----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:38:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 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 12.993882490728778 0.000000000000000 0.000000000000000 b 0.000000000000000 7.722222580000002 0.000000000000000 c -4.266247835707373 0.000000000000000 11.718715615075968 Atomic positions (fractional): *1 Cl 0.65296104401685 0.83206637492402 0.15049379483934 35.453 2 Cl 0.34703895598315 0.33206637492402 0.34950620516066 35.453 3 Cl 0.34703895598315 0.16793362507598 0.84950620516066 35.453 4 Cl 0.65296104401685 0.66793362507598 0.65049379483934 35.453 *5 Cl 0.60528573726726 0.29094246873689 0.07404430375213 35.453 6 Cl 0.39471426273274 0.79094246873689 0.42595569624787 35.453 7 Cl 0.39471426273274 0.70905753126311 0.92595569624787 35.453 8 Cl 0.60528573726726 0.20905753126311 0.57404430375213 35.453 *9 Cl 0.60179309038705 0.96760805672428 0.85638885840622 35.453 10 Cl 0.39820690961295 0.46760805672428 0.64361114159378 35.453 11 Cl 0.39820690961295 0.03239194327572 0.14361114159378 35.453 12 Cl 0.60179309038705 0.53239194327572 0.35638885840622 35.453 *13 Cl 0.83691693233555 0.29867642674185 0.89206631519346 35.453 14 Cl 0.16308306766445 0.79867642674185 0.60793368480654 35.453 15 Cl 0.16308306766445 0.70132357325815 0.10793368480654 35.453 16 Cl 0.83691693233555 0.20132357325815 0.39206631519346 35.453 *17 Cl 0.99863599037399 0.12970791214126 0.69303169210746 35.453 18 Cl 0.00136400962601 0.62970791214126 0.80696830789254 35.453 19 Cl 0.00136400962601 0.87029208785874 0.30696830789254 35.453 20 Cl 0.99863599037399 0.37029208785874 0.19303169210746 35.453 *21 Cl 0.14501234057262 0.22861436565307 0.49911492558300 35.453 22 Cl 0.85498765942738 0.72861436565307 0.00088507441700 35.453 23 Cl 0.85498765942738 0.77138563434693 0.50088507441700 35.453 24 Cl 0.14501234057262 0.27138563434693 0.99911492558300 35.453 *25 K 0.82214478145835 0.42059605985302 0.60876605596632 39.098 26 K 0.17785521854165 0.92059605985302 0.89123394403368 39.098 27 K 0.17785521854165 0.57940394014698 0.39123394403368 39.098 28 K 0.82214478145835 0.07940394014698 0.10876605596632 39.098 *29 K 0.81417452325026 0.94388680534368 0.76855615802690 39.098 30 K 0.18582547674974 0.44388680534368 0.73144384197310 39.098 31 K 0.18582547674974 0.05611319465632 0.23144384197310 39.098 32 K 0.81417452325026 0.55611319465632 0.26855615802690 39.098 *33 K 0.60845182212412 0.54394563456159 0.87259642724979 39.098 34 K 0.39154817787588 0.04394563456159 0.62740357275021 39.098 35 K 0.39154817787588 0.45605436543841 0.12740357275021 39.098 36 K 0.60845182212412 0.95605436543841 0.37259642724979 39.098 *37 Er 0.50000000000000 0.00000000000000 0.00000000000000 167.259 38 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 *39 Er 0.00000000000000 0.50000000000000 0.00000000000000 167.259 40 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.993882490728778 0.000000000000000 0.000000000000000 b 0.000000000000000 7.722222580000002 0.000000000000000 c -4.266247835707373 0.000000000000000 11.718715615075968 Atomic positions (fractional): *1 Cl 0.65296104401685 0.83206637492402 0.15049379483934 35.453 > 1 2 Cl 0.34703895598315 0.33206637492402 0.34950620516066 35.453 > 2 3 Cl 0.34703895598315 0.16793362507598 0.84950620516066 35.453 > 3 4 Cl 0.65296104401685 0.66793362507598 0.65049379483934 35.453 > 4 *5 Cl 0.60528573726726 0.29094246873689 0.07404430375213 35.453 > 5 6 Cl 0.39471426273274 0.79094246873689 0.42595569624787 35.453 > 6 7 Cl 0.39471426273274 0.70905753126311 0.92595569624787 35.453 > 7 8 Cl 0.60528573726726 0.20905753126311 0.57404430375213 35.453 > 8 *9 Cl 0.60179309038705 0.96760805672428 0.85638885840622 35.453 > 9 10 Cl 0.39820690961295 0.46760805672428 0.64361114159378 35.453 > 10 11 Cl 0.39820690961295 0.03239194327572 0.14361114159378 35.453 > 11 12 Cl 0.60179309038705 0.53239194327572 0.35638885840622 35.453 > 12 *13 Cl 0.83691693233555 0.29867642674185 0.89206631519346 35.453 > 13 14 Cl 0.16308306766445 0.79867642674185 0.60793368480654 35.453 > 14 15 Cl 0.16308306766445 0.70132357325815 0.10793368480654 35.453 > 15 16 Cl 0.83691693233555 0.20132357325815 0.39206631519346 35.453 > 16 *17 Cl 0.99863599037399 0.12970791214126 0.69303169210746 35.453 > 17 18 Cl 0.00136400962601 0.62970791214126 0.80696830789254 35.453 > 18 19 Cl 0.00136400962601 0.87029208785874 0.30696830789254 35.453 > 19 20 Cl 0.99863599037399 0.37029208785874 0.19303169210746 35.453 > 20 *21 Cl 0.14501234057262 0.22861436565307 0.49911492558300 35.453 > 21 22 Cl 0.85498765942738 0.72861436565307 0.00088507441700 35.453 > 22 23 Cl 0.85498765942738 0.77138563434693 0.50088507441700 35.453 > 23 24 Cl 0.14501234057262 0.27138563434693 0.99911492558300 35.453 > 24 *25 K 0.82214478145835 0.42059605985302 0.60876605596632 39.098 > 25 26 K 0.17785521854165 0.92059605985302 0.89123394403368 39.098 > 26 27 K 0.17785521854165 0.57940394014698 0.39123394403368 39.098 > 27 28 K 0.82214478145835 0.07940394014698 0.10876605596632 39.098 > 28 *29 K 0.81417452325026 0.94388680534368 0.76855615802690 39.098 > 29 30 K 0.18582547674974 0.44388680534368 0.73144384197310 39.098 > 30 31 K 0.18582547674974 0.05611319465632 0.23144384197310 39.098 > 31 32 K 0.81417452325026 0.55611319465632 0.26855615802690 39.098 > 32 *33 K 0.60845182212412 0.54394563456159 0.87259642724979 39.098 > 33 34 K 0.39154817787588 0.04394563456159 0.62740357275021 39.098 > 34 35 K 0.39154817787588 0.45605436543841 0.12740357275021 39.098 > 35 36 K 0.60845182212412 0.95605436543841 0.37259642724979 39.098 > 36 *37 Er 0.50000000000000 0.00000000000000 0.00000000000000 167.259 > 37 38 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 38 *39 Er 0.00000000000000 0.50000000000000 0.00000000000000 167.259 > 39 40 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.993882490728778 0.000000000000000 0.000000000000000 b 0.000000000000000 15.444445160000004 0.000000000000000 c -4.266247835707373 0.000000000000000 11.718715615075968 Atomic positions (fractional): *1 Cl 0.65296104401685 0.41603318746201 0.15049379483934 35.453 > 1 2 Cl 0.65296104401685 0.91603318746201 0.15049379483934 35.453 > 1 3 Cl 0.34703895598315 0.16603318746201 0.34950620516066 35.453 > 2 4 Cl 0.34703895598315 0.66603318746201 0.34950620516066 35.453 > 2 5 Cl 0.34703895598315 0.08396681253799 0.84950620516066 35.453 > 3 6 Cl 0.34703895598315 0.58396681253799 0.84950620516066 35.453 > 3 7 Cl 0.65296104401685 0.33396681253799 0.65049379483934 35.453 > 4 8 Cl 0.65296104401685 0.83396681253799 0.65049379483934 35.453 > 4 *9 Cl 0.60528573726726 0.14547123436845 0.07404430375213 35.453 > 5 10 Cl 0.60528573726726 0.64547123436845 0.07404430375213 35.453 > 5 11 Cl 0.39471426273274 0.39547123436845 0.42595569624787 35.453 > 6 12 Cl 0.39471426273274 0.89547123436845 0.42595569624787 35.453 > 6 13 Cl 0.39471426273274 0.35452876563155 0.92595569624787 35.453 > 7 14 Cl 0.39471426273274 0.85452876563155 0.92595569624787 35.453 > 7 15 Cl 0.60528573726726 0.10452876563155 0.57404430375213 35.453 > 8 16 Cl 0.60528573726726 0.60452876563155 0.57404430375213 35.453 > 8 *17 Cl 0.60179309038705 0.48380402836214 0.85638885840622 35.453 > 9 18 Cl 0.60179309038705 0.98380402836214 0.85638885840622 35.453 > 9 19 Cl 0.39820690961295 0.23380402836214 0.64361114159378 35.453 > 10 20 Cl 0.39820690961295 0.73380402836214 0.64361114159378 35.453 > 10 21 Cl 0.39820690961295 0.01619597163786 0.14361114159378 35.453 > 11 22 Cl 0.39820690961295 0.51619597163786 0.14361114159378 35.453 > 11 23 Cl 0.60179309038705 0.26619597163786 0.35638885840622 35.453 > 12 24 Cl 0.60179309038705 0.76619597163786 0.35638885840622 35.453 > 12 *25 Cl 0.83691693233555 0.14933821337092 0.89206631519346 35.453 > 13 26 Cl 0.83691693233555 0.64933821337092 0.89206631519346 35.453 > 13 27 Cl 0.16308306766445 0.39933821337092 0.60793368480654 35.453 > 14 28 Cl 0.16308306766445 0.89933821337092 0.60793368480654 35.453 > 14 29 Cl 0.16308306766445 0.35066178662908 0.10793368480654 35.453 > 15 30 Cl 0.16308306766445 0.85066178662908 0.10793368480654 35.453 > 15 31 Cl 0.83691693233555 0.10066178662908 0.39206631519346 35.453 > 16 32 Cl 0.83691693233555 0.60066178662908 0.39206631519346 35.453 > 16 *33 Cl 0.99863599037399 0.06485395607063 0.69303169210746 35.453 > 17 34 Cl 0.99863599037399 0.56485395607063 0.69303169210746 35.453 > 17 35 Cl 0.00136400962601 0.31485395607063 0.80696830789254 35.453 > 18 36 Cl 0.00136400962601 0.81485395607063 0.80696830789254 35.453 > 18 37 Cl 0.00136400962601 0.43514604392937 0.30696830789254 35.453 > 19 38 Cl 0.00136400962601 0.93514604392937 0.30696830789254 35.453 > 19 39 Cl 0.99863599037399 0.18514604392937 0.19303169210746 35.453 > 20 40 Cl 0.99863599037399 0.68514604392937 0.19303169210746 35.453 > 20 *41 Cl 0.14501234057262 0.11430718282653 0.49911492558300 35.453 > 21 42 Cl 0.14501234057262 0.61430718282653 0.49911492558300 35.453 > 21 43 Cl 0.85498765942738 0.36430718282653 0.00088507441700 35.453 > 22 44 Cl 0.85498765942738 0.86430718282653 0.00088507441700 35.453 > 22 45 Cl 0.85498765942738 0.38569281717347 0.50088507441700 35.453 > 23 46 Cl 0.85498765942738 0.88569281717347 0.50088507441700 35.453 > 23 47 Cl 0.14501234057262 0.13569281717347 0.99911492558300 35.453 > 24 48 Cl 0.14501234057262 0.63569281717347 0.99911492558300 35.453 > 24 *49 K 0.82214478145835 0.21029802992651 0.60876605596632 39.098 > 25 50 K 0.82214478145835 0.71029802992651 0.60876605596632 39.098 > 25 51 K 0.17785521854165 0.46029802992651 0.89123394403368 39.098 > 26 52 K 0.17785521854165 0.96029802992651 0.89123394403368 39.098 > 26 53 K 0.17785521854165 0.28970197007349 0.39123394403368 39.098 > 27 54 K 0.17785521854165 0.78970197007349 0.39123394403368 39.098 > 27 55 K 0.82214478145835 0.03970197007349 0.10876605596632 39.098 > 28 56 K 0.82214478145835 0.53970197007349 0.10876605596632 39.098 > 28 *57 K 0.81417452325026 0.47194340267184 0.76855615802690 39.098 > 29 58 K 0.81417452325026 0.97194340267184 0.76855615802690 39.098 > 29 59 K 0.18582547674974 0.22194340267184 0.73144384197310 39.098 > 30 60 K 0.18582547674974 0.72194340267184 0.73144384197310 39.098 > 30 61 K 0.18582547674974 0.02805659732816 0.23144384197310 39.098 > 31 62 K 0.18582547674974 0.52805659732816 0.23144384197310 39.098 > 31 63 K 0.81417452325026 0.27805659732816 0.26855615802690 39.098 > 32 64 K 0.81417452325026 0.77805659732816 0.26855615802690 39.098 > 32 *65 K 0.60845182212412 0.27197281728080 0.87259642724979 39.098 > 33 66 K 0.60845182212412 0.77197281728080 0.87259642724979 39.098 > 33 67 K 0.39154817787588 0.02197281728080 0.62740357275021 39.098 > 34 68 K 0.39154817787588 0.52197281728080 0.62740357275021 39.098 > 34 69 K 0.39154817787588 0.22802718271920 0.12740357275021 39.098 > 35 70 K 0.39154817787588 0.72802718271920 0.12740357275021 39.098 > 35 71 K 0.60845182212412 0.47802718271920 0.37259642724979 39.098 > 36 72 K 0.60845182212412 0.97802718271920 0.37259642724979 39.098 > 36 *73 Er 0.50000000000000 0.00000000000000 0.00000000000000 167.259 > 37 74 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 37 75 Er 0.50000000000000 0.25000000000000 0.50000000000000 167.259 > 38 76 Er 0.50000000000000 0.75000000000000 0.50000000000000 167.259 > 38 *77 Er 0.00000000000000 0.25000000000000 0.00000000000000 167.259 > 39 78 Er 0.00000000000000 0.75000000000000 0.00000000000000 167.259 > 39 79 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 40 80 Er 0.00000000000000 0.50000000000000 0.50000000000000 167.259 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6880296 0.0000000 0.0022020 0.0000000 2.6515418 0.0000000 0.0022018 0.0000000 2.6526591 -------------------------- Born effective charges -------------------------- 1 Cl -1.1243910 0.2744934 -0.3537327 0.3138000 -1.0615678 0.3799884 -0.3720442 0.3857520 -1.3231329 2 Cl -1.1243910 -0.2744934 -0.3537327 -0.3138000 -1.0615678 -0.3799884 -0.3720442 -0.3857520 -1.3231329 3 Cl -1.1243910 0.2744934 -0.3537327 0.3138000 -1.0615678 0.3799884 -0.3720442 0.3857520 -1.3231329 4 Cl -1.1243910 -0.2744934 -0.3537327 -0.3138000 -1.0615678 -0.3799884 -0.3720442 -0.3857520 -1.3231329 5 Cl -1.0885442 -0.3016462 -0.1236632 -0.3046645 -1.5399393 -0.2200342 -0.1449920 -0.2477491 -0.8644963 6 Cl -1.0885442 0.3016462 -0.1236632 0.3046645 -1.5399393 0.2200342 -0.1449920 0.2477491 -0.8644963 7 Cl -1.0885442 -0.3016462 -0.1236632 -0.3046645 -1.5399393 -0.2200342 -0.1449920 -0.2477491 -0.8644963 8 Cl -1.0885442 0.3016462 -0.1236632 0.3046645 -1.5399393 0.2200342 -0.1449920 0.2477491 -0.8644963 9 Cl -1.4473772 0.1010782 0.4556668 0.1223529 -0.8136223 -0.0687481 0.4462873 -0.0854157 -1.2682467 10 Cl -1.4473772 -0.1010782 0.4556668 -0.1223529 -0.8136223 0.0687481 0.4462873 0.0854157 -1.2682467 11 Cl -1.4473772 0.1010782 0.4556668 0.1223529 -0.8136223 -0.0687481 0.4462873 -0.0854157 -1.2682467 12 Cl -1.4473772 -0.1010782 0.4556668 -0.1223529 -0.8136223 0.0687481 0.4462873 0.0854157 -1.2682467 13 Cl -1.1842691 -0.3822039 -0.2545006 -0.3738668 -1.2326744 -0.2733635 -0.2395838 -0.2853925 -1.1085252 14 Cl -1.1842691 0.3822039 -0.2545006 0.3738668 -1.2326744 0.2733635 -0.2395838 0.2853925 -1.1085252 15 Cl -1.1842691 -0.3822039 -0.2545006 -0.3738668 -1.2326744 -0.2733635 -0.2395838 -0.2853925 -1.1085252 16 Cl -1.1842691 0.3822039 -0.2545006 0.3738668 -1.2326744 0.2733635 -0.2395838 0.2853925 -1.1085252 17 Cl -0.9862612 0.1083119 0.2271946 0.1256709 -0.9873112 -0.2475168 0.2328905 -0.2466435 -1.4818563 18 Cl -0.9862612 -0.1083119 0.2271946 -0.1256709 -0.9873112 0.2475168 0.2328905 0.2466435 -1.4818563 19 Cl -0.9862612 0.1083119 0.2271946 0.1256709 -0.9873112 -0.2475168 0.2328905 -0.2466435 -1.4818563 20 Cl -0.9862612 -0.1083119 0.2271946 -0.1256709 -0.9873112 0.2475168 0.2328905 0.2466435 -1.4818563 21 Cl -1.3577190 -0.5535052 0.0084972 -0.5238247 -1.3446918 -0.0018108 0.0175254 0.0113289 -0.8544581 22 Cl -1.3577190 0.5535052 0.0084972 0.5238247 -1.3446918 0.0018108 0.0175254 -0.0113289 -0.8544581 23 Cl -1.3577190 -0.5535052 0.0084972 -0.5238247 -1.3446918 -0.0018108 0.0175254 0.0113289 -0.8544581 24 Cl -1.3577190 0.5535052 0.0084972 0.5238247 -1.3446918 0.0018108 0.0175254 -0.0113289 -0.8544581 25 K 1.2160681 -0.0729532 0.0418940 -0.0968145 1.1815222 0.0019424 0.0739264 0.0363967 1.1576983 26 K 1.2160681 0.0729532 0.0418940 0.0968145 1.1815222 -0.0019424 0.0739264 -0.0363967 1.1576983 27 K 1.2160681 -0.0729532 0.0418940 -0.0968145 1.1815222 0.0019424 0.0739264 0.0363967 1.1576983 28 K 1.2160681 0.0729532 0.0418940 0.0968145 1.1815222 -0.0019424 0.0739264 -0.0363967 1.1576983 29 K 1.2903777 0.0535996 -0.0150376 -0.0117971 1.3302589 -0.0220208 -0.0777868 0.0229641 1.1857475 30 K 1.2903777 -0.0535996 -0.0150376 0.0117971 1.3302589 0.0220208 -0.0777868 -0.0229641 1.1857475 31 K 1.2903777 0.0535996 -0.0150376 -0.0117971 1.3302589 -0.0220208 -0.0777868 0.0229641 1.1857475 32 K 1.2903777 -0.0535996 -0.0150376 0.0117971 1.3302589 0.0220208 -0.0777868 -0.0229641 1.1857475 33 K 1.2077176 -0.0308964 -0.0210837 -0.0352610 1.2085367 -0.0423824 -0.0056007 -0.0006293 1.2258547 34 K 1.2077176 0.0308964 -0.0210837 0.0352610 1.2085367 0.0423824 -0.0056007 0.0006293 1.2258547 35 K 1.2077176 -0.0308964 -0.0210837 -0.0352610 1.2085367 -0.0423824 -0.0056007 -0.0006293 1.2258547 36 K 1.2077176 0.0308964 -0.0210837 0.0352610 1.2085367 0.0423824 -0.0056007 0.0006293 1.2258547 37 Er 3.4051088 -0.0225078 -0.0171537 -0.0894574 3.2134069 0.0001636 0.0523696 -0.0380675 3.3449408 38 Er 3.4051088 0.0225078 -0.0171537 0.0894574 3.2134069 -0.0001636 0.0523696 0.0380675 3.3449408 39 Er 3.5436880 -0.1000397 0.0866841 -0.0294929 3.3055711 -0.0371899 0.0863862 -0.0377207 3.3178894 40 Er 3.5436880 0.1000397 0.0866841 0.0294929 3.3055711 0.0371899 0.0863862 0.0377207 3.3178894 ---------------------------------------------------------------------------- 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: 3708 Number of blocks in projector: 3708 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: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 804 / 804 (1) 282 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 804 / 804 (1) 282 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 804 / 804 (1) 289 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 432 Use standard eigh solver. Tree of FC basis block matrices: - (3708, 3610), data: False |-- (432, 421), data: True |-- (432, 421), data: True |-- (432, 421), data: True |-- (804, 783), data: False |-- (804, 15), data: (804, 36) @ (36, 15) |-- (304, 289), data: True |-- (500, 479), data: False |-- (500, 19), data: (500, 40) @ (40, 19) |-- (250, 231), data: True |-- (250, 229), data: True |-- (804, 782), data: False |-- (804, 22), data: (804, 44) @ (44, 22) |-- (304, 282), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True |-- (804, 782), data: False |-- (804, 22), data: (804, 44) @ (44, 22) |-- (304, 282), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1200 - Time: 1.285 Solver_block: 200 / 1200 - Time: 0.680 Solver_block: 300 / 1200 - Time: 0.699 Solver_block: 400 / 1200 - Time: 0.736 Solver_block: 500 / 1200 - Time: 1.445 Solver_block: 600 / 1200 - Time: 2.299 Solver_block: 700 / 1200 - Time: 0.889 Solver_block: 800 / 1200 - Time: 0.734 Solver_block: 900 / 1200 - Time: 0.711 Solver_block: 1000 / 1200 - Time: 1.084 Solver_block: 1100 / 1200 - Time: 1.799 Solver_block: 1200 / 1200 - Time: 1.628 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.724 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zx) 0.00000000 (zx) 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: 3708 Number of blocks in projector: 3708 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: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 804 / 804 (1) 282 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 804 / 804 (1) 282 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 804 / 804 (1) 289 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 432 Use standard eigh solver. Tree of FC basis block matrices: - (3708, 3610), data: False |-- (432, 421), data: True |-- (432, 421), data: True |-- (432, 421), data: True |-- (804, 783), data: False |-- (804, 15), data: (804, 36) @ (36, 15) |-- (304, 289), data: True |-- (500, 479), data: False |-- (500, 19), data: (500, 40) @ (40, 19) |-- (250, 231), data: True |-- (250, 229), data: True |-- (804, 782), data: False |-- (804, 22), data: (804, 44) @ (44, 22) |-- (304, 282), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True |-- (804, 782), data: False |-- (804, 22), data: (804, 44) @ (44, 22) |-- (304, 282), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zx) 0.00000000 (zx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:40:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:40:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.993882490728778 0.000000000000000 0.000000000000000 b 0.000000000000000 7.722222580000002 0.000000000000000 c -4.266247835707373 0.000000000000000 11.718715615075968 Atomic positions (fractional): 1 Cl 0.65296104401685 0.83206637492402 0.15049379483934 35.453 2 Cl 0.34703895598315 0.33206637492402 0.34950620516066 35.453 3 Cl 0.34703895598315 0.16793362507598 0.84950620516066 35.453 4 Cl 0.65296104401685 0.66793362507598 0.65049379483934 35.453 5 Cl 0.60528573726726 0.29094246873689 0.07404430375213 35.453 6 Cl 0.39471426273274 0.79094246873689 0.42595569624787 35.453 7 Cl 0.39471426273274 0.70905753126311 0.92595569624787 35.453 8 Cl 0.60528573726726 0.20905753126311 0.57404430375213 35.453 9 Cl 0.60179309038705 0.96760805672428 0.85638885840622 35.453 10 Cl 0.39820690961295 0.46760805672428 0.64361114159378 35.453 11 Cl 0.39820690961295 0.03239194327572 0.14361114159378 35.453 12 Cl 0.60179309038705 0.53239194327572 0.35638885840622 35.453 13 Cl 0.83691693233555 0.29867642674185 0.89206631519346 35.453 14 Cl 0.16308306766445 0.79867642674185 0.60793368480654 35.453 15 Cl 0.16308306766445 0.70132357325815 0.10793368480654 35.453 16 Cl 0.83691693233555 0.20132357325815 0.39206631519346 35.453 17 Cl 0.99863599037399 0.12970791214126 0.69303169210746 35.453 18 Cl 0.00136400962601 0.62970791214126 0.80696830789254 35.453 19 Cl 0.00136400962601 0.87029208785874 0.30696830789254 35.453 20 Cl 0.99863599037399 0.37029208785874 0.19303169210746 35.453 21 Cl 0.14501234057262 0.22861436565307 0.49911492558300 35.453 22 Cl 0.85498765942738 0.72861436565307 0.00088507441700 35.453 23 Cl 0.85498765942738 0.77138563434693 0.50088507441700 35.453 24 Cl 0.14501234057262 0.27138563434693 0.99911492558300 35.453 25 K 0.82214478145835 0.42059605985302 0.60876605596632 39.098 26 K 0.17785521854165 0.92059605985302 0.89123394403368 39.098 27 K 0.17785521854165 0.57940394014698 0.39123394403368 39.098 28 K 0.82214478145835 0.07940394014698 0.10876605596632 39.098 29 K 0.81417452325026 0.94388680534368 0.76855615802690 39.098 30 K 0.18582547674974 0.44388680534368 0.73144384197310 39.098 31 K 0.18582547674974 0.05611319465632 0.23144384197310 39.098 32 K 0.81417452325026 0.55611319465632 0.26855615802690 39.098 33 K 0.60845182212412 0.54394563456159 0.87259642724979 39.098 34 K 0.39154817787588 0.04394563456159 0.62740357275021 39.098 35 K 0.39154817787588 0.45605436543841 0.12740357275021 39.098 36 K 0.60845182212412 0.95605436543841 0.37259642724979 39.098 37 Er 0.50000000000000 0.00000000000000 0.00000000000000 167.259 38 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 39 Er 0.00000000000000 0.50000000000000 0.00000000000000 167.259 40 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.993882490728778 0.000000000000000 0.000000000000000 b 0.000000000000000 15.444445160000004 0.000000000000000 c -4.266247835707373 0.000000000000000 11.718715615075968 Atomic positions (fractional): 1 Cl 0.65296104401685 0.41603318746201 0.15049379483934 35.453 > 1 2 Cl 0.65296104401685 0.91603318746201 0.15049379483934 35.453 > 1 3 Cl 0.34703895598315 0.16603318746201 0.34950620516066 35.453 > 3 4 Cl 0.34703895598315 0.66603318746201 0.34950620516066 35.453 > 3 5 Cl 0.34703895598315 0.08396681253799 0.84950620516066 35.453 > 5 6 Cl 0.34703895598315 0.58396681253799 0.84950620516066 35.453 > 5 7 Cl 0.65296104401685 0.33396681253799 0.65049379483934 35.453 > 7 8 Cl 0.65296104401685 0.83396681253799 0.65049379483934 35.453 > 7 9 Cl 0.60528573726726 0.14547123436845 0.07404430375213 35.453 > 9 10 Cl 0.60528573726726 0.64547123436845 0.07404430375213 35.453 > 9 11 Cl 0.39471426273274 0.39547123436845 0.42595569624787 35.453 > 11 12 Cl 0.39471426273274 0.89547123436845 0.42595569624787 35.453 > 11 13 Cl 0.39471426273274 0.35452876563155 0.92595569624787 35.453 > 13 14 Cl 0.39471426273274 0.85452876563155 0.92595569624787 35.453 > 13 15 Cl 0.60528573726726 0.10452876563155 0.57404430375213 35.453 > 15 16 Cl 0.60528573726726 0.60452876563155 0.57404430375213 35.453 > 15 17 Cl 0.60179309038705 0.48380402836214 0.85638885840622 35.453 > 17 18 Cl 0.60179309038705 0.98380402836214 0.85638885840622 35.453 > 17 19 Cl 0.39820690961295 0.23380402836214 0.64361114159378 35.453 > 19 20 Cl 0.39820690961295 0.73380402836214 0.64361114159378 35.453 > 19 21 Cl 0.39820690961295 0.01619597163786 0.14361114159378 35.453 > 21 22 Cl 0.39820690961295 0.51619597163786 0.14361114159378 35.453 > 21 23 Cl 0.60179309038705 0.26619597163786 0.35638885840622 35.453 > 23 24 Cl 0.60179309038705 0.76619597163786 0.35638885840622 35.453 > 23 25 Cl 0.83691693233555 0.14933821337092 0.89206631519346 35.453 > 25 26 Cl 0.83691693233555 0.64933821337092 0.89206631519346 35.453 > 25 27 Cl 0.16308306766445 0.39933821337092 0.60793368480654 35.453 > 27 28 Cl 0.16308306766445 0.89933821337092 0.60793368480654 35.453 > 27 29 Cl 0.16308306766445 0.35066178662908 0.10793368480654 35.453 > 29 30 Cl 0.16308306766445 0.85066178662908 0.10793368480654 35.453 > 29 31 Cl 0.83691693233555 0.10066178662908 0.39206631519346 35.453 > 31 32 Cl 0.83691693233555 0.60066178662908 0.39206631519346 35.453 > 31 33 Cl 0.99863599037399 0.06485395607063 0.69303169210746 35.453 > 33 34 Cl 0.99863599037399 0.56485395607063 0.69303169210746 35.453 > 33 35 Cl 0.00136400962601 0.31485395607063 0.80696830789254 35.453 > 35 36 Cl 0.00136400962601 0.81485395607063 0.80696830789254 35.453 > 35 37 Cl 0.00136400962601 0.43514604392937 0.30696830789254 35.453 > 37 38 Cl 0.00136400962601 0.93514604392937 0.30696830789254 35.453 > 37 39 Cl 0.99863599037399 0.18514604392937 0.19303169210746 35.453 > 39 40 Cl 0.99863599037399 0.68514604392937 0.19303169210746 35.453 > 39 41 Cl 0.14501234057262 0.11430718282653 0.49911492558300 35.453 > 41 42 Cl 0.14501234057262 0.61430718282653 0.49911492558300 35.453 > 41 43 Cl 0.85498765942738 0.36430718282653 0.00088507441700 35.453 > 43 44 Cl 0.85498765942738 0.86430718282653 0.00088507441700 35.453 > 43 45 Cl 0.85498765942738 0.38569281717347 0.50088507441700 35.453 > 45 46 Cl 0.85498765942738 0.88569281717347 0.50088507441700 35.453 > 45 47 Cl 0.14501234057262 0.13569281717347 0.99911492558300 35.453 > 47 48 Cl 0.14501234057262 0.63569281717347 0.99911492558300 35.453 > 47 49 K 0.82214478145835 0.21029802992651 0.60876605596632 39.098 > 49 50 K 0.82214478145835 0.71029802992651 0.60876605596632 39.098 > 49 51 K 0.17785521854165 0.46029802992651 0.89123394403368 39.098 > 51 52 K 0.17785521854165 0.96029802992651 0.89123394403368 39.098 > 51 53 K 0.17785521854165 0.28970197007349 0.39123394403368 39.098 > 53 54 K 0.17785521854165 0.78970197007349 0.39123394403368 39.098 > 53 55 K 0.82214478145835 0.03970197007349 0.10876605596632 39.098 > 55 56 K 0.82214478145835 0.53970197007349 0.10876605596632 39.098 > 55 57 K 0.81417452325026 0.47194340267184 0.76855615802690 39.098 > 57 58 K 0.81417452325026 0.97194340267184 0.76855615802690 39.098 > 57 59 K 0.18582547674974 0.22194340267184 0.73144384197310 39.098 > 59 60 K 0.18582547674974 0.72194340267184 0.73144384197310 39.098 > 59 61 K 0.18582547674974 0.02805659732816 0.23144384197310 39.098 > 61 62 K 0.18582547674974 0.52805659732816 0.23144384197310 39.098 > 61 63 K 0.81417452325026 0.27805659732816 0.26855615802690 39.098 > 63 64 K 0.81417452325026 0.77805659732816 0.26855615802690 39.098 > 63 65 K 0.60845182212412 0.27197281728080 0.87259642724979 39.098 > 65 66 K 0.60845182212412 0.77197281728080 0.87259642724979 39.098 > 65 67 K 0.39154817787588 0.02197281728080 0.62740357275021 39.098 > 67 68 K 0.39154817787588 0.52197281728080 0.62740357275021 39.098 > 67 69 K 0.39154817787588 0.22802718271920 0.12740357275021 39.098 > 69 70 K 0.39154817787588 0.72802718271920 0.12740357275021 39.098 > 69 71 K 0.60845182212412 0.47802718271920 0.37259642724979 39.098 > 71 72 K 0.60845182212412 0.97802718271920 0.37259642724979 39.098 > 71 73 Er 0.50000000000000 0.00000000000000 0.00000000000000 167.259 > 73 74 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 73 75 Er 0.50000000000000 0.25000000000000 0.50000000000000 167.259 > 75 76 Er 0.50000000000000 0.75000000000000 0.50000000000000 167.259 > 75 77 Er 0.00000000000000 0.25000000000000 0.00000000000000 167.259 > 77 78 Er 0.00000000000000 0.75000000000000 0.00000000000000 167.259 > 77 79 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 