 0.000 3.500) 3.522 6.907 ( 3.715 0.000 4.938) 6.179 7.132 ( 5.668 0.000 -4.323) 7.128 7.209 ( 1.064 0.000 -1.818) 2.107 7.596 ( 0.623 0.000 1.147) 1.305 7.622 ( 1.302 0.000 2.046) 2.425 7.652 ( -1.328 0.000 0.160) 1.338 7.677 ( 1.321 0.000 -0.152) 1.329 ======================= Grid point 26 (14/36) ======================= q-point: (-0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -14.008 0.000 -2.923) 14.310 0.699 ( 4.422 0.000 5.320) 6.918 0.816 ( -6.836 0.000 0.391) 6.848 0.924 ( 3.460 0.000 -0.056) 3.461 1.002 ( 13.465 0.000 0.064) 13.465 1.245 ( 3.687 0.000 -9.539) 10.227 1.281 ( -11.242 0.000 2.390) 11.493 1.325 ( 2.638 0.000 -3.837) 4.657 1.363 ( -3.489 0.000 1.180) 3.683 1.466 ( -2.046 0.000 0.584) 2.128 1.511 ( -5.162 0.000 -3.154) 6.049 1.537 ( -0.750 0.000 -2.137) 2.265 1.563 ( -1.948 0.000 -5.956) 6.267 1.625 ( -1.009 0.000 2.013) 2.251 1.668 ( 1.314 0.000 0.020) 1.314 1.673 ( -5.095 0.000 3.850) 6.386 1.772 ( 7.476 0.000 2.149) 7.779 1.780 ( -3.552 0.000 -5.941) 6.922 1.844 ( 5.629 0.000 3.362) 6.557 1.894 ( 5.162 0.000 2.172) 5.600 1.922 ( 5.318 0.000 4.297) 6.837 1.991 ( 3.771 0.000 4.660) 5.995 2.020 ( -1.039 0.000 -2.418) 2.632 2.072 ( -5.643 0.000 -0.607) 5.675 2.128 ( 3.410 0.000 5.593) 6.551 2.167 ( -0.848 0.000 -2.858) 2.981 2.186 ( -0.202 0.000 -1.810) 1.821 2.329 ( 0.056 0.000 2.899) 2.900 2.336 ( -0.441 0.000 -2.119) 2.164 2.423 ( -7.256 0.000 0.705) 7.291 2.492 ( -1.450 0.000 -0.654) 1.590 2.505 ( 7.605 0.000 3.149) 8.231 2.654 ( 2.132 0.000 -1.322) 2.509 2.666 ( -1.358 0.000 1.188) 1.804 2.771 ( -6.037 0.000 -0.461) 6.054 2.787 ( -3.022 0.000 2.990) 4.251 2.832 ( -2.450 0.000 1.492) 2.869 2.853 ( -5.571 0.000 1.421) 5.749 2.876 ( -1.320 0.000 0.143) 1.328 2.918 ( -2.824 0.000 -0.830) 2.943 2.993 ( -2.510 0.000 -3.658) 4.436 3.006 ( -0.064 0.000 -1.096) 1.097 3.045 ( -5.518 0.000 0.695) 5.561 3.079 ( -1.749 0.000 -1.050) 2.040 3.081 ( 1.264 0.000 1.418) 1.900 3.144 ( 0.655 0.000 -1.755) 1.873 3.215 ( -2.380 0.000 -0.454) 2.423 3.280 ( -1.300 0.000 -0.812) 1.533 3.334 ( -0.973 0.000 -0.894) 1.321 3.368 ( -2.521 0.000 5.069) 5.661 3.484 ( -4.851 0.000 -1.725) 5.148 3.557 ( -2.620 0.000 2.529) 3.641 3.586 ( -4.289 0.000 4.311) 6.081 3.638 ( -2.231 0.000 -5.397) 5.839 3.657 ( -2.806 0.000 -0.131) 2.809 3.692 ( 1.263 0.000 -0.018) 1.263 3.837 ( -7.018 0.000 0.708) 7.053 3.857 ( -4.507 0.000 -3.548) 5.736 3.875 ( -10.499 0.000 -2.481) 10.788 3.971 ( -9.007 0.000 -4.186) 9.932 4.066 ( -2.302 0.000 -0.003) 2.302 4.094 ( -4.119 0.000 3.906) 5.677 4.210 ( -4.893 0.000 -1.119) 5.019 4.231 ( -5.366 0.000 1.763) 5.649 4.249 ( -3.298 0.000 3.785) 5.020 4.300 ( -4.401 0.000 2.565) 5.094 4.403 ( -6.269 0.000 -2.608) 6.790 4.525 ( -2.066 0.000 -0.570) 2.143 4.538 ( -7.311 0.000 1.435) 7.450 4.541 ( -5.289 0.000 0.875) 5.361 4.593 ( -5.426 0.000 -3.398) 6.402 4.705 ( -10.389 0.000 2.581) 10.704 4.796 ( -5.764 0.000 -2.285) 6.200 4.805 ( -9.275 0.000 -5.398) 10.731 4.895 ( -0.101 0.000 2.303) 2.306 4.926 ( -0.939 0.000 2.140) 2.337 4.977 ( -2.547 0.000 3.963) 4.711 5.010 ( -1.337 0.000 -0.514) 1.433 5.177 ( -5.519 0.000 -1.718) 5.780 5.194 ( 0.182 0.000 1.796) 1.805 5.243 ( -5.928 0.000 -4.543) 7.469 5.310 ( 3.157 0.000 -2.887) 4.278 5.323 ( -3.957 0.000 0.383) 3.975 5.341 ( 3.100 0.000 -1.768) 3.569 5.378 ( 0.660 0.000 5.660) 5.699 5.472 ( 1.967 0.000 -1.869) 2.713 5.534 ( 1.644 0.000 -0.571) 1.740 5.564 ( 3.850 0.000 3.084) 4.933 5.623 ( -0.244 0.000 -3.327) 3.336 5.663 ( 5.387 0.000 0.296) 5.395 5.735 ( -1.493 0.000 1.689) 2.254 5.787 ( 1.751 0.000 -1.980) 2.643 5.927 ( 1.778 0.000 0.634) 1.888 5.950 ( 5.641 0.000 -0.085) 5.641 6.001 ( 7.770 0.000 0.163) 7.772 6.012 ( 1.101 0.000 -1.204) 1.632 6.070 ( 3.346 0.000 2.960) 4.467 6.100 ( 2.926 0.000 0.052) 2.927 6.135 ( 5.114 0.000 -1.272) 5.270 6.175 ( 4.044 0.000 -0.506) 4.076 6.205 ( 0.001 0.000 -3.252) 3.252 6.232 ( 5.219 0.000 -0.377) 5.233 6.300 ( 0.286 0.000 1.154) 1.189 6.321 ( 9.050 0.000 0.753) 9.082 6.381 ( 0.247 0.000 -0.874) 0.908 6.394 ( 2.451 0.000 0.165) 2.456 6.439 ( 2.412 0.000 -1.963) 3.110 6.459 ( 1.688 0.000 -0.063) 1.689 6.517 ( 2.737 0.000 3.628) 4.545 6.572 ( 2.251 0.000 -5.179) 5.646 6.664 ( -1.345 0.000 0.967) 1.657 6.692 ( 1.426 0.000 -0.658) 1.571 6.770 ( -0.189 0.000 2.080) 2.089 7.041 ( 7.825 0.000 5.780) 9.728 7.228 ( 1.989 0.000 -3.826) 4.312 7.289 ( 7.888 0.000 0.760) 7.925 7.621 ( 1.505 0.000 0.926) 1.767 7.632 ( -0.428 0.000 0.440) 0.614 7.660 ( 2.040 0.000 2.365) 3.123 7.711 ( 1.638 0.000 -0.165) 1.646 ======================= Grid point 27 (15/36) ======================= q-point: (-0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( -9.600 0.000 8.676) 12.940 0.519 ( -13.040 0.000 11.603) 17.454 0.870 ( 9.669 0.000 1.185) 9.742 0.917 ( -21.322 0.000 15.695) 26.476 1.116 ( 6.735 0.000 -6.043) 9.049 1.181 ( -1.214 0.000 1.785) 2.158 1.239 ( 2.129 0.000 -8.430) 8.695 1.296 ( -0.456 0.000 5.200) 5.220 1.378 ( -3.739 0.000 -0.210) 3.745 1.395 ( -3.965 0.000 -6.386) 7.517 1.475 ( -0.399 0.000 -7.383) 7.394 1.533 ( 5.607 0.000 -3.582) 6.654 1.584 ( -1.683 0.000 -6.854) 7.058 1.596 ( 1.677 0.000 -4.190) 4.513 1.644 ( 3.251 0.000 1.768) 3.700 1.702 ( 1.883 0.000 -1.515) 2.416 1.743 ( 0.783 0.000 -2.289) 2.419 1.848 ( -2.177 0.000 -6.244) 6.613 1.870 ( -2.972 0.000 0.915) 3.110 1.930 ( 1.949 0.000 -0.462) 2.004 1.970 ( -1.491 0.000 1.542) 2.145 2.030 ( 3.453 0.000 9.142) 9.772 2.067 ( 6.007 0.000 -0.911) 6.075 2.110 ( 1.567 0.000 2.236) 2.730 2.164 ( -1.490 0.000 5.344) 5.548 2.167 ( 0.864 0.000 0.347) 0.931 2.234 ( 5.233 0.000 1.448) 5.429 2.249 ( -5.206 0.000 0.169) 5.208 2.305 ( -2.341 0.000 4.729) 5.277 2.383 ( 2.847 0.000 -3.248) 4.319 2.516 ( 1.513 0.000 2.160) 2.637 2.556 ( -3.614 0.000 0.143) 3.616 2.608 ( -5.335 0.000 0.022) 5.335 2.640 ( -3.551 0.000 0.542) 3.592 2.664 ( -0.921 0.000 -1.255) 1.557 2.707 ( -5.393 0.000 2.509) 5.948 2.711 ( -5.995 0.000 -0.793) 6.047 2.783 ( -0.394 0.000 -2.659) 2.688 2.812 ( -6.093 0.000 4.324) 7.472 2.879 ( 0.298 0.000 -1.139) 1.178 2.928 ( -1.246 0.000 -3.478) 3.695 2.947 ( -2.711 0.000 0.671) 2.793 2.973 ( -1.973 0.000 0.366) 2.007 3.051 ( -1.209 0.000 -1.261) 1.747 3.126 ( -0.980 0.000 -1.055) 1.440 3.150 ( 1.890 0.000 0.337) 1.920 3.202 ( 1.230 0.000 -2.042) 2.384 3.216 ( -4.175 0.000 -0.561) 4.212 3.293 ( -2.058 0.000 6.156) 6.491 3.346 ( -0.180 0.000 -1.154) 1.168 3.363 ( -6.437 0.000 -2.752) 7.001 3.448 ( -6.403 0.000 0.291) 6.410 3.506 ( -1.704 0.000 2.993) 3.444 3.524 ( -8.113 0.000 0.594) 8.135 3.630 ( -0.472 0.000 0.419) 0.632 3.658 ( -8.328 0.000 -2.770) 8.777 3.693 ( -5.251 0.000 -3.157) 6.128 3.717 ( -2.101 0.000 -1.706) 2.707 3.759 ( -4.382 0.000 -0.276) 4.390 3.773 ( -2.033 0.000 -4.394) 4.842 4.021 ( -2.217 0.000 3.073) 3.790 4.038 ( -0.974 0.000 0.496) 1.093 4.102 ( -3.878 0.000 3.036) 4.925 4.154 ( -1.718 0.000 -1.048) 2.013 4.192 ( -3.506 0.000 2.147) 4.111 4.272 ( -4.746 0.000 -2.587) 5.405 4.283 ( 0.816 0.000 2.401) 2.536 4.395 ( -5.838 0.000 1.160) 5.952 4.403 ( -6.004 0.000 1.132) 6.110 4.504 ( -0.333 0.000 1.656) 1.689 4.514 ( -3.249 0.000 -1.475) 3.568 4.548 ( -3.566 0.000 -1.600) 3.908 4.648 ( -4.867 0.000 -5.007) 6.983 4.661 ( -5.135 0.000 -3.769) 6.370 4.898 ( -1.141 0.000 -0.522) 1.254 4.917 ( -0.207 0.000 0.340) 0.398 4.937 ( -2.322 0.000 1.901) 3.001 5.010 ( 0.845 0.000 1.880) 2.061 5.065 ( -4.257 0.000 -0.870) 4.345 5.072 ( -8.047 0.000 -3.469) 8.763 5.171 ( -2.786 0.000 -4.631) 5.404 5.268 ( -1.524 0.000 0.941) 1.791 5.356 ( 0.863 0.000 -0.189) 0.883 5.389 ( 1.963 0.000 -5.960) 6.275 5.389 ( 0.169 0.000 5.525) 5.527 5.504 ( 0.992 0.000 -2.459) 2.651 5.584 ( 2.204 0.000 -0.555) 2.272 5.632 ( 1.665 0.000 0.068) 1.666 5.666 ( 3.816 0.000 3.694) 5.311 5.708 ( -0.044 0.000 1.930) 1.931 5.789 ( 4.435 0.000 2.228) 4.963 5.832 ( 4.789 0.000 0.031) 4.789 5.965 ( 1.704 0.000 1.447) 2.236 6.028 ( 0.730 0.000 -1.233) 1.433 6.038 ( 1.827 0.000 -2.046) 2.743 6.101 ( -1.141 0.000 0.119) 1.147 6.111 ( 1.162 0.000 2.763) 2.997 6.142 ( 3.724 0.000 1.129) 3.892 6.205 ( 1.880 0.000 1.461) 2.381 6.220 ( 1.627 0.000 -1.589) 2.274 6.287 ( 4.686 0.000 0.762) 4.748 6.314 ( 0.952 0.000 -0.338) 1.010 6.330 ( 3.023 0.000 0.066) 3.023 6.394 ( 2.443 0.000 -0.033) 2.443 6.411 ( 0.588 0.000 -0.867) 1.048 6.425 ( 0.316 0.000 -2.175) 2.198 6.492 ( 1.653 0.000 -2.816) 3.266 6.510 ( 2.789 0.000 1.795) 3.317 6.611 ( 1.080 0.000 -0.333) 1.130 6.616 ( 4.758 0.000 1.932) 5.135 6.657 ( -3.086 0.000 1.254) 3.331 6.670 ( 2.049 0.000 -1.665) 2.641 6.826 ( 3.763 0.000 0.977) 3.888 7.197 ( 5.848 0.000 6.057) 8.419 7.277 ( 2.604 0.000 -3.848) 4.646 7.475 ( 9.534 0.000 1.468) 9.646 7.635 ( 0.678 0.000 0.908) 1.133 7.651 ( 1.136 0.000 0.693) 1.330 7.699 ( 1.376 0.000 2.387) 2.755 7.743 ( 1.446 0.000 0.784) 1.645 ======================= Grid point 28 (16/36) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 0.425 14.072 6.806) 15.638 0.539 ( -1.660 14.039 11.127) 17.991 0.805 ( 0.547 -14.466 1.189) 14.525 0.873 ( -1.188 -14.726 5.050) 15.613 1.014 ( 0.717 21.952 12.510) 25.277 1.221 ( 5.166 1.709 -3.462) 6.449 1.242 ( -0.089 -2.513 -4.470) 5.128 1.359 ( -1.881 4.470 -3.444) 5.948 1.394 ( 1.473 -6.360 -9.621) 11.627 1.422 ( -1.831 5.424 -7.488) 9.426 1.479 ( 1.102 1.507 -7.966) 8.182 1.513 ( -2.513 9.743 -2.815) 10.448 1.583 ( -1.661 -8.852 3.643) 9.716 1.613 ( -5.200 -1.279 -5.117) 7.407 1.673 ( -0.312 -1.638 -2.049) 2.642 1.736 ( 0.023 2.245 0.388) 2.279 1.788 ( 1.854 -7.177 0.387) 7.423 1.822 ( 3.093 0.945 0.813) 3.335 1.864 ( 5.265 -3.264 4.170) 7.467 1.911 ( 2.085 0.929 0.091) 2.284 1.915 ( -3.941 -1.474 1.159) 4.364 1.978 ( -1.330 0.132 5.523) 5.682 2.025 ( 3.265 -6.156 1.373) 7.102 2.050 ( -2.022 -3.661 3.013) 5.155 2.118 ( 0.611 2.103 3.610) 4.222 2.180 ( 4.955 -1.188 4.719) 6.945 2.247 ( -5.547 2.543 -2.909) 6.760 2.288 ( 0.038 5.161 0.684) 5.206 2.356 ( -3.442 -5.244 -4.492) 7.715 2.396 ( 0.421 3.211 0.942) 3.373 2.401 ( 0.487 -1.996 -1.171) 2.365 2.492 ( -2.954 -3.892 -0.305) 4.896 2.537 ( 0.818 0.940 2.576) 2.862 2.553 ( 2.873 -0.457 4.601) 5.444 2.650 ( 0.433 1.235 -3.663) 3.890 2.672 ( -0.361 0.873 -2.003) 2.214 2.711 ( 0.677 2.619 -0.423) 2.738 2.761 ( 2.384 -0.405 1.941) 3.101 2.827 ( -1.031 2.869 0.245) 3.059 2.873 ( -2.408 0.144 2.145) 3.228 2.911 ( -0.197 -0.610 0.209) 0.674 2.930 ( 0.256 -2.630 -2.278) 3.489 2.960 ( -3.942 0.539 2.960) 4.959 2.982 ( 1.205 1.115 -0.540) 1.728 3.056 ( -1.644 -2.127 1.267) 2.972 3.091 ( -3.352 -4.257 -1.597) 5.649 3.222 ( 0.186 3.474 0.024) 3.479 3.227 ( 3.411 1.824 0.710) 3.932 3.284 ( -0.441 1.308 -1.934) 2.377 3.317 ( 0.755 -2.059 -0.145) 2.198 3.383 ( 0.756 1.110 0.705) 1.516 3.409 ( 0.446 -0.989 -0.346) 1.139 3.472 ( 0.689 7.902 -1.300) 8.038 3.531 ( -1.069 2.927 2.031) 3.720 3.578 ( 0.964 -0.772 -1.638) 2.051 3.585 ( 0.046 1.336 -2.859) 3.156 3.635 ( -1.504 -0.002 -2.440) 2.866 3.671 ( 1.181 -4.102 -4.224) 6.006 3.735 ( -0.445 -0.862 0.489) 1.086 3.744 ( -0.519 -1.649 -1.282) 2.153 4.013 ( -0.207 -0.962 3.883) 4.005 4.017 ( 1.998 -0.874 4.145) 4.683 4.068 ( -1.064 2.751 -2.395) 3.800 4.115 ( -1.457 -1.294 -0.915) 2.153 4.152 ( 0.989 2.331 -1.816) 3.116 4.212 ( -0.308 -3.172 -2.626) 4.129 4.254 ( 1.159 1.480 -0.447) 1.933 4.294 ( 2.649 -2.014 -0.678) 3.396 4.416 ( 0.492 1.899 -0.413) 2.005 4.452 ( -0.071 -1.393 -0.065) 1.396 4.482 ( 0.421 0.281 0.135) 0.524 4.509 ( 0.951 -2.696 -1.959) 3.466 4.594 ( -1.312 3.383 0.941) 3.748 4.658 ( -1.909 -0.987 2.078) 2.990 4.823 ( 3.024 2.556 -0.950) 4.072 4.892 ( 0.433 -2.288 0.472) 2.376 4.916 ( -1.287 0.229 1.238) 1.800 4.943 ( -0.687 -2.354 1.541) 2.896 5.020 ( -0.512 2.825 0.641) 2.942 5.075 ( -0.364 0.202 -1.806) 1.853 5.155 ( -0.110 0.494 -1.645) 1.721 5.172 ( -0.077 -3.455 -0.541) 3.498 5.347 ( -0.054 -0.350 2.319) 2.346 5.369 ( 0.432 -1.947 3.613) 4.127 5.455 ( -1.028 1.823 -4.818) 5.253 5.482 ( -0.753 -0.830 -1.493) 1.867 5.588 ( -0.078 1.370 0.497) 1.459 5.629 ( -0.418 -2.127 0.895) 2.345 5.725 ( 0.502 1.953 2.285) 3.048 5.746 ( 1.200 1.231 1.913) 2.572 5.829 ( 0.554 -0.799 2.965) 3.121 5.862 ( 0.808 -3.408 3.169) 4.723 5.982 ( 0.533 0.643 -0.279) 0.881 6.009 ( 0.211 -1.405 0.209) 1.436 6.072 ( -0.038 1.418 -0.111) 1.423 6.092 ( -0.533 -0.115 -0.646) 0.845 6.141 ( -0.669 0.716 -1.157) 1.516 6.169 ( 0.663 -1.400 -1.925) 2.471 6.232 ( -0.704 -0.158 -0.018) 0.722 6.253 ( -0.457 -2.261 0.209) 2.316 6.309 ( 1.656 1.205 -0.207) 2.059 6.339 ( 0.619 -0.682 0.489) 1.043 6.387 ( -1.706 1.298 0.348) 2.172 6.403 ( 0.295 0.860 -1.172) 1.483 6.457 ( -0.817 -1.562 -1.995) 2.662 6.465 ( 0.244 -0.788 -3.116) 3.224 6.513 ( 0.497 3.749 -1.597) 4.105 6.571 ( 1.070 -1.465 -1.255) 2.206 6.626 ( 1.116 0.945 0.624) 1.590 6.644 ( -0.675 1.878 1.053) 2.257 6.698 ( 0.340 0.495 -0.617) 0.861 6.716 ( 1.983 0.082 0.153) 1.990 6.907 ( 1.012 5.514 5.388) 7.776 7.078 ( -1.426 -8.125 1.645) 8.412 7.442 ( -2.390 5.809 -2.603) 6.799 7.539 ( -1.587 -3.832 -2.175) 4.683 7.672 ( 0.257 1.158 1.322) 1.776 7.684 ( -0.081 0.928 -0.085) 0.936 7.728 ( -0.304 