----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:41:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.133995120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.420577680000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.929080930000000 Atomic positions (fractional): *1 Cs 0.70255363574316 0.43804496248208 0.01553196390560 132.905 2 Cs 0.29744636425684 0.56195503751792 0.51553196390560 132.905 3 Cs 0.79744636425684 0.93804496248208 0.51553196390560 132.905 4 Cs 0.20255363574316 0.06195503751792 0.01553196390560 132.905 *5 Nb 0.70332217685921 0.14651727727621 0.25930356322295 92.906 6 Nb 0.29667782314079 0.85348272272379 0.75930356322295 92.906 7 Nb 0.79667782314079 0.64651727727621 0.75930356322295 92.906 8 Nb 0.20332217685921 0.35348272272379 0.25930356322295 92.906 *9 Cu 0.95931789446775 0.24756140627741 0.26608191222407 63.546 10 Cu 0.04068210553225 0.75243859372259 0.76608191222407 63.546 11 Cu 0.54068210553225 0.74756140627741 0.76608191222407 63.546 12 Cu 0.45931789446776 0.25243859372259 0.26608191222407 63.546 *13 Cu 0.79609066669834 0.64644489882537 0.25885571054780 63.546 14 Cu 0.20390933330166 0.35355510117463 0.75885571054780 63.546 15 Cu 0.70390933330166 0.14644489882537 0.75885571054780 63.546 16 Cu 0.29609066669834 0.85355510117463 0.25885571054780 63.546 *17 Te 0.96729687067964 0.14407979266326 0.51619771450772 127.600 18 Te 0.03270312932036 0.85592020733674 0.01619771450772 127.600 19 Te 0.53270312932036 0.64407979266326 0.01619771450772 127.600 20 Te 0.46729687067964 0.35592020733674 0.51619771450772 127.600 *21 Te 0.94135016868969 0.35039283552480 0.51646224161144 127.600 22 Te 0.05864983131031 0.64960716447520 0.01646224161144 127.600 23 Te 0.55864983131031 0.85039283552480 0.01646224161144 127.600 24 Te 0.44135016868969 0.14960716447520 0.51646224161144 127.600 *25 Te 0.70929217541998 0.25180671410839 0.99760321582112 127.600 26 Te 0.29070782458002 0.74819328589161 0.49760321582112 127.600 27 Te 0.79070782458002 0.75180671410839 0.49760321582112 127.600 28 Te 0.20929217541998 0.24819328589161 0.99760321582112 127.600 *29 Te 0.68971836246381 0.04228191806432 0.00446369815932 127.600 30 Te 0.31028163753619 0.95771808193568 0.50446369815932 127.600 31 Te 0.81028163753619 0.54228191806432 0.50446369815932 127.600 32 Te 0.18971836246381 0.45771808193568 0.00446369815932 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.133995120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.420577680000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.929080930000000 Atomic positions (fractional): *1 Cs 0.70255363574316 0.43804496248208 0.01553196390560 132.905 > 1 2 Cs 0.29744636425684 0.56195503751792 0.51553196390560 132.905 > 2 3 Cs 0.79744636425684 0.93804496248208 0.51553196390560 132.905 > 3 4 Cs 0.20255363574316 0.06195503751792 0.01553196390560 132.905 > 4 *5 Nb 0.70332217685921 0.14651727727621 0.25930356322295 92.906 > 5 6 Nb 0.29667782314079 0.85348272272379 0.75930356322295 92.906 > 6 7 Nb 0.79667782314079 0.64651727727621 0.75930356322295 92.906 > 7 8 Nb 0.20332217685921 0.35348272272379 0.25930356322295 92.906 > 8 *9 Cu 0.95931789446775 0.24756140627741 0.26608191222407 63.546 > 9 10 Cu 0.04068210553225 0.75243859372259 0.76608191222407 63.546 > 10 11 Cu 0.54068210553225 0.74756140627741 0.76608191222407 63.546 > 11 12 Cu 0.45931789446776 0.25243859372259 0.26608191222407 63.546 > 12 *13 Cu 0.79609066669834 0.64644489882537 0.25885571054780 63.546 > 13 14 Cu 0.20390933330166 0.35355510117463 0.75885571054780 63.546 > 14 15 Cu 0.70390933330166 0.14644489882537 0.75885571054780 63.546 > 15 16 Cu 0.29609066669834 0.85355510117463 0.25885571054780 63.546 > 16 *17 Te 0.96729687067964 0.14407979266326 0.51619771450772 127.600 > 17 18 Te 0.03270312932036 0.85592020733674 0.01619771450772 127.600 > 18 19 Te 0.53270312932036 0.64407979266326 0.01619771450772 127.600 > 19 20 Te 0.46729687067964 0.35592020733674 0.51619771450772 127.600 > 20 *21 Te 0.94135016868969 0.35039283552480 0.51646224161144 127.600 > 21 22 Te 0.05864983131031 0.64960716447520 0.01646224161144 127.600 > 22 23 Te 0.55864983131031 0.85039283552480 0.01646224161144 127.600 > 23 24 Te 0.44135016868969 0.14960716447520 0.51646224161144 127.600 > 24 *25 Te 0.70929217541998 0.25180671410839 0.99760321582112 127.600 > 25 26 Te 0.29070782458002 0.74819328589161 0.49760321582112 127.600 > 26 27 Te 0.79070782458002 0.75180671410839 0.49760321582112 127.600 > 27 28 Te 0.20929217541998 0.24819328589161 0.99760321582112 127.600 > 28 *29 Te 0.68971836246381 0.04228191806432 0.00446369815932 127.600 > 29 30 Te 0.31028163753619 0.95771808193568 0.50446369815932 127.600 > 30 31 Te 0.81028163753619 0.54228191806432 0.50446369815932 127.600 > 31 32 Te 0.18971836246381 0.45771808193568 0.00446369815932 127.600 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.267990240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.420577680000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.858161859999999 Atomic positions (fractional): *1 Cs 0.35127681787158 0.43804496248208 0.00776598195280 132.905 > 1 2 Cs 0.85127681787158 0.43804496248208 0.00776598195280 132.905 > 1 3 Cs 0.35127681787158 0.43804496248208 0.50776598195280 132.905 > 1 4 Cs 0.85127681787158 0.43804496248208 0.50776598195280 132.905 > 1 5 Cs 0.14872318212842 0.56195503751792 0.25776598195280 132.905 > 2 6 Cs 0.64872318212842 0.56195503751792 0.25776598195280 132.905 > 2 7 Cs 0.14872318212842 0.56195503751792 0.75776598195280 132.905 > 2 8 Cs 0.64872318212842 0.56195503751792 0.75776598195280 132.905 > 2 9 Cs 0.39872318212842 0.93804496248208 0.25776598195280 132.905 > 3 10 Cs 0.89872318212842 0.93804496248208 0.25776598195280 132.905 > 3 11 Cs 0.39872318212842 0.93804496248208 0.75776598195280 132.905 > 3 12 Cs 0.89872318212842 0.93804496248208 0.75776598195280 132.905 > 3 13 Cs 0.10127681787158 0.06195503751792 0.00776598195280 132.905 > 4 14 Cs 0.60127681787158 0.06195503751792 0.00776598195280 132.905 > 4 15 Cs 0.10127681787158 0.06195503751792 0.50776598195280 132.905 > 4 16 Cs 0.60127681787158 0.06195503751792 0.50776598195280 132.905 > 4 *17 Nb 0.35166108842961 0.14651727727621 0.12965178161148 92.906 > 5 18 Nb 0.85166108842961 0.14651727727621 0.12965178161148 92.906 > 5 19 Nb 0.35166108842961 0.14651727727621 0.62965178161148 92.906 > 5 20 Nb 0.85166108842961 0.14651727727621 0.62965178161148 92.906 > 5 21 Nb 0.14833891157039 0.85348272272379 0.37965178161148 92.906 > 6 22 Nb 0.64833891157039 0.85348272272379 0.37965178161148 92.906 > 6 23 Nb 0.14833891157039 0.85348272272379 0.87965178161148 92.906 > 6 24 Nb 0.64833891157039 0.85348272272379 0.87965178161148 92.906 > 6 25 Nb 0.39833891157039 0.64651727727621 0.37965178161148 92.906 > 7 26 Nb 0.89833891157039 0.64651727727621 0.37965178161148 92.906 > 7 27 Nb 0.39833891157039 0.64651727727621 0.87965178161148 92.906 > 7 28 Nb 0.89833891157039 0.64651727727621 0.87965178161148 92.906 > 7 29 Nb 0.10166108842961 0.35348272272379 0.12965178161148 92.906 > 8 30 Nb 0.60166108842961 0.35348272272379 0.12965178161148 92.906 > 8 31 Nb 0.10166108842961 0.35348272272379 0.62965178161148 92.906 > 8 32 Nb 0.60166108842961 0.35348272272379 0.62965178161148 92.906 > 8 *33 Cu 0.47965894723388 0.24756140627741 0.13304095611204 63.546 > 9 34 Cu 0.97965894723388 0.24756140627741 0.13304095611204 63.546 > 9 35 Cu 0.47965894723388 0.24756140627741 0.63304095611204 63.546 > 9 36 Cu 0.97965894723388 0.24756140627741 0.63304095611204 63.546 > 9 37 Cu 0.02034105276612 0.75243859372259 0.38304095611204 63.546 > 10 38 Cu 0.52034105276612 0.75243859372259 0.38304095611204 63.546 > 10 39 Cu 0.02034105276612 0.75243859372259 0.88304095611204 63.546 > 10 40 Cu 0.52034105276612 0.75243859372259 0.88304095611204 63.546 > 10 41 Cu 0.27034105276612 0.74756140627741 0.38304095611204 63.546 > 11 42 Cu 0.77034105276612 0.74756140627741 0.38304095611204 63.546 > 11 43 Cu 0.27034105276612 0.74756140627741 0.88304095611204 63.546 > 11 44 Cu 0.77034105276612 0.74756140627741 0.88304095611204 63.546 > 11 45 Cu 0.22965894723388 0.25243859372259 0.13304095611204 63.546 > 12 46 Cu 0.72965894723388 0.25243859372259 0.13304095611204 63.546 > 12 47 Cu 0.22965894723388 0.25243859372259 0.63304095611204 63.546 > 12 48 Cu 0.72965894723388 0.25243859372259 0.63304095611204 63.546 > 12 *49 Cu 0.39804533334917 0.64644489882537 0.12942785527390 63.546 > 13 50 Cu 0.89804533334917 0.64644489882537 0.12942785527390 63.546 > 13 51 Cu 0.39804533334917 0.64644489882537 0.62942785527390 63.546 > 13 52 Cu 0.89804533334917 0.64644489882537 0.62942785527390 63.546 > 13 53 Cu 0.10195466665083 0.35355510117463 0.37942785527390 63.546 > 14 54 Cu 0.60195466665083 0.35355510117463 0.37942785527390 63.546 > 14 55 Cu 0.10195466665083 0.35355510117463 0.87942785527390 63.546 > 14 56 Cu 0.60195466665083 0.35355510117463 0.87942785527390 63.546 > 14 57 Cu 0.35195466665083 0.14644489882537 0.37942785527390 63.546 > 15 58 Cu 0.85195466665083 0.14644489882537 0.37942785527390 63.546 > 15 59 Cu 0.35195466665083 0.14644489882537 0.87942785527390 63.546 > 15 60 Cu 0.85195466665083 0.14644489882537 0.87942785527390 63.546 > 15 61 Cu 0.14804533334917 0.85355510117463 0.12942785527390 63.546 > 16 62 Cu 0.64804533334917 0.85355510117463 0.12942785527390 63.546 > 16 63 Cu 0.14804533334917 0.85355510117463 0.62942785527390 63.546 > 16 64 Cu 0.64804533334917 0.85355510117463 0.62942785527390 63.546 > 16 *65 Te 0.48364843533982 0.14407979266326 0.25809885725386 127.600 > 17 66 Te 0.98364843533982 0.14407979266326 0.25809885725386 127.600 > 17 67 Te 0.48364843533982 0.14407979266326 0.75809885725386 127.600 > 17 68 Te 0.98364843533982 0.14407979266326 0.75809885725386 127.600 > 17 69 Te 0.01635156466018 0.85592020733674 0.00809885725386 127.600 > 18 70 Te 0.51635156466018 0.85592020733674 0.00809885725386 127.600 > 18 71 Te 0.01635156466018 0.85592020733674 0.50809885725386 127.600 > 18 72 Te 0.51635156466018 0.85592020733674 0.50809885725386 127.600 > 18 73 Te 0.26635156466018 0.64407979266326 0.00809885725386 127.600 > 19 74 Te 0.76635156466018 0.64407979266326 0.00809885725386 127.600 > 19 75 Te 0.26635156466018 0.64407979266326 0.50809885725386 127.600 > 19 76 Te 0.76635156466018 0.64407979266326 0.50809885725386 127.600 > 19 77 Te 0.23364843533982 0.35592020733674 0.25809885725386 127.600 > 20 78 Te 0.73364843533982 0.35592020733674 0.25809885725386 127.600 > 20 79 Te 0.23364843533982 0.35592020733674 