79 80 Er 0.00000000000000 0.50000000000000 0.50000000000000 167.259 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6880296 0.0000000 0.0022020 0.0000000 2.6515418 0.0000000 0.0022018 0.0000000 2.6526591 -------------------------- Born effective charges -------------------------- 1 Cl -1.1243910 0.2744934 -0.3537327 0.3138000 -1.0615678 0.3799884 -0.3720442 0.3857520 -1.3231329 2 Cl -1.1243910 -0.2744934 -0.3537327 -0.3138000 -1.0615678 -0.3799884 -0.3720442 -0.3857520 -1.3231329 3 Cl -1.1243910 0.2744934 -0.3537327 0.3138000 -1.0615678 0.3799884 -0.3720442 0.3857520 -1.3231329 4 Cl -1.1243910 -0.2744934 -0.3537327 -0.3138000 -1.0615678 -0.3799884 -0.3720442 -0.3857520 -1.3231329 5 Cl -1.0885442 -0.3016462 -0.1236632 -0.3046645 -1.5399393 -0.2200342 -0.1449920 -0.2477491 -0.8644963 6 Cl -1.0885442 0.3016462 -0.1236632 0.3046645 -1.5399393 0.2200342 -0.1449920 0.2477491 -0.8644963 7 Cl -1.0885442 -0.3016462 -0.1236632 -0.3046645 -1.5399393 -0.2200342 -0.1449920 -0.2477491 -0.8644963 8 Cl -1.0885442 0.3016462 -0.1236632 0.3046645 -1.5399393 0.2200342 -0.1449920 0.2477491 -0.8644963 9 Cl -1.4473772 0.1010782 0.4556668 0.1223529 -0.8136223 -0.0687481 0.4462873 -0.0854157 -1.2682467 10 Cl -1.4473772 -0.1010782 0.4556668 -0.1223529 -0.8136223 0.0687481 0.4462873 0.0854157 -1.2682467 11 Cl -1.4473772 0.1010782 0.4556668 0.1223529 -0.8136223 -0.0687481 0.4462873 -0.0854157 -1.2682467 12 Cl -1.4473772 -0.1010782 0.4556668 -0.1223529 -0.8136223 0.0687481 0.4462873 0.0854157 -1.2682467 13 Cl -1.1842691 -0.3822039 -0.2545006 -0.3738668 -1.2326744 -0.2733635 -0.2395838 -0.2853925 -1.1085252 14 Cl -1.1842691 0.3822039 -0.2545006 0.3738668 -1.2326744 0.2733635 -0.2395838 0.2853925 -1.1085252 15 Cl -1.1842691 -0.3822039 -0.2545006 -0.3738668 -1.2326744 -0.2733635 -0.2395838 -0.2853925 -1.1085252 16 Cl -1.1842691 0.3822039 -0.2545006 0.3738668 -1.2326744 0.2733635 -0.2395838 0.2853925 -1.1085252 17 Cl -0.9862612 0.1083119 0.2271946 0.1256709 -0.9873112 -0.2475168 0.2328905 -0.2466435 -1.4818563 18 Cl -0.9862612 -0.1083119 0.2271946 -0.1256709 -0.9873112 0.2475168 0.2328905 0.2466435 -1.4818563 19 Cl -0.9862612 0.1083119 0.2271946 0.1256709 -0.9873112 -0.2475168 0.2328905 -0.2466435 -1.4818563 20 Cl -0.9862612 -0.1083119 0.2271946 -0.1256709 -0.9873112 0.2475168 0.2328905 0.2466435 -1.4818563 21 Cl -1.3577190 -0.5535052 0.0084972 -0.5238247 -1.3446918 -0.0018108 0.0175254 0.0113289 -0.8544581 22 Cl -1.3577190 0.5535052 0.0084972 0.5238247 -1.3446918 0.0018108 0.0175254 -0.0113289 -0.8544581 23 Cl -1.3577190 -0.5535052 0.0084972 -0.5238247 -1.3446918 -0.0018108 0.0175254 0.0113289 -0.8544581 24 Cl -1.3577190 0.5535052 0.0084972 0.5238247 -1.3446918 0.0018108 0.0175254 -0.0113289 -0.8544581 25 K 1.2160681 -0.0729532 0.0418940 -0.0968145 1.1815222 0.0019424 0.0739264 0.0363967 1.1576983 26 K 1.2160681 0.0729532 0.0418940 0.0968145 1.1815222 -0.0019424 0.0739264 -0.0363967 1.1576983 27 K 1.2160681 -0.0729532 0.0418940 -0.0968145 1.1815222 0.0019424 0.0739264 0.0363967 1.1576983 28 K 1.2160681 0.0729532 0.0418940 0.0968145 1.1815222 -0.0019424 0.0739264 -0.0363967 1.1576983 29 K 1.2903777 0.0535996 -0.0150376 -0.0117971 1.3302589 -0.0220208 -0.0777868 0.0229641 1.1857475 30 K 1.2903777 -0.0535996 -0.0150376 0.0117971 1.3302589 0.0220208 -0.0777868 -0.0229641 1.1857475 31 K 1.2903777 0.0535996 -0.0150376 -0.0117971 1.3302589 -0.0220208 -0.0777868 0.0229641 1.1857475 32 K 1.2903777 -0.0535996 -0.0150376 0.0117971 1.3302589 0.0220208 -0.0777868 -0.0229641 1.1857475 33 K 1.2077176 -0.0308964 -0.0210837 -0.0352610 1.2085367 -0.0423824 -0.0056007 -0.0006293 1.2258547 34 K 1.2077176 0.0308964 -0.0210837 0.0352610 1.2085367 0.0423824 -0.0056007 0.0006293 1.2258547 35 K 1.2077176 -0.0308964 -0.0210837 -0.0352610 1.2085367 -0.0423824 -0.0056007 -0.0006293 1.2258547 36 K 1.2077176 0.0308964 -0.0210837 0.0352610 1.2085367 0.0423824 -0.0056007 0.0006293 1.2258547 37 Er 3.4051088 -0.0225078 -0.0171537 -0.0894574 3.2134069 0.0001636 0.0523696 -0.0380675 3.3449408 38 Er 3.4051088 0.0225078 -0.0171537 0.0894574 3.2134069 -0.0001636 0.0523696 0.0380675 3.3449408 39 Er 3.5436880 -0.1000397 0.0866841 -0.0294929 3.3055711 -0.0371899 0.0863862 -0.0377207 3.3178894 40 Er 3.5436880 0.1000397 0.0866841 0.0294929 3.3055711 0.0371899 0.0863862 0.0377207 3.3178894 ---------------------------------------------------------------------------- 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] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 9, 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] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] 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] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] 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] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] 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] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 41, 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] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 49, 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] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 65, 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] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 73, 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] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 77, 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] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] 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 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:40:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:40:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.993882490728778 0.000000000000000 0.000000000000000 b 0.000000000000000 7.722222580000002 0.000000000000000 c -4.266247835707373 0.000000000000000 11.718715615075968 Atomic positions (fractional): 1 Cl 0.65296104401685 0.83206637492402 0.15049379483934 35.453 2 Cl 0.34703895598315 0.33206637492402 0.34950620516066 35.453 3 Cl 0.34703895598315 0.16793362507598 0.84950620516066 35.453 4 Cl 0.65296104401685 0.66793362507598 0.65049379483934 35.453 5 Cl 0.60528573726726 0.29094246873689 0.07404430375213 35.453 6 Cl 0.39471426273274 0.79094246873689 0.42595569624787 35.453 7 Cl 0.39471426273274 0.70905753126311 0.92595569624787 35.453 8 Cl 0.60528573726726 0.20905753126311 0.57404430375213 35.453 9 Cl 0.60179309038705 0.96760805672428 0.85638885840622 35.453 10 Cl 0.39820690961295 0.46760805672428 0.64361114159378 35.453 11 Cl 0.39820690961295 0.03239194327572 0.14361114159378 35.453 12 Cl 0.60179309038705 0.53239194327572 0.35638885840622 35.453 13 Cl 0.83691693233555 0.29867642674185 0.89206631519346 35.453 14 Cl 0.16308306766445 0.79867642674185 0.60793368480654 35.453 15 Cl 0.16308306766445 0.70132357325815 0.10793368480654 35.453 16 Cl 0.83691693233555 0.20132357325815 0.39206631519346 35.453 17 Cl 0.99863599037399 0.12970791214126 0.69303169210746 35.453 18 Cl 0.00136400962601 0.62970791214126 0.80696830789254 35.453 19 Cl 0.00136400962601 0.87029208785874 0.30696830789254 35.453 20 Cl 0.99863599037399 0.37029208785874 0.19303169210746 35.453 21 Cl 0.14501234057262 0.22861436565307 0.49911492558300 35.453 22 Cl 0.85498765942738 0.72861436565307 0.00088507441700 35.453 23 Cl 0.85498765942738 0.77138563434693 0.50088507441700 35.453 24 Cl 0.14501234057262 0.27138563434693 0.99911492558300 35.453 25 K 0.82214478145835 0.42059605985302 0.60876605596632 39.098 26 K 0.17785521854165 0.92059605985302 0.89123394403368 39.098 27 K 0.17785521854165 0.57940394014698 0.39123394403368 39.098 28 K 0.82214478145835 0.07940394014698 0.10876605596632 39.098 29 K 0.81417452325026 0.94388680534368 0.76855615802690 39.098 30 K 0.18582547674974 0.44388680534368 0.73144384197310 39.098 31 K 0.18582547674974 0.05611319465632 0.23144384197310 39.098 32 K 0.81417452325026 0.55611319465632 0.26855615802690 39.098 33 K 0.60845182212412 0.54394563456159 0.87259642724979 39.098 34 K 0.39154817787588 0.04394563456159 0.62740357275021 39.098 35 K 0.39154817787588 0.45605436543841 0.12740357275021 39.098 36 K 0.60845182212412 0.95605436543841 0.37259642724979 39.098 37 Er 0.50000000000000 0.00000000000000 0.00000000000000 167.259 38 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 39 Er 0.00000000000000 0.50000000000000 0.00000000000000 167.259 40 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.993882490728778 0.000000000000000 0.000000000000000 b 0.000000000000000 15.444445160000004 0.000000000000000 c -4.266247835707373 0.000000000000000 11.718715615075968 Atomic positions (fractional): 1 Cl 0.65296104401685 0.41603318746201 0.15049379483934 35.453 > 1 2 Cl 0.65296104401685 0.91603318746201 0.15049379483934 35.453 > 1 3 Cl 0.34703895598315 0.16603318746201 0.34950620516066 35.453 > 3 4 Cl 0.34703895598315 0.66603318746201 0.34950620516066 35.453 > 3 5 Cl 0.34703895598315 0.08396681253799 0.84950620516066 35.453 > 5 6 Cl 0.34703895598315 0.58396681253799 0.84950620516066 35.453 > 5 7 Cl 0.65296104401685 0.33396681253799 0.65049379483934 35.453 > 7 8 Cl 0.65296104401685 0.83396681253799 0.65049379483934 35.453 > 7 9 Cl 0.60528573726726 0.14547123436845 0.07404430375213 35.453 > 9 10 Cl 0.60528573726726 0.64547123436845 0.07404430375213 35.453 > 9 11 Cl 0.39471426273274 0.39547123436845 0.42595569624787 35.453 > 11 12 Cl 0.39471426273274 0.89547123436845 0.42595569624787 35.453 > 11 13 Cl 0.39471426273274 0.35452876563155 0.92595569624787 35.453 > 13 14 Cl 0.39471426273274 0.85452876563155 0.92595569624787 35.453 > 13 15 Cl 0.60528573726726 0.10452876563155 0.57404430375213 35.453 > 15 16 Cl 0.60528573726726 0.60452876563155 0.57404430375213 35.453 > 15 17 Cl 0.60179309038705 0.48380402836214 0.85638885840622 35.453 > 17 18 Cl 0.60179309038705 0.98380402836214 0.85638885840622 35.453 > 17 19 Cl 0.39820690961295 0.23380402836214 0.64361114159378 35.453 > 19 20 Cl 0.39820690961295 0.73380402836214 0.64361114159378 35.453 > 19 21 Cl 0.39820690961295 0.01619597163786 0.14361114159378 35.453 > 21 22 Cl 0.39820690961295 0.51619597163786 0.14361114159378 35.453 > 21 23 Cl 0.60179309038705 0.26619597163786 0.35638885840622 35.453 > 23 24 Cl 0.60179309038705 0.76619597163786 0.35638885840622 35.453 > 23 25 Cl 0.83691693233555 0.14933821337092 0.89206631519346 35.453 > 25 26 Cl 0.83691693233555 0.64933821337092 0.89206631519346 35.453 > 25 27 Cl 0.16308306766445 0.39933821337092 0.60793368480654 35.453 > 27 28 Cl 0.16308306766445 0.89933821337092 0.60793368480654 35.453 > 27 29 Cl 0.16308306766445 0.35066178662908 0.10793368480654 35.453 > 29 30 Cl 0.16308306766445 0.85066178662908 0.10793368480654 35.453 > 29 31 Cl 0.83691693233555 0.10066178662908 0.39206631519346 35.453 > 31 32 Cl 0.83691693233555 0.60066178662908 0.39206631519346 35.453 > 31 33 Cl 0.99863599037399 0.06485395607063 0.69303169210746 35.453 > 33 34 Cl 0.99863599037399 0.56485395607063 0.69303169210746 35.453 > 33 35 Cl 0.00136400962601 0.31485395607063 0.80696830789254 35.453 > 35 36 Cl 0.00136400962601 0.81485395607063 0.80696830789254 35.453 > 35 37 Cl 0.00136400962601 0.43514604392937 0.30696830789254 35.453 > 37 38 Cl 0.00136400962601 0.93514604392937 0.30696830789254 35.453 > 37 39 Cl 0.99863599037399 0.18514604392937 0.19303169210746 35.453 > 39 40 Cl 0.99863599037399 0.68514604392937 0.19303169210746 35.453 > 39 41 Cl 0.14501234057262 0.11430718282653 0.49911492558300 35.453 > 41 42 Cl 0.14501234057262 0.61430718282653 0.49911492558300 35.453 > 41 43 Cl 0.85498765942738 0.36430718282653 0.00088507441700 35.453 > 43 44 Cl 0.85498765942738 0.86430718282653 0.00088507441700 35.453 > 43 45 Cl 0.85498765942738 0.38569281717347 0.50088507441700 35.453 > 45 46 Cl 0.85498765942738 0.88569281717347 0.50088507441700 35.453 > 45 47 Cl 0.14501234057262 0.13569281717347 0.99911492558300 35.453 > 47 48 Cl 0.14501234057262 0.63569281717347 0.99911492558300 35.453 > 47 49 K 0.82214478145835 0.21029802992651 0.60876605596632 39.098 > 49 50 K 0.82214478145835 0.71029802992651 0.60876605596632 39.098 > 49 51 K 0.17785521854165 0.46029802992651 0.89123394403368 39.098 > 51 52 K 0.17785521854165 0.96029802992651 0.89123394403368 39.098 > 51 53 K 0.17785521854165 0.28970197007349 0.39123394403368 39.098 > 53 54 K 0.17785521854165 0.78970197007349 0.39123394403368 39.098 > 53 55 K 0.82214478145835 0.03970197007349 0.10876605596632 39.098 > 55 56 K 0.82214478145835 0.53970197007349 0.10876605596632 39.098 > 55 57 K 0.81417452325026 0.47194340267184 0.76855615802690 39.098 > 57 58 K 0.81417452325026 0.97194340267184 0.76855615802690 39.098 > 57 59 K 0.18582547674974 0.22194340267184 0.73144384197310 39.098 > 59 60 K 0.18582547674974 0.72194340267184 0.73144384197310 39.098 > 59 61 K 0.18582547674974 0.02805659732816 0.23144384197310 39.098 > 61 62 K 0.18582547674974 0.52805659732816 0.23144384197310 39.098 > 61 63 K 0.81417452325026 0.27805659732816 0.26855615802690 39.098 > 63 64 K 0.81417452325026 0.77805659732816 0.26855615802690 39.098 > 63 65 K 0.60845182212412 0.27197281728080 0.87259642724979 39.098 > 65 66 K 0.60845182212412 0.77197281728080 0.87259642724979 39.098 > 65 67 K 0.39154817787588 0.02197281728080 0.62740357275021 39.098 > 67 68 K 0.39154817787588 0.52197281728080 0.62740357275021 39.098 > 67 69 K 0.39154817787588 0.22802718271920 0.12740357275021 39.098 > 69 70 K 0.39154817787588 0.72802718271920 0.12740357275021 39.098 > 69 71 K 0.60845182212412 0.47802718271920 0.37259642724979 39.098 > 71 72 K 0.60845182212412 0.97802718271920 0.37259642724979 39.098 > 71 73 Er 0.50000000000000 0.00000000000000 0.00000000000000 167.259 > 73 74 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 73 75 Er 0.50000000000000 0.25000000000000 0.50000000000000 167.259 > 75 76 Er 0.50000000000000 0.75000000000000 0.50000000000000 167.259 > 75 77 Er 0.00000000000000 0.25000000000000 0.00000000000000 167.259 > 77 78 Er 0.00000000000000 0.75000000000000 0.00000000000000 167.259 > 77 79 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 79 80 Er 0.00000000000000 0.50000000000000 0.50000000000000 167.259 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6880296 0.0000000 0.0022020 0.0000000 2.6515418 0.0000000 0.0022018 0.0000000 2.6526591 -------------------------- Born effective charges -------------------------- 1 Cl -1.1243910 0.2744934 -0.3537327 0.3138000 -1.0615678 0.3799884 -0.3720442 0.3857520 -1.3231329 2 Cl -1.1243910 -0.2744934 -0.3537327 -0.3138000 -1.0615678 -0.3799884 -0.3720442 -0.3857520 -1.3231329 3 Cl -1.1243910 0.2744934 -0.3537327 0.3138000 -1.0615678 0.3799884 -0.3720442 0.3857520 -1.3231329 4 Cl -1.1243910 -0.2744934 -0.3537327 -0.3138000 -1.0615678 -0.3799884 -0.3720442 -0.3857520 -1.3231329 5 Cl -1.0885442 -0.3016462 -0.1236632 -0.3046645 -1.5399393 -0.2200342 -0.1449920 -0.2477491 -0.8644963 6 Cl -1.0885442 0.3016462 -0.1236632 0.3046645 -1.5399393 0.2200342 -0.1449920 0.2477491 -0.8644963 7 Cl -1.0885442 -0.3016462 -0.1236632 -0.3046645 -1.5399393 -0.2200342 -0.1449920 -0.2477491 -0.8644963 8 Cl -1.0885442 0.3016462 -0.1236632 0.3046645 -1.5399393 0.2200342 -0.1449920 0.2477491 -0.8644963 9 Cl -1.4473772 0.1010782 0.4556668 0.1223529 -0.8136223 -0.0687481 0.4462873 -0.0854157 -1.2682467 10 Cl -1.4473772 -0.1010782 0.4556668 -0.1223529 -0.8136223 0.0687481 0.4462873 0.0854157 -1.2682467 11 Cl -1.4473772 0.1010782 0.4556668 0.1223529 -0.8136223 -0.0687481 0.4462873 -0.0854157 -1.2682467 12 Cl -1.4473772 -0.1010782 0.4556668 -0.1223529 -0.8136223 0.0687481 0.4462873 0.0854157 -1.2682467 13 Cl -1.1842691 -0.3822039 -0.2545006 -0.3738668 -1.2326744 -0.2733635 -0.2395838 -0.2853925 -1.1085252 14 Cl -1.1842691 0.3822039 -0.2545006 0.3738668 -1.2326744 0.2733635 -0.2395838 0.2853925 -1.1085252 15 Cl -1.1842691 -0.3822039 -0.2545006 -0.3738668 -1.2326744 -0.2733635 -0.2395838 -0.2853925 -1.1085252 16 Cl -1.1842691 0.3822039 -0.2545006 0.3738668 -1.2326744 0.2733635 -0.2395838 0.2853925 -1.1085252 17 Cl -0.9862612 0.1083119 0.2271946 0.1256709 -0.9873112 -0.2475168 0.2328905 -0.2466435 -1.4818563 18 Cl -0.9862612 -0.1083119 0.2271946 -0.1256709 -0.9873112 0.2475168 0.2328905 0.2466435 -1.4818563 19 Cl -0.9862612 0.1083119 0.2271946 0.1256709 -0.9873112 -0.2475168 0.2328905 -0.2466435 -1.4818563 20 Cl -0.9862612 -0.1083119 0.2271946 -0.1256709 -0.9873112 0.2475168 0.2328905 0.2466435 -1.4818563 21 Cl -1.3577190 -0.5535052 0.0084972 -0.5238247 -1.3446918 -0.0018108 0.0175254 0.0113289 -0.8544581 22 Cl -1.3577190 0.5535052 0.0084972 0.5238247 -1.3446918 0.0018108 0.0175254 -0.0113289 -0.8544581 23 Cl -1.3577190 -0.5535052 0.0084972 -0.5238247 -1.3446918 -0.0018108 0.0175254 0.0113289 -0.8544581 24 Cl -1.3577190 0.5535052 0.0084972 0.5238247 -1.3446918 0.0018108 0.0175254 -0.0113289 -0.8544581 25 K 1.2160681 -0.0729532 0.0418940 -0.0968145 1.1815222 0.0019424 0.0739264 0.0363967 1.1576983 26 K 1.2160681 0.0729532 0.0418940 0.0968145 1.1815222 -0.0019424 0.0739264 -0.0363967 1.1576983 27 K 1.2160681 -0.0729532 0.0418940 -0.0968145 1.1815222 0.0019424 0.0739264 0.0363967 1.1576983 28 K 1.2160681 0.0729532 0.0418940 0.0968145 1.1815222 -0.0019424 0.0739264 -0.0363967 1.1576983 29 K 1.2903777 0.0535996 -0.0150376 -0.0117971 1.3302589 -0.0220208 -0.0777868 0.0229641 1.1857475 30 K 1.2903777 -0.0535996 -0.0150376 0.0117971 1.3302589 0.0220208 -0.0777868 -0.0229641 1.1857475 31 K 1.2903777 0.0535996 -0.0150376 -0.0117971 1.3302589 -0.0220208 -0.0777868 0.0229641 1.1857475 32 K 1.2903777 -0.0535996 -0.0150376 0.0117971 1.3302589 0.0220208 -0.0777868 -0.0229641 1.1857475 33 K 1.2077176 -0.0308964 -0.0210837 -0.0352610 1.2085367 -0.0423824 -0.0056007 -0.0006293 1.2258547 34 K 1.2077176 0.0308964 -0.0210837 0.0352610 1.2085367 0.0423824 -0.0056007 0.0006293 1.2258547 35 K 1.2077176 -0.0308964 -0.0210837 -0.0352610 1.2085367 -0.0423824 -0.0056007 -0.0006293 1.2258547 36 K 1.2077176 0.0308964 -0.0210837 0.0352610 1.2085367 0.0423824 -0.0056007 0.0006293 1.2258547 37 Er 3.4051088 -0.0225078 -0.0171537 -0.0894574 3.2134069 0.0001636 0.0523696 -0.0380675 3.3449408 38 Er 3.4051088 0.0225078 -0.0171537 0.0894574 3.2134069 -0.0001636 0.0523696 0.0380675 3.3449408 39 Er 3.5436880 -0.1000397 0.0866841 -0.0294929 3.3055711 -0.0371899 0.0863862 -0.0377207 3.3178894 40 Er 3.5436880 0.1000397 0.0866841 0.0294929 3.3055711 0.0371899 0.0863862 0.0377207 3.3178894 ---------------------------------------------------------------------------- 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 (zx) 0.00000000 (zx) --------------------------- 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 ... [ 4 6 4 ] 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: 0.39, Number of G-points: 291, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.604 ( 0.000 0.000 0.000) 0.000 0.665 ( 0.000 0.000 0.000) 0.000 0.873 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.074 ( 0.000 0.000 0.000) 0.000 1.091 ( 0.000 0.000 0.000) 0.000 1.096 ( 0.000 0.000 0.000) 0.000 1.217 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.449 ( 0.000 0.000 0.000) 0.000 1.463 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.201 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.494 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.675 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.539 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.706 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.894 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 4.060 ( 0.000 0.000 0.000) 0.000 4.079 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.097 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.392 ( 0.000 0.000 0.000) 0.000 4.400 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.502 ( 0.000 0.000 0.000) 0.000 4.515 ( 0.000 0.000 0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 4.777 ( 0.000 0.000 0.000) 0.000 4.794 ( 0.000 0.000 0.000) 0.000 4.851 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 6.137 ( 0.000 0.000 0.000) 0.000 6.164 ( 0.000 0.000 0.000) 0.000 6.182 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.444 ( 0.000 0.000 0.000) 0.000 6.540 ( 0.000 0.000 0.000) 0.000 6.562 ( 0.000 0.000 0.000) 0.000 6.697 ( 0.000 0.000 0.000) 0.000 6.726 ( 0.000 0.000 0.000) 0.000 6.792 ( 0.000 0.000 0.000) 0.000 6.882 ( 0.000 0.000 0.000) 0.000 6.933 ( 0.000 0.000 0.000) 0.000 6.958 ( 0.000 0.000 0.000) 0.000 7.049 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.324 ( 0.000 0.000 0.000) 0.000 7.336 ( 0.000 0.000 0.000) 0.000 7.514 ( 0.000 0.000 0.000) 0.000 7.974 ( 0.000 0.000 0.000) 0.000 7.990 ( 0.000 0.000 0.000) 0.000 8.008 ( 0.000 0.000 0.000) 0.000 8.129 ( 0.000 0.000 0.000) 0.000 8.292 ( 0.000 0.000 0.000) 0.000 8.374 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.298 ( 11.136 0.000 11.416) 15.948 0.329 ( 14.550 0.000 3.747) 15.025 0.574 ( -3.524 0.000 5.570) 6.591 0.648 ( 29.292 0.000 6.415) 29.987 0.760 ( 4.950 0.000 0.127) 4.952 0.824 ( -7.501 0.000 -4.876) 8.947 0.945 ( -3.418 0.000 -4.734) 5.839 1.026 ( -0.242 0.000 -4.788) 4.794 1.118 ( -1.456 0.000 4.969) 5.178 1.150 ( -5.415 0.000 -1.648) 5.661 1.199 ( 3.094 0.000 2.415) 3.924 1.219 ( 2.075 0.000 -7.052) 7.351 1.278 ( 2.335 0.000 1.451) 2.749 1.419 ( 0.925 0.000 1.058) 1.405 1.447 ( 0.030 0.000 -0.331) 0.332 1.534 ( -3.878 0.000 -0.151) 3.881 1.584 ( 4.372 0.000 1.631) 4.667 1.633 ( -0.109 0.000 -1.612) 1.616 1.695 ( -4.955 0.000 0.699) 5.004 1.699 ( -2.330 0.000 -0.358) 2.357 1.750 ( -5.564 0.000 -4.643) 7.247 1.754 ( -3.598 0.000 4.722) 5.937 1.781 ( -1.835 0.000 0.004) 1.835 1.805 ( 4.280 0.000 1.579) 4.562 1.869 ( -3.948 0.000 -0.028) 3.948 1.924 ( -0.143 0.000 1.504) 1.510 2.006 ( 0.474 0.000 -2.499) 2.544 2.038 ( -4.674 0.000 1.307) 4.854 2.081 ( -2.868 0.000 3.891) 4.834 2.101 ( 1.839 0.000 0.027) 1.839 2.151 ( 2.553 0.000 1.803) 3.126 2.214 ( -3.755 0.000 0.557) 3.796 2.222 ( -0.796 0.000 2.129) 2.274 2.238 ( 3.495 0.000 -3.221) 4.753 2.298 ( 3.488 0.000 2.642) 4.376 2.331 ( 3.935 0.000 -1.319) 4.150 2.358 ( 1.162 0.000 -3.006) 3.222 2.390 ( 1.497 0.000 0.010) 1.497 2.404 ( -2.326 0.000 2.195) 3.198 2.435 ( -0.278 0.000 -5.358) 5.365 2.479 ( -1.922 0.000 -0.313) 1.947 2.507 ( 1.113 0.000 1.512) 1.878 2.509 ( 1.106 0.000 1.161) 1.603 2.566 ( 0.269 0.000 1.266) 1.294 2.632 ( 0.405 0.000 2.923) 2.951 2.641 ( -1.182 0.000 -1.050) 1.581 2.699 ( -3.789 0.000 3.363) 5.066 2.787 ( 0.976 0.000 -3.810) 3.933 2.811 ( 0.879 0.000 -2.643) 2.785 2.889 ( -1.345 0.000 1.837) 2.277 2.897 ( 1.115 0.000 -6.415) 6.511 2.948 ( 5.834 0.000 0.076) 5.835 2.966 ( -0.579 0.000 -0.321) 0.662 3.029 ( 0.495 0.000 -0.938) 1.061 3.030 ( -7.123 0.000 3.969) 8.154 3.074 ( -1.637 0.000 2.910) 3.338 3.126 ( 2.700 0.000 -1.145) 2.933 3.174 ( 1.548 0.000 1.264) 1.999 3.207 ( -3.413 0.000 4.717) 5.823 3.221 ( -4.911 0.000 -0.770) 4.971 3.252 ( -2.318 0.000 -1.769) 2.916 3.279 ( -1.473 0.000 -2.494) 2.896 3.301 ( -5.068 0.000 5.210) 7.268 3.325 ( -0.572 0.000 -0.190) 0.603 3.366 ( 2.583 0.000 -5.939) 6.476 3.461 ( -3.745 0.000 -3.000) 4.799 3.466 ( 3.928 0.000 1.563) 4.227 3.478 ( -5.681 0.000 -2.216) 6.098 3.593 ( 5.429 0.000 4.718) 7.193 3.677 ( 2.315 0.000 -2.096) 3.123 3.721 ( -0.551 0.000 0.982) 1.126 3.749 ( 3.258 0.000 2.970) 4.409 3.819 ( 3.391 0.000 -0.146) 3.394 3.841 ( 1.607 0.000 0.201) 1.619 3.860 ( 1.575 0.000 3.620) 3.947 3.912 ( 3.587 0.000 -4.543) 5.788 3.931 ( 2.097 0.000 -2.340) 3.142 3.984 ( 1.970 0.000 -3.058) 3.638 4.008 ( -1.893 0.000 0.276) 1.913 4.028 ( -4.034 0.000 5.289) 6.652 4.072 ( -0.149 0.000 -1.779) 1.785 4.117 ( -0.326 0.000 0.880) 0.938 4.119 ( 0.270 0.000 1.458) 1.483 4.174 ( -2.919 0.000 2.176) 3.640 4.236 ( 5.292 0.000 2.157) 5.715 4.339 ( 2.617 0.000 -2.435) 3.575 4.421 ( -1.213 0.000 0.289) 1.247 4.427 ( 0.693 0.000 0.709) 0.992 4.489 ( 0.525 0.000 -0.977) 1.109 4.493 ( -2.028 0.000 -0.025) 2.029 4.568 ( -2.434 0.000 -0.712) 2.536 4.603 ( -1.835 0.000 -0.353) 1.868 4.767 ( -1.081 0.000 1.380) 1.753 4.867 ( 1.573 0.000 -1.209) 1.984 5.022 ( -1.206 0.000 -0.947) 1.533 5.167 ( 2.186 0.000 -4.130) 4.673 6.137 ( -0.036 0.000 0.015) 0.039 6.179 ( -0.101 0.000 -0.212) 0.235 6.232 ( 0.349 0.000 0.069) 0.356 6.240 ( -1.029 0.000 2.705) 2.894 6.447 ( 0.193 0.000 0.143) 0.240 6.542 ( -0.519 0.000 1.407) 1.500 6.561 ( -0.289 0.000 0.571) 0.640 6.703 ( 0.469 0.000 0.140) 0.489 6.727 ( 0.080 0.000 -0.015) 0.081 6.776 ( -1.131 0.000 0.299) 1.170 6.891 ( -1.722 0.000 -1.335) 2.179 6.928 ( -0.819 0.000 -0.543) 0.982 6.981 ( 1.317 0.000 -0.782) 1.532 7.131 ( 4.617 0.000 0.482) 4.642 7.153 ( 2.896 0.000 -7.444) 7.987 7.392 ( 4.441 0.000 -5.723) 7.243 7.477 ( -3.633 0.000 5.692) 6.752 7.935 ( -3.215 0.000 -0.686) 3.288 7.941 ( -0.010 0.000 1.554) 1.554 7.999 ( 0.500 0.000 0.257) 0.562 8.009 ( 0.036 0.000 -0.043) 0.056 8.287 ( -0.375 0.000 -0.216) 0.433 8.356 ( -1.190 0.000 1.895) 2.238 8.379 ( 0.099 0.000 0.449) 0.460 ======================= Grid point 2 (3/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -0.000 0.000 0.000) 0.000 0.560 ( 0.000 0.000 -0.000) 0.000 0.580 ( -0.000 0.000 -0.000) 0.000 0.590 ( 0.000 0.000 0.000) 0.000 0.713 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.103 ( 0.000 0.000 0.000) 0.000 1.146 ( -0.000 0.000 -0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.243 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 -0.000) 0.000 1.341 ( 0.000 0.000 -0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 -0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 -0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 -0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.808 ( 0.000 0.000 0.000) 0.000 1.811 ( -0.000 0.000 -0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 1.902 ( -0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 -0.000) 0.000 2.330 ( 0.000 0.000 -0.000) 0.000 2.354 ( 0.000 0.000 -0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.361 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 -0.000) 0.000 2.482 ( 0.000 0.000 -0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.562 ( -0.000 0.000 -0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 -0.000) 0.000 2.654 ( -0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 -0.000) 0.000 2.831 ( -0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 -0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 -0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 -0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.101 ( 0.000 0.000 0.000) 0.000 3.128 ( 0.000 0.000 -0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.160 ( 0.000 0.000 -0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.260 ( -0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 -0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.403 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 -0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.702 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 -0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.868 ( -0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 -0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 -0.000) 0.000 3.988 ( 0.000 0.000 -0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 