0.426 0.486) 0.714 7.747 ( 0.099 -1.633 1.542) 2.248 ======================= Grid point 29 (17/36) ======================= q-point: ( 0.14 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 8.752 13.065 2.061) 15.860 0.655 ( 10.745 8.822 9.008) 16.566 0.856 ( 0.624 -11.090 4.982) 12.174 0.903 ( 5.681 -11.791 -0.177) 13.089 1.120 ( 3.073 6.342 0.432) 7.061 1.145 ( -9.124 0.258 0.309) 9.133 1.234 ( -4.422 3.881 2.805) 6.518 1.340 ( -2.251 -3.234 -8.963) 9.791 1.365 ( 4.218 8.175 -0.169) 9.201 1.446 ( 2.340 2.299 -11.082) 11.557 1.490 ( 1.426 2.957 -5.113) 6.076 1.503 ( -0.380 1.739 -4.615) 4.946 1.520 ( 1.186 4.637 -2.174) 5.257 1.608 ( 2.480 -3.273 -0.111) 4.108 1.687 ( -3.482 2.489 -0.712) 4.339 1.740 ( 3.974 -8.627 1.313) 9.589 1.778 ( -0.279 -1.234 1.017) 1.623 1.838 ( -2.791 4.276 -0.281) 5.114 1.873 ( 0.336 1.223 4.875) 5.037 1.906 ( -2.966 -6.114 -1.018) 6.871 1.943 ( -1.999 -0.444 1.976) 2.845 1.974 ( 3.458 -1.850 6.601) 7.678 2.022 ( -0.672 -3.818 0.368) 3.894 2.065 ( 1.349 -4.638 -1.769) 5.144 2.114 ( -2.746 0.062 3.267) 4.268 2.165 ( -3.617 4.110 1.210) 5.607 2.247 ( 1.950 -2.050 5.689) 6.354 2.289 ( -1.081 -0.890 2.974) 3.288 2.348 ( 3.825 -0.922 -0.568) 3.975 2.368 ( 2.662 -3.176 -2.060) 4.627 2.436 ( 1.203 -0.485 0.455) 1.374 2.473 ( 0.264 -1.903 -0.551) 1.999 2.565 ( 1.537 3.165 1.234) 3.728 2.629 ( 1.927 -1.729 2.834) 3.839 2.704 ( 3.333 4.481 -4.335) 7.069 2.716 ( 3.248 3.016 -0.910) 4.524 2.767 ( 3.951 0.586 -3.544) 5.339 2.815 ( 0.924 1.072 2.312) 2.711 2.849 ( 0.861 -2.394 0.157) 2.549 2.854 ( 0.410 -2.752 -0.695) 2.867 2.905 ( 1.696 2.267 -0.180) 2.837 2.913 ( 1.563 1.656 1.812) 2.910 2.975 ( 2.130 0.269 0.480) 2.200 3.019 ( 0.420 -3.603 1.622) 3.974 3.069 ( 3.320 -0.927 -2.434) 4.219 3.082 ( 1.734 -1.648 -0.910) 2.560 3.231 ( 1.340 2.596 0.771) 3.022 3.265 ( 0.564 0.295 -1.248) 1.401 3.318 ( 4.235 0.913 -0.298) 4.342 3.346 ( 1.357 0.278 -0.407) 1.443 3.460 ( 6.663 0.357 1.712) 6.889 3.473 ( 5.573 0.937 -1.382) 5.817 3.499 ( 1.979 4.022 -0.461) 4.506 3.511 ( -0.265 1.730 2.186) 2.800 3.610 ( 1.897 1.925 -0.697) 2.791 3.666 ( 1.700 0.736 -2.204) 2.879 3.671 ( 4.699 0.311 -1.776) 5.033 3.713 ( 3.735 -2.955 -2.904) 5.578 3.772 ( 4.133 -2.462 -2.781) 5.557 3.783 ( 8.124 -1.601 -0.873) 8.326 4.046 ( 3.518 1.222 2.152) 4.301 4.068 ( 1.757 1.647 -0.542) 2.468 4.083 ( 3.182 -1.130 3.789) 5.075 4.115 ( 1.253 -2.015 0.001) 2.373 4.209 ( 3.841 0.207 0.711) 3.912 4.250 ( 3.679 -3.476 -0.575) 5.094 4.342 ( 6.076 1.843 -0.355) 6.359 4.373 ( 4.407 -0.528 -2.516) 5.102 4.464 ( 2.163 0.921 -0.279) 2.367 4.478 ( 2.886 -0.771 0.003) 2.987 4.542 ( 4.732 2.734 -0.578) 5.496 4.592 ( 6.179 -2.005 -2.418) 6.931 4.633 ( 4.958 2.005 1.613) 5.586 4.683 ( 4.259 -0.981 1.157) 4.521 4.885 ( -0.710 1.859 0.552) 2.065 4.908 ( 0.960 1.043 -0.268) 1.443 4.926 ( 0.366 -1.806 1.202) 2.200 4.972 ( 7.793 -4.586 -4.226) 9.981 5.015 ( 0.404 2.124 0.669) 2.263 5.078 ( 0.539 -2.258 0.900) 2.490 5.175 ( 1.540 -0.093 -0.946) 1.810 5.181 ( 1.097 -1.498 -0.888) 2.058 5.340 ( -0.575 -0.506 1.070) 1.316 5.369 ( -0.527 -2.562 1.920) 3.244 5.436 ( -0.577 2.122 -2.793) 3.555 5.474 ( 0.215 -1.469 -1.223) 1.923 5.563 ( -2.185 1.587 -0.319) 2.719 5.602 ( -1.895 -1.842 -0.145) 2.647 5.722 ( -0.804 3.326 1.379) 3.689 5.757 ( -0.279 1.912 2.425) 3.101 5.802 ( -3.195 -1.087 2.967) 4.493 5.839 ( -2.630 -3.162 2.162) 4.646 5.963 ( -2.212 2.130 -0.592) 3.127 6.005 ( -0.776 -1.472 -0.212) 1.678 6.038 ( -2.931 0.902 0.158) 3.071 6.068 ( -1.812 -1.324 -0.228) 2.256 6.122 ( -0.889 2.167 -0.283) 2.360 6.187 ( -3.575 -1.353 0.356) 3.839 6.196 ( 1.176 -2.697 -0.803) 3.050 6.222 ( -2.122 -2.974 0.523) 3.691 6.305 ( -3.207 2.430 -0.277) 4.033 6.314 ( -1.391 0.361 -1.577) 2.134 6.352 ( -1.825 1.084 0.676) 2.228 6.370 ( -3.022 0.295 -1.673) 3.467 6.404 ( -3.131 -1.781 -0.056) 3.603 6.441 ( -2.084 -2.154 -2.055) 3.634 6.503 ( -1.924 4.375 -1.933) 5.156 6.565 ( -2.735 -0.702 -3.107) 4.198 6.619 ( -1.215 2.511 -0.195) 2.796 6.633 ( -0.918 -0.289 1.079) 1.445 6.684 ( -1.862 1.369 2.282) 3.248 6.766 ( 1.829 -2.905 1.396) 3.706 6.900 ( -0.920 3.712 4.784) 6.124 6.993 ( -5.016 -3.191 -0.873) 6.009 7.280 ( -10.355 8.093 0.336) 13.147 7.411 ( -8.394 -4.002 -1.386) 9.402 7.655 ( -1.541 0.659 0.820) 1.866 7.663 ( -1.485 0.332 0.515) 1.606 7.705 ( -1.289 1.479 1.251) 2.327 7.738 ( -0.735 -1.319 1.034) 1.830 ======================= Grid point 30 (18/36) ======================= q-point: ( 0.29 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -8.668 5.981 2.215) 10.762 0.766 ( 8.054 6.034 -4.933) 11.207 0.885 ( -9.314 -4.158 1.408) 10.297 0.928 ( -4.306 -6.287 -2.274) 7.952 0.972 ( 10.174 7.103 7.005) 14.249 1.164 ( 6.419 -7.998 1.115) 10.316 1.201 ( 2.792 1.695 -7.648) 8.317 1.314 ( -0.002 -5.779 -5.147) 7.738 1.423 ( -4.054 4.965 -2.797) 6.994 1.495 ( -0.161 0.487 -1.516) 1.601 1.506 ( 2.636 3.016 -1.009) 4.131 1.554 ( 0.066 0.125 -4.081) 4.084 1.568 ( 2.795 3.353 -4.544) 6.300 1.638 ( -0.344 0.308 -3.390) 3.421 1.679 ( 4.757 3.630 2.660) 6.548 1.732 ( -3.185 0.589 -2.281) 3.961 1.778 ( -1.854 1.329 2.410) 3.319 1.794 ( 0.558 -1.024 -0.969) 1.516 1.870 ( -2.002 5.981 7.069) 9.473 1.878 ( -2.534 -2.703 0.580) 3.751 1.904 ( 3.491 -3.071 1.807) 4.988 1.993 ( -1.792 -0.624 1.041) 2.164 1.996 ( -0.407 6.646 2.974) 7.292 2.049 ( -2.557 -1.526 3.887) 4.896 2.110 ( -2.888 -4.318 5.009) 7.216 2.158 ( 6.371 -7.141 0.135) 9.571 2.235 ( -0.179 -2.339 2.137) 3.173 2.285 ( 0.011 -6.129 3.002) 6.824 2.394 ( -2.092 1.425 2.141) 3.315 2.413 ( -2.493 0.546 -0.070) 2.553 2.454 ( 2.791 -0.190 -0.851) 2.924 2.533 ( 6.964 -5.293 1.205) 8.830 2.581 ( -0.197 1.439 -0.907) 1.712 2.629 ( -0.732 -2.088 -2.280) 3.177 2.725 ( -3.595 4.384 1.626) 5.899 2.759 ( 0.505 0.303 2.907) 2.966 2.796 ( 2.020 1.368 -0.382) 2.469 2.837 ( 2.674 2.418 -3.565) 5.070 2.907 ( 5.016 -0.087 -1.819) 5.337 2.932 ( 3.802 -1.824 -2.013) 4.673 2.958 ( 2.543 1.102 -1.416) 3.112 2.972 ( 2.997 1.016 -1.080) 3.344 3.028 ( -0.277 2.073 0.236) 2.105 3.051 ( 3.688 1.326 -0.445) 3.945 3.090 ( 2.407 -1.727 -0.224) 2.971 3.144 ( 2.323 -4.411 0.372) 5.000 3.279 ( 1.464 2.106 1.902) 3.193 3.305 ( 0.848 -0.102 0.567) 1.025 3.362 ( 1.889 3.061 -0.408) 3.620 3.421 ( 4.812 -1.357 -0.470) 5.022 3.494 ( 0.093 2.206 -0.085) 2.209 3.525 ( 0.864 -0.509 0.451) 1.100 3.606 ( 4.644 1.733 1.217) 5.104 3.633 ( 2.837 0.102 1.261) 3.106 3.674 ( 6.655 0.444 1.118) 6.763 3.687 ( 2.129 2.381 -2.084) 3.814 3.739 ( 2.854 -1.040 -2.002) 3.638 3.816 ( 3.810 -4.925 -6.336) 8.883 3.923 ( 8.775 2.530 -2.056) 9.361 3.985 ( 7.210 -2.775 -1.212) 7.820 4.115 ( 2.371 1.975 -0.441) 3.117 4.170 ( 3.044 -1.542 2.566) 4.269 4.172 ( 5.603 -0.443 3.671) 6.713 4.183 ( 8.360 -0.215 4.045) 9.290 4.310 ( 6.109 0.048 0.454) 6.126 4.340 ( 5.286 -3.130 -0.071) 6.144 4.467 ( 3.702 2.623 -0.238) 4.544 4.478 ( 6.339 1.718 -1.563) 6.751 4.533 ( 5.055 -0.703 0.530) 5.131 4.545 ( 3.503 -1.309 -0.893) 3.845 4.650 ( 5.029 3.002 0.079) 5.858 4.713 ( 5.549 -1.578 -0.705) 5.812 4.779 ( 7.101 0.691 0.983) 7.202 4.813 ( 5.821 -1.685 2.530) 6.567 4.895 ( 2.271 1.066 2.872) 3.814 4.923 ( 0.887 -0.781 2.308) 2.593 4.975 ( 4.829 5.905 -2.133) 7.921 5.029 ( 2.058 3.331 -0.730) 3.983 5.086 ( 1.522 -3.843 0.495) 4.163 5.139 ( 4.115 -4.181 -4.491) 7.388 5.203 ( 1.143 -1.549 -2.763) 3.368 5.234 ( 4.610 -1.968 -1.041) 5.119 5.333 ( -0.108 -0.674 -0.359) 0.771 5.359 ( -0.404 -2.313 -0.544) 2.410 5.413 ( -1.746 2.526 1.122) 3.270 5.463 ( -2.042 -1.945 4.130) 5.001 5.538 ( 1.379 2.587 -3.131) 4.289 5.582 ( 0.546 -1.367 -2.119) 2.580 5.686 ( -4.963 1.618 2.440) 5.762 5.698 ( -3.394 1.507 -0.024) 3.714 5.752 ( -0.500 2.721 2.047) 3.442 5.778 ( -2.266 -1.238 -1.103) 2.808 5.914 ( -2.033 2.568 -0.028) 3.275 5.948 ( -5.126 2.174 -0.610) 5.601 5.981 ( -1.959 -2.708 0.967) 3.479 6.007 ( -3.885 -3.014 0.491) 4.942 6.088 ( -5.480 -0.935 0.388) 5.572 6.094 ( -2.363 -0.232 0.874) 2.530 6.154 ( -4.340 -0.695 0.649) 4.443 6.187 ( -3.868 -1.726 -0.395) 4.254 6.217 ( -4.453 -0.529 -2.270) 5.026 6.243 ( -6.232 -1.220 -1.615) 6.552 6.279 ( -1.973 2.253 -2.505) 3.904 6.313 ( -2.074 1.328 -0.393) 2.494 6.368 ( -0.477 -1.872 0.358) 1.964 6.391 ( -3.062 -1.042 -0.424) 3.262 6.434 ( -3.290 2.906 0.270) 4.398 6.495 ( -2.562 -0.159 -1.898) 3.192 6.536 ( -6.978 4.902 0.476) 8.541 6.597 ( -1.761 0.158 -0.382) 1.809 6.664 ( 0.453 -2.228 1.602) 2.781 6.720 ( -5.441 -6.261 2.510) 8.666 6.906 ( 0.852 2.890 2.701) 4.047 6.950 ( 0.223 -0.928 1.353) 1.655 7.098 ( -5.694 7.876 -1.772) 9.879 7.242 ( -6.589 -4.871 -2.552) 8.582 7.623 ( -1.351 0.412 0.545) 1.514 7.629 ( -1.470 -0.204 0.943) 1.759 7.680 ( -1.078 2.012 1.010) 2.496 7.717 ( -1.292 -1.239 0.658) 1.907 ======================= Grid point 31 (19/36) ======================= q-point: ( 0.43 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( -5.619 5.850 -0.044) 8.112 0.651 ( -8.315 -4.022 -1.236) 9.319 0.846 ( -0.613 5.170 -5.984) 7.931 0.958 ( 5.865 -3.616 -10.699) 12.726 1.204 ( 4.604 3.156 3.725) 6.711 1.230 ( 1.640 0.680 -2.319) 2.921 1.288 ( -1.317 -0.085 -0.558) 1.432 1.332 ( 3.330 1.423 -1.793) 4.041 1.389 ( 1.525 -5.422 -1.948) 5.960 1.436 ( 0.486 -5.977 0.027) 5.997 1.521 ( -0.381 1.539 -1.627) 2.271 1.547 ( -0.783 -1.321 -0.570) 1.638 1.603 ( 0.581 1.597 -1.330) 2.158 1.641 ( -0.316 -0.851 1.966) 2.166 1.657 ( -2.027 5.539 -2.039) 6.240 1.717 ( -2.334 3.332 0.651) 4.120 1.747 ( 0.443 1.191 2.176) 2.520 1.780 ( -1.403 1.228 2.518) 3.133 1.842 ( 0.115 5.880 1.844) 6.163 1.883 ( 1.757 3.665 -0.721) 4.128 1.923 ( -3.966 -2.336 4.692) 6.573 1.959 ( -1.583 1.475 2.446) 3.266 2.003 ( 1.948 -2.609 2.766) 4.272 2.053 ( 0.151 -7.386 0.738) 7.424 2.075 ( 3.024 2.638 0.882) 4.109 2.158 ( -4.574 -3.926 -0.689) 6.067 2.233 ( -1.182 -2.955 -0.167) 3.187 2.290 ( -1.801 -2.010 1.773) 3.229 2.367 ( 2.319 0.180 0.309) 2.347 2.466 ( -0.060 -5.875 0.049) 5.876 2.492 ( 3.301 3.023 0.898) 4.566 2.524 ( -2.918 0.937 -1.734) 3.521 2.605 ( 0.592 0.699 -2.593) 2.750 2.615 ( -1.076 -2.134 2.854) 3.723 2.722 ( 4.288 1.370 3.191) 5.518 2.796 ( 1.558 -1.959 2.360) 3.439 2.826 ( 1.810 -1.094 3.092) 3.746 2.864 ( -0.276 -1.728 0.627) 1.859 2.940 ( -0.326 5.023 -0.358) 5.046 2.998 ( 2.564 0.403 -0.777) 2.709 3.012 ( 1.616 1.721 -0.260) 2.375 3.027 ( 0.519 2.137 -0.908) 2.379 3.050 ( 3.356 0.938 -3.912) 5.239 3.117 ( 1.828 0.199 -2.619) 3.200 3.145 ( 1.698 -0.450 -1.358) 2.220 3.164 ( -0.192 -4.510 -0.439) 4.535 3.276 ( -0.778 0.583 2.583) 2.759 3.293 ( -1.265 -0.725 0.309) 1.490 3.397 ( -0.034 5.498 -2.404) 6.000 3.477 ( 0.295 -0.128 1.753) 1.782 3.518 ( 1.000 -0.750 -1.494) 1.949 3.546 ( 1.803 -2.252 1.972) 3.495 3.642 ( 0.357 1.148 -0.651) 1.367 3.670 ( 0.806 0.272 3.371) 3.477 3.734 ( 1.441 3.973 -3.288) 5.355 3.759 ( 0.695 -0.115 0.207) 0.734 3.815 ( 4.091 -0.731 0.077) 4.157 3.874 ( 1.880 -4.802 -6.189) 8.056 4.058 ( 2.740 1.377 -0.853) 3.184 4.073 ( 2.286 0.149 -0.239) 2.304 4.158 ( 1.307 1.560 -0.487) 2.093 4.204 ( -0.073 -0.602 2.936) 2.998 4.248 ( 0.741 -1.724 2.923) 3.473 4.279 ( 0.962 -2.479 6.562) 7.081 4.417 ( 1.683 3.362 -1.056) 3.905 4.476 ( 3.175 -2.075 -1.542) 4.095 4.560 ( 4.236 1.633 -1.323) 4.729 4.577 ( 2.101 0.784 -1.352) 2.619 4.597 ( 3.098 0.992 -0.841) 3.360 4.657 ( 5.084 -2.867 -0.667) 5.875 4.739 ( 2.485 1.300 1.225) 3.061 4.806 ( 1.646 -4.203 1.729) 4.834 4.894 ( 2.345 1.029 2.718) 3.734 4.907 ( 2.313 0.017 3.308) 4.036 4.945 ( 4.602 3.012 0.056) 5.500 5.007 ( 5.997 -1.084 1.392) 6.252 5.054 ( 0.610 1.336 3.041) 3.377 5.080 ( 2.177 1.346 -0.912) 2.717 5.150 ( 3.454 -1.017 -1.848) 4.047 5.183 ( 0.688 -2.492 -2.751) 3.776 5.236 ( 2.199 2.298 -1.122) 3.373 5.291 ( 0.628 2.384 -0.459) 2.508 5.312 ( -1.388 -3.042 0.628) 3.402 5.369 ( 2.437 -1.498 -1.892) 3.430 5.409 ( -0.417 -0.224 0.129) 0.491 5.437 ( -1.146 -1.813 0.671) 2.247 5.569 ( 0.052 3.267 -2.007) 3.834 5.582 ( -1.030 0.901 -0.345) 1.411 5.611 ( 1.287 0.187 -0.275) 1.329 5.628 ( -3.370 -2.387 0.305) 4.141 5.755 ( -0.776 5.239 0.758) 5.350 5.788 ( 1.673 3.263 -1.091) 3.826 5.833 ( -2.987 -0.886 -0.731) 3.200 5.857 ( -2.986 -2.454 -0.127) 3.867 5.925 ( -3.493 1.963 1.538) 4.292 5.942 ( -2.222 0.320 -0.627) 2.331 5.972 ( -2.030 -1.777 0.044) 2.699 6.001 ( -4.324 -1.010 1.639) 4.733 6.049 ( -4.159 0.917 -0.603) 4.302 6.106 ( -1.862 -2.239 -2.394) 3.770 6.116 ( -3.387 3.530 -1.414) 5.093 6.170 ( -3.275 0.433 -1.601) 3.670 6.224 ( -0.976 -2.199 -2.062) 3.169 6.293 ( -2.519 -4.076 -1.382) 4.987 6.319 ( -2.727 0.222 0.734) 2.833 6.355 ( 0.087 -0.561 -0.543) 0.786 6.398 ( 0.560 1.086 2.826) 3.079 6.429 ( -1.430 0.196 -0.430) 1.505 6.471 ( -0.548 1.919 -1.747) 2.652 6.566 ( -1.593 -2.850 -1.392) 3.549 6.609 ( -3.333 -1.276 3.098) 4.726 6.687 ( 1.204 -4.321 0.758) 4.549 6.895 ( -2.707 4.164 3.396) 6.017 6.922 ( -1.784 1.529 4.280) 4.883 7.077 ( 2.402 3.301 -4.827) 6.322 7.162 ( -0.660 -3.702 -3.277) 4.988 7.604 ( -0.344 0.504 0.861) 1.055 7.611 ( -0.111 -0.100 1.038) 1.048 7.664 ( -0.359 1.197 0.501) 1.346 7.687 ( -1.467 -0.746 0.466) 1.711 ======================= Grid point 32 (20/36) ======================= q-point: (-0.43 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 7.201 0.729 0.421) 7.250 0.615 ( 5.528 -3.682 -2.928) 7.258 0.868 ( 2.503 6.858 -4.663) 8.662 0.974 ( -4.167 -1.714 -10.145) 11.101 1.140 ( -9.087 -0.077 2.977) 9.562 1.156 ( -3.818 -0.960 -3.050) 4.980 1.327 ( 2.277 1.058 0.386) 2.540 1.384 ( 2.282 0.733 -1.976) 3.106 1.424 ( -1.646 -4.470 -2.030) 5.178 1.463 ( 0.185 -1.610 -0.083) 1.622 1.518 ( 2.543 1.384 -3.703) 4.700 1.558 ( -1.135 -0.568 -3.283) 3.520 1.611 ( -1.864 1.411 5.096) 5.606 1.617 ( 0.940 2.827 1.107) 3.178 1.651 ( 4.044 0.188 0.184) 4.053 1.702 ( -4.860 -0.297 0.956) 4.962 1.733 ( 5.403 6.147 2.066) 8.441 1.793 ( -3.845 1.701 2.397) 4.840 1.841 ( 3.727 -1.223 0.806) 4.004 1.899 ( -0.170 -1.399 1.126) 1.804 1.929 ( 3.534 4.881 0.750) 6.073 1.948 ( 1.935 3.174 2.981) 4.765 2.030 ( 1.946 -3.642 4.068) 5.797 2.046 ( -3.635 0.896 -2.516) 4.510 2.102 ( -0.465 -1.097 1.773) 2.136 2.144 ( 0.744 -1.271 -1.509) 2.109 2.179 ( -2.405 -4.332 3.678) 6.171 2.278 ( 5.171 1.096 -0.874) 5.358 2.317 ( -8.182 -5.079 -0.383) 9.638 2.406 ( -1.165 -6.690 -3.386) 7.588 2.453 ( -6.615 1.736 2.177) 7.177 2.500 ( -2.727 -2.694 1.143) 4.001 2.651 ( 3.457 0.389 -0.492) 3.513 2.663 ( 2.100 -0.088 -1.096) 2.370 2.762 ( -0.304 2.155 4.885) 5.348 2.823 ( 0.723 -0.102 2.138) 2.259 2.858 ( 1.863 -1.946 3.353) 4.301 2.896 ( 2.302 -2.357 1.943) 3.824 2.941 ( 0.293 4.609 0.223) 4.624 3.001 ( -2.286 3.188 -0.234) 3.930 3.016 ( -1.619 0.447 -1.719) 2.404 3.038 ( 1.741 2.903 -0.640) 3.444 3.099 ( -1.261 -0.476 -0.462) 1.425 3.105 ( -0.209 -0.409 -3.915) 3.942 3.143 ( -1.507 0.442 0.278) 1.595 3.173 ( 0.294 -2.672 -2.714) 3.820 3.259 ( -1.334 -0.365 1.068) 1.748 3.266 ( -0.990 -0.040 0.695) 1.210 3.361 ( -2.626 3.683 -2.780) 5.309 3.441 ( -3.262 -1.745 0.483) 3.731 3.526 ( -0.438 0.709 0.226) 0.863 3.575 ( 0.480 -2.311 0.762) 2.480 3.638 ( -0.806 0.760 -0.458) 1.199 3.662 ( -1.494 -0.322 2.312) 2.772 3.739 ( -0.578 3.683 -2.079) 4.268 3.758 ( -0.810 2.373 -0.369) 2.534 3.862 ( 0.181 -1.985 -1.025) 2.241 3.884 ( -1.572 -3.445 -2.142) 4.350 4.058 ( -2.422 1.209 -2.044) 3.391 4.066 ( -3.332 0.750 -1.803) 3.862 4.150 ( -1.915 1.007 0.167) 2.170 4.179 ( -2.195 0.456 3.505) 4.161 4.225 ( -2.332 -1.925 3.171) 4.382 4.264 ( -2.595 -3.516 4.879) 6.550 4.386 ( -3.848 3.068 -0.899) 5.003 4.440 ( -5.151 -1.545 -1.950) 5.721 4.538 ( -5.183 0.495 -1.380) 5.386 4.551 ( -4.490 -1.083 -1.084) 4.745 4.654 ( 1.436 4.091 -2.665) 5.089 4.708 ( -4.835 0.079 -1.705) 5.127 4.725 ( -1.713 0.864 2.382) 3.059 4.806 ( -1.925 -4.638 1.747) 5.317 4.866 ( -3.897 -0.780 3.852) 5.535 4.881 ( -2.713 -1.859 2.871) 4.366 4.968 ( -6.231 0.846 1.036) 6.373 4.977 ( -5.393 -0.074 1.702) 5.656 5.065 ( -2.540 2.190 1.293) 3.594 5.112 ( 1.108 -1.346 -0.156) 1.750 5.199 ( 1.386 1.376 -2.530) 3.196 5.204 ( 0.657 1.425 -3.612) 3.939 5.249 ( 0.638 0.479 -0.824) 1.147 5.303 ( 1.416 -2.695 2.218) 3.767 5.334 ( -1.509 1.193 0.194) 1.933 5.355 ( -0.938 -0.317 2.216) 2.427 5.382 ( -1.950 1.322 -1.290) 2.686 5.429 ( -3.204 -2.730 -1.190) 4.375 5.565 ( -1.209 0.837 -1.588) 2.164 5.575 ( 1.251 1.817 -1.094) 2.463 5.602 ( 3.070 -0.186 -0.026) 3.075 5.646 ( 3.239 -1.343 1.234) 3.717 5.683 ( -1.804 6.066 -1.334) 6.468 5.808 ( -0.633 1.279 0.067) 1.429 5.825 ( 2.111 -3.647 -1.143) 4.366 5.847 ( 2.218 -1.986 -0.247) 2.988 5.939 ( 2.696 3.989 0.228) 4.820 5.967 ( 2.045 -0.707 2.060) 2.988 5.973 ( 2.972 -0.563 0.611) 3.086 6.029 ( 2.757 -0.798 -1.963) 3.477 6.046 ( 2.712 2.195 -1.371) 3.749 6.079 ( 5.979 1.827 -2.049) 6.579 6.115 ( 2.333 -2.436 0.112) 3.375 6.156 ( 0.418 -1.902 -3.331) 3.859 6.191 ( 1.800 1.412 -0.821) 2.431 6.275 ( 1.051 -2.741 -0.217) 2.943 6.336 ( 2.169 0.253 0.996) 2.400 6.378 ( 1.554 -0.885 0.882) 1.994 6.416 ( 0.670 0.443 1.532) 1.730 6.429 ( 1.462 -2.326 -1.879) 3.328 6.480 ( 2.130 1.899 -1.966) 3.465 6.545 ( 0.387 -4.056 1.868) 4.482 6.587 ( 0.275 4.632 -0.406) 4.658 6.712 ( 0.818 -5.580 1.476) 5.830 6.837 ( -2.235 4.984 1.523) 5.671 6.900 ( 0.214 -1.083 2.813) 3.022 7.152 ( 4.697 1.499 -2.683) 5.613 7.187 ( 2.499 -1.637 -1.554) 3.368 7.610 ( 0.841 0.969 0.970) 1.608 7.623 ( 1.036 -0.098 1.458) 1.791 7.659 ( -0.562 0.533 0.319) 0.837 7.671 ( 0.750 -0.482 0.090) 0.896 ======================= Grid point 33 (21/36) ======================= q-point: (-0.29 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 1.877 3.499 -1.842) 4.377 0.757 ( 2.970 2.686 -0.642) 4.056 0.874 ( 2.109 -0.811 -1.329) 2.621 0.895 ( -11.794 2.721 5.906) 13.468 0.961 ( 5.610 -1.293 0.227) 5.762 1.102 ( -3.525 -9.033 -3.068) 10.171 1.325 ( 3.087 1.510 -5.179) 6.215 1.394 ( -0.720 -3.835 -2.980) 4.909 1.402 ( -5.874 6.388 -3.739) 9.449 1.473 ( 0.152 7.169 0.532) 7.190 1.493 ( -0.680 -2.393 -5.292) 5.848 1.553 ( -0.435 1.838 1.523) 2.427 1.607 ( 1.786 1.368 -3.189) 3.903 1.617 ( 0.500 -0.220 2.060) 2.132 1.685 ( -3.003 1.319 -3.364) 4.698 1.722 ( 2.468 3.152 -1.140) 4.163 1.780 ( 4.733 -2.221 3.541) 6.314 1.811 ( -3.971 3.529 -1.583) 5.543 1.847 ( -1.315 -2.978 -3.731) 4.952 1.908 ( 0.110 0.336 1.006) 1.067 1.931 ( 1.461 3.280 4.835) 6.022 1.964 ( -2.016 -4.086 3.984) 6.053 1.989 ( 1.479 1.744 4.756) 5.277 2.034 ( -5.205 -4.674 0.917) 7.055 2.134 ( 5.637 0.408 5.770) 8.076 2.163 ( 0.750 -0.943 2.680) 2.939 2.207 ( -0.002 -3.448 1.536) 3.775 2.218 ( 0.513 1.569 3.313) 3.701 2.326 ( -3.698 -2.481 -0.941) 4.551 2.372 ( -0.366 -0.038 -3.386) 3.406 2.393 ( 4.633 -4.306 -1.512) 6.504 2.443 ( 0.421 -7.079 1.548) 7.258 2.647 ( -3.066 0.078 -0.218) 3.075 2.669 ( -2.129 -1.497 0.131) 2.606 2.745 ( -3.027 3.067 -0.299) 4.320 2.810 ( -1.229 -2.751 -0.974) 3.167 2.864 ( -3.423 3.784 0.742) 5.156 2.891 ( -1.340 3.166 1.084) 3.605 2.916 ( -4.993 0.115 -0.293) 5.003 2.959 ( -0.146 0.749 2.521) 2.634 2.994 ( -1.311 0.649 -1.722) 2.259 3.044 ( -1.442 -1.886 -1.239) 2.678 3.059 ( -2.669 2.394 3.173) 4.788 3.077 ( -3.012 3.216 -4.758) 6.485 3.106 ( 0.399 1.514 2.289) 2.773 3.170 ( 0.570 -1.397 -0.754) 1.687 3.209 ( -3.033 1.826 0.692) 3.607 3.245 ( -1.683 -1.600 0.627) 2.406 3.317 ( -1.149 -0.209 -1.980) 2.299 3.368 ( -3.314 -2.158 -0.637) 4.006 3.495 ( -2.202 2.826 -0.676) 3.646 3.562 ( -2.194 -0.931 0.705) 2.485 3.603 ( -2.391 -0.764 -1.731) 3.049 3.623 ( -2.018 -0.531 2.246) 3.066 3.693 ( -4.838 4.837 2.277) 7.210 3.732 ( -1.897 2.836 -2.536) 4.251 3.789 ( -6.402 -3.371 2.085) 7.530 3.812 ( -3.926 -3.822 -3.780) 6.657 3.909 ( -9.727 2.498 -3.291) 10.568 3.956 ( -8.728 -1.466 -4.058) 9.737 4.099 ( -2.351 2.278 -0.890) 3.393 4.105 ( -4.584 1.105 3.924) 6.134 4.167 ( -4.612 -2.882 3.333) 6.378 4.178 ( -3.887 -3.278 -0.729) 5.137 4.292 ( -3.857 2.263 1.841) 4.836 4.307 ( -4.857 0.664 0.679) 4.949 4.409 ( -5.976 0.054 -0.488) 5.996 4.440 ( -5.352 -2.989 -0.685) 6.169 4.552 ( -7.263 2.515 -0.225) 7.689 4.605 ( -7.581 0.540 0.251) 7.605 4.653 ( -3.236 1.494 -2.125) 4.150 4.685 ( -8.571 -3.279 0.238) 9.180 4.720 ( -6.064 3.633 0.855) 7.120 4.845 ( -2.271 -4.836 1.002) 5.436 4.884 ( -1.825 0.631 1.620) 2.520 4.898 ( -1.343 -1.114 3.013) 3.481 5.012 ( -1.426 4.585 0.515) 4.829 5.063 ( -6.722 4.399 -2.566) 8.433 5.131 ( -0.698 -5.178 0.112) 5.226 5.160 ( -7.328 -3.231 -3.649) 8.801 5.244 ( -5.539 0.844 -4.022) 6.897 5.269 ( -2.412 -1.521 -3.206) 4.291 5.322 ( 0.992 -0.788 3.269) 3.506 5.328 ( 0.715 -1.116 1.625) 2.096 5.415 ( 3.129 0.969 1.362) 3.548 5.418 ( 4.266 -0.141 3.099) 5.274 5.563 ( -0.180 3.493 -1.258) 3.717 5.629 ( 1.430 -0.639 -2.863) 3.263 5.661 ( 3.039 1.359 0.759) 3.414 5.680 ( 1.678 1.920 -0.256) 2.563 5.694 ( 1.627 0.440 3.271) 3.680 5.787 ( -0.771 -1.973 -1.606) 2.658 5.906 ( 3.711 -0.336 -0.806) 3.812 5.943 ( 4.784 -2.329 -0.147) 5.323 5.989 ( 3.403 2.156 0.864) 4.121 6.032 ( 2.935 -1.051 2.128) 3.775 6.065 ( 3.253 1.535 -1.860) 4.050 6.081 ( 5.565 -2.065 0.184) 5.939 6.138 ( 3.346 0.487 -0.975) 3.519 6.155 ( 2.518 -2.658 -0.494) 3.694 6.191 ( 4.371 1.581 -2.719) 5.385 6.240 ( 3.755 -2.242 -1.374) 4.584 6.299 ( 3.348 2.179 -0.233) 4.002 6.322 ( 6.306 -0.180 -0.260) 6.314 6.389 ( 0.333 0.691 1.337) 1.541 6.397 ( 2.580 -0.855 1.657) 3.183 6.453 ( 3.372 0.729 -0.598) 3.501 6.482 ( 2.672 0.697 -2.004) 3.412 6.559 ( 4.490 0.671 -1.555) 4.799 6.575 ( 2.076 3.532 1.898) 4.515 6.608 ( 1.894 -0.204 -1.265) 2.286 6.710 ( -1.084 -4.764 2.479) 5.479 6.812 ( 0.241 6.130 -0.450) 6.152 6.951 ( 4.246 -6.402 2.797) 8.175 7.259 ( 4.928 1.581 -1.176) 5.307 7.281 ( 7.115 -0.634 0.395) 7.154 7.633 ( 1.034 0.828 0.962) 1.637 7.642 ( 0.775 0.320 0.603) 1.033 7.670 ( 1.621 1.103 1.417) 2.419 7.699 ( 1.588 -1.099 0.102) 1.934 ======================= Grid point 34 (22/36) ======================= q-point: (-0.14 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -9.487 12.704 2.134) 15.998 0.658 ( -8.390 9.804 9.587) 16.075 0.823 ( -0.132 -6.839 1.947) 7.112 0.921 ( -2.685 -13.445 1.924) 13.845 1.069 ( 6.671 0.410 -3.031) 7.338 1.133 ( -0.807 3.947 3.282) 5.196 1.194 ( -4.532 5.795 3.312) 8.068 1.390 ( 0.316 0.828 -6.101) 6.165 1.418 ( -0.876 2.779 -5.518) 6.240 1.437 ( -1.730 4.758 -4.053) 6.485 1.471 ( -0.372 -3.746 -8.957) 9.716 1.579 ( 1.680 -0.271 1.682) 2.392 1.604 ( 1.443 3.429 -6.270) 7.291 1.614 ( -2.789 7.194 -3.297) 8.391 1.693 ( 1.278 0.486 0.245) 1.389 1.728 ( 1.067 2.816 1.846) 3.532 1.765 ( 0.293 -6.025 -3.924) 7.196 1.799 ( 1.338 -0.584 -1.532) 2.116 1.819 ( -3.577 -3.806 1.623) 5.470 1.851 ( -3.447 -9.150 5.551) 11.243 1.943 ( 2.988 -1.839 3.042) 4.644 1.982 ( 1.495 0.146 2.270) 2.722 2.014 ( 0.526 -2.036 1.784) 2.757 2.041 ( 1.563 -2.942 4.740) 5.793 2.129 ( -2.341 -2.104 1.745) 3.599 2.137 ( -1.872 -2.638 2.925) 4.361 2.263 ( 1.613 7.082 -1.431) 7.403 2.288 ( 5.081 2.226 3.599) 6.612 2.306 ( 3.641 -0.098 2.395) 4.360 2.402 ( -0.849 -0.167 -0.834) 1.202 2.455 ( -1.888 -6.012 -4.115) 7.526 2.480 ( 3.371 -3.303 2.173) 5.196 2.555 ( -3.777 0.041 0.703) 3.842 2.596 ( -4.066 -3.691 2.142) 5.894 2.676 ( -2.281 2.465 -2.581) 4.236 2.732 ( -4.912 -1.456 -3.037) 5.955 2.759 ( -4.782 2.923 0.948) 5.684 2.805 ( -4.520 -0.235 0.194) 4.530 2.871 ( -1.852 2.771 0.658) 3.397 2.897 ( -3.570 0.417 0.421) 3.619 2.954 ( -2.710 2.585 3.097) 4.860 2.985 ( -1.893 1.522 0.283) 2.446 2.995 ( -3.595 1.566 -4.965) 6.327 3.057 ( 0.840 -1.420 -0.071) 1.651 3.086 ( -5.309 0.579 1.117) 5.456 3.174 ( -0.703 -1.873 1.668) 2.605 3.177 ( -0.336 1.066 1.919) 2.221 3.238 ( 3.055 -0.079 -1.602) 3.450 3.271 ( -4.473 0.646 -1.468) 4.752 3.316 ( -0.543 -1.993 -0.987) 2.289 3.428 ( -4.515 2.692 -0.769) 5.312 3.477 ( -4.401 0.057 0.541) 4.434 3.505 ( -5.947 2.004 0.050) 6.276 3.567 ( -3.228 3.939 2.019) 5.479 3.596 ( -1.720 -2.414 -0.734) 3.054 3.650 ( -2.547 -2.449 -1.388) 3.796 3.701 ( -7.553 2.728 -3.357) 8.704 3.729 ( -3.549 0.044 -2.028) 4.088 3.756 ( -3.745 -0.863 -1.608) 4.165 3.769 ( -2.856 -0.924 -2.172) 3.705 4.018 ( -2.542 0.270 3.092) 4.012 4.050 ( -3.274 -2.547 3.839) 5.652 4.081 ( -0.843 2.430 -1.978) 3.245 4.136 ( -0.408 -1.708 -2.619) 3.153 4.207 ( -5.066 1.451 1.243) 5.414 4.256 ( -1.639 -0.792 -1.319) 2.248 4.299 ( -5.056 -1.760 0.146) 5.356 4.314 ( -4.558 -0.556 0.594) 4.630 4.445 ( -2.933 2.136 0.389) 3.649 4.482 ( -3.198 -0.283 0.412) 3.237 4.528 ( -4.929 -0.409 0.419) 4.963 4.551 ( -4.298 -3.406 -2.788) 6.152 4.652 ( -2.934 6.270 -0.119) 6.923 4.748 ( -5.369 0.511 -0.075) 5.394 4.855 ( -3.188 -1.582 -2.125) 4.145 4.887 ( -0.050 -1.977 1.056) 2.242 4.954 ( -2.862 -0.685 1.952) 3.531 4.973 ( -4.303 -1.894 -1.579) 4.960 5.025 ( -0.310 2.577 1.521) 3.008 5.112 ( -2.592 -1.653 -3.454) 4.624 5.167 ( -1.113 -0.203 -1.704) 2.046 5.201 ( -2.787 -2.517 -2.063) 4.285 5.341 ( 0.566 -0.349 3.087) 3.158 5.354 ( 0.918 -1.610 3.247) 3.739 5.465 ( 0.777 2.351 -2.476) 3.502 5.483 ( 1.303 -0.126 1.215) 1.786 5.572 ( 1.117 2.254 0.327) 2.537 5.629 ( -0.076 -1.659 -1.492) 2.232 5.697 ( 1.733 1.078 2.687) 3.374 5.720 ( 1.208 0.585 -0.432) 1.411 5.778 ( 3.966 -0.068 2.379) 4.626 5.812 ( 2.973 -1.940 1.446) 3.834 5.956 ( 1.738 0.448 -0.265) 1.814 5.997 ( 0.979 -2.755 0.061) 2.924 6.048 ( 1.896 2.099 -0.506) 2.873 6.080 ( 1.765 -0.098 0.185) 1.777 6.140 ( 1.221 -0.104 0.059) 1.227 6.157 ( 1.555 -1.555 -1.620) 2.731 6.213 ( 3.409 -0.076 0.711) 3.483 6.215 ( 3.319 -0.337 1.360) 3.602 6.264 ( 2.176 1.213 -1.284) 2.803 6.297 ( 2.653 -2.324 -0.422) 3.552 6.363 ( 2.889 3.522 -1.496) 4.794 6.397 ( 0.736 -0.099 0.970) 1.222 6.415 ( 2.187 0.258 -0.829) 2.353 6.454 ( 2.453 -1.935 -2.393) 3.935 6.509 ( 0.202 3.818 -1.702) 4.185 6.531 ( 2.841 0.641 -0.427) 2.943 6.607 ( 0.835 1.434 0.972) 1.923 6.652 ( 3.866 1.396 -0.903) 4.209 6.668 ( 2.284 -0.991 -1.421) 2.867 6.674 ( -1.301 -1.117 2.394) 2.945 6.853 ( 3.169 6.268 2.377) 7.415 7.046 ( 3.754 -9.189 2.385) 10.208 7.385 ( 6.203 4.292 -1.217) 7.640 7.449 ( 7.988 -2.055 0.562) 8.267 7.652 ( 1.018 1.306 0.929) 1.899 7.667 ( 1.252 0.495 0.403) 1.405 7.708 ( 1.622 0.720 1.579) 2.376 7.730 ( 1.225 -1.025 0.668) 1.731 ======================= Grid point 42 (23/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -1.376 0.000 17.673) 17.727 0.733 ( 1.948 0.000 17.345) 17.454 0.892 ( -3.516 0.000 5.104) 6.198 0.987 ( -1.217 0.000 -10.341) 10.412 1.072 ( 10.343 0.000 -7.071) 12.529 1.113 ( -3.189 0.000 -13.112) 13.494 1.206 ( 3.945 0.000 -0.420) 3.967 1.211 ( -2.058 0.000 3.126) 3.742 1.327 ( -1.454 0.000 0.696) 1.612 1.335 ( -5.251 0.000 2.228) 5.704 1.344 ( 0.106 0.000 4.665) 4.666 1.463 ( -1.351 0.000 2.066) 2.469 1.498 ( -0.423 0.000 -5.640) 5.656 1.522 ( -2.791 0.000 -10.480) 10.846 1.541 ( 5.674 0.000 1.280) 5.817 1.675 ( -1.211 0.000 -5.949) 6.071 1.777 ( 2.893 0.000 5.507) 6.221 1.905 ( -3.511 0.000 0.936) 3.634 1.919 ( -2.039 0.000 -3.449) 4.007 1.950 ( 6.398 0.000 0.553) 6.422 1.992 ( -2.342 0.000 3.584) 4.281 2.036 ( 0.394 0.000 0.864) 0.950 2.122 ( -2.517 0.000 -0.402) 2.549 2.124 ( 4.473 0.000 -0.516) 4.503 2.150 ( -2.222 0.000 0.151) 2.227 2.194 ( -1.308 0.000 -5.479) 5.633 2.325 ( -1.482 0.000 2.405) 2.825 2.338 ( 4.365 0.000 1.143) 4.513 2.369 ( 3.656 0.000 7.251) 8.120 2.407 ( -4.265 0.000 1.212) 4.434 2.427 ( 4.157 0.000 -0.840) 4.241 2.463 ( -0.963 0.000 -1.565) 1.837 2.519 ( -3.819 0.000 -2.320) 4.469 2.545 ( -1.276 0.000 -5.240) 5.393 2.588 ( -2.328 0.000 3.983) 4.613 2.655 ( 0.334 0.000 -1.981) 2.008 2.747 ( -0.596 0.000 5.370) 5.403 2.783 ( 3.846 0.000 0.441) 3.871 2.834 ( 1.462 0.000 5.035) 5.243 2.876 ( -1.370 0.000 0.349) 1.414 2.918 ( 0.985 0.000 -0.101) 0.991 2.943 ( -2.488 0.000 1.933) 3.151 2.957 ( -2.112 0.000 -1.854) 2.811 2.994 ( 2.543 0.000 -4.521) 5.187 3.093 ( 4.741 0.000 1.512) 4.976 3.104 ( -5.251 0.000 -1.082) 5.361 3.185 ( 0.244 0.000 -1.840) 1.856 3.192 ( -1.117 0.000 -1.441) 1.824 3.245 ( -0.301 0.000 2.793) 2.809 3.306 ( 1.559 0.000 -2.531) 2.973 3.390 ( -1.362 0.000 3.950) 4.179 3.398 ( 1.808 0.000 -0.474) 1.869 3.442 ( -2.622 0.000 -1.141) 2.860 3.459 ( -0.096 0.000 1.742) 1.745 3.545 ( 1.104 0.000 -1.513) 1.873 3.590 ( 0.463 0.000 -5.856) 5.874 3.599 ( 0.684 0.000 3.856) 3.916 3.642 ( 0.336 0.000 -0.205) 0.394 3.726 ( 0.170 0.000 -2.137) 2.144 3.726 ( -0.533 0.000 -1.583) 1.670 4.041 ( -1.738 0.000 1.934) 2.600 4.077 ( 1.311 0.000 -0.866) 1.571 4.131 ( 1.492 0.000 2.139) 2.608 4.139 ( -0.592 0.000 0.943) 1.113 4.150 ( 1.418 0.000 4.573) 4.788 4.203 ( 2.022 0.000 -2.403) 3.140 4.235 ( -3.011 0.000 -0.095) 3.012 4.301 ( -1.652 0.000 -3.132) 3.541 4.365 ( -0.285 0.000 1.395) 1.423 4.422 ( 1.587 0.000 -4.814) 5.069 4.497 ( -0.278 0.000 0.462) 0.539 4.513 ( -2.064 0.000 1.504) 2.554 4.538 ( 0.847 0.000 -2.982) 3.100 4.553 ( 1.685 0.000 -1.929) 2.561 4.853 ( 4.035 0.000 2.067) 4.534 4.888 ( -3.546 0.000 -1.362) 3.799 4.975 ( 1.487 0.000 0.742) 1.662 5.003 ( -2.220 0.000 -1.250) 2.548 5.036 ( -1.040 0.000 6.205) 6.292 5.112 ( 2.392 0.000 0.046) 2.393 5.183 ( 0.896 0.000 6.483) 6.545 5.231 ( -2.127 0.000 2.074) 2.971 5.272 ( 0.636 0.000 -6.716) 6.746 5.374 ( 0.706 0.000 -4.650) 4.703 5.388 ( -1.000 0.000 -3.045) 3.205 5.408 ( -0.686 0.000 -0.912) 1.141 5.618 ( 0.566 0.000 1.208) 1.334 5.643 ( -0.843 0.000 -1.104) 1.389 5.782 ( -1.672 0.000 4.439) 4.743 5.801 ( 1.656 0.000 3.860) 4.200 5.896 ( 0.541 0.000 0.419) 0.684 5.907 ( 2.555 0.000 -3.173) 4.074 5.965 ( -0.501 0.000 -0.050) 0.504 5.999 ( -0.729 0.000 -2.348) 2.458 6.092 ( 2.763 0.000 2.493) 3.722 6.111 ( 1.196 0.000 1.945) 2.283 6.117 ( -3.725 0.000 -0.394) 3.746 6.153 ( -0.769 0.000 -1.379) 1.579 6.237 ( -0.777 0.000 0.569) 0.963 6.245 ( 1.113 0.000 -0.092) 1.116 6.307 ( 0.761 0.000 -0.221) 0.792 6.328 ( -1.472 0.000 -2.605) 2.992 6.380 ( 0.345 0.000 1.687) 1.722 6.397 ( 2.152 0.000 0.652) 2.248 6.417 ( -1.700 0.000 0.303) 1.727 6.435 ( 0.188 0.000 -2.504) 2.511 6.499 ( 0.869 0.000 0.350) 0.937 6.521 ( -0.665 0.000 -1.784) 1.903 6.634 ( -2.279 0.000 1.526) 2.743 6.646 ( 2.345 0.000 0.256) 2.359 6.675 ( -0.334 0.000 0.070) 0.341 6.691 ( 2.096 0.000 -1.375) 2.507 6.992 ( 2.431 0.000 7.407) 7.796 7.136 ( -4.567 0.000 -7.101) 8.443 7.374 ( -0.219 0.000 5.778) 5.782 7.483 ( -0.663 0.000 -5.760) 5.798 7.675 ( -0.361 0.000 0.621) 0.718 7.679 ( 0.441 0.000 0.315) 0.542 7.755 ( -0.549 0.000 2.146) 2.215 7.784 ( 0.468 0.000 -0.683) 0.828 ======================= Grid point 43 (24/36) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -2.677 0.000 14.076) 14.329 0.838 ( 5.829 0.000 11.466) 12.862 0.912 ( 0.074 0.000 -3.928) 3.929 0.962 ( -0.723 0.000 -10.057) 10.083 1.123 ( 4.077 0.000 -9.288) 10.143 1.134 ( -8.301 0.000 4.814) 9.596 1.171 ( -1.257 0.000 -3.944) 4.140 1.209 ( 0.030 0.000 -0.656) 0.657 1.318 ( 2.834 0.000 2.753) 3.951 1.392 ( 5.332 0.000 0.625) 5.369 1.398 ( 2.228 0.000 5.450) 5.888 1.462 ( -1.534 0.000 -5.408) 5.621 1.474 ( 2.844 0.000 3.613) 4.598 1.530 ( 3.388 0.000 -6.878) 7.667 1.630 ( 4.482 0.000 6.198) 7.649 1.684 ( 1.370 0.000 -8.065) 8.180 1.756 ( -2.573 0.000 4.903) 5.537 1.824 ( -2.238 0.000 -0.995) 2.449 1.848 ( -3.304 0.000 -3.757) 5.003 1.952 ( -1.105 0.000 0.706) 1.311 2.043 ( 2.284 0.000 2.597) 3.459 2.051 ( -2.933 0.000 0.645) 3.003 2.072 ( 1.913 0.000 3.373) 3.878 2.114 ( -1.297 0.000 2.292) 2.634 2.185 ( -2.261 0.000 -5.797) 6.222 2.224 ( 1.861 0.000 -1.728) 2.539 2.257 ( -5.895 0.000 0.680) 5.934 2.356 ( -3.243 0.000 -4.449) 5.505 2.375 ( 5.683 0.000 1.085) 5.785 2.434 ( 4.164 0.000 3.189) 5.245 2.476 ( 5.452 0.000 1.164) 5.575 2.502 ( 2.614 0.000 -2.222) 3.430 2.558 ( 1.372 0.000 -0.099) 1.375 2.561 ( 2.054 0.000 4.200) 4.676 2.658 ( 6.807 0.000 -1.224) 6.916 2.686 ( 2.131 0.000 1.594) 2.661 2.763 ( 2.104 0.000 4.389) 4.867 2.823 ( -0.620 0.000 -3.091) 3.152 2.844 ( -8.170 0.000 -1.174) 8.254 2.868 ( 1.063 0.000 -1.401) 1.759 2.913 ( -0.053 0.000 2.616) 2.617 2.937 ( 6.794 0.000 -1.420) 6.941 2.942 ( 1.018 0.000 5.892) 5.980 3.036 ( 0.405 0.000 0.532) 0.669 3.066 ( 1.138 0.000 -0.896) 1.448 3.169 ( 0.884 0.000 -0.717) 1.138 3.171 ( 3.237 0.000 -3.038) 4.440 3.221 ( 4.842 0.000 0.180) 4.845 3.299 ( 2.669 0.000 -2.052) 3.367 3.341 ( 1.571 0.000 0.119) 1.576 3.402 ( 1.753 0.000 4.874) 5.180 3.469 ( 5.395 0.000 -1.218) 5.531 3.505 ( 8.052 0.000 0.912) 8.103 3.529 ( 5.507 0.000 1.866) 5.814 3.607 ( 1.181 0.000 -0.931) 1.504 3.621 ( 2.257 0.000 1.412) 2.662 3.649 ( 3.814 0.000 -0.474) 3.844 3.691 ( 4.416 0.000 -4.144) 6.056 3.730 ( 0.633 0.000 -1.915) 2.017 3.766 ( 7.965 0.000 -2.709) 8.413 4.041 ( 1.526 0.000 0.737) 1.695 4.110 ( 2.782 0.000 3.621) 4.566 4.172 ( 3.248 0.000 0.511) 3.287 4.187 ( 3.770 0.000 -1.376) 4.013 4.227 ( 1.523 0.000 0.495) 1.601 4.277 ( 3.509 0.000 -3.828) 5.193 4.287 ( 8.221 0.000 2.915) 8.722 4.322 ( 3.864 0.000 0.178) 3.868 4.413 ( 5.641 0.000 0.317) 5.650 4.448 ( 1.341 0.000 -3.914) 4.137 4.509 ( 1.735 0.000 0.763) 1.895 4.588 ( 8.434 0.000 -1.517) 8.569 4.600 ( 5.431 0.000 -0.824) 5.493 4.617 ( 3.753 0.000 -2.407) 4.459 4.853 ( 1.211 0.000 -0.607) 1.355 4.958 ( 0.143 0.000 -0.697) 0.712 4.973 ( 3.472 0.000 -0.434) 3.499 5.009 ( -0.743 0.000 4.802) 4.859 5.012 ( 1.803 0.000 2.646) 3.202 5.163 ( 2.349 0.000 -3.133) 3.916 5.189 ( -1.073 0.000 -0.062) 1.075 5.217 ( 1.254 0.000 8.303) 8.397 5.282 ( 0.656 0.000 -4.921) 4.964 5.360 ( -0.574 0.000 -6.402) 6.428 5.401 ( 0.032 0.000 -0.549) 0.549 5.407 ( 1.761 0.000 0.616) 1.865 5.603 ( -2.278 0.000 1.718) 2.854 5.611 ( -1.749 0.000 -0.975) 2.003 5.718 ( -3.480 0.000 3.174) 4.710 5.793 ( -2.945 0.000 2.004) 3.562 5.844 ( -4.860 0.000 -1.784) 5.177 5.879 ( -4.284 0.000 -2.107) 4.774 5.945 ( -1.669 0.000 1.452) 2.213 5.957 ( -3.306 0.000 -2.241) 3.994 6.062 ( -0.327 0.000 0.921) 0.977 6.121 ( -0.232 0.000 1.298) 1.318 6.142 ( -1.146 0.000 -2.153) 2.438 6.165 ( 2.116 0.000 2.872) 3.567 6.199 ( -2.929 0.000 -0.199) 2.936 6.243 ( -1.603 0.000 -0.516) 1.684 6.281 ( -2.441 0.000 -1.473) 2.851 6.307 ( -1.130 0.000 -0.041) 1.131 6.330 ( -3.369 0.000 1.183) 3.571 6.377 ( -3.507 0.000 -3.702) 5.099 6.378 ( -3.120 0.000 -0.351) 3.139 6.424 ( -1.025 0.000 1.995) 2.242 6.484 ( -2.528 0.000 -1.877) 3.149 6.497 ( -1.021 0.000 0.400) 1.097 6.579 ( -3.754 0.000 -0.074) 3.755 6.666 ( 0.221 0.000 -0.512) 0.558 6.684 ( 0.370 0.000 -1.565) 1.608 6.757 ( 4.455 0.000 -2.029) 4.895 6.955 ( -10.713 0.000 -2.704) 11.049 6.993 ( -1.669 0.000 8.018) 8.190 7.298 ( -6.659 0.000 6.673) 9.427 7.395 ( -6.939 0.000 -4.248) 8.136 7.655 ( -1.334 0.000 0.481) 1.418 7.672 ( -0.817 0.000 0.390) 0.906 7.725 ( -2.112 0.000 1.918) 2.853 7.768 ( -1.483 0.000 -0.213) 1.498 ======================= Grid point 44 (25/36) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -0.626 0.000 0.474) 0.785 0.769 ( -13.342 0.000 5.966) 14.615 0.890 ( -7.631 0.000 -7.856) 10.952 0.928 ( 1.492 0.000 0.368) 1.537 1.039 ( -5.953 0.000 -6.571) 8.867 1.078 ( 8.201 0.000 8.450) 11.775 1.275 ( 4.887 0.000 3.636) 6.091 1.300 ( 7.360 0.000 -5.819) 9.382 1.359 ( 1.809 0.000 -7.033) 7.262 1.419 ( 2.069 0.000 -0.026) 2.069 1.422 ( 0.116 0.000 -1.223) 1.229 1.444 ( -0.589 0.000 0.065) 0.593 1.592 ( 0.564 0.000 -3.438) 3.484 1.609 ( 7.560 0.000 7.927) 10.954 1.664 ( -3.859 0.000 -4.537) 5.956 1.712 ( 2.403 0.000 -1.915) 3.073 1.761 ( 0.489 0.000 6.606) 6.624 1.798 ( 1.191 0.000 -2.082) 2.399 1.848 ( 0.677 0.000 -0.632) 0.926 1.910 ( -3.149 0.000 1.674) 3.566 1.977 ( -8.133 0.000 5.673) 9.916 2.058 ( -1.185 0.000 1.189) 1.679 2.060 ( -2.381 0.000 2.635) 3.552 2.095 ( 4.251 0.000 -3.810) 5.708 2.119 ( -1.614 0.000 3.352) 3.720 2.185 ( 1.718 0.000 1.125) 2.054 2.302 ( 4.230 0.000 -4.337) 6.059 2.331 ( 0.416 0.000 -2.656) 2.688 2.473 ( -5.571 0.000 2.205) 5.992 2.503 ( 2.215 0.000 1.682) 2.781 2.511 ( -2.402 0.000 -6.459) 6.891 2.515 ( -5.033 0.000 1.833) 5.357 2.540 ( 3.672 0.000 0.198) 3.677 2.613 ( 2.705 0.000 -1.729) 3.210 2.685 ( -0.273 0.000 1.006) 1.042 2.770 ( 5.103 0.000 -0.327) 5.113 2.779 ( 4.957 0.000 5.537) 7.431 2.826 ( 2.912 0.000 -0.853) 3.034 2.865 ( 2.861 0.000 -0.585) 2.920 2.925 ( 1.224 0.000 2.157) 2.480 2.934 ( 4.841 0.000 -0.889) 4.922 2.964 ( 1.496 0.000 4.690) 4.923 3.043 ( 2.633 0.000 0.376) 2.660 3.055 ( -1.095 0.000 3.442) 3.612 3.097 ( 3.698 0.000 -2.624) 4.534 3.187 ( 0.254 0.000 -2.776) 2.788 3.282 ( 4.271 0.000 -2.705) 5.055 3.286 ( 0.920 0.000 1.275) 1.572 3.334 ( 1.736 0.000 -5.717) 5.975 3.358 ( -0.164 0.000 2.428) 2.434 3.484 ( 5.415 0.000 2.735) 6.067 3.581 ( 3.307 0.000 5.050) 6.036 3.591 ( 1.017 0.000 -1.272) 1.629 3.630 ( 0.138 0.000 0.665) 0.679 3.678 ( 6.528 0.000 -1.349) 6.666 3.709 ( 5.506 0.000 3.612) 6.585 3.745 ( 1.640 0.000 -1.713) 2.371 3.793 ( 9.623 0.000 -4.880) 10.789 3.805 ( 5.970 0.000 -0.570) 5.997 3.986 ( 8.183 0.000 -2.516) 8.561 4.085 ( 2.517 0.000 0.495) 2.566 4.205 ( 1.481 0.000 -5.877) 6.061 4.266 ( 8.743 0.000 2.877) 9.204 4.283 ( 7.127 0.000 2.001) 7.403 4.299 ( 4.178 0.000 5.618) 7.001 4.359 ( 4.825 0.000 -2.760) 5.558 4.403 ( 2.948 0.000 -2.163) 3.656 4.418 ( 3.409 0.000 1.932) 3.918 4.519 ( 5.925 0.000 -5.922) 8.377 4.578 ( 9.094 0.000 2.913) 9.549 4.593 ( 5.373 0.000 0.481) 5.395 4.693 ( 4.175 0.000 -3.379) 5.371 4.771 ( 9.845 0.000 2.294) 10.109 4.790 ( 9.159 0.000 -1.975) 9.370 4.941 ( 5.289 0.000 1.257) 5.437 4.949 ( -0.775 0.000 1.812) 1.971 4.969 ( 0.774 0.000 3.166) 3.259 5.063 ( 3.578 0.000 3.730) 5.169 5.081 ( 2.904 0.000 -1.930) 3.487 5.180 ( 0.546 0.000 0.004) 0.546 5.191 ( 0.121 0.000 -4.409) 4.410 5.247 ( 1.503 0.000 3.147) 3.487 5.313 ( 2.384 0.000 -4.468) 5.065 5.365 ( 0.983 0.000 -2.817) 2.984 5.417 ( 1.818 0.000 0.452) 1.874 5.422 ( -1.960 0.000 3.271) 3.813 5.560 ( 0.605 0.000 0.103) 0.614 5.583 ( -0.792 0.000 -0.846) 1.159 5.663 ( -2.423 0.000 1.483) 2.840 5.690 ( -5.935 0.000 0.204) 5.938 5.721 ( -4.817 0.000 -0.845) 4.890 5.768 ( -5.086 0.000 -1.839) 5.408 5.891 ( -3.530 0.000 0.398) 3.552 5.901 ( -1.658 0.000 0.850) 1.863 6.056 ( -6.613 0.000 -2.041) 6.921 6.060 ( -2.001 0.000 0.985) 2.230 6.081 ( -3.777 0.000 1.033) 3.916 6.107 ( -5.794 0.000 -1.522) 5.991 6.131 ( -4.635 0.000 -0.825) 4.708 6.167 ( -4.951 0.000 0.487) 4.975 6.231 ( -5.696 0.000 -2.486) 6.215 6.243 ( -6.217 0.000 -1.202) 6.332 6.280 ( -0.873 0.000 1.940) 2.128 6.298 ( 0.176 0.000 1.782) 1.791 6.321 ( -1.501 0.000 -1.292) 1.980 6.378 ( -2.430 0.000 0.980) 2.620 6.451 ( -0.173 0.000 -1.919) 1.927 6.476 ( -0.602 0.000 0.099) 0.610 6.478 ( -5.007 0.000 -0.518) 5.034 6.619 ( -7.718 0.000 -0.189) 7.721 6.689 ( 1.791 0.000 -0.553) 1.874 6.780 ( -0.744 0.000 -4.722) 4.780 6.876 ( 3.564 0.000 -1.670) 3.936 6.951 ( -2.526 0.000 7.351) 7.773 7.131 ( -8.050 0.000 7.452) 10.970 7.226 ( -7.771 0.000 -4.214) 8.840 7.631 ( -0.799 0.000 0.793) 1.126 7.653 ( -0.790 0.000 0.046) 0.791 7.678 ( -2.145 0.000 1.844) 2.829 7.732 ( -1.867 0.000 -0.596) 1.960 ======================= Grid point 45 (26/36) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -7.813 0.000 4.512) 9.022 0.561 ( -1.703 0.000 -8.039) 8.217 0.749 ( -4.830 0.000 -0.003) 4.830 0.840 ( -2.893 0.000 -3.656) 4.662 1.129 ( 7.916 0.000 -5.212) 9.478 1.246 ( 4.967 0.000 0.000) 4.967 1.316 ( 0.008 0.000 0.409) 0.410 1.334 ( -7.482 0.000 3.689) 8.342 1.393 ( 5.328 0.000 1.855) 5.642 1.495 ( 4.196 0.000 -3.024) 5.172 