0.75809885725386 127.600 > 20 80 Te 0.73364843533982 0.35592020733674 0.75809885725386 127.600 > 20 *81 Te 0.47067508434485 0.35039283552480 0.25823112080572 127.600 > 21 82 Te 0.97067508434485 0.35039283552480 0.25823112080572 127.600 > 21 83 Te 0.47067508434485 0.35039283552480 0.75823112080572 127.600 > 21 84 Te 0.97067508434485 0.35039283552480 0.75823112080572 127.600 > 21 85 Te 0.02932491565515 0.64960716447520 0.00823112080572 127.600 > 22 86 Te 0.52932491565515 0.64960716447520 0.00823112080572 127.600 > 22 87 Te 0.02932491565515 0.64960716447520 0.50823112080572 127.600 > 22 88 Te 0.52932491565515 0.64960716447520 0.50823112080572 127.600 > 22 89 Te 0.27932491565515 0.85039283552480 0.00823112080572 127.600 > 23 90 Te 0.77932491565515 0.85039283552480 0.00823112080572 127.600 > 23 91 Te 0.27932491565515 0.85039283552480 0.50823112080572 127.600 > 23 92 Te 0.77932491565515 0.85039283552480 0.50823112080572 127.600 > 23 93 Te 0.22067508434485 0.14960716447520 0.25823112080572 127.600 > 24 94 Te 0.72067508434485 0.14960716447520 0.25823112080572 127.600 > 24 95 Te 0.22067508434485 0.14960716447520 0.75823112080572 127.600 > 24 96 Te 0.72067508434485 0.14960716447520 0.75823112080572 127.600 > 24 *97 Te 0.35464608770999 0.25180671410839 0.49880160791056 127.600 > 25 98 Te 0.85464608770999 0.25180671410839 0.49880160791056 127.600 > 25 99 Te 0.35464608770999 0.25180671410839 0.99880160791056 127.600 > 25 100 Te 0.85464608770999 0.25180671410839 0.99880160791056 127.600 > 25 101 Te 0.14535391229001 0.74819328589161 0.24880160791056 127.600 > 26 102 Te 0.64535391229001 0.74819328589161 0.24880160791056 127.600 > 26 103 Te 0.14535391229001 0.74819328589161 0.74880160791056 127.600 > 26 104 Te 0.64535391229001 0.74819328589161 0.74880160791056 127.600 > 26 105 Te 0.39535391229001 0.75180671410839 0.24880160791056 127.600 > 27 106 Te 0.89535391229001 0.75180671410839 0.24880160791056 127.600 > 27 107 Te 0.39535391229001 0.75180671410839 0.74880160791056 127.600 > 27 108 Te 0.89535391229001 0.75180671410839 0.74880160791056 127.600 > 27 109 Te 0.10464608770999 0.24819328589161 0.49880160791056 127.600 > 28 110 Te 0.60464608770999 0.24819328589161 0.49880160791056 127.600 > 28 111 Te 0.10464608770999 0.24819328589161 0.99880160791056 127.600 > 28 112 Te 0.60464608770999 0.24819328589161 0.99880160791056 127.600 > 28 *113 Te 0.34485918123190 0.04228191806432 0.00223184907966 127.600 > 29 114 Te 0.84485918123190 0.04228191806432 0.00223184907966 127.600 > 29 115 Te 0.34485918123190 0.04228191806432 0.50223184907966 127.600 > 29 116 Te 0.84485918123190 0.04228191806432 0.50223184907966 127.600 > 29 117 Te 0.15514081876810 0.95771808193568 0.25223184907966 127.600 > 30 118 Te 0.65514081876810 0.95771808193568 0.25223184907966 127.600 > 30 119 Te 0.15514081876810 0.95771808193568 0.75223184907966 127.600 > 30 120 Te 0.65514081876810 0.95771808193568 0.75223184907966 127.600 > 30 121 Te 0.40514081876810 0.54228191806432 0.25223184907966 127.600 > 31 122 Te 0.90514081876810 0.54228191806432 0.25223184907966 127.600 > 31 123 Te 0.40514081876810 0.54228191806432 0.75223184907966 127.600 > 31 124 Te 0.90514081876810 0.54228191806432 0.75223184907966 127.600 > 31 125 Te 0.09485918123190 0.45771808193568 0.00223184907966 127.600 > 32 126 Te 0.59485918123190 0.45771808193568 0.00223184907966 127.600 > 32 127 Te 0.09485918123190 0.45771808193568 0.50223184907966 127.600 > 32 128 Te 0.59485918123190 0.45771808193568 0.50223184907966 127.600 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.8018133 0.0000000 0.0000000 0.0000000 7.7456229 0.0000000 0.0000000 0.0000000 9.1439734 -------------------------- Born effective charges -------------------------- 1 Cs 1.6011324 0.1644590 0.0295322 0.1459083 1.7780963 0.0299345 0.0596729 0.0165529 1.3736619 2 Cs 1.6011324 0.1644590 -0.0295322 0.1459083 1.7780963 -0.0299345 -0.0596729 -0.0165529 1.3736619 3 Cs 1.6011324 -0.1644590 -0.0295322 -0.1459083 1.7780963 0.0299345 -0.0596729 0.0165529 1.3736619 4 Cs 1.6011324 -0.1644590 0.0295322 -0.1459083 1.7780963 -0.0299345 0.0596729 -0.0165529 1.3736619 5 Nb 1.1907642 -0.0560499 0.0268472 0.1045744 0.8195286 0.5608191 -0.0098252 0.5977643 1.7723121 6 Nb 1.1907642 -0.0560499 -0.0268472 0.1045744 0.8195286 -0.5608191 0.0098252 -0.5977643 1.7723121 7 Nb 1.1907642 0.0560499 -0.0268472 -0.1045744 0.8195286 0.5608191 0.0098252 0.5977643 1.7723121 8 Nb 1.1907642 0.0560499 0.0268472 -0.1045744 0.8195286 -0.5608191 -0.0098252 -0.5977643 1.7723121 9 Cu 0.3287934 0.1179348 -0.0064870 0.1040514 0.1715561 0.0180829 0.0149515 -0.0140118 0.2425811 10 Cu 0.3287934 0.1179348 0.0064870 0.1040514 0.1715561 -0.0180829 -0.0149515 0.0140118 0.2425811 11 Cu 0.3287934 -0.1179348 0.0064870 -0.1040514 0.1715561 0.0180829 -0.0149515 -0.0140118 0.2425811 12 Cu 0.3287934 -0.1179348 -0.0064870 -0.1040514 0.1715561 -0.0180829 0.0149515 0.0140118 0.2425811 13 Cu 0.2604225 -0.0032928 0.0069826 0.0158082 0.2137221 -0.0934281 0.0017203 -0.0751274 0.3338027 14 Cu 0.2604225 -0.0032928 -0.0069826 0.0158082 0.2137221 0.0934281 -0.0017203 0.0751274 0.3338027 15 Cu 0.2604225 0.0032928 -0.0069826 -0.0158082 0.2137221 -0.0934281 -0.0017203 -0.0751274 0.3338027 16 Cu 0.2604225 0.0032928 0.0069826 -0.0158082 0.2137221 0.0934281 0.0017203 0.0751274 0.3338027 17 Te -1.5688258 0.3151426 -0.6215033 -0.1261990 -0.1570541 0.0507406 -1.1415204 0.4149445 -0.9846632 18 Te -1.5688258 0.3151426 0.6215033 -0.1261990 -0.1570541 -0.0507406 1.1415204 -0.4149445 -0.9846632 19 Te -1.5688258 -0.3151426 0.6215033 0.1261990 -0.1570541 0.0507406 1.1415204 0.4149445 -0.9846632 20 Te -1.5688258 -0.3151426 -0.6215033 0.1261990 -0.1570541 -0.0507406 -1.1415204 -0.4149445 -0.9846632 21 Te -1.5197667 0.1494283 0.5904111 -0.1128121 0.0662726 -0.0687520 1.2277609 -0.1919852 -0.9848967 22 Te -1.5197667 0.1494283 -0.5904111 -0.1128121 0.0662726 0.0687520 -1.2277609 0.1919852 -0.9848967 23 Te -1.5197667 -0.1494283 -0.5904111 0.1128121 0.0662726 -0.0687520 -1.2277609 -0.1919852 -0.9848967 24 Te -1.5197667 -0.1494283 0.5904111 0.1128121 0.0662726 0.0687520 1.2277609 0.1919852 -0.9848967 25 Te -0.0801601 -0.0734766 0.0071324 -0.0077399 -1.0543716 0.6480763 0.0363187 0.9626858 -0.3398170 26 Te -0.0801601 -0.0734766 -0.0071324 -0.0077399 -1.0543716 -0.6480763 -0.0363187 -0.9626858 -0.3398170 27 Te -0.0801601 0.0734766 -0.0071324 0.0077399 -1.0543716 0.6480763 -0.0363187 0.9626858 -0.3398170 28 Te -0.0801601 0.0734766 0.0071324 0.0077399 -1.0543716 -0.6480763 0.0363187 -0.9626858 -0.3398170 29 Te -0.2123599 0.0669355 0.0492759 0.1567329 -1.8377500 -0.6467117 0.0380818 -1.3704603 -1.4129809 30 Te -0.2123599 0.0669355 -0.0492759 0.1567329 -1.8377500 0.6467117 -0.0380818 1.3704603 -1.4129809 31 Te -0.2123599 -0.0669355 -0.0492759 -0.1567329 -1.8377500 -0.6467117 -0.0380818 -1.3704603 -1.4129809 32 Te -0.2123599 -0.0669355 0.0492759 -0.1567329 -1.8377500 0.6467117 0.0380818 1.3704603 -1.4129809 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4656 Number of blocks in projector: 4656 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 262 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 264 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 242 eigenvectors found. (2) Block: 528 / 528 (2) 271 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 242 eigenvectors found. (2) Block: 528 / 528 (2) 271 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 242 eigenvectors found. (2) Block: 528 / 528 (2) 271 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4656, 4584), data: False |-- (528, 520), data: False |-- (528, 520), data: False |-- (528, 7), data: (528, 15) @ (15, 7) |-- (278, 271), data: True |-- (250, 242), data: True |-- (528, 520), data: False |-- (528, 520), data: False |-- (528, 7), data: (528, 15) @ (15, 7) |-- (278, 271), data: True |-- (250, 242), data: True |-- (528, 520), data: False |-- (528, 520), data: False |-- (528, 7), data: (528, 15) @ (15, 7) |-- (278, 271), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 11), data: (524, 25) @ (25, 11) |-- (274, 261), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 10), data: (524, 24) @ (24, 10) |-- (274, 264), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 10), data: (524, 24) @ (24, 10) |-- (274, 262), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.563 Solver_block: 200 / 960 - Time: 1.646 Solver_block: 300 / 960 - Time: 1.327 Solver_block: 400 / 960 - Time: 1.246 Solver_block: 500 / 960 - Time: 1.384 Solver_block: 600 / 960 - Time: 1.418 Solver_block: 700 / 960 - Time: 1.425 Solver_block: 800 / 960 - Time: 1.218 Solver_block: 900 / 960 - Time: 1.861 Solver_block: 960 / 960 - Time: 0.814 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.573 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4656 Number of blocks in projector: 4656 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 262 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 264 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 242 eigenvectors found. (2) Block: 528 / 528 (2) 271 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 242 eigenvectors found. (2) Block: 528 / 528 (2) 271 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 242 eigenvectors found. (2) Block: 528 / 528 (2) 271 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4656, 4584), data: False |-- (528, 520), data: False |-- (528, 520), data: False |-- (528, 7), data: (528, 15) @ (15, 7) |-- (278, 271), data: True |-- (250, 242), data: True |-- (528, 520), data: False |-- (528, 520), data: False |-- (528, 7), data: (528, 15) @ (15, 7) |-- (278, 271), data: True |-- (250, 242), data: True |-- (528, 520), data: False |-- (528, 520), data: False |-- (528, 7), data: (528, 15) @ (15, 7) |-- (278, 271), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 11), data: (524, 25) @ (25, 11) |-- (274, 261), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 10), data: (524, 24) @ (24, 10) |-- (274, 264), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 10), data: (524, 24) @ (24, 10) |-- (274, 262), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:42:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:42:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.133995120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.420577680000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.929080930000000 Atomic positions (fractional): 1 Cs 0.70255363574316 0.43804496248208 0.01553196390560 132.905 2 Cs 0.29744636425684 