4.088 ( 0.000 0.000 0.000) 0.000 4.109 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.355 ( 0.000 0.000 0.000) 0.000 4.367 ( -0.000 0.000 -0.000) 0.000 4.396 ( 0.000 0.000 -0.000) 0.000 4.430 ( -0.000 0.000 0.000) 0.000 4.454 ( 0.000 0.000 -0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.525 ( 0.000 0.000 0.000) 0.000 4.577 ( 0.000 0.000 0.000) 0.000 4.762 ( 0.000 0.000 -0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 5.003 ( 0.000 0.000 0.000) 0.000 5.174 ( 0.000 0.000 -0.000) 0.000 6.136 ( 0.000 0.000 -0.000) 0.000 6.177 ( 0.000 0.000 0.000) 0.000 6.236 ( 0.000 0.000 -0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.450 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.560 ( 0.000 0.000 0.000) 0.000 6.709 ( 0.000 0.000 -0.000) 0.000 6.728 ( 0.000 0.000 -0.000) 0.000 6.765 ( 0.000 0.000 0.000) 0.000 6.866 ( 0.000 0.000 0.000) 0.000 6.913 ( 0.000 0.000 -0.000) 0.000 6.990 ( 0.000 0.000 0.000) 0.000 7.155 ( 0.000 0.000 -0.000) 0.000 7.218 ( 0.000 0.000 -0.000) 0.000 7.349 ( 0.000 0.000 -0.000) 0.000 7.508 ( 0.000 0.000 0.000) 0.000 7.886 ( 0.000 0.000 -0.000) 0.000 7.948 ( 0.000 0.000 0.000) 0.000 8.006 ( 0.000 0.000 0.000) 0.000 8.009 ( 0.000 0.000 0.000) 0.000 8.281 ( 0.000 0.000 0.000) 0.000 8.350 ( 0.000 0.000 0.000) 0.000 8.381 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/40) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 0.000 13.397 0.000) 13.397 0.380 ( 0.000 17.028 0.000) 17.028 0.605 ( 0.000 20.543 0.000) 20.543 0.713 ( 0.000 9.199 0.000) 9.199 0.871 ( 0.000 10.493 0.000) 10.493 0.915 ( 0.000 3.418 0.000) 3.418 1.018 ( 0.000 -0.125 0.000) 0.125 1.064 ( 0.000 -2.290 0.000) 2.290 1.088 ( 0.000 2.881 0.000) 2.881 1.157 ( 0.000 2.289 0.000) 2.289 1.218 ( 0.000 -1.273 0.000) 1.273 1.224 ( 0.000 2.345 0.000) 2.345 1.324 ( 0.000 -3.258 0.000) 3.258 1.426 ( 0.000 4.849 0.000) 4.849 1.445 ( 0.000 -0.598 0.000) 0.598 1.473 ( 0.000 -2.006 0.000) 2.006 1.542 ( 0.000 -5.031 0.000) 5.031 1.638 ( 0.000 -5.230 0.000) 5.230 1.638 ( 0.000 1.490 0.000) 1.490 1.672 ( 0.000 -3.628 0.000) 3.628 1.713 ( 0.000 -0.506 0.000) 0.506 1.744 ( 0.000 0.616 0.000) 0.616 1.807 ( 0.000 -0.306 0.000) 0.306 1.860 ( 0.000 -2.544 0.000) 2.544 1.918 ( 0.000 -4.422 0.000) 4.422 1.929 ( 0.000 -1.732 0.000) 1.732 1.988 ( 0.000 -1.948 0.000) 1.948 1.993 ( 0.000 -1.483 0.000) 1.483 2.063 ( 0.000 -3.150 0.000) 3.150 2.068 ( 0.000 0.439 0.000) 0.439 2.104 ( 0.000 -1.136 0.000) 1.136 2.163 ( 0.000 -1.113 0.000) 1.113 2.222 ( 0.000 1.638 0.000) 1.638 2.227 ( 0.000 1.242 0.000) 1.242 2.255 ( 0.000 1.195 0.000) 1.195 2.308 ( 0.000 -2.784 0.000) 2.784 2.352 ( 0.000 -7.534 0.000) 7.534 2.375 ( 0.000 -4.903 0.000) 4.903 2.427 ( 0.000 1.025 0.000) 1.025 2.466 ( 0.000 2.980 0.000) 2.980 2.472 ( 0.000 -0.349 0.000) 0.349 2.533 ( 0.000 4.571 0.000) 4.571 2.546 ( 0.000 -1.428 0.000) 1.428 2.590 ( 0.000 -1.529 0.000) 1.529 2.599 ( 0.000 -1.346 0.000) 1.346 2.639 ( 0.000 4.236 0.000) 4.236 2.727 ( 0.000 2.087 0.000) 2.087 2.802 ( 0.000 1.452 0.000) 1.452 2.807 ( 0.000 -1.604 0.000) 1.604 2.843 ( 0.000 0.207 0.000) 0.207 2.864 ( 0.000 -0.543 0.000) 0.543 2.918 ( 0.000 1.466 0.000) 1.466 2.921 ( 0.000 -4.291 0.000) 4.291 3.043 ( 0.000 -3.629 0.000) 3.629 3.046 ( 0.000 -0.521 0.000) 0.521 3.099 ( 0.000 0.917 0.000) 0.917 3.133 ( 0.000 1.330 0.000) 1.330 3.191 ( 0.000 -1.050 0.000) 1.050 3.212 ( 0.000 3.775 0.000) 3.775 3.234 ( 0.000 0.171 0.000) 0.171 3.313 ( 0.000 1.395 0.000) 1.395 3.317 ( 0.000 -3.885 0.000) 3.885 3.353 ( 0.000 0.939 0.000) 0.939 3.396 ( 0.000 2.340 0.000) 2.340 3.425 ( 0.000 4.287 0.000) 4.287 3.441 ( 0.000 4.041 0.000) 4.041 3.465 ( 0.000 1.298 0.000) 1.298 3.495 ( 0.000 -1.795 0.000) 1.795 3.596 ( 0.000 -1.230 0.000) 1.230 3.668 ( 0.000 2.396 0.000) 2.396 3.705 ( 0.000 4.536 0.000) 4.536 3.744 ( 0.000 -0.526 0.000) 0.526 3.776 ( 0.000 -1.044 0.000) 1.044 3.777 ( 0.000 0.965 0.000) 0.965 3.830 ( 0.000 -1.832 0.000) 1.832 3.854 ( 0.000 -1.585 0.000) 1.585 3.894 ( 0.000 3.358 0.000) 3.358 3.943 ( 0.000 -1.245 0.000) 1.245 3.957 ( 0.000 0.977 0.000) 0.977 4.029 ( 0.000 -1.602 0.000) 1.602 4.075 ( 0.000 -2.725 0.000) 2.725 4.092 ( 0.000 1.329 0.000) 1.329 4.133 ( 0.000 0.453 0.000) 0.453 4.170 ( 0.000 -2.133 0.000) 2.133 4.316 ( 0.000 -2.740 0.000) 2.740 4.386 ( 0.000 -3.172 0.000) 3.172 4.404 ( 0.000 0.616 0.000) 0.616 4.437 ( 0.000 3.413 0.000) 3.413 4.513 ( 0.000 1.581 0.000) 1.581 4.523 ( 0.000 2.066 0.000) 2.066 4.589 ( 0.000 -1.025 0.000) 1.025 4.598 ( 0.000 -0.305 0.000) 0.305 4.796 ( 0.000 -0.669 0.000) 0.669 4.858 ( 0.000 1.409 0.000) 1.409 4.900 ( 0.000 -0.751 0.000) 0.751 4.986 ( 0.000 -4.576 0.000) 4.576 6.150 ( 0.000 1.079 0.000) 1.079 6.150 ( 0.000 -0.144 0.000) 0.144 6.292 ( 0.000 4.438 0.000) 4.438 6.351 ( 0.000 2.768 0.000) 2.768 6.450 ( 0.000 0.492 0.000) 0.492 6.506 ( 0.000 -1.952 0.000) 1.952 6.600 ( 0.000 2.555 0.000) 2.555 6.705 ( 0.000 0.639 0.000) 0.639 6.768 ( 0.000 -1.204 0.000) 1.204 6.872 ( 0.000 0.231 0.000) 0.231 6.921 ( 0.000 2.698 0.000) 2.698 6.954 ( 0.000 -1.615 0.000) 1.615 6.995 ( 0.000 2.978 0.000) 2.978 7.080 ( 0.000 1.618 0.000) 1.618 7.245 ( 0.000 -1.676 0.000) 1.676 7.443 ( 0.000 4.848 0.000) 4.848 7.480 ( 0.000 -2.654 0.000) 2.654 7.696 ( 0.000 -5.804 0.000) 5.804 7.995 ( 0.000 -0.067 0.000) 0.067 8.013 ( 0.000 -0.080 0.000) 0.080 8.057 ( 0.000 -5.290 0.000) 5.290 8.157 ( 0.000 -2.779 0.000) 2.779 8.301 ( 0.000 0.575 0.000) 0.575 8.369 ( 0.000 -0.486 0.000) 0.486 ======================= Grid point 6 (5/40) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 6.852 10.401 7.824) 14.708 0.510 ( 9.856 10.187 2.763) 14.442 0.669 ( -0.212 8.150 0.792) 8.191 0.798 ( 7.402 5.163 -1.463) 9.143 0.848 ( 1.945 7.102 -3.424) 8.121 0.876 ( -2.326 9.808 -0.803) 10.111 1.016 ( -0.473 6.023 0.476) 6.060 1.040 ( 1.785 0.379 -2.676) 3.239 1.071 ( -2.331 -0.291 4.587) 5.154 1.123 ( -2.494 0.582 -3.881) 4.650 1.211 ( 1.358 -0.480 5.100) 5.300 1.273 ( 2.856 1.196 2.082) 3.731 1.363 ( -0.362 2.050 -2.065) 2.932 1.399 ( 2.158 1.698 -2.340) 3.607 1.433 ( 1.421 -1.039 -1.588) 2.371 1.502 ( -5.479 -1.947 3.545) 6.810 1.545 ( 1.971 -5.897 0.102) 6.219 1.591 ( -2.818 -2.333 -2.260) 4.300 1.631 ( -0.205 -3.067 -2.791) 4.152 1.676 ( 0.448 -0.342 1.487) 1.590 1.704 ( -1.402 1.235 -1.334) 2.295 1.720 ( -0.734 -3.010 -0.221) 3.106 1.792 ( -3.276 -0.009 -1.550) 3.625 1.818 ( -4.489 -0.382 1.573) 4.772 1.894 ( 1.133 -1.283 0.106) 1.715 1.940 ( -2.110 -0.049 2.501) 3.273 1.979 ( 0.009 -6.308 2.408) 6.753 2.011 ( -2.725 -2.087 1.113) 3.608 2.015 ( 0.904 -3.345 -0.560) 3.510 2.092 ( 0.984 2.942 0.570) 3.154 2.119 ( 1.819 -2.932 0.458) 3.480 2.143 ( -2.321 -1.941 0.891) 3.154 2.209 ( -0.525 0.796 -0.753) 1.215 2.244 ( 0.578 0.807 -0.209) 1.015 2.285 ( 1.919 -2.709 0.443) 3.349 2.307 ( 0.224 -3.434 -0.165) 3.445 2.352 ( -0.804 -4.830 -2.387) 5.448 2.382 ( 0.935 -5.043 -1.660) 5.391 2.413 ( 0.549 2.860 -2.332) 3.731 2.444 ( -1.943 -0.633 1.656) 2.630 2.490 ( 1.306 4.075 -1.545) 4.549 2.503 ( 0.635 1.002 -2.742) 2.988 2.550 ( -0.951 3.531 0.871) 3.759 2.578 ( 1.477 -2.938 1.555) 3.637 2.606 ( -0.836 1.178 -1.346) 1.974 2.652 ( -1.762 1.649 2.533) 3.499 2.731 ( 2.729 2.534 -0.856) 3.821 2.778 ( -1.805 1.283 4.078) 4.640 2.825 ( 0.965 -2.666 -2.991) 4.121 2.841 ( -2.211 -2.009 0.670) 3.061 2.905 ( 0.564 -2.315 1.601) 2.871 2.944 ( 3.540 -0.583 -0.238) 3.596 2.970 ( 2.561 1.020 0.942) 2.913 3.007 ( -2.867 -1.569 -0.578) 3.319 3.039 ( -0.058 0.509 1.089) 1.203 3.076 ( -2.035 -0.970 -1.720) 2.835 3.108 ( -0.487 4.001 0.931) 4.136 3.165 ( 0.961 1.674 -0.463) 1.985 3.222 ( -1.312 1.885 4.569) 5.113 3.248 ( -0.187 -0.393 -1.246) 1.320 3.267 ( -1.728 -0.881 -0.852) 2.118 3.299 ( -1.324 2.112 -1.184) 2.759 3.326 ( -0.909 1.634 -2.568) 3.177 3.362 ( -4.330 3.819 0.316) 5.782 3.412 ( -0.773 2.268 -1.195) 2.678 3.450 ( 1.484 1.744 1.198) 2.584 3.519 ( 1.798 0.501 -0.181) 1.875 3.556 ( -1.753 4.374 -3.023) 5.599 3.588 ( 2.639 0.974 4.765) 5.534 3.644 ( 3.072 -1.795 1.460) 3.846 3.731 ( 3.322 -1.431 0.045) 3.618 3.763 ( -1.206 1.909 0.225) 2.269 3.783 ( -0.093 -1.302 0.212) 1.322 3.799 ( -1.561 0.809 1.491) 2.305 3.821 ( 1.902 -3.470 -0.759) 4.029 3.862 ( 1.094 -6.989 1.610) 7.255 3.917 ( 0.247 0.502 1.046) 1.187 3.938 ( -2.101 -1.723 -2.671) 3.810 3.992 ( 2.103 0.182 -0.355) 2.141 4.012 ( 2.134 -0.304 -1.900) 2.873 4.080 ( -0.740 -2.110 -2.134) 3.091 4.126 ( 1.047 0.106 0.846) 1.350 4.151 ( 2.360 2.712 -0.166) 3.599 4.197 ( 2.160 0.825 2.043) 3.086 4.304 ( -0.715 1.907 0.123) 2.040 4.328 ( 1.036 -0.762 0.267) 1.313 4.405 ( 0.712 -2.407 1.410) 2.879 4.439 ( -1.319 1.816 -3.065) 3.799 4.473 ( -1.240 -0.167 -1.477) 1.936 4.517 ( -2.638 2.507 0.720) 3.710 4.560 ( -3.250 -0.288 -0.791) 3.357 4.673 ( 2.237 1.741 0.915) 2.978 4.743 ( -2.512 0.508 1.729) 3.092 4.841 ( 1.734 -1.881 -0.220) 2.568 4.949 ( -0.196 -4.560 -0.505) 4.592 5.047 ( 4.415 -5.314 -0.034) 6.909 6.144 ( 0.135 1.030 -0.566) 1.182 6.179 ( 1.218 -0.378 1.839) 2.238 6.289 ( -0.429 4.383 -1.344) 4.604 6.307 ( -2.425 3.699 0.154) 4.425 6.449 ( 0.094 0.494 0.508) 0.714 6.512 ( 0.051 -1.656 0.725) 1.809 6.597 ( -0.406 2.545 0.583) 2.642 6.719 ( 1.020 1.430 0.015) 1.757 6.767 ( 0.476 0.767 -0.074) 0.905 6.841 ( -2.086 4.277 -0.071) 4.759 6.910 ( -0.049 -0.482 -1.034) 1.142 6.934 ( -1.977 0.269 -0.396) 2.034 7.048 ( -2.850 5.410 1.103) 6.213 7.100 ( 7.296 0.847 -0.304) 7.352 7.208 ( 0.084 -0.451 -2.093) 2.142 7.400 ( -1.230 0.407 -8.319) 8.419 7.479 ( -0.121 1.850 5.148) 5.471 7.736 ( 0.330 -10.197 3.414) 10.758 7.979 ( -3.428 -2.134 -0.699) 4.098 8.006 ( 0.406 0.274 -0.556) 0.741 8.015 ( -0.105 0.488 -0.305) 0.585 8.160 ( 0.285 -7.565 -1.147) 7.657 8.354 ( 1.566 -0.285 1.909) 2.485 8.372 ( 0.168 -0.488 0.204) 0.555 ======================= Grid point 7 (6/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 0.000 5.488 -0.000) 5.488 0.639 ( -0.000 5.792 -0.000) 5.792 0.674 ( 0.000 6.177 0.000) 6.177 0.765 ( 0.000 14.054 0.000) 14.054 0.774 ( -0.000 5.842 -0.000) 5.842 0.900 ( 0.000 -1.700 0.000) 1.700 1.016 ( 0.000 -3.247 0.000) 3.247 1.090 ( -0.000 -0.457 0.000) 0.457 1.092 ( 0.000 3.753 -0.000) 3.753 1.185 ( 0.000 1.456 -0.000) 1.456 1.257 ( 0.000 3.992 0.000) 3.992 1.279 ( 0.000 -1.609 0.000) 1.609 1.353 ( 0.000 7.673 0.000) 7.673 1.398 ( 0.000 0.924 -0.000) 0.924 1.416 ( 0.000 0.808 -0.000) 0.808 1.437 ( 0.000 0.870 0.000) 0.870 1.561 ( 0.000 -8.168 0.000) 8.168 1.580 ( 0.000 -0.502 0.000) 0.502 1.617 ( 0.000 -3.801 -0.000) 3.801 1.633 ( 0.000 -2.895 0.000) 2.895 1.681 ( 0.000 1.428 -0.000) 1.428 1.698 ( 0.000 -1.701 0.000) 1.701 1.735 ( 0.000 0.724 0.000) 0.724 1.808 ( 0.000 -2.078 0.000) 2.078 1.894 ( 0.000 -1.101 -0.000) 1.101 1.967 ( -0.000 3.227 0.000) 3.227 1.969 ( 0.000 0.149 -0.000) 0.149 1.998 ( 0.000 -5.622 -0.000) 5.622 2.014 ( 0.000 -4.897 0.000) 4.897 2.083 ( 0.000 -1.751 0.000) 1.751 2.129 ( 0.000 -0.176 -0.000) 0.176 2.146 ( 0.000 -3.853 0.000) 3.853 2.241 ( 0.000 0.195 0.000) 0.195 2.247 ( 0.000 -1.415 -0.000) 1.415 2.263 ( -0.000 -2.068 -0.000) 2.068 2.317 ( 0.000 -2.378 0.000) 2.378 2.337 ( 0.000 -1.124 0.000) 1.124 2.349 ( -0.000 -5.351 -0.000) 5.351 2.405 ( 0.000 3.221 0.000) 3.221 2.458 ( 0.000 -2.681 -0.000) 2.681 2.501 ( 0.000 2.065 0.000) 2.065 2.521 ( 0.000 -3.780 -0.000) 3.780 2.541 ( 0.000 5.638 -0.000) 5.638 2.579 ( 0.000 0.077 0.000) 0.077 2.601 ( 0.000 0.186 -0.000) 0.186 2.635 ( 0.000 1.788 0.000) 1.788 2.754 ( 0.000 -2.631 0.000) 2.631 2.795 ( 0.000 1.728 -0.000) 1.728 2.805 ( -0.000 -2.213 0.000) 2.213 2.812 ( 0.000 4.060 0.000) 4.060 2.943 ( -0.000 -1.043 -0.000) 1.043 2.951 ( 0.000 -0.344 0.000) 0.344 2.984 ( 0.000 1.296 -0.000) 1.296 3.001 ( 0.000 0.643 -0.000) 0.643 3.015 ( 0.000 -1.781 0.000) 1.781 3.094 ( 0.000 4.118 0.000) 4.118 3.121 ( 0.000 -0.891 0.000) 0.891 3.187 ( 0.000 -1.530 0.000) 1.530 3.194 ( 0.000 2.860 0.000) 2.860 3.247 ( 0.000 2.899 0.000) 2.899 3.253 ( 0.000 -1.229 -0.000) 1.229 3.287 ( 0.000 2.721 0.000) 2.721 3.288 ( -0.000 4.158 -0.000) 4.158 3.296 ( 0.000 3.356 0.000) 3.356 3.396 ( 0.000 0.943 0.000) 0.943 3.481 ( -0.000 4.846 -0.000) 4.846 3.493 ( 0.000 2.431 0.000) 2.431 3.556 ( 0.000 4.171 0.000) 4.171 3.643 ( 0.000 -4.107 -0.000) 4.107 3.713 ( 0.000 1.269 0.000) 1.269 3.757 ( 0.000 -1.872 0.000) 1.872 3.763 ( 0.000 -0.630 0.000) 0.630 3.771 ( 0.000 -0.368 -0.000) 0.368 3.785 ( 0.000 0.307 0.000) 0.307 3.841 ( 0.000 -6.390 0.000) 6.390 3.866 ( 0.000 -5.943 -0.000) 5.943 3.891 ( 0.000 -6.901 -0.000) 6.901 3.965 ( 0.000 3.646 0.000) 3.646 3.966 ( -0.000 -1.584 -0.000) 1.584 4.048 ( 0.000 -0.848 0.000) 0.848 4.057 ( 0.000 -0.525 0.000) 0.525 4.142 ( -0.000 1.975 -0.000) 1.975 4.143 ( 0.000 0.796 0.000) 0.796 4.249 ( 0.000 6.553 0.000) 6.553 4.359 ( -0.000 -2.626 -0.000) 2.626 4.367 ( 0.000 -2.409 0.000) 2.409 4.385 ( 0.000 0.475 0.000) 0.475 4.419 ( 0.000 1.436 0.000) 1.436 4.458 ( -0.000 1.125 -0.000) 1.125 4.466 ( 0.000 -0.073 0.000) 0.073 4.494 ( -0.000 -0.447 -0.000) 0.447 4.688 ( 0.000 5.864 0.000) 5.864 4.739 ( 0.000 -2.127 0.000) 2.127 4.864 ( 0.000 -1.852 -0.000) 1.852 4.941 ( 0.000 -4.253 0.000) 4.253 5.088 ( 0.000 -5.685 0.000) 5.685 6.144 ( 0.000 1.144 -0.000) 1.144 6.204 ( 0.000 -0.871 0.000) 0.871 6.260 ( 0.000 5.059 -0.000) 5.059 6.297 ( 0.000 3.022 -0.000) 3.022 6.454 ( 0.000 0.692 0.000) 0.692 6.515 ( 0.000 -1.507 0.000) 1.507 6.595 ( 0.000 2.572 0.000) 2.572 6.731 ( 0.000 2.051 -0.000) 2.051 6.774 ( 0.000 1.499 0.000) 1.499 6.824 ( 0.000 5.928 -0.000) 5.928 6.898 ( -0.000 -1.005 0.000) 1.005 6.905 ( 0.000 2.047 -0.000) 2.047 7.023 ( 0.000 3.059 0.000) 3.059 7.177 ( 0.000 1.037 -0.000) 1.037 7.262 ( 0.000 3.348 0.000) 3.348 7.295 ( 0.000 -4.488 -0.000) 4.488 7.515 ( 0.000 1.258 0.000) 1.258 7.746 ( 0.000 -10.122 -0.000) 10.122 7.935 ( 0.000 -2.171 -0.000) 2.171 8.011 ( 0.000 -0.159 0.000) 0.159 8.014 ( 0.000 0.672 0.000) 0.672 8.158 ( 0.000 -8.222 0.000) 8.222 8.373 ( 0.000 0.394 0.000) 0.394 8.375 ( 0.000 -0.479 0.000) 0.479 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.000 11.342 0.000) 11.342 0.723 ( 0.000 14.450 0.000) 14.450 0.833 ( 0.000 4.646 0.000) 4.646 0.930 ( 0.000 7.804 0.000) 7.804 0.980 ( 0.000 3.458 0.000) 3.458 0.986 ( 0.000 -3.480 0.000) 3.480 1.080 ( 0.000 5.057 0.000) 5.057 1.084 ( 0.000 4.060 0.000) 4.060 1.142 ( 0.000 -2.351 0.000) 2.351 1.212 ( 0.000 6.812 0.000) 6.812 1.246 ( 0.000 0.744 0.000) 0.744 1.295 ( 0.000 3.422 0.000) 3.422 1.373 ( 0.000 0.367 0.000) 0.367 1.381 ( 0.000 -1.378 0.000) 1.378 1.402 ( 0.000 -4.602 0.000) 4.602 1.458 ( 0.000 -5.346 0.000) 5.346 1.464 ( 0.000 -2.174 0.000) 2.174 1.494 ( 0.000 6.386 0.000) 6.386 1.618 ( 0.000 -3.713 0.000) 3.713 1.677 ( 0.000 -2.684 0.000) 2.684 1.690 ( 0.000 -7.015 0.000) 7.015 1.713 ( 0.000 1.314 0.000) 1.314 1.783 ( 0.000 -0.750 0.000) 0.750 1.816 ( 0.000 1.128 0.000) 1.128 1.858 ( 0.000 -1.411 0.000) 1.411 1.899 ( 0.000 0.208 0.000) 0.208 1.904 ( 0.000 -2.089 0.000) 2.089 1.966 ( 0.000 -0.832 0.000) 0.832 2.007 ( 0.000 -2.288 0.000) 2.288 2.008 ( 0.000 -4.724 0.000) 4.724 2.140 ( 0.000 -4.898 0.000) 4.898 2.150 ( 0.000 -2.604 0.000) 2.604 2.177 ( 0.000 -4.129 0.000) 4.129 2.210 ( 0.000 3.241 0.000) 3.241 2.227 ( 0.000 0.413 0.000) 0.413 2.269 ( 0.000 -0.748 0.000) 0.748 2.303 ( 0.000 1.050 0.000) 1.050 2.328 ( 0.000 2.830 0.000) 2.830 2.393 ( 0.000 -3.559 0.000) 3.559 2.475 ( 0.000 -2.858 0.000) 2.858 2.496 ( 0.000 -0.344 0.000) 0.344 2.531 ( 0.000 -0.554 0.000) 0.554 2.588 ( 0.000 3.147 0.000) 3.147 2.601 ( 0.000 4.815 0.000) 4.815 2.641 ( 0.000 1.189 0.000) 1.189 2.701 ( 0.000 2.684 0.000) 2.684 2.757 ( 0.000 0.735 0.000) 0.735 2.780 ( 0.000 -2.543 0.000) 2.543 2.815 ( 0.000 -0.888 0.000) 0.888 2.833 ( 0.000 -1.053 0.000) 1.053 2.869 ( 0.000 2.126 0.000) 2.126 2.886 ( 0.000 2.673 0.000) 2.673 2.985 ( 0.000 3.510 0.000) 3.510 2.997 ( 0.000 -1.860 0.000) 1.860 3.035 ( 0.000 -6.662 0.000) 6.662 3.050 ( 0.000 -0.159 0.000) 0.159 3.122 ( 0.000 -1.866 0.000) 1.866 3.137 ( 0.000 0.110 0.000) 0.110 3.217 ( 0.000 -1.223 0.000) 1.223 3.263 ( 0.000 1.721 0.000) 1.721 3.339 ( 0.000 0.100 0.000) 0.100 3.379 ( 0.000 4.313 0.000) 4.313 3.405 ( 0.000 4.867 0.000) 4.867 3.420 ( 0.000 -0.426 0.000) 0.426 3.465 ( 0.000 0.873 0.000) 0.873 3.493 ( 0.000 -0.254 0.000) 0.254 3.498 ( 0.000 1.948 0.000) 1.948 3.541 ( 0.000 2.410 0.000) 2.410 3.596 ( 0.000 0.046 0.000) 0.046 3.655 ( 0.000 -6.073 0.000) 6.073 3.683 ( 0.000 1.825 0.000) 1.825 3.734 ( 0.000 -2.984 0.000) 2.984 3.742 ( 0.000 0.864 0.000) 0.864 3.761 ( 0.000 -1.271 0.000) 1.271 3.845 ( 0.000 3.031 0.000) 3.031 3.872 ( 0.000 -1.408 0.000) 1.408 3.903 ( 0.000 2.413 0.000) 2.413 3.943 ( 0.000 -1.967 0.000) 1.967 3.962 ( 0.000 0.841 0.000) 0.841 4.025 ( 0.000 0.541 0.000) 0.541 4.060 ( 0.000 1.200 0.000) 1.200 4.108 ( 0.000 -0.464 0.000) 0.464 4.152 ( 0.000 -0.786 0.000) 0.786 4.174 ( 0.000 2.657 0.000) 2.657 4.274 ( 0.000 0.438 0.000) 0.438 4.294 ( 0.000 -3.932 0.000) 3.932 4.398 ( 0.000 -1.328 0.000) 1.328 4.420 ( 0.000 -3.215 0.000) 3.215 4.522 ( 0.000 -3.076 0.000) 3.076 4.527 ( 0.000 -2.135 0.000) 2.135 4.607 ( 0.000 5.332 0.000) 5.332 4.676 ( 0.000 5.495 0.000) 5.495 4.781 ( 0.000 -0.460 0.000) 0.460 4.857 ( 0.000 -4.858 0.000) 4.858 4.894 ( 0.000 1.298 0.000) 1.298 4.905 ( 0.000 -0.724 0.000) 0.724 6.163 ( 0.000 1.041 0.000) 1.041 6.174 ( 0.000 0.922 0.000) 0.922 6.383 ( 0.000 3.433 0.000) 3.433 6.404 ( 0.000 1.731 0.000) 1.731 6.463 ( 0.000 0.613 0.000) 0.613 6.472 ( 0.000 -0.986 0.000) 0.986 6.664 ( 0.000 3.063 0.000) 3.063 6.714 ( 0.000 -0.040 0.000) 0.040 6.757 ( 0.000 0.482 0.000) 0.482 6.881 ( 0.000 -0.973 0.000) 0.973 6.913 ( 0.000 -0.604 0.000) 0.604 6.969 ( 0.000 0.808 0.000) 0.808 7.072 ( 0.000 3.640 0.000) 3.640 7.087 ( 0.000 0.407 0.000) 0.407 7.278 ( 0.000 3.615 0.000) 3.615 7.418 ( 0.000 -2.612 0.000) 2.612 7.508 ( 0.000 0.274 0.000) 0.274 7.551 ( 0.000 -6.708 0.000) 6.708 7.917 ( 0.000 -3.658 0.000) 3.658 7.985 ( 0.000 -2.673 0.000) 2.673 8.030 ( 0.000 1.013 0.000) 1.013 8.096 ( 0.000 -2.384 0.000) 2.384 8.314 ( 0.000 0.713 0.000) 0.713 8.354 ( 0.000 -0.909 0.000) 0.909 ======================= Grid point 11 (8/40) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 5.689 9.070 4.425) 11.585 0.733 ( -0.368 10.263 3.759) 10.936 0.835 ( 2.450 4.250 -4.057) 6.365 0.908 ( -1.789 5.737 -0.179) 6.012 0.962 ( -1.678 5.068 -2.679) 5.973 1.017 ( -2.000 2.734 1.100) 3.562 1.072 ( 2.331 3.353 2.156) 4.618 1.098 ( -0.230 -1.416 -1.278) 1.921 1.130 ( 0.476 1.593 -2.370) 2.894 1.188 ( -3.105 3.622 1.776) 5.090 1.201 ( -0.777 3.623 3.036) 4.791 1.314 ( -1.527 -0.313 1.770) 2.359 1.373 ( 1.189 -2.235 -3.371) 4.216 1.391 ( 2.883 -2.675 -1.967) 4.397 1.408 ( 1.134 -2.431 0.229) 2.692 1.450 ( 1.156 -2.314 -0.462) 2.627 1.480 ( -0.570 -2.512 1.066) 2.788 1.511 ( 0.557 5.259 0.449) 5.307 1.630 ( -0.492 0.611 -1.501) 1.694 1.648 ( -2.384 -3.133 0.762) 4.010 1.693 ( 1.378 -4.439 -0.462) 4.671 1.714 ( -0.775 -2.171 -0.260) 2.320 1.773 ( -0.697 0.530 -1.307) 1.573 1.789 ( -2.171 0.668 0.917) 2.450 1.839 ( -1.659 -2.370 0.268) 2.905 1.862 ( -0.880 -4.508 0.157) 4.596 1.905 ( 0.387 1.668 -0.931) 1.949 1.973 ( -1.239 -0.987 0.805) 1.777 1.994 ( -1.116 -2.220 0.559) 2.547 2.008 ( -0.353 -3.440 1.628) 3.822 2.097 ( -1.907 -3.901 -0.450) 4.366 2.163 ( -0.723 -2.559 -1.231) 2.930 2.171 ( 0.932 -0.258 -2.096) 2.309 2.220 ( 1.212 1.019 0.829) 1.787 2.245 ( -0.278 -1.130 2.042) 2.350 2.289 ( 1.226 -0.122 1.852) 2.225 2.309 ( 1.423 1.268 -0.361) 1.940 2.342 ( 1.491 0.952 -0.270) 1.790 2.399 ( -1.105 -1.486 -0.545) 1.930 2.484 ( 0.268 1.063 -1.248) 1.661 2.497 ( -0.339 -1.931 -1.050) 2.224 2.526 ( -1.897 0.840 2.516) 3.261 2.557 ( 1.182 2.658 -4.484) 5.345 2.583 ( 0.727 -2.339 0.600) 2.522 2.643 ( -0.898 0.721 -0.538) 1.271 2.675 ( -1.122 5.571 -1.204) 5.809 2.751 ( -4.266 -1.677 0.601) 4.623 2.783 ( 2.311 0.463 -0.139) 2.361 2.814 ( 1.512 0.815 1.003) 1.989 2.853 ( -0.362 -0.199 3.874) 3.896 2.886 ( 2.008 0.578 -1.140) 2.380 2.920 ( 2.532 -0.561 0.293) 2.610 2.966 ( -0.097 -2.387 0.407) 2.424 3.011 ( 2.561 2.323 -1.627) 3.821 3.039 ( -0.516 -0.627 -0.581) 0.998 3.073 ( -0.350 1.196 2.625) 2.906 3.155 ( 1.207 -3.927 0.232) 4.115 3.180 ( 2.762 0.839 2.147) 3.597 3.210 ( -0.073 -0.046 0.590) 0.597 3.255 ( -2.611 1.844 -2.737) 4.208 3.279 ( -1.183 0.337 0.627) 1.381 3.345 ( -2.121 1.196 -2.690) 3.628 3.376 ( 0.009 4.101 -1.193) 4.271 3.411 ( -0.091 1.481 -1.363) 2.015 3.453 ( -2.293 -0.679 0.151) 2.396 3.484 ( -0.387 -0.880 2.455) 2.637 3.511 ( -2.295 1.955 1.524) 3.378 3.579 ( 0.065 -4.349 1.683) 4.664 3.633 ( 2.435 1.985 -0.948) 3.282 3.663 ( -0.934 3.114 -1.719) 3.678 3.680 ( 2.439 -0.878 2.948) 3.925 3.705 ( 1.764 -2.960 0.038) 3.446 3.750 ( 2.165 -2.191 -1.471) 3.414 3.772 ( 0.955 -1.878 -2.147) 3.008 3.833 ( -3.176 2.951 1.782) 4.688 3.864 ( -2.543 0.425 1.074) 2.793 3.902 ( -1.967 3.820 0.881) 4.386 3.937 ( 0.874 -1.763 -0.856) 2.146 3.985 ( 0.432 -0.921 0.099) 1.022 4.012 ( 0.781 1.957 -1.159) 2.405 4.044 ( 0.877 -1.252 -1.822) 2.378 4.135 ( 1.318 0.809 0.421) 1.603 4.152 ( 1.066 -1.447 -1.661) 2.447 4.217 ( 1.744 -0.610 3.890) 4.307 4.287 ( 1.523 -2.477 0.455) 2.943 4.316 ( 1.931 1.706 -0.597) 2.645 4.373 ( -0.975 -2.866 -0.331) 3.045 4.440 ( 0.606 -0.113 -0.461) 0.770 4.495 ( -1.013 -2.274 -1.320) 2.818 4.562 ( -1.780 5.545 -0.695) 5.865 4.594 ( 1.407 -0.067 -0.237) 1.428 4.647 ( -0.839 2.095 -0.042) 2.257 4.794 ( 0.159 -2.197 0.481) 2.255 4.831 ( -2.953 3.360 1.455) 4.704 4.853 ( -0.312 -4.093 -0.148) 4.108 4.964 ( 2.504 -2.759 -0.066) 3.726 6.171 ( 0.526 1.178 -0.302) 1.325 6.184 ( 0.620 0.545 1.044) 1.331 6.362 ( -1.053 2.182 -0.616) 2.500 6.372 ( -1.783 1.883 -2.287) 3.458 6.468 ( 0.456 1.162 1.289) 1.795 6.488 ( 0.178 -0.346 1.268) 1.327 6.665 ( -0.127 3.528 0.725) 3.604 6.752 ( 2.522 1.014 0.338) 2.739 6.788 ( 2.875 1.178 -0.640) 3.172 6.886 ( 0.976 -1.153 -0.746) 1.685 6.908 ( -0.451 1.446 0.137) 1.520 6.955 ( -0.979 2.117 -0.477) 2.381 7.098 ( 0.090 -1.099 3.295) 3.474 7.120 ( 3.771 0.656 0.325) 3.841 7.213 ( -3.841 1.913 -3.786) 5.722 7.364 ( -4.192 -3.530 -1.549) 5.695 7.530 ( -0.201 -1.273 6.745) 6.867 7.579 ( 1.927 -0.860 -1.339) 2.499 7.894 ( -1.896 -4.123 -0.285) 4.547 7.961 ( -1.041 -4.362 -3.279) 5.556 8.031 ( 0.067 0.930 -0.033) 0.933 8.064 ( -0.958 -1.182 -1.729) 2.303 8.347 ( 1.543 -0.254 1.443) 2.127 8.359 ( 0.317 -0.659 0.331) 0.802 ======================= Grid point 12 (9/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 0.000 6.781 -0.000) 6.781 0.780 ( 0.000 6.192 0.000) 6.192 0.829 ( 0.000 6.361 -0.000) 6.361 0.881 ( 0.000 3.894 0.000) 3.894 0.960 ( -0.000 -2.427 0.000) 2.427 0.986 ( -0.000 10.416 0.000) 10.416 1.018 ( 0.000 7.520 -0.000) 7.520 1.083 ( 0.000 0.335 -0.000) 0.335 1.155 ( 0.000 2.077 0.000) 2.077 1.177 ( 0.000 -1.755 0.000) 1.755 1.256 ( 0.000 -0.096 -0.000) 0.096 1.293 ( 0.000 -2.201 -0.000) 2.201 1.381 ( 0.000 -2.882 -0.000) 2.882 1.417 ( 0.000 -1.042 -0.000) 1.042 1.433 ( -0.000 -2.228 0.000) 2.228 1.454 ( 0.000 3.074 -0.000) 3.074 1.481 ( 0.000 -1.376 -0.000) 1.376 1.498 ( -0.000 -5.593 0.000) 5.593 1.601 ( 0.000 3.106 -0.000) 3.106 1.616 ( 0.000 3.109 0.000) 3.109 1.690 ( 0.000 -1.246 0.000) 1.246 1.708 ( 0.000 -5.741 0.000) 5.741 1.771 ( 0.000 4.226 0.000) 4.226 1.790 ( 0.000 -2.635 -0.000) 2.635 1.827 ( 0.000 0.493 0.000) 0.493 1.850 ( 0.000 -5.973 -0.000) 5.973 1.915 ( 0.000 0.176 0.000) 0.176 1.955 ( 0.000 -0.361 0.000) 0.361 1.971 ( 0.000 -3.945 -0.000) 3.945 1.989 ( -0.000 -4.468 0.000) 4.468 2.087 ( 0.000 -2.507 0.000) 2.507 2.153 ( 0.000 -0.154 -0.000) 0.154 2.194 ( 0.000 -1.032 0.000) 1.032 2.234 ( -0.000 -2.142 0.000) 2.142 2.279 ( -0.000 3.638 -0.000) 3.638 2.293 ( -0.000 0.124 -0.000) 0.124 2.296 ( 0.000 -1.087 0.000) 1.087 2.343 ( 0.000 1.366 0.000) 1.366 2.387 ( 0.000 -1.904 0.000) 1.904 2.451 ( 0.000 -0.113 -0.000) 0.113 2.492 ( 0.000 4.413 0.000) 4.413 2.552 ( 0.000 -0.953 0.000) 0.953 2.565 ( -0.000 -1.136 -0.000) 1.136 2.601 ( 0.000 -3.083 -0.000) 3.083 2.624 ( 0.000 0.932 -0.000) 0.932 2.660 ( 0.000 7.870 0.000) 7.870 2.689 ( 0.000 -1.227 -0.000) 1.227 2.805 ( 0.000 -0.697 0.000) 0.697 2.840 ( 0.000 3.864 -0.000) 3.864 2.882 ( 0.000 -1.636 0.000) 1.636 2.893 ( 0.000 -2.901 -0.000) 2.901 2.965 ( 0.000 -3.329 -0.000) 3.329 2.981 ( 0.000 3.811 0.000) 3.811 3.012 ( -0.000 -0.010 0.000) 0.010 3.027 ( 0.000 2.108 0.000) 2.108 3.112 ( 0.000 0.474 0.000) 0.474 3.132 ( 0.000 -1.718 -0.000) 1.718 3.174 ( 0.000 -1.164 0.000) 1.164 3.207 ( 0.000 0.825 0.000) 0.825 3.265 ( 0.000 -0.081 -0.000) 0.081 3.281 ( 0.000 3.488 -0.000) 3.488 3.343 ( 0.000 1.251 -0.000) 1.251 3.344 ( -0.000 1.252 0.000) 1.252 3.386 ( 0.000 3.097 -0.000) 3.097 3.423 ( -0.000 -0.088 0.000) 0.088 3.493 ( 0.769 -2.127 -2.527) 3.391 3.493 ( -0.769 -2.118 2.527) 3.386 3.579 ( 0.000 -3.969 0.000) 3.969 3.626 ( 0.000 2.912 -0.000) 2.912 3.675 ( 0.000 -4.583 0.000) 4.583 3.733 ( 0.000 0.120 -0.000) 0.120 3.744 ( 0.000 -0.662 0.000) 0.662 3.759 ( -0.000 -2.875 -0.000) 2.875 3.787 ( 0.000 3.186 0.000) 3.186 3.806 ( 0.000 1.795 -0.000) 1.795 3.817 ( -0.000 2.751 0.000) 2.751 3.880 ( 0.000 3.495 -0.000) 3.495 3.920 ( 0.000 -1.838 -0.000) 1.838 4.009 ( 0.000 -2.197 -0.000) 2.197 4.030 ( 0.000 -1.207 -0.000) 1.207 4.037 ( 0.000 2.917 -0.000) 2.917 4.147 ( 0.000 0.005 -0.000) 0.005 4.160 ( 0.000 1.015 0.000) 1.015 4.272 ( 0.000 -5.643 -0.000) 5.643 4.301 ( 0.000 -1.970 0.000) 1.970 4.323 ( 0.000 -0.339 0.000) 0.339 4.367 ( 0.000 -1.355 -0.000) 1.355 4.441 ( 0.000 -2.323 0.000) 2.323 4.498 ( 0.000 3.350 -0.000) 3.350 4.536 ( -0.000 4.998 0.000) 4.998 4.554 ( 0.000 7.157 0.000) 7.157 4.674 ( 0.000 -2.879 0.000) 2.879 4.792 ( 0.000 -4.437 -0.000) 4.437 4.809 ( 0.000 4.816 0.000) 4.816 4.850 ( 0.000 -4.525 0.000) 4.525 4.989 ( 0.000 -3.756 0.000) 3.756 6.174 ( 0.000 1.399 0.000) 1.399 6.198 ( 0.000 0.026 0.000) 0.026 6.341 ( 0.000 2.278 -0.000) 2.278 6.349 ( 0.000 1.567 -0.000) 1.567 6.479 ( 0.000 1.297 0.000) 1.297 6.494 ( 0.000 -0.260 0.000) 0.260 6.667 ( 0.000 3.953 0.000) 3.953 6.779 ( 0.000 1.060 -0.000) 1.060 6.823 ( 0.000 2.619 0.000) 2.619 6.890 ( 0.000 2.379 0.000) 2.379 6.912 ( 0.000 0.871 -0.000) 0.871 6.945 ( 0.000 2.020 0.000) 2.020 7.092 ( 0.000 2.564 0.000) 2.564 7.157 ( 0.000 -2.890 -0.000) 2.890 7.198 ( 0.000 -3.404 0.000) 3.404 7.283 ( -0.000 -4.067 -0.000) 4.067 7.575 ( -0.000 3.561 0.000) 3.561 7.577 ( 0.000 -2.142 -0.000) 2.142 7.869 ( 0.000 -3.347 0.000) 3.347 7.932 ( 0.000 -7.231 -0.000) 7.231 8.031 ( 0.000 0.829 0.000) 0.829 8.051 ( 0.000 -0.732 0.000) 0.732 8.364 ( 0.000 -0.437 0.000) 0.437 8.368 ( 0.000 -0.503 -0.000) 0.503 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 0.000 -8.406 0.000) 8.406 0.793 ( 0.000 8.406 0.000) 8.406 0.930 ( 0.000 -1.439 0.000) 1.439 0.930 ( 0.000 1.439 0.000) 1.439 1.030 ( 0.000 -7.807 0.000) 7.807 1.030 ( 0.000 7.807 0.000) 7.807 1.108 ( 0.000 -3.709 0.000) 3.709 1.108 ( 0.000 3.709 0.000) 3.709 1.241 ( 0.000 -7.271 0.000) 7.271 1.241 ( 0.000 7.271 0.000) 7.271 1.286 ( 0.000 -0.148 0.000) 0.148 1.286 ( 0.000 0.148 0.000) 0.148 1.303 ( 0.000 -1.169 0.000) 1.169 1.303 ( 0.000 1.169 0.000) 1.169 1.393 ( 0.000 -0.168 0.000) 0.168 1.393 ( 0.000 0.168 0.000) 0.168 1.496 ( 0.000 -5.703 0.000) 5.703 1.496 ( 0.000 5.703 0.000) 5.703 1.620 ( 0.000 -0.861 0.000) 0.861 1.620 ( 0.000 0.861 0.000) 0.861 