1.499 ( 4.293 0.000 0.687) 4.347 1.502 ( 5.806 0.000 -5.329) 7.881 1.561 ( 0.164 0.000 0.431) 0.461 1.594 ( -5.029 0.000 1.300) 5.194 1.639 ( -7.027 0.000 0.763) 7.068 1.692 ( -1.715 0.000 -3.191) 3.623 1.776 ( 1.642 0.000 1.559) 2.264 1.781 ( -1.778 0.000 -0.444) 1.832 1.830 ( -1.715 0.000 6.333) 6.562 1.882 ( 1.368 0.000 2.916) 3.221 1.908 ( 1.302 0.000 0.439) 1.374 1.985 ( -3.493 0.000 -2.963) 4.581 2.071 ( 3.594 0.000 -0.206) 3.600 2.083 ( -0.771 0.000 4.976) 5.035 2.200 ( 0.331 0.000 1.700) 1.732 2.260 ( 5.051 0.000 -5.721) 7.632 2.279 ( -9.684 0.000 -0.175) 9.685 2.325 ( 0.690 0.000 -2.881) 2.962 2.358 ( -4.367 0.000 6.020) 7.437 2.405 ( -4.334 0.000 -7.017) 8.247 2.484 ( 6.237 0.000 4.496) 7.688 2.558 ( 1.383 0.000 0.953) 1.680 2.582 ( 0.850 0.000 2.213) 2.371 2.632 ( -0.837 0.000 -1.025) 1.323 2.776 ( 5.321 0.000 -0.261) 5.327 2.848 ( -0.522 0.000 2.037) 2.103 2.859 ( 1.152 0.000 1.689) 2.044 2.870 ( 3.218 0.000 -3.058) 4.439 2.915 ( 1.678 0.000 1.629) 2.338 2.949 ( 0.568 0.000 1.957) 2.037 3.008 ( -2.100 0.000 4.618) 5.073 3.015 ( 3.849 0.000 -2.809) 4.766 3.041 ( 3.590 0.000 1.512) 3.896 3.098 ( 2.198 0.000 1.200) 2.505 3.139 ( 0.009 0.000 -2.563) 2.563 3.172 ( -1.238 0.000 -3.061) 3.302 3.279 ( -2.039 0.000 -0.925) 2.239 3.280 ( -0.945 0.000 -1.699) 1.944 3.343 ( -1.247 0.000 4.413) 4.586 3.414 ( 3.668 0.000 -7.500) 8.348 3.585 ( 2.331 0.000 6.362) 6.775 3.609 ( 0.673 0.000 -0.741) 1.001 3.611 ( 1.237 0.000 0.950) 1.560 3.648 ( 0.899 0.000 2.027) 2.218 3.718 ( -1.544 0.000 -2.491) 2.931 3.764 ( 0.785 0.000 -6.742) 6.787 3.810 ( 3.043 0.000 7.922) 8.486 3.937 ( 5.061 0.000 3.768) 6.310 3.955 ( 4.286 0.000 -5.907) 7.298 4.053 ( -0.072 0.000 -1.243) 1.245 4.138 ( 1.289 0.000 0.430) 1.359 4.207 ( -0.431 0.000 -5.368) 5.385 4.355 ( 0.773 0.000 6.820) 6.864 4.379 ( 1.552 0.000 1.790) 2.369 4.416 ( 1.032 0.000 1.084) 1.497 4.446 ( 2.616 0.000 -4.021) 4.797 4.485 ( 4.254 0.000 0.523) 4.286 4.504 ( 5.208 0.000 -2.041) 5.593 4.646 ( -1.502 0.000 2.689) 3.080 4.648 ( 4.745 0.000 -5.454) 7.229 4.767 ( 6.089 0.000 4.236) 7.417 4.822 ( 7.548 0.000 -4.293) 8.683 4.929 ( 4.133 0.000 -0.532) 4.167 4.929 ( 2.622 0.000 5.251) 5.869 4.974 ( 1.173 0.000 3.973) 4.143 5.012 ( 4.000 0.000 1.271) 4.197 5.026 ( 2.515 0.000 -1.161) 2.770 5.104 ( -1.189 0.000 0.297) 1.226 5.136 ( 3.594 0.000 -2.793) 4.551 5.222 ( 5.288 0.000 -0.814) 5.350 5.225 ( -1.512 0.000 1.055) 1.844 5.265 ( -0.996 0.000 0.389) 1.069 5.310 ( 4.060 0.000 0.589) 4.103 5.384 ( 1.298 0.000 0.623) 1.440 5.410 ( -5.839 0.000 -0.514) 5.862 5.464 ( 0.897 0.000 -1.129) 1.442 5.520 ( 1.116 0.000 -0.735) 1.336 5.547 ( -2.964 0.000 -1.439) 3.295 5.595 ( -1.156 0.000 0.825) 1.420 5.676 ( -0.461 0.000 -1.007) 1.108 5.700 ( -1.832 0.000 1.516) 2.378 5.716 ( 2.669 0.000 -1.381) 3.005 5.822 ( -0.126 0.000 -0.160) 0.203 5.871 ( -2.031 0.000 -0.090) 2.033 5.895 ( -4.716 0.000 -2.314) 5.253 5.925 ( -6.982 0.000 2.406) 7.385 5.990 ( -2.603 0.000 -0.524) 2.655 6.023 ( -4.170 0.000 -1.821) 4.551 6.036 ( -2.435 0.000 1.707) 2.974 6.075 ( -5.436 0.000 2.198) 5.864 6.086 ( -3.483 0.000 -2.740) 4.431 6.117 ( -3.971 0.000 -3.004) 4.979 6.276 ( -0.642 0.000 2.187) 2.280 6.304 ( 0.077 0.000 -1.362) 1.364 6.338 ( 2.233 0.000 1.724) 2.821 6.356 ( 0.323 0.000 -2.251) 2.274 6.391 ( -2.081 0.000 -1.580) 2.612 6.456 ( -6.069 0.000 1.809) 6.333 6.467 ( 1.161 0.000 -0.670) 1.340 6.468 ( -0.548 0.000 -1.262) 1.376 6.732 ( 1.660 0.000 0.243) 1.677 6.786 ( -0.520 0.000 -1.996) 2.063 6.875 ( -3.929 0.000 7.073) 8.091 6.933 ( 2.268 0.000 -4.532) 5.068 7.017 ( -2.686 0.000 7.074) 7.567 7.119 ( -1.414 0.000 -5.525) 5.703 7.624 ( -0.089 0.000 1.545) 1.547 7.645 ( 0.086 0.000 -0.589) 0.596 7.646 ( -0.504 0.000 1.734) 1.806 7.691 ( -1.844 0.000 -0.804) 2.012 ======================= Grid point 46 (27/36) ======================= q-point: (-0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 6.627 0.000 -3.568) 7.526 0.632 ( 10.062 0.000 -7.688) 12.663 0.754 ( 5.747 0.000 5.156) 7.722 0.812 ( -2.239 0.000 -6.155) 6.550 1.106 ( -9.395 0.000 -2.371) 9.689 1.235 ( 2.829 0.000 -1.452) 3.180 1.288 ( -4.357 0.000 6.753) 8.037 1.381 ( 3.430 0.000 -1.358) 3.689 1.387 ( -7.627 0.000 2.640) 8.071 1.459 ( -6.567 0.000 -0.358) 6.577 1.476 ( -0.803 0.000 -2.003) 2.158 1.504 ( -0.708 0.000 -4.165) 4.224 1.621 ( -2.503 0.000 -3.276) 4.123 1.629 ( 0.600 0.000 -1.965) 2.054 1.630 ( 5.634 0.000 1.546) 5.842 1.647 ( 6.855 0.000 2.146) 7.184 1.781 ( 3.530 0.000 2.479) 4.314 1.782 ( 0.081 0.000 -1.090) 1.093 1.871 ( -4.397 0.000 0.176) 4.400 1.885 ( 1.879 0.000 2.357) 3.015 1.930 ( 3.905 0.000 1.425) 4.157 1.977 ( 0.991 0.000 -2.751) 2.924 2.052 ( -1.061 0.000 4.213) 4.344 2.119 ( -5.852 0.000 3.075) 6.611 2.141 ( 0.301 0.000 -0.403) 0.503 2.199 ( -3.363 0.000 0.007) 3.363 2.238 ( 0.959 0.000 6.259) 6.332 2.310 ( 1.311 0.000 -2.632) 2.940 2.326 ( 4.009 0.000 1.110) 4.160 2.466 ( 1.041 0.000 -4.415) 4.536 2.547 ( -2.672 0.000 7.371) 7.841 2.550 ( -2.596 0.000 -0.633) 2.672 2.583 ( 0.480 0.000 -1.006) 1.115 2.623 ( 2.978 0.000 -3.783) 4.815 2.804 ( -2.687 0.000 1.621) 3.138 2.830 ( -4.201 0.000 -2.547) 4.913 2.862 ( 1.689 0.000 -0.885) 1.907 2.887 ( -0.156 0.000 -1.203) 1.213 2.931 ( -2.044 0.000 -0.196) 2.054 2.944 ( 1.698 0.000 3.160) 3.587 3.018 ( 1.730 0.000 -1.836) 2.523 3.064 ( -4.913 0.000 -0.280) 4.921 3.065 ( -0.700 0.000 3.246) 3.321 3.087 ( 0.793 0.000 -1.591) 1.778 3.134 ( -0.940 0.000 0.034) 0.941 3.138 ( -1.465 0.000 -1.839) 2.351 3.261 ( 1.077 0.000 -0.136) 1.085 3.274 ( 0.735 0.000 -1.458) 1.633 3.300 ( -3.150 0.000 3.478) 4.692 3.456 ( 0.450 0.000 -6.851) 6.866 3.567 ( -2.195 0.000 6.207) 6.584 3.606 ( -1.675 0.000 -0.464) 1.738 3.646 ( -1.008 0.000 2.506) 2.701 3.668 ( 2.143 0.000 2.243) 3.102 3.675 ( -1.831 0.000 -2.478) 3.081 3.743 ( -1.761 0.000 -3.796) 4.185 3.830 ( -2.499 0.000 4.427) 5.083 3.956 ( -3.890 0.000 -6.159) 7.285 3.998 ( 0.441 0.000 4.115) 4.138 4.015 ( -3.711 0.000 -3.541) 5.129 4.130 ( -1.452 0.000 1.828) 2.334 4.183 ( -1.949 0.000 -3.901) 4.361 4.320 ( -3.913 0.000 6.665) 7.728 4.384 ( -1.273 0.000 2.932) 3.196 4.398 ( -2.307 0.000 1.162) 2.583 4.466 ( -2.340 0.000 -3.771) 4.438 4.501 ( -2.910 0.000 4.666) 5.499 4.515 ( -2.137 0.000 -3.077) 3.746 4.554 ( -6.106 0.000 -1.169) 6.217 4.699 ( -0.780 0.000 -2.015) 2.160 4.741 ( -7.018 0.000 3.645) 7.908 4.863 ( -5.444 0.000 -5.632) 7.833 4.904 ( -3.675 0.000 2.548) 4.471 4.971 ( -0.946 0.000 3.274) 3.408 4.984 ( -1.256 0.000 1.516) 1.969 5.008 ( -4.599 0.000 2.487) 5.228 5.053 ( -7.666 0.000 -4.024) 8.658 5.082 ( 0.122 0.000 1.807) 1.811 5.121 ( 2.098 0.000 -3.057) 3.708 5.212 ( 3.933 0.000 2.384) 4.599 5.215 ( -3.674 0.000 -0.807) 3.761 5.305 ( -4.904 0.000 -2.644) 5.571 5.324 ( -1.567 0.000 -0.643) 1.694 5.406 ( 7.706 0.000 1.483) 7.847 5.415 ( -4.713 0.000 -2.249) 5.222 5.432 ( 2.393 0.000 2.309) 3.325 5.516 ( 0.192 0.000 -0.794) 0.817 5.544 ( -1.364 0.000 -1.030) 1.709 5.598 ( -0.451 0.000 0.045) 0.453 5.619 ( -0.396 0.000 3.577) 3.598 5.690 ( 3.320 0.000 0.564) 3.368 5.743 ( -0.137 0.000 -2.541) 2.545 5.851 ( 1.000 0.000 -2.128) 2.351 5.868 ( 2.676 0.000 0.729) 2.773 5.876 ( 4.017 0.000 -0.414) 4.038 5.962 ( 4.096 0.000 -0.099) 4.097 5.992 ( 2.183 0.000 -1.849) 2.861 5.998 ( 3.026 0.000 0.484) 3.064 6.041 ( 4.202 0.000 1.922) 4.620 6.061 ( 6.090 0.000 1.739) 6.334 6.086 ( 2.592 0.000 -3.080) 4.026 6.115 ( 3.798 0.000 -1.750) 4.181 6.264 ( 0.306 0.000 2.888) 2.904 6.319 ( 0.891 0.000 -1.726) 1.942 6.345 ( 0.500 0.000 -0.813) 0.955 6.356 ( -2.099 0.000 0.020) 2.100 6.389 ( 1.321 0.000 -1.305) 1.858 6.421 ( 2.211 0.000 1.018) 2.434 6.460 ( -0.089 0.000 -0.940) 0.944 6.506 ( 3.203 0.000 -0.708) 3.281 6.714 ( -2.343 0.000 4.265) 4.866 6.735 ( -3.251 0.000 0.250) 3.261 6.859 ( 0.448 0.000 3.800) 3.827 7.010 ( 2.722 0.000 5.646) 6.268 7.015 ( 5.239 0.000 -7.131) 8.849 7.139 ( 2.824 0.000 -5.344) 6.045 7.624 ( 0.376 0.000 1.493) 1.540 7.647 ( -0.566 0.000 -0.761) 0.949 7.663 ( 1.655 0.000 2.016) 2.609 7.671 ( 0.718 0.000 -0.729) 1.023 ======================= Grid point 47 (28/36) ======================= q-point: (-0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 9.319 0.000 -8.133) 12.369 0.717 ( -5.007 0.000 5.561) 7.483 0.828 ( -2.213 0.000 7.297) 7.625 0.932 ( 16.092 0.000 -6.521) 17.363 1.032 ( -1.269 0.000 1.730) 2.145 1.144 ( -2.095 0.000 3.786) 4.327 1.209 ( -6.221 0.000 -6.327) 8.873 1.282 ( -1.465 0.000 0.506) 1.550 1.370 ( -3.248 0.000 -2.966) 4.398 1.420 ( 2.834 0.000 -0.961) 2.993 1.475 ( 0.807 0.000 -3.780) 3.865 1.476 ( -2.243 0.000 -2.741) 3.542 1.556 ( -4.764 0.000 3.180) 5.728 1.610 ( -2.664 0.000 -4.275) 5.037 1.674 ( -0.808 0.000 0.703) 1.071 1.737 ( -2.941 0.000 4.657) 5.508 1.779 ( -3.802 0.000 -6.897) 7.876 1.782 ( -3.864 0.000 5.186) 6.467 1.815 ( 3.977 0.000 -0.780) 4.053 1.921 ( 3.539 0.000 0.823) 3.633 2.009 ( 1.384 0.000 2.049) 2.473 2.030 ( 1.022 0.000 4.052) 4.179 2.034 ( 4.464 0.000 2.296) 5.020 2.101 ( 1.960 0.000 2.784) 3.405 2.129 ( 4.592 0.000 -3.166) 5.578 2.208 ( 0.457 0.000 3.100) 3.133 2.218 ( -3.495 0.000 2.065) 4.060 2.367 ( 1.199 0.000 6.494) 6.604 2.367 ( -8.424 0.000 -5.721) 10.183 2.411 ( 3.429 0.000 5.507) 6.487 2.494 ( 0.721 0.000 0.071) 0.725 2.562 ( 3.994 0.000 1.867) 4.408 2.574 ( -1.181 0.000 -3.743) 3.925 2.661 ( -4.359 0.000 -6.617) 7.924 2.714 ( -2.687 0.000 0.473) 2.729 2.794 ( 1.241 0.000 -4.523) 4.690 2.838 ( -4.227 0.000 -1.604) 4.521 2.863 ( -4.033 0.000 -0.237) 4.040 2.871 ( -0.710 0.000 -1.188) 1.383 2.896 ( -7.253 0.000 1.413) 7.389 2.973 ( -1.726 0.000 -2.034) 2.668 3.011 ( -4.054 0.000 3.861) 5.598 3.058 ( -1.537 0.000 -0.252) 1.557 3.059 ( 1.354 0.000 -3.816) 4.049 3.105 ( -3.692 0.000 2.447) 4.430 3.129 ( 0.677 0.000 1.466) 1.615 3.209 ( -4.244 0.000 0.342) 4.257 3.284 ( -0.128 0.000 0.902) 0.911 3.296 ( 0.556 0.000 -0.512) 0.756 3.426 ( -3.346 0.000 -3.995) 5.210 3.515 ( -2.843 0.000 7.636) 8.148 3.541 ( -3.104 0.000 -3.809) 4.913 3.604 ( -2.593 0.000 2.448) 3.566 3.642 ( -2.886 0.000 -1.478) 3.242 3.688 ( -7.782 0.000 5.628) 9.604 3.701 ( 0.783 0.000 1.579) 1.762 3.717 ( -1.760 0.000 -6.621) 6.851 3.806 ( -9.388 0.000 -4.533) 10.425 3.874 ( -9.287 0.000 -5.374) 10.730 3.925 ( -8.558 0.000 3.795) 9.361 4.102 ( -1.140 0.000 3.846) 4.012 4.122 ( -3.184 0.000 -3.189) 4.507 4.210 ( -6.027 0.000 5.960) 8.476 4.302 ( -6.056 0.000 0.568) 6.083 4.306 ( -5.761 0.000 3.920) 6.968 4.356 ( -5.227 0.000 -1.754) 5.513 4.402 ( -4.476 0.000 6.207) 7.652 4.456 ( -2.603 0.000 -5.430) 6.022 4.486 ( -2.076 0.000 -4.563) 5.013 4.586 ( -8.403 0.000 0.596) 8.424 4.607 ( -4.588 0.000 4.808) 6.645 4.676 ( -9.200 0.000 -6.583) 11.313 4.770 ( -12.297 0.000 2.856) 12.624 4.775 ( -8.125 0.000 0.011) 8.125 4.939 ( -1.455 0.000 0.262) 1.479 4.939 ( -2.157 0.000 1.569) 2.667 5.015 ( 0.599 0.000 -0.164) 0.622 5.056 ( -2.197 0.000 3.848) 4.431 5.118 ( -3.126 0.000 -4.039) 5.108 5.173 ( -5.794 0.000 -2.400) 6.272 5.220 ( 1.160 0.000 -4.467) 4.615 5.230 ( -3.340 0.000 2.988) 4.482 5.314 ( 2.268 0.000 -2.438) 3.330 5.321 ( -1.900 0.000 0.930) 2.115 5.436 ( -1.023 0.000 -1.751) 2.028 5.502 ( -2.126 0.000 4.583) 5.052 5.528 ( 3.003 0.000 -5.005) 5.837 5.552 ( 1.771 0.000 2.003) 2.673 5.644 ( 6.090 0.000 3.959) 7.264 5.669 ( 4.602 0.000 1.088) 4.729 5.737 ( 1.075 0.000 -2.888) 3.081 5.753 ( 2.655 0.000 0.358) 2.679 5.920 ( 4.364 0.000 -2.224) 4.898 5.924 ( 1.678 0.000 -1.044) 1.976 6.018 ( 8.412 0.000 1.609) 8.564 6.029 ( 2.005 0.000 2.573) 3.262 6.097 ( 3.533 0.000 -0.403) 3.555 6.114 ( 5.572 0.000 0.798) 5.629 6.129 ( 2.204 0.000 -2.822) 3.581 6.152 ( 5.121 0.000 2.477) 5.688 6.191 ( 5.720 0.000 1.045) 5.815 6.228 ( 5.672 0.000 -0.022) 5.672 6.312 ( 0.119 0.000 -0.588) 0.600 6.317 ( 2.610 0.000 -0.595) 2.677 6.347 ( -0.161 0.000 -2.600) 2.605 6.410 ( 5.775 0.000 -0.792) 5.829 6.413 ( 1.064 0.000 0.379) 1.129 6.446 ( 0.484 0.000 1.366) 1.449 6.500 ( 4.148 0.000 -2.293) 4.740 6.596 ( 3.771 0.000 2.994) 4.815 6.678 ( -1.964 0.000 0.569) 2.045 6.705 ( 2.394 0.000 2.328) 3.339 6.828 ( -2.433 0.000 3.242) 4.054 7.103 ( 2.927 0.000 -7.837) 8.366 7.141 ( 8.218 0.000 4.706) 9.470 7.252 ( 7.808 0.000 -4.694) 9.110 7.639 ( 0.141 0.000 0.060) 0.153 7.643 ( 1.224 0.000 1.070) 1.626 7.704 ( 2.032 0.000 -0.780) 2.177 7.705 ( 2.083 0.000 2.100) 2.958 ======================= Grid point 48 (29/36) ======================= q-point: (-0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.423 0.000 14.971) 14.977 0.764 ( -4.049 0.000 11.562) 12.251 0.856 ( 7.806 0.000 -7.009) 10.491 1.007 ( 1.274 0.000 -1.419) 1.907 1.052 ( -7.970 0.000 -2.552) 8.369 1.122 ( 1.099 0.000 -0.918) 1.432 1.180 ( 1.700 0.000 -5.000) 5.281 1.318 ( -2.876 0.000 0.864) 3.003 1.370 ( 1.175 0.000 -3.573) 3.762 1.377 ( -0.522 0.000 -1.944) 2.013 1.416 ( -4.691 0.000 -1.399) 4.895 1.470 ( 1.745 0.000 -2.735) 3.244 1.471 ( -4.904 0.000 -1.866) 5.247 1.509 ( -2.278 0.000 7.325) 7.671 1.620 ( -7.109 0.000 -10.132) 12.377 1.685 ( 1.532 0.000 -2.823) 3.212 1.714 ( 0.070 0.000 7.785) 7.785 