0.56195503751792 0.51553196390560 132.905 3 Cs 0.79744636425684 0.93804496248208 0.51553196390560 132.905 4 Cs 0.20255363574316 0.06195503751792 0.01553196390560 132.905 5 Nb 0.70332217685921 0.14651727727621 0.25930356322295 92.906 6 Nb 0.29667782314079 0.85348272272379 0.75930356322295 92.906 7 Nb 0.79667782314079 0.64651727727621 0.75930356322295 92.906 8 Nb 0.20332217685921 0.35348272272379 0.25930356322295 92.906 9 Cu 0.95931789446775 0.24756140627741 0.26608191222407 63.546 10 Cu 0.04068210553225 0.75243859372259 0.76608191222407 63.546 11 Cu 0.54068210553225 0.74756140627741 0.76608191222407 63.546 12 Cu 0.45931789446776 0.25243859372259 0.26608191222407 63.546 13 Cu 0.79609066669834 0.64644489882537 0.25885571054780 63.546 14 Cu 0.20390933330166 0.35355510117463 0.75885571054780 63.546 15 Cu 0.70390933330166 0.14644489882537 0.75885571054780 63.546 16 Cu 0.29609066669834 0.85355510117463 0.25885571054780 63.546 17 Te 0.96729687067964 0.14407979266326 0.51619771450772 127.600 18 Te 0.03270312932036 0.85592020733674 0.01619771450772 127.600 19 Te 0.53270312932036 0.64407979266326 0.01619771450772 127.600 20 Te 0.46729687067964 0.35592020733674 0.51619771450772 127.600 21 Te 0.94135016868969 0.35039283552480 0.51646224161144 127.600 22 Te 0.05864983131031 0.64960716447520 0.01646224161144 127.600 23 Te 0.55864983131031 0.85039283552480 0.01646224161144 127.600 24 Te 0.44135016868969 0.14960716447520 0.51646224161144 127.600 25 Te 0.70929217541998 0.25180671410839 0.99760321582112 127.600 26 Te 0.29070782458002 0.74819328589161 0.49760321582112 127.600 27 Te 0.79070782458002 0.75180671410839 0.49760321582112 127.600 28 Te 0.20929217541998 0.24819328589161 0.99760321582112 127.600 29 Te 0.68971836246381 0.04228191806432 0.00446369815932 127.600 30 Te 0.31028163753619 0.95771808193568 0.50446369815932 127.600 31 Te 0.81028163753619 0.54228191806432 0.50446369815932 127.600 32 Te 0.18971836246381 0.45771808193568 0.00446369815932 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.267990240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.420577680000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.858161859999999 Atomic positions (fractional): 1 Cs 0.35127681787158 0.43804496248208 0.00776598195280 132.905 > 1 2 Cs 0.85127681787158 0.43804496248208 0.00776598195280 132.905 > 1 3 Cs 0.35127681787158 0.43804496248208 0.50776598195280 132.905 > 1 4 Cs 0.85127681787158 0.43804496248208 0.50776598195280 132.905 > 1 5 Cs 0.14872318212842 0.56195503751792 0.25776598195280 132.905 > 5 6 Cs 0.64872318212842 0.56195503751792 0.25776598195280 132.905 > 5 7 Cs 0.14872318212842 0.56195503751792 0.75776598195280 132.905 > 5 8 Cs 0.64872318212842 0.56195503751792 0.75776598195280 132.905 > 5 9 Cs 0.39872318212842 0.93804496248208 0.25776598195280 132.905 > 9 10 Cs 0.89872318212842 0.93804496248208 0.25776598195280 132.905 > 9 11 Cs 0.39872318212842 0.93804496248208 0.75776598195280 132.905 > 9 12 Cs 0.89872318212842 0.93804496248208 0.75776598195280 132.905 > 9 13 Cs 0.10127681787158 0.06195503751792 0.00776598195280 132.905 > 13 14 Cs 0.60127681787158 0.06195503751792 0.00776598195280 132.905 > 13 15 Cs 0.10127681787158 0.06195503751792 0.50776598195280 132.905 > 13 16 Cs 0.60127681787158 0.06195503751792 0.50776598195280 132.905 > 13 17 Nb 0.35166108842961 0.14651727727621 0.12965178161148 92.906 > 17 18 Nb 0.85166108842961 0.14651727727621 0.12965178161148 92.906 > 17 19 Nb 0.35166108842961 0.14651727727621 0.62965178161148 92.906 > 17 20 Nb 0.85166108842961 0.14651727727621 0.62965178161148 92.906 > 17 21 Nb 0.14833891157039 0.85348272272379 0.37965178161148 92.906 > 21 22 Nb 0.64833891157039 0.85348272272379 0.37965178161148 92.906 > 21 23 Nb 0.14833891157039 0.85348272272379 0.87965178161148 92.906 > 21 24 Nb 0.64833891157039 0.85348272272379 0.87965178161148 92.906 > 21 25 Nb 0.39833891157039 0.64651727727621 0.37965178161148 92.906 > 25 26 Nb 0.89833891157039 0.64651727727621 0.37965178161148 92.906 > 25 27 Nb 0.39833891157039 0.64651727727621 0.87965178161148 92.906 > 25 28 Nb 0.89833891157039 0.64651727727621 0.87965178161148 92.906 > 25 29 Nb 0.10166108842961 0.35348272272379 0.12965178161148 92.906 > 29 30 Nb 0.60166108842961 0.35348272272379 0.12965178161148 92.906 > 29 31 Nb 0.10166108842961 0.35348272272379 0.62965178161148 92.906 > 29 32 Nb 0.60166108842961 0.35348272272379 0.62965178161148 92.906 > 29 33 Cu 0.47965894723388 0.24756140627741 0.13304095611204 63.546 > 33 34 Cu 0.97965894723388 0.24756140627741 0.13304095611204 63.546 > 33 35 Cu 0.47965894723388 0.24756140627741 0.63304095611204 63.546 > 33 36 Cu 0.97965894723388 0.24756140627741 0.63304095611204 63.546 > 33 37 Cu 0.02034105276612 0.75243859372259 0.38304095611204 63.546 > 37 38 Cu 0.52034105276612 0.75243859372259 0.38304095611204 63.546 > 37 39 Cu 0.02034105276612 0.75243859372259 0.88304095611204 63.546 > 37 40 Cu 0.52034105276612 0.75243859372259 0.88304095611204 63.546 > 37 41 Cu 0.27034105276612 0.74756140627741 0.38304095611204 63.546 > 41 42 Cu 0.77034105276612 0.74756140627741 0.38304095611204 63.546 > 41 43 Cu 0.27034105276612 0.74756140627741 0.88304095611204 63.546 > 41 44 Cu 0.77034105276612 0.74756140627741 0.88304095611204 63.546 > 41 45 Cu 0.22965894723388 0.25243859372259 0.13304095611204 63.546 > 45 46 Cu 0.72965894723388 0.25243859372259 0.13304095611204 63.546 > 45 47 Cu 0.22965894723388 0.25243859372259 0.63304095611204 63.546 > 45 48 Cu 0.72965894723388 0.25243859372259 0.63304095611204 63.546 > 45 49 Cu 0.39804533334917 0.64644489882537 0.12942785527390 63.546 > 49 50 Cu 0.89804533334917 0.64644489882537 0.12942785527390 63.546 > 49 51 Cu 0.39804533334917 0.64644489882537 0.62942785527390 63.546 > 49 52 Cu 0.89804533334917 0.64644489882537 0.62942785527390 63.546 > 49 53 Cu 0.10195466665083 0.35355510117463 0.37942785527390 63.546 > 53 54 Cu 0.60195466665083 0.35355510117463 0.37942785527390 63.546 > 53 55 Cu 0.10195466665083 0.35355510117463 0.87942785527390 63.546 > 53 56 Cu 0.60195466665083 0.35355510117463 0.87942785527390 63.546 > 53 57 Cu 0.35195466665083 0.14644489882537 0.37942785527390 63.546 > 57 58 Cu 0.85195466665083 0.14644489882537 0.37942785527390 63.546 > 57 59 Cu 0.35195466665083 0.14644489882537 0.87942785527390 63.546 > 57 60 Cu 0.85195466665083 0.14644489882537 0.87942785527390 63.546 > 57 61 Cu 0.14804533334917 0.85355510117463 0.12942785527390 63.546 > 61 62 Cu 0.64804533334917 0.85355510117463 0.12942785527390 63.546 > 61 63 Cu 0.14804533334917 0.85355510117463 0.62942785527390 63.546 > 61 64 Cu 0.64804533334917 0.85355510117463 0.62942785527390 63.546 > 61 65 Te 0.48364843533982 0.14407979266326 0.25809885725386 127.600 > 65 66 Te 0.98364843533982 0.14407979266326 0.25809885725386 127.600 > 65 67 Te 0.48364843533982 0.14407979266326 0.75809885725386 127.600 > 65 68 Te 0.98364843533982 0.14407979266326 0.75809885725386 127.600 > 65 69 Te 0.01635156466018 0.85592020733674 0.00809885725386 127.600 > 69 70 Te 0.51635156466018 0.85592020733674 0.00809885725386 127.600 > 69 71 Te 0.01635156466018 0.85592020733674 0.50809885725386 127.600 > 69 72 Te 0.51635156466018 0.85592020733674 0.50809885725386 127.600 > 69 73 Te 0.26635156466018 0.64407979266326 0.00809885725386 127.600 > 73 74 Te 0.76635156466018 0.64407979266326 0.00809885725386 127.600 > 73 75 Te 0.26635156466018 0.64407979266326 0.50809885725386 127.600 > 73 76 Te 0.76635156466018 0.64407979266326 0.50809885725386 127.600 > 73 77 Te 0.23364843533982 0.35592020733674 0.25809885725386 127.600 > 77 78 Te 0.73364843533982 0.35592020733674 0.25809885725386 127.600 > 77 79 Te 0.23364843533982 0.35592020733674 0.75809885725386 127.600 > 77 80 Te 0.73364843533982 0.35592020733674 0.75809885725386 127.600 > 77 81 Te 0.47067508434485 0.35039283552480 0.25823112080572 127.600 > 81 82 Te 0.97067508434485 0.35039283552480 0.25823112080572 127.600 > 81 83 Te 0.47067508434485 0.35039283552480 0.75823112080572 127.600 > 81 84 Te 0.97067508434485 0.35039283552480 0.75823112080572 127.600 > 81 85 Te 0.02932491565515 0.64960716447520 0.00823112080572 127.600 > 85 86 Te 0.52932491565515 0.64960716447520 0.00823112080572 127.600 > 85 87 Te 0.02932491565515 0.64960716447520 0.50823112080572 127.600 > 85 88 Te 0.52932491565515 0.64960716447520 0.50823112080572 127.600 > 85 89 Te 0.27932491565515 0.85039283552480 0.00823112080572 127.600 > 89 90 Te 0.77932491565515 0.85039283552480 0.00823112080572 127.600 > 89 91 Te 0.27932491565515 0.85039283552480 0.50823112080572 127.600 > 89 92 Te 0.77932491565515 0.85039283552480 0.50823112080572 127.600 > 89 93 Te 0.22067508434485 0.14960716447520 0.25823112080572 127.600 > 93 94 Te 0.72067508434485 0.14960716447520 0.25823112080572 127.600 > 93 95 Te 0.22067508434485 0.14960716447520 0.75823112080572 127.600 > 93 96 Te 0.72067508434485 0.14960716447520 0.75823112080572 127.600 > 93 97 Te 0.35464608770999 0.25180671410839 0.49880160791056 127.600 > 97 98 Te 0.85464608770999 0.25180671410839 0.49880160791056 127.600 > 97 99 Te 0.35464608770999 0.25180671410839 0.99880160791056 127.600 > 97 100 Te 0.85464608770999 0.25180671410839 0.99880160791056 127.600 > 97 101 Te 0.14535391229001 0.74819328589161 0.24880160791056 127.600 > 101 102 Te 0.64535391229001 0.74819328589161 0.24880160791056 127.600 > 101 103 Te 0.14535391229001 0.74819328589161 0.74880160791056 127.600 > 101 104 Te 0.64535391229001 0.74819328589161 0.74880160791056 127.600 > 101 105 Te 0.39535391229001 0.75180671410839 0.24880160791056 127.600 > 105 106 Te 0.89535391229001 0.75180671410839 0.24880160791056 127.600 > 105 107 Te 0.39535391229001 0.75180671410839 0.74880160791056 127.600 > 105 108 Te 0.89535391229001 0.75180671410839 0.74880160791056 127.600 > 105 109 Te 0.10464608770999 0.24819328589161 0.49880160791056 127.600 > 109 110 Te 0.60464608770999 0.24819328589161 0.49880160791056 127.600 > 109 111 Te 0.10464608770999 0.24819328589161 0.99880160791056 127.600 > 109 112 Te 0.60464608770999 0.24819328589161 0.99880160791056 127.600 > 109 113 Te 0.34485918123190 0.04228191806432 0.00223184907966 127.600 > 113 114 Te 0.84485918123190 0.04228191806432 0.00223184907966 127.600 > 113 115 Te 0.34485918123190 0.04228191806432 0.50223184907966 127.600 > 113 116 Te 0.84485918123190 0.04228191806432 0.50223184907966 127.600 > 113 117 Te 0.15514081876810 0.95771808193568 0.25223184907966 127.600 > 117 118 Te 0.65514081876810 0.95771808193568 0.25223184907966 127.600 > 117 119 Te 0.15514081876810 