1.675 ( 0.000 -3.349 0.000) 3.349 1.675 ( 0.000 3.349 0.000) 3.349 1.800 ( 0.000 -3.673 0.000) 3.673 1.800 ( 0.000 3.673 0.000) 3.673 1.883 ( 0.000 -1.631 0.000) 1.631 1.883 ( 0.000 1.631 0.000) 1.631 1.916 ( 0.000 -2.247 0.000) 2.247 1.916 ( 0.000 2.247 0.000) 2.247 1.969 ( 0.000 -0.598 0.000) 0.598 1.969 ( 0.000 0.598 0.000) 0.598 2.104 ( 0.000 -1.284 0.000) 1.284 2.104 ( 0.000 1.284 0.000) 1.284 2.178 ( 0.000 -4.843 0.000) 4.843 2.178 ( 0.000 4.843 0.000) 4.843 2.258 ( 0.000 -0.775 0.000) 0.775 2.258 ( 0.000 0.775 0.000) 0.775 2.310 ( 0.000 -1.721 0.000) 1.721 2.310 ( 0.000 1.721 0.000) 1.721 2.427 ( 0.000 -3.428 0.000) 3.428 2.427 ( 0.000 3.428 0.000) 3.428 2.499 ( 0.000 -0.813 0.000) 0.813 2.499 ( 0.000 0.813 0.000) 0.813 2.641 ( 0.000 -1.882 0.000) 1.882 2.641 ( 0.000 1.882 0.000) 1.882 2.724 ( 0.000 -1.397 0.000) 1.397 2.724 ( 0.000 1.397 0.000) 1.397 2.758 ( 0.000 -2.330 0.000) 2.330 2.758 ( 0.000 2.330 0.000) 2.330 2.839 ( 0.000 -4.397 0.000) 4.397 2.839 ( 0.000 4.397 0.000) 4.397 2.877 ( 0.000 -0.209 0.000) 0.209 2.877 ( 0.000 0.209 0.000) 0.209 2.933 ( 0.000 -0.627 0.000) 0.627 2.933 ( 0.000 0.627 0.000) 0.627 3.034 ( 0.000 -0.522 0.000) 0.522 3.034 ( 0.000 0.522 0.000) 0.522 3.145 ( 0.000 -0.372 0.000) 0.372 3.145 ( 0.000 0.372 0.000) 0.372 3.233 ( 0.000 -4.487 0.000) 4.487 3.233 ( 0.000 4.487 0.000) 4.487 3.364 ( 0.000 -4.160 0.000) 4.160 3.364 ( 0.000 4.160 0.000) 4.160 3.460 ( 0.000 -2.244 0.000) 2.244 3.460 ( 0.000 2.244 0.000) 2.244 3.501 ( 0.000 -2.078 0.000) 2.078 3.501 ( 0.000 2.078 0.000) 2.078 3.522 ( 0.000 -3.900 0.000) 3.900 3.522 ( 0.000 3.900 0.000) 3.900 3.577 ( 0.000 -0.511 0.000) 0.511 3.577 ( 0.000 0.511 0.000) 0.511 3.716 ( 0.000 -1.364 0.000) 1.364 3.716 ( 0.000 1.364 0.000) 1.364 3.766 ( 0.000 -3.107 0.000) 3.107 3.766 ( 0.000 3.107 0.000) 3.107 3.864 ( 0.000 -2.595 0.000) 2.595 3.864 ( 0.000 2.595 0.000) 2.595 3.912 ( 0.000 -1.135 0.000) 1.135 3.912 ( 0.000 1.135 0.000) 1.135 4.002 ( 0.000 -2.471 0.000) 2.471 4.002 ( 0.000 2.471 0.000) 2.471 4.093 ( 0.000 -1.756 0.000) 1.756 4.093 ( 0.000 1.756 0.000) 1.756 4.155 ( 0.000 -2.824 0.000) 2.824 4.155 ( 0.000 2.824 0.000) 2.824 4.326 ( 0.000 -4.934 0.000) 4.934 4.326 ( 0.000 4.934 0.000) 4.934 4.334 ( 0.000 -4.073 0.000) 4.073 4.334 ( 0.000 4.073 0.000) 4.073 4.489 ( 0.000 -0.654 0.000) 0.654 4.489 ( 0.000 0.654 0.000) 0.654 4.736 ( 0.000 -5.921 0.000) 5.921 4.736 ( 0.000 5.921 0.000) 5.921 4.759 ( 0.000 -2.059 0.000) 2.059 4.759 ( 0.000 2.059 0.000) 2.059 4.906 ( 0.000 -0.071 0.000) 0.071 4.906 ( 0.000 0.071 0.000) 0.071 6.181 ( 0.000 -0.380 0.000) 0.380 6.181 ( 0.000 0.380 0.000) 0.380 6.421 ( 0.000 -0.164 0.000) 0.164 6.421 ( 0.000 0.164 0.000) 0.164 6.467 ( 0.000 -0.233 0.000) 0.233 6.467 ( 0.000 0.233 0.000) 0.233 6.705 ( 0.000 -0.766 0.000) 0.766 6.705 ( 0.000 0.766 0.000) 0.766 6.809 ( 0.000 -3.937 0.000) 3.937 6.809 ( 0.000 3.937 0.000) 3.937 6.946 ( 0.000 -2.085 0.000) 2.085 6.946 ( 0.000 2.085 0.000) 2.085 7.113 ( 0.000 -0.456 0.000) 0.456 7.113 ( 0.000 0.456 0.000) 0.456 7.362 ( 0.000 -3.595 0.000) 3.595 7.362 ( 0.000 3.595 0.000) 3.595 7.472 ( 0.000 -0.971 0.000) 0.971 7.472 ( 0.000 0.971 0.000) 0.971 7.917 ( 0.000 -2.738 0.000) 2.738 7.917 ( 0.000 2.738 0.000) 2.738 8.057 ( 0.000 -1.438 0.000) 1.438 8.057 ( 0.000 1.438 0.000) 1.438 8.333 ( 0.000 -0.970 0.000) 0.970 8.333 ( 0.000 0.970 0.000) 0.970 ======================= Grid point 17 (11/40) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 1.668 -5.334 1.399) 5.761 0.817 ( 1.668 5.334 1.399) 5.761 0.915 ( -2.328 -5.429 2.170) 6.293 0.915 ( -2.328 5.429 2.170) 6.293 1.043 ( 0.022 -3.789 1.359) 4.025 1.043 ( 0.022 3.789 1.359) 4.025 1.108 ( 1.191 -2.604 -1.273) 3.134 1.108 ( 1.191 2.604 -1.273) 3.134 1.194 ( -2.491 -3.286 -1.149) 4.280 1.194 ( -2.491 3.286 -1.149) 4.280 1.294 ( 0.018 -1.365 -0.473) 1.445 1.294 ( 0.018 1.365 -0.473) 1.445 1.309 ( 0.241 -1.668 0.468) 1.749 1.309 ( 0.241 1.668 0.468) 1.749 1.386 ( 1.072 -1.892 -1.426) 2.601 1.386 ( 1.072 1.892 -1.426) 2.601 1.513 ( 0.013 -5.584 -0.189) 5.587 1.513 ( 0.013 5.584 -0.189) 5.587 1.615 ( -0.064 -0.817 -1.672) 1.862 1.615 ( -0.064 0.817 -1.672) 1.862 1.679 ( 0.133 -2.547 -0.031) 2.551 1.679 ( 0.133 2.547 -0.031) 2.551 1.783 ( -0.548 -3.534 0.103) 3.577 1.783 ( -0.548 3.534 0.103) 3.577 1.824 ( -2.546 -0.735 1.525) 3.057 1.824 ( -2.546 0.735 1.525) 3.057 1.946 ( -1.128 -0.307 -1.133) 1.628 1.946 ( -1.128 0.307 -1.133) 1.628 1.966 ( -0.149 -2.137 1.257) 2.484 1.966 ( -0.149 2.137 1.257) 2.484 2.096 ( -0.570 -3.130 -0.405) 3.207 2.096 ( -0.570 3.130 -0.405) 3.207 2.193 ( 1.029 -2.152 2.441) 3.413 2.193 ( 1.029 2.152 2.441) 3.413 2.252 ( 1.449 -1.499 0.491) 2.142 2.252 ( 1.449 1.499 0.491) 2.142 2.360 ( -0.039 -0.575 1.084) 1.228 2.360 ( -0.039 0.575 1.084) 1.228 2.416 ( 0.929 -3.984 -3.670) 5.496 2.416 ( 0.929 3.984 -3.670) 5.496 2.501 ( 0.771 -1.773 0.352) 1.965 2.501 ( 0.771 1.773 0.352) 1.965 2.612 ( -0.846 -2.946 -0.863) 3.184 2.612 ( -0.846 2.946 -0.863) 3.184 2.714 ( -3.698 -5.504 -0.366) 6.641 2.714 ( -3.698 5.504 -0.366) 6.641 2.766 ( 2.410 -0.742 1.608) 2.991 2.766 ( 2.410 0.742 1.608) 2.991 2.795 ( -1.093 -0.819 -0.107) 1.370 2.795 ( -1.093 0.819 -0.107) 1.370 2.887 ( 0.679 -0.874 0.141) 1.116 2.887 ( 0.679 0.874 0.141) 1.116 3.012 ( 3.289 -3.724 -0.214) 4.973 3.012 ( 3.289 3.724 -0.214) 4.973 3.048 ( 2.923 -1.365 -1.487) 3.552 3.048 ( 2.923 1.365 -1.487) 3.552 3.144 ( -1.256 -2.601 1.093) 3.088 3.144 ( -1.256 2.601 1.093) 3.088 3.240 ( 0.756 -2.817 0.142) 2.920 3.240 ( 0.756 2.817 0.142) 2.920 3.355 ( -1.668 -5.349 1.083) 5.707 3.355 ( -1.668 5.349 1.083) 5.707 3.402 ( -2.732 -3.103 -1.473) 4.389 3.402 ( -2.732 3.103 -1.473) 4.389 3.455 ( -1.386 -2.172 1.620) 3.043 3.455 ( -1.386 2.172 1.620) 3.043 3.518 ( -1.766 -0.644 -0.725) 2.014 3.518 ( -1.766 0.644 -0.725) 2.014 3.669 ( 0.131 -2.236 -1.583) 2.743 3.669 ( 0.131 2.236 -1.583) 2.743 3.684 ( 2.619 -1.926 -0.527) 3.293 3.684 ( 2.619 1.926 -0.527) 3.293 3.752 ( 1.362 -1.317 -1.237) 2.263 3.752 ( 1.362 1.317 -1.237) 2.263 3.857 ( -0.512 -0.567 2.203) 2.332 3.857 ( -0.512 0.567 2.203) 2.332 3.945 ( -0.406 -2.094 -0.502) 2.191 3.945 ( -0.406 2.094 -0.502) 2.191 3.992 ( -0.359 -3.187 0.360) 3.228 3.992 ( -0.359 3.187 0.360) 3.228 4.085 ( 1.710 -3.449 0.480) 3.880 4.085 ( 1.710 3.449 0.480) 3.880 4.185 ( -0.447 -2.722 1.844) 3.318 4.185 ( -0.447 2.722 1.844) 3.318 4.285 ( -0.124 -3.087 -0.398) 3.115 4.285 ( -0.124 3.087 -0.398) 3.115 4.384 ( 1.315 -3.800 -1.334) 4.237 4.384 ( 1.315 3.800 -1.334) 4.237 4.517 ( 2.640 -3.260 1.770) 4.553 4.517 ( 2.640 3.260 1.770) 4.553 4.715 ( -1.699 -3.010 -1.075) 3.620 4.715 ( -1.699 3.010 -1.075) 3.620 4.741 ( -0.868 -2.667 -1.224) 3.061 4.741 ( -0.868 2.667 -1.224) 3.061 4.908 ( -0.263 -2.794 0.678) 2.887 4.908 ( -0.263 2.794 0.678) 2.887 6.188 ( 0.478 -0.319 0.277) 0.638 6.188 ( 0.478 0.319 0.277) 0.638 6.387 ( -1.465 -0.285 -1.780) 2.323 6.387 ( -1.465 0.285 -1.780) 2.323 6.487 ( 0.325 -0.297 1.596) 1.655 6.487 ( 0.325 0.297 1.596) 1.655 6.735 ( 1.654 -2.455 0.454) 2.994 6.735 ( 1.654 2.455 0.454) 2.994 6.834 ( 2.907 -2.812 -0.043) 4.045 6.834 ( 2.907 2.812 -0.043) 4.045 6.956 ( 0.851 -2.188 0.124) 2.351 6.956 ( 0.851 2.188 0.124) 2.351 7.109 ( -0.013 -2.130 -0.512) 2.191 7.109 ( -0.013 2.130 -0.512) 2.191 7.264 ( -6.527 -3.915 -1.204) 7.706 7.264 ( -6.527 3.915 -1.204) 7.706 7.550 ( 3.233 -2.964 4.872) 6.556 7.550 ( 3.233 2.964 4.872) 6.556 7.877 ( -2.120 -2.546 -4.054) 5.236 7.877 ( -2.120 2.546 -4.054) 5.236 8.049 ( -0.319 -0.719 -0.362) 0.866 8.049 ( -0.319 0.719 -0.362) 0.866 8.348 ( 0.840 -0.323 0.731) 1.159 8.348 ( 0.840 0.323 0.731) 1.159 ======================= Grid point 19 (12/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 0.000 -0.289 -0.000) 0.289 0.858 ( 0.000 0.289 -0.000) 0.289 0.879 ( -0.000 -3.981 0.000) 3.981 0.879 ( -0.000 3.981 0.000) 3.981 1.039 ( 0.000 -5.927 0.000) 5.927 1.039 ( -0.000 5.927 -0.000) 5.927 1.132 ( 0.000 -0.285 0.000) 0.285 1.132 ( 0.000 0.285 0.000) 0.285 1.166 ( 0.000 -2.631 0.000) 2.631 1.166 ( 0.000 2.631 -0.000) 2.631 1.287 ( -0.000 -4.017 0.000) 4.017 1.287 ( 0.000 4.017 0.000) 4.017 1.309 ( 0.000 -8.475 -0.000) 8.475 1.309 ( 0.000 8.475 -0.000) 8.475 1.416 ( 0.000 -0.799 -0.000) 0.799 1.416 ( -0.000 0.799 0.000) 0.799 1.484 ( -0.000 -3.109 0.000) 3.109 1.484 ( 0.000 3.109 -0.000) 3.109 1.606 ( 0.000 -1.082 -0.000) 1.082 1.606 ( 0.000 1.082 0.000) 1.082 1.680 ( 0.000 -0.072 0.000) 0.072 1.680 ( 0.000 0.072 -0.000) 0.072 1.780 ( 0.000 -2.525 0.000) 2.525 1.780 ( 0.000 2.525 -0.000) 2.525 1.825 ( 0.000 -2.921 -0.000) 2.921 1.825 ( 0.000 2.921 -0.000) 2.921 1.909 ( 0.000 -0.959 0.000) 0.959 1.909 ( 0.000 0.959 0.000) 0.959 1.959 ( 0.000 -0.326 -0.000) 0.326 1.959 ( 0.000 0.326 0.000) 0.326 2.111 ( 0.000 -4.581 0.000) 4.581 2.111 ( 0.000 4.581 0.000) 4.581 2.210 ( -0.000 -0.493 -0.000) 0.493 2.210 ( 0.000 0.493 -0.000) 0.493 2.254 ( 0.000 -0.877 0.000) 0.877 2.254 ( -0.000 0.877 0.000) 0.877 2.352 ( 0.000 -1.904 -0.000) 1.904 2.352 ( 0.000 1.904 0.000) 1.904 2.433 ( 0.000 -5.250 0.000) 5.250 2.433 ( 0.000 5.250 -0.000) 5.250 2.509 ( 0.000 -1.225 -0.000) 1.225 2.509 ( 0.000 1.225 0.000) 1.225 2.612 ( 0.000 -2.194 0.000) 2.194 2.612 ( -0.000 2.194 0.000) 2.194 2.666 ( 0.000 -3.809 0.000) 3.809 2.666 ( 0.000 3.809 -0.000) 3.809 2.785 ( 0.000 -0.305 -0.000) 0.305 2.785 ( -0.000 0.305 0.000) 0.305 2.801 ( 0.000 -2.722 -0.000) 2.722 2.801 ( -0.000 2.722 0.000) 2.722 2.901 ( 0.000 -2.056 0.000) 2.056 2.901 ( -0.000 2.056 -0.000) 2.056 3.026 ( 0.000 -0.060 0.000) 0.060 3.026 ( 0.000 0.060 0.000) 0.060 3.088 ( 0.000 -2.681 -0.000) 2.681 3.088 ( 0.000 2.681 -0.000) 2.681 3.133 ( 0.000 -1.175 0.000) 1.175 3.133 ( 0.000 1.175 0.000) 1.175 3.253 ( 0.000 -1.259 0.000) 1.259 3.253 ( -0.000 1.259 -0.000) 1.259 3.320 ( -0.000 -1.626 -0.000) 1.626 3.320 ( 0.000 1.626 0.000) 1.626 3.397 ( 0.000 -1.335 -0.000) 1.335 3.397 ( -0.000 1.335 -0.000) 1.335 3.436 ( 0.000 -1.580 -0.000) 1.580 3.436 ( 0.000 1.580 0.000) 1.580 3.492 ( 0.000 -1.949 -0.000) 1.949 3.492 ( 0.000 1.949 0.000) 1.949 3.631 ( 0.000 -0.302 0.000) 0.302 3.631 ( 0.000 0.302 0.000) 0.302 3.743 ( 0.000 -0.077 -0.000) 0.077 3.743 ( 0.000 0.077 -0.000) 0.077 3.768 ( -0.000 -2.141 0.000) 2.141 3.768 ( -0.000 2.141 0.000) 2.141 3.870 ( 0.000 -0.314 0.000) 0.314 3.870 ( 0.000 0.314 0.000) 0.314 3.906 ( 0.000 -0.921 -0.000) 0.921 3.906 ( -0.000 0.921 -0.000) 0.921 4.004 ( 0.000 -1.559 -0.000) 1.559 4.004 ( 0.000 1.559 -0.000) 1.559 4.121 ( 0.000 -4.973 -0.000) 4.973 4.121 ( 0.000 4.973 0.000) 4.973 4.170 ( 0.000 -0.397 -0.000) 0.397 4.170 ( 0.000 0.397 -0.000) 0.397 4.298 ( -0.000 -1.257 -0.000) 1.257 4.298 ( 0.000 1.257 0.000) 1.257 4.375 ( 0.000 -2.510 -0.000) 2.510 4.375 ( 0.000 2.510 0.000) 2.510 4.576 ( 0.000 -2.804 -0.000) 2.804 4.576 ( 0.000 2.804 -0.000) 2.804 4.676 ( 0.000 -2.497 0.000) 2.497 4.676 ( 0.000 2.497 -0.000) 2.497 4.728 ( 0.000 -4.987 0.000) 4.987 4.728 ( 0.000 4.987 0.000) 4.987 4.906 ( 0.000 -4.059 -0.000) 4.059 4.906 ( 0.000 4.059 0.000) 4.059 6.195 ( 0.000 -0.450 0.000) 0.450 6.195 ( 0.000 0.450 0.000) 0.450 6.364 ( 0.000 -0.094 -0.000) 0.094 6.364 ( 0.000 0.094 -0.000) 0.094 6.495 ( 0.000 -0.106 -0.000) 0.106 6.495 ( 0.000 0.106 0.000) 0.106 6.750 ( -0.000 -3.151 0.000) 3.151 6.750 ( 0.000 3.151 -0.000) 3.151 6.882 ( 0.000 -2.733 0.000) 2.733 6.882 ( 0.000 2.733 -0.000) 2.733 6.969 ( 0.000 -1.684 0.000) 1.684 6.969 ( 0.000 1.684 0.000) 1.684 7.119 ( 0.000 -0.164 -0.000) 0.164 7.119 ( 0.000 0.164 -0.000) 0.164 7.165 ( 0.000 -1.786 -0.000) 1.786 7.165 ( -0.000 1.786 0.000) 1.786 7.611 ( 0.000 -1.462 -0.000) 1.462 7.611 ( 0.000 1.462 0.000) 1.462 7.826 ( 0.000 -0.881 -0.000) 0.881 7.826 ( 0.000 0.881 0.000) 0.881 8.045 ( 0.000 -0.378 0.000) 0.378 8.045 ( 0.000 0.378 0.000) 0.378 8.360 ( 0.000 -0.111 -0.000) 0.111 8.360 ( 0.000 0.111 0.000) 0.111 ======================= Grid point 35 (13/40) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( -5.951 0.000 13.141) 14.425 0.356 ( -1.528 0.000 16.149) 16.221 0.560 ( 6.054 0.000 24.205) 24.951 0.602 ( 4.348 0.000 2.706) 5.121 0.795 ( 1.093 0.000 -2.491) 2.721 0.797 ( 1.046 0.000 -6.909) 6.987 0.927 ( -2.336 0.000 -9.998) 10.267 0.951 ( 0.752 0.000 -0.059) 0.754 1.069 ( -6.836 0.000 -0.763) 6.879 1.133 ( 3.284 0.000 -5.342) 6.271 1.206 ( 4.227 0.000 4.581) 6.233 1.227 ( -3.210 0.000 1.781) 3.671 1.299 ( -4.289 0.000 0.607) 4.332 1.424 ( -0.707 0.000 -2.103) 2.219 1.434 ( 0.922 0.000 -2.546) 2.708 1.501 ( 5.501 0.000 -0.628) 5.537 1.559 ( 2.447 0.000 -2.079) 3.211 1.645 ( -4.886 0.000 1.478) 5.104 1.694 ( 1.255 0.000 -0.604) 1.393 1.730 ( -1.477 0.000 4.559) 4.793 1.814 ( -2.385 0.000 4.923) 5.470 1.840 ( -0.909 0.000 1.150) 1.466 1.860 ( 1.651 0.000 -6.444) 6.652 1.887 ( -4.456 0.000 1.912) 4.849 1.922 ( -1.255 0.000 5.924) 6.056 1.964 ( 0.906 0.000 0.753) 1.178 1.976 ( -0.266 0.000 4.941) 4.948 2.026 ( 1.292 0.000 -5.117) 5.278 2.030 ( 2.860 0.000 -1.669) 3.311 2.047 ( 1.310 0.000 -3.716) 3.940 2.143 ( 0.143 0.000 -0.333) 0.362 2.151 ( 5.894 0.000 -7.157) 9.272 2.206 ( -0.138 0.000 -1.402) 1.409 2.228 ( 5.909 0.000 -0.627) 5.942 2.239 ( -3.387 0.000 0.409) 3.412 2.262 ( -0.227 0.000 -2.415) 2.426 2.302 ( -2.775 0.000 0.470) 2.815 2.382 ( 0.094 0.000 0.561) 0.569 2.382 ( -0.608 0.000 -2.528) 2.600 2.474 ( 0.873 0.000 -4.209) 4.298 2.490 ( 1.507 0.000 -1.932) 2.450 2.547 ( 2.367 0.000 1.608) 2.862 2.550 ( 3.624 0.000 -3.398) 4.968 2.569 ( -2.130 0.000 0.998) 2.353 2.623 ( 0.625 0.000 -2.871) 2.938 2.629 ( -1.032 0.000 -2.568) 2.768 2.639 ( -1.598 0.000 3.031) 3.427 2.800 ( -2.119 0.000 -2.008) 2.919 2.839 ( -7.431 0.000 3.712) 8.306 2.850 ( 1.526 0.000 -0.048) 1.527 2.899 ( -0.083 0.000 1.516) 1.518 2.926 ( 0.670 0.000 2.951) 3.026 2.930 ( 7.313 0.000 1.225) 7.415 3.036 ( 2.664 0.000 1.738) 3.181 3.039 ( -1.252 0.000 -2.125) 2.466 3.109 ( 3.767 0.000 -2.297) 4.412 3.120 ( -2.026 0.000 0.285) 2.046 3.191 ( 5.445 0.000 -5.507) 7.745 3.220 ( 2.261 0.000 -0.879) 2.426 3.229 ( -4.717 0.000 -0.463) 4.740 3.274 ( -2.734 0.000 2.190) 3.503 3.299 ( -0.029 0.000 -0.832) 0.832 3.305 ( -1.678 0.000 1.788) 2.452 3.444 ( -3.454 0.000 6.849) 7.670 3.480 ( -3.155 0.000 -4.579) 5.561 3.503 ( 4.969 0.000 6.433) 8.128 3.529 ( -5.263 0.000 5.488) 7.604 3.548 ( -3.127 0.000 -1.286) 3.381 3.624 ( -1.122 0.000 0.126) 1.129 3.635 ( -3.974 0.000 -1.398) 4.212 3.704 ( 5.886 0.000 -1.038) 5.977 3.739 ( 0.198 0.000 3.550) 3.555 3.791 ( 0.529 0.000 -0.894) 1.039 3.799 ( 0.812 0.000 2.958) 3.067 3.811 ( 6.116 0.000 -0.044) 6.116 3.832 ( -4.513 0.000 0.596) 4.552 3.929 ( -2.253 0.000 1.258) 2.581 3.933 ( -0.841 0.000 -1.474) 1.697 4.019 ( -0.006 0.000 -3.665) 3.665 4.050 ( 3.115 0.000 -2.676) 4.107 4.068 ( -2.930 0.000 -0.057) 2.930 4.116 ( 1.585 0.000 1.100) 1.930 4.178 ( 1.316 0.000 0.333) 1.358 4.229 ( 3.434 0.000 0.245) 3.443 4.296 ( -3.555 0.000 -1.857) 4.010 4.338 ( -6.430 0.000 0.018) 6.430 4.399 ( 4.349 0.000 0.739) 4.411 4.424 ( -0.575 0.000 0.539) 0.788 4.451 ( 0.321 0.000 1.742) 1.771 4.509 ( -0.580 0.000 -0.594) 0.830 4.589 ( 0.503 0.000 -0.168) 0.530 4.649 ( -2.782 0.000 -2.014) 3.434 4.792 ( 2.265 0.000 0.925) 2.447 4.801 ( 4.748 0.000 0.091) 4.749 4.874 ( -3.721 0.000 2.297) 4.373 5.015 ( 3.500 0.000 -2.446) 4.270 6.134 ( 0.518 0.000 -0.094) 0.526 6.166 ( 0.114 0.000 -1.223) 1.228 6.199 ( 1.087 0.000 0.513) 1.202 6.223 ( 0.354 0.000 -0.378) 0.517 6.449 ( -0.248 0.000 0.673) 0.717 6.528 ( 1.433 0.000 -2.443) 2.832 6.706 ( -0.254 0.000 0.910) 0.944 6.761 ( -0.567 0.000 1.214) 1.340 6.777 ( 0.850 0.000 0.269) 0.891 6.809 ( 3.077 0.000 3.621) 4.752 6.904 ( -5.142 0.000 -1.262) 5.295 6.941 ( -1.140 0.000 0.295) 1.177 6.976 ( -1.756 0.000 1.323) 2.198 7.060 ( 0.722 0.000 -2.676) 2.771 7.104 ( -10.833 0.000 1.091) 10.888 7.245 ( 2.263 0.000 -5.184) 5.657 7.647 ( -2.603 0.000 8.800) 9.177 7.935 ( 0.433 0.000 -3.518) 3.544 7.976 ( -1.093 0.000 0.363) 1.151 8.004 ( 0.224 0.000 -0.479) 0.528 8.013 ( -0.422 0.000 2.000) 2.044 8.163 ( 11.885 0.000 -3.341) 12.346 8.304 ( -0.673 0.000 1.007) 1.211 8.361 ( 0.547 0.000 -1.160) 1.282 ======================= Grid point 36 (14/40) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 11.576 0.000 6.787) 13.418 0.515 ( 4.615 0.000 11.634) 12.516 0.652 ( -8.181 0.000 -6.623) 10.526 0.720 ( 2.234 0.000 3.836) 4.439 0.816 ( 3.643 0.000 -6.605) 7.543 0.874 ( 8.382 0.000 3.884) 9.238 0.878 ( -8.572 0.000 6.611) 10.825 0.903 ( 6.537 0.000 -3.989) 7.658 1.000 ( 0.835 0.000 -0.673) 1.072 1.125 ( 2.025 0.000 1.998) 2.845 1.240 ( 0.781 0.000 0.873) 1.172 1.260 ( 2.224 0.000 -7.466) 7.791 1.306 ( 2.820 0.000 4.103) 4.978 1.403 ( 0.030 0.000 0.279) 0.280 1.443 ( 0.791 0.000 0.047) 0.792 1.517 ( -6.353 0.000 1.769) 6.595 1.530 ( -2.105 0.000 -4.115) 4.622 1.609 ( 3.361 0.000 -0.019) 3.362 1.713 ( -4.572 0.000 3.050) 5.496 1.751 ( 2.243 0.000 1.822) 2.890 1.758 ( -5.029 0.000 4.633) 6.838 1.781 ( -0.855 0.000 -9.887) 9.924 1.822 ( -6.126 0.000 3.601) 7.106 1.878 ( 1.334 0.000 3.988) 4.205 1.893 ( -3.949 0.000 -0.906) 4.052 1.929 ( -0.765 0.000 5.680) 5.731 1.982 ( -2.702 0.000 3.209) 4.195 2.022 ( 0.467 0.000 -5.223) 5.243 2.060 ( 2.828 0.000 -7.065) 7.610 2.062 ( -2.249 0.000 -0.359) 2.278 2.086 ( -0.312 0.000 -0.190) 0.365 2.166 ( -0.369 0.000 -3.913) 3.930 2.192 ( -2.797 0.000 -2.482) 3.739 2.248 ( 5.194 0.000 -4.862) 7.115 2.260 ( 2.122 0.000 -0.218) 2.133 2.270 ( 2.198 0.000 -3.860) 4.442 2.350 ( 3.874 0.000 1.398) 4.119 2.366 ( 1.056 0.000 -0.460) 1.152 2.392 ( 1.497 0.000 0.072) 1.498 2.421 ( -3.421 0.000 -2.030) 3.978 2.520 ( 2.142 0.000 -0.711) 2.257 2.526 ( 0.644 0.000 -2.426) 2.510 2.559 ( -1.086 0.000 -0.195) 1.103 2.600 ( 1.324 0.000 3.233) 3.494 2.618 ( -1.194 0.000 -1.134) 1.646 2.652 ( 1.762 0.000 -2.861) 3.360 2.655 ( -0.279 0.000 2.254) 2.271 2.742 ( -2.013 0.000 2.225) 3.001 2.753 ( 0.367 0.000 -1.737) 1.776 2.883 ( -3.877 0.000 4.283) 5.778 2.895 ( 2.413 0.000 -3.359) 4.136 2.950 ( 0.481 0.000 2.055) 2.111 2.977 ( -0.147 0.000 0.406) 0.432 3.035 ( -0.915 0.000 -1.842) 2.057 3.039 ( 2.079 0.000 0.182) 2.087 3.054 ( -3.239 0.000 -0.901) 3.361 3.135 ( -0.178 0.000 -4.353) 4.356 3.174 ( -3.005 0.000 -0.316) 3.021 3.182 ( -0.664 0.000 -2.743) 2.822 3.237 ( 0.356 0.000 5.434) 5.446 3.264 ( -2.238 0.000 -1.382) 2.630 3.279 ( -0.195 0.000 -0.824) 0.847 3.349 ( -1.010 0.000 5.074) 5.173 3.405 ( -2.906 0.000 2.588) 3.891 3.416 ( -3.232 0.000 4.940) 5.903 3.435 ( -2.604 0.000 0.737) 2.706 3.489 ( -3.587 0.000 3.401) 4.943 3.532 ( -1.431 0.000 4.515) 4.736 3.640 ( 5.482 0.000 -1.705) 5.741 3.656 ( 3.032 0.000 1.456) 3.364 3.733 ( -5.048 0.000 -0.596) 5.083 3.763 ( 0.440 0.000 -4.584) 4.605 3.799 ( -0.499 0.000 2.746) 2.791 3.814 ( 4.748 0.000 -0.951) 4.843 3.861 ( 3.598 0.000 0.203) 3.604 3.910 ( 2.633 0.000 1.940) 3.271 3.943 ( 1.996 0.000 -1.707) 2.627 3.947 ( 3.090 0.000 1.457) 3.417 3.997 ( 0.146 0.000 -4.177) 4.179 4.012 ( -2.174 0.000 0.803) 2.317 4.085 ( 1.841 0.000 -1.247) 2.224 4.146 ( -4.308 0.000 1.321) 4.506 4.148 ( -1.088 0.000 0.730) 1.310 4.208 ( -2.641 0.000 -1.149) 2.880 4.302 ( 3.264 0.000 3.623) 4.877 4.303 ( 3.300 0.000 0.957) 3.436 4.414 ( 1.218 0.000 -0.823) 1.470 4.418 ( -3.977 0.000 -0.640) 4.028 4.496 ( 1.841 0.000 1.348) 2.281 4.499 ( 0.079 0.000 -1.067) 1.070 4.565 ( -3.808 0.000 1.295) 4.022 4.581 ( -1.162 0.000 -1.269) 1.721 4.815 ( -3.120 0.000 2.842) 4.221 4.850 ( 2.665 0.000 -0.266) 2.678 4.896 ( 4.155 0.000 -6.599) 7.799 5.091 ( 4.831 0.000 -3.117) 5.749 6.137 ( -0.098 0.000 0.068) 0.119 6.162 ( 0.401 0.000 -1.178) 1.244 6.217 ( 0.824 0.000 -1.391) 1.617 6.231 ( 0.494 0.000 -0.253) 0.555 6.429 ( -1.499 0.000 0.491) 1.578 6.527 ( 0.377 0.000 -2.936) 2.960 6.705 ( -0.676 0.000 1.259) 1.429 6.754 ( -6.516 0.000 9.030) 11.136 6.757 ( -0.221 0.000 -0.504) 0.550 6.780 ( -1.321 0.000 2.670) 2.979 6.861 ( -0.021 0.000 -1.337) 1.337 6.910 ( -1.097 0.000 -1.572) 1.917 6.979 ( 0.832 0.000 0.839) 1.181 7.112 ( 5.755 0.000 -1.818) 6.035 7.124 ( 4.303 0.000 2.304) 4.880 7.297 ( 4.232 0.000 -2.325) 4.828 7.638 ( -4.105 0.000 8.286) 9.247 7.919 ( 0.377 0.000 -3.271) 3.293 7.928 ( -3.772 0.000 0.064) 3.772 8.006 ( 0.223 0.000 -0.215) 0.310 8.010 ( -0.355 0.000 0.701) 0.786 8.253 ( 3.089 0.000 -8.166) 8.730 8.297 ( -0.633 0.000 1.136) 1.300 8.367 ( 0.676 0.000 -1.164) 1.346 ======================= Grid point 37 (15/40) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( -10.311 0.000 -1.219) 10.382 0.565 ( -6.142 0.000 4.852) 7.828 0.683 ( -10.498 0.000 6.646) 12.425 0.730 ( 6.348 0.000 3.975) 7.490 0.810 ( 3.102 0.000 3.212) 4.466 0.876 ( 4.307 0.000 -4.402) 6.159 0.948 ( 6.210 0.000 -6.254) 8.814 0.992 ( -1.756 0.000 -3.020) 3.493 1.012 ( 6.669 0.000 -4.666) 8.139 1.146 ( -13.608 0.000 0.131) 13.609 1.208 ( -7.172 0.000 -1.157) 7.265 1.319 ( -0.768 0.000 1.771) 1.931 1.345 ( 4.754 0.000 -1.250) 4.915 1.405 ( 6.283 0.000 4.571) 7.770 1.439 ( 3.804 0.000 3.842) 5.406 1.481 ( -1.858 0.000 3.114) 3.626 1.551 ( 3.358 0.000 -2.476) 4.172 1.641 ( -1.235 0.000 2.505) 2.793 1.663 ( -4.726 0.000 -2.520) 5.356 1.682 ( 1.002 0.000 0.622) 1.180 1.727 ( -0.726 0.000 5.578) 5.625 1.743 ( -0.680 0.000 -0.293) 0.741 1.763 ( -0.238 0.000 -0.210) 0.318 1.850 ( -1.132 0.000 0.725) 1.344 1.920 ( 0.322 0.000 1.726) 1.756 1.925 ( -4.174 0.000 2.659) 4.950 1.980 ( 1.548 0.000 2.221) 2.707 2.000 ( 0.581 0.000 -2.694) 2.756 2.005 ( -1.705 0.000 -0.650) 1.825 2.054 ( 3.977 0.000 -10.863) 11.568 2.096 ( 0.409 0.000 -1.313) 1.375 2.139 ( -1.022 0.000 -2.501) 2.702 2.146 ( 0.847 0.000 -1.089) 1.380 2.267 ( 0.854 0.000 -4.032) 4.122 2.285 ( 1.654 0.000 -3.468) 3.842 2.326 ( 4.355 0.000 -6.259) 7.625 2.332 ( -1.655 0.000 -0.189) 1.666 2.390 ( -0.215 0.000 -0.132) 0.252 2.416 ( 2.865 0.000 -1.406) 3.192 2.421 ( -0.006 0.000 0.250) 0.250 2.528 ( -1.420 0.000 0.217) 1.436 2.537 ( 1.544 0.000 0.746) 1.715 2.544 ( -3.132 0.000 -2.331) 3.904 2.561 ( -0.612 0.000 4.579) 4.620 2.625 ( -2.198 0.000 4.043) 4.602 2.651 ( 0.708 0.000 1.983) 2.106 2.703 ( -0.424 0.000 2.009) 2.053 2.746 ( 4.996 0.000 -5.481) 7.416 2.802 ( 3.501 0.000 -1.402) 3.771 2.868 ( 0.031 0.000 4.967) 4.967 2.874 ( -0.946 0.000 0.707) 1.180 2.946 ( -4.946 0.000 -2.865) 5.716 3.005 ( 1.299 0.000 -3.176) 3.432 3.013 ( 0.033 0.000 0.930) 0.931 3.027 ( 1.353 0.000 1.082) 1.733 3.036 ( 0.855 0.000 -6.441) 6.498 3.076 ( -0.922 0.000 -1.842) 2.060 3.117 ( -2.327 0.000 -1.835) 2.964 3.155 ( 1.157 0.000 -0.428) 1.233 3.224 ( -0.776 0.000 -3.580) 3.663 3.270 ( -0.892 0.000 6.572) 6.633 3.283 ( -1.016 0.000 3.995) 4.122 3.351 ( -2.679 0.000 7.574) 8.034 3.399 ( 2.951 0.000 1.971) 3.549 3.438 ( 2.096 0.000 1.919) 2.841 3.439 ( 0.376 0.000 8.532) 8.541 3.505 ( 0.532 0.000 6.234) 6.257 3.508 ( -2.641 0.000 -1.701) 3.141 3.621 ( -4.907 0.000 -3.929) 6.286 3.697 ( 0.758 0.000 -0.123) 0.767 3.716 ( -0.317 0.000 -4.620) 4.631 3.743 ( 0.296 0.000 0.576) 0.648 3.801 ( 0.490 0.000 -0.682) 0.840 3.852 ( -1.085 0.000 1.045) 1.506 3.924 ( 3.300 0.000 -0.514) 3.340 3.933 ( -4.252 0.000 -2.213) 4.793 3.962 ( 2.099 0.000 1.602) 2.640 3.972 ( 0.129 0.000 -3.379) 3.381 3.996 ( 0.631 0.000 2.556) 2.633 4.031 ( 4.856 0.000 -0.049) 4.856 4.081 ( -0.696 0.000 -1.454) 1.612 4.094 ( -2.450 0.000 0.033) 2.450 4.124 ( -0.935 0.000 5.571) 5.649 4.171 ( -2.113 0.000 -1.013) 2.344 4.306 ( -5.550 0.000 -2.516) 6.094 4.354 ( 1.777 0.000 -2.312) 2.916 4.384 ( 2.678 0.000 0.674) 2.762 4.432 ( -0.274 0.000 -0.769) 0.817 4.496 ( -2.162 0.000 2.964) 3.669 4.514 ( -0.474 0.000 1.487) 1.560 4.530 ( 2.703 0.000 0.546) 2.758 4.577 ( 0.885 0.000 -0.196) 0.907 4.776 ( -2.317 0.000 1.380) 2.697 4.897 ( 1.137 0.000 1.967) 2.272 4.924 ( 3.766 0.000 -5.391) 6.577 5.123 ( 1.388 0.000 -5.591) 5.761 6.134 ( -0.206 0.000 -0.086) 0.223 6.165 ( 0.627 0.000 -0.989) 1.171 6.212 ( -0.485 0.000 -0.725) 0.872 6.234 ( -0.016 0.000 -0.344) 0.344 6.414 ( -0.160 0.000 0.071) 0.175 6.512 ( 0.698 0.000 -3.394) 3.465 6.697 ( -2.221 0.000 4.614) 5.121 6.724 ( -2.285 0.000 4.642) 5.174 6.749 ( 0.295 0.000 -1.285) 1.319 6.773 ( -1.538 0.000 3.169) 3.523 6.864 ( 1.374 0.000 -0.465) 1.451 6.901 ( 1.408 0.000 -1.365) 1.961 7.004 ( 0.449 0.000 1.835) 1.889 7.159 ( -0.266 0.000 -3.805) 3.815 7.228 ( 3.756 0.000 5.578) 6.725 7.369 ( 3.265 0.000 -0.067) 3.266 7.590 ( -6.144 0.000 7.379) 9.602 7.895 ( 0.021 0.000 -4.539) 4.539 7.899 ( 1.373 0.000 1.543) 2.066 8.008 ( -0.342 0.000 0.127) 0.365 8.009 ( 0.164 0.000 0.042) 0.169 8.220 ( 0.644 0.000 -10.913) 10.932 8.298 ( -0.234 0.000 1.450) 1.468 8.367 ( 0.262 0.000 -1.230) 1.257 ======================= Grid point 38 (16/40) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( -3.988 0.000 15.738) 16.235 0.411 ( -12.180 0.000 10.315) 15.961 0.584 ( -4.878 0.000 5.714) 7.513 0.677 ( -27.276 0.000 7.693) 28.341 0.791 ( 1.572 0.000 -5.225) 5.456 0.806 ( -0.589 0.000 -2.807) 2.868 0.914 ( 4.170 0.000 -7.408) 8.501 1.044 ( 6.101 0.000 -3.419) 6.994 1.060 ( 5.202 0.000 6.811) 8.571 1.068 ( -1.225 0.000 -9.829) 9.905 1.229 ( -6.707 0.000 -0.890) 6.766 1.229 ( 6.648 0.000 3.946) 7.731 1.389 ( -4.825 0.000 4.914) 6.886 1.431 ( -0.680 0.000 0.875) 1.108 1.436 ( -3.194 0.000 -5.999) 6.796 1.481 ( -1.933 0.000 -2.665) 3.292 1.531 ( 1.851 0.000 -0.418) 1.897 1.659 ( -0.893 0.000 3.564) 3.674 1.697 ( 3.077 0.000 -0.568) 3.129 1.745 ( 3.117 0.000 -0.208) 3.124 1.780 ( 1.057 0.000 5.649) 5.747 1.782 ( 2.184 0.000 5.241) 5.678 1.825 ( 4.828 0.000 0.077) 4.829 1.853 ( 0.936 0.000 1.353) 1.646 1.890 ( -0.865 0.000 4.187) 4.276 1.942 ( 0.623 0.000 2.793) 2.862 1.969 ( 0.989 0.000 -0.934) 1.361 2.017 ( -0.325 0.000 -0.192) 0.377 2.030 ( 5.710 0.000 0.008) 5.710 2.065 ( -2.508 0.000 -2.270) 3.383 2.067 ( 0.148 0.000 -6.790) 6.792 2.099 ( 5.018 0.000 -6.425) 8.153 2.179 ( 2.012 0.000 -1.749) 2.666 2.260 ( -0.613 0.000 -1.357) 1.489 2.273 ( -0.807 0.000 -0.841) 1.166 2.292 ( -0.086 0.000 -4.152) 4.153 2.340 ( -2.888 0.000 0.039) 2.888 2.396 ( -2.286 0.000 0.609) 2.365 2.408 ( -1.214 0.000 -1.118) 1.650 2.419 ( 6.584 0.000 -5.022) 8.280 2.487 ( 0.576 0.000 -3.897) 3.939 2.514 ( -0.311 0.000 0.975) 1.023 2.530 ( -2.310 0.000 -0.060) 2.311 2.595 ( -0.532 0.000 4.518) 4.549 2.644 ( -0.432 0.000 2.745) 2.779 2.646 ( -0.929 0.000 -1.367) 1.653 2.727 ( 3.198 0.000 6.677) 7.403 2.785 ( -7.435 0.000 -3.441) 8.193 2.821 ( 1.048 0.000 -1.271) 1.647 2.833 ( 5.514 0.000 -4.720) 7.259 2.870 ( -2.273 0.000 -1.149) 2.547 2.911 ( -0.393 0.000 2.416) 2.448 2.928 ( -2.254 0.000 -0.176) 2.261 3.025 ( -1.423 0.000 1.988) 2.445 3.055 ( 1.130 0.000 -2.904) 3.116 3.065 ( 2.968 0.000 -3.636) 4.694 3.091 ( 4.994 0.000 2.192) 5.454 3.132 ( 3.244 0.000 -3.368) 4.676 3.194 ( 1.641 0.000 -0.341) 1.676 3.196 ( 1.577 0.000 -2.803) 3.216 3.301 ( 0.203 0.000 2.350) 2.359 3.306 ( -1.503 0.000 8.297) 8.432 3.363 ( 1.609 0.000 3.420) 3.780 3.437 ( -7.494 0.000 -0.118) 7.495 3.477 ( 3.148 0.000 2.584) 4.072 3.489 ( -1.384 0.000 -0.598) 1.507 3.544 ( 2.345 0.000 5.236) 5.738 3.555 ( 3.498 0.000 9.100) 9.749 3.561 ( 0.871 0.000 2.448) 2.599 3.661 ( -1.489 0.000 -2.833) 3.200 3.678 ( -0.831 0.000 -3.432) 3.532 3.732 ( -0.818 0.000 -1.499) 1.708 3.760 ( -1.607 0.000 -0.100) 1.610 3.818 ( -2.442 0.000 0.810) 2.573 3.831 ( -4.477 0.000 0.115) 4.479 3.910 ( -3.055 0.000 -1.890) 3.592 3.978 ( -1.953 0.000 -0.171) 1.960 3.986 ( 0.422 0.000 