1.797 ( 6.380 0.000 2.912) 7.013 1.900 ( 2.850 0.000 -2.209) 3.605 1.937 ( -1.425 0.000 0.767) 1.618 2.016 ( 0.222 0.000 2.090) 2.102 2.058 ( 1.593 0.000 2.424) 2.900 2.102 ( 0.637 0.000 -0.654) 0.913 2.170 ( -5.660 0.000 -5.147) 7.651 2.188 ( -0.750 0.000 2.544) 2.652 2.193 ( -0.564 0.000 -4.391) 4.427 2.242 ( 6.276 0.000 5.540) 8.371 2.262 ( 6.842 0.000 1.349) 6.974 2.371 ( -3.902 0.000 2.056) 4.410 2.387 ( 0.215 0.000 4.853) 4.858 2.499 ( -5.885 0.000 -2.591) 6.430 2.517 ( -3.762 0.000 -3.282) 4.992 2.599 ( 1.589 0.000 1.011) 1.883 2.610 ( -1.377 0.000 -4.203) 4.422 2.672 ( -5.270 0.000 0.715) 5.318 2.715 ( -5.860 0.000 -4.433) 7.348 2.744 ( -1.255 0.000 4.762) 4.925 2.772 ( -2.923 0.000 3.325) 4.427 2.871 ( 3.211 0.000 -2.854) 4.297 2.872 ( 0.815 0.000 -0.857) 1.183 2.903 ( -6.188 0.000 3.143) 6.940 2.938 ( -0.466 0.000 -0.836) 0.957 3.001 ( -3.735 0.000 3.840) 5.357 3.047 ( -0.089 0.000 0.269) 0.283 3.060 ( -2.869 0.000 -4.897) 5.676 3.144 ( 1.987 0.000 -0.055) 1.987 3.162 ( 0.287 0.000 -1.838) 1.860 3.224 ( -5.318 0.000 0.310) 5.327 3.296 ( -0.250 0.000 -1.712) 1.730 3.337 ( -4.470 0.000 0.161) 4.473 3.449 ( -3.446 0.000 7.593) 8.339 3.452 ( -7.911 0.000 0.222) 7.914 3.498 ( -1.760 0.000 -3.844) 4.227 3.543 ( -4.466 0.000 -0.873) 4.550 3.604 ( -6.247 0.000 -0.927) 6.315 3.637 ( -1.399 0.000 0.009) 1.399 3.652 ( -7.046 0.000 -0.343) 7.054 3.673 ( -6.151 0.000 -1.779) 6.403 3.730 ( -2.559 0.000 -0.296) 2.576 3.736 ( -0.728 0.000 -1.887) 2.022 4.075 ( -1.038 0.000 -2.403) 2.618 4.080 ( -1.290 0.000 3.947) 4.152 4.117 ( -2.109 0.000 5.088) 5.507 4.201 ( -3.856 0.000 3.822) 5.429 4.210 ( -2.455 0.000 -3.337) 4.143 4.226 ( -6.661 0.000 0.648) 6.693 4.335 ( -3.777 0.000 1.382) 4.022 4.394 ( -6.424 0.000 -3.633) 7.380 4.400 ( -2.882 0.000 -0.350) 2.904 4.435 ( -3.636 0.000 -3.149) 4.810 4.547 ( -1.631 0.000 2.561) 3.036 4.550 ( -3.355 0.000 -3.126) 4.585 4.571 ( -5.067 0.000 1.267) 5.223 4.606 ( -6.600 0.000 -1.264) 6.720 4.854 ( -4.289 0.000 -1.309) 4.484 4.931 ( 0.230 0.000 1.281) 1.302 4.998 ( -3.622 0.000 -2.364) 4.325 5.024 ( -0.337 0.000 4.595) 4.607 5.070 ( 0.980 0.000 0.047) 0.981 5.081 ( -3.303 0.000 0.811) 3.401 5.179 ( -0.915 0.000 5.689) 5.762 5.252 ( 1.461 0.000 -6.606) 6.765 5.280 ( -2.328 0.000 1.186) 2.613 5.354 ( 1.273 0.000 -2.209) 2.550 5.415 ( -1.075 0.000 -5.124) 5.235 5.435 ( -2.126 0.000 -0.640) 2.221 5.590 ( 1.746 0.000 1.059) 2.042 5.625 ( 3.205 0.000 -0.555) 3.253 5.750 ( 2.562 0.000 3.273) 4.156 5.760 ( 3.508 0.000 3.841) 5.202 5.801 ( 6.080 0.000 -1.325) 6.223 5.837 ( 4.037 0.000 2.156) 4.577 5.959 ( 1.292 0.000 -1.465) 1.954 5.990 ( 1.925 0.000 -2.629) 3.259 6.056 ( 0.883 0.000 2.618) 2.763 6.099 ( -0.200 0.000 0.441) 0.484 6.133 ( 1.795 0.000 0.119) 1.799 6.186 ( 0.606 0.000 1.211) 1.354 6.204 ( 2.831 0.000 -0.385) 2.857 6.227 ( 1.943 0.000 0.960) 2.167 6.292 ( 0.305 0.000 -1.709) 1.736 6.307 ( 4.618 0.000 1.024) 4.730 6.337 ( 2.386 0.000 0.421) 2.423 6.347 ( 0.662 0.000 -1.801) 1.918 6.383 ( 4.009 0.000 -0.807) 4.090 6.446 ( -0.575 0.000 0.493) 0.757 6.459 ( 2.737 0.000 -0.143) 2.740 6.506 ( 2.411 0.000 -1.214) 2.699 6.595 ( 3.791 0.000 -1.211) 3.980 6.647 ( 1.666 0.000 2.074) 2.660 6.656 ( 0.189 0.000 0.164) 0.251 6.709 ( -3.291 0.000 2.964) 4.429 6.882 ( 6.891 0.000 4.083) 8.010 7.153 ( 1.872 0.000 -7.984) 8.200 7.305 ( 6.171 0.000 5.081) 7.994 7.417 ( 6.615 0.000 -5.521) 8.616 7.655 ( 1.303 0.000 0.615) 1.440 7.668 ( 0.942 0.000 0.769) 1.216 7.744 ( 1.377 0.000 2.057) 2.475 7.749 ( 2.209 0.000 -0.462) 2.257 ======================= Grid point 49 (30/36) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 0.966 1.919 13.051) 13.227 0.795 ( -2.357 5.555 13.469) 14.759 0.837 ( 0.012 -7.374 0.836) 7.422 1.020 ( 0.334 -8.275 7.713) 11.317 1.036 ( -2.114 5.671 -2.368) 6.499 1.094 ( 4.651 1.881 -10.619) 11.745 1.172 ( -2.454 -3.177 -11.431) 12.115 1.190 ( 2.185 -4.318 -5.838) 7.583 1.235 ( -0.335 -1.378 -2.999) 3.317 1.313 ( -0.414 -4.800 -8.354) 9.644 1.453 ( -2.754 10.062 7.235) 12.696 1.500 ( 3.690 9.644 0.739) 10.352 1.559 ( -2.954 7.038 0.263) 7.637 1.614 ( -3.801 4.231 -2.405) 6.175 1.689 ( 4.825 1.269 0.594) 5.025 1.723 ( -0.550 -4.044 3.613) 5.450 1.771 ( 1.318 3.298 0.299) 3.565 1.845 ( -0.991 -4.410 -0.228) 4.525 1.887 ( 1.895 -0.050 -0.535) 1.969 1.920 ( -0.555 0.082 -1.404) 1.511 1.994 ( 1.187 -6.301 5.039) 8.155 2.041 ( 1.194 -5.556 0.487) 5.704 2.083 ( -0.679 2.142 1.922) 2.957 2.086 ( -0.445 1.873 0.391) 1.964 2.168 ( 1.074 1.506 -0.969) 2.089 2.188 ( -2.550 1.489 0.220) 2.961 2.253 ( -1.408 -5.538 -0.039) 5.714 2.282 ( 1.533 -2.181 3.547) 4.437 2.307 ( -1.079 -2.909 0.689) 3.178 2.367 ( 0.814 -3.754 -2.184) 4.419 2.446 ( 0.983 1.750 2.478) 3.189 2.485 ( -2.720 -0.214 -1.838) 3.290 2.521 ( 1.891 0.666 -3.418) 3.963 2.534 ( 0.237 0.090 -4.288) 4.296 2.644 ( -1.967 3.321 3.664) 5.322 2.690 ( 1.279 1.148 -0.364) 1.757 2.715 ( -1.408 -1.023 2.952) 3.427 2.760 ( 1.446 -3.009 -1.654) 3.726 2.855 ( 1.879 1.165 -0.199) 2.220 2.865 ( -0.892 0.995 0.220) 1.355 2.920 ( -0.939 -0.460 0.524) 1.169 2.927 ( 0.119 -0.868 0.794) 1.183 2.970 ( -1.371 -0.054 -0.324) 1.410 2.985 ( 1.651 -1.215 -0.665) 2.155 3.081 ( -2.589 1.704 3.755) 4.869 3.141 ( -3.021 -3.018 3.010) 5.224 3.173 ( 0.707 3.191 -3.925) 5.107 3.208 ( 1.266 0.643 -2.726) 3.073 3.288 ( 0.627 3.010 2.385) 3.891 3.321 ( 1.187 0.458 -0.201) 1.288 3.386 ( -0.347 0.557 0.270) 0.710 3.409 ( 0.701 -1.217 -0.424) 1.467 3.472 ( -0.154 3.765 1.483) 4.050 3.509 ( -1.096 2.658 -2.500) 3.810 3.539 ( 1.401 -0.893 -1.892) 2.518 3.559 ( 0.024 -2.346 -3.500) 4.213 3.605 ( -0.274 0.493 2.035) 2.112 3.628 ( 0.060 -1.238 0.368) 1.293 3.717 ( -0.049 -0.313 -1.533) 1.565 3.721 ( -0.492 -0.490 -1.706) 1.842 4.052 ( -0.580 0.793 0.682) 1.195 4.063 ( -0.284 -0.897 1.198) 1.523 4.087 ( 0.429 -2.502 -0.586) 2.605 4.101 ( 1.001 -2.945 1.423) 3.420 4.130 ( 0.502 0.029 0.595) 0.779 4.156 ( -0.369 -2.400 -2.407) 3.419 4.252 ( 1.423 1.613 0.548) 2.220 4.277 ( -0.856 -0.707 -1.367) 1.761 4.431 ( -1.010 1.792 1.515) 2.555 4.446 ( 0.686 0.941 0.080) 1.167 4.469 ( -0.226 -0.489 -1.169) 1.287 4.480 ( 1.072 -0.754 -1.481) 1.978 4.621 ( -0.545 6.341 2.116) 6.707 4.665 ( -0.231 5.066 -1.644) 5.331 4.816 ( 2.964 -3.081 0.978) 4.386 4.857 ( -2.010 -4.746 -2.818) 5.874 4.936 ( 0.083 0.317 1.835) 1.864 4.971 ( -1.240 -2.120 -1.160) 2.717 5.052 ( 0.061 1.454 3.340) 3.643 5.094 ( 0.616 -2.046 -0.243) 2.150 5.179 ( 0.820 0.107 4.763) 4.835 5.196 ( 0.120 -1.325 4.356) 4.555 5.309 ( -0.858 1.723 -6.308) 6.595 5.347 ( -0.758 -1.874 -6.774) 7.069 5.405 ( -0.106 1.978 1.396) 2.424 5.433 ( -0.387 0.234 -1.420) 1.490 5.604 ( 0.158 0.015 1.287) 1.297 5.628 ( -0.485 -1.458 -1.023) 1.846 5.793 ( -0.090 1.365 4.356) 4.566 5.816 ( 0.975 0.299 3.393) 3.543 5.869 ( 0.973 -1.392 -0.053) 1.699 5.879 ( 0.454 -1.610 -0.953) 1.925 5.963 ( 0.239 0.432 -0.450) 0.668 5.987 ( -0.299 -1.228 -2.138) 2.483 6.080 ( -0.094 -0.021 0.652) 0.659 6.086 ( -0.219 -0.566 -0.028) 0.608 6.152 ( -0.560 0.856 1.631) 1.925 6.164 ( 0.818 -0.078 0.731) 1.100 6.226 ( -0.465 0.005 -0.142) 0.486 6.245 ( -0.451 -1.671 -1.235) 2.127 6.311 ( 0.509 1.794 0.477) 1.924 6.335 ( -0.259 2.809 -1.762) 3.326 6.366 ( 0.830 -2.307 0.631) 2.531 6.401 ( -0.393 -2.039 -2.549) 3.288 6.417 ( -0.728 1.229 1.495) 2.068 6.444 ( 0.219 -0.129 -0.878) 0.914 6.507 ( 0.216 1.700 0.663) 1.837 6.533 ( -0.023 -0.420 -2.014) 2.057 6.645 ( 0.233 0.628 1.375) 1.530 6.670 ( -0.992 -1.048 0.217) 1.459 6.679 ( -0.036 2.820 -0.021) 2.820 6.704 ( 2.488 0.609 -1.242) 2.847 7.014 ( 1.696 2.494 5.548) 6.314 7.090 ( -1.996 -3.647 -1.547) 4.436 7.412 ( -0.880 2.629 0.299) 2.788 7.463 ( -0.763 -1.817 -4.347) 4.773 7.694 ( -0.230 1.224 0.704) 1.431 7.696 ( 0.181 1.189 0.665) 1.375 7.747 ( -0.338 -0.446 1.244) 1.364 7.763 ( 0.329 -1.592 -0.096) 1.628 ======================= Grid point 50 (31/36) ======================= q-point: ( 0.14 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 0.230 6.682 9.008) 11.218 0.844 ( 3.472 -1.321 2.125) 4.280 0.885 ( 4.608 -2.176 4.046) 6.506 0.987 ( -0.158 -1.370 0.876) 1.634 1.053 ( -1.331 0.025 5.870) 6.019 1.133 ( 0.265 -2.247 -6.545) 6.926 1.165 ( -0.503 0.783 -7.749) 7.805 1.209 ( -4.420 0.771 -4.104) 6.081 1.283 ( 5.370 -2.223 -0.816) 5.869 1.311 ( 3.295 -5.338 -8.634) 10.672 1.425 ( -0.441 1.360 -1.392) 1.995 1.450 ( -0.379 0.404 1.772) 1.857 1.539 ( -0.245 6.140 1.685) 6.372 1.627 ( -0.656 7.154 -0.270) 7.189 1.701 ( 0.351 -1.841 -3.050) 3.580 1.736 ( 0.214 5.360 3.900) 6.632 1.803 ( -2.641 -0.052 -1.886) 3.246 1.827 ( 1.496 5.523 2.647) 6.305 1.892 ( -1.664 -7.315 -0.200) 7.504 1.921 ( 3.149 5.213 1.593) 6.295 1.993 ( -3.389 0.926 1.890) 3.989 2.042 ( -0.999 -1.665 3.115) 3.670 2.053 ( 2.894 -3.532 0.849) 4.644 2.092 ( 1.702 -4.960 -0.193) 5.247 2.163 ( -0.187 -2.872 2.093) 3.558 2.186 ( 0.212 1.381 -0.659) 1.545 2.255 ( -0.082 0.291 -1.084) 1.126 2.310 ( -3.689 -1.382 -0.963) 4.055 2.331 ( 4.912 -2.228 0.933) 5.474 2.382 ( 2.858 -4.981 1.311) 5.891 2.463 ( 1.754 1.552 3.824) 4.484 2.505 ( 3.154 -1.288 -0.186) 3.412 2.544 ( 0.243 2.425 -3.869) 4.573 2.600 ( 3.563 -1.798 -3.997) 5.648 2.663 ( 2.248 1.610 0.922) 2.914 2.700 ( 0.969 -1.507 -1.414) 2.282 2.738 ( 1.984 1.696 2.955) 3.943 2.800 ( 0.909 -3.228 -2.008) 3.909 2.852 ( 0.852 1.284 -0.346) 1.579 2.865 ( -0.444 -0.090 0.400) 0.604 2.935 ( 0.730 1.078 0.065) 1.303 2.949 ( 3.411 1.585 3.734) 5.300 3.011 ( 2.846 3.240 0.777) 4.382 3.033 ( 0.687 0.290 0.002) 0.746 3.058 ( -0.204 -0.369 2.367) 2.404 3.099 ( 2.499 -3.838 2.089) 5.034 3.218 ( 2.714 1.250 -1.974) 3.581 3.231 ( 1.944 0.149 -1.005) 2.193 3.307 ( 2.242 1.804 -0.711) 2.964 3.344 ( 1.591 -0.748 -0.424) 1.808 3.441 ( 3.022 2.724 -0.557) 4.107 3.475 ( 4.881 -0.001 -0.636) 4.922 3.528 ( 6.351 2.177 1.487) 6.877 3.566 ( 4.322 1.847 2.979) 5.564 3.585 ( 2.013 -0.528 -1.668) 2.667 3.629 ( 4.317 -0.955 -1.286) 4.605 3.637 ( 3.365 -0.496 -0.822) 3.499 3.661 ( 3.106 -2.230 -0.472) 3.853 3.725 ( 2.314 0.454 -2.505) 3.440 3.752 ( 6.053 -1.329 -2.038) 6.524 4.060 ( 1.603 1.920 -0.072) 2.502 4.088 ( 3.377 -0.705 2.164) 4.072 4.117 ( 2.845 -3.504 1.604) 4.790 4.134 ( 2.137 -4.283 -1.309) 4.962 4.203 ( 4.826 1.181 -1.162) 5.103 4.241 ( 5.913 -2.302 -0.844) 6.401 4.307 ( 3.829 1.378 -2.288) 4.669 4.337 ( 6.055 -0.492 0.392) 6.087 4.459 ( 3.589 1.820 -0.244) 4.032 4.472 ( 2.080 1.270 0.411) 2.472 4.541 ( 5.888 2.252 0.280) 6.310 4.575 ( 7.308 -1.121 -0.850) 7.442 4.662 ( 5.045 5.509 1.143) 7.557 4.691 ( 2.698 4.478 -0.801) 5.289 4.830 ( 0.655 -2.117 -2.370) 3.244 4.892 ( 2.933 -6.387 -2.366) 7.416 4.951 ( 1.546 -0.363 1.993) 2.548 4.963 ( 0.529 -1.346 1.787) 2.299 5.056 ( 0.435 2.065 2.753) 3.469 5.107 ( 0.681 -2.873 -1.061) 3.137 5.192 ( -0.211 -0.458 1.804) 1.873 5.198 ( -0.110 -1.042 3.809) 3.951 5.298 ( 0.320 1.197 -3.594) 3.801 5.330 ( -0.306 -1.611 -4.263) 4.568 5.427 ( 2.012 1.542 1.386) 2.889 5.440 ( 1.091 1.127 -1.123) 1.929 5.585 ( -1.830 -0.520 1.968) 2.737 5.596 ( -2.425 -0.999 -0.662) 2.705 5.758 ( -2.959 2.863 1.960) 4.561 5.799 ( -2.817 -0.047 0.787) 2.925 5.827 ( -4.224 -0.454 -0.896) 4.342 5.863 ( -2.174 -2.178 0.049) 3.078 5.948 ( -1.731 0.764 -0.302) 1.916 5.962 ( -1.490 -0.099 -2.659) 3.049 6.053 ( -2.172 -0.112 1.066) 2.422 6.073 ( -1.499 -2.052 0.348) 2.565 6.137 ( -0.578 1.239 1.169) 1.798 6.176 ( -1.309 -1.537 -0.752) 2.154 6.218 ( 0.090 -0.423 1.897) 1.946 6.233 ( -1.036 -1.481 0.253) 1.825 6.281 ( -3.792 1.702 -1.457) 4.404 6.291 ( -2.717 2.553 -0.537) 3.767 6.335 ( -3.948 -2.588 -1.542) 4.967 6.357 ( -3.308 -2.066 -1.214) 4.085 6.393 ( -0.984 2.651 1.755) 3.328 6.435 ( -1.158 -0.658 -0.639) 1.477 6.488 ( -2.384 1.982 0.122) 3.103 6.515 ( -1.756 -0.504 -1.430) 2.320 6.622 ( -2.743 1.805 0.272) 3.295 6.637 ( -1.307 -1.041 -0.094) 1.673 6.691 ( 0.199 2.417 -1.294) 2.749 6.766 ( 3.199 -1.904 -1.321) 3.951 6.974 ( -7.740 1.743 -1.612) 8.096 6.998 ( -2.513 -0.127 4.875) 5.486 7.318 ( -7.234 1.920 3.347) 8.198 7.369 ( -7.271 -2.186 -2.262) 7.922 7.671 ( -1.617 1.057 0.719) 2.062 7.682 ( -1.329 0.351 0.782) 1.581 7.727 ( -1.444 0.487 0.962) 1.802 7.751 ( -1.146 -1.334 0.007) 1.759 ======================= Grid point 51 (32/36) ======================= q-point: ( 0.29 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -1.900 6.458 -1.296) 6.855 0.796 ( -9.973 1.180 -2.085) 10.257 0.834 ( -7.949 -2.606 0.325) 8.372 0.942 ( -11.021 -6.505 0.407) 12.804 1.045 ( 4.994 7.241 -4.023) 9.672 1.124 ( 8.014 2.613 4.787) 9.694 1.225 ( 5.882 -3.249 3.296) 7.485 1.233 ( 5.423 -4.175 -2.002) 7.131 1.362 ( 0.753 1.525 -2.944) 3.400 1.431 ( 6.172 -0.004 -2.367) 6.611 1.469 ( 2.513 0.768 -3.561) 4.425 1.510 ( 0.630 1.151 0.685) 1.480 1.529 ( -0.236 0.090 0.938) 0.971 1.571 ( 2.126 -1.866 -1.031) 3.011 1.645 ( -3.614 1.708 -4.221) 5.814 1.740 ( -0.148 -4.031 -2.340) 4.663 1.776 ( 0.316 2.823 0.781) 2.946 1.830 ( -0.614 0.789 0.510) 1.123 1.870 ( -3.737 1.605 0.320) 4.080 1.953 ( 0.384 -5.135 1.643) 5.405 1.993 ( 1.826 4.040 3.049) 5.380 2.033 ( -0.176 