0.95771808193568 0.75223184907966 127.600 > 117 120 Te 0.65514081876810 0.95771808193568 0.75223184907966 127.600 > 117 121 Te 0.40514081876810 0.54228191806432 0.25223184907966 127.600 > 121 122 Te 0.90514081876810 0.54228191806432 0.25223184907966 127.600 > 121 123 Te 0.40514081876810 0.54228191806432 0.75223184907966 127.600 > 121 124 Te 0.90514081876810 0.54228191806432 0.75223184907966 127.600 > 121 125 Te 0.09485918123190 0.45771808193568 0.00223184907966 127.600 > 125 126 Te 0.59485918123190 0.45771808193568 0.00223184907966 127.600 > 125 127 Te 0.09485918123190 0.45771808193568 0.50223184907966 127.600 > 125 128 Te 0.59485918123190 0.45771808193568 0.50223184907966 127.600 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.8018133 0.0000000 0.0000000 0.0000000 7.7456229 0.0000000 0.0000000 0.0000000 9.1439734 -------------------------- Born effective charges -------------------------- 1 Cs 1.6011324 0.1644590 0.0295322 0.1459083 1.7780963 0.0299345 0.0596729 0.0165529 1.3736619 2 Cs 1.6011324 0.1644590 -0.0295322 0.1459083 1.7780963 -0.0299345 -0.0596729 -0.0165529 1.3736619 3 Cs 1.6011324 -0.1644590 -0.0295322 -0.1459083 1.7780963 0.0299345 -0.0596729 0.0165529 1.3736619 4 Cs 1.6011324 -0.1644590 0.0295322 -0.1459083 1.7780963 -0.0299345 0.0596729 -0.0165529 1.3736619 5 Nb 1.1907642 -0.0560499 0.0268472 0.1045744 0.8195286 0.5608191 -0.0098252 0.5977643 1.7723121 6 Nb 1.1907642 -0.0560499 -0.0268472 0.1045744 0.8195286 -0.5608191 0.0098252 -0.5977643 1.7723121 7 Nb 1.1907642 0.0560499 -0.0268472 -0.1045744 0.8195286 0.5608191 0.0098252 0.5977643 1.7723121 8 Nb 1.1907642 0.0560499 0.0268472 -0.1045744 0.8195286 -0.5608191 -0.0098252 -0.5977643 1.7723121 9 Cu 0.3287934 0.1179348 -0.0064870 0.1040514 0.1715561 0.0180829 0.0149515 -0.0140118 0.2425811 10 Cu 0.3287934 0.1179348 0.0064870 0.1040514 0.1715561 -0.0180829 -0.0149515 0.0140118 0.2425811 11 Cu 0.3287934 -0.1179348 0.0064870 -0.1040514 0.1715561 0.0180829 -0.0149515 -0.0140118 0.2425811 12 Cu 0.3287934 -0.1179348 -0.0064870 -0.1040514 0.1715561 -0.0180829 0.0149515 0.0140118 0.2425811 13 Cu 0.2604225 -0.0032928 0.0069826 0.0158082 0.2137221 -0.0934281 0.0017203 -0.0751274 0.3338027 14 Cu 0.2604225 -0.0032928 -0.0069826 0.0158082 0.2137221 0.0934281 -0.0017203 0.0751274 0.3338027 15 Cu 0.2604225 0.0032928 -0.0069826 -0.0158082 0.2137221 -0.0934281 -0.0017203 -0.0751274 0.3338027 16 Cu 0.2604225 0.0032928 0.0069826 -0.0158082 0.2137221 0.0934281 0.0017203 0.0751274 0.3338027 17 Te -1.5688258 0.3151426 -0.6215033 -0.1261990 -0.1570541 0.0507406 -1.1415204 0.4149445 -0.9846632 18 Te -1.5688258 0.3151426 0.6215033 -0.1261990 -0.1570541 -0.0507406 1.1415204 -0.4149445 -0.9846632 19 Te -1.5688258 -0.3151426 0.6215033 0.1261990 -0.1570541 0.0507406 1.1415204 0.4149445 -0.9846632 20 Te -1.5688258 -0.3151426 -0.6215033 0.1261990 -0.1570541 -0.0507406 -1.1415204 -0.4149445 -0.9846632 21 Te -1.5197667 0.1494283 0.5904111 -0.1128121 0.0662726 -0.0687520 1.2277609 -0.1919852 -0.9848967 22 Te -1.5197667 0.1494283 -0.5904111 -0.1128121 0.0662726 0.0687520 -1.2277609 0.1919852 -0.9848967 23 Te -1.5197667 -0.1494283 -0.5904111 0.1128121 0.0662726 -0.0687520 -1.2277609 -0.1919852 -0.9848967 24 Te -1.5197667 -0.1494283 0.5904111 0.1128121 0.0662726 0.0687520 1.2277609 0.1919852 -0.9848967 25 Te -0.0801601 -0.0734766 0.0071324 -0.0077399 -1.0543716 0.6480763 0.0363187 0.9626858 -0.3398170 26 Te -0.0801601 -0.0734766 -0.0071324 -0.0077399 -1.0543716 -0.6480763 -0.0363187 -0.9626858 -0.3398170 27 Te -0.0801601 0.0734766 -0.0071324 0.0077399 -1.0543716 0.6480763 -0.0363187 0.9626858 -0.3398170 28 Te -0.0801601 0.0734766 0.0071324 0.0077399 -1.0543716 -0.6480763 0.0363187 -0.9626858 -0.3398170 29 Te -0.2123599 0.0669355 0.0492759 0.1567329 -1.8377500 -0.6467117 0.0380818 -1.3704603 -1.4129809 30 Te -0.2123599 0.0669355 -0.0492759 0.1567329 -1.8377500 0.6467117 -0.0380818 1.3704603 -1.4129809 31 Te -0.2123599 -0.0669355 -0.0492759 -0.1567329 -1.8377500 -0.6467117 -0.0380818 -1.3704603 -1.4129809 32 Te -0.2123599 -0.0669355 0.0492759 -0.1567329 -1.8377500 0.6467117 0.0380818 1.3704603 -1.4129809 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yz) -0.00000001 (yz) 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 09:43:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:43:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.133995120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.420577680000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.929080930000000 Atomic positions (fractional): 1 Cs 0.70255363574316 0.43804496248208 0.01553196390560 132.905 2 Cs 0.29744636425684 0.56195503751792 0.51553196390560 132.905 3 Cs 0.79744636425684 0.93804496248208 0.51553196390560 132.905 4 Cs 0.20255363574316 0.06195503751792 0.01553196390560 132.905 5 Nb 0.70332217685921 0.14651727727621 0.25930356322295 92.906 6 Nb 0.29667782314079 0.85348272272379 0.75930356322295 92.906 7 Nb 0.79667782314079 0.64651727727621 0.75930356322295 92.906 8 Nb 0.20332217685921 0.35348272272379 0.25930356322295 92.906 9 Cu 0.95931789446775 0.24756140627741 0.26608191222407 63.546 10 Cu 0.04068210553225 0.75243859372259 0.76608191222407 63.546 11 Cu 0.54068210553225 0.74756140627741 0.76608191222407 63.546 12 Cu 0.45931789446776 0.25243859372259 0.26608191222407 63.546 13 Cu 0.79609066669834 0.64644489882537 0.25885571054780 63.546 14 Cu 0.20390933330166 0.35355510117463 0.75885571054780 63.546 15 Cu 0.70390933330166 0.14644489882537 0.75885571054780 63.546 16 Cu 0.29609066669834 0.85355510117463 0.25885571054780 63.546 17 Te 0.96729687067964 0.14407979266326 0.51619771450772 127.600 18 Te 0.03270312932036 0.85592020733674 0.01619771450772 127.600 19 Te 0.53270312932036 0.64407979266326 0.01619771450772 127.600 20 Te 0.46729687067964 0.35592020733674 0.51619771450772 127.600 21 Te 0.94135016868969 0.35039283552480 0.51646224161144 127.600 22 Te 0.05864983131031 0.64960716447520 0.01646224161144 127.600 23 Te 0.55864983131031 0.85039283552480 0.01646224161144 127.600 24 Te 0.44135016868969 0.14960716447520 0.51646224161144 127.600 25 Te 0.70929217541998 0.25180671410839 0.99760321582112 127.600 26 Te 0.29070782458002 0.74819328589161 0.49760321582112 127.600 27 Te 0.79070782458002 0.75180671410839 0.49760321582112 127.600 28 Te 0.20929217541998 0.24819328589161 0.99760321582112 127.600 29 Te 0.68971836246381 0.04228191806432 0.00446369815932 127.600 30 Te 0.31028163753619 0.95771808193568 0.50446369815932 127.600 31 Te 0.81028163753619 0.54228191806432 0.50446369815932 127.600 32 Te 0.18971836246381 0.45771808193568 0.00446369815932 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.267990240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.420577680000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.858161859999999 Atomic positions (fractional): 1 Cs 0.35127681787158 0.43804496248208 0.00776598195280 132.905 > 1 2 Cs 0.85127681787158 0.43804496248208 0.00776598195280 132.905 > 1 3 Cs 0.35127681787158 0.43804496248208 0.50776598195280 132.905 > 1 4 Cs 0.85127681787158 0.43804496248208 0.50776598195280 132.905 > 1 5 Cs 0.14872318212842 0.56195503751792 0.25776598195280 132.905 > 5 6 Cs 0.64872318212842 0.56195503751792 0.25776598195280 132.905 > 5 7 Cs 0.14872318212842 0.56195503751792 0.75776598195280 132.905 > 5 8 Cs 0.64872318212842 0.56195503751792 0.75776598195280 132.905 > 5 9 Cs 0.39872318212842 0.93804496248208 0.25776598195280 132.905 > 9 10 Cs 0.89872318212842 0.93804496248208 0.25776598195280 132.905 > 9 11 Cs 0.39872318212842 0.93804496248208 0.75776598195280 132.905 > 9 12 Cs 0.89872318212842 0.93804496248208 0.75776598195280 132.905 > 9 13 Cs 0.10127681787158 0.06195503751792 0.00776598195280 132.905 > 13 14 Cs 0.60127681787158 0.06195503751792 0.00776598195280 132.905 > 13 15 Cs 0.10127681787158 0.06195503751792 0.50776598195280 132.905 > 13 16 Cs 0.60127681787158 0.06195503751792 0.50776598195280 132.905 > 13 17 Nb 0.35166108842961 0.14651727727621 0.12965178161148 92.906 > 17 18 Nb 0.85166108842961 0.14651727727621 0.12965178161148 92.906 > 17 19 Nb 0.35166108842961 0.14651727727621 0.62965178161148 92.906 > 17 20 Nb 0.85166108842961 0.14651727727621 0.62965178161148 92.906 > 17 21 Nb 0.14833891157039 0.85348272272379 0.37965178161148 92.906 > 21 22 Nb 0.64833891157039 0.85348272272379 0.37965178161148 92.906 > 21 23 Nb 0.14833891157039 0.85348272272379 0.87965178161148 92.906 > 21 24 Nb 0.64833891157039 0.85348272272379 0.87965178161148 92.906 > 21 25 Nb 0.39833891157039 0.64651727727621 0.37965178161148 92.906 > 25 26 Nb 0.89833891157039 0.64651727727621 0.37965178161148 92.906 > 25 27 Nb 0.39833891157039 0.64651727727621 0.87965178161148 92.906 > 25 28 Nb 0.89833891157039 0.64651727727621 0.87965178161148 92.906 > 25 29 Nb 0.10166108842961 0.35348272272379 0.12965178161148 92.906 > 29 30 Nb 0.60166108842961 0.35348272272379 0.12965178161148 92.906 > 29 31 Nb 0.10166108842961 0.35348272272379 0.62965178161148 92.906 > 29 32 Nb 0.60166108842961 0.35348272272379 0.62965178161148 92.906 > 29 33 Cu 0.47965894723388 0.24756140627741 0.13304095611204 63.546 > 33 34 Cu 0.97965894723388 0.24756140627741 0.13304095611204 63.546 > 33 35 Cu 0.47965894723388 0.24756140627741 0.63304095611204 63.546 > 33 36 Cu 0.97965894723388 0.24756140627741 0.63304095611204 63.546 > 33 37 Cu 0.02034105276612 0.75243859372259 0.38304095611204 63.546 > 37 38 Cu 0.52034105276612 0.75243859372259 0.38304095611204 63.546 > 37 39 Cu 0.02034105276612 0.75243859372259 0.88304095611204 63.546 > 37 40 Cu 0.52034105276612 0.75243859372259 0.88304095611204 63.546 > 37 41 Cu 0.27034105276612 0.74756140627741 0.38304095611204 63.546 > 41 42 Cu 0.77034105276612 0.74756140627741 0.38304095611204 63.546 > 41 43 Cu 0.27034105276612 0.74756140627741 0.88304095611204 63.546 > 41 44 Cu 0.77034105276612 0.74756140627741 0.88304095611204 63.546 > 41 45 Cu 0.22965894723388 0.25243859372259 0.13304095611204 63.546 > 45 46 Cu 0.72965894723388 0.25243859372259 0.13304095611204 63.546 > 45 47 Cu 0.22965894723388 0.25243859372259 0.63304095611204 63.546 > 45 48 Cu 0.72965894723388 0.25243859372259 0.63304095611204 63.546 > 45 49 Cu 0.39804533334917 0.64644489882537 0.12942785527390 63.546 > 49 50 Cu 0.89804533334917 0.64644489882537 0.12942785527390 63.546 > 49 51 Cu 0.39804533334917 0.64644489882537 0.62942785527390 63.546 > 49 52 Cu 0.89804533334917 0.64644489882537 0.62942785527390 63.546 > 49 53 Cu 0.10195466665083 0.35355510117463 