0.528) 0.676 3.998 ( 0.988 0.000 -2.571) 2.755 4.052 ( -1.378 0.000 -1.325) 1.912 4.093 ( 0.908 0.000 1.100) 1.426 4.107 ( 0.024 0.000 -0.886) 0.887 4.149 ( 0.796 0.000 3.828) 3.910 4.161 ( 3.504 0.000 0.657) 3.565 4.220 ( -1.715 0.000 3.277) 3.699 4.338 ( -0.177 0.000 -2.114) 2.122 4.418 ( -0.442 0.000 0.688) 0.818 4.420 ( 1.410 0.000 0.432) 1.475 4.509 ( -1.377 0.000 -0.568) 1.490 4.523 ( 0.293 0.000 1.809) 1.833 4.567 ( 1.512 0.000 -0.792) 1.707 4.599 ( 1.842 0.000 -0.041) 1.843 4.758 ( 0.171 0.000 0.630) 0.653 4.910 ( -1.756 0.000 3.110) 3.572 4.954 ( 1.444 0.000 -6.100) 6.268 5.033 ( -5.420 0.000 -9.719) 11.128 6.129 ( -0.138 0.000 -0.164) 0.214 6.169 ( 0.453 0.000 -0.990) 1.088 6.194 ( -1.164 0.000 0.987) 1.526 6.226 ( -0.284 0.000 -0.530) 0.601 6.427 ( 1.175 0.000 0.720) 1.378 6.513 ( 1.748 0.000 -2.916) 3.399 6.700 ( -0.043 0.000 2.463) 2.463 6.724 ( -0.804 0.000 6.129) 6.182 6.755 ( 1.315 0.000 -1.367) 1.897 6.766 ( -1.298 0.000 2.708) 3.003 6.900 ( 2.421 0.000 -0.718) 2.525 6.934 ( 1.942 0.000 -0.217) 1.954 7.008 ( -1.723 0.000 2.212) 2.804 7.094 ( -2.402 0.000 -2.783) 3.676 7.320 ( -4.298 0.000 -6.038) 7.412 7.331 ( 0.614 0.000 1.598) 1.712 7.603 ( -0.233 0.000 10.326) 10.329 7.877 ( 2.499 0.000 -2.308) 3.401 7.963 ( 2.277 0.000 2.294) 3.233 8.000 ( -0.339 0.000 0.388) 0.515 8.012 ( 0.047 0.000 0.233) 0.237 8.113 ( -2.839 0.000 -12.179) 12.506 8.304 ( -0.247 0.000 1.318) 1.341 8.362 ( 0.241 0.000 -1.219) 1.242 ======================= Grid point 39 (17/40) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( -0.361 11.347 5.980) 12.831 0.481 ( 0.757 8.573 11.143) 14.080 0.689 ( 2.985 7.249 -4.920) 9.256 0.760 ( -2.887 8.612 7.442) 11.743 0.819 ( 0.574 5.503 -0.869) 5.600 0.896 ( 2.363 6.957 -2.108) 7.644 0.960 ( -0.047 6.147 -3.938) 7.301 0.999 ( 5.006 0.830 -5.499) 7.483 1.035 ( -6.241 1.881 4.056) 7.677 1.181 ( 1.985 0.182 4.258) 4.701 1.250 ( 0.141 5.611 3.701) 6.724 1.287 ( -3.012 4.356 -1.334) 5.461 1.333 ( -0.421 3.207 -1.887) 3.744 1.391 ( -1.476 -2.478 -2.549) 3.849 1.421 ( -2.375 -0.003 -0.946) 2.557 1.481 ( 5.988 -1.537 -0.736) 6.226 1.541 ( 0.176 -4.334 -0.874) 4.425 1.609 ( 0.115 -3.682 0.304) 3.696 1.627 ( -1.280 -5.198 3.338) 6.308 1.720 ( -2.068 0.643 0.891) 2.342 1.750 ( -2.979 -5.894 -0.080) 6.604 1.767 ( -1.858 -4.472 0.664) 4.888 1.832 ( 4.086 -6.871 -0.884) 8.043 1.845 ( -0.383 -1.512 1.404) 2.099 1.889 ( -1.232 2.485 -1.317) 3.070 1.910 ( 3.810 -0.744 -1.091) 4.032 1.968 ( 3.649 -5.063 -5.254) 8.158 1.979 ( -0.435 -4.742 1.750) 5.073 2.043 ( -1.761 2.693 -0.975) 3.362 2.068 ( 1.144 -0.983 -0.295) 1.537 2.114 ( -0.158 -2.375 2.091) 3.169 2.164 ( -1.499 -0.237 -1.074) 1.859 2.185 ( 1.345 -0.365 0.246) 1.415 2.227 ( -0.321 -1.226 -1.636) 2.069 2.259 ( 5.740 2.367 -3.118) 6.948 2.300 ( -1.070 -2.159 0.233) 2.421 2.333 ( -4.497 1.343 -0.190) 4.697 2.361 ( -0.275 3.000 -2.748) 4.078 2.381 ( -0.210 -6.983 -0.802) 7.032 2.446 ( -1.884 2.673 -0.434) 3.299 2.473 ( 0.105 4.630 -2.692) 5.357 2.513 ( 1.203 1.558 0.945) 2.184 2.539 ( 2.323 -1.640 -2.508) 3.792 2.598 ( -4.173 1.106 1.463) 4.558 2.646 ( 0.100 -0.822 -4.389) 4.467 2.664 ( 0.197 0.662 -1.056) 1.261 2.707 ( 2.214 -0.150 -0.236) 2.232 2.751 ( 2.542 -0.576 6.122) 6.654 2.822 ( -1.436 0.566 1.782) 2.358 2.829 ( 4.286 -0.796 -0.084) 4.360 2.885 ( -2.341 0.869 3.462) 4.268 2.956 ( -1.069 -1.073 2.055) 2.553 2.972 ( 1.938 2.662 -3.158) 4.562 3.018 ( 0.513 0.749 3.661) 3.772 3.052 ( 1.027 0.754 0.564) 1.394 3.085 ( -3.491 -1.513 -1.693) 4.164 3.124 ( 3.200 -1.742 -1.110) 3.809 3.151 ( 1.455 0.172 -2.614) 2.997 3.166 ( -3.590 -2.293 -1.132) 4.407 3.255 ( -1.252 0.626 -2.803) 3.133 3.277 ( 2.925 0.758 0.700) 3.101 3.319 ( 1.672 1.797 -0.796) 2.580 3.390 ( -2.806 2.426 1.906) 4.171 3.410 ( -2.922 -1.357 1.334) 3.488 3.481 ( 2.238 0.180 3.303) 3.994 3.492 ( -0.459 -0.339 3.348) 3.397 3.510 ( -1.369 -0.831 -0.274) 1.625 3.559 ( -1.840 -1.298 3.536) 4.192 3.617 ( -0.563 2.519 0.789) 2.699 3.667 ( 0.071 3.002 1.017) 3.171 3.687 ( -1.531 0.837 0.069) 1.746 3.748 ( 1.659 -2.704 -2.568) 4.082 3.798 ( 2.313 0.873 1.264) 2.777 3.799 ( 0.214 -1.273 3.195) 3.446 3.827 ( -1.652 0.858 3.724) 4.163 3.882 ( 0.269 0.491 -0.358) 0.665 3.890 ( 1.424 0.731 0.150) 1.608 3.947 ( -1.915 -0.213 1.215) 2.277 3.974 ( -2.116 -0.039 -1.160) 2.413 4.029 ( 2.596 -0.790 -1.832) 3.274 4.041 ( -2.673 -2.303 -0.818) 3.622 4.081 ( 2.473 0.385 -1.594) 2.967 4.133 ( -0.339 -2.187 0.525) 2.275 4.176 ( -0.713 -3.407 1.673) 3.862 4.309 ( -0.779 1.092 -1.298) 1.867 4.392 ( -4.405 -0.422 -3.811) 5.840 4.401 ( 1.078 -0.208 1.042) 1.514 4.437 ( -0.785 0.568 0.374) 1.039 4.450 ( 1.150 1.408 0.504) 1.887 4.517 ( 2.770 0.960 -0.693) 3.012 4.591 ( 0.164 -0.620 0.537) 0.836 4.653 ( 0.247 0.186 0.714) 0.778 4.807 ( -2.891 0.753 1.001) 3.151 4.842 ( 6.697 1.888 -1.070) 7.040 4.873 ( -3.859 0.448 0.193) 3.889 4.964 ( 2.099 -4.239 -2.025) 5.146 6.133 ( 0.032 0.895 0.009) 0.895 6.174 ( 1.135 -0.160 -0.190) 1.161 6.266 ( -0.236 5.194 -1.685) 5.465 6.292 ( 0.413 3.805 -1.578) 4.139 6.453 ( 0.056 0.734 0.941) 1.195 6.551 ( 1.554 1.232 -1.842) 2.706 6.651 ( -1.715 -2.754 5.811) 6.655 6.713 ( -0.205 0.205 1.023) 1.063 6.753 ( 0.137 -0.822 -1.139) 1.411 6.877 ( 0.033 -0.257 -2.967) 2.978 6.891 ( -0.807 0.191 1.464) 1.683 6.962 ( -0.750 1.384 0.314) 1.605 7.011 ( 0.904 3.230 2.245) 4.036 7.120 ( 2.421 2.828 2.050) 4.250 7.196 ( -4.318 1.397 -2.755) 5.309 7.259 ( -1.709 5.015 -8.703) 10.189 7.613 ( -1.504 -2.867 7.461) 8.133 7.778 ( 1.363 -8.738 2.930) 9.317 7.981 ( 0.982 -1.555 -1.146) 2.167 7.999 ( -1.279 -0.954 -3.558) 3.900 8.023 ( -0.101 -0.622 0.554) 0.839 8.099 ( 1.503 -3.328 -2.666) 4.521 8.328 ( 1.573 0.812 1.028) 2.047 8.362 ( 0.460 -0.093 -0.650) 0.801 ======================= Grid point 40 (18/40) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 8.830 7.136 3.339) 11.834 0.619 ( 7.119 6.289 6.542) 11.534 0.680 ( -3.370 3.234 -5.194) 6.985 0.741 ( -0.876 2.550 -0.031) 2.697 0.821 ( 0.218 5.721 1.012) 5.814 0.899 ( -1.358 5.603 -0.883) 5.832 0.974 ( 0.962 1.669 2.996) 3.562 1.003 ( -1.215 4.492 -3.101) 5.593 1.094 ( 5.675 8.194 0.155) 9.968 1.189 ( -1.762 -0.728 3.838) 4.286 1.242 ( 0.136 6.127 -0.794) 6.180 1.301 ( -0.185 -0.738 -1.429) 1.619 1.306 ( 4.264 3.609 -1.481) 5.779 1.369 ( 0.296 -1.004 1.567) 1.884 1.417 ( 0.721 -0.057 -0.057) 0.726 1.517 ( -1.146 -1.621 -2.636) 3.300 1.525 ( -0.011 -3.867 0.850) 3.959 1.618 ( -0.043 1.483 1.149) 1.876 1.642 ( -1.896 -5.989 5.998) 8.685 1.683 ( -2.396 -3.897 -0.047) 4.575 1.708 ( -1.844 -3.436 1.574) 4.205 1.734 ( 0.321 -3.652 -1.963) 4.159 1.793 ( -5.915 -1.840 0.664) 6.230 1.815 ( -3.097 2.036 -0.915) 3.818 1.888 ( 0.505 -2.145 -0.294) 2.223 1.955 ( 1.728 -5.140 -2.600) 6.014 1.975 ( 0.214 -6.043 -2.745) 6.641 1.983 ( 1.343 -4.879 -2.140) 5.494 2.001 ( -2.479 0.532 -1.144) 2.781 2.044 ( -2.386 -0.602 -0.021) 2.461 2.099 ( 1.545 -1.270 -4.361) 4.797 2.163 ( 0.823 0.304 -0.130) 0.887 2.192 ( -2.263 3.447 -0.521) 4.156 2.231 ( 3.077 -3.258 -0.497) 4.509 2.279 ( -2.937 0.050 0.431) 2.969 2.286 ( 0.058 -0.900 0.757) 1.177 2.324 ( 2.702 2.124 -1.173) 3.632 2.366 ( 3.080 -1.057 -0.431) 3.285 2.400 ( -1.799 1.260 0.754) 2.322 2.414 ( 3.590 3.757 -2.345) 5.701 2.490 ( 2.905 -2.210 1.609) 3.989 2.497 ( -2.347 0.749 -0.429) 2.501 2.566 ( 0.751 -0.272 0.977) 1.262 2.571 ( -1.204 -1.082 -1.135) 1.977 2.618 ( -0.854 -1.911 2.005) 2.898 2.672 ( 2.680 2.232 -4.918) 6.029 2.702 ( -1.615 0.292 -0.081) 1.643 2.792 ( -1.868 2.618 1.164) 3.420 2.823 ( -0.661 2.997 -0.676) 3.142 2.873 ( -0.055 -2.680 3.655) 4.532 2.882 ( -0.322 -1.074 -2.104) 2.384 2.944 ( 0.900 -1.000 1.052) 1.708 2.960 ( -1.255 0.646 -2.927) 3.249 3.012 ( -0.047 1.813 0.414) 1.860 3.050 ( -1.904 0.472 2.347) 3.059 3.075 ( 1.874 3.176 0.310) 3.701 3.133 ( 0.342 -0.467 0.816) 1.001 3.146 ( -0.066 1.031 -2.204) 2.434 3.188 ( 2.749 -0.928 -1.386) 3.215 3.245 ( 0.839 -0.829 -0.316) 1.221 3.291 ( -3.122 1.856 -1.748) 4.031 3.302 ( -3.100 0.982 0.340) 3.270 3.356 ( -1.649 -1.298 5.770) 6.140 3.378 ( -1.246 -0.717 2.084) 2.532 3.438 ( -3.807 2.250 1.654) 4.721 3.482 ( 0.473 2.757 0.482) 2.838 3.484 ( -2.012 0.359 -2.315) 3.088 3.567 ( 0.280 1.374 3.675) 3.934 3.644 ( 3.288 1.377 -1.908) 4.044 3.680 ( 0.998 -1.834 1.395) 2.511 3.735 ( -1.709 1.155 -2.523) 3.258 3.765 ( -1.279 3.058 3.162) 4.581 3.792 ( 3.845 -1.457 0.838) 4.196 3.806 ( -1.563 -2.163 1.877) 3.262 3.851 ( 0.708 0.194 2.345) 2.457 3.872 ( -0.315 -3.084 0.239) 3.109 3.895 ( -1.759 -3.768 -0.459) 4.184 3.954 ( -0.299 -1.005 -2.399) 2.619 3.976 ( 3.099 1.021 1.165) 3.465 3.993 ( 0.310 0.556 -0.133) 0.650 4.065 ( 1.205 -3.290 0.755) 3.584 4.116 ( 1.671 0.144 -2.514) 3.022 4.143 ( 0.517 0.161 0.453) 0.706 4.247 ( 5.042 -1.649 1.913) 5.639 4.306 ( -1.236 2.615 -2.093) 3.570 4.316 ( 2.612 0.542 1.265) 2.952 4.396 ( -1.483 -0.888 0.184) 1.738 4.455 ( 0.297 -0.146 1.264) 1.307 4.464 ( 0.550 -0.097 0.484) 0.739 4.502 ( -4.445 2.373 -1.183) 5.176 4.547 ( -2.979 -2.046 -0.268) 3.624 4.664 ( 1.361 3.780 -1.370) 4.245 4.785 ( -2.364 -0.755 1.492) 2.896 4.819 ( -0.161 -1.961 -1.565) 2.514 4.923 ( 2.113 0.968 -0.618) 2.405 5.020 ( 4.211 -5.181 -2.420) 7.102 6.135 ( 0.231 0.946 -0.089) 0.978 6.190 ( 0.759 -0.173 -1.444) 1.640 6.251 ( -0.136 4.714 -0.301) 4.726 6.290 ( 0.311 3.174 -1.101) 3.374 6.445 ( -1.225 1.510 0.703) 2.067 6.544 ( -0.118 1.255 -2.887) 3.150 6.654 ( -2.244 -2.374 6.363) 7.152 6.726 ( 0.569 0.934 0.819) 1.366 6.757 ( 0.777 0.253 -1.034) 1.319 6.853 ( 0.485 0.904 -0.893) 1.360 6.899 ( -1.494 1.216 1.053) 2.195 6.929 ( -1.549 1.275 0.078) 2.008 7.036 ( -2.786 6.350 -0.211) 6.938 7.124 ( 4.738 1.224 2.482) 5.487 7.213 ( 2.375 6.480 -3.543) 7.758 7.249 ( 3.787 -3.975 -0.944) 5.571 7.612 ( -3.342 -2.517 6.691) 7.892 7.778 ( -1.987 -8.505 -0.160) 8.735 7.937 ( -2.098 -1.839 -2.318) 3.627 8.000 ( 0.924 -0.869 -0.312) 1.307 8.018 ( -0.440 0.329 0.403) 0.681 8.120 ( 2.148 -6.899 -2.371) 7.605 8.350 ( 0.404 1.340 -1.184) 1.833 8.365 ( 0.353 -0.202 -0.862) 0.953 ======================= Grid point 41 (19/40) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -8.145 7.865 -1.184) 11.385 0.685 ( -0.385 4.862 3.455) 5.977 0.766 ( -7.847 7.167 1.422) 10.722 0.781 ( 3.991 4.436 2.812) 6.597 0.835 ( 2.117 1.115 0.211) 2.402 0.853 ( 4.763 6.620 0.759) 8.190 0.978 ( -0.245 0.383 -3.294) 3.325 1.007 ( 5.801 -0.182 -1.963) 6.127 1.114 ( -1.401 3.243 -2.410) 4.276 1.147 ( -0.847 2.289 -5.189) 5.734 1.227 ( -12.268 4.686 0.516) 13.143 1.292 ( 2.941 -1.409 2.789) 4.292 1.356 ( 2.469 -0.220 -1.545) 2.921 1.390 ( -0.516 -0.577 2.035) 2.177 1.453 ( 1.785 1.429 3.164) 3.903 1.496 ( -2.583 -1.275 2.629) 3.900 1.583 ( 5.963 1.463 -0.629) 6.172 1.607 ( -2.097 -2.202 -1.179) 3.261 1.622 ( -2.748 -3.691 1.324) 4.788 1.676 ( 3.339 -1.264 2.063) 4.123 1.689 ( 0.438 -2.823 2.036) 3.508 1.709 ( -1.108 -2.087 2.896) 3.737 1.752 ( 1.676 -1.752 0.035) 2.425 1.789 ( -0.533 1.396 1.843) 2.372 1.878 ( -1.178 -2.896 -1.678) 3.548 1.908 ( -0.429 -3.375 -3.523) 4.898 1.928 ( -1.195 -6.295 -7.411) 9.797 1.933 ( -1.446 -2.487 -1.694) 3.339 2.004 ( 0.738 -1.475 -1.963) 2.564 2.068 ( 1.642 0.729 1.371) 2.260 2.112 ( 3.261 0.101 -4.988) 5.960 2.149 ( -0.358 -1.985 -0.471) 2.071 2.185 ( 0.319 5.913 2.007) 6.252 2.222 ( -2.220 -1.867 -0.406) 2.929 2.280 ( 1.576 -3.782 -1.670) 4.425 2.325 ( 1.508 0.389 0.464) 1.625 2.339 ( -0.693 -1.436 -0.087) 1.597 2.389 ( 1.054 0.440 0.326) 1.188 2.437 ( 1.492 1.270 3.065) 3.638 2.455 ( 0.464 2.752 -0.115) 2.794 2.470 ( 0.644 0.490 -3.331) 3.428 2.527 ( -0.130 -1.836 2.703) 3.270 2.565 ( -2.014 -1.761 1.997) 3.338 2.583 ( 2.404 -1.440 1.792) 3.326 2.621 ( 0.132 -1.103 0.187) 1.126 2.658 ( -0.632 5.815 -4.833) 7.587 2.691 ( -0.015 1.179 0.371) 1.236 2.769 ( 1.457 -0.249 -1.230) 1.923 2.791 ( -1.448 -0.841 1.519) 2.261 2.852 ( -1.105 -0.472 -1.614) 2.013 2.891 ( -0.005 -1.114 -1.186) 1.627 2.923 ( 1.227 -0.431 -2.538) 2.852 2.971 ( -0.173 1.797 -1.529) 2.366 3.012 ( -1.950 0.794 1.724) 2.721 3.056 ( 1.910 -0.125 1.119) 2.217 3.067 ( -3.734 1.118 -2.841) 4.823 3.106 ( -0.981 2.693 0.879) 2.997 3.134 ( 0.495 -0.474 -2.788) 2.871 3.191 ( 0.144 4.509 -3.255) 5.563 3.219 ( 0.563 0.966 3.086) 3.283 3.266 ( -1.036 0.958 -0.538) 1.510 3.329 ( 0.848 -1.096 4.941) 5.132 3.355 ( -2.601 1.840 4.300) 5.351 3.408 ( 2.066 1.510 2.019) 3.259 3.418 ( 2.449 0.910 4.415) 5.130 3.464 ( 0.055 -3.667 1.358) 3.910 3.509 ( 0.643 0.106 -0.348) 0.739 3.578 ( -0.009 4.991 1.419) 5.189 3.615 ( -3.560 1.732 -1.668) 4.296 3.670 ( -1.666 -1.581 -4.043) 4.650 3.715 ( 0.852 -0.567 -5.412) 5.508 3.751 ( 0.389 -1.016 -1.315) 1.707 3.796 ( -3.748 -3.434 2.418) 5.630 3.810 ( -1.045 0.993 3.340) 3.637 3.848 ( 0.479 -2.579 2.776) 3.819 3.871 ( -0.824 -3.083 1.680) 3.606 3.920 ( -0.280 -3.262 0.334) 3.291 3.955 ( 1.890 -2.115 -1.423) 3.173 3.997 ( 0.476 1.008 0.322) 1.160 4.031 ( 2.127 0.371 0.016) 2.159 4.102 ( 1.543 -0.828 1.461) 2.280 4.138 ( -0.452 2.476 -0.178) 2.523 4.150 ( 1.482 -0.350 3.010) 3.373 4.269 ( -4.645 7.246 0.749) 8.640 4.300 ( -1.056 -3.483 -2.584) 4.463 4.339 ( -0.703 1.493 -3.249) 3.644 4.392 ( 0.809 0.525 -0.528) 1.100 4.438 ( 2.392 -0.379 1.963) 3.117 4.465 ( 0.716 -1.209 0.227) 1.424 4.502 ( -0.047 0.416 2.026) 2.069 4.519 ( 0.933 0.823 2.902) 3.157 4.658 ( -0.216 4.616 -2.630) 5.317 4.745 ( -2.526 -2.650 0.603) 3.711 4.826 ( 2.473 -4.433 -2.949) 5.871 4.935 ( -0.462 -0.574 0.104) 0.745 5.052 ( 0.927 -4.731 -3.467) 5.939 6.140 ( 0.281 1.116 -0.142) 1.160 6.178 ( -0.601 0.241 -1.581) 1.708 6.260 ( 0.842 4.329 -0.012) 4.410 6.290 ( 0.301 3.668 -0.199) 3.686 6.427 ( -0.557 1.222 -0.135) 1.349 6.522 ( 0.454 0.921 -3.303) 3.459 6.651 ( -2.687 -2.094 6.286) 7.150 6.736 ( -0.158 1.719 0.516) 1.801 6.764 ( 0.425 1.731 -0.912) 2.002 6.864 ( -1.633 2.464 0.421) 2.986 6.875 ( 1.440 2.235 0.001) 2.658 6.918 ( 1.043 1.689 0.874) 2.169 7.020 ( 0.048 1.465 0.874) 1.706 7.165 ( -1.707 0.340 -4.931) 5.229 7.250 ( 2.497 1.365 4.883) 5.651 7.340 ( 4.261 -2.028 0.804) 4.787 7.576 ( -4.463 -2.345 4.638) 6.850 7.719 ( -2.006 -8.868 -2.155) 9.344 7.929 ( 2.059 -1.716 0.378) 2.707 8.011 ( 0.376 -0.349 -0.106) 0.524 8.015 ( -0.047 0.616 0.162) 0.638 8.133 ( 1.107 -5.037 -3.599) 6.289 8.335 ( -0.601 1.361 -1.835) 2.362 8.362 ( 0.161 -0.368 -1.098) 1.169 ======================= Grid point 42 (20/40) ======================= q-point: (-0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( -3.779 9.219 8.318) 12.980 0.540 ( -12.594 7.009 5.471) 15.416 0.697 ( -1.734 9.583 1.753) 9.895 0.833 ( -1.342 2.705 -4.930) 5.781 0.837 ( 1.767 5.139 -4.314) 6.939 0.907 ( -1.858 7.282 0.713) 7.549 0.922 ( -5.412 8.840 1.499) 10.473 1.028 ( -2.556 -1.366 -6.059) 6.717 1.070 ( 5.363 2.444 4.696) 7.536 1.131 ( 0.721 2.221 -2.478) 3.405 1.205 ( 4.830 2.062 3.751) 6.454 1.275 ( -2.093 2.855 2.352) 4.250 1.390 ( 1.925 -1.029 -0.495) 2.239 1.409 ( -4.537 -1.082 0.049) 4.665 1.443 ( 0.590 -3.836 -2.322) 4.523 1.456 ( -0.815 1.762 0.539) 2.015 1.543 ( -2.506 0.681 -1.711) 3.110 1.604 ( 0.733 -4.241 0.731) 4.366 1.645 ( -0.541 -3.598 1.455) 3.918 1.739 ( 0.083 -6.016 3.253) 6.840 1.742 ( 0.757 0.593 3.154) 3.297 1.768 ( 2.487 -6.606 1.525) 7.222 1.797 ( -0.469 -0.206 0.734) 0.895 1.816 ( 5.893 -1.315 -2.216) 6.431 1.852 ( -0.827 -4.331 -4.920) 6.607 1.884 ( 2.500 1.995 1.434) 3.505 1.909 ( 3.486 -2.873 -2.766) 5.297 1.981 ( -0.617 -2.704 -1.138) 2.998 1.990 ( 5.652 -2.826 0.047) 6.319 2.076 ( 0.417 2.141 -2.424) 3.261 2.119 ( -2.325 2.849 0.042) 3.677 2.147 ( 0.947 -2.702 0.313) 2.880 2.213 ( -0.066 2.563 -0.107) 2.566 2.217 ( 2.164 1.658 -1.971) 3.364 2.254 ( -1.843 -3.960 -1.958) 4.786 2.324 ( -0.153 -2.731 -1.660) 3.200 2.348 ( 1.760 -3.066 0.675) 3.599 2.392 ( -2.507 -4.191 1.720) 5.177 2.415 ( -0.944 4.687 -0.592) 4.817 2.457 ( -0.202 0.705 -2.375) 2.486 2.477 ( 0.306 2.572 -2.241) 3.425 2.538 ( -1.603 3.761 -0.197) 4.093 2.547 ( -0.986 0.812 -0.520) 1.379 2.606 ( 1.537 0.613 1.121) 1.999 2.636 ( 1.500 -0.338 4.036) 4.319 2.644 ( -0.120 0.772 0.650) 1.017 2.687 ( 0.098 1.296 -1.625) 2.081 2.759 ( -2.678 -0.754 -4.694) 5.457 2.777 ( -0.275 -1.348 0.782) 1.583 2.857 ( 0.904 -1.596 1.983) 2.701 2.889 ( -1.447 0.014 -2.207) 2.639 2.922 ( 0.914 -0.536 2.389) 2.613 2.963 ( 1.915 2.585 -2.145) 3.867 2.995 ( -0.668 0.515 2.062) 2.228 3.027 ( 1.709 -1.236 -0.657) 2.209 3.078 ( 0.660 -0.149 -0.644) 0.935 3.115 ( 2.721 1.424 -0.835) 3.182 3.133 ( 0.044 -0.656 -0.231) 0.697 3.200 ( -1.051 0.489 -0.571) 1.292 3.249 ( 0.759 -1.959 -0.122) 2.104 3.264 ( 2.567 5.006 0.458) 5.644 3.359 ( 1.922 2.159 3.934) 4.882 3.364 ( -0.531 1.310 -1.428) 2.010 3.423 ( -4.400 -1.257 -1.424) 4.793 3.461 ( -1.305 -1.309 3.173) 3.672 3.479 ( 0.279 -0.045 2.230) 2.248 3.511 ( 1.947 -0.796 6.867) 7.182 3.564 ( -4.529 -1.684 -0.994) 4.933 3.609 ( 2.202 3.229 -0.187) 3.913 3.660 ( -0.400 0.504 -0.130) 0.657 3.683 ( 5.226 1.812 -0.125) 5.533 3.740 ( -0.478 -4.040 1.073) 4.207 3.746 ( -0.717 -0.192 -2.770) 2.868 3.809 ( -2.099 0.296 0.811) 2.269 3.845 ( -2.369 1.490 3.897) 4.798 3.867 ( -1.083 -1.869 1.808) 2.817 3.945 ( -2.089 -0.596 -1.427) 2.599 3.956 ( 1.876 -2.424 0.855) 3.182 3.989 ( -0.456 -1.784 -0.124) 1.845 4.034 ( -1.333 -0.913 -0.505) 1.693 4.097 ( -3.463 2.084 -3.207) 5.159 4.112 ( -2.555 2.354 -1.088) 3.641 4.144 ( -2.530 -1.539 1.909) 3.523 4.198 ( -0.479 -0.274 2.117) 2.188 4.314 ( -0.146 -1.703 -0.748) 1.866 4.323 ( 3.973 3.884 2.074) 5.931 4.400 ( 0.257 -0.164 0.476) 0.565 4.448 ( 1.014 2.432 -2.036) 3.330 4.499 ( -0.775 0.294 -1.152) 1.419 4.517 ( -0.826 -1.161 1.741) 2.250 4.578 ( 1.831 1.314 0.543) 2.319 4.632 ( -0.556 1.518 -1.860) 2.464 4.726 ( 2.956 -0.981 0.441) 3.146 4.858 ( -0.208 -3.805 1.519) 4.102 4.914 ( -0.191 -2.594 -2.779) 3.806 5.003 ( -3.123 -2.017 -3.419) 5.051 6.138 ( -0.335 1.087 -0.501) 1.243 6.162 ( -0.031 0.100 -0.081) 0.132 6.271 ( 0.557 4.863 -0.838) 4.966 6.295 ( 0.441 4.580 -1.170) 4.747 6.432 ( 0.961 0.618 0.598) 1.290 6.524 ( 1.827 0.619 -2.179) 2.910 6.645 ( -2.109 -2.043 5.602) 6.325 6.724 ( -1.314 1.218 0.708) 1.926 6.760 ( 0.044 0.753 -0.817) 1.112 6.860 ( 0.497 3.311 0.943) 3.478 6.909 ( 2.270 -0.201 -2.058) 3.071 6.951 ( 0.078 1.135 1.811) 2.138 7.027 ( -0.263 1.614 0.218) 1.650 7.082 ( -2.200 0.410 -1.106) 2.496 7.281 ( -2.865 -0.880 0.644) 3.066 7.365 ( -0.339 0.587 -4.791) 4.839 7.568 ( -0.114 -3.663 6.630) 7.575 7.707 ( 1.728 -7.692 1.798) 8.087 7.975 ( 1.152 -1.879 -0.415) 2.243 8.015 ( 0.156 0.213 0.302) 0.401 8.025 ( 0.969 -1.054 -0.339) 1.472 8.108 ( 0.277 -0.205 -6.011) 6.021 8.311 ( -0.730 0.429 0.226) 0.876 8.359 ( 0.310 -0.297 -0.908) 1.005 ======================= Grid point 43 (21/40) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 1.722 8.062 3.483) 8.950 0.704 ( 1.840 11.457 2.670) 11.907 0.848 ( -0.744 4.616 -2.555) 5.328 0.902 ( 1.295 8.692 -7.891) 11.810 0.934 ( 1.323 1.227 -3.950) 4.343 0.965 ( 0.895 3.387 -0.187) 3.508 1.013 ( -0.007 2.175 4.274) 4.796 1.141 ( 0.427 5.254 4.376) 6.851 1.149 ( -3.841 3.954 1.399) 5.687 1.229 ( 1.126 3.107 -0.378) 3.326 1.279 ( 0.974 -2.360 -0.194) 2.560 1.300 ( 0.540 -1.803 2.758) 3.339 1.374 ( -0.595 0.340 -2.444) 2.538 1.390 ( -3.501 -2.114 1.726) 4.439 1.428 ( -0.599 -2.152 1.957) 2.970 1.440 ( 0.741 -0.937 -2.718) 2.969 1.474 ( -0.217 -1.914 2.034) 2.801 1.533 ( -1.587 0.100 4.241) 4.529 1.584 ( -0.210 -1.364 -2.988) 3.291 1.624 ( 1.371 -1.692 -5.032) 5.483 1.654 ( 2.448 -3.514 -1.946) 4.704 1.722 ( 0.151 -3.381 1.005) 3.531 1.762 ( -0.053 0.981 -1.897) 2.136 1.819 ( -0.367 -2.959 -0.972) 3.137 1.838 ( 2.292 -1.334 -2.481) 3.631 1.858 ( -1.157 0.310 -0.684) 1.380 1.884 ( -0.137 -2.990 -1.886) 3.538 1.969 ( -1.165 -1.073 -1.557) 2.221 1.996 ( 2.871 -2.310 -1.136) 3.856 2.040 ( 0.628 -3.439 2.254) 4.160 2.081 ( 1.126 0.281 -4.781) 4.920 2.112 ( -1.015 -4.482 0.914) 4.686 2.170 ( -1.785 0.414 -4.486) 4.846 2.212 ( -0.446 -1.364 2.292) 2.705 2.256 ( 1.451 0.742 2.396) 2.897 2.275 ( 0.722 -1.301 3.311) 3.630 2.300 ( 4.592 0.816 0.415) 4.683 2.409 ( -3.886 1.680 4.126) 5.911 2.419 ( -2.508 0.447 -1.728) 3.079 2.460 ( -1.673 -1.219 2.262) 3.066 2.499 ( 2.243 0.197 0.032) 2.251 2.549 ( 2.911 0.901 -1.195) 3.273 2.579 ( -4.807 0.047 1.111) 4.934 2.633 ( -1.358 0.742 1.134) 1.919 2.653 ( -1.122 5.202 -1.217) 5.459 2.672 ( -2.912 3.318 -1.295) 4.600 2.711 ( 0.538 3.812 -2.426) 4.550 2.785 ( 3.055 0.884 2.016) 3.766 2.820 ( 3.555 -0.641 0.351) 3.630 2.847 ( -0.904 0.498 1.158) 1.551 2.880 ( 0.325 -1.370 1.099) 1.786 2.915 ( -0.793 -2.721 2.091) 3.522 2.971 ( -2.647 -1.241 -1.030) 3.100 3.006 ( 0.181 -1.777 2.988) 3.481 3.067 ( 3.278 -2.928 -0.816) 4.471 3.077 ( -1.278 -0.889 0.831) 1.764 3.093 ( 2.357 1.984 0.096) 3.083 3.116 ( -0.122 -1.337 -2.181) 2.561 3.170 ( 1.235 0.071 -3.165) 3.398 3.244 ( 0.798 -0.515 -5.023) 5.112 3.321 ( 0.818 3.437 -2.713) 4.454 3.335 ( -1.319 0.111 1.104) 1.724 3.362 ( -3.075 -1.051 -1.148) 3.446 3.463 ( -2.892 2.679 2.093) 4.463 3.487 ( 2.299 0.227 1.119) 2.567 3.510 ( 2.318 1.551 2.735) 3.906 3.546 ( -1.652 0.876 3.919) 4.342 3.586 ( 0.745 3.998 0.416) 4.088 3.605 ( 4.506 -3.157 -0.774) 5.556 3.634 ( 0.740 -4.330 -0.768) 4.460 3.676 ( -0.776 -1.851 -0.109) 2.010 3.692 ( -3.582 -2.022 -2.549) 4.839 3.766 ( -1.517 -1.814 1.357) 2.727 3.821 ( -0.477 0.166 1.572) 1.651 3.846 ( -0.584 0.956 3.980) 4.135 3.886 ( 1.441 3.856 1.404) 4.349 3.924 ( -2.684 -1.399 -0.324) 3.044 3.949 ( 1.324 0.518 -0.438) 1.488 3.980 ( 0.696 -0.209 1.789) 1.931 4.010 ( -0.369 -0.524 -0.743) 0.981 4.042 ( -2.131 2.747 1.111) 3.650 4.091 ( -0.310 -0.858 -2.411) 2.578 4.144 ( -0.035 2.964 -0.930) 3.106 4.167 ( 2.738 2.371 -0.092) 3.623 4.290 ( -0.642 -1.014 1.346) 1.804 4.350 ( -2.014 -2.390 2.440) 3.965 4.394 ( 2.310 -1.854 -0.511) 3.005 4.427 ( -3.071 -2.663 -0.128) 4.067 4.467 ( 0.061 0.408 -2.006) 2.048 4.533 ( 3.715 -0.194 -0.084) 3.721 4.595 ( -1.722 2.767 -0.352) 3.279 4.685 ( -2.112 2.579 -0.327) 3.350 4.780 ( 0.112 -2.229 -0.100) 2.234 4.848 ( 1.520 -4.836 -0.940) 5.155 4.882 ( 4.483 1.652 0.013) 4.777 4.910 ( -3.208 0.828 0.021) 3.313 6.161 ( 0.127 1.406 0.173) 1.423 6.182 ( 0.530 0.529 0.086) 0.754 6.354 ( -0.604 2.650 -2.087) 3.427 6.363 ( -0.748 2.686 -1.560) 3.195 6.482 ( 0.529 1.819 2.075) 2.810 6.550 ( 0.157 -1.084 3.882) 4.034 6.658 ( 0.437 2.577 -0.121) 2.616 6.720 ( 0.196 0.280 0.545) 0.644 6.743 ( -0.341 -0.049 -0.947) 1.008 6.843 ( 1.002 -2.567 -4.043) 4.892 6.910 ( -0.496 1.468 1.298) 2.021 6.977 ( -0.579 -0.352 -0.488) 0.835 7.084 ( 1.301 3.046 1.944) 3.841 7.128 ( -0.015 -0.255 2.293) 2.307 7.267 ( -3.518 4.507 -0.586) 5.748 7.342 ( 1.472 1.863 -5.091) 5.618 7.543 ( 2.378 -3.287 3.228) 5.185 7.599 ( 1.456 -7.551 2.108) 7.973 7.901 ( -0.539 -3.086 -1.093) 3.318 7.958 ( -2.961 -3.014 -2.753) 5.043 8.030 ( -0.038 0.762 0.152) 0.778 8.058 ( -0.909 -0.684 -1.740) 2.079 8.335 ( 1.222 0.133 1.176) 1.701 8.354 ( 0.393 -0.585 -0.017) 0.705 ======================= Grid point 44 (22/40) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 2.024 5.231 -0.223) 5.613 0.771 ( 4.301 7.297 0.613) 8.493 0.842 ( 1.148 9.687 -1.105) 9.818 0.858 ( -1.608 5.855 -2.135) 6.437 0.933 ( 0.788 4.607 -1.148) 4.813 0.986 ( -0.443 3.296 -2.433) 4.120 1.017 ( -1.190 3.224 -0.213) 3.443 1.124 ( 1.865 -0.276 3.081) 3.612 1.163 ( -5.656 3.115 1.725) 6.683 1.211 ( 0.332 0.004 1.445) 1.483 1.256 ( -5.255 0.900 -1.487) 5.535 1.310 ( 2.160 -3.195 -0.226) 3.863 1.323 ( 1.282 -0.201 -0.295) 1.331 1.400 ( -0.424 -3.250 2.659) 4.220 1.421 ( 1.681 -0.709 -0.810) 1.996 1.459 ( 0.916 -0.447 -0.309) 1.065 1.503 ( 0.372 -4.478 3.188) 5.509 1.542 ( 0.425 2.867 2.495) 3.824 1.594 ( 1.503 1.320 -2.991) 3.598 1.622 ( -1.677 -1.997 -1.310) 2.919 1.646 ( 1.730 -4.231 -2.251) 5.095 1.724 ( -1.642 -4.501 0.696) 4.841 1.752 ( -0.520 -0.337 -0.322) 0.698 1.796 ( -1.687 -1.329 -2.575) 3.353 1.822 ( 1.856 -3.437 -0.939) 4.017 1.859 ( -1.417 1.553 -0.286) 2.122 1.875 ( 1.324 -0.662 -1.124) 1.858 1.917 ( 0.805 -1.794 -3.429) 3.953 1.973 ( -2.036 -1.536 -3.311) 4.179 2.048 ( -2.544 -2.724 0.461) 3.755 2.067 ( -2.020 0.616 -1.271) 2.465 2.097 ( 0.990 -2.193 -2.103) 3.195 2.161 ( 3.268 -1.645 -1.031) 3.801 2.243 ( 1.124 -2.602 3.361) 4.396 2.275 ( -1.535 -0.776 -0.496) 1.791 2.327 ( -0.014 0.183 -0.150) 0.238 2.342 ( 1.298 2.581 3.815) 4.785 2.399 ( -1.022 1.926 5.542) 5.955 2.410 ( -3.234 -0.545 0.107) 3.282 2.435 ( 2.948 1.307 -0.565) 3.274 2.481 ( -1.693 -0.911 0.625) 2.022 2.541 ( 0.180 1.157 -0.099) 1.175 2.561 ( -0.318 0.830 -0.882) 1.252 2.601 ( -1.855 3.345 0.301) 3.837 2.629 ( 0.108 5.557 -1.366) 5.724 2.642 ( -0.078 -2.079 0.786) 2.224 2.754 ( 3.734 3.903 -2.175) 5.823 2.797 ( -2.660 -1.290 -1.407) 3.274 2.828 ( -2.076 -0.968 4.576) 5.117 2.867 ( -0.777 -0.908 -0.199) 1.211 2.909 ( 4.659 0.569 -2.501) 5.319 2.929 ( 2.173 -0.743 2.421) 3.337 2.964 ( -0.778 -0.382 0.555) 1.029 2.992 ( -0.733 -1.541 0.673) 1.834 3.057 ( -1.609 -1.258 3.260) 3.847 3.107 ( 0.254 1.075 -1.754) 2.073 3.141 ( 1.559 0.127 -1.196) 1.969 3.156 ( 3.176 -2.539 -1.280) 4.263 3.174 ( 1.017 -0.095 -3.863) 3.996 3.223 ( 3.149 -0.156 -1.426) 3.460 3.282 ( -1.080 0.319 0.284) 1.161 3.321 ( -0.177 0.199 -1.297) 1.324 3.375 ( -0.220 2.651 2.212) 3.459 3.411 ( -1.327 2.781 0.226) 3.090 3.468 ( -5.682 -0.437 -1.429) 5.876 3.489 ( -3.858 1.486 0.695) 4.192 3.544 ( -0.828 -1.921 1.499) 2.574 3.568 ( -0.070 3.543 -1.059) 3.698 3.626 ( -0.773 -5.483 0.505) 5.560 3.663 ( 2.851 -2.954 0.061) 4.106 3.681 ( 2.803 -3.200 -1.558) 4.530 3.701 ( 1.059 0.465 -0.002) 1.157 3.778 ( 0.888 -2.822 2.188) 3.679 3.812 ( -0.861 1.505 2.544) 3.079 3.849 ( -1.313 0.750 1.891) 2.422 3.892 ( -3.878 2.748 1.019) 4.861 3.903 ( -1.112 0.875 -0.273) 1.441 3.943 ( -0.490 0.357 0.448) 0.753 4.001 ( 2.563 -0.029 -0.872) 2.707 4.007 ( 0.518 1.109 3.586) 3.789 4.032 ( 0.424 1.824 1.289) 2.273 4.105 ( 1.386 0.454 -2.159) 2.606 4.145 ( 1.379 0.496 -0.589) 1.580 4.252 ( 3.060 -0.975 -2.018) 3.793 4.301 ( 1.555 -0.742 0.443) 1.779 4.325 ( 0.141 0.581 2.435) 2.507 4.360 ( -2.539 -2.918 -0.196) 3.873 4.431 ( 1.182 -2.272 -0.806) 2.685 4.495 ( 1.662 2.639 1.773) 3.587 4.535 ( -1.095 2.757 -0.886) 3.096 4.587 ( -2.019 3.829 -0.664) 4.379 4.664 ( 1.637 -1.645 0.799) 2.455 4.764 ( -1.184 -2.961 -1.890) 3.707 4.833 ( -3.144 1.913 -1.376) 3.929 4.874 ( 0.522 -3.822 1.159) 4.028 4.952 ( 2.502 -1.314 -0.811) 2.939 6.166 ( 0.314 1.503 -0.094) 1.538 6.193 ( 0.446 0.227 -0.395) 0.638 6.336 ( -0.167 2.735 -0.564) 2.797 6.345 ( -0.021 1.852 -0.531) 1.927 6.490 ( -1.141 2.345 1.453) 2.986 6.557 ( -1.462 -0.435 2.160) 2.644 6.653 ( -0.525 2.176 -0.188) 2.246 6.747 ( 1.625 -0.000 -1.178) 2.007 6.773 ( 3.340 1.650 -0.271) 3.735 6.851 ( 2.722 -0.853 -3.095) 4.209 6.923 ( 0.091 1.325 1.720) 2.173 6.955 ( -0.701 1.285 0.275) 1.490 7.141 ( 2.893 -0.108 2.326) 3.714 7.158 ( 0.812 -2.087 -0.129) 2.243 7.161 ( -5.365 3.155 -0.375) 6.235 7.333 ( -0.369 1.914 -0.889) 2.143 7.523 ( -3.741 -3.456 -2.401) 5.630 7.645 ( 0.655 -3.260 1.982) 3.871 7.870 ( -2.321 -3.329 -2.181) 4.607 7.927 ( 2.140 -4.750 2.005) 5.583 8.030 ( -0.076 0.700 0.047) 0.705 8.048 ( 0.286 -0.521 -0.155) 0.614 8.357 ( 0.349 -0.257 -0.404) 0.592 8.360 ( 0.313 -0.249 -0.386) 0.556 ======================= Grid point 45 (23/40) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -3.213 6.259 -2.568) 7.490 0.787 ( -4.358 3.780 1.016) 5.858 