3.634 3.605) 5.122 2.052 ( -3.932 7.060 3.895) 8.970 2.125 ( 0.373 -1.359 1.294) 1.913 2.158 ( -4.729 1.471 1.748) 5.252 2.192 ( 3.614 -3.376 2.514) 5.548 2.243 ( 0.236 -2.925 -1.501) 3.296 2.301 ( 0.652 -5.085 -1.290) 5.286 2.384 ( -0.697 -1.331 -2.647) 3.044 2.410 ( -0.254 -4.149 -4.070) 5.817 2.465 ( -1.051 0.727 2.474) 2.784 2.536 ( -1.227 -0.749 4.373) 4.604 2.574 ( 2.477 0.645 -0.482) 2.605 2.612 ( 4.000 -3.545 -2.921) 6.091 2.729 ( 3.636 5.055 -0.946) 6.298 2.776 ( 4.544 0.871 -3.135) 5.589 2.814 ( 3.259 0.672 1.664) 3.721 2.833 ( 0.074 2.215 3.396) 4.055 2.849 ( 2.508 -2.122 0.502) 3.324 2.902 ( 4.486 -3.013 0.754) 5.456 2.960 ( 1.311 2.259 0.525) 2.664 2.990 ( 0.084 0.712 2.752) 2.844 3.046 ( 1.137 0.479 0.504) 1.333 3.072 ( 1.306 -0.561 1.184) 1.850 3.079 ( 1.910 1.728 0.013) 2.576 3.149 ( 1.283 -2.698 -0.118) 2.990 3.274 ( 1.367 0.636 -1.483) 2.115 3.301 ( 3.042 -1.215 -2.630) 4.201 3.353 ( 1.592 2.814 -0.656) 3.299 3.391 ( 2.435 0.369 -0.853) 2.607 3.500 ( 3.325 1.845 0.562) 3.844 3.548 ( 2.110 -1.852 0.995) 2.979 3.622 ( 1.394 1.706 1.106) 2.465 3.644 ( 1.188 0.736 -0.618) 1.528 3.672 ( 4.324 -0.551 -3.560) 5.628 3.696 ( 1.246 -1.922 0.526) 2.350 3.726 ( 7.024 0.053 2.720) 7.532 3.749 ( 6.542 -1.894 3.010) 7.446 3.865 ( 9.014 3.443 -3.642) 10.314 3.944 ( 8.325 -3.441 -2.954) 9.480 4.106 ( 2.449 1.842 -0.270) 3.077 4.160 ( 1.450 -2.956 -2.774) 4.305 4.234 ( 8.750 -0.993 1.728) 8.975 4.246 ( 7.549 -2.034 2.076) 8.089 4.308 ( 6.205 1.459 -0.445) 6.389 4.348 ( 4.842 -2.441 -0.162) 5.425 4.420 ( 5.799 2.990 -2.002) 6.825 4.484 ( 7.328 -1.601 0.043) 7.500 4.504 ( 1.354 3.471 -0.037) 3.726 4.565 ( 4.417 -1.345 0.624) 4.659 4.663 ( 5.910 4.510 0.898) 7.488 4.720 ( 4.844 -0.164 0.833) 4.918 4.798 ( 7.890 3.173 0.643) 8.528 4.843 ( 10.167 4.030 -2.338) 11.184 4.898 ( 4.085 -3.002 0.321) 5.080 4.941 ( 2.572 -1.513 -0.659) 3.056 4.969 ( 1.605 0.549 2.676) 3.168 5.025 ( 3.959 -3.993 -2.406) 6.116 5.083 ( 2.443 1.120 2.973) 4.008 5.127 ( 1.198 -2.936 -0.232) 3.179 5.175 ( -0.532 -0.483 -0.447) 0.846 5.207 ( 1.817 -2.713 -0.168) 3.269 5.312 ( 0.326 0.474 -0.849) 1.026 5.335 ( 0.254 -1.555 -1.224) 1.995 5.461 ( 0.309 3.433 2.474) 4.243 5.488 ( 2.200 3.113 -0.467) 3.840 5.530 ( -1.548 -1.793 0.585) 2.440 5.558 ( -0.891 -2.252 0.751) 2.536 5.686 ( -3.309 1.082 -0.685) 3.548 5.703 ( -5.765 -0.584 -1.481) 5.981 5.742 ( -2.264 3.153 -0.396) 3.902 5.790 ( -4.140 0.406 0.156) 4.163 5.913 ( -1.171 1.527 -0.021) 1.925 5.921 ( -2.855 2.063 -1.691) 3.908 5.995 ( -3.980 -2.578 0.310) 4.752 6.014 ( -3.657 -3.372 0.277) 4.982 6.094 ( -4.595 0.284 0.419) 4.623 6.116 ( -3.886 0.809 0.172) 3.973 6.159 ( -6.380 0.840 -1.416) 6.589 6.174 ( -4.313 -0.004 -0.189) 4.317 6.197 ( -3.008 -2.441 -1.762) 4.255 6.200 ( -6.344 -3.018 -0.048) 7.025 6.257 ( -2.804 1.263 -0.000) 3.076 6.296 ( -1.451 -1.156 0.435) 1.906 6.374 ( -1.401 0.820 0.904) 1.858 6.387 ( -3.637 0.894 -0.911) 3.854 6.432 ( -1.212 1.858 -0.113) 2.221 6.468 ( -2.477 -0.766 -0.696) 2.685 6.552 ( -4.213 3.701 0.982) 5.693 6.586 ( -3.278 -0.924 -0.537) 3.448 6.678 ( -0.683 -0.274 -0.809) 1.093 6.757 ( -4.692 -5.343 0.711) 7.146 6.901 ( 2.483 4.641 -3.691) 6.429 6.965 ( 0.066 -0.518 2.429) 2.484 7.151 ( -7.667 1.725 5.054) 9.344 7.198 ( -7.832 -2.230 -1.276) 8.242 7.639 ( -1.134 0.667 0.952) 1.624 7.651 ( -1.332 -0.312 0.961) 1.671 7.694 ( -1.533 1.282 0.440) 2.046 7.721 ( -1.637 -0.987 -0.382) 1.949 ======================= Grid point 52 (33/36) ======================= q-point: ( 0.43 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -8.140 4.018 2.793) 9.497 0.596 ( -4.728 1.717 -5.298) 7.305 0.711 ( -3.276 -1.501 -3.106) 4.757 0.777 ( -2.645 -5.429 -7.122) 9.338 1.179 ( 6.498 4.668 -2.113) 8.275 1.266 ( 1.194 -0.922 -1.836) 2.377 1.307 ( -0.842 -0.076 4.872) 4.945 1.329 ( -0.496 -0.364 -0.335) 0.700 1.365 ( 4.729 -0.503 2.469) 5.359 1.424 ( -0.187 -3.977 -2.077) 4.490 1.508 ( 1.538 1.107 0.419) 1.941 1.543 ( 0.812 -2.561 0.222) 2.696 1.570 ( 5.689 5.939 -2.244) 8.524 1.630 ( -0.873 3.699 0.005) 3.801 1.696 ( 3.223 -1.557 1.915) 4.059 1.730 ( -2.797 -1.530 1.112) 3.377 1.764 ( 3.783 1.678 0.233) 4.145 1.813 ( -2.712 3.083 -1.105) 4.252 1.829 ( 0.750 2.889 -0.572) 3.039 1.893 ( -4.623 1.911 1.489) 5.219 1.967 ( -1.698 -0.388 -0.524) 1.819 2.002 ( 0.194 3.781 0.685) 3.848 2.051 ( 0.452 0.569 3.437) 3.513 2.070 ( -1.059 -4.938 -0.027) 5.050 2.146 ( -0.020 -1.612 6.178) 6.385 2.167 ( -6.590 -6.623 -2.079) 9.571 2.172 ( -5.859 -3.187 -0.817) 6.720 2.264 ( 2.650 -4.265 -4.971) 7.066 2.397 ( -1.447 1.877 0.711) 2.475 2.419 ( 0.010 -0.420 -5.012) 5.030 2.496 ( -0.157 0.176 2.245) 2.257 2.511 ( 1.928 -1.350 1.079) 2.589 2.645 ( 4.725 3.720 3.610) 7.014 2.694 ( -0.099 2.324 2.555) 3.455 2.787 ( 3.343 0.214 2.555) 4.213 2.822 ( 0.730 0.103 1.951) 2.086 2.867 ( 3.568 0.202 -0.905) 3.686 2.881 ( 1.661 0.397 1.287) 2.138 2.933 ( 2.615 0.518 0.321) 2.685 2.974 ( -0.255 1.121 -1.328) 1.756 2.997 ( 3.101 -1.243 0.436) 3.369 3.001 ( 2.805 -1.293 -0.934) 3.227 3.041 ( -1.172 1.027 1.211) 1.974 3.079 ( -0.847 -2.319 -0.917) 2.633 3.117 ( 1.301 0.764 -0.677) 1.653 3.144 ( -1.198 -1.724 -1.318) 2.479 3.276 ( -0.551 0.646 -1.827) 2.014 3.298 ( -1.742 -0.943 -1.465) 2.464 3.382 ( -0.014 3.646 1.932) 4.126 3.431 ( 1.455 0.029 -4.283) 4.523 3.565 ( 1.740 -0.185 4.331) 4.671 3.593 ( 1.964 -1.852 2.644) 3.778 3.636 ( 0.313 1.799 0.127) 1.830 3.659 ( 0.322 1.084 -2.418) 2.669 3.695 ( -0.398 -1.331 -1.202) 1.837 3.728 ( 0.873 -2.771 -5.636) 6.340 3.835 ( 3.497 2.002 5.889) 7.136 3.885 ( 4.394 -2.452 3.090) 5.905 4.010 ( 3.712 2.368 -3.014) 5.336 4.045 ( 1.462 -0.857 -2.360) 2.905 4.150 ( 1.182 1.160 0.037) 1.657 4.183 ( 0.606 -1.645 -2.548) 3.093 4.330 ( 1.535 -0.280 2.167) 2.671 4.353 ( 1.460 -2.343 0.474) 2.801 4.440 ( 2.415 2.568 3.644) 5.070 4.471 ( 4.145 -0.821 0.699) 4.283 4.523 ( 2.961 2.127 -1.856) 4.091 4.536 ( 3.081 4.136 -3.196) 6.067 4.599 ( -0.936 -3.221 2.265) 4.047 4.621 ( 4.340 -2.567 -3.255) 6.001 4.795 ( 4.590 2.410 3.797) 6.426 4.838 ( 4.894 -0.142 -0.091) 4.897 4.930 ( 4.690 1.251 1.857) 5.197 4.963 ( 2.440 -0.813 2.930) 3.899 4.966 ( 0.704 1.539 0.923) 1.927 5.004 ( 2.880 -2.021 -1.277) 3.743 5.043 ( 4.562 3.234 -2.110) 5.977 5.110 ( 3.052 -0.900 -2.126) 3.827 5.116 ( -0.670 -0.561 0.306) 0.926 5.159 ( -1.247 -3.519 1.657) 4.084 5.229 ( 6.837 1.853 0.184) 7.086 5.293 ( 4.177 0.192 0.247) 4.189 5.304 ( 2.954 -1.179 -0.113) 3.183 5.352 ( 2.377 -2.258 0.777) 3.369 5.417 ( -5.627 1.238 0.366) 5.774 5.443 ( -4.670 -1.123 -0.671) 4.850 5.530 ( -1.029 1.991 -1.329) 2.606 5.557 ( 0.104 -0.246 -1.544) 1.567 5.624 ( -1.142 1.014 1.535) 2.166 5.652 ( -0.677 -1.875 1.969) 2.802 5.731 ( -1.101 1.876 -3.162) 3.839 5.740 ( 0.302 1.271 -2.944) 3.221 5.832 ( -3.480 0.925 0.746) 3.678 5.858 ( -5.159 -1.060 0.285) 5.275 5.918 ( 1.979 2.812 -1.237) 3.654 5.970 ( -1.721 0.673 1.193) 2.199 5.978 ( -3.545 0.949 1.347) 3.909 6.022 ( -5.322 -0.497 -1.233) 5.486 6.041 ( -2.937 0.991 1.150) 3.306 6.061 ( -2.100 -1.086 -2.331) 3.320 6.107 ( -3.166 1.146 -0.452) 3.397 6.131 ( -5.707 1.912 -1.014) 6.103 6.201 ( 0.299 -4.933 -0.023) 4.943 6.258 ( -3.288 -6.954 -1.265) 7.796 6.324 ( -0.551 1.531 0.418) 1.680 6.350 ( -1.007 -0.385 -0.323) 1.125 6.412 ( -1.568 1.911 -0.485) 2.519 6.423 ( -0.484 0.336 -1.407) 1.525 6.486 ( -0.680 3.086 3.662) 4.837 6.546 ( -0.799 1.360 -1.450) 2.142 6.667 ( -3.333 -5.018 2.927) 6.698 6.682 ( 0.970 -4.062 -1.648) 4.490 6.964 ( -0.477 4.003 1.927) 4.468 6.977 ( 2.024 2.382 -2.154) 3.796 7.027 ( -3.576 0.955 4.563) 5.876 7.084 ( -1.322 -3.018 -4.110) 5.268 7.628 ( -0.095 0.291 1.328) 1.363 7.634 ( -0.111 -0.313 0.974) 1.029 7.669 ( -0.714 1.101 0.011) 1.313 7.687 ( -1.462 -0.492 -0.553) 1.639 ======================= Grid point 53 (34/36) ======================= q-point: (-0.43 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 5.658 2.346 -0.901) 6.191 0.609 ( 6.651 -3.440 0.364) 7.497 0.730 ( 5.238 0.871 -6.170) 8.141 0.782 ( 2.660 -2.671 -7.874) 8.730 1.150 ( -7.479 3.273 1.274) 8.263 1.215 ( -4.336 -2.084 3.465) 5.929 1.327 ( 1.739 1.855 -0.415) 2.576 1.368 ( -1.429 2.364 1.618) 3.201 1.383 ( 0.304 -2.057 -2.789) 3.479 1.433 ( 1.995 -3.612 -2.785) 4.978 1.495 ( -2.281 1.629 0.844) 2.927 1.527 ( -4.454 -0.671 0.842) 4.582 1.597 ( 0.141 2.747 -3.268) 4.272 1.627 ( -4.393 5.606 0.398) 7.133 1.721 ( 2.137 -0.666 -0.550) 2.304 1.738 ( 0.319 2.770 3.723) 4.652 1.757 ( 2.014 1.307 0.709) 2.503 1.797 ( 0.399 -2.157 -2.652) 3.442 1.821 ( -4.020 0.325 1.053) 4.168 1.910 ( 5.029 0.846 -0.340) 5.111 1.956 ( -5.662 -3.099 -0.466) 6.471 2.015 ( 1.959 1.536 1.726) 3.029 2.027 ( 3.163 2.898 2.909) 5.183 2.064 ( 4.929 -0.857 1.832) 5.328 2.111 ( 1.475 -2.387 0.504) 2.851 2.167 ( 1.840 -2.505 3.152) 4.427 2.225 ( 5.982 -3.551 -3.029) 7.587 2.266 ( -3.003 0.634 -3.575) 4.712 2.315 ( -2.259 -1.956 4.211) 5.164 2.379 ( -3.440 -4.710 1.596) 6.047 2.514 ( -2.586 -0.526 1.429) 3.001 2.528 ( -0.758 -1.148 1.094) 1.757 2.646 ( -1.154 3.681 1.624) 4.186 2.680 ( -1.726 1.177 1.995) 2.889 2.810 ( -1.752 1.220 -0.217) 2.145 2.838 ( -1.642 -0.029 0.368) 1.683 2.906 ( 1.068 1.749 -2.231) 3.030 2.920 ( -1.093 -0.393 0.306) 1.201 2.935 ( -0.012 3.235 -1.877) 3.740 2.960 ( 0.105 1.766 -0.033) 1.770 3.007 ( -3.173 -0.813 0.954) 3.412 3.021 ( 0.324 -1.481 -2.899) 3.272 3.059 ( 0.238 -2.409 -1.825) 3.032 3.061 ( 0.883 -1.832 -0.024) 2.033 3.120 ( 0.290 0.938 -0.891) 1.326 3.150 ( 0.740 -1.212 -0.906) 1.685 3.259 ( -1.090 0.631 -0.663) 1.423 3.274 ( -0.154 -0.524 0.295) 0.621 3.356 ( -2.176 4.247 2.752) 5.508 3.435 ( -1.132 -2.389 -2.257) 3.476 3.561 ( -1.876 0.469 4.257) 4.675 3.591 ( -2.262 -1.646 1.323) 3.095 3.648 ( -0.028 0.861 0.200) 0.884 3.669 ( 0.544 -0.466 -1.490) 1.653 3.681 ( -0.548 1.073 -0.825) 1.460 3.722 ( -0.880 -2.036 -5.301) 5.746 3.866 ( -1.312 2.646 4.309) 5.224 3.921 ( -1.091 -2.427 -0.463) 2.701 4.011 ( -3.597 0.550 -0.839) 3.734 4.014 ( -4.370 0.016 -2.931) 5.262 4.144 ( -1.543 1.172 0.828) 2.107 4.172 ( -1.773 -1.021 -2.052) 2.898 4.316 ( -3.008 0.141 3.889) 4.918 4.342 ( -2.502 -2.432 1.202) 3.690 4.422 ( -2.805 2.676 4.310) 5.798 4.473 ( -4.051 -1.393 3.953) 5.829 4.503 ( -4.233 0.673 -1.219) 4.457 4.521 ( -4.798 -1.720 -1.793) 5.403 4.590 ( 0.449 4.488 -2.546) 5.180 4.663 ( -1.395 -2.351 -2.895) 3.982 4.786 ( -4.597 2.869 3.224) 6.305 4.844 ( -4.487 -1.762 1.017) 4.927 4.933 ( -2.235 0.560 1.671) 2.846 4.944 ( -2.876 -0.763 2.809) 4.091 4.988 ( -6.658 0.625 1.552) 6.865 5.011 ( -5.967 -0.075 1.143) 6.076 5.045 ( -0.122 0.100 -4.162) 4.165 5.071 ( -0.086 -1.381 -1.252) 1.866 5.138 ( 1.253 1.596 -1.734) 2.669 5.175 ( -0.239 -1.748 -0.264) 1.783 5.240 ( -3.229 1.746 -0.511) 3.706 5.297 ( -4.098 -2.561 -0.513) 4.859 5.335 ( -4.721 2.038 -2.277) 5.623 5.384 ( -1.306 -2.036 -1.530) 2.862 5.404 ( 3.614 -0.404 2.684) 4.520 5.409 ( 4.180 -0.663 1.436) 4.470 5.532 ( 1.518 0.939 -1.294) 2.204 5.551 ( 1.385 -0.222 -0.995) 1.720 5.634 ( 1.395 1.934 2.301) 3.314 5.657 ( 0.412 2.201 0.080) 2.241 5.678 ( 1.043 0.963 1.204) 1.861 5.749 ( 0.903 -2.145 -3.648) 4.327 5.836 ( 2.337 0.715 0.558) 2.507 5.860 ( 2.669 -0.719 0.793) 2.875 5.915 ( 0.414 3.356 -1.598) 3.740 5.970 ( 0.319 -1.217 -0.781) 1.480 5.996 ( 2.420 0.786 1.119) 2.779 6.012 ( 4.651 -0.741 0.767) 4.772 6.033 ( 2.534 2.528 -0.920) 3.696 6.063 ( 4.214 0.641 1.936) 4.682 6.083 ( 1.000 -1.279 -3.281) 3.661 6.151 ( 6.988 0.158 0.294) 6.996 6.181 ( 0.530 -3.359 0.777) 3.488 6.264 ( 1.921 -2.452 -0.904) 3.243 6.340 ( 1.256 -0.041 -0.152) 1.265 6.357 ( 2.139 -1.990 -2.340) 3.743 6.408 ( 0.532 0.865 0.166) 1.029 6.419 ( 0.843 0.452 -0.978) 1.368 6.499 ( 1.463 3.529 2.985) 4.848 6.545 ( 0.928 1.547 -2.098) 2.767 6.624 ( -0.752 -1.882 3.768) 4.279 6.712 ( 1.668 -5.898 -1.450) 6.298 6.892 ( -3.404 4.067 3.882) 6.572 6.969 ( -1.257 -2.626 3.774) 4.766 7.079 ( 5.662 3.104 -4.071) 7.633 7.127 ( 3.988 -1.299 -4.554) 6.191 7.632 ( 0.569 0.634 0.996) 1.310 7.644 ( 0.422 -0.350 0.112) 0.559 7.668 ( 0.710 0.310 0.815) 1.125 7.671 ( 0.562 0.020 -0.079) 0.568 ======================= Grid point 54 (35/36) ======================= q-point: (-0.29 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 7.022 1.269 -0.880) 7.190 0.730 ( 3.735 -0.400 -0.727) 3.826 0.868 ( 3.816 3.683 1.750) 5.584 0.931 ( 10.429 -0.896 -3.155) 10.933 1.038 ( -1.925 0.506 2.361) 3.088 1.076 ( -4.731 -3.337 4.326) 7.227 1.241 ( -5.336 0.371 -2.011) 5.714 1.301 ( -4.951 -4.267 -3.876) 7.599 1.335 ( -6.229 5.755 -2.577) 8.863 1.434 ( -2.903 -0.116 -0.660) 2.979 1.505 ( 2.669 1.971 -2.612) 4.222 1.526 ( -2.980 1.573 -3.168) 4.625 1.558 ( 3.063 -0.209 -1.122) 3.269 1.568 ( -0.500 1.812 -1.748) 2.567 1.674 ( -3.554 -5.514 -5.908) 8.828 1.687 ( -3.019 -3.992 0.459) 5.026 1.761 ( -0.245 3.913 2.621) 4.717 1.813 ( 0.655 1.136 0.609) 1.446 1.857 ( 4.397 1.986 2.605) 5.483 1.936 ( 1.898 -3.290 1.717) 4.168 1.993 ( 2.169 2.912 2.227) 4.259 2.055 ( -2.182 1.280 2.859) 3.817 2.088 ( 1.378 2.734 3.675) 4.783 2.115 ( 0.372 -0.208 4.606) 