0.37942785527390 63.546 > 53 54 Cu 0.60195466665083 0.35355510117463 0.37942785527390 63.546 > 53 55 Cu 0.10195466665083 0.35355510117463 0.87942785527390 63.546 > 53 56 Cu 0.60195466665083 0.35355510117463 0.87942785527390 63.546 > 53 57 Cu 0.35195466665083 0.14644489882537 0.37942785527390 63.546 > 57 58 Cu 0.85195466665083 0.14644489882537 0.37942785527390 63.546 > 57 59 Cu 0.35195466665083 0.14644489882537 0.87942785527390 63.546 > 57 60 Cu 0.85195466665083 0.14644489882537 0.87942785527390 63.546 > 57 61 Cu 0.14804533334917 0.85355510117463 0.12942785527390 63.546 > 61 62 Cu 0.64804533334917 0.85355510117463 0.12942785527390 63.546 > 61 63 Cu 0.14804533334917 0.85355510117463 0.62942785527390 63.546 > 61 64 Cu 0.64804533334917 0.85355510117463 0.62942785527390 63.546 > 61 65 Te 0.48364843533982 0.14407979266326 0.25809885725386 127.600 > 65 66 Te 0.98364843533982 0.14407979266326 0.25809885725386 127.600 > 65 67 Te 0.48364843533982 0.14407979266326 0.75809885725386 127.600 > 65 68 Te 0.98364843533982 0.14407979266326 0.75809885725386 127.600 > 65 69 Te 0.01635156466018 0.85592020733674 0.00809885725386 127.600 > 69 70 Te 0.51635156466018 0.85592020733674 0.00809885725386 127.600 > 69 71 Te 0.01635156466018 0.85592020733674 0.50809885725386 127.600 > 69 72 Te 0.51635156466018 0.85592020733674 0.50809885725386 127.600 > 69 73 Te 0.26635156466018 0.64407979266326 0.00809885725386 127.600 > 73 74 Te 0.76635156466018 0.64407979266326 0.00809885725386 127.600 > 73 75 Te 0.26635156466018 0.64407979266326 0.50809885725386 127.600 > 73 76 Te 0.76635156466018 0.64407979266326 0.50809885725386 127.600 > 73 77 Te 0.23364843533982 0.35592020733674 0.25809885725386 127.600 > 77 78 Te 0.73364843533982 0.35592020733674 0.25809885725386 127.600 > 77 79 Te 0.23364843533982 0.35592020733674 0.75809885725386 127.600 > 77 80 Te 0.73364843533982 0.35592020733674 0.75809885725386 127.600 > 77 81 Te 0.47067508434485 0.35039283552480 0.25823112080572 127.600 > 81 82 Te 0.97067508434485 0.35039283552480 0.25823112080572 127.600 > 81 83 Te 0.47067508434485 0.35039283552480 0.75823112080572 127.600 > 81 84 Te 0.97067508434485 0.35039283552480 0.75823112080572 127.600 > 81 85 Te 0.02932491565515 0.64960716447520 0.00823112080572 127.600 > 85 86 Te 0.52932491565515 0.64960716447520 0.00823112080572 127.600 > 85 87 Te 0.02932491565515 0.64960716447520 0.50823112080572 127.600 > 85 88 Te 0.52932491565515 0.64960716447520 0.50823112080572 127.600 > 85 89 Te 0.27932491565515 0.85039283552480 0.00823112080572 127.600 > 89 90 Te 0.77932491565515 0.85039283552480 0.00823112080572 127.600 > 89 91 Te 0.27932491565515 0.85039283552480 0.50823112080572 127.600 > 89 92 Te 0.77932491565515 0.85039283552480 0.50823112080572 127.600 > 89 93 Te 0.22067508434485 0.14960716447520 0.25823112080572 127.600 > 93 94 Te 0.72067508434485 0.14960716447520 0.25823112080572 127.600 > 93 95 Te 0.22067508434485 0.14960716447520 0.75823112080572 127.600 > 93 96 Te 0.72067508434485 0.14960716447520 0.75823112080572 127.600 > 93 97 Te 0.35464608770999 0.25180671410839 0.49880160791056 127.600 > 97 98 Te 0.85464608770999 0.25180671410839 0.49880160791056 127.600 > 97 99 Te 0.35464608770999 0.25180671410839 0.99880160791056 127.600 > 97 100 Te 0.85464608770999 0.25180671410839 0.99880160791056 127.600 > 97 101 Te 0.14535391229001 0.74819328589161 0.24880160791056 127.600 > 101 102 Te 0.64535391229001 0.74819328589161 0.24880160791056 127.600 > 101 103 Te 0.14535391229001 0.74819328589161 0.74880160791056 127.600 > 101 104 Te 0.64535391229001 0.74819328589161 0.74880160791056 127.600 > 101 105 Te 0.39535391229001 0.75180671410839 0.24880160791056 127.600 > 105 106 Te 0.89535391229001 0.75180671410839 0.24880160791056 127.600 > 105 107 Te 0.39535391229001 0.75180671410839 0.74880160791056 127.600 > 105 108 Te 0.89535391229001 0.75180671410839 0.74880160791056 127.600 > 105 109 Te 0.10464608770999 0.24819328589161 0.49880160791056 127.600 > 109 110 Te 0.60464608770999 0.24819328589161 0.49880160791056 127.600 > 109 111 Te 0.10464608770999 0.24819328589161 0.99880160791056 127.600 > 109 112 Te 0.60464608770999 0.24819328589161 0.99880160791056 127.600 > 109 113 Te 0.34485918123190 0.04228191806432 0.00223184907966 127.600 > 113 114 Te 0.84485918123190 0.04228191806432 0.00223184907966 127.600 > 113 115 Te 0.34485918123190 0.04228191806432 0.50223184907966 127.600 > 113 116 Te 0.84485918123190 0.04228191806432 0.50223184907966 127.600 > 113 117 Te 0.15514081876810 0.95771808193568 0.25223184907966 127.600 > 117 118 Te 0.65514081876810 0.95771808193568 0.25223184907966 127.600 > 117 119 Te 0.15514081876810 0.95771808193568 0.75223184907966 127.600 > 117 120 Te 0.65514081876810 0.95771808193568 0.75223184907966 127.600 > 117 121 Te 0.40514081876810 0.54228191806432 0.25223184907966 127.600 > 121 122 Te 0.90514081876810 0.54228191806432 0.25223184907966 127.600 > 121 123 Te 0.40514081876810 0.54228191806432 0.75223184907966 127.600 > 121 124 Te 0.90514081876810 0.54228191806432 0.75223184907966 127.600 > 121 125 Te 0.09485918123190 0.45771808193568 0.00223184907966 127.600 > 125 126 Te 0.59485918123190 0.45771808193568 0.00223184907966 127.600 > 125 127 Te 0.09485918123190 0.45771808193568 0.50223184907966 127.600 > 125 128 Te 0.59485918123190 0.45771808193568 0.50223184907966 127.600 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.8018133 0.0000000 0.0000000 0.0000000 7.7456229 0.0000000 0.0000000 0.0000000 9.1439734 -------------------------- Born effective charges -------------------------- 1 Cs 1.6011324 0.1644590 0.0295322 0.1459083 1.7780963 0.0299345 0.0596729 0.0165529 1.3736619 2 Cs 1.6011324 0.1644590 -0.0295322 0.1459083 1.7780963 -0.0299345 -0.0596729 -0.0165529 1.3736619 3 Cs 1.6011324 -0.1644590 -0.0295322 -0.1459083 1.7780963 0.0299345 -0.0596729 0.0165529 1.3736619 4 Cs 1.6011324 -0.1644590 0.0295322 -0.1459083 1.7780963 -0.0299345 0.0596729 -0.0165529 1.3736619 5 Nb 1.1907642 -0.0560499 0.0268472 0.1045744 0.8195286 0.5608191 -0.0098252 0.5977643 1.7723121 6 Nb 1.1907642 -0.0560499 -0.0268472 0.1045744 0.8195286 -0.5608191 0.0098252 -0.5977643 1.7723121 7 Nb 1.1907642 0.0560499 -0.0268472 -0.1045744 0.8195286 0.5608191 0.0098252 0.5977643 1.7723121 8 Nb 1.1907642 0.0560499 0.0268472 -0.1045744 0.8195286 -0.5608191 -0.0098252 -0.5977643 1.7723121 9 Cu 0.3287934 0.1179348 -0.0064870 0.1040514 0.1715561 0.0180829 0.0149515 -0.0140118 0.2425811 10 Cu 0.3287934 0.1179348 0.0064870 0.1040514 0.1715561 -0.0180829 -0.0149515 0.0140118 0.2425811 11 Cu 0.3287934 -0.1179348 0.0064870 -0.1040514 0.1715561 0.0180829 -0.0149515 -0.0140118 0.2425811 12 Cu 0.3287934 -0.1179348 -0.0064870 -0.1040514 0.1715561 -0.0180829 0.0149515 0.0140118 0.2425811 13 Cu 0.2604225 -0.0032928 0.0069826 0.0158082 0.2137221 -0.0934281 0.0017203 -0.0751274 0.3338027 14 Cu 0.2604225 -0.0032928 -0.0069826 0.0158082 0.2137221 0.0934281 -0.0017203 0.0751274 0.3338027 15 Cu 0.2604225 0.0032928 -0.0069826 -0.0158082 0.2137221 -0.0934281 -0.0017203 -0.0751274 0.3338027 16 Cu 0.2604225 0.0032928 0.0069826 -0.0158082 0.2137221 0.0934281 0.0017203 0.0751274 0.3338027 17 Te -1.5688258 0.3151426 -0.6215033 -0.1261990 -0.1570541 0.0507406 -1.1415204 0.4149445 -0.9846632 18 Te -1.5688258 0.3151426 0.6215033 -0.1261990 -0.1570541 -0.0507406 1.1415204 -0.4149445 -0.9846632 19 Te -1.5688258 -0.3151426 0.6215033 0.1261990 -0.1570541 0.0507406 1.1415204 0.4149445 -0.9846632 20 Te -1.5688258 -0.3151426 -0.6215033 0.1261990 -0.1570541 -0.0507406 -1.1415204 -0.4149445 -0.9846632 21 Te -1.5197667 0.1494283 0.5904111 -0.1128121 0.0662726 -0.0687520 1.2277609 -0.1919852 -0.9848967 22 Te -1.5197667 0.1494283 -0.5904111 -0.1128121 0.0662726 0.0687520 -1.2277609 0.1919852 -0.9848967 23 Te -1.5197667 -0.1494283 -0.5904111 0.1128121 0.0662726 -0.0687520 -1.2277609 -0.1919852 -0.9848967 24 Te -1.5197667 -0.1494283 0.5904111 0.1128121 0.0662726 0.0687520 1.2277609 0.1919852 -0.9848967 25 Te -0.0801601 -0.0734766 0.0071324 -0.0077399 -1.0543716 0.6480763 0.0363187 0.9626858 -0.3398170 26 Te -0.0801601 -0.0734766 -0.0071324 -0.0077399 -1.0543716 -0.6480763 -0.0363187 -0.9626858 -0.3398170 27 Te -0.0801601 0.0734766 -0.0071324 0.0077399 -1.0543716 0.6480763 -0.0363187 0.9626858 -0.3398170 28 Te -0.0801601 0.0734766 0.0071324 0.0077399 -1.0543716 -0.6480763 0.0363187 -0.9626858 -0.3398170 29 Te -0.2123599 0.0669355 0.0492759 0.1567329 -1.8377500 -0.6467117 0.0380818 -1.3704603 -1.4129809 30 Te -0.2123599 0.0669355 -0.0492759 0.1567329 -1.8377500 0.6467117 -0.0380818 1.3704603 -1.4129809 31 Te -0.2123599 -0.0669355 -0.0492759 -0.1567329 -1.8377500 -0.6467117 -0.0380818 -1.3704603 -1.4129809 32 Te -0.2123599 -0.0669355 0.0492759 -0.1567329 -1.8377500 0.6467117 0.0380818 1.3704603 -1.4129809 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 2 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 303, Lambda: 0.13 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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 0.315 ( 0.000 0.000 0.000) 0.000 0.696 ( 0.000 0.000 0.000) 0.000 0.700 ( 0.000 0.000 0.000) 0.000 0.829 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 0.927 ( 0.000 0.000 0.000) 0.000 0.970 ( 0.000 0.000 0.000) 0.000 1.184 ( 0.000 0.000 0.000) 0.000 1.265 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.541 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.881 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.950 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.687 ( 0.000 0.000 0.000) 0.000 2.735 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 3.111 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.299 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.636 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 4.484 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.549 ( 0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.715 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 4.885 ( 0.000 0.000 0.000) 0.000 4.932 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.988 ( 0.000 0.000 0.000) 0.000 4.990 ( 0.000 0.000 0.000) 0.000 5.092 ( 0.000 0.000 0.000) 0.000 5.093 ( 0.000 0.000 0.000) 0.000 5.117 ( 0.000 0.000 0.000) 0.000 5.119 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.208 ( 0.000 0.000 0.000) 0.000 5.208 ( 0.000 0.000 0.000) 0.000 5.276 ( 0.000 0.000 0.000) 0.000 5.278 ( 0.000 0.000 0.000) 0.000 5.290 ( 0.000 0.000 0.000) 0.000 5.292 ( 0.000 0.000 0.000) 0.000 5.613 ( 