0.850 ( 2.241 1.808 -1.387) 3.196 0.898 ( 2.998 6.508 -1.033) 7.240 0.940 ( 2.061 6.218 -1.808) 6.796 0.980 ( -0.471 0.691 1.877) 2.055 1.024 ( 3.126 4.337 -4.149) 6.767 1.047 ( -1.109 5.768 1.361) 6.029 1.093 ( -3.726 -0.195 -2.180) 4.322 1.213 ( -2.782 -0.303 2.430) 3.706 1.252 ( 2.648 -2.437 1.037) 3.745 1.317 ( 0.379 0.979 -1.329) 1.693 1.372 ( 0.452 -0.747 -0.517) 1.015 1.395 ( -1.878 -1.429 3.360) 4.106 1.452 ( 0.791 -0.784 0.112) 1.119 1.481 ( 2.538 -0.308 0.414) 2.590 1.518 ( -3.500 -1.256 2.730) 4.613 1.529 ( -1.506 -2.830 1.767) 3.660 1.561 ( 0.241 -1.386 -2.384) 2.768 1.623 ( 3.526 -2.109 -2.359) 4.738 1.679 ( 0.117 -1.910 -2.513) 3.158 1.705 ( 0.956 -0.227 1.070) 1.453 1.756 ( -0.003 -1.429 -0.867) 1.672 1.768 ( 0.185 0.908 0.719) 1.173 1.825 ( -0.976 -0.870 0.394) 1.365 1.849 ( 0.698 -1.901 -0.236) 2.039 1.899 ( 2.041 0.880 -2.341) 3.229 1.912 ( -0.514 1.904 -3.301) 3.845 1.945 ( 0.702 -2.671 -0.789) 2.872 2.007 ( -0.016 -6.792 1.561) 6.969 2.069 ( 2.021 -0.707 0.237) 2.154 2.100 ( 2.087 -1.998 -5.310) 6.045 2.169 ( -1.124 -0.518 -0.886) 1.522 2.224 ( -0.638 0.921 -2.615) 2.845 2.284 ( -1.840 -0.731 1.262) 2.348 2.311 ( 0.391 -2.050 0.563) 2.162 2.333 ( -3.128 -6.110 0.994) 6.936 2.376 ( -2.084 4.304 1.906) 5.148 2.441 ( 0.693 3.139 5.593) 6.451 2.464 ( 2.794 -2.548 2.747) 4.674 2.510 ( -0.869 0.264 0.928) 1.298 2.525 ( -0.940 0.549 -0.859) 1.386 2.574 ( -0.464 0.395 -1.660) 1.769 2.588 ( 2.773 2.899 1.700) 4.357 2.643 ( 1.648 4.802 0.851) 5.148 2.668 ( 2.908 0.157 0.288) 2.926 2.757 ( -2.395 0.936 1.336) 2.898 2.776 ( 0.981 0.997 -2.565) 2.921 2.807 ( -2.519 -0.483 -3.246) 4.137 2.829 ( -0.702 1.523 1.897) 2.532 2.922 ( -1.010 2.470 -3.036) 4.042 2.960 ( 0.812 0.190 -0.181) 0.853 2.973 ( -2.187 -0.684 -0.641) 2.379 2.998 ( 0.745 0.087 1.513) 1.689 3.041 ( -0.254 -0.638 1.524) 1.671 3.082 ( -1.913 0.673 -1.226) 2.370 3.137 ( 0.971 -0.062 -1.966) 2.194 3.147 ( -0.520 0.687 -0.574) 1.035 3.232 ( -0.357 -2.310 2.763) 3.619 3.255 ( 1.365 -1.782 0.249) 2.258 3.295 ( -0.946 2.808 -2.172) 3.674 3.321 ( 3.728 2.744 0.048) 4.629 3.373 ( -1.523 -0.521 -1.841) 2.445 3.415 ( 2.683 -0.393 0.131) 2.715 3.423 ( 0.403 0.564 2.151) 2.260 3.444 ( 0.731 0.291 2.441) 2.565 3.493 ( -2.283 -0.191 -0.669) 2.387 3.573 ( -1.118 -2.748 0.582) 3.024 3.636 ( 1.391 -2.021 -1.281) 2.767 3.671 ( -1.288 -5.309 -0.194) 5.467 3.705 ( 0.791 1.250 -5.392) 5.591 3.723 ( 0.522 3.760 -2.628) 4.617 3.774 ( -2.335 2.948 2.055) 4.285 3.816 ( 0.033 1.899 0.612) 1.996 3.831 ( 0.025 -0.676 5.766) 5.806 3.855 ( -1.825 -1.136 2.370) 3.199 3.908 ( 0.691 -0.855 -0.882) 1.409 3.909 ( -1.154 0.898 3.040) 3.374 4.005 ( -1.327 0.651 -0.373) 1.524 4.049 ( -0.149 -0.368 1.296) 1.356 4.078 ( 1.878 -1.020 2.448) 3.250 4.120 ( 1.560 -0.239 -0.919) 1.826 4.164 ( 0.866 -0.503 -1.261) 1.610 4.205 ( -2.957 -4.402 -2.960) 6.073 4.326 ( -0.697 -0.692 0.848) 1.298 4.353 ( -0.059 -0.378 2.721) 2.748 4.403 ( 1.377 -1.944 2.356) 3.350 4.443 ( 1.147 -1.181 0.095) 1.649 4.458 ( -1.106 2.993 -2.728) 4.198 4.551 ( 0.388 4.429 -0.653) 4.493 4.591 ( 2.087 4.570 3.922) 6.374 4.677 ( -1.989 -1.538 0.317) 2.534 4.732 ( 1.631 -3.656 -3.373) 5.235 4.777 ( -0.771 4.950 -2.809) 5.743 4.887 ( -0.810 -3.770 1.851) 4.277 4.968 ( 0.439 -3.228 -1.780) 3.713 6.171 ( 0.275 1.384 -0.200) 1.425 6.187 ( -0.594 0.455 -0.734) 1.048 6.344 ( 0.954 2.990 0.208) 3.145 6.358 ( 1.285 2.229 0.939) 2.739 6.465 ( -1.544 2.112 -0.173) 2.622 6.534 ( -1.526 -0.477 0.347) 1.636 6.644 ( -0.396 1.876 0.480) 1.977 6.763 ( 0.944 -0.397 -1.238) 1.607 6.824 ( 0.764 3.313 -0.307) 3.414 6.869 ( 0.478 1.335 -2.486) 2.862 6.935 ( -0.332 0.748 1.819) 1.995 6.958 ( 0.113 1.815 0.963) 2.058 7.064 ( -1.869 2.572 0.057) 3.179 7.156 ( -1.164 -0.590 -2.064) 2.442 7.231 ( 3.445 -3.005 3.034) 5.487 7.337 ( 0.455 -1.995 4.332) 4.791 7.429 ( -1.871 -4.822 -5.990) 7.914 7.612 ( -2.163 -3.811 -3.868) 5.845 7.885 ( 1.839 -0.678 4.167) 4.605 7.977 ( 1.170 -2.755 1.738) 3.461 8.029 ( 0.050 0.639 -0.067) 0.644 8.062 ( 1.054 -1.494 0.256) 1.846 8.347 ( -0.794 0.061 -1.384) 1.597 8.354 ( -0.096 -0.328 -0.923) 0.984 ======================= Grid point 46 (24/40) ======================= q-point: (-0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( -1.895 8.542 2.622) 9.134 0.701 ( -3.453 7.874 1.064) 8.664 0.873 ( 1.675 -0.324 -3.430) 3.831 0.920 ( 1.797 7.793 -6.340) 10.206 0.934 ( -0.292 4.684 -1.608) 4.961 0.965 ( 0.611 4.783 -2.783) 5.567 1.016 ( -2.190 -2.490 4.377) 5.491 1.109 ( 1.733 6.301 -0.520) 6.555 1.136 ( 4.566 1.853 0.612) 4.966 1.208 ( 2.176 0.707 3.048) 3.811 1.245 ( -4.748 3.184 3.436) 6.670 1.311 ( 1.947 -0.571 1.233) 2.374 1.365 ( -1.430 -1.359 -0.704) 2.095 1.389 ( 0.812 -1.228 -3.526) 3.821 1.453 ( 0.306 -5.354 1.433) 5.551 1.464 ( -3.581 -2.397 3.121) 5.321 1.483 ( -0.231 6.786 -1.730) 7.007 1.538 ( -1.334 -2.149 4.174) 4.881 1.605 ( 2.840 -6.053 -2.104) 7.009 1.637 ( -1.931 -0.562 -1.985) 2.826 1.650 ( -0.027 -0.746 -2.677) 2.779 1.718 ( -0.956 -1.463 -1.151) 2.092 1.766 ( 5.667 -2.506 -2.883) 6.835 1.784 ( 1.003 2.400 -1.095) 2.822 1.826 ( 0.219 -2.972 2.776) 4.073 1.862 ( -0.690 -0.463 -0.543) 0.993 1.896 ( 0.680 -0.476 -2.045) 2.207 1.929 ( 0.934 -2.299 -0.023) 2.481 1.975 ( 4.113 0.364 -1.419) 4.366 1.999 ( 0.091 -4.280 -0.407) 4.301 2.108 ( 2.522 -3.287 -2.661) 4.923 2.117 ( 1.225 0.010 -4.493) 4.657 2.168 ( 0.281 -1.931 2.405) 3.097 2.226 ( 1.373 -1.514 0.767) 2.183 2.237 ( -2.818 -2.676 -0.440) 3.911 2.280 ( -2.307 -4.233 1.704) 5.113 2.304 ( -3.459 3.455 -1.080) 5.007 2.372 ( 3.109 0.705 3.127) 4.466 2.459 ( -2.362 -0.258 1.778) 2.967 2.470 ( -0.492 0.034 -0.157) 0.518 2.508 ( -0.374 0.207 0.774) 0.885 2.522 ( -1.919 0.856 0.443) 2.147 2.588 ( 2.259 0.339 3.062) 3.821 2.655 ( 2.094 2.413 -0.292) 3.208 2.686 ( 1.586 3.696 -0.462) 4.048 2.701 ( -3.917 2.310 2.181) 5.043 2.724 ( 0.021 2.517 -2.707) 3.696 2.752 ( 1.449 1.953 -0.799) 2.560 2.782 ( 0.438 0.403 -0.869) 1.053 2.844 ( -0.649 -2.051 4.326) 4.831 2.874 ( -0.727 3.293 -3.216) 4.660 2.908 ( -1.396 -2.545 0.686) 2.983 2.978 ( -1.126 -1.537 2.069) 2.812 2.998 ( 2.342 0.868 -2.079) 3.250 3.051 ( -1.792 0.957 1.710) 2.655 3.063 ( 0.604 1.243 -0.361) 1.429 3.122 ( -1.695 0.052 -0.620) 1.806 3.141 ( -0.660 -1.719 -0.935) 2.065 3.194 ( -0.253 -0.777 -1.484) 1.694 3.232 ( -1.071 0.541 -2.878) 3.118 3.312 ( 0.810 -1.496 -2.074) 2.682 3.375 ( 3.088 -0.270 1.874) 3.622 3.396 ( -0.255 1.244 -0.361) 1.320 3.443 ( 0.782 1.509 1.774) 2.457 3.453 ( 1.195 0.026 0.415) 1.265 3.461 ( 0.556 -0.603 2.147) 2.298 3.520 ( 2.564 0.695 -2.502) 3.649 3.559 ( -0.833 1.131 3.663) 3.923 3.593 ( -1.899 0.381 -1.596) 2.509 3.651 ( -1.717 -2.303 -2.083) 3.548 3.671 ( -0.401 -1.134 1.011) 1.571 3.725 ( 3.689 -0.283 -5.022) 6.238 3.769 ( -0.549 1.333 2.334) 2.743 3.803 ( -1.597 -0.198 3.982) 4.295 3.844 ( -0.842 2.048 1.915) 2.928 3.900 ( 2.527 -0.453 1.900) 3.194 3.926 ( -0.252 0.464 2.835) 2.883 3.936 ( -1.975 0.808 0.685) 2.242 3.975 ( 1.413 -0.975 -0.675) 1.845 4.028 ( -2.307 1.121 0.470) 2.608 4.062 ( -3.164 -2.655 -1.312) 4.333 4.126 ( -0.150 0.048 -1.419) 1.428 4.145 ( 0.849 -0.095 -0.907) 1.246 4.185 ( -2.031 -2.662 0.143) 3.351 4.299 ( -0.431 -0.831 1.206) 1.527 4.339 ( -2.705 2.512 2.430) 4.419 4.388 ( -0.670 -2.296 1.470) 2.808 4.461 ( 0.820 -1.565 0.746) 1.918 4.483 ( 0.808 -1.625 -1.985) 2.690 4.524 ( -2.683 -0.492 -3.370) 4.335 4.618 ( -0.096 2.607 0.960) 2.780 4.682 ( 1.319 4.859 2.325) 5.546 4.764 ( 2.024 -0.940 -1.705) 2.808 4.787 ( 4.250 1.727 -1.819) 4.935 4.861 ( -1.929 -2.380 0.333) 3.081 4.955 ( -1.062 -2.487 -0.755) 2.808 6.165 ( -0.587 1.196 -0.374) 1.384 6.176 ( 0.012 0.828 0.099) 0.834 6.366 ( 0.851 3.598 -0.167) 3.701 6.382 ( 0.293 3.057 -1.642) 3.483 6.453 ( 0.666 1.244 1.202) 1.853 6.520 ( -0.261 -1.239 1.976) 2.347 6.646 ( 0.304 2.134 0.389) 2.191 6.749 ( -2.336 0.256 0.243) 2.363 6.787 ( -2.671 1.498 -0.824) 3.171 6.855 ( 0.648 -2.251 -3.932) 4.577 6.920 ( -1.305 1.212 1.493) 2.324 6.978 ( 0.166 0.565 0.976) 1.140 7.063 ( 0.089 2.355 0.688) 2.455 7.125 ( -0.558 2.643 0.568) 2.760 7.289 ( 0.377 0.708 2.224) 2.364 7.362 ( 0.391 0.454 -5.337) 5.371 7.436 ( 4.822 -7.359 3.029) 9.305 7.569 ( 0.567 -6.403 -1.736) 6.658 7.926 ( -0.660 -0.877 1.618) 1.955 7.993 ( -0.182 -1.664 0.123) 1.678 8.030 ( 0.016 0.694 0.002) 0.694 8.082 ( 0.755 -1.700 -1.422) 2.342 8.321 ( -0.667 0.510 -0.087) 0.844 8.349 ( 0.160 -0.624 -0.454) 0.788 ======================= Grid point 47 (25/40) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 1.627 -4.334 -0.845) 4.706 0.790 ( 1.627 4.334 -0.845) 4.706 0.952 ( 2.685 -2.839 -4.540) 5.990 0.952 ( 2.685 2.839 -4.540) 5.990 0.982 ( 1.498 -4.310 3.849) 5.969 0.982 ( 1.498 4.310 3.849) 5.969 1.136 ( -1.032 -4.154 2.251) 4.836 1.136 ( -1.032 4.154 2.251) 4.836 1.224 ( -2.474 -6.253 -1.319) 6.853 1.224 ( -2.474 6.253 -1.319) 6.853 1.272 ( -0.441 -1.175 0.092) 1.259 1.272 ( -0.441 1.175 0.092) 1.259 1.321 ( 0.595 -3.281 -0.791) 3.427 1.321 ( 0.595 3.281 -0.791) 3.427 1.406 ( -1.735 -1.964 1.660) 3.102 1.406 ( -1.735 1.964 1.660) 3.102 1.482 ( 0.598 -2.895 -1.049) 3.136 1.482 ( 0.598 2.895 -1.049) 3.136 1.582 ( 0.879 -1.727 -3.874) 4.332 1.582 ( 0.879 1.727 -3.874) 4.332 1.670 ( -1.189 -2.776 1.190) 3.246 1.670 ( -1.189 2.776 1.190) 3.246 1.819 ( 2.046 -0.472 -1.827) 2.783 1.819 ( 2.046 0.472 -1.827) 2.783 1.845 ( -0.719 -5.652 0.755) 5.747 1.845 ( -0.719 5.652 0.755) 5.747 1.893 ( -1.004 -1.670 -2.397) 3.089 1.893 ( -1.004 1.670 -2.397) 3.089 1.982 ( 1.870 -0.712 0.559) 2.077 1.982 ( 1.870 0.712 0.559) 2.077 2.085 ( 1.643 -0.241 -3.039) 3.463 2.085 ( 1.643 0.241 -3.039) 3.463 2.163 ( -0.610 -0.998 0.163) 1.181 2.163 ( -0.610 0.998 0.163) 1.181 2.288 ( 3.442 -1.781 1.807) 4.276 2.288 ( 3.442 1.781 1.807) 4.276 2.335 ( -2.361 -1.932 0.921) 3.187 2.335 ( -2.361 1.932 0.921) 3.187 2.443 ( -1.767 -0.763 3.818) 4.276 2.443 ( -1.767 0.763 3.818) 4.276 2.520 ( 0.123 -1.175 1.827) 2.176 2.520 ( 0.123 1.175 1.827) 2.176 2.625 ( -1.326 -1.709 -1.428) 2.592 2.625 ( -1.326 1.709 -1.428) 2.592 2.735 ( -0.548 -2.366 1.433) 2.820 2.735 ( -0.548 2.366 1.433) 2.820 2.806 ( 0.711 -3.878 -2.325) 4.577 2.806 ( 0.711 3.878 -2.325) 4.577 2.818 ( -2.165 -3.668 1.170) 4.417 2.818 ( -2.165 3.668 1.170) 4.417 2.862 ( -0.811 -2.817 -0.378) 2.955 2.862 ( -0.811 2.817 -0.378) 2.955 2.947 ( 3.301 -3.986 3.099) 6.032 2.947 ( 3.301 3.986 3.099) 6.032 3.040 ( -3.339 -1.975 -0.322) 3.893 3.040 ( -3.339 1.975 -0.322) 3.893 3.123 ( 2.657 -1.368 -3.129) 4.327 3.123 ( 2.657 1.368 -3.129) 4.327 3.187 ( 0.852 -3.284 -2.744) 4.363 3.187 ( 0.852 3.284 -2.744) 4.363 3.354 ( 1.219 -0.403 -1.228) 1.776 3.354 ( 1.219 0.403 -1.228) 1.776 3.430 ( -0.930 -5.485 0.277) 5.570 3.430 ( -0.930 5.485 0.277) 5.570 3.510 ( -0.641 -2.414 0.718) 2.598 3.510 ( -0.641 2.414 0.718) 2.598 3.557 ( -0.734 -1.816 -0.067) 1.959 3.557 ( -0.734 1.816 -0.067) 1.959 3.605 ( 2.699 -1.266 1.023) 3.152 3.605 ( 2.699 1.266 1.023) 3.152 3.657 ( -1.431 -1.092 -0.337) 1.831 3.657 ( -1.431 1.092 -0.337) 1.831 3.793 ( -0.840 -2.056 -0.452) 2.266 3.793 ( -0.840 2.056 -0.452) 2.266 3.877 ( -2.407 -1.397 1.431) 3.129 3.877 ( -2.407 1.397 1.431) 3.129 3.954 ( -0.392 -2.274 2.463) 3.375 3.954 ( -0.392 2.274 2.463) 3.375 3.975 ( 1.936 -2.162 -1.060) 3.090 3.975 ( 1.936 2.162 -1.060) 3.090 4.096 ( -0.672 -1.146 1.279) 1.844 4.096 ( -0.672 1.146 1.279) 1.844 4.190 ( 2.526 -1.687 0.608) 3.098 4.190 ( 2.526 1.687 0.608) 3.098 4.319 ( -0.193 -3.814 -0.390) 3.839 4.319 ( -0.193 3.814 -0.390) 3.839 4.350 ( -2.240 -3.036 1.173) 3.951 4.350 ( -2.240 3.036 1.173) 3.951 4.496 ( 2.172 -2.238 1.350) 3.398 4.496 ( 2.172 2.238 1.350) 3.398 4.696 ( -1.561 -4.314 -3.572) 5.815 4.696 ( -1.561 4.314 -3.572) 5.815 4.758 ( -0.220 -2.411 0.083) 2.422 4.758 ( -0.220 2.411 0.083) 2.422 4.911 ( 0.634 -0.827 0.260) 1.074 4.911 ( 0.634 0.827 0.260) 1.074 6.183 ( 0.255 -0.509 0.168) 0.594 6.183 ( 0.255 0.509 0.168) 0.594 6.388 ( -1.244 -0.428 -1.788) 2.220 6.388 ( -1.244 0.428 -1.788) 2.220 6.521 ( 0.533 -1.584 3.799) 4.151 6.521 ( 0.533 1.584 3.799) 4.151 6.710 ( 0.172 -1.423 0.133) 1.439 6.710 ( 0.172 1.423 0.133) 1.439 6.774 ( 1.139 -3.130 -2.890) 4.410 6.774 ( 1.139 3.130 -2.890) 4.410 6.949 ( -0.163 -1.877 0.229) 1.898 6.949 ( -0.163 1.877 0.229) 1.898 7.127 ( -0.826 -0.710 1.148) 1.583 7.127 ( -0.826 0.710 1.148) 1.583 7.345 ( -3.002 -2.292 -1.338) 4.007 7.345 ( -3.002 2.292 -1.338) 4.007 7.497 ( 6.456 -0.987 1.864) 6.792 7.497 ( 6.456 0.987 1.864) 6.792 7.894 ( -3.549 -2.092 -1.821) 4.504 7.894 ( -3.549 2.092 -1.821) 4.504 8.047 ( -0.119 -0.649 -0.532) 0.847 8.047 ( -0.119 0.649 -0.532) 0.847 8.341 ( 0.629 -0.468 0.563) 0.965 8.341 ( 0.629 0.468 0.563) 0.965 ======================= Grid point 49 (26/40) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 0.991 -3.233 -2.598) 4.265 0.806 ( 0.991 3.233 -2.598) 4.265 0.947 ( -0.733 -1.761 -0.847) 2.087 0.947 ( -0.733 1.761 -0.847) 2.087 1.067 ( 3.091 -2.828 1.400) 4.418 1.067 ( 3.091 2.828 1.400) 4.418 1.082 ( -3.419 -4.715 -0.170) 5.826 1.082 ( -3.419 4.715 -0.170) 5.826 1.162 ( -1.906 -1.466 -0.968) 2.592 1.162 ( -1.906 1.466 -0.968) 2.592 1.270 ( -1.538 -0.365 -1.405) 2.115 1.270 ( -1.538 0.365 -1.405) 2.115 1.323 ( 2.549 -3.139 0.526) 4.077 1.323 ( 2.549 3.139 0.526) 4.077 1.404 ( -1.075 -2.418 2.728) 3.800 1.404 ( -1.075 2.418 2.728) 3.800 1.518 ( 1.587 -4.205 0.990) 4.602 1.518 ( 1.587 4.205 0.990) 4.602 1.574 ( 1.375 -0.137 -3.261) 3.541 1.574 ( 1.375 0.137 -3.261) 3.541 1.649 ( -0.578 -2.210 -0.466) 2.332 1.649 ( -0.578 2.210 -0.466) 2.332 1.804 ( 0.333 -3.915 -0.951) 4.043 1.804 ( 0.333 3.915 -0.951) 4.043 1.822 ( -1.991 -1.650 1.611) 3.046 1.822 ( -1.991 1.650 1.611) 3.046 1.899 ( 0.447 -0.432 -1.770) 1.876 1.899 ( 0.447 0.432 -1.770) 1.876 1.977 ( -1.623 -2.937 -1.827) 3.821 1.977 ( -1.623 2.937 -1.827) 3.821 2.089 ( 0.382 -0.965 -4.912) 5.020 2.089 ( 0.382 0.965 -4.912) 5.020 2.175 ( 2.002 -3.129 3.124) 4.853 2.175 ( 2.002 3.129 3.124) 4.853 2.277 ( -0.911 -1.843 -0.936) 2.259 2.277 ( -0.911 1.843 -0.936) 2.259 2.373 ( -0.549 -1.701 1.258) 2.186 2.373 ( -0.549 1.701 1.258) 2.186 2.443 ( 0.125 -1.074 4.158) 4.297 2.443 ( 0.125 1.074 4.158) 4.297 2.521 ( -1.792 -3.415 1.983) 4.337 2.521 ( -1.792 3.415 1.983) 4.337 2.618 ( 0.809 -2.547 -1.171) 2.918 2.618 ( 0.809 2.547 -1.171) 2.918 2.692 ( -1.850 -2.009 -1.084) 2.938 2.692 ( -1.850 2.009 -1.084) 2.938 2.770 ( 0.433 -2.586 1.571) 3.056 2.770 ( 0.433 2.586 1.571) 3.056 2.825 ( -1.124 -0.828 -0.154) 1.404 2.825 ( -1.124 0.828 -0.154) 1.404 2.901 ( 2.374 -1.337 1.991) 3.375 2.901 ( 2.374 1.337 1.991) 3.375 2.996 ( 0.482 -1.451 -0.643) 1.659 2.996 ( 0.482 1.451 -0.643) 1.659 3.042 ( 3.084 -4.844 0.956) 5.822 3.042 ( 3.084 4.844 0.956) 5.822 3.143 ( -1.064 -1.356 -1.822) 2.508 3.143 ( -1.064 1.356 -1.822) 2.508 3.190 ( 3.777 -2.374 -3.286) 5.541 3.190 ( 3.777 2.374 -3.286) 5.541 3.358 ( 0.833 -1.698 -1.307) 2.299 3.358 ( 0.833 1.698 -1.307) 2.299 3.392 ( -2.890 -3.551 1.355) 4.775 3.392 ( -2.890 3.551 1.355) 4.775 3.477 ( -3.777 -3.450 0.332) 5.126 3.477 ( -3.777 3.450 0.332) 5.126 3.530 ( -1.625 -0.267 -0.405) 1.696 3.530 ( -1.625 0.267 -0.405) 1.696 3.613 ( -1.205 -0.849 -0.684) 1.625 3.613 ( -1.205 0.849 -0.684) 1.625 3.687 ( 4.205 -1.400 0.408) 4.451 3.687 ( 4.205 1.400 0.408) 4.451 3.784 ( 0.101 -2.863 1.787) 3.376 3.784 ( 0.101 2.863 1.787) 3.376 3.890 ( 0.939 -2.035 0.974) 2.443 3.890 ( 0.939 2.035 0.974) 2.443 3.934 ( -1.903 -0.978 0.735) 2.262 3.934 ( -1.903 0.978 0.735) 2.262 4.003 ( 0.926 -0.218 0.532) 1.090 4.003 ( 0.926 0.218 0.532) 1.090 4.104 ( 0.081 -2.373 0.602) 2.449 4.104 ( 0.081 2.373 0.602) 2.449 4.191 ( -2.046 -3.293 -1.727) 4.244 4.191 ( -2.046 3.293 -1.727) 4.244 4.300 ( 0.798 -1.259 1.402) 2.046 4.300 ( 0.798 1.259 1.402) 2.046 4.367 ( 0.945 -2.936 0.442) 3.116 4.367 ( 0.945 2.936 0.442) 3.116 4.569 ( 2.762 -3.364 2.208) 4.881 4.569 ( 2.762 3.364 2.208) 4.881 4.638 ( -0.929 -3.986 -3.678) 5.503 4.638 ( -0.929 3.986 -3.678) 5.503 4.751 ( -0.514 -3.853 0.641) 3.939 4.751 ( -0.514 3.853 0.641) 3.939 4.910 ( -0.606 -2.577 -0.397) 2.677 4.910 ( -0.606 2.577 -0.397) 2.677 6.190 ( 0.288 -0.622 -0.138) 0.699 6.190 ( 0.288 0.622 -0.138) 0.699 6.365 ( -0.181 -0.139 -0.117) 0.256 6.365 ( -0.181 0.139 -0.117) 0.256 6.533 ( -1.568 -1.588 2.645) 3.461 6.533 ( -1.568 1.588 2.645) 3.461 6.715 ( 0.781 -2.734 -2.340) 3.682 6.715 ( 0.781 2.734 -2.340) 3.682 6.817 ( 4.563 -2.075 -1.313) 5.182 6.817 ( 4.563 2.075 -1.313) 5.182 6.959 ( 0.673 -1.357 0.313) 1.546 6.959 ( 0.673 1.357 0.313) 1.546 7.126 ( 0.053 -0.592 1.792) 1.888 7.126 ( 0.053 0.592 1.792) 1.888 7.256 ( -5.702 -5.182 0.480) 7.719 7.256 ( -5.702 5.182 0.480) 7.719 7.567 ( 0.490 -4.482 -4.027) 6.045 7.567 ( 0.490 4.482 -4.027) 6.045 7.850 ( 0.300 -1.843 2.613) 3.212 7.850 ( 0.300 1.843 2.613) 3.212 8.042 ( -0.048 -0.363 -0.256) 0.447 8.042 ( -0.048 0.363 -0.256) 0.447 8.354 ( 0.345 -0.115 -0.189) 0.410 8.354 ( 0.345 0.115 -0.189) 0.410 ======================= Grid point 51 (27/40) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 0.158 -3.344 -5.060) 6.067 0.790 ( 0.158 3.345 -5.060) 6.067 0.902 ( -2.314 -3.219 1.319) 4.178 0.902 ( -2.314 3.219 1.319) 4.178 1.029 ( -1.928 -3.906 -1.362) 4.564 1.029 ( -1.928 3.906 -1.362) 4.564 1.119 ( 0.700 -2.356 -0.172) 2.464 1.119 ( 0.700 2.356 -0.172) 2.464 1.162 ( 3.582 -5.821 -0.923) 6.897 1.162 ( 3.582 5.821 -0.923) 6.897 1.237 ( -0.552 -4.579 -0.823) 4.685 1.237 ( -0.552 4.579 -0.823) 4.685 1.361 ( -1.451 -3.984 2.313) 4.830 1.361 ( -1.451 3.984 2.313) 4.830 1.431 ( 3.594 -1.353 0.486) 3.871 1.431 ( 3.594 1.353 0.486) 3.871 1.508 ( -2.822 -2.436 2.817) 4.672 1.508 ( -2.822 2.436 2.817) 4.672 1.592 ( 2.285 -1.194 -5.031) 5.653 1.592 ( 2.285 1.194 -5.031) 5.653 1.660 ( 1.203 -3.191 1.142) 3.596 1.660 ( 1.203 3.191 1.142) 3.596 1.770 ( -2.118 -2.365 -1.638) 3.572 1.770 ( -2.118 2.365 -1.638) 3.572 1.844 ( 0.013 -2.804 3.011) 4.115 1.844 ( 0.013 2.804 3.011) 4.115 1.909 ( 0.687 -1.479 0.057) 1.632 1.909 ( 0.687 1.479 0.057) 1.632 1.926 ( 0.609 -2.153 -1.679) 2.798 1.926 ( 0.609 2.153 -1.679) 2.798 2.077 ( 1.955 -0.722 -1.970) 2.868 2.077 ( 1.955 0.722 -1.970) 2.868 2.223 ( -0.323 -3.170 0.448) 3.218 2.223 ( -0.323 3.170 0.448) 3.218 2.259 ( -3.918 -0.843 -1.497) 4.278 2.259 ( -3.918 0.843 -1.497) 4.278 2.311 ( 1.041 -6.449 -3.697) 7.507 2.311 ( 1.041 6.449 -3.697) 7.507 2.460 ( -0.671 -1.690 4.203) 4.580 2.460 ( -0.671 1.690 4.203) 4.580 2.526 ( 0.007 -0.339 1.583) 1.619 2.526 ( 0.007 0.339 1.583) 1.619 2.626 ( 0.804 -2.051 -1.284) 2.550 2.626 ( 0.804 2.051 -1.284) 2.550 2.705 ( 2.433 -1.690 2.382) 3.801 2.705 ( 2.433 1.690 2.382) 3.801 2.770 ( -2.477 -0.980 0.543) 2.719 2.770 ( -2.477 0.980 0.543) 2.719 2.810 ( -0.263 -2.940 1.685) 3.399 2.810 ( -0.263 2.940 1.685) 3.399 2.944 ( -1.055 -2.276 2.455) 3.510 2.944 ( -1.055 2.276 2.455) 3.510 2.995 ( -0.412 -1.491 -2.114) 2.619 2.995 ( -0.412 1.491 -2.114) 2.619 3.077 ( 2.076 -3.436 -1.746) 4.378 3.077 ( 2.076 3.436 -1.746) 4.378 3.117 ( -0.053 -2.043 -0.110) 2.047 3.117 ( -0.053 2.043 -0.110) 2.047 3.231 ( 0.485 -1.390 -1.280) 1.951 3.231 ( 0.485 1.390 -1.280) 1.951 3.316 ( -1.642 -0.909 -3.205) 3.714 3.316 ( -1.642 0.909 -3.205) 3.714 3.402 ( 0.195 -0.698 1.014) 1.246 3.402 ( 0.195 0.698 1.014) 1.246 3.440 ( 0.004 -0.935 3.438) 3.563 3.440 ( 0.004 0.935 3.438) 3.563 3.506 ( 1.184 -2.543 0.724) 2.897 3.506 ( 1.184 2.543 0.724) 2.897 3.615 ( 1.717 -0.172 -1.467) 2.265 3.615 ( 1.717 0.172 -1.467) 2.265 3.752 ( 1.039 -1.924 -2.079) 3.017 3.752 ( 1.039 1.924 -2.079) 3.017 3.804 ( -0.196 -1.472 1.782) 2.320 3.804 ( -0.196 1.472 1.782) 2.320 3.872 ( -3.823 -1.259 1.840) 4.425 3.872 ( -3.823 1.259 1.840) 4.425 3.895 ( 0.338 -2.414 0.115) 2.440 3.895 ( 0.338 2.414 0.115) 2.440 4.025 ( -0.095 -1.493 1.694) 2.260 4.025 ( -0.095 1.493 1.694) 2.260 4.096 ( -0.413 -3.530 -1.707) 3.942 4.096 ( -0.413 3.530 -1.707) 3.942 4.149 ( -0.397 -0.854 -1.843) 2.070 4.149 ( -0.397 0.854 -1.843) 2.070 4.333 ( -0.749 -1.289 2.999) 3.349 4.333 ( -0.749 1.289 2.999) 3.349 4.389 ( 1.713 -1.583 1.076) 2.569 4.389 ( 1.713 1.583 1.076) 2.569 4.553 ( -3.148 -4.073 -2.845) 5.882 4.553 ( -3.148 4.073 -2.845) 5.882 4.650 ( 2.627 -3.328 -0.587) 4.280 4.650 ( 2.627 3.328 -0.587) 4.280 4.771 ( 0.933 -5.971 2.746) 6.638 4.771 ( 0.933 5.971 2.746) 6.638 4.889 ( -0.507 -4.254 -1.580) 4.566 4.889 ( -0.507 4.254 -1.580) 4.566 6.190 ( -0.127 -0.306 -0.342) 0.476 6.190 ( -0.127 0.306 -0.342) 0.476 6.380 ( 1.258 -0.277 1.198) 1.760 6.380 ( 1.258 0.277 1.198) 1.760 6.507 ( -2.173 -1.672 0.956) 2.904 6.507 ( -2.173 1.672 0.956) 2.904 6.712 ( 0.918 -3.519 -2.685) 4.520 6.712 ( 0.918 3.519 -2.685) 4.520 6.881 ( 0.533 -1.800 -0.644) 1.984 6.881 ( 0.533 1.800 -0.644) 1.984 6.959 ( -0.467 -1.920 0.010) 1.976 6.959 ( -0.467 1.920 0.010) 1.976 7.160 ( -3.486 -5.177 1.612) 6.447 7.160 ( -3.486 5.177 1.612) 6.447 7.176 ( 3.701 -2.411 2.384) 5.020 7.176 ( 3.701 2.411 2.384) 5.020 7.501 ( -1.680 -5.712 -7.094) 9.261 7.501 ( -1.680 5.712 -7.094) 9.261 7.914 ( 1.744 -2.662 5.145) 6.050 7.914 ( 1.744 2.662 5.145) 6.050 8.043 ( 0.351 -0.623 -0.255) 0.759 8.043 ( 0.351 0.623 -0.255) 0.759 8.349 ( -0.463 -0.178 -0.908) 1.035 8.349 ( -0.463 0.178 -0.908) 1.035 ======================= Grid point 53 (28/40) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 1.153 -4.685 -2.378) 5.379 0.771 ( 1.153 4.685 -2.378) 5.379 0.902 ( 1.175 -6.117 1.072) 6.320 0.902 ( 1.175 6.117 1.072) 6.320 0.990 ( -0.188 -1.983 -3.313) 3.866 0.990 ( -0.188 1.983 -3.313) 3.866 1.127 ( -0.122 -4.211 1.309) 4.411 1.127 ( -0.122 4.211 1.309) 4.411 1.215 ( 1.101 -1.420 2.047) 2.724 1.215 ( 1.101 1.420 2.047) 2.724 1.267 ( 4.541 -0.372 -2.796) 5.346 1.267 ( 4.541 0.372 -2.796) 5.346 1.330 ( -2.709 -2.889 0.522) 3.995 1.330 ( -2.709 2.889 0.522) 3.995 1.444 ( -2.941 -1.942 2.899) 4.563 1.444 ( -2.941 1.942 2.899) 4.563 1.501 ( -0.306 -2.657 -0.807) 2.794 1.501 ( -0.306 2.657 -0.807) 2.794 1.596 ( 1.121 -2.790 -4.209) 5.173 1.596 ( 1.121 2.790 -4.209) 5.173 1.672 ( -0.398 -2.664 1.277) 2.981 1.672 ( -0.398 2.664 1.277) 2.981 1.754 ( 3.273 -1.822 -2.902) 4.739 1.754 ( 3.273 1.822 -2.902) 4.739 1.842 ( -0.857 -1.330 3.356) 3.710 1.842 ( -0.857 1.330 3.356) 3.710 1.915 ( 1.190 -0.497 -0.441) 1.363 1.915 ( 1.190 0.497 -0.441) 1.363 1.981 ( 0.915 -1.546 -1.512) 2.348 1.981 ( 0.915 1.546 -1.512) 2.348 2.086 ( -1.064 -2.127 -2.576) 3.506 2.086 ( -1.064 2.127 -2.576) 3.506 2.162 ( 0.013 -0.728 1.516) 1.682 2.162 ( 0.013 0.728 1.516) 1.682 2.231 ( 0.682 -3.083 -0.649) 3.224 2.231 ( 0.682 3.083 -0.649) 3.224 2.335 ( 1.891 -1.876 -1.289) 2.959 2.335 ( 1.891 1.876 -1.289) 2.959 2.470 ( -1.966 -2.638 1.621) 3.668 2.470 ( -1.966 2.638 1.621) 3.668 2.518 ( -1.038 -0.262 1.463) 1.813 2.518 ( -1.038 0.262 1.463) 1.813 2.661 ( 1.854 -4.166 -0.500) 4.587 2.661 ( 1.854 4.166 -0.500) 4.587 2.709 ( -1.920 -1.870 1.717) 3.183 2.709 ( -1.920 1.870 1.717) 3.183 2.785 ( 1.205 -1.960 4.519) 5.071 2.785 ( 1.205 1.960 4.519) 5.071 2.810 ( 0.536 -2.000 -1.142) 2.365 2.810 ( 0.536 2.000 -1.142) 2.365 2.900 ( -2.581 -4.091 2.680) 5.530 2.900 ( -2.581 4.091 2.680) 5.530 2.963 ( -2.337 -3.592 -3.876) 5.778 2.963 ( -2.337 3.592 -3.876) 5.778 3.084 ( -1.449 -1.067 1.962) 2.662 3.084 ( -1.449 1.067 1.962) 2.662 3.123 ( 0.372 -0.595 -2.087) 2.202 3.123 ( 0.372 0.595 -2.087) 2.202 3.190 ( -0.269 -2.184 -3.838) 4.424 3.190 ( -0.269 2.184 -3.838) 4.424 3.321 ( 2.646 -3.016 -0.982) 4.131 3.321 ( 2.646 3.016 -0.982) 4.131 3.411 ( 0.325 -0.761 1.549) 1.756 3.411 ( 0.325 0.761 1.549) 1.756 3.485 ( 2.969 -0.966 2.254) 3.851 3.485 ( 2.969 0.966 2.254) 3.851 3.550 ( 0.574 -0.769 -0.031) 0.960 3.550 ( 0.574 0.769 -0.031) 0.960 3.638 ( -1.777 -3.576 -3.416) 5.255 3.638 ( -1.777 3.576 -3.416) 5.255 3.671 ( -1.965 -1.574 0.213) 2.527 3.671 ( -1.965 1.574 0.213) 2.527 3.802 ( 0.432 -2.797 -1.850) 3.381 3.802 ( 0.432 2.797 -1.850) 3.381 3.870 ( 0.291 -3.120 6.031) 6.796 3.870 ( 0.291 3.120 6.031) 6.796 3.944 ( 2.384 -0.822 0.293) 2.538 3.944 ( 2.384 0.822 0.293) 2.538 3.987 ( -3.993 -2.693 -0.196) 4.820 3.987 ( -3.993 2.693 -0.196) 4.820 4.098 ( 0.837 -3.593 0.838) 3.783 4.098 ( 0.837 3.593 0.838) 3.783 4.143 ( 1.141 -1.089 -1.633) 2.270 4.143 ( 1.141 1.089 -1.633) 2.270 4.319 ( -1.663 -2.895 2.268) 4.036 4.319 ( -1.663 2.895 2.268) 4.036 4.405 ( -2.153 -3.257 0.812) 3.988 4.405 ( -2.153 3.257 0.812) 3.988 4.484 ( -0.956 -1.886 -1.572) 2.635 4.484 ( -0.956 1.886 -1.572) 2.635 4.698 ( 2.608 -3.570 -1.114) 4.559 4.698 ( 2.608 3.570 -1.114) 4.559 4.781 ( -1.586 -3.902 0.664) 4.264 4.781 ( -1.586 3.902 0.664) 4.264 4.888 ( 1.347 -3.780 -0.603) 4.058 4.888 ( 1.347 3.780 -0.603) 4.058 6.183 ( -0.268 -0.308 -0.098) 0.420 6.183 ( -0.268 0.308 -0.098) 0.420 6.413 ( 0.683 -0.432 -0.640) 1.031 6.413 ( 0.683 0.432 -0.640) 1.031 6.484 ( -0.406 -1.676 2.459) 3.004 6.484 ( -0.406 1.676 2.459) 3.004 6.712 ( 0.412 -3.220 -1.370) 3.524 6.712 ( 0.412 3.220 -1.370) 3.524 6.817 ( -3.780 -1.335 -1.535) 4.293 6.817 ( -3.780 1.335 -1.535) 4.293 6.957 ( -0.528 -1.865 0.406) 1.980 6.957 ( -0.528 1.865 0.406) 1.980 7.135 ( -0.874 -2.801 1.339) 3.225 7.135 ( -0.874 2.801 1.339) 3.225 7.312 ( 7.055 -3.219 2.962) 8.301 7.312 ( 7.055 3.219 2.962) 8.301 7.430 ( -0.845 -5.493 -5.052) 7.511 7.430 ( -0.845 5.493 -5.052) 7.511 7.947 ( -1.180 -2.168 1.687) 2.990 7.947 ( -1.180 2.168 1.687) 2.990 8.050 ( 0.382 -1.190 -0.513) 1.351 8.050 ( 0.382 1.190 -0.513) 1.351 8.334 ( -0.248 -0.700 -0.192) 0.766 8.334 ( -0.248 0.700 -0.192) 0.766 ======================= Grid point 63 (29/40) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 5.538 0.000 -9.146) 10.692 0.538 ( -5.538 0.000 9.146) 10.692 0.677 ( -0.041 0.000 -12.677) 12.677 0.677 ( 0.041 0.000 12.677) 12.677 0.708 ( 0.465 0.000 -0.724) 0.860 0.708 ( -0.465 0.000 0.724) 0.860 0.907 ( 2.541 0.000 -1.153) 2.790 0.907 ( -2.541 0.000 1.153) 2.790 1.106 ( -6.655 0.000 -10.994) 12.851 1.106 ( 6.655 0.000 10.994) 12.851 1.245 ( 0.391 0.000 -2.607) 2.636 1.245 ( -0.391 0.000 2.607) 2.636 1.342 ( 4.287 0.000 -8.533) 9.549 1.342 ( -4.287 0.000 8.533) 9.549 1.436 ( 1.964 0.000 -2.207) 2.954 1.436 ( -1.964 0.000 2.207) 2.954 1.619 ( -0.812 0.000 -8.430) 8.469 1.619 ( 0.812 0.000 8.430) 8.469 1.673 ( 5.133 0.000 -2.117) 5.553 1.673 ( -5.133 0.000 2.117) 5.553 1.873 ( 3.118 0.000 -6.849) 7.526 1.873 ( -3.118 0.000 6.849) 7.526 1.893 ( 0.696 0.000 -2.650) 2.740 1.893 ( -0.696 0.000 2.650) 2.740 1.955 ( -1.551 0.000 -0.889) 1.788 1.955 ( 1.551 0.000 0.889) 1.788 1.981 ( 1.382 0.000 -2.125) 2.535 1.981 ( -1.382 0.000 2.125) 2.535 2.058 ( 3.847 0.000 -1.496) 4.128 2.058 ( -3.847 0.000 1.496) 4.128 2.117 ( -1.581 0.000 -2.476) 2.938 2.117 ( 1.581 0.000 2.476) 2.938 2.180 ( 1.816 0.000 -3.096) 3.589 2.180 ( -1.816 0.000 3.096) 3.589 2.228 ( -5.422 0.000 -0.297) 5.430 2.228 ( 5.422 0.000 0.297) 5.430 2.334 ( 2.367 0.000 -3.274) 4.040 2.334 ( -2.367 0.000 3.274) 4.040 2.388 ( -1.701 0.000 0.113) 1.705 2.388 ( 1.701 0.000 -0.113) 1.705 2.485 ( -1.365 0.000 -2.478) 2.829 2.485 ( 1.365 0.000 2.478) 2.829 2.542 ( -3.344 0.000 0.862) 3.454 2.542 ( 3.344 0.000 -0.862) 3.454 2.623 ( -1.301 0.000 -1.653) 2.103 2.623 ( 1.301 0.000 1.653) 2.103 2.733 ( 1.898 0.000 -4.218) 4.625 2.733 ( -1.898 0.000 4.218) 4.625 2.859 ( -4.394 0.000 0.591) 4.433 2.859 ( 4.394 0.000 -0.591) 4.433 2.953 ( 2.870 0.000 -3.500) 4.526 2.953 ( -2.870 0.000 3.500) 4.526 3.021 ( 1.647 0.000 -2.986) 3.410 3.021 ( -1.647 0.000 2.986) 3.410 3.032 ( -3.759 0.000 -1.327) 3.986 3.032 ( 3.759 0.000 1.327) 3.986 3.114 ( 2.470 0.000 -1.291) 2.787 3.114 ( -2.470 0.000 1.291) 2.787 3.226 ( -3.127 0.000 -0.425) 3.156 3.226 ( 3.127 0.000 0.425) 3.156 3.297 ( -1.152 0.000 -2.405) 2.666 3.297 ( 1.152 0.000 2.405) 2.666 3.373 ( -1.428 0.000 -4.608) 4.824 3.373 ( 1.428 0.000 4.608) 4.824 3.514 ( 2.484 0.000 -0.846) 2.624 3.514 ( -2.484 0.000 0.846) 2.624 3.593 ( -6.243 0.000 -0.780) 6.291 3.593 ( 6.243 0.000 0.780) 6.291 3.657 ( 6.762 0.000 -2.916) 7.364 3.657 ( -6.762 0.000 2.916) 7.364 3.688 ( 1.999 0.000 -5.648) 5.992 3.688 ( -1.999 0.000 5.648) 5.992 3.825 ( -3.877 0.000 -2.181) 4.448 3.825 ( 3.877 0.000 2.181) 4.448 3.858 ( -2.580 0.000 -0.814) 2.705 3.858 ( 2.580 0.000 0.814) 2.705 3.907 ( 0.940 0.000 -1.751) 1.988 3.907 ( -0.940 0.000 1.751) 1.988 3.985 ( 3.365 0.000 -1.488) 3.679 3.985 ( -3.365 0.000 1.488) 3.679 4.104 ( 3.501 0.000 -2.358) 4.221 4.104 ( -3.501 0.000 2.358) 4.221 4.191 ( 0.204 0.000 -1.186) 1.203 4.191 ( -0.204 0.000 1.186) 1.203 4.321 ( -1.305 0.000 -1.749) 2.182 4.321 ( 1.305 0.000 1.749) 2.182 4.418 ( -3.765 0.000 -0.832) 3.855 4.418 ( 3.765 0.000 0.832) 3.855 4.487 ( -0.594 0.000 -1.448) 1.565 4.487 ( 0.594 0.000 1.448) 1.565 4.603 ( -2.375 0.000 -1.686) 2.912 4.603 ( 2.375 0.000 1.686) 2.912 4.802 ( -0.378 0.000 -0.084) 0.387 4.802 ( 0.378 0.000 0.084) 0.387 4.945 ( 4.775 0.000 -3.822) 6.116 4.945 ( -4.775 0.000 3.822) 6.116 6.141 ( -0.050 0.000 -0.861) 0.863 6.141 ( 0.050 0.000 0.861) 0.863 6.212 ( 0.497 0.000 -0.639) 0.809 6.212 ( -0.497 0.000 0.639) 0.809 6.478 ( 1.008 0.000 -2.014) 2.252 6.478 ( -1.008 0.000 2.014) 2.252 6.734 ( 0.653 0.000 -1.594) 1.722 6.734 ( -0.653 0.000 1.594) 1.722 6.832 ( -0.058 0.000 -2.320) 2.321 6.832 ( 0.058 0.000 2.320) 2.321 6.919 ( -1.362 0.000 -2.691) 3.016 6.919 ( 1.362 0.000 2.691) 3.016 7.005 ( 2.320 0.000 -1.705) 2.879 7.005 ( -2.320 0.000 1.705) 2.879 7.153 ( 4.603 0.000 -3.437) 5.745 7.153 ( -4.603 0.000 3.437) 5.745 7.823 ( 2.498 0.000 -7.027) 7.457 7.823 ( -2.498 0.000 7.027) 7.457 7.989 ( 1.074 0.000 -0.774) 1.324 7.989 ( -1.074 0.000 0.774) 1.324 8.078 ( 4.071 0.000 -4.008) 5.713 8.078 ( -4.071 0.000 4.008) 5.713 8.331 ( 0.847 0.000 -1.479) 1.705 8.331 ( -0.847 0.000 1.479) 1.705 ======================= Grid point 65 (30/40) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 0.005 0.000 4.618) 4.618 0.628 ( 3.574 0.000 -10.071) 10.686 0.685 ( 7.649 0.000 0.819) 7.692 0.696 ( 3.315 0.000 -6.933) 7.685 0.701 ( 1.249 0.000 1.464) 1.924 0.824 ( 3.896 0.000 10.768) 11.451 0.840 ( -2.778 0.000 -2.883) 4.004 0.937 ( -1.291 0.000 1.481) 1.965 0.952 ( 6.831 0.000 -12.620) 14.350 1.181 ( -3.480 0.000 -3.468) 4.912 1.222 ( -9.801 0.000 10.489) 14.355 1.298 ( 4.063 0.000 3.221) 5.185 1.321 ( 2.185 0.000 -1.597) 2.707 1.415 ( 9.198 0.000 -5.394) 10.663 1.441 ( 1.343 0.000 1.954) 2.371 1.471 ( 1.352 0.000 1.311) 1.883 1.540 ( -1.436 0.000 -7.371) 7.509 1.638 ( -1.048 0.000 6.023) 6.113 1.687 ( -0.622 0.000 6.645) 6.674 1.735 ( 1.169 0.000 -2.913) 3.139 1.813 ( -6.059 0.000 6.301) 8.742 1.828 ( -3.117 0.000 -5.210) 6.071 1.878 ( -1.188 0.000 -1.655) 2.037 1.879 ( -3.893 0.000 5.901) 7.070 1.932 ( -1.667 0.000 0.882) 1.886 1.940 ( -2.026 0.000 0.163) 2.032 1.968 ( 0.635 0.000 -3.272) 3.333 1.986 ( -3.185 0.000 -1.392) 3.476 2.031 ( -0.895 0.000 -3.974) 4.073 2.034 ( -2.823 0.000 -2.038) 3.482 2.073 ( 0.029 0.000 0.349) 0.351 2.093 ( 1.649 0.000 -3.297) 3.687 2.163 ( -3.559 0.000 5.534) 6.580 2.173 ( 3.584 0.000 -2.214) 4.213 2.231 ( -0.029 0.000 0.057) 0.064 2.247 ( -2.481 0.000 1.993) 3.182 2.349 ( 1.310 0.000 -0.825) 1.548 2.362 ( 1.240 0.000 0.460) 1.322 2.380 ( 2.851 0.000 -0.633) 2.920 2.398 ( -2.508 0.000 1.225) 2.791 2.441 ( 3.453 0.000 -2.267) 4.131 2.523 ( 1.628 0.000 0.400) 1.677 2.561 ( 2.095 0.000 -1.479) 2.565 2.607 ( 0.959 0.000 0.459) 1.063 2.626 ( 0.662 0.000 3.669) 3.728 2.657 ( 0.266 0.000 0.265) 0.376 2.720 ( 0.284 0.000 -2.276) 2.294 2.745 ( -0.406 0.000 4.563) 4.581 2.818 ( 2.599 0.000 -2.843) 3.852 2.849 ( -4.923 0.000 4.177) 6.457 2.924 ( -3.179 0.000 -0.030) 3.180 2.938 ( -1.810 0.000 -4.704) 5.041 2.965 ( 1.347 0.000 -0.079) 1.349 2.989 ( -1.093 0.000 -4.358) 4.493 3.029 ( 0.674 0.000 2.615) 2.701 3.050 ( 0.518 0.000 -1.909) 1.978 3.074 ( -3.355 0.000 1.741) 3.780 3.155 ( -1.500 0.000 -2.379) 2.812 3.166 ( -1.927 0.000 0.329) 1.955 3.198 ( -2.410 0.000 -1.583) 2.883 3.314 ( 5.071 0.000 3.690) 6.272 3.335 ( -0.420 0.000 0.531) 0.678 3.420 ( 1.138 0.000 -0.472) 1.232 3.440 ( -4.909 0.000 -2.440) 5.482 3.449 ( 2.207 0.000 5.810) 6.215 3.509 ( -0.093 0.000 3.005) 3.006 3.550 ( -1.311 0.000 0.072) 1.313 3.608 ( -4.739 0.000 2.561) 5.387 3.621 ( 4.250 0.000 0.370) 4.266 3.659 ( -4.327 0.000 -2.378) 4.937 3.669 ( 1.512 0.000 -3.023) 3.380 3.697 ( 0.212 0.000 -1.144) 1.164 3.823 ( 5.229 0.000 0.319) 5.238 3.852 ( 3.233 0.000 -4.007) 5.149 3.856 ( -0.613 0.000 -0.608) 0.864 3.913 ( 1.111 0.000 -0.795) 1.366 3.920 ( 0.693 0.000 2.999) 3.078 3.925 ( 0.944 0.000 0.731) 1.194 3.983 ( 1.631 0.000 0.962) 1.894 4.046 ( 0.464 0.000 0.815) 0.938 4.073 ( -0.575 0.000 1.208) 1.338 4.143 ( -1.384 0.000 -2.841) 3.161 4.155 ( 0.909 0.000 -0.218) 0.935 4.159 ( -0.852 0.000 0.710) 1.109 4.315 ( -0.993 0.000 -2.278) 2.485 4.330 ( 0.449 0.000 -0.990) 1.087 4.417 ( -3.120 0.000 0.760) 3.211 4.425 ( -0.603 0.000 1.196) 1.339 4.474 ( 3.498 0.000 0.268) 3.509 4.530 ( 2.176 0.000 1.463) 2.622 4.561 ( -0.933 0.000 -0.701) 1.167 4.597 ( -3.779 0.000 0.906) 3.886 4.797 ( 1.318 0.000 -3.039) 3.312 4.850 ( 2.131 0.000 2.124) 3.008 4.904 ( -0.897 0.000 4.407) 4.497 5.000 ( 3.194 0.000 -4.889) 5.840 6.138 ( 0.414 0.000 -0.895) 0.986 6.146 ( -0.297 0.000 0.899) 0.947 6.213 ( 0.140 0.000 0.547) 0.565 6.219 ( 0.647 0.000 -0.903) 1.111 6.458 ( -2.072 0.000 2.086) 2.940 6.464 ( -0.448 0.000 -2.578) 2.617 6.726 ( -0.832 0.000 1.163) 1.430 6.727 ( 0.022 0.000 -1.447) 1.447 6.821 ( 0.956 0.000 -2.201) 2.399 6.832 ( -0.001 0.000 -1.589) 1.589 6.868 ( -2.012 0.000 0.471) 2.066 6.901 ( -4.567 0.000 3.693) 5.874 7.022 ( 1.486 0.000 3.296) 3.615 7.067 ( 3.711 0.000 -2.607) 4.535 7.203 ( 5.110 0.000 4.793) 7.006 7.290 ( 7.428 0.000 1.761) 7.634 7.806 ( 0.916 0.000 -7.607) 7.662 7.806 ( -4.987 0.000 6.370) 8.090 7.949 ( -3.005 0.000 2.802) 4.109 8.000 ( 0.650 0.000 -0.433) 0.781 8.022 ( -1.433 0.000 0.251) 1.455 8.072 ( -0.256 0.000 -7.335) 7.340 8.329 ( -0.486 0.000 1.723) 1.790 8.336 ( 0.667 0.000 -1.561) 1.698 ======================= Grid point 66 (31/40) ======================= q-point: (-0.50 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 3.638 0.000 -12.990) 13.490 0.592 ( -3.638 0.000 12.990) 13.490 0.718 ( 1.553 0.000 -6.567) 6.748 0.718 ( -1.553 0.000 6.567) 6.748 0.824 ( 5.651 0.000 -1.917) 5.967 0.824 ( -5.651 0.000 1.917) 5.967 0.882 ( 8.424 0.000 -6.886) 10.880 0.882 ( -8.424 0.000 6.886) 10.880 1.092 ( 0.447 0.000 -5.062) 5.082 1.092 ( -0.447 0.000 5.062) 5.082 1.238 ( -14.169 0.000 4.611) 14.901 1.238 ( 14.169 0.000 -4.611) 14.901 1.407 ( -3.689 0.000 -5.739) 6.822 1.407 ( 3.689 0.000 5.739) 6.822 1.481 ( -1.064 0.000 -1.515) 1.852 1.481 ( 1.064 0.000 1.515) 1.852 1.601 ( -8.584 0.000 2.846) 9.044 1.601 ( 8.584 0.000 -2.846) 9.044 1.712 ( 0.084 0.000 -4.255) 4.256 1.712 ( -0.084 0.000 4.255) 4.256 1.750 ( 1.807 0.000 -4.515) 4.863 1.750 ( -1.807 0.000 4.515) 4.863 1.862 ( 1.598 0.000 -3.640) 3.975 1.862 ( -1.598 0.000 3.640) 3.975 1.907 ( 0.537 0.000 -0.634) 0.831 1.907 ( -0.537 0.000 0.634) 0.831 1.946 ( 1.025 0.000 -2.005) 2.252 1.946 ( -1.025 0.000 2.005) 2.252 1.997 ( 2.056 0.000 -3.432) 4.001 1.997 ( -2.056 0.000 3.432) 4.001 2.124 ( 0.927 0.000 -1.162) 1.486 2.124 ( -0.927 0.000 1.162) 1.486 2.155 ( -1.482 0.000 -3.219) 3.544 2.155 ( 1.482 0.000 3.219) 3.544 2.229 ( 1.086 0.000 -1.490) 1.844 2.229 ( -1.086 0.000 1.490) 1.844 2.371 ( 1.241 0.000 -1.786) 2.175 2.371 ( -1.241 0.000 1.786) 2.175 2.397 ( -2.111 0.000 -0.740) 2.237 2.397 ( 2.111 0.000 0.740) 2.237 2.525 ( -3.129 0.000 0.799) 3.229 2.525 ( 3.129 0.000 -0.799) 3.229 2.575 ( 3.241 0.000 -3.233) 4.578 2.575 ( -3.241 0.000 3.233) 4.578 2.651 ( -1.268 0.000 -1.460) 1.934 2.651 ( 1.268 0.000 1.460) 1.934 2.751 ( 2.065 0.000 -3.316) 3.906 2.751 ( -2.065 0.000 3.316) 3.906 2.816 ( 1.356 0.000 -5.581) 5.743 2.816 ( -1.356 0.000 5.581) 5.743 2.931 ( 1.163 0.000 -2.683) 2.924 2.931 ( -1.163 0.000 2.683) 2.924 2.956 ( 0.893 0.000 -2.307) 2.474 2.956 ( -0.893 0.000 2.307) 2.474 3.021 ( 0.636 0.000 -1.923) 2.025 3.021 ( -0.636 0.000 1.923) 2.025 3.092 ( -2.602 0.000 -2.219) 3.420 3.092 ( 2.602 0.000 2.219) 3.420 3.155 ( -0.446 0.000 -1.353) 1.425 3.155 ( 0.446 0.000 1.353) 1.425 3.339 ( -1.805 0.000 0.332) 1.836 3.339 ( 1.805 0.000 -0.332) 1.836 3.456 ( -1.726 0.000 -2.464) 3.008 3.456 ( 1.726 0.000 2.464) 3.008 3.491 ( -7.705 0.000 -0.854) 7.752 3.491 ( 7.705 0.000 0.854) 7.752 3.553 ( 3.022 0.000 -3.472) 4.603 3.553 ( -3.022 0.000 3.472) 4.603 3.584 ( -2.609 0.000 -2.797) 3.825 3.584 ( 2.609 0.000 2.797) 3.825 3.726 ( 0.134 0.000 -3.846) 3.848 3.726 ( -0.134 0.000 3.846) 3.848 3.852 ( 1.664 0.000 -6.293) 6.509 3.852 ( -1.664 0.000 6.293) 6.509 3.911 ( -1.594 0.000 -0.249) 1.613 3.911 ( 1.594 0.000 0.249) 1.613 3.942 ( 2.504 0.000 -3.751) 4.510 3.942 ( -2.504 0.000 3.751) 4.510 4.019 ( -1.786 0.000 0.236) 1.802 4.019 ( 1.786 0.000 -0.236) 1.802 4.088 ( -1.856 0.000 -1.255) 2.240 4.088 ( 1.856 0.000 1.255) 2.240 4.168 ( -0.017 0.000 -0.977) 0.977 4.168 ( 0.017 0.000 0.977) 0.977 4.306 ( 1.244 0.000 -2.274) 2.592 4.306 ( -1.244 0.000 2.274) 2.592 4.404 ( -0.011 0.000 -1.369) 1.369 4.404 ( 0.011 0.000 1.369) 1.369 4.533 ( -0.885 0.000 0.032) 0.886 4.533 ( 0.885 0.000 -0.032) 0.886 4.558 ( 0.486 0.000 -1.780) 1.846 4.558 ( -0.486 0.000 1.780) 1.846 4.826 ( 3.724 0.000 -3.437) 5.068 4.826 ( -3.724 0.000 3.437) 5.068 4.982 ( -1.218 0.000 -6.046) 6.167 4.982 ( 1.218 0.000 6.046) 6.167 6.143 ( 0.632 0.000 -0.893) 1.094 6.143 ( -0.632 0.000 0.893) 1.094 6.220 ( 0.068 0.000 -0.859) 0.861 6.220 ( -0.068 0.000 0.859) 0.861 6.445 ( 0.716 0.000 -2.520) 2.620 6.445 ( -0.716 0.000 2.520) 2.620 6.722 ( 0.394 0.000 -1.042) 1.114 6.722 ( -0.394 0.000 1.042) 1.114 6.832 ( 0.772 0.000 -1.340) 1.546 6.832 ( -0.772 0.000 1.340) 1.546 6.850 ( 2.028 0.000 -2.948) 3.578 6.850 ( -2.028 0.000 2.948) 3.578 7.074 ( -0.340 0.000 -4.099) 4.113 7.074 ( 0.340 0.000 4.099) 4.113 7.333 ( -3.194 0.000 -3.428) 4.686 7.333 ( 3.194 0.000 3.428) 4.686 7.767 ( 1.887 0.000 -7.673) 7.901 7.767 ( -1.887 0.000 7.673) 7.901 7.990 ( -1.571 0.000 -8.095) 8.246 7.990 ( 1.571 0.000 8.095) 8.246 8.010 ( -0.334 0.000 0.063) 0.340 8.010 ( 0.334 0.000 -0.063) 0.340 8.334 ( 0.371 0.000 -1.749) 1.788 8.334 ( -0.371 0.000 1.749) 1.788 ======================= Grid point 69 (32/40) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 3.844 5.262 -4.724) 8.049 0.576 ( -3.844 5.262 4.724) 8.049 0.682 ( 0.883 2.921 -5.870) 6.616 0.682 ( -0.883 2.921 5.870) 6.616 0.805 ( -1.097 4.109 -0.696) 4.309 0.805 ( 1.097 4.109 0.696) 4.309 1.017 ( -1.090 10.192 -1.451) 10.352 1.017 ( 1.090 10.192 1.451) 10.352 1.183 ( -1.778 2.956 -9.553) 10.157 1.183 ( 1.778 2.956 9.553) 10.157 1.241 ( -3.492 0.162 -0.625) 3.551 1.241 ( 3.492 0.162 0.625) 3.551 1.340 ( -1.960 2.903 -2.551) 4.333 1.340 ( 1.960 2.903 2.551) 4.333 1.435 ( -3.695 -0.918 -1.679) 4.161 1.435 ( 3.695 -0.918 1.679) 4.161 1.594 ( 1.481 -1.808 -7.898) 8.237 1.594 ( -1.481 -1.808 7.898) 8.237 1.672 ( 0.967 -3.530 -3.689) 5.197 1.672 ( -0.967 -3.530 3.689) 5.197 1.741 ( -1.437 -5.821 -3.052) 6.728 1.741 ( 1.437 -5.821 3.052) 6.728 1.855 ( 1.943 -2.421 -2.837) 4.205 1.855 ( -1.943 -2.421 2.837) 4.205 1.895 ( 0.272 -6.028 -1.084) 6.131 1.895 ( -0.272 -6.028 1.084) 6.131 1.964 ( 2.689 -2.392 -3.584) 5.079 1.964 ( -2.689 -2.392 3.584) 5.079 2.028 ( -2.982 -3.686 -2.668) 5.440 2.028 ( 2.982 -3.686 2.668) 5.440 2.126 ( 1.684 1.030 -1.925) 2.757 2.126 ( -1.684 1.030 1.925) 2.757 2.215 ( -1.024 -0.663 -0.984) 1.567 2.215 ( 1.024 -0.663 0.984) 1.567 2.255 ( -0.640 5.096 -2.403) 5.671 2.255 ( 0.640 5.096 2.403) 5.671 2.339 ( 0.416 -0.117 -2.137) 2.180 2.339 ( -0.416 -0.117 2.137) 2.180 2.412 ( 3.947 4.793 -3.683) 7.219 2.412 ( -3.947 4.793 3.683) 7.219 2.472 ( -0.648 -1.163 -2.771) 3.075 2.472 ( 0.648 -1.163 2.771) 3.075 2.526 ( -3.557 -0.375 -2.514) 4.372 2.526 ( 3.557 -0.375 2.514) 4.372 2.653 ( -0.523 0.881 -0.827) 1.317 2.653 ( 0.523 0.881 0.827) 1.317 2.735 ( 3.253 -0.355 -3.695) 4.936 2.735 ( -3.253 -0.355 3.695) 4.936 2.892 ( 0.027 1.332 -1.965) 2.374 2.892 ( -0.027 1.332 1.965) 2.374 2.949 ( -2.583 -2.803 -2.155) 4.378 2.949 ( 2.583 -2.803 2.155) 4.378 2.973 ( 4.215 2.327 -5.079) 6.998 2.973 ( -4.215 2.327 5.079) 6.998 3.071 ( -2.901 1.323 -1.410) 3.486 3.071 ( 2.901 1.323 1.410) 3.486 3.122 ( 0.843 -0.347 -0.953) 1.318 3.122 ( -0.843 -0.347 0.953) 1.318 3.179 ( -1.790 -2.090 -3.184) 4.208 3.179 ( 1.790 -2.090 3.184) 4.208 3.309 ( 0.289 -0.980 -1.045) 1.462 3.309 ( -0.289 -0.980 1.045) 1.462 3.417 ( -1.761 2.203 -1.816) 3.354 3.417 ( 1.761 2.203 1.816) 3.354 3.488 ( -1.924 -0.626 0.150) 2.029 3.488 ( 1.924 -0.626 -0.150) 2.029 3.564 ( -2.843 0.131 -2.309) 3.665 3.564 ( 2.843 0.131 2.309) 3.665 3.673 ( 2.708 -0.863 -2.035) 3.496 3.673 ( -2.708 -0.863 2.035) 3.496 3.699 ( -1.665 -0.237 -1.371) 2.170 3.699 ( 1.665 -0.237 1.371) 2.170 3.836 ( -3.226 1.669 -1.497) 3.929 3.836 ( 3.226 1.669 1.497) 3.929 3.880 ( 0.302 -1.172 -1.514) 1.938 3.880 ( -0.302 -1.172 1.514) 1.938 3.925 ( -0.021 2.849 -3.846) 4.787 3.925 ( 0.021 2.849 3.846) 4.787 3.970 ( -0.221 0.282 -0.503) 0.617 3.970 ( 0.221 0.282 0.503) 0.617 4.035 ( 1.120 -2.755 -1.328) 3.257 4.035 ( -1.120 -2.755 1.328) 3.257 4.187 ( -0.429 -3.585 -2.171) 4.213 4.187 ( 0.429 -3.585 2.171) 4.213 4.303 ( -1.603 1.491 -2.525) 3.342 4.303 ( 1.603 1.491 2.525) 3.342 4.432 ( -2.449 0.117 -1.179) 2.720 4.432 ( 2.449 0.117 1.179) 2.720 4.490 ( -0.439 0.071 -1.781) 1.836 4.490 ( 0.439 0.071 1.781) 1.836 4.621 ( -2.242 0.541 -2.069) 3.099 4.621 ( 2.242 0.541 2.069) 3.099 4.832 ( -3.943 2.408 0.717) 4.676 4.832 ( 3.943 2.408 -0.717) 4.676 4.908 ( 1.551 -2.928 -2.557) 4.185 4.908 ( -1.551 -2.928 2.557) 4.185 6.148 ( 0.534 0.839 -1.306) 1.642 6.148 ( -0.534 0.839 1.306) 1.642 6.265 ( 0.378 3.759 -0.958) 3.897 6.265 ( -0.378 3.759 0.958) 3.897 6.494 ( 0.646 1.577 -2.701) 3.194 6.494 ( -0.646 1.577 2.701) 3.194 6.722 ( 0.019 -0.607 -1.458) 1.579 6.722 ( -0.019 -0.607 1.458) 1.579 6.789 ( 0.919 -2.208 -4.805) 5.367 6.789 ( -0.919 -2.208 4.805) 5.367 6.940 ( -1.118 0.598 -2.151) 2.497 6.940 ( 1.118 0.598 2.151) 2.497 7.099 ( -0.301 5.687 -5.440) 7.875 7.099 ( 0.301 5.687 5.440) 7.875 7.158 ( -4.993 1.621 -0.599) 5.284 7.158 ( 4.993 1.621 0.599) 5.284 7.756 ( 0.891 -5.988 -4.885) 7.779 7.756 ( -0.891 -5.988 4.885) 7.779 7.961 ( -2.392 -2.403 -0.331) 3.407 7.961 ( 2.392 -2.403 0.331) 3.407 8.050 ( -0.674 -1.416 -1.789) 2.379 8.050 ( 0.674 -1.416 1.789) 2.379 8.346 ( 0.065 0.716 -0.776) 1.058 8.346 ( -0.065 0.716 0.776) 1.058 ======================= Grid point 71 (33/40) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 3.283 5.526 0.162) 6.430 0.651 ( 0.377 1.805 2.754) 3.314 0.701 ( 4.994 2.989 -6.842) 8.983 0.714 ( 6.136 3.618 -4.911) 8.652 0.802 ( -1.389 0.121 5.883) 6.046 0.828 ( 2.169 4.990 2.499) 5.988 0.965 ( -1.100 9.172 -5.276) 10.638 1.053 ( -1.760 10.127 3.665) 10.913 1.102 ( 4.370 8.377 -8.398) 12.641 1.135 ( -5.346 -1.866 1.789) 5.939 1.253 ( -6.930 2.420 4.975) 8.867 1.298 ( -1.811 -0.484 -3.240) 3.743 1.333 ( 3.723 -0.166 2.198) 4.327 1.385 ( 7.901 -0.738 1.415) 8.060 1.436 ( 3.600 0.232 -1.109) 3.774 1.484 ( 0.226 0.437 -0.339) 0.597 1.560 ( -0.918 0.666 -4.643) 4.779 1.626 ( -0.627 -4.401 3.714) 5.793 1.654 ( 0.307 -0.461 0.888) 1.047 1.683 ( 0.156 -4.878 0.599) 4.918 1.736 ( 1.338 -6.591 1.418) 6.873 1.775 ( -3.086 -4.548 3.916) 6.749 1.813 ( -3.737 -4.118 0.795) 5.618 1.840 ( -4.273 -4.586 -0.734) 6.311 1.854 ( -0.268 -3.467 -2.669) 4.384 1.865 ( -0.231 -1.578 -2.031) 2.583 1.909 ( -2.515 -4.767 -1.518) 5.599 1.946 ( -2.431 -1.106 -0.267) 2.684 1.986 ( -1.613 -2.085 -1.526) 3.046 2.045 ( -4.355 -0.868 1.607) 4.723 2.100 ( 0.363 0.233 2.923) 2.955 2.144 ( 1.243 -0.651 -0.457) 1.476 2.194 ( 1.474 4.207 -0.573) 4.495 2.218 ( 0.129 -1.837 0.687) 1.966 2.257 ( 0.496 2.271 -3.885) 4.527 2.323 ( 3.498 1.934 2.995) 4.994 2.330 ( -0.951 2.289 -0.985) 2.668 2.365 ( 0.766 2.095 1.852) 2.899 2.395 ( 1.192 1.137 1.664) 2.342 2.446 ( -1.088 4.551 3.866) 6.070 2.463 ( 1.340 2.077 -2.165) 3.286 2.495 ( 3.223 -0.949 -3.731) 5.021 2.540 ( 2.996 -1.689 0.830) 3.538 2.595 ( 1.989 -1.049 1.673) 2.803 2.612 ( -2.309 -1.695 1.998) 3.493 2.686 ( -0.235 0.977 -0.581) 1.160 2.700 ( -1.834 0.103 1.402) 2.311 2.748 ( 1.514 0.523 -2.918) 3.329 2.811 ( -2.395 -3.516 -3.818) 5.717 2.862 ( -2.086 2.205 1.033) 3.207 2.896 ( -3.398 2.383 1.092) 4.292 2.925 ( -2.333 -0.454 -1.272) 2.695 2.983 ( -1.489 1.012 1.137) 2.130 3.007 ( 1.625 2.863 -0.575) 3.342 3.040 ( 1.751 -0.146 -2.852) 3.350 3.078 ( -0.887 -0.526 -2.147) 2.382 3.115 ( -1.780 2.216 -0.184) 2.848 3.142 ( -0.254 0.855 1.784) 1.995 3.210 ( 1.122 -1.530 1.240) 2.267 3.233 ( 3.891 -1.586 0.318) 4.214 3.244 ( -4.526 2.893 -0.812) 5.433 3.328 ( 3.736 -5.187 -1.083) 6.484 3.394 ( 0.146 0.514 2.469) 2.526 3.442 ( -3.456 1.083 -0.554) 3.663 3.453 ( 0.314 -0.012 0.789) 0.849 3.497 ( 0.511 -0.602 2.186) 2.324 3.526 ( -1.179 -2.572 3.554) 4.543 3.594 ( -0.060 3.371 -0.917) 3.494 3.617 ( -1.283 -1.776 0.602) 2.272 3.644 ( -1.363 -0.332 -4.825) 5.025 3.691 ( -3.708 0.297 -0.782) 3.801 3.743 ( 0.317 3.681 -1.760) 4.092 3.817 ( 2.684 -1.480 -0.131) 3.068 3.849 ( -0.815 -6.023 -2.972) 6.766 3.878 ( 0.438 -0.252 -0.412) 0.652 3.899 ( 1.606 -0.985 0.993) 2.130 3.931 ( 1.206 1.776 1.843) 2.830 3.939 ( -0.132 0.947 0.617) 1.138 3.965 ( 0.484 2.850 3.275) 4.368 3.992 ( 0.037 -0.272 -0.842) 0.885 4.067 ( 2.346 1.408 -0.223) 2.745 4.082 ( 5.136 -1.851 0.555) 5.487 4.173 ( 1.390 -3.346 0.314) 3.637 4.230 ( 1.890 -1.983 -0.678) 2.822 4.287 ( -1.048 3.387 -0.174) 3.549 4.373 ( 0.991 0.653 1.698) 2.071 4.410 ( -1.472 1.020 -2.099) 2.759 4.432 ( 0.409 -0.085 1.958) 2.002 4.453 ( -1.683 0.135 -1.289) 2.124 4.519 ( 1.421 -0.683 1.588) 2.238 4.566 ( -0.419 0.068 1.320) 1.387 4.632 ( -1.566 2.875 -1.302) 3.523 4.759 ( -2.000 -1.361 -2.160) 3.243 4.840 ( -3.840 -2.610 2.125) 5.106 4.921 ( 3.906 0.859 -0.850) 4.089 4.960 ( 2.327 -2.657 -1.253) 3.748 6.142 ( 0.003 0.706 0.207) 0.736 6.155 ( 0.286 0.936 -0.717) 1.213 6.265 ( 0.055 3.820 0.948) 3.937 6.275 ( 0.488 4.024 -0.237) 4.061 6.466 ( -1.223 1.078 -1.068) 1.949 6.481 ( -1.685 1.463 0.064) 2.232 6.717 ( 0.874 -0.049 -0.806) 1.190 6.740 ( 0.479 0.430 0.251) 0.691 6.783 ( 1.522 -0.833 -3.529) 3.932 6.802 ( -1.698 -2.596 4.513) 5.476 6.909 ( -0.371 2.454 -0.854) 2.625 6.956 ( -1.595 1.852 1.576) 2.909 7.056 ( -1.955 3.468 1.293) 4.186 7.082 ( 1.765 1.300 -4.401) 4.917 7.224 ( 5.484 1.592 4.491) 7.265 7.282 ( 4.968 -0.231 2.360) 5.505 7.704 ( -2.168 -8.132 -3.087) 8.965 7.736 ( -4.350 -6.127 -0.516) 7.532 7.928 ( 0.236 -1.192 2.971) 3.210 7.992 ( 0.925 -0.751 -0.192) 1.207 8.022 ( -0.511 0.259 -0.177) 0.599 8.071 ( -0.262 -0.783 -1.469) 1.685 8.336 ( -0.134 0.426 -0.889) 0.995 8.344 ( -0.358 0.373 -0.140) 0.536 ======================= Grid point 72 (34/40) ======================= q-point: (-0.50 0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 3.907 5.541 -9.432) 11.616 0.633 ( -3.907 5.541 9.432) 11.616 0.764 ( -2.643 1.688 -0.804) 3.237 0.764 ( 2.643 1.688 0.804) 3.237 0.867 ( 6.663 0.723 -6.467) 9.313 0.867 ( -6.663 0.723 6.467) 9.313 0.959 ( 1.933 7.698 -6.902) 10.518 0.959 ( -1.933 7.698 6.902) 10.518 1.096 ( -1.272 1.242 -1.951) 2.640 1.096 ( 1.272 1.242 1.951) 2.640 1.275 ( 5.064 3.738 -3.864) 7.385 1.275 ( -5.064 3.738 3.864) 7.385 1.393 ( 0.628 -0.339 -5.747) 5.791 1.393 ( -0.628 -0.339 5.747) 5.791 1.488 ( -1.325 -0.459 -1.780) 2.266 1.488 ( 1.325 -0.459 1.780) 2.266 1.582 ( 5.318 -2.500 -2.835) 6.524 1.582 ( -5.318 -2.500 2.835) 6.524 1.672 ( 2.729 -3.670 -2.829) 5.377 1.672 ( -2.729 -3.670 2.829) 5.377 1.750 ( 0.492 -0.831 -2.925) 3.080 1.750 ( -0.492 -0.831 2.925) 3.080 1.788 ( -0.896 -6.031 -1.910) 6.389 1.788 ( 0.896 -6.031 1.910) 6.389 1.830 ( 2.384 -1.133 -2.719) 3.790 1.830 ( -2.384 -1.133 2.719) 3.790 1.901 ( 1.214 -3.223 -1.765) 3.870 1.901 ( -1.214 -3.223 1.765) 3.870 1.977 ( -0.042 -0.137 -1.307) 1.314 1.977 ( 0.042 -0.137 1.307) 1.314 2.148 ( -0.479 -1.152 -2.806) 3.071 2.148 ( 0.479 -1.152 2.806) 3.071 2.218 ( -0.059 -0.203 -4.554) 4.559 2.218 ( 0.059 -0.203 4.554) 4.559 2.272 ( 1.117 4.421 -1.773) 4.893 2.272 ( -1.117 4.421 1.773) 4.893 2.375 ( 0.965 1.006 -2.961) 3.273 2.375 ( -0.965 1.006 2.961) 3.273 2.453 ( 1.277 3.504 -1.369) 3.973 2.453 ( -1.277 3.504 1.369) 3.973 2.488 ( 0.027 -0.376 -1.138) 1.199 2.488 ( -0.027 -0.376 1.138) 1.199 2.577 ( 0.652 -0.048 -1.301) 1.456 2.577 ( -0.652 -0.048 1.301) 1.456 2.646 ( -2.419 -0.786 -1.296) 2.855 2.646 ( 2.419 -0.786 1.296) 2.855 2.733 ( 1.749 -1.108 -3.454) 4.027 2.733 ( -1.749 -1.108 3.454) 4.027 2.807 ( -3.994 -2.250 -0.367) 4.599 2.807 ( 3.994 -2.250 0.367) 4.599 2.877 ( -1.714 1.944 -0.660) 2.674 2.877 ( 1.714 1.944 0.660) 2.674 2.986 ( -0.804 -0.240 -2.853) 2.974 2.986 ( 0.804 -0.240 2.853) 2.974 3.057 ( -1.995 1.922 -1.397) 3.103 3.057 ( 1.995 1.922 1.397) 3.103 3.133 ( -1.614 3.233 -1.890) 4.078 3.133 ( 1.614 3.233 1.890) 4.078 3.174 ( 0.187 1.601 -4.490) 4.771 3.174 ( -0.187 1.601 4.490) 4.771 3.335 ( -0.535 -1.386 -4.310) 4.559 3.335 ( 0.535 -1.386 4.310) 4.559 3.420 ( 2.817 -1.995 -1.554) 3.786 3.420 ( -2.817 -1.995 1.554) 3.786 3.500 ( 0.455 -3.547 -1.819) 4.012 3.500 ( -0.455 -3.547 1.819) 4.012 3.536 ( -0.455 2.440 -4.481) 5.122 3.536 ( 0.455 2.440 4.481) 5.122 3.603 ( -1.754 1.098 -0.952) 2.278 3.603 ( 1.754 1.098 0.952) 2.278 3.692 ( -2.468 -0.220 -3.960) 4.671 3.692 ( 2.468 -0.220 3.960) 4.671 3.832 ( -0.372 -3.180 -1.042) 3.367 3.832 ( 0.372 -3.180 1.042) 3.367 3.905 ( -0.026 -1.384 -2.375) 2.749 3.905 ( 0.026 -1.384 2.375) 2.749 3.944 ( 0.529 0.941 -1.150) 1.577 3.944 ( -0.529 0.941 1.150) 1.577 3.984 ( 0.126 -0.236 -3.246) 3.257 3.984 ( -0.126 -0.236 3.246) 3.257 4.137 ( -0.594 1.184 -2.251) 2.612 4.137 ( 0.594 1.184 2.251) 2.612 4.240 ( -1.098 -0.320 -3.891) 4.056 4.240 ( 1.098 -0.320 3.891) 4.056 4.275 ( -4.473 2.772 -1.643) 5.512 4.275 ( 4.473 2.772 1.643) 5.512 4.412 ( -0.853 0.693 -1.852) 2.153 4.412 ( 0.853 0.693 1.852) 2.153 4.516 ( -2.347 -0.775 -1.393) 2.837 4.516 ( 2.347 -0.775 1.393) 2.837 4.587 ( -0.621 2.508 -3.480) 4.334 4.587 ( 0.621 2.508 3.480) 4.334 4.770 ( 2.784 -4.207 -1.599) 5.293 4.770 ( -2.784 -4.207 1.599) 5.293 4.969 ( 0.835 -1.275 -3.246) 3.586 4.969 ( -0.835 -1.275 3.246) 3.586 6.149 ( 0.015 0.842 -1.015) 1.319 6.149 ( -0.015 0.842 1.015) 1.319 6.275 ( 0.030 4.083 -1.141) 4.240 6.275 ( -0.030 4.083 1.141) 4.240 6.454 ( 0.830 0.942 -2.503) 2.801 6.454 ( -0.830 0.942 2.503) 2.801 6.737 ( 0.634 0.938 -1.338) 1.753 6.737 ( -0.634 0.938 1.338) 1.753 6.791 ( 2.246 -1.175 -4.363) 5.046 6.791 ( -2.246 -1.175 4.363) 5.046 6.918 ( 1.895 3.377 -1.204) 4.056 6.918 ( -1.895 3.377 1.204) 4.056 7.072 ( -0.130 0.203 -3.693) 3.700 7.072 ( 0.130 0.203 3.693) 3.700 7.329 ( -1.294 -0.565 -1.959) 2.415 7.329 ( 1.294 -0.565 1.959) 2.415 7.663 ( 1.800 -7.898 -3.203) 8.711 7.663 ( -1.800 -7.898 3.203) 8.711 7.987 ( -0.582 -0.599 -3.895) 3.984 7.987 ( 0.582 -0.599 3.895) 3.984 8.028 ( -0.868 1.155 -2.237) 2.663 8.028 ( 0.868 1.155 2.237) 2.663 8.335 ( 0.417 0.050 -1.205) 1.276 8.335 ( -0.417 0.050 1.205) 1.276 ======================= Grid point 75 (35/40) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.412 4.808 -4.413) 6.539 0.725 ( -0.412 4.808 4.413) 6.539 0.797 ( 0.659 7.891 -0.823) 7.961 0.797 ( -0.659 7.891 0.823) 7.961 0.904 ( -0.443 6.492 -3.849) 7.561 0.904 ( 0.443 6.492 3.849) 7.561 1.167 ( 2.265 -0.820 -4.540) 5.139 1.167 ( -2.265 -0.820 4.540) 5.139 1.207 ( -2.971 3.757 -1.014) 4.896 1.207 ( 2.971 3.757 1.014) 4.896 1.290 ( 0.594 1.236 -3.750) 3.993 1.290 ( -0.594 1.236 3.750) 3.993 1.346 ( -1.413 -2.947 -1.019) 3.424 1.346 ( 1.413 -2.947 1.019) 3.424 1.480 ( 2.536 1.999 -2.730) 4.228 1.480 ( -2.536 1.999 2.730) 4.228 1.498 ( 2.394 -3.643 -2.124) 4.849 1.498 ( -2.394 -3.643 2.124) 4.849 1.572 ( 0.906 -4.474 -1.447) 4.789 1.572 ( -0.906 -4.474 1.447) 4.789 1.685 ( 0.480 -1.694 -4.283) 4.631 1.685 ( -0.480 -1.694 4.283) 4.631 1.754 ( -3.187 -0.632 -3.371) 4.682 1.754 ( 3.187 -0.632 3.371) 4.682 1.830 ( -2.143 -2.027 -1.174) 3.174 1.830 ( 2.143 -2.027 1.174) 3.174 1.901 ( 1.364 -1.158 -4.160) 4.529 1.901 ( -1.364 -1.158 4.160) 4.529 1.989 ( 1.931 -1.179 -1.848) 2.921 1.989 ( -1.931 -1.179 1.848) 2.921 2.094 ( -0.382 -3.828 -1.554) 4.149 2.094 ( 0.382 -3.828 1.554) 4.149 2.200 ( 2.503 0.503 -3.427) 4.274 2.200 ( -2.503 0.503 3.427) 4.274 2.320 ( -2.896 0.321 -0.862) 3.039 2.320 ( 2.896 0.321 0.862) 3.039 2.347 ( -2.160 -2.478 -3.494) 4.798 2.347 ( 2.160 -2.478 3.494) 4.798 2.472 ( 0.120 4.253 -1.900) 4.660 2.472 ( -0.120 4.253 1.900) 4.660 2.512 ( -2.173 2.176 -2.072) 3.709 2.512 ( 2.173 2.176 2.072) 3.709 2.574 ( -0.437 4.556 -1.568) 4.838 2.574 ( 0.437 4.556 1.568) 4.838 2.667 ( -0.612 1.902 -0.823) 2.160 2.667 ( 0.612 1.902 0.823) 2.160 2.753 ( 3.600 1.110 -4.461) 5.838 2.753 ( -3.600 1.110 4.461) 5.838 2.870 ( -5.276 -1.601 -2.975) 6.265 2.870 ( 5.276 -1.601 2.975) 6.265 2.913 ( 1.660 -2.402 -1.378) 3.229 2.913 ( -1.660 -2.402 1.378) 3.229 2.992 ( 1.678 -1.525 -3.530) 4.195 2.992 ( -1.678 -1.525 3.530) 4.195 3.067 ( 0.797 -1.343 -0.393) 1.611 3.067 ( -0.797 -1.343 0.393) 1.611 3.109 ( -2.499 -0.692 -1.318) 2.909 3.109 ( 2.499 -0.692 1.318) 2.909 3.145 ( -0.929 -1.002 -4.524) 4.726 3.145 ( 0.929 -1.002 4.524) 4.726 3.293 ( -0.010 1.507 -0.995) 1.806 3.293 ( 0.010 1.507 0.995) 1.806 3.443 ( -1.041 -0.101 -4.170) 4.299 3.443 ( 1.041 -0.101 4.170) 4.299 3.523 ( -1.536 2.028 -2.182) 3.352 3.523 ( 1.536 2.028 2.182) 3.352 3.583 ( -3.088 -0.720 0.566) 3.221 3.583 ( 3.088 -0.720 -0.566) 3.221 3.614 ( -2.477 -1.382 -1.410) 3.168 3.614 ( 2.477 -1.382 1.410) 3.168 3.671 ( -0.657 -1.729 -0.876) 2.047 3.671 ( 0.657 -1.729 0.876) 2.047 3.806 ( 1.107 -2.844 -1.498) 3.400 3.806 ( -1.107 -2.844 1.498) 3.400 3.900 ( -4.945 1.635 1.051) 5.313 3.900 ( 4.945 1.635 -1.051) 5.313 3.950 ( 0.139 -0.248 -1.757) 1.779 3.950 ( -0.139 -0.248 1.757) 1.779 3.986 ( 0.502 0.341 -2.657) 2.726 3.986 ( -0.502 0.341 2.657) 2.726 4.072 ( -0.655 4.616 -2.144) 5.132 4.072 ( 0.655 4.616 2.144) 5.132 4.146 ( 0.484 0.936 -2.683) 2.883 4.146 ( -0.484 0.936 2.683) 2.883 4.324 ( -1.415 -0.311 -2.456) 2.852 4.324 ( 1.415 -0.311 2.456) 2.852 4.401 ( -1.206 -2.509 -1.169) 3.019 4.401 ( 1.206 -2.509 1.169) 3.019 4.503 ( -0.087 1.727 -2.591) 3.115 4.503 ( 0.087 1.727 2.591) 3.115 4.634 ( -2.171 0.417 -3.409) 4.063 4.634 ( 2.171 0.417 3.409) 4.063 4.808 ( 2.202 -3.735 -2.274) 4.896 4.808 ( -2.202 -3.735 2.274) 4.896 4.900 ( -3.069 1.365 -0.923) 3.484 4.900 ( 3.069 1.365 0.923) 3.484 6.172 ( 0.182 1.108 -0.719) 1.333 6.172 ( -0.182 1.108 0.719) 1.333 6.338 ( -0.194 2.560 -0.445) 2.606 6.338 ( 