4.626 2.157 ( 1.270 3.973 -2.711) 4.975 2.190 ( -0.069 -0.688 1.852) 1.977 2.231 ( -1.586 0.961 0.821) 2.028 2.308 ( -2.865 -3.019 -0.568) 4.201 2.328 ( 1.622 -3.203 1.085) 3.751 2.339 ( 5.488 -3.828 2.806) 7.256 2.426 ( 0.409 -2.700 4.625) 5.371 2.493 ( -1.073 -7.013 5.286) 8.848 2.615 ( -2.749 2.289 -2.801) 4.543 2.654 ( -1.285 -1.150 -4.742) 5.046 2.704 ( -6.433 2.600 -0.132) 6.939 2.775 ( -4.628 -2.490 -2.054) 5.643 2.858 ( -3.837 1.717 -1.693) 4.531 2.889 ( -1.408 2.160 -2.324) 3.471 2.900 ( -3.515 0.684 -2.790) 4.540 2.943 ( -1.641 1.795 -2.103) 3.216 2.968 ( -1.479 1.326 -1.531) 2.508 3.022 ( 0.201 -2.189 0.100) 2.201 3.042 ( -1.731 0.980 1.760) 2.656 3.080 ( -1.151 -2.025 -2.567) 3.467 3.111 ( -0.639 2.993 -1.431) 3.378 3.146 ( -0.366 0.647 0.040) 0.744 3.234 ( -3.171 1.382 2.298) 4.152 3.257 ( -0.194 -0.858 0.585) 1.056 3.322 ( -0.980 1.870 1.983) 2.896 3.385 ( -3.471 -3.132 0.892) 4.760 3.510 ( -2.848 0.205 2.917) 4.082 3.527 ( -3.098 -1.094 -2.173) 3.939 3.615 ( -2.888 1.171 1.231) 3.350 3.640 ( -2.126 -0.758 -0.072) 2.258 3.691 ( -0.449 0.045 -0.963) 1.063 3.703 ( -1.083 -0.943 -4.828) 5.037 3.765 ( -7.122 4.832 3.708) 9.372 3.821 ( -8.394 0.937 -4.704) 9.668 3.861 ( -9.356 -1.143 -4.617) 10.495 3.878 ( -8.346 -3.464 3.245) 9.601 4.103 ( -1.984 0.358 1.780) 2.689 4.117 ( -2.621 -0.571 -1.480) 3.064 4.209 ( -6.821 0.210 4.642) 8.254 4.236 ( -6.691 -2.639 2.237) 7.533 4.319 ( -6.618 0.650 -0.561) 6.673 4.345 ( -5.244 -1.620 0.987) 5.577 4.401 ( -4.983 0.459 -0.379) 5.019 4.436 ( -3.684 -1.030 2.270) 4.449 4.546 ( -4.951 1.877 -1.463) 5.493 4.572 ( -4.890 0.872 -0.999) 5.067 4.686 ( -6.793 2.893 3.657) 8.239 4.688 ( -5.842 1.890 -0.825) 6.196 4.766 ( -10.352 1.352 3.008) 10.864 4.849 ( -6.824 3.476 -1.936) 7.899 4.884 ( -2.386 -3.594 0.729) 4.375 4.932 ( -3.094 -1.437 0.132) 3.414 4.998 ( -1.437 0.178 -0.364) 1.493 5.048 ( -3.245 -2.726 -2.504) 4.923 5.090 ( -2.745 0.191 0.523) 2.801 5.135 ( -2.851 -3.068 -0.837) 4.271 5.185 ( -2.506 0.237 -1.914) 3.163 5.220 ( -2.922 -2.350 -1.463) 4.025 5.325 ( 2.322 1.222 -1.114) 2.850 5.337 ( -0.110 0.383 -1.273) 1.334 5.458 ( 0.097 1.299 0.557) 1.417 5.479 ( 0.424 -0.993 3.963) 4.108 5.549 ( 0.074 1.870 -2.100) 2.813 5.575 ( 2.289 0.154 -0.954) 2.484 5.671 ( 2.547 1.127 0.485) 2.827 5.686 ( 3.707 0.434 0.586) 3.778 5.735 ( 3.349 2.125 0.240) 3.974 5.772 ( 1.580 -0.213 1.188) 1.988 5.894 ( 2.644 0.230 0.211) 2.663 5.930 ( 3.139 -2.027 -1.122) 3.901 6.001 ( 5.193 -0.098 -0.022) 5.194 6.020 ( 2.766 -1.095 -0.849) 3.094 6.079 ( 4.857 1.089 1.637) 5.240 6.121 ( 3.454 -1.634 0.850) 3.914 6.125 ( 5.165 -0.546 1.645) 5.448 6.147 ( 6.031 0.216 0.076) 6.035 6.172 ( 4.489 -0.193 0.670) 4.542 6.219 ( 3.240 -3.611 -0.990) 4.951 6.276 ( 3.029 2.503 -1.724) 4.291 6.323 ( 2.475 -1.617 -0.306) 2.972 6.380 ( 2.892 1.508 -1.436) 3.564 6.396 ( 1.089 -0.073 -1.321) 1.714 6.439 ( 3.457 1.782 -0.415) 3.911 6.467 ( 2.373 0.103 -0.289) 2.393 6.549 ( 3.341 2.978 0.734) 4.536 6.592 ( 2.925 -1.206 -0.795) 3.263 6.632 ( 1.070 1.836 3.446) 4.049 6.747 ( 1.645 -5.135 1.352) 5.559 6.838 ( -1.120 6.337 2.688) 6.974 6.987 ( 2.941 -6.693 0.495) 7.328 7.211 ( 6.758 2.583 -2.451) 7.639 7.245 ( 7.282 -0.744 -4.017) 8.350 7.650 ( 0.733 0.738 0.026) 1.041 7.653 ( 1.126 0.555 0.781) 1.479 7.699 ( 1.806 -0.251 -0.048) 1.824 7.701 ( 1.898 -0.316 1.432) 2.398 ======================= Grid point 55 (36/36) ======================= q-point: (-0.14 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -3.278 4.847 9.751) 11.371 0.824 ( 2.105 -3.088 -2.775) 4.655 0.879 ( -3.884 5.301 11.997) 13.679 0.977 ( 4.611 -1.118 -2.597) 5.409 1.025 ( -2.103 -1.721 3.898) 4.752 1.143 ( -2.647 0.347 -4.739) 5.439 1.177 ( -0.939 -3.511 1.502) 3.932 1.225 ( -1.320 0.744 -7.585) 7.734 1.272 ( 4.233 -3.694 -8.112) 9.868 1.322 ( -7.843 -7.503 -5.532) 12.183 1.435 ( 0.586 5.083 -4.775) 6.998 1.529 ( -2.206 4.471 -0.011) 4.986 1.580 ( 0.860 2.811 -0.235) 2.949 1.596 ( -0.036 4.499 -1.670) 4.799 1.655 ( 1.460 4.853 0.976) 5.161 1.731 ( -0.794 1.406 0.926) 1.861 1.754 ( 5.168 -2.795 2.120) 6.246 1.815 ( 0.962 7.419 4.064) 8.513 1.865 ( -4.038 -4.525 2.177) 6.443 1.978 ( 1.767 1.157 0.764) 2.246 2.002 ( -2.416 -2.909 5.384) 6.580 2.024 ( -0.821 -1.308 2.092) 2.600 2.049 ( -0.837 -3.228 -1.278) 3.571 2.069 ( -1.057 -5.863 0.542) 5.983 2.180 ( 0.058 0.890 0.340) 0.955 2.215 ( 1.427 -1.703 4.195) 4.747 2.221 ( 1.985 5.052 -2.659) 6.044 2.284 ( 0.063 -0.466 -0.335) 0.577 2.345 ( 0.858 -2.285 0.054) 2.442 2.406 ( -4.879 -1.678 0.681) 5.205 2.432 ( -0.673 -1.442 3.093) 3.478 2.492 ( 2.225 -4.244 -0.428) 4.811 2.556 ( -4.205 2.041 -4.665) 6.604 2.604 ( -3.310 -1.052 0.403) 3.497 2.662 ( -1.238 -1.374 -0.770) 2.003 2.674 ( 1.221 -1.801 1.385) 2.579 2.768 ( -3.889 2.185 0.344) 4.474 2.806 ( -4.091 -0.784 -1.897) 4.577 2.872 ( -3.915 2.260 -2.475) 5.154 2.877 ( -1.089 1.081 -0.907) 1.782 2.925 ( -2.370 0.820 0.707) 2.606 2.987 ( -3.663 -2.785 -0.863) 4.681 3.004 ( -1.860 2.296 0.696) 3.036 3.036 ( -1.502 -0.066 0.236) 1.522 3.098 ( -1.405 3.685 -0.748) 4.014 3.143 ( 1.774 0.823 -2.583) 3.239 3.202 ( -0.345 0.740 -0.589) 1.007 3.225 ( -3.444 -1.378 0.265) 3.719 3.291 ( -1.561 0.760 1.402) 2.232 3.313 ( -1.810 -0.278 1.630) 2.452 3.438 ( -3.939 0.478 2.065) 4.473 3.464 ( -3.421 -2.042 -2.112) 4.509 3.524 ( -5.273 2.985 2.344) 6.497 3.564 ( -3.517 0.157 -1.641) 3.885 3.616 ( -3.687 0.210 1.946) 4.175 3.627 ( -8.422 1.378 -3.297) 9.149 3.649 ( -2.651 -0.558 -0.125) 2.712 3.672 ( -7.988 -1.027 -1.959) 8.289 3.716 ( -0.025 0.368 -2.177) 2.208 3.739 ( -1.704 -0.853 -1.191) 2.247 4.068 ( -1.234 0.107 0.203) 1.256 4.079 ( -1.359 0.192 0.598) 1.497 4.099 ( -2.425 -1.861 2.057) 3.684 4.124 ( -3.224 -3.472 2.886) 5.548 4.203 ( -5.190 0.022 -1.831) 5.504 4.230 ( -5.208 -0.976 -0.771) 5.354 4.293 ( -4.856 -0.079 -0.192) 4.860 4.339 ( -4.673 -2.341 0.797) 5.287 4.463 ( -2.365 1.946 0.935) 3.202 4.471 ( -3.370 1.503 -0.852) 3.787 4.538 ( -5.908 0.230 0.798) 5.966 4.552 ( -6.563 -0.784 1.433) 6.763 4.659 ( -1.977 7.437 0.942) 7.753 4.709 ( -4.652 6.045 -3.132) 8.245 4.815 ( -3.608 -3.502 -0.694) 5.076 4.881 ( -0.599 -6.341 -0.635) 6.401 4.965 ( -2.278 0.480 -0.373) 2.357 4.999 ( -1.145 -2.418 -0.334) 2.696 5.054 ( -0.711 1.302 2.544) 2.945 5.090 ( -0.720 -1.373 0.478) 1.622 5.168 ( 0.046 -0.225 2.496) 2.507 5.195 ( -0.146 -2.333 1.501) 2.778 5.328 ( -0.758 1.753 -4.091) 4.515 5.352 ( 0.416 -0.529 -3.853) 3.911 5.429 ( -1.835 1.755 -0.928) 2.704 5.454 ( -1.444 0.257 -1.241) 1.922 5.581 ( 1.775 0.789 0.766) 2.088 5.617 ( 1.479 -1.522 -1.055) 2.370 5.756 ( 3.508 0.431 3.517) 4.986 5.764 ( 3.560 -0.047 3.140) 4.748 5.812 ( 3.813 0.969 -0.380) 3.952 5.832 ( 3.228 -0.564 2.305) 4.007 5.941 ( 1.841 -0.033 -0.613) 1.941 5.976 ( 1.218 -2.218 -2.099) 3.288 6.062 ( 1.595 0.500 1.175) 2.043 6.073 ( 1.725 -0.558 -0.566) 1.899 6.148 ( 0.674 -0.090 0.369) 0.773 6.154 ( 1.109 -0.922 0.807) 1.653 6.223 ( 2.035 0.770 0.706) 2.288 6.237 ( 2.097 -0.905 0.351) 2.310 6.264 ( 3.464 0.982 0.664) 3.661 6.297 ( 3.710 -1.414 0.391) 3.989 6.322 ( 2.066 1.214 -1.950) 3.090 6.371 ( 2.690 -1.391 -2.035) 3.649 6.412 ( 0.972 1.426 0.184) 1.736 6.428 ( 1.324 -0.251 -0.800) 1.567 6.494 ( 0.995 1.949 -0.243) 2.202 6.517 ( 2.004 0.142 -1.160) 2.320 6.625 ( 2.552 0.036 0.232) 2.563 6.640 ( 2.046 1.177 -0.235) 2.372 6.657 ( 1.564 1.550 1.168) 2.492 6.726 ( -2.807 -1.607 2.635) 4.172 6.918 ( 6.451 5.225 3.683) 9.082 7.065 ( 3.506 -6.595 -1.207) 7.566 7.353 ( 5.800 2.732 -1.006) 6.490 7.399 ( 6.279 -1.536 -4.420) 7.831 7.673 ( 1.437 1.240 0.679) 2.016 7.681 ( 1.243 0.720 0.706) 1.601 7.737 ( 1.305 -0.557 1.265) 1.901 7.738 ( 1.618 -0.731 -0.014) 1.776 =================== 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 3/12600 10.0 35.488 28.187 26.482 0.000 0.722 0.000 3/12600 20.0 9.091 7.141 6.612 0.000 -0.054 0.000 3/12600 30.0 4.431 3.507 3.339 0.000 -0.031 0.000 3/12600 40.0 2.812 2.223 2.159 0.000 -0.015 0.000 3/12600 50.0 2.047 1.605 1.580 0.000 -0.008 0.000 3/12600 60.0 1.613 1.251 1.244 0.000 -0.005 0.000 3/12600 70.0 1.337 1.025 1.027 0.000 -0.003 0.000 3/12600 80.0 1.145 0.870 0.876 0.000 -0.002 0.000 3/12600 90.0 1.004 0.756 0.765 0.000 -0.001 0.000 3/12600 100.0 0.896 0.670 0.680 0.000 -0.001 0.000 3/12600 110.0 0.810 0.601 0.612 0.000 -0.001 0.000 3/12600 120.0 0.740 0.546 0.557 0.000 -0.000 0.000 3/12600 130.0 0.681 0.501 0.511 0.000 -0.000 0.000 3/12600 140.0 0.631 0.462 0.473 0.000 -0.000 0.000 3/12600 150.0 0.588 0.430 0.440 0.000 -0.000 0.000 3/12600 160.0 0.551 0.401 0.411 0.000 -0.000 0.000 3/12600 170.0 0.518 0.377 0.386 0.000 -0.000 0.000 3/12600 180.0 0.489 0.355 0.364 0.000 -0.000 0.000 3/12600 190.0 0.464 0.335 0.345 0.000 -0.000 0.000 3/12600 200.0 0.440 0.318 0.327 0.000 0.000 0.000 3/12600 210.0 0.419 0.303 0.311 0.000 0.000 0.000 3/12600 220.0 0.400 0.288 0.297 0.000 0.000 0.000 3/12600 230.0 0.383 0.276 0.284 0.000 0.000 0.000 3/12600 240.0 0.367 0.264 0.272 0.000 0.000 0.000 3/12600 250.0 0.352 0.253 0.261 0.000 0.000 0.000 3/12600 260.0 0.339 0.243 0.250 0.000 0.000 0.000 3/12600 270.0 0.326 0.234 0.241 0.000 0.000 0.000 3/12600 280.0 0.315 0.226 0.232 0.000 0.000 0.000 3/12600 290.0 0.304 0.218 0.224 0.000 0.000 0.000 3/12600 300.0 0.294 0.210 0.217 0.000 0.000 0.000 3/12600 310.0 0.284 0.203 0.210 0.000 0.000 0.000 3/12600 320.0 0.275 0.197 0.203 0.000 0.000 0.000 3/12600 330.0 0.267 0.191 0.197 0.000 0.000 0.000 3/12600 340.0 0.259 0.185 0.191 0.000 0.000 0.000 3/12600 350.0 0.252 0.180 0.186 0.000 0.000 0.000 3/12600 360.0 0.245 0.175 0.180 0.000 0.000 0.000 3/12600 370.0 0.238 0.170 0.176 0.000 0.000 0.000 3/12600 380.0 0.232 0.166 0.171 0.000 0.000 0.000 3/12600 390.0 0.226 0.161 0.167 0.000 0.000 0.000 3/12600 400.0 0.221 0.157 0.162 0.000 0.000 0.000 3/12600 410.0 0.215 0.154 0.158 0.000 0.000 0.000 3/12600 420.0 0.210 0.150 0.155 0.000 0.000 0.000 3/12600 430.0 0.205 0.146 0.151 0.000 0.000 0.000 3/12600 440.0 0.201 0.143 0.148 0.000 0.000 0.000 3/12600 450.0 0.196 0.140 0.144 0.000 0.000 0.000 3/12600 460.0 0.192 0.137 0.141 0.000 0.000 0.000 3/12600 470.0 0.188 0.134 0.138 0.000 0.000 0.000 3/12600 480.0 0.184 0.131 0.135 0.000 0.000 0.000 3/12600 490.0 0.180 0.128 0.132 0.000 0.000 0.000 3/12600 500.0 0.177 0.126 0.130 0.000 0.000 0.000 3/12600 510.0 0.173 0.123 0.127 0.000 0.000 0.000 3/12600 520.0 0.170 0.121 0.125 0.000 0.000 0.000 3/12600 530.0 0.167 0.119 0.122 0.000 0.000 0.000 3/12600 540.0 0.164 0.116 0.120 0.000 0.000 0.000 3/12600 550.0 0.161 0.114 0.118 0.000 0.000 0.000 3/12600 560.0 0.158 0.112 0.116 0.000 0.000 0.000 3/12600 570.0 0.155 0.110 0.114 0.000 0.000 0.000 3/12600 580.0 0.152 0.108 0.112 0.000 0.000 0.000 3/12600 590.0 0.150 0.107 0.110 0.000 0.000 0.000 3/12600 600.0 0.147 0.105 0.108 0.000 0.000 0.000 3/12600 610.0 0.145 0.103 0.106 0.000 0.000 0.000 3/12600 620.0 0.142 0.101 0.105 0.000 0.000 0.000 3/12600 630.0 0.140 0.100 0.103 0.000 0.000 0.000 3/12600 640.0 0.138 0.098 0.101 0.000 0.000 0.000 3/12600 650.0 0.136 0.097 0.100 0.000 0.000 0.000 3/12600 660.0 0.134 0.095 0.098 0.000 0.000 0.000 3/12600 670.0 0.132 0.094 0.097 0.000 0.000 0.000 3/12600 680.0 0.130 0.092 0.095 0.000 0.000 0.000 3/12600 690.0 0.128 0.091 0.094 0.000 0.000 0.000 3/12600 700.0 0.126 0.090 0.093 0.000 0.000 0.000 3/12600 710.0 0.124 0.089 0.091 0.000 0.000 0.000 3/12600 720.0 0.123 0.087 0.090 0.000 0.000 0.000 3/12600 730.0 0.121 0.086 0.089 0.000 0.000 0.000 3/12600 740.0 0.119 0.085 0.088 0.000 0.000 0.000 3/12600 750.0 0.118 0.084 0.087 0.000 0.000 0.000 3/12600 760.0 0.116 0.083 0.085 0.000 0.000 0.000 3/12600 770.0 0.115 0.082 0.084 0.000 0.000 0.000 3/12600 780.0 0.113 0.081 0.083 0.000 0.000 0.000 3/12600 790.0 0.112 0.080 0.082 0.000 0.000 0.000 3/12600 800.0 0.111 0.079 0.081 0.000 0.000 0.000 3/12600 810.0 0.109 0.078 0.080 0.000 0.000 0.000 3/12600 820.0 0.108 0.077 0.079 0.000 0.000 0.000 3/12600 830.0 0.107 0.076 0.078 0.000 0.000 0.000 3/12600 840.0 0.105 0.075 0.077 0.000 0.000 0.000 3/12600 850.0 0.104 0.074 0.076 0.000 0.000 0.000 3/12600 860.0 0.103 0.073 0.075 0.000 0.000 0.000 3/12600 870.0 0.102 0.072 0.075 0.000 0.000 0.000 3/12600 880.0 0.100 0.071 0.074 0.000 0.000 0.000 3/12600 890.0 0.099 0.071 0.073 0.000 0.000 0.000 3/12600 900.0 0.098 0.070 0.072 0.000 0.000 0.000 3/12600 910.0 0.097 0.069 0.071 0.000 0.000 0.000 3/12600 920.0 0.096 0.068 0.071 0.000 0.000 0.000 3/12600 930.0 0.095 0.068 0.070 0.000 0.000 0.000 3/12600 940.0 0.094 0.067 0.069 0.000 0.000 0.000 3/12600 950.0 0.093 0.066 0.068 0.000 0.000 0.000 3/12600 960.0 0.092 0.065 0.068 0.000 0.000 0.000 3/12600 970.0 0.091 0.065 0.067 0.000 0.000 0.000 3/12600 980.0 0.090 0.064 0.066 0.000 0.000 0.000 3/12600 990.0 0.089 0.063 0.066 0.000 0.000 0.000 3/12600 1000.0 0.088 0.063 0.065 0.000 0.000 0.000 3/12600 Thermal conductivity related properties were written into "kappa-m735.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:29:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|