0.000 0.000 0.000) 0.000 5.613 ( 0.000 0.000 0.000) 0.000 7.809 ( 0.000 0.000 0.000) 0.000 7.810 ( 0.000 0.000 0.000) 0.000 7.836 ( 0.000 0.000 0.000) 0.000 7.842 ( 0.000 0.000 0.000) 0.000 7.892 ( 0.000 0.000 0.000) 0.000 7.894 ( 0.000 0.000 0.000) 0.000 7.902 ( 0.000 0.000 0.000) 0.000 7.928 ( 0.000 0.000 0.000) 0.000 8.060 ( 0.000 0.000 0.000) 0.000 8.099 ( 0.000 0.000 0.000) 0.000 8.140 ( 0.000 0.000 0.000) 0.000 8.155 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.204 ( 11.194 0.000 0.000) 11.194 0.308 ( 15.215 0.000 0.000) 15.215 0.527 ( 22.068 0.000 0.000) 22.068 0.582 ( 16.483 0.000 0.000) 16.483 0.641 ( -1.665 0.000 0.000) 1.665 0.738 ( 3.739 0.000 0.000) 3.739 0.909 ( 2.758 0.000 0.000) 2.758 0.917 ( 8.679 0.000 0.000) 8.679 0.935 ( 4.114 0.000 0.000) 4.114 0.975 ( 3.238 0.000 0.000) 3.238 1.040 ( 7.906 0.000 0.000) 7.906 1.220 ( -3.581 0.000 0.000) 3.581 1.305 ( -0.668 0.000 0.000) 0.668 1.316 ( -3.771 0.000 0.000) 3.771 1.334 ( 1.849 0.000 0.000) 1.849 1.378 ( 1.812 0.000 0.000) 1.812 1.396 ( -0.064 0.000 0.000) 0.064 1.475 ( -1.520 0.000 0.000) 1.520 1.516 ( -1.293 0.000 0.000) 1.293 1.537 ( -1.500 0.000 0.000) 1.500 1.555 ( -2.474 0.000 0.000) 2.474 1.622 ( -2.593 0.000 0.000) 2.593 1.623 ( 1.722 0.000 0.000) 1.722 1.644 ( 0.875 0.000 0.000) 0.875 1.708 ( -1.099 0.000 0.000) 1.099 1.714 ( -0.769 0.000 0.000) 0.769 1.784 ( 4.712 0.000 0.000) 4.712 1.797 ( 1.676 0.000 0.000) 1.676 1.826 ( -2.742 0.000 0.000) 2.742 1.876 ( 0.367 0.000 0.000) 0.367 1.904 ( -0.995 0.000 0.000) 0.995 1.937 ( 4.254 0.000 0.000) 4.254 1.967 ( 1.936 0.000 0.000) 1.936 1.967 ( -0.709 0.000 0.000) 0.709 2.013 ( 1.288 0.000 0.000) 1.288 2.064 ( 1.871 0.000 0.000) 1.871 2.156 ( -0.116 0.000 0.000) 0.116 2.200 ( 0.653 0.000 0.000) 0.653 2.263 ( 0.878 0.000 0.000) 0.878 2.272 ( 1.182 0.000 0.000) 1.182 2.689 ( 0.102 0.000 0.000) 0.102 2.732 ( -0.259 0.000 0.000) 0.259 2.733 ( -1.619 0.000 0.000) 1.619 2.773 ( -1.735 0.000 0.000) 1.735 2.885 ( 4.840 0.000 0.000) 4.840 2.915 ( 4.484 0.000 0.000) 4.484 3.099 ( -1.117 0.000 0.000) 1.117 3.118 ( -1.524 0.000 0.000) 1.524 3.156 ( -2.487 0.000 0.000) 2.487 3.167 ( -2.211 0.000 0.000) 2.211 3.265 ( -2.428 0.000 0.000) 2.428 3.273 ( -2.264 0.000 0.000) 2.264 3.644 ( 0.764 0.000 0.000) 0.764 3.649 ( 0.962 0.000 0.000) 0.962 3.823 ( -2.524 0.000 0.000) 2.524 3.837 ( -2.583 0.000 0.000) 2.583 4.476 ( -0.673 0.000 0.000) 0.673 4.478 ( -0.601 0.000 0.000) 0.601 4.534 ( -1.313 0.000 0.000) 1.313 4.536 ( -1.301 0.000 0.000) 1.301 4.693 ( 0.492 0.000 0.000) 0.492 4.694 ( 0.501 0.000 0.000) 0.501 4.710 ( -0.410 0.000 0.000) 0.410 4.712 ( -0.342 0.000 0.000) 0.342 4.900 ( 1.476 0.000 0.000) 1.476 4.902 ( 1.523 0.000 0.000) 1.523 4.937 ( 0.455 0.000 0.000) 0.455 4.941 ( 0.385 0.000 0.000) 0.385 4.983 ( -0.379 0.000 0.000) 0.379 4.985 ( -0.393 0.000 0.000) 0.393 5.096 ( 0.337 0.000 0.000) 0.337 5.097 ( 0.326 0.000 0.000) 0.326 5.114 ( -0.607 0.000 0.000) 0.607 5.117 ( -0.416 0.000 0.000) 0.416 5.156 ( -3.294 0.000 0.000) 3.294 5.162 ( -3.576 0.000 0.000) 3.576 5.181 ( 0.490 0.000 0.000) 0.490 5.182 ( 0.518 0.000 0.000) 0.518 5.267 ( -0.874 0.000 0.000) 0.874 5.268 ( -0.874 0.000 0.000) 0.874 5.340 ( 3.356 0.000 0.000) 3.356 5.342 ( 3.320 0.000 0.000) 3.320 5.593 ( -1.803 0.000 0.000) 1.803 5.595 ( -1.748 0.000 0.000) 1.748 7.805 ( -0.144 0.000 0.000) 0.144 7.817 ( 0.288 0.000 0.000) 0.288 7.833 ( -0.993 0.000 0.000) 0.993 7.834 ( -0.770 0.000 0.000) 0.770 7.881 ( -0.613 0.000 0.000) 0.613 7.897 ( 0.229 0.000 0.000) 0.229 7.905 ( 0.201 0.000 0.000) 0.201 7.968 ( -0.959 0.000 0.000) 0.959 8.058 ( -0.181 0.000 0.000) 0.181 8.085 ( -1.290 0.000 0.000) 1.290 8.118 ( -1.978 0.000 0.000) 1.978 8.136 ( -1.646 0.000 0.000) 1.646 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 11.789 0.000 0.000) 11.789 0.612 ( 13.798 0.000 0.000) 13.798 0.668 ( 3.959 0.000 0.000) 3.959 0.771 ( 1.802 0.000 0.000) 1.802 0.782 ( 2.952 0.000 0.000) 2.952 0.863 ( 6.989 0.000 0.000) 6.989 0.941 ( 0.657 0.000 0.000) 0.657 1.037 ( 2.112 0.000 0.000) 2.112 1.096 ( 5.789 0.000 0.000) 5.789 1.119 ( 5.246 0.000 0.000) 5.246 1.168 ( -7.945 0.000 0.000) 7.945 1.188 ( 8.506 0.000 0.000) 8.506 1.208 ( 4.785 0.000 0.000) 4.785 1.325 ( 4.021 0.000 0.000) 4.021 1.366 ( 0.940 0.000 0.000) 0.940 1.420 ( 2.282 0.000 0.000) 2.282 1.424 ( 1.821 0.000 0.000) 1.821 1.457 ( 0.271 0.000 0.000) 0.271 1.480 ( -2.178 0.000 0.000) 2.178 1.513 ( -1.186 0.000 0.000) 1.186 1.523 ( -0.483 0.000 0.000) 0.483 1.564 ( -2.451 0.000 0.000) 2.451 1.611 ( -2.316 0.000 0.000) 2.316 1.635 ( -1.653 0.000 0.000) 1.653 1.685 ( -1.095 0.000 0.000) 1.095 1.694 ( -1.095 0.000 0.000) 1.095 1.759 ( -3.345 0.000 0.000) 3.345 1.779 ( -2.473 0.000 0.000) 2.473 1.889 ( 1.406 0.000 0.000) 1.406 1.902 ( 4.715 0.000 0.000) 4.715 1.926 ( 2.156 0.000 0.000) 2.156 1.946 ( -1.415 0.000 0.000) 1.415 2.017 ( 2.971 0.000 0.000) 2.971 2.029 ( 3.243 0.000 0.000) 3.243 2.046 ( 1.595 0.000 0.000) 1.595 2.088 ( 0.388 0.000 0.000) 0.388 2.176 ( 2.428 0.000 0.000) 2.428 2.226 ( 1.968 0.000 0.000) 1.968 2.275 ( -0.238 0.000 0.000) 0.238 2.289 ( 0.223 0.000 0.000) 0.223 2.688 ( -0.109 0.000 0.000) 0.109 2.705 ( -1.131 0.000 0.000) 1.131 2.728 ( -0.096 0.000 0.000) 0.096 2.744 ( -1.035 0.000 0.000) 1.035 2.997 ( 5.675 0.000 0.000) 5.675 3.019 ( 5.222 0.000 0.000) 5.222 3.072 ( -1.091 0.000 0.000) 1.091 3.088 ( -1.019 0.000 0.000) 1.019 3.094 ( -2.997 0.000 0.000) 2.997 3.108 ( -2.969 0.000 0.000) 2.969 3.206 ( -3.382 0.000 0.000) 3.382 3.216 ( -3.265 0.000 0.000) 3.265 3.662 ( 1.097 0.000 0.000) 1.097 3.670 ( 1.229 0.000 0.000) 1.229 3.758 ( -3.412 0.000 0.000) 3.412 3.771 ( -3.497 0.000 0.000) 3.497 4.466 ( -0.076 0.000 0.000) 0.076 4.470 ( -0.033 0.000 0.000) 0.033 4.503 ( -1.569 0.000 0.000) 1.569 4.505 ( -1.497 0.000 0.000) 1.497 4.700 ( 0.126 0.000 0.000) 0.126 4.701 ( 0.132 0.000 0.000) 0.132 4.702 ( -0.315 0.000 0.000) 0.315 4.705 ( -0.286 0.000 0.000) 0.286 4.937 ( 1.885 0.000 0.000) 1.885 4.940 ( 1.942 0.000 0.000) 1.942 4.949 ( 0.585 0.000 0.000) 0.585 4.951 ( 0.495 0.000 0.000) 0.495 4.978 ( -0.055 0.000 0.000) 0.055 4.979 ( 0.088 0.000 0.000) 0.088 5.065 ( -3.421 0.000 0.000) 3.421 5.072 ( -3.451 0.000 0.000) 3.451 5.104 ( 0.475 0.000 0.000) 0.475 5.106 ( 0.505 0.000 0.000) 0.505 5.123 ( -0.461 0.000 0.000) 0.461 5.124 ( -0.441 0.000 0.000) 0.441 5.195 ( 0.891 0.000 0.000) 0.891 5.196 ( 0.886 0.000 0.000) 0.886 5.244 ( -1.315 0.000 0.000) 1.315 5.245 ( -1.318 0.000 0.000) 1.318 5.410 ( 3.358 0.000 0.000) 3.358 5.410 ( 3.387 0.000 0.000) 3.387 5.543 ( -2.922 0.000 0.000) 2.922 5.546 ( -2.942 0.000 0.000) 2.942 7.802 ( -0.167 0.000 0.000) 0.167 7.812 ( -0.873 0.000 0.000) 0.873 7.814 ( -0.572 0.000 0.000) 0.572 7.815 ( -0.889 0.000 0.000) 0.889 7.878 ( 0.368 0.000 0.000) 0.368 7.905 ( 0.026 0.000 0.000) 0.026 7.905 ( 0.201 0.000 0.000) 0.201 7.942 ( -1.331 0.000 0.000) 1.331 8.057 ( -1.176 0.000 0.000) 1.176 8.057 ( 0.177 0.000 0.000) 0.177 8.073 ( -1.993 0.000 0.000) 1.993 8.098 ( -1.869 0.000 0.000) 1.869 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -8.245 0.000 0.000) 8.245 0.659 ( 8.245 0.000 0.000) 8.245 0.762 ( -3.732 0.000 0.000) 3.732 0.762 ( 3.732 0.000 0.000) 3.732 0.894 ( -8.220 0.000 0.000) 8.220 0.894 ( 8.220 0.000 0.000) 8.220 0.978 ( -5.931 0.000 0.000) 5.931 0.978 ( 5.931 0.000 0.000) 5.931 1.068 ( -0.935 0.000 0.000) 0.935 1.068 ( 0.935 0.000 0.000) 0.935 1.235 ( -2.359 0.000 0.000) 2.359 1.235 ( 2.359 0.000 0.000) 2.359 1.367 ( -5.778 0.000 0.000) 5.778 1.367 ( 5.778 0.000 0.000) 5.778 1.415 ( -1.129 0.000 0.000) 1.129 1.415 ( 1.129 0.000 0.000) 1.129 1.453 ( -3.178 0.000 0.000) 3.178 1.453 ( 3.178 0.000 0.000) 3.178 1.488 ( -0.829 0.000 0.000) 0.829 1.488 ( 0.829 0.000 0.000) 0.829 1.536 ( -5.699 0.000 0.000) 5.699 1.536 ( 5.699 0.000 0.000) 5.699 1.587 ( -3.090 0.000 0.000) 3.090 1.587 ( 3.090 0.000 0.000) 3.090 1.669 ( -0.181 0.000 0.000) 0.181 1.669 ( 0.181 0.000 0.000) 0.181 1.731 ( -1.249 0.000 0.000) 1.249 1.731 ( 1.249 0.000 0.000) 1.249 1.914 ( -1.318 0.000 0.000) 1.318 1.914 ( 1.318 0.000 0.000) 1.318 1.956 ( -0.128 0.000 0.000) 0.128 1.956 ( 0.128 0.000 0.000) 0.128 2.054 ( -0.976 0.000 0.000) 0.976 2.054 ( 0.976 0.000 0.000) 0.976 2.080 ( -1.335 0.000 0.000) 1.335 2.080 ( 1.335 0.000 0.000) 1.335 2.240 ( -3.000 0.000 0.000) 3.000 2.240 ( 3.000 0.000 0.000) 3.000 2.271 ( -1.939 0.000 0.000) 1.939 2.271 ( 1.939 0.000 0.000) 1.939 2.689 ( -0.336 0.000 0.000) 0.336 2.689 ( 0.336 0.000 0.000) 0.336 2.730 ( -0.357 0.000 0.000) 0.357 2.730 ( 0.357 0.000 0.000) 0.357 3.055 ( -0.569 0.000 0.000) 0.569 3.055 ( 0.569 0.000 0.000) 0.569 3.067 ( -1.054 0.000 0.000) 1.054 3.067 ( 1.054 0.000 0.000) 1.054 3.121 ( -4.716 0.000 0.000) 4.716 3.121 ( 4.716 0.000 0.000) 4.716 3.134 ( -4.670 0.000 0.000) 4.670 3.134 ( 4.670 0.000 0.000) 4.670 3.696 ( -2.392 0.000 0.000) 2.392 3.696 ( 2.392 0.000 0.000) 2.392 3.707 ( -2.518 0.000 0.000) 2.518 3.707 ( 2.518 0.000 0.000) 2.518 4.476 ( -0.982 0.000 0.000) 0.982 4.476 ( 0.982 0.000 0.000) 0.982 4.479 ( -0.949 0.000 0.000) 0.949 4.479 ( 0.949 0.000 0.000) 0.949 4.699 ( -0.046 0.000 0.000) 0.046 4.699 ( 0.046 0.000 0.000) 0.046 4.702 ( -0.026 0.000 0.000) 0.026 4.702 ( 0.026 0.000 0.000) 0.026 4.957 ( -0.028 0.000 0.000) 0.028 4.957 ( 0.028 0.000 0.000) 0.028 4.959 ( -0.152 0.000 0.000) 0.152 4.959 ( 0.152 0.000 0.000) 0.152 5.002 ( -2.526 0.000 0.000) 2.526 5.002 ( 2.526 0.000 0.000) 2.526 5.008 ( -2.642 0.000 0.000) 2.642 5.008 ( 2.642 0.000 0.000) 2.642 5.114 ( -0.460 0.000 0.000) 0.460 5.114 ( 0.460 0.000 0.000) 0.460 5.116 ( -0.457 0.000 0.000) 0.457 5.116 ( 0.457 0.000 0.000) 0.457 5.217 ( -1.227 0.000 0.000) 1.227 5.217 ( 1.227 0.000 0.000) 1.227 5.218 ( -1.221 0.000 0.000) 1.221 5.218 ( 1.221 0.000 0.000) 1.221 5.478 ( -3.326 0.000 0.000) 3.326 5.478 ( 3.326 0.000 0.000) 3.326 5.480 ( -3.371 0.000 0.000) 3.371 5.480 ( 3.371 0.000 0.000) 3.371 7.802 ( -0.228 0.000 0.000) 0.228 7.802 ( 0.228 0.000 0.000) 0.228 7.805 ( -0.059 0.000 0.000) 0.059 7.805 ( 0.059 0.000 0.000) 0.059 7.892 ( -0.831 0.000 0.000) 0.831 7.892 ( 0.831 0.000 0.000) 0.831 7.919 ( -0.860 0.000 0.000) 0.860 7.919 ( 0.860 0.000 0.000) 0.860 8.047 ( -0.405 0.000 0.000) 0.405 8.047 ( 0.405 0.000 0.000) 0.405 8.068 ( -0.967 0.000 0.000) 0.967 8.068 ( 0.967 0.000 0.000) 0.967 ======================= Grid point 7 (5/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.203 ( 0.000 -6.379 0.000) 6.379 0.203 ( 0.000 6.379 0.000) 6.379 0.406 ( 0.000 -15.964 0.000) 15.964 0.406 ( 0.000 