0.194 2.560 0.445) 2.606 6.545 ( 0.470 2.829 -3.128) 4.244 6.545 ( -0.470 2.829 3.128) 4.244 6.712 ( -0.328 -0.829 -3.027) 3.156 6.712 ( 0.328 -0.829 3.027) 3.156 6.749 ( 1.697 -1.255 -3.156) 3.797 6.749 ( -1.697 -1.255 3.156) 3.797 6.948 ( -0.036 0.291 -1.877) 1.900 6.948 ( 0.036 0.291 1.877) 1.900 7.137 ( -0.827 0.453 -1.970) 2.184 7.137 ( 0.827 0.453 1.970) 2.184 7.268 ( -2.618 5.143 0.548) 5.797 7.268 ( 2.618 5.143 -0.548) 5.797 7.605 ( -1.431 -6.682 -1.321) 6.960 7.605 ( 1.431 -6.682 1.321) 6.960 7.901 ( -2.547 -2.690 -1.547) 4.015 7.901 ( 2.547 -2.690 1.547) 4.015 8.038 ( -0.120 0.121 -0.532) 0.558 8.038 ( 0.120 0.121 0.532) 0.558 8.351 ( -0.136 -0.117 -0.331) 0.377 8.351 ( 0.136 -0.117 0.331) 0.377 ======================= Grid point 77 (36/40) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 0.626 2.482 -0.948) 2.730 0.743 ( 0.861 1.623 -1.781) 2.558 0.806 ( 1.965 7.352 -1.821) 7.825 0.838 ( 0.793 9.373 1.512) 9.527 0.859 ( 1.259 6.130 -2.126) 6.609 0.933 ( 0.616 4.972 1.851) 5.341 1.111 ( -3.882 -0.793 1.345) 4.184 1.142 ( -4.587 0.516 -3.724) 5.930 1.148 ( -2.636 2.721 -1.325) 4.014 1.216 ( -0.388 2.828 1.443) 3.198 1.285 ( -4.727 -1.347 2.555) 5.539 1.329 ( 1.479 -1.005 -0.047) 1.788 1.334 ( 3.364 -0.252 0.620) 3.430 1.363 ( 5.432 0.469 -1.091) 5.560 1.457 ( -1.395 0.842 -1.037) 1.931 1.474 ( -1.521 -2.597 3.660) 4.739 1.527 ( 1.918 -4.736 -2.873) 5.861 1.557 ( 2.538 -0.094 -0.145) 2.544 1.578 ( -0.824 -1.987 -1.939) 2.896 1.592 ( 0.558 -4.302 3.576) 5.621 1.652 ( -0.044 -0.001 -3.429) 3.429 1.677 ( -3.163 -3.321 3.351) 5.680 1.717 ( 2.050 -1.794 -1.584) 3.151 1.794 ( 0.983 0.269 -0.768) 1.276 1.829 ( 1.287 1.549 2.500) 3.210 1.854 ( -2.583 -0.389 0.150) 2.616 1.886 ( -1.102 -1.931 0.232) 2.235 1.890 ( 0.686 -0.893 1.774) 2.101 1.937 ( -1.931 -0.884 1.590) 2.653 2.007 ( 0.141 -2.338 -1.834) 2.975 2.063 ( -2.514 -2.091 0.468) 3.303 2.088 ( -2.106 -3.244 -0.314) 3.881 2.190 ( 0.671 0.702 2.459) 2.644 2.214 ( -2.334 -2.322 -2.454) 4.107 2.255 ( 2.179 -0.667 -2.516) 3.395 2.319 ( 0.947 -1.476 -1.245) 2.150 2.354 ( 0.081 -3.526 -2.864) 4.544 2.422 ( -1.514 0.499 -0.327) 1.627 2.445 ( 3.320 -0.128 0.707) 3.397 2.486 ( 1.139 2.386 2.545) 3.669 2.518 ( -2.215 2.475 -0.048) 3.322 2.539 ( 0.209 0.851 -2.291) 2.453 2.550 ( 2.585 3.189 2.680) 4.902 2.601 ( -0.481 7.561 4.081) 8.606 2.647 ( -0.657 3.263 3.529) 4.851 2.681 ( -1.808 -0.452 1.284) 2.263 2.738 ( -0.344 -0.127 -4.173) 4.189 2.753 ( 0.633 2.471 1.227) 2.831 2.831 ( 1.334 3.565 -2.862) 4.763 2.850 ( -3.410 -0.862 -1.572) 3.853 2.894 ( -1.258 -2.453 1.245) 3.025 2.937 ( -0.368 -0.260 -2.022) 2.072 2.990 ( 0.406 -1.121 0.233) 1.215 3.022 ( -0.506 0.211 0.125) 0.563 3.061 ( 1.580 -0.241 -4.526) 4.800 3.090 ( 1.312 0.482 0.318) 1.434 3.119 ( 4.610 -3.248 1.022) 5.731 3.131 ( 1.843 -1.089 0.481) 2.194 3.144 ( -0.974 -0.904 2.210) 2.578 3.201 ( 2.812 -1.587 -0.976) 3.373 3.270 ( -1.201 2.325 -1.871) 3.217 3.330 ( 1.742 0.780 3.701) 4.164 3.395 ( -1.249 1.629 2.434) 3.184 3.449 ( -2.874 -0.191 1.701) 3.345 3.467 ( -2.222 1.157 -0.048) 2.506 3.495 ( -3.416 1.078 -2.006) 4.105 3.534 ( -0.255 -2.876 -1.726) 3.364 3.569 ( 0.431 0.886 -0.031) 0.986 3.608 ( -2.095 -1.751 0.822) 2.851 3.647 ( 2.193 -3.685 -1.365) 4.500 3.652 ( -1.702 -2.715 -1.168) 3.410 3.705 ( 1.013 1.844 -0.583) 2.184 3.813 ( -2.228 0.134 -0.786) 2.366 3.829 ( 2.453 -3.990 0.147) 4.685 3.855 ( -0.407 1.652 1.150) 2.054 3.910 ( -0.750 3.571 -0.412) 3.672 3.939 ( -2.430 0.241 1.038) 2.653 3.954 ( 0.048 0.609 0.607) 0.861 4.009 ( 2.333 0.427 1.035) 2.587 4.022 ( 3.418 0.858 -1.355) 3.775 4.073 ( -0.903 -0.364 -1.099) 1.468 4.079 ( 2.051 0.226 0.559) 2.138 4.133 ( 0.600 0.743 0.763) 1.222 4.187 ( 1.154 -1.804 -1.408) 2.563 4.309 ( 1.426 0.114 0.014) 1.430 4.367 ( 0.918 -1.328 0.712) 1.764 4.402 ( 1.738 -0.103 3.497) 3.906 4.429 ( 0.507 -1.905 0.390) 2.009 4.482 ( -2.154 2.118 -1.305) 3.291 4.509 ( 1.336 -0.345 -2.850) 3.166 4.610 ( 1.592 3.380 2.159) 4.315 4.676 ( -0.261 0.959 1.308) 1.643 4.759 ( -3.748 -2.811 0.969) 4.784 4.782 ( -3.252 2.070 -2.803) 4.766 4.876 ( 2.263 -2.722 -0.828) 3.635 4.943 ( 0.566 -0.883 0.128) 1.056 6.166 ( 0.088 1.257 -0.070) 1.262 6.178 ( 0.194 0.881 -0.462) 1.013 6.343 ( 0.443 2.984 1.203) 3.248 6.354 ( 0.557 2.752 1.035) 2.992 6.509 ( -1.085 2.685 -3.143) 4.274 6.525 ( -2.545 2.380 0.553) 3.528 6.699 ( 1.344 -1.637 -3.211) 3.847 6.730 ( -2.100 -2.725 4.692) 5.818 6.773 ( 3.462 1.296 -0.655) 3.754 6.788 ( 3.143 0.796 -0.474) 3.276 6.944 ( 0.450 1.048 -0.322) 1.185 6.973 ( 0.841 0.147 1.256) 1.519 7.114 ( 0.277 1.658 -3.351) 3.749 7.140 ( -2.620 3.441 -0.739) 4.388 7.229 ( 0.008 -0.675 5.142) 5.186 7.326 ( 2.200 4.031 -0.461) 4.615 7.501 ( -5.403 -9.717 -0.149) 11.119 7.584 ( -3.176 -7.153 -4.977) 9.275 7.910 ( 2.569 -0.124 3.516) 4.356 7.969 ( 1.857 -1.517 1.792) 2.993 8.032 ( -0.130 0.468 0.048) 0.488 8.048 ( 0.135 -0.838 0.388) 0.933 8.340 ( -0.210 0.054 -1.217) 1.236 8.347 ( -0.490 -0.097 -0.341) 0.605 ======================= Grid point 78 (37/40) ======================= q-point: (-0.50 0.33 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 1.376 0.378 -6.003) 6.170 0.723 ( -1.376 0.378 6.003) 6.170 0.847 ( 1.961 6.147 -1.625) 6.654 0.847 ( -1.961 6.147 1.625) 6.654 0.920 ( 4.644 5.049 -2.290) 7.232 0.920 ( -4.644 5.049 2.290) 7.232 1.058 ( 2.009 2.653 -2.482) 4.152 1.058 ( -2.009 2.653 2.482) 4.152 1.144 ( 3.116 0.689 -4.493) 5.511 1.144 ( -3.116 0.689 4.493) 5.511 1.316 ( -1.859 -0.417 -2.044) 2.795 1.316 ( 1.859 -0.417 2.044) 2.795 1.406 ( 2.219 0.063 -5.248) 5.698 1.406 ( -2.219 0.063 5.248) 5.698 1.479 ( 2.376 -5.442 -2.224) 6.340 1.479 ( -2.376 -5.442 2.224) 6.340 1.505 ( 3.942 0.984 -4.715) 6.224 1.505 ( -3.942 0.984 4.715) 6.224 1.592 ( 2.305 -2.526 -3.767) 5.088 1.592 ( -2.305 -2.526 3.767) 5.088 1.647 ( 1.544 -2.378 -3.318) 4.365 1.647 ( -1.544 -2.378 3.318) 4.365 1.802 ( -3.058 -0.963 -0.752) 3.292 1.802 ( 3.058 -0.963 0.752) 3.292 1.838 ( -1.824 2.844 -1.339) 3.634 1.838 ( 1.824 2.844 1.339) 3.634 1.862 ( -1.112 1.342 -1.543) 2.328 1.862 ( 1.112 1.342 1.543) 2.328 1.975 ( -0.665 -0.558 -4.014) 4.107 1.975 ( 0.665 -0.558 4.014) 4.107 2.044 ( 0.054 -5.058 -1.892) 5.400 2.044 ( -0.054 -5.058 1.892) 5.400 2.198 ( -0.146 -0.685 -1.115) 1.317 2.198 ( 0.146 -0.685 1.115) 1.317 2.280 ( 0.314 -0.905 -2.169) 2.371 2.280 ( -0.314 -0.905 2.169) 2.371 2.390 ( 1.115 -7.123 -3.452) 7.994 2.390 ( -1.115 -7.123 3.452) 7.994 2.487 ( 2.253 2.831 -3.375) 4.948 2.487 ( -2.253 2.831 3.375) 4.948 2.523 ( -0.217 1.049 -2.951) 3.140 2.523 ( 0.217 1.049 2.951) 3.140 2.605 ( 0.123 2.878 -0.296) 2.896 2.605 ( -0.123 2.878 0.296) 2.896 2.667 ( -1.161 4.015 -5.165) 6.644 2.667 ( 1.161 4.015 5.165) 6.644 2.740 ( -1.715 2.194 -1.726) 3.276 2.740 ( 1.715 2.194 1.726) 3.276 2.791 ( 0.658 0.971 -2.747) 2.987 2.791 ( -0.658 0.971 2.747) 2.987 2.934 ( 1.284 1.761 -2.341) 3.198 2.934 ( -1.284 1.761 2.341) 3.198 2.989 ( 1.299 0.795 -3.170) 3.517 2.989 ( -1.299 0.795 3.170) 3.517 3.074 ( 2.739 -0.835 -1.771) 3.367 3.074 ( -2.739 -0.835 1.771) 3.367 3.145 ( 1.501 -1.917 -4.682) 5.278 3.145 ( -1.501 -1.917 4.682) 5.278 3.220 ( 1.591 0.623 -1.899) 2.554 3.220 ( -1.591 0.623 1.899) 2.554 3.293 ( -5.741 -0.535 -1.170) 5.884 3.293 ( 5.741 -0.535 1.170) 5.884 3.417 ( -0.394 0.889 -1.777) 2.026 3.417 ( 0.394 0.889 1.777) 2.026 3.458 ( -2.240 -0.190 -2.649) 3.474 3.458 ( 2.240 -0.190 2.649) 3.474 3.558 ( 1.368 -1.590 -4.895) 5.325 3.558 ( -1.368 -1.590 4.895) 5.325 3.588 ( -0.561 0.118 -2.054) 2.132 3.588 ( 0.561 0.118 2.054) 2.132 3.690 ( -1.674 -1.394 -0.955) 2.379 3.690 ( 1.674 -1.394 0.955) 2.379 3.808 ( 1.361 2.127 -0.804) 2.650 3.808 ( -1.361 2.127 0.804) 2.650 3.883 ( -1.591 -0.932 -0.873) 2.040 3.883 ( 1.591 -0.932 0.873) 2.040 3.947 ( -0.207 0.227 -2.899) 2.915 3.947 ( 0.207 0.227 2.899) 2.915 4.018 ( 0.585 1.578 -3.265) 3.673 4.018 ( -0.585 1.578 3.265) 3.673 4.121 ( -1.558 -2.057 -1.323) 2.899 4.121 ( 1.558 -2.057 1.323) 2.899 4.151 ( -1.616 -4.009 -1.999) 4.763 4.151 ( 1.616 -4.009 1.999) 4.763 4.372 ( -2.277 3.125 -3.220) 5.032 4.372 ( 2.277 3.125 3.220) 5.032 4.412 ( -0.886 -1.100 -2.051) 2.490 4.412 ( 0.886 -1.100 2.051) 2.490 4.499 ( -0.789 -0.692 -3.939) 4.076 4.499 ( 0.789 -0.692 3.939) 4.076 4.669 ( 0.264 0.199 -2.234) 2.258 4.669 ( -0.264 0.199 2.234) 2.258 4.710 ( -0.699 3.595 -2.555) 4.465 4.710 ( 0.699 3.595 2.555) 4.465 4.925 ( -0.193 -2.875 -1.815) 3.405 4.925 ( 0.193 -2.875 1.815) 3.405 6.173 ( -0.239 1.064 -0.435) 1.174 6.173 ( 0.239 1.064 0.435) 1.174 6.360 ( -0.170 3.237 -0.845) 3.350 6.360 ( 0.170 3.237 0.845) 3.350 6.488 ( 1.050 2.108 -2.493) 3.429 6.488 ( -1.050 2.108 2.493) 3.429 6.713 ( 2.348 -2.493 -3.786) 5.105 6.713 ( -2.348 -2.493 3.786) 5.105 6.822 ( 0.313 3.077 -0.842) 3.206 6.822 ( -0.313 3.077 0.842) 3.206 6.965 ( -1.344 0.755 -0.467) 1.611 6.965 ( 1.344 0.755 0.467) 1.611 7.101 ( 0.884 2.687 -2.737) 3.936 7.101 ( -0.884 2.687 2.737) 3.936 7.302 ( -2.762 -2.276 -3.955) 5.334 7.302 ( 2.762 -2.276 3.955) 5.334 7.483 ( -0.561 -7.527 -6.724) 10.109 7.483 ( 0.561 -7.527 6.724) 10.109 7.979 ( -0.401 -0.081 -2.359) 2.394 7.979 ( 0.401 -0.081 2.359) 2.394 8.038 ( 0.031 -0.073 -1.450) 1.453 8.038 ( -0.031 -0.073 1.450) 1.453 8.335 ( 0.466 -0.004 -0.480) 0.669 8.335 ( -0.466 -0.004 0.480) 0.669 ======================= Grid point 81 (38/40) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 0.000 0.000 0.000) 0.000 0.772 ( -0.000 0.000 0.000) 0.000 0.887 ( -0.000 0.000 0.000) 0.000 0.887 ( -0.000 0.000 0.000) 0.000 1.073 ( 0.000 -0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.125 ( -0.000 0.000 -0.000) 0.000 1.125 ( 0.000 0.000 0.000) 0.000 1.236 ( 0.000 0.000 -0.000) 0.000 1.236 ( -0.000 0.000 -0.000) 0.000 1.282 ( -0.000 -0.000 -0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.288 ( -0.000 0.000 -0.000) 0.000 1.288 ( 0.000 -0.000 0.000) 0.000 1.442 ( 0.000 0.000 -0.000) 0.000 1.442 ( -0.000 0.000 -0.000) 0.000 1.456 ( 0.000 -0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.522 ( -0.000 0.000 0.000) 0.000 1.522 ( -0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 -0.000) 0.000 1.713 ( -0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 -0.000) 0.000 1.764 ( -0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.868 ( -0.000 0.000 0.000) 0.000 1.884 ( -0.000 -0.000 -0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 1.954 ( -0.000 0.000 -0.000) 0.000 1.954 ( -0.000 0.000 0.000) 0.000 2.014 ( -0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.222 ( -0.000 0.000 -0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.297 ( -0.000 0.000 -0.000) 0.000 2.297 ( 0.000 0.000 0.000) 0.000 2.334 ( -0.000 0.000 -0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.527 ( 0.000 0.000 -0.000) 0.000 2.527 ( 0.000 -0.000 0.000) 0.000 2.542 ( -0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.598 ( 0.000 0.000 -0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.729 ( -0.000 0.000 -0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.784 ( -0.000 0.000 0.000) 0.000 2.830 ( -0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.874 ( -0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 -0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.016 ( -0.000 -0.000 -0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.087 ( -0.000 0.000 -0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.151 ( -0.000 0.000 -0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.341 ( -0.000 0.000 -0.000) 0.000 3.341 ( -0.000 0.000 0.000) 0.000 3.422 ( 0.000 -0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.535 ( -0.000 -0.000 -0.000) 0.000 3.535 ( 0.000 -0.000 0.000) 0.000 3.538 ( -0.000 0.000 -0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.658 ( -0.000 0.000 -0.000) 0.000 3.658 ( -0.000 0.000 0.000) 0.000 3.782 ( -0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.893 ( -0.000 0.000 0.000) 0.000 3.893 ( -0.000 0.000 0.000) 0.000 3.970 ( 0.000 -0.000 -0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 3.978 ( -0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 -0.000 -0.000) 0.000 4.152 ( -0.000 -0.000 0.000) 0.000 4.155 ( 0.000 0.000 -0.000) 0.000 4.155 ( -0.000 0.000 0.000) 0.000 4.315 ( -0.000 0.000 -0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.360 ( 0.000 0.000 0.000) 0.000 4.360 ( -0.000 0.000 0.000) 0.000 4.544 ( -0.000 0.000 -0.000) 0.000 4.544 ( 0.000 0.000 0.000) 0.000 4.626 ( -0.000 0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 4.760 ( -0.000 0.000 0.000) 0.000 4.760 ( -0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.914 ( -0.000 0.000 0.000) 0.000 6.186 ( 0.000 0.000 0.000) 0.000 6.186 ( 0.000 0.000 0.000) 0.000 6.367 ( -0.000 0.000 -0.000) 0.000 6.367 ( 0.000 0.000 0.000) 0.000 6.587 ( -0.000 0.000 -0.000) 0.000 6.587 ( -0.000 0.000 0.000) 0.000 6.689 ( 0.000 0.000 0.000) 0.000 6.689 ( -0.000 0.000 0.000) 0.000 6.740 ( 0.000 0.000 0.000) 0.000 6.740 ( -0.000 0.000 0.000) 0.000 6.952 ( -0.000 0.000 0.000) 0.000 6.952 ( 0.000 0.000 0.000) 0.000 7.145 ( -0.000 0.000 0.000) 0.000 7.145 ( 0.000 0.000 0.000) 0.000 7.325 ( -0.000 0.000 0.000) 0.000 7.325 ( 0.000 0.000 -0.000) 0.000 7.523 ( -0.000 0.000 -0.000) 0.000 7.523 ( -0.000 0.000 0.000) 0.000 7.867 ( -0.000 0.000 0.000) 0.000 7.867 ( 0.000 0.000 0.000) 0.000 8.042 ( 0.000 0.000 0.000) 0.000 8.042 ( 0.000 0.000 0.000) 0.000 8.348 ( -0.000 0.000 0.000) 0.000 8.348 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 85 (39/40) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -1.692 -0.639 -1.192) 2.166 0.749 ( -1.692 0.639 -1.192) 2.166 0.924 ( 2.101 -2.928 -0.310) 3.617 0.924 ( 2.101 2.928 -0.310) 3.617 0.996 ( -1.204 -6.477 -4.629) 8.052 0.996 ( -1.204 6.477 -4.629) 8.052 1.132 ( -1.344 -8.876 1.572) 9.114 1.132 ( -1.344 8.876 1.572) 9.114 1.185 ( -5.631 -2.149 2.778) 6.637 1.185 ( -5.631 2.149 2.778) 6.637 1.275 ( 0.580 -2.053 -0.227) 2.145 1.275 ( 0.580 2.053 -0.227) 2.145 1.332 ( 2.740 -3.731 0.689) 4.680 1.332 ( 2.740 3.731 0.689) 4.680 1.426 ( 0.246 -1.412 -0.518) 1.524 1.426 ( 0.246 1.412 -0.518) 1.524 1.508 ( 1.479 -3.096 0.688) 3.499 1.508 ( 1.479 3.096 0.688) 3.499 1.561 ( 2.704 -0.709 0.047) 2.796 1.561 ( 2.704 0.709 0.047) 2.796 1.667 ( -3.862 -0.399 1.382) 4.121 1.667 ( -3.862 0.399 1.382) 4.121 1.746 ( 0.751 -3.779 -2.431) 4.556 1.746 ( 0.751 3.779 -2.431) 4.556 1.864 ( 0.157 -1.364 0.642) 1.516 1.864 ( 0.157 1.364 0.642) 1.516 1.917 ( -2.296 -1.176 2.090) 3.320 1.917 ( -2.296 1.176 2.090) 3.320 1.944 ( 2.230 -5.144 0.090) 5.607 1.944 ( 2.230 5.144 0.090) 5.607 2.025 ( 0.603 -0.839 0.878) 1.356 2.025 ( 0.603 0.839 0.878) 1.356 2.205 ( -1.903 -3.268 -3.402) 5.087 2.205 ( -1.903 3.268 -3.402) 5.087 2.236 ( 0.992 -1.452 0.215) 1.772 2.236 ( 0.992 1.452 0.215) 1.772 2.367 ( -4.515 -2.571 -2.277) 5.673 2.367 ( -4.515 2.571 -2.277) 5.673 2.487 ( 1.496 -2.602 -0.100) 3.003 2.487 ( 1.496 2.602 -0.100) 3.003 2.549 ( 0.254 -0.833 -1.623) 1.842 2.549 ( 0.254 0.833 -1.623) 1.842 2.615 ( -0.490 -2.345 3.228) 4.020 2.615 ( -0.490 2.345 3.228) 4.020 2.717 ( -0.262 -0.655 2.267) 2.374 2.717 ( -0.262 0.655 2.267) 2.374 2.773 ( -0.478 -4.348 0.727) 4.434 2.773 ( -0.478 4.348 0.727) 4.434 2.844 ( -0.220 -4.582 -0.370) 4.602 2.844 ( -0.220 4.582 -0.370) 4.602 2.932 ( 3.924 -3.050 0.467) 4.992 2.932 ( 3.924 3.050 0.467) 4.992 2.978 ( 1.357 -4.756 -3.509) 6.065 2.978 ( 1.357 4.756 -3.509) 6.065 3.056 ( 1.423 -3.617 3.271) 5.080 3.056 ( 1.423 3.617 3.271) 5.080 3.104 ( -0.647 -0.865 -1.502) 1.850 3.104 ( -0.647 0.865 -1.502) 1.850 3.148 ( 2.336 -1.992 -0.307) 3.085 3.148 ( 2.336 1.992 -0.307) 3.085 3.328 ( -1.416 -2.744 -1.060) 3.265 3.328 ( -1.416 2.744 -1.060) 3.265 3.442 ( -0.339 -3.216 1.415) 3.530 3.442 ( -0.339 3.216 1.415) 3.530 3.491 ( -1.363 -3.514 -0.036) 3.769 3.491 ( -1.363 3.514 -0.036) 3.769 3.514 ( -1.541 -1.277 2.261) 3.019 3.514 ( -1.541 1.277 2.261) 3.019 3.590 ( -1.133 -2.359 -1.474) 3.004 3.590 ( -1.133 2.359 -1.474) 3.004 3.703 ( 1.705 -3.422 0.002) 3.823 3.703 ( 1.705 3.422 0.002) 3.823 3.787 ( 0.866 -1.534 -0.712) 1.900 3.787 ( 0.866 1.534 -0.712) 1.900 3.913 ( -1.877 -2.800 0.799) 3.464 3.913 ( -1.877 2.800 0.799) 3.464 3.958 ( 1.113 -1.161 0.548) 1.699 3.958 ( 1.113 1.161 0.548) 1.699 4.012 ( 2.081 -1.841 -0.903) 2.922 4.012 ( 2.081 1.841 -0.903) 2.922 4.102 ( -2.938 -2.208 -0.478) 3.706 4.102 ( -2.938 2.208 -0.478) 3.706 4.138 ( -1.082 -1.951 -1.622) 2.758 4.138 ( -1.082 1.951 -1.622) 2.758 4.331 ( 2.507 -1.673 1.166) 3.232 4.331 ( 2.507 1.673 1.166) 3.232 4.403 ( 1.151 -0.472 2.048) 2.396 4.403 ( 1.151 0.472 2.048) 2.396 4.505 ( -0.070 -0.515 -4.592) 4.621 4.505 ( -0.070 0.515 -4.592) 4.621 4.663 ( -0.527 -2.286 2.592) 3.495 4.663 ( -0.527 2.286 2.592) 3.495 4.766 ( 1.683 -3.339 1.059) 3.886 4.766 ( 1.683 3.339 1.059) 3.886 4.895 ( -1.607 -3.223 -0.853) 3.701 4.895 ( -1.607 3.223 -0.853) 3.701 6.185 ( 0.097 -0.327 -0.237) 0.416 6.185 ( 0.097 0.327 -0.237) 0.416 6.381 ( 0.681 -0.333 1.483) 1.666 6.381 ( 0.681 0.333 1.483) 1.666 6.555 ( -1.845 -0.574 -2.256) 2.971 6.555 ( -1.845 0.574 -2.256) 2.971 6.679 ( -0.722 -0.864 0.771) 1.364 6.679 ( -0.722 0.864 0.771) 1.364 6.797 ( 4.910 -0.344 -0.183) 4.925 6.797 ( 4.910 0.344 -0.183) 4.925 6.964 ( 0.733 -0.868 -0.025) 1.137 6.964 ( 0.733 0.868 -0.025) 1.137 7.152 ( 0.705 -1.696 0.038) 1.837 7.152 ( 0.705 1.696 0.038) 1.837 7.296 ( -4.526 -6.887 3.304) 8.879 7.296 ( -4.526 6.887 3.304) 8.879 7.447 ( -2.994 -5.382 -5.617) 8.335 7.447 ( -2.994 5.382 -5.617) 8.335 7.929 ( 3.223 -1.768 3.265) 4.917 7.929 ( 3.223 1.768 3.265) 4.917 8.039 ( -0.264 -0.217 0.083) 0.351 8.039 ( -0.264 0.217 0.083) 0.351 8.343 ( -0.255 -0.209 -0.733) 0.804 8.343 ( -0.255 0.209 -0.733) 0.804 ======================= Grid point 87 (40/40) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 0.000 0.000 -0.000) 0.000 0.718 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 0.000 -0.000) 0.000 0.910 ( 0.000 0.000 -0.000) 0.000 1.034 ( 0.000 0.000 -0.000) 0.000 1.034 ( 0.000 0.000 -0.000) 0.000 1.093 ( -0.000 0.000 -0.000) 0.000 1.093 ( -0.000 0.000 0.000) 0.000 1.131 ( 0.000 0.000 -0.000) 0.000 1.131 ( 0.000 0.000 -0.000) 0.000 1.281 ( 0.000 0.000 -0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.390 ( 0.000 -0.000 -0.000) 0.000 1.390 ( 0.000 0.000 -0.000) 0.000 1.414 ( 0.000 0.000 -0.000) 0.000 1.414 ( -0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 -0.000) 0.000 1.505 ( -0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 -0.000) 0.000 1.586 ( 0.000 0.000 -0.000) 0.000 1.637 ( -0.000 0.000 -0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.760 ( -0.000 0.000 -0.000) 0.000 1.760 ( 0.000 0.000 -0.000) 0.000 1.896 ( -0.000 0.000 -0.000) 0.000 1.896 ( 0.000 -0.000 0.000) 0.000 1.896 ( -0.000 -0.000 -0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.924 ( 0.000 0.000 -0.000) 0.000 1.924 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 -0.000) 0.000 2.193 ( 0.000 -0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.241 ( -0.000 0.000 -0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.273 ( -0.000 0.000 -0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 -0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.530 ( -0.000 0.000 -0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.617 ( -0.000 0.000 -0.000) 0.000 2.617 ( 0.000 0.000 -0.000) 0.000 2.738 ( 0.000 0.000 -0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 -0.000) 0.000 2.793 ( -0.000 0.000 -0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 -0.000) 0.000 2.967 ( 0.000 0.000 -0.000) 0.000 2.967 ( -0.000 0.000 0.000) 0.000 3.008 ( 0.000 -0.000 -0.000) 0.000 3.008 ( 0.000 0.000 -0.000) 0.000 3.024 ( -0.000 0.000 0.000) 0.000 3.024 ( -0.000 0.000 0.000) 0.000 3.121 ( -0.000 0.000 -0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.220 ( -0.000 0.000 -0.000) 0.000 3.220 ( 0.000 0.000 -0.000) 0.000 3.255 ( -0.000 0.000 -0.000) 0.000 3.255 ( 0.000 -0.000 0.000) 0.000 3.433 ( 0.000 0.000 -0.000) 0.000 3.433 ( 0.000 0.000 0.000) 0.000 3.497 ( -0.000 -0.000 0.000) 0.000 3.497 ( -0.000 0.000 0.000) 0.000 3.508 ( 0.000 0.000 -0.000) 0.000 3.508 ( 0.000 0.000 -0.000) 0.000 3.622 ( -0.000 0.000 -0.000) 0.000 3.622 ( 0.000 0.000 0.000) 0.000 3.667 ( -0.000 -0.000 -0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.835 ( -0.000 -0.000 -0.000) 0.000 3.835 ( 0.000 0.000 -0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 -0.000) 0.000 3.957 ( -0.000 0.000 -0.000) 0.000 3.957 ( 0.000 0.000 -0.000) 0.000 4.033 ( 0.000 0.000 -0.000) 0.000 4.033 ( 0.000 0.000 0.000) 0.000 4.095 ( -0.000 0.000 -0.000) 0.000 4.095 ( 0.000 0.000 -0.000) 0.000 4.105 ( 0.000 0.000 -0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.387 ( -0.000 0.000 -0.000) 0.000 4.387 ( -0.000 0.000 0.000) 0.000 4.409 ( 0.000 0.000 -0.000) 0.000 4.409 ( 0.000 0.000 0.000) 0.000 4.491 ( -0.000 0.000 -0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.649 ( 0.000 0.000 -0.000) 0.000 4.649 ( 0.000 0.000 0.000) 0.000 4.820 ( -0.000 0.000 -0.000) 0.000 4.820 ( 0.000 0.000 -0.000) 0.000 4.853 ( 0.000 0.000 -0.000) 0.000 4.853 ( 0.000 0.000 0.000) 0.000 6.186 ( 0.000 0.000 -0.000) 0.000 6.186 ( 0.000 0.000 -0.000) 0.000 6.397 ( -0.000 0.000 -0.000) 0.000 6.397 ( 0.000 0.000 0.000) 0.000 6.521 ( 0.000 0.000 -0.000) 0.000 6.521 ( 0.000 0.000 -0.000) 0.000 6.676 ( 0.000 0.000 -0.000) 0.000 6.676 ( 0.000 0.000 -0.000) 0.000 6.868 ( 0.000 0.000 -0.000) 0.000 6.868 ( 0.000 0.000 -0.000) 0.000 6.965 ( 0.000 0.000 -0.000) 0.000 6.965 ( 0.000 0.000 -0.000) 0.000 7.168 ( 0.000 0.000 -0.000) 0.000 7.168 ( 0.000 0.000 -0.000) 0.000 7.234 ( 0.000 -0.000 -0.000) 0.000 7.234 ( 0.000 0.000 0.000) 0.000 7.399 ( -0.000 0.000 -0.000) 0.000 7.399 ( 0.000 0.000 0.000) 0.000 7.980 ( 0.000 0.000 -0.000) 0.000 7.980 ( 0.000 0.000 0.000) 0.000 8.035 ( 0.000 0.000 0.000) 0.000 8.035 ( 0.000 0.000 -0.000) 0.000 8.335 ( 0.000 0.000 -0.000) 0.000 8.335 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/11520 10.0 8.450 9.851 9.736 0.000 0.159 0.000 3/11520 20.0 1.899 2.313 2.105 0.000 -0.039 0.000 3/11520 30.0 0.916 1.129 1.023 0.000 -0.034 0.000 3/11520 40.0 0.592 0.732 0.664 0.000 -0.026 0.000 3/11520 50.0 0.440 0.544 0.495 0.000 -0.021 0.000 3/11520 60.0 0.353 0.437 0.398 0.000 -0.017 0.000 3/11520 70.0 0.296 0.368 0.335 0.000 -0.015 0.000 3/11520 80.0 0.257 0.319 0.291 0.000 -0.013 0.000 3/11520 90.0 0.227 0.283 0.259 0.000 -0.011 0.000 3/11520 100.0 0.204 0.255 0.233 0.000 -0.010 0.000 3/11520 110.0 0.186 0.233 0.213 0.000 -0.009 0.000 3/11520 120.0 0.170 0.214 0.196 0.000 -0.008 0.000 3/11520 130.0 0.158 0.199 0.182 0.000 -0.008 0.000 3/11520 140.0 0.147 0.185 0.169 0.000 -0.007 0.000 3/11520 150.0 0.137 0.174 0.159 0.000 -0.007 0.000 3/11520 160.0 0.129 0.163 0.149 0.000 -0.006 0.000 3/11520 170.0 0.121 0.154 0.141 0.000 -0.006 0.000 3/11520 180.0 0.115 0.146 0.134 0.000 -0.006 0.000 3/11520 190.0 0.109 0.139 0.127 0.000 -0.005 0.000 3/11520 200.0 0.104 0.132 0.121 0.000 -0.005 0.000 3/11520 210.0 0.099 0.126 0.116 0.000 -0.005 0.000 3/11520 220.0 0.095 0.121 0.111 0.000 -0.005 0.000 3/11520 230.0 0.091 0.116 0.106 0.000 -0.004 0.000 3/11520 240.0 0.087 0.111 0.102 0.000 -0.004 0.000 3/11520 250.0 0.084 0.107 0.098 0.000 -0.004 0.000 3/11520 260.0 0.080 0.103 0.094 0.000 -0.004 0.000 3/11520 270.0 0.078 0.100 0.091 0.000 -0.004 0.000 3/11520 280.0 0.075 0.096 0.088 0.000 -0.004 0.000 3/11520 290.0 0.072 0.093 0.085 0.000 -0.003 0.000 3/11520 300.0 0.070 0.090 0.082 0.000 -0.003 0.000 3/11520 310.0 0.068 0.087 0.080 0.000 -0.003 0.000 3/11520 320.0 0.066 0.084 0.077 0.000 -0.003 0.000 3/11520 330.0 0.064 0.082 0.075 0.000 -0.003 0.000 3/11520 340.0 0.062 0.080 0.073 0.000 -0.003 0.000 3/11520 350.0 0.060 0.077 0.071 0.000 -0.003 0.000 3/11520 360.0 0.059 0.075 0.069 0.000 -0.003 0.000 3/11520 370.0 0.057 0.073 0.067 0.000 -0.003 0.000 3/11520 380.0 0.055 0.072 0.065 0.000 -0.003 0.000 3/11520 390.0 0.054 0.070 0.064 0.000 -0.003 0.000 3/11520 400.0 0.053 0.068 0.062 0.000 -0.002 0.000 3/11520 410.0 0.051 0.066 0.061 0.000 -0.002 0.000 3/11520 420.0 0.050 0.065 0.059 0.000 -0.002 0.000 3/11520 430.0 0.049 0.063 0.058 0.000 -0.002 0.000 3/11520 440.0 0.048 0.062 0.057 0.000 -0.002 0.000 3/11520 450.0 0.047 0.061 0.055 0.000 -0.002 0.000 3/11520 460.0 0.046 0.059 0.054 0.000 -0.002 0.000 3/11520 470.0 0.045 0.058 0.053 0.000 -0.002 0.000 3/11520 480.0 0.044 0.057 0.052 0.000 -0.002 0.000 3/11520 490.0 0.043 0.056 0.051 0.000 -0.002 0.000 3/11520 500.0 0.042 0.055 0.050 0.000 -0.002 0.000 3/11520 510.0 0.042 0.054 0.049 0.000 -0.002 0.000 3/11520 520.0 0.041 0.053 0.048 0.000 -0.002 0.000 3/11520 530.0 0.040 0.052 0.047 0.000 -0.002 0.000 3/11520 540.0 0.039 0.051 0.046 0.000 -0.002 0.000 3/11520 550.0 0.039 0.050 0.046 0.000 -0.002 0.000 3/11520 560.0 0.038 0.049 0.045 0.000 -0.002 0.000 3/11520 570.0 0.037 0.048 0.044 0.000 -0.002 0.000 3/11520 580.0 0.037 0.047 0.043 0.000 -0.002 0.000 3/11520 590.0 0.036 0.046 0.042 0.000 -0.002 0.000 3/11520 600.0 0.035 0.046 0.042 0.000 -0.002 0.000 3/11520 610.0 0.035 0.045 0.041 0.000 -0.002 0.000 3/11520 620.0 0.034 0.044 0.040 0.000 -0.002 0.000 3/11520 630.0 0.034 0.044 0.040 0.000 -0.002 0.000 3/11520 640.0 0.033 0.043 0.039 0.000 -0.002 0.000 3/11520 650.0 0.033 0.042 0.039 0.000 -0.002 0.000 3/11520 660.0 0.032 0.042 0.038 0.000 -0.002 0.000 3/11520 670.0 0.032 0.041 0.037 0.000 -0.001 0.000 3/11520 680.0 0.031 0.040 0.037 0.000 -0.001 0.000 3/11520 690.0 0.031 0.040 0.036 0.000 -0.001 0.000 3/11520 700.0 0.030 0.039 0.036 0.000 -0.001 0.000 3/11520 710.0 0.030 0.039 0.035 0.000 -0.001 0.000 3/11520 720.0 0.030 0.038 0.035 0.000 -0.001 0.000 3/11520 730.0 0.029 0.038 0.034 0.000 -0.001 0.000 3/11520 740.0 0.029 0.037 0.034 0.000 -0.001 0.000 3/11520 750.0 0.028 0.037 0.034 0.000 -0.001 0.000 3/11520 760.0 0.028 0.036 0.033 0.000 -0.001 0.000 3/11520 770.0 0.028 0.036 0.033 0.000 -0.001 0.000 3/11520 780.0 0.027 0.035 0.032 0.000 -0.001 0.000 3/11520 790.0 0.027 0.035 0.032 0.000 -0.001 0.000 3/11520 800.0 0.027 0.034 0.031 0.000 -0.001 0.000 3/11520 810.0 0.026 0.034 0.031 0.000 -0.001 0.000 3/11520 820.0 0.026 0.034 0.031 0.000 -0.001 0.000 3/11520 830.0 0.026 0.033 0.030 0.000 -0.001 0.000 3/11520 840.0 0.025 0.033 0.030 0.000 -0.001 0.000 3/11520 850.0 0.025 0.032 0.030 0.000 -0.001 0.000 3/11520 860.0 0.025 0.032 0.029 0.000 -0.001 0.000 3/11520 870.0 0.024 0.032 0.029 0.000 -0.001 0.000 3/11520 880.0 0.024 0.031 0.029 0.000 -0.001 0.000 3/11520 890.0 0.024 0.031 0.028 0.000 -0.001 0.000 3/11520 900.0 0.024 0.031 0.028 0.000 -0.001 0.000 3/11520 910.0 0.023 0.030 0.028 0.000 -0.001 0.000 3/11520 920.0 0.023 0.030 0.027 0.000 -0.001 0.000 3/11520 930.0 0.023 0.030 0.027 0.000 -0.001 0.000 3/11520 940.0 0.023 0.029 0.027 0.000 -0.001 0.000 3/11520 950.0 0.022 0.029 0.027 0.000 -0.001 0.000 3/11520 960.0 0.022 0.029 0.026 0.000 -0.001 0.000 3/11520 970.0 0.022 0.028 0.026 0.000 -0.001 0.000 3/11520 980.0 0.022 0.028 0.026 0.000 -0.001 0.000 3/11520 990.0 0.022 0.028 0.025 0.000 -0.001 0.000 3/11520 1000.0 0.021 0.028 0.025 0.000 -0.001 0.000 3/11520 Thermal conductivity related properties were written into "kappa-m464.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:47:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|