15.964 0.000) 15.964 0.495 ( 0.000 -15.385 0.000) 15.385 0.495 ( 0.000 15.385 0.000) 15.385 0.865 ( 0.000 -3.676 0.000) 3.676 0.865 ( 0.000 3.676 0.000) 3.676 0.874 ( 0.000 -1.675 0.000) 1.675 0.874 ( 0.000 1.675 0.000) 1.675 1.179 ( 0.000 -10.481 0.000) 10.481 1.179 ( 0.000 10.481 0.000) 10.481 1.219 ( 0.000 -3.553 0.000) 3.553 1.219 ( 0.000 3.553 0.000) 3.553 1.365 ( 0.000 -2.045 0.000) 2.045 1.365 ( 0.000 2.045 0.000) 2.045 1.426 ( 0.000 -4.481 0.000) 4.481 1.426 ( 0.000 4.481 0.000) 4.481 1.568 ( 0.000 -1.407 0.000) 1.407 1.568 ( 0.000 1.407 0.000) 1.407 1.572 ( 0.000 -1.573 0.000) 1.573 1.572 ( 0.000 1.573 0.000) 1.573 1.663 ( 0.000 -3.059 0.000) 3.059 1.663 ( 0.000 3.059 0.000) 3.059 1.749 ( 0.000 -1.359 0.000) 1.359 1.749 ( 0.000 1.359 0.000) 1.359 1.797 ( 0.000 -2.783 0.000) 2.783 1.797 ( 0.000 2.783 0.000) 2.783 1.845 ( 0.000 -3.016 0.000) 3.016 1.845 ( 0.000 3.016 0.000) 3.016 1.882 ( 0.000 -0.755 0.000) 0.755 1.882 ( 0.000 0.755 0.000) 0.755 1.970 ( 0.000 -0.221 0.000) 0.221 1.970 ( 0.000 0.221 0.000) 0.221 2.030 ( 0.000 -2.597 0.000) 2.597 2.030 ( 0.000 2.597 0.000) 2.597 2.182 ( 0.000 -1.086 0.000) 1.086 2.182 ( 0.000 1.086 0.000) 1.086 2.255 ( 0.000 -0.067 0.000) 0.067 2.255 ( 0.000 0.067 0.000) 0.067 2.733 ( 0.000 -0.194 0.000) 0.194 2.733 ( 0.000 0.194 0.000) 0.194 2.785 ( 0.000 -1.306 0.000) 1.306 2.785 ( 0.000 1.306 0.000) 1.306 2.823 ( 0.000 -0.031 0.000) 0.031 2.823 ( 0.000 0.031 0.000) 0.031 3.124 ( 0.000 -0.815 0.000) 0.815 3.124 ( 0.000 0.815 0.000) 0.815 3.186 ( 0.000 -0.178 0.000) 0.178 3.186 ( 0.000 0.178 0.000) 0.178 3.300 ( 0.000 -0.344 0.000) 0.344 3.300 ( 0.000 0.344 0.000) 0.344 3.636 ( 0.000 -0.028 0.000) 0.028 3.636 ( 0.000 0.028 0.000) 0.028 3.858 ( 0.000 -0.485 0.000) 0.485 3.858 ( 0.000 0.485 0.000) 0.485 4.485 ( 0.000 -0.033 0.000) 0.033 4.485 ( 0.000 0.033 0.000) 0.033 4.550 ( 0.000 -0.041 0.000) 0.041 4.550 ( 0.000 0.041 0.000) 0.041 4.686 ( 0.000 -0.008 0.000) 0.008 4.686 ( 0.000 0.008 0.000) 0.008 4.716 ( 0.000 -0.030 0.000) 0.030 4.716 ( 0.000 0.030 0.000) 0.030 4.884 ( 0.000 -0.057 0.000) 0.057 4.884 ( 0.000 0.057 0.000) 0.057 4.935 ( 0.000 -0.152 0.000) 0.152 4.935 ( 0.000 0.152 0.000) 0.152 4.991 ( 0.000 -0.135 0.000) 0.135 4.991 ( 0.000 0.135 0.000) 0.135 5.093 ( 0.000 -0.042 0.000) 0.042 5.093 ( 0.000 0.042 0.000) 0.042 5.118 ( 0.000 -0.069 0.000) 0.069 5.118 ( 0.000 0.069 0.000) 0.069 5.176 ( 0.000 -0.006 0.000) 0.006 5.176 ( 0.000 0.006 0.000) 0.006 5.208 ( 0.000 -0.009 0.000) 0.009 5.208 ( 0.000 0.009 0.000) 0.009 5.277 ( 0.000 -0.055 0.000) 0.055 5.277 ( 0.000 0.055 0.000) 0.055 5.291 ( 0.000 -0.037 0.000) 0.037 5.291 ( 0.000 0.037 0.000) 0.037 5.616 ( 0.000 -0.176 0.000) 0.176 5.616 ( 0.000 0.176 0.000) 0.176 7.814 ( 0.000 -0.244 0.000) 0.244 7.814 ( 0.000 0.244 0.000) 0.244 7.839 ( 0.000 -0.175 0.000) 0.175 7.839 ( 0.000 0.175 0.000) 0.175 7.895 ( 0.000 -0.175 0.000) 0.175 7.895 ( 0.000 0.175 0.000) 0.175 7.922 ( 0.000 -0.465 0.000) 0.465 7.922 ( 0.000 0.465 0.000) 0.465 8.075 ( 0.000 -1.114 0.000) 1.114 8.075 ( 0.000 1.114 0.000) 1.114 8.165 ( 0.000 -1.199 0.000) 1.199 8.165 ( 0.000 1.199 0.000) 1.199 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 6.439 -9.626 0.000) 11.581 0.431 ( 6.439 9.626 0.000) 11.581 0.495 ( 8.104 -11.564 0.000) 14.121 0.495 ( 8.104 11.564 0.000) 14.121 0.601 ( 14.421 -2.954 0.000) 14.720 0.601 ( 14.421 2.954 0.000) 14.720 0.923 ( 6.229 -0.243 0.000) 6.234 0.923 ( 6.229 0.243 0.000) 6.234 0.974 ( 6.742 -1.947 0.000) 7.018 0.974 ( 6.742 1.947 0.000) 7.018 1.173 ( -1.136 -9.554 0.000) 9.621 1.173 ( -1.136 9.554 0.000) 9.621 1.223 ( 0.093 -1.520 0.000) 1.522 1.223 ( 0.093 1.520 0.000) 1.522 1.375 ( 0.732 -1.499 0.000) 1.668 1.375 ( 0.732 1.499 0.000) 1.668 1.413 ( -0.780 -2.823 0.000) 2.929 1.413 ( -0.780 2.823 0.000) 2.929 1.551 ( -0.783 -1.752 0.000) 1.919 1.551 ( -0.783 1.752 0.000) 1.919 1.576 ( -1.115 -0.142 0.000) 1.124 1.576 ( -1.115 0.142 0.000) 1.124 1.635 ( -1.493 -0.838 0.000) 1.712 1.635 ( -1.493 0.838 0.000) 1.712 1.753 ( -0.591 -0.299 0.000) 0.662 1.753 ( -0.591 0.299 0.000) 0.662 1.784 ( -1.553 -1.537 0.000) 2.184 1.784 ( -1.553 1.537 0.000) 2.184 1.848 ( 1.882 -0.533 0.000) 1.956 1.848 ( 1.882 0.533 0.000) 1.956 1.917 ( 2.686 -1.183 0.000) 2.935 1.917 ( 2.686 1.183 0.000) 2.935 1.978 ( 0.969 -0.341 0.000) 1.027 1.978 ( 0.969 0.341 0.000) 1.027 2.032 ( 0.441 -1.057 0.000) 1.145 2.032 ( 0.441 1.057 0.000) 1.145 2.179 ( 0.249 -1.250 0.000) 1.274 2.179 ( 0.249 1.250 0.000) 1.274 2.270 ( 1.064 -0.278 0.000) 1.099 2.270 ( 1.064 0.278 0.000) 1.099 2.713 ( -0.972 -0.921 0.000) 1.339 2.713 ( -0.972 0.921 0.000) 1.339 2.758 ( -1.368 -1.017 0.000) 1.704 2.758 ( -1.368 1.017 0.000) 1.704 2.896 ( 5.015 -0.746 0.000) 5.070 2.896 ( 5.015 0.746 0.000) 5.070 3.105 ( -1.416 -0.710 0.000) 1.584 3.105 ( -1.416 0.710 0.000) 1.584 3.163 ( -2.296 -0.211 0.000) 2.305 3.163 ( -2.296 0.211 0.000) 2.305 3.270 ( -2.443 -0.164 0.000) 2.448 3.270 ( -2.443 0.164 0.000) 2.448 3.647 ( 0.857 -0.088 0.000) 0.861 3.647 ( 0.857 0.088 0.000) 0.861 3.830 ( -2.556 -0.417 0.000) 2.590 3.830 ( -2.556 0.417 0.000) 2.590 4.477 ( -0.639 -0.040 0.000) 0.640 4.477 ( -0.639 0.040 0.000) 0.640 4.535 ( -1.307 -0.006 0.000) 1.307 4.535 ( -1.307 0.006 0.000) 1.307 4.693 ( 0.498 -0.020 0.000) 0.498 4.693 ( 0.498 0.020 0.000) 0.498 4.711 ( -0.376 -0.025 0.000) 0.376 4.711 ( -0.376 0.025 0.000) 0.376 4.901 ( 1.499 -0.052 0.000) 1.500 4.901 ( 1.499 0.052 0.000) 1.500 4.939 ( 0.425 -0.123 0.000) 0.442 4.939 ( 0.425 0.123 0.000) 0.442 4.985 ( -0.432 -0.014 0.000) 0.432 4.985 ( -0.432 0.014 0.000) 0.432 5.096 ( 0.329 -0.002 0.000) 0.329 5.096 ( 0.329 0.002 0.000) 0.329 5.115 ( -0.496 -0.016 0.000) 0.496 5.115 ( -0.496 0.016 0.000) 0.496 5.158 ( -3.319 -0.064 0.000) 3.320 5.158 ( -3.319 0.064 0.000) 3.320 5.181 ( 0.499 -0.004 0.000) 0.499 5.181 ( 0.499 0.004 0.000) 0.499 5.268 ( -0.877 -0.001 0.000) 0.877 5.268 ( -0.877 0.001 0.000) 0.877 5.340 ( 3.384 -0.000 0.000) 3.384 5.340 ( 3.384 0.000 0.000) 3.384 5.595 ( -1.871 -0.035 0.000) 1.872 5.595 ( -1.871 0.035 0.000) 1.872 7.815 ( -0.089 -0.335 0.000) 0.346 7.815 ( -0.089 0.335 0.000) 0.346 7.832 ( -0.716 -0.002 0.000) 0.716 7.832 ( -0.716 0.002 0.000) 0.716 7.883 ( -0.415 -0.220 0.000) 0.469 7.883 ( -0.415 0.220 0.000) 0.469 7.937 ( 0.391 -1.528 0.000) 1.578 7.937 ( 0.391 1.528 0.000) 1.578 8.066 ( -0.766 -0.740 0.000) 1.065 8.066 ( -0.766 0.740 0.000) 1.065 8.137 ( -2.243 -0.682 0.000) 2.345 8.137 ( -2.243 0.682 0.000) 2.345 ======================= Grid point 11 (7/40) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 7.155 -6.554 0.000) 9.703 0.556 ( 7.155 6.554 0.000) 9.703 0.695 ( 10.040 -5.876 0.000) 11.633 0.695 ( 10.040 5.876 0.000) 11.633 0.802 ( 3.131 -0.897 0.000) 3.257 0.802 ( 3.131 0.897 0.000) 3.257 1.040 ( 1.019 -1.276 0.000) 1.633 1.040 ( 1.019 1.276 0.000) 1.633 1.110 ( -3.390 -2.096 0.000) 3.985 1.110 ( -3.390 2.096 0.000) 3.985 1.152 ( 9.048 -2.253 0.000) 9.325 1.152 ( 9.048 2.253 0.000) 9.325 1.261 ( 5.178 -4.288 0.000) 6.723 1.261 ( 5.178 4.288 0.000) 6.723 1.378 ( -0.054 -1.379 0.000) 1.381 1.378 ( -0.054 1.379 0.000) 1.381 1.428 ( 2.184 -0.951 0.000) 2.382 1.428 ( 2.184 0.951 0.000) 2.382 1.521 ( -3.140 -0.216 0.000) 3.148 1.521 ( -3.140 0.216 0.000) 3.148 1.553 ( 0.899 -2.042 0.000) 2.231 1.553 ( 0.899 2.042 0.000) 2.231 1.612 ( -1.130 -1.018 0.000) 1.521 1.612 ( -1.130 1.018 0.000) 1.521 1.708 ( -3.644 -1.623 0.000) 3.989 1.708 ( -3.644 1.623 0.000) 3.989 1.737 ( -2.521 -1.862 0.000) 3.135 1.737 ( -2.521 1.862 0.000) 3.135 1.916 ( 3.216 -1.210 0.000) 3.436 1.916 ( 3.216 1.210 0.000) 3.436 1.968 ( 1.368 -2.306 0.000) 2.681 1.968 ( 1.368 2.306 0.000) 2.681 2.003 ( 1.764 -1.885 0.000) 2.581 2.003 ( 1.764 1.885 0.000) 2.581 2.053 ( 1.309 -1.196 0.000) 1.773 2.053 ( 1.309 1.196 0.000) 1.773 2.204 ( 2.199 -1.493 0.000) 2.658 2.204 ( 2.199 1.493 0.000) 2.658 2.284 ( -0.064 -0.387 0.000) 0.392 2.284 ( -0.064 0.387 0.000) 0.392 2.699 ( -0.525 -0.526 0.000) 0.743 2.699 ( -0.525 0.526 0.000) 0.743 2.735 ( -0.801 -0.511 0.000) 0.950 2.735 ( -0.801 0.511 0.000) 0.950 3.008 ( 5.562 -0.649 0.000) 5.600 3.008 ( 5.562 0.649 0.000) 5.600 3.076 ( -1.151 -0.459 0.000) 1.239 3.076 ( -1.151 0.459 0.000) 1.239 3.104 ( -2.823 -0.157 0.000) 2.828 3.104 ( -2.823 0.157 0.000) 2.828 3.211 ( -3.352 -0.137 0.000) 3.355 3.211 ( -3.352 0.137 0.000) 3.355 3.666 ( 1.152 -0.145 0.000) 1.161 3.666 ( 1.152 0.145 0.000) 1.161 3.765 ( -3.452 -0.315 0.000) 3.467 3.765 ( -3.452 0.315 0.000) 3.467 4.468 ( -0.059 -0.045 0.000) 0.074 4.468 ( -0.059 0.045 0.000) 0.074 4.504 ( -1.530 -0.011 0.000) 1.530 4.504 ( -1.530 0.011 0.000) 1.530 4.700 ( 0.119 -0.015 0.000) 0.120 4.700 ( 0.119 0.015 0.000) 0.120 4.704 ( -0.291 -0.075 0.000) 0.300 4.704 ( -0.291 0.075 0.000) 0.300 4.939 ( 1.914 -0.027 0.000) 1.914 4.939 ( 1.914 0.027 0.000) 1.914 4.950 ( 0.551 -0.052 0.000) 0.553 4.950 ( 0.551 0.052 0.000) 0.553 4.978 ( -0.001 -0.013 0.000) 0.013 4.978 ( -0.001 0.013 0.000) 0.013 5.069 ( -3.428 -0.161 0.000) 3.431 5.069 ( -3.428 0.161 0.000) 3.431 5.105 ( 0.486 -0.002 0.000) 0.486 5.105 ( 0.486 0.002 0.000) 0.486 5.124 ( -0.448 -0.036 0.000) 0.450 5.124 ( -0.448 0.036 0.000) 0.450 5.196 ( 0.888 -0.006 0.000) 0.888 5.196 ( 0.888 0.006 0.000) 0.888 5.244 ( -1.316 -0.003 0.000) 1.316 5.244 ( -1.316 0.003 0.000) 1.316 5.410 ( 3.396 -0.002 0.000) 3.396 5.410 ( 3.396 0.002 0.000) 3.396 5.545 ( -2.949 -0.036 0.000) 2.949 5.545 ( -2.949 0.036 0.000) 2.949 7.808 ( -0.466 -0.354 0.000) 0.586 7.808 ( -0.466 0.354 0.000) 0.586 7.814 ( -0.847 -0.050 0.000) 0.849 7.814 ( -0.847 0.050 0.000) 0.849 7.884 ( 0.440 -0.536 0.000) 0.694 7.884 ( 0.440 0.536 0.000) 0.694 7.931 ( -0.757 -0.856 0.000) 1.143 7.931 ( -0.757 0.856 0.000) 1.143 8.052 ( -0.325 -0.093 0.000) 0.338 8.052 ( -0.325 0.093 0.000) 0.338 8.089 ( -2.100 -0.717 0.000) 2.219 8.089 ( -2.100 0.717 0.000) 2.219 ======================= Grid point 13 (8/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 0.000 0.000) 0.000 0.674 ( 0.000 0.000 0.000) 0.000 0.756 ( 0.000 0.000 0.000) 0.000 0.756 ( 0.000 0.000 0.000) 0.000 0.893 ( 0.000 0.000 0.000) 0.000 0.893 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.381 ( -0.000 -0.000 0.000) 0.000 1.381 ( -0.000 -0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.605 ( -0.000 0.000 0.000) 0.000 1.605 ( -0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.961 ( -0.000 0.000 0.000) 0.000 1.961 ( -0.000 0.000 0.000) 0.000 1.962 ( 0.000 -0.000 0.000) 0.000 1.962 ( 0.000 -0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 -0.000 0.000) 0.000 2.256 ( 0.000 -0.000 0.000) 0.000 2.259 ( -0.000 0.000 0.000) 0.000 2.259 ( -0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 3.058 ( 0.000 0.000 0.000) 0.000 3.058 ( 0.000 0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.127 ( 0.000 -0.000 0.000) 0.000 3.127 ( 0.000 -0.000 0.000) 0.000 3.127 ( -0.000 0.000 0.000) 0.000 3.127 ( -0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 3.703 ( -0.000 -0.000 0.000) 0.000 3.703 ( -0.000 -0.000 0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 4.479 ( -0.000 0.000 0.000) 0.000 4.479 ( -0.000 0.000 0.000) 0.000 4.700 ( 0.000 0.000 0.000) 0.000 4.700 ( 0.000 0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 4.958 ( 0.000 0.000 0.000) 0.000 4.958 ( 0.000 0.000 0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.005 ( -0.000 -0.000 0.000) 0.000 5.005 ( -0.000 -0.000 0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.116 ( 0.000 0.000 0.000) 0.000 5.116 ( 0.000 0.000 0.000) 0.000 5.217 ( 0.000 0.000 0.000) 0.000 5.217 ( 0.000 0.000 0.000) 0.000 5.218 ( -0.000 0.000 0.000) 0.000 5.218 ( -0.000 0.000 0.000) 0.000 5.478 ( -0.000 0.000 0.000) 0.000 5.478 ( -0.000 0.000 0.000) 0.000 5.480 ( 0.000 0.000 0.000) 0.000 5.480 ( 0.000 0.000 0.000) 0.000 7.802 ( 0.000 0.000 0.000) 0.000 7.802 ( 0.000 0.000 0.000) 0.000 7.804 ( 0.000 0.000 0.000) 0.000 7.804 ( 0.000 0.000 0.000) 0.000 7.892 ( 0.000 0.000 0.000) 0.000 7.892 ( 0.000 0.000 0.000) 0.000 7.919 ( 0.000 0.000 0.000) 0.000 7.919 ( 0.000 0.000 0.000) 0.000 8.056 ( 0.000 -0.000 0.000) 0.000 8.056 ( 0.000 -0.000 0.000) 0.000 8.060 ( 0.000 0.000 0.000) 0.000 8.060 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 21 (9/40) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 0.000 0.000 14.829) 14.829 0.355 ( 0.000 0.000 16.412) 16.412 0.436 ( 0.000 0.000 10.273) 10.273 0.629 ( 0.000 0.000 -2.583) 2.583 0.646 ( 0.000 0.000 28.635) 28.635 0.849 ( 0.000 0.000 9.805) 9.805 0.854 ( 0.000 0.000 1.785) 1.785 0.857 ( 0.000 0.000 2.817) 2.817 0.882 ( 0.000 0.000 0.514) 0.514 0.913 ( 0.000 0.000 4.412) 4.412 1.172 ( 0.000 0.000 -0.912) 0.912 1.215 ( 0.000 0.000 14.425) 14.425 1.251 ( 0.000 0.000 -1.361) 1.361 1.267 ( 0.000 0.000 -2.176) 2.176 1.323 ( 0.000 0.000 -3.022) 3.022 1.376 ( 0.000 0.000 -0.029) 0.029 1.381 ( 0.000 0.000 -2.510) 2.510 1.464 ( 0.000 0.000 -2.034) 2.034 1.510 ( 0.000 0.000 -3.637) 3.637 1.526 ( 0.000 0.000 -0.809) 0.809 1.583 ( 0.000 0.000 -6.573) 6.573 1.593 ( 0.000 0.000 -1.861) 1.861 1.598 ( 0.000 0.000 -0.846) 0.846 1.613 ( 0.000 0.000 1.899) 1.899 1.696 ( 0.000 0.000 -1.828) 1.828 1.718 ( 0.000 0.000 -1.443) 1.443 1.762 ( 0.000 0.000 2.606) 2.606 1.774 ( 0.000 0.000 1.954) 1.954 1.845 ( 0.000 0.000 -0.858) 0.858 1.877 ( 0.000 0.000 0.278) 0.278 1.926 ( 0.000 0.000 -1.095) 1.095 1.946 ( 0.000 0.000 3.195) 3.195 1.950 ( 0.000 0.000 0.105) 0.105 1.955 ( 0.000 0.000 -0.475) 0.475 2.001 ( 0.000 0.000 0.370) 0.370 2.029 ( 0.000 0.000 0.122) 0.122 2.137 ( 0.000 0.000 -1.721) 1.721 2.203 ( 0.000 0.000 -0.709) 0.709 2.264 ( 0.000 0.000 0.628) 0.628 2.264 ( 0.000 0.000 0.619) 0.619 2.688 ( 0.000 0.000 -0.129) 0.129 2.724 ( 0.000 0.000 -1.488) 1.488 2.773 ( 0.000 0.000 0.827) 0.827 2.802 ( 0.000 0.000 -0.739) 0.739 2.822 ( 0.000 0.000 -0.101) 0.101 2.824 ( 0.000 0.000 -0.005) 0.005 3.032 ( 0.000 0.000 -8.669) 8.669 3.043 ( 0.000 0.000 -8.351) 8.351 3.155 ( 0.000 0.000 1.662) 1.662 3.173 ( 0.000 0.000 0.779) 0.779 3.439 ( 0.000 0.000 8.379) 8.379 3.450 ( 0.000 0.000 8.779) 8.779 3.642 ( 0.000 0.000 0.554) 0.554 3.642 ( 0.000 0.000 0.568) 0.568 3.817 ( 0.000 0.000 -3.010) 3.010 3.824 ( 0.000 0.000 -3.522) 3.522 4.455 ( 0.000 0.000 -2.535) 2.535 4.460 ( 0.000 0.000 -2.255) 2.255 4.582 ( 0.000 0.000 2.715) 2.715 4.582 ( 0.000 0.000 2.667) 2.667 4.687 ( 0.000 0.000 0.038) 0.038 4.687 ( 0.000 0.000 0.023) 0.023 4.721 ( 0.000 0.000 0.503) 0.503 4.722 ( 0.000 0.000 0.496) 0.496 4.883 ( 0.000 0.000 -0.042) 0.042 4.885 ( 0.000 0.000 -0.054) 0.054 4.937 ( 0.000 0.000 -0.245) 0.245 4.947 ( 0.000 0.000 -0.285) 0.285 5.008 ( 0.000 0.000 1.739) 1.739 5.010 ( 0.000 0.000 1.730) 1.730 5.107 ( 0.000 0.000 1.290) 1.290 5.107 ( 0.000 0.000 1.272) 1.272 5.118 ( 0.000 0.000 0.087) 0.087 5.119 ( 0.000 0.000 0.001) 0.001 5.181 ( 0.000 0.000 0.451) 0.451 5.181 ( 0.000 0.000 0.454) 0.454 5.203 ( 0.000 0.000 -0.672) 0.672 5.203 ( 0.000 0.000 -0.530) 0.530 5.222 ( 0.000 0.000 -1.739) 1.739 5.224 ( 0.000 0.000 -1.760) 1.760 5.376 ( 0.000 0.000 4.736) 4.736 5.377 ( 0.000 0.000 4.768) 4.768 5.626 ( 0.000 0.000 1.170) 1.170 5.626 ( 0.000 0.000 1.218) 1.218 7.819 ( 0.000 0.000 0.854) 0.854 7.823 ( 0.000 0.000 1.118) 1.118 7.843 ( 0.000 0.000 0.606) 0.606 7.853 ( 0.000 0.000 0.369) 0.369 7.897 ( 0.000 0.000 0.464) 0.464 7.902 ( 0.000 0.000 1.002) 1.002 7.907 ( 0.000 0.000 0.481) 0.481 7.929 ( 0.000 0.000 0.133) 0.133 8.115 ( 0.000 0.000 1.184) 1.184 8.136 ( 0.000 0.000 -0.422) 0.422 8.151 ( 0.000 0.000 -1.030) 1.030 8.158 ( 0.000 0.000 0.302) 0.302 ======================= Grid point 22 (10/40) ======================= q-point: ( 0.17 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 4.791 0.000 13.536) 14.359 0.484 ( 10.934 0.000 9.751) 14.651 0.621 ( 0.778 0.000 0.400) 0.875 0.635 ( 12.550 0.000 5.605) 13.745 0.765 ( 9.144 0.000 18.919) 21.013 0.884 ( 3.851 0.000 9.322) 10.087 0.907 ( 4.146 0.000 0.123) 4.148 0.962 ( 8.937 0.000 5.810) 10.659 0.963 ( 5.801 0.000 0.883) 5.868 0.970 ( 6.839 0.000 4.060) 7.953 1.193 ( -0.760 0.000 -2.007) 2.146 1.224 ( 1.472 0.000 11.716) 11.808 1.257 ( 0.679 0.000 -2.299) 2.397 1.292 ( 0.328 0.000 -1.269) 1.311 1.319 ( -2.573 0.000 -1.838) 3.162 1.346 ( 2.456 0.000 -2.746) 3.684 1.401 ( 0.118 0.000 -0.252) 0.279 1.427 ( -2.651 0.000 -2.549) 3.678 1.497 ( -0.539 0.000 -2.144) 2.211 1.530 ( -0.417 0.000 -0.094) 0.427 1.548 ( -2.110 0.000 -3.051) 3.710 1.591 ( 0.042 0.000 -2.452) 2.452 1.609 ( 1.659 0.000 -0.712) 1.806 1.643 ( 1.127 0.000 0.384) 1.191 1.692 ( -0.985 0.000 -2.649) 2.827 1.740 ( -1.575 0.000 2.735) 3.156 1.763 ( -0.654 0.000 0.645) 0.919 1.783 ( 5.372 0.000 0.985) 5.461 1.845 ( -0.423 0.000 -0.835) 0.936 1.891 ( -2.736 0.000 1.262) 3.013 1.923 ( 2.571 0.000 0.366) 2.597 1.932 ( 1.167 0.000 -0.579) 1.303 1.951 ( -0.737 0.000 -1.451) 1.628 1.967 ( 2.412 0.000 1.196) 2.692 2.023 ( 1.605 0.000 0.754) 1.774 2.062 ( 1.990 0.000 0.083) 1.992 2.137 ( 0.260 0.000 -1.405) 1.428 2.199 ( 0.090 0.000 -0.496) 0.504 2.266 ( 0.326 0.000 0.027) 0.327 2.277 ( 0.784 0.000 0.353) 0.860 2.689 ( 0.072 0.000 -0.210) 0.222 2.722 ( -0.101 0.000 -1.266) 1.270 2.749 ( -1.565 0.000 1.036) 1.877 2.776 ( -1.356 0.000 0.212) 1.372 2.868 ( 3.928 0.000 -1.378) 4.162 2.886 ( 3.873 0.000 -1.430) 4.128 3.020 ( -1.102 0.000 -8.125) 8.200 3.030 ( -1.221 0.000 -7.806) 7.900 3.142 ( -0.967 0.000 2.075) 2.289 3.147 ( -1.534 0.000 2.386) 2.836 3.394 ( -3.804 0.000 7.267) 8.203 3.403 ( -3.977 0.000 7.562) 8.544 3.652 ( 0.807 0.000 0.796) 1.134 3.661 ( 1.161 0.000 1.117) 1.611 3.791 ( -2.275 0.000 -2.758) 3.575 3.801 ( -2.092 0.000 -3.070) 3.715 4.451 ( -0.302 0.000 -2.169) 2.190 4.456 ( -0.237 0.000 -1.913) 1.927 4.554 ( -1.992 0.000 1.844) 2.715 4.565 ( -1.754 0.000 2.237) 2.843 4.695 ( 0.698 0.000 0.318) 0.767 4.699 ( 0.708 0.000 0.447) 0.838 4.714 ( -0.484 0.000 0.386) 0.620 4.719 ( -0.361 0.000 0.553) 0.660 4.898 ( 1.309 0.000 -0.166) 1.320 4.900 ( 1.355 0.000 -0.214) 1.372 4.939 ( 0.210 0.000 -0.413) 0.463 4.944 ( 0.089 0.000 0.049) 0.102 5.003 ( -0.316 0.000 1.734) 1.763 5.009 ( -0.212 0.000 1.961) 1.972 5.102 ( -0.046 0.000 0.846) 0.847 5.111 ( -0.885 0.000 -0.079) 0.888 5.116 ( 0.420 0.000 1.417) 1.478 5.118 ( -0.559 0.000 -0.107) 0.569 5.148 ( -2.579 0.000 -0.199) 2.587 5.160 ( -2.690 0.000 -0.049) 2.690 5.184 ( 0.425 0.000 0.323) 0.534 5.189 ( 0.580 0.000 0.574) 0.816 5.240 ( 0.639 0.000 -1.195) 1.355 5.253 ( 0.403 0.000 -1.197) 1.263 5.391 ( 1.692 0.000 4.087) 4.424 5.397 ( 1.712 0.000 3.936) 4.293 5.606 ( -1.729 0.000 1.254) 2.136 5.609 ( -1.635 0.000 1.320) 2.101 7.814 ( -0.321 0.000 0.760) 0.825 7.826 ( -0.016 0.000 0.727) 0.727 7.833 ( -0.846 0.000 0.375) 0.926 7.842 ( -1.021 0.000 0.365) 1.084 7.890 ( -0.357 0.000 0.862) 0.933 7.906 ( 0.273 0.000 0.895) 0.936 7.910 ( 0.271 0.000 0.495) 0.565 7.945 ( 0.634 0.000 -0.561) 0.846 8.098 ( -1.494 0.000 1.026) 1.812 8.100 ( -2.839 0.000 1.105) 3.046 8.115 ( -1.918 0.000 -0.271) 1.937 8.140 ( -1.678 0.000 0.270) 1.700 ======================= Grid point 23 (11/40) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 8.443 0.000 8.122) 11.716 0.685 ( 5.094 0.000 2.774) 5.800 0.695 ( 8.698 0.000 5.394) 10.235 0.802 ( 3.726 0.000 2.928) 4.739 0.870 ( 1.009 0.000 8.497) 8.557 0.965 ( 4.547 0.000 6.746) 8.136 0.989 ( 3.378 0.000 2.176) 4.018 1.052 ( 2.055 0.000 0.467) 2.107 1.125 ( -1.207 0.000 2.409) 2.694 1.167 ( 7.576 0.000 4.089) 8.609 1.183 ( -7.090 0.000 1.404) 7.228 1.215 ( 7.571 0.000 1.970) 7.824 1.263 ( 0.414 0.000 6.132) 6.146 1.308 ( 6.863 0.000 0.032) 6.863 1.350 ( 2.972 0.000 -2.152) 3.669 1.385 ( -1.997 0.000 -2.255) 3.012 1.391 ( 2.287 0.000 -1.013) 2.502 1.418 ( 2.418 0.000 -1.567) 2.881 1.476 ( -1.187 0.000 -0.254) 1.214 1.529 ( 0.352 0.000 -1.476) 1.518 1.529 ( 0.083 0.000 1.527) 1.529 1.588 ( 0.190 0.000 0.407) 0.449 1.620 ( -1.666 0.000 -1.374) 2.160 1.647 ( 0.692 0.000 1.992) 2.109 1.675 ( -0.533 0.000 -3.117) 3.162 1.712 ( -1.622 0.000 3.574) 3.925 1.737 ( -1.662 0.000 2.147) 2.715 1.784 ( -4.330 0.000 0.920) 4.427 1.894 ( 4.289 0.000 -0.239) 4.296 1.900 ( 1.835 0.000 -0.760) 1.986 1.928 ( -0.186 0.000 0.807) 0.828 1.939 ( -0.366 0.000 -1.640) 1.680 1.993 ( 2.736 0.000 -2.057) 3.423 2.031 ( 3.294 0.000 0.263) 3.304 2.051 ( 0.818 0.000 0.244) 0.854 2.090 ( 0.487 0.000 0.514) 0.708 2.168 ( 2.957 0.000 -0.590) 3.016 2.217 ( 1.678 0.000 -0.832) 1.873 2.270 ( -0.306 0.000 -0.787) 0.844 2.284 ( -0.298 0.000 -0.255) 0.392 2.689 ( -0.034 0.000 -0.315) 0.317 2.717 ( -1.462 0.000 0.741) 1.639 2.724 ( 0.309 0.000 -0.597) 0.673 2.752 ( -1.031 0.000 0.414) 1.111 2.948 ( 3.019 0.000 -3.310) 4.480 2.956 ( 2.229 0.000 -3.330) 4.008 2.993 ( -1.368 0.000 -6.625) 6.765 3.000 ( -1.418 0.000 -6.333) 6.489 3.137 ( 1.149 0.000 3.540) 3.722 3.140 ( 1.438 0.000 3.447) 3.735 3.302 ( -4.924 0.000 5.589) 7.448 3.309 ( -4.884 0.000 5.695) 7.502 3.665 ( 0.629 0.000 0.396) 0.743 3.680 ( 0.763 0.000 0.773) 1.086 3.735 ( -2.822 0.000 -1.959) 3.436 3.749 ( -2.705 0.000 -1.974) 3.349 4.451 ( 0.444 0.000 -1.293) 1.367 4.458 ( 0.558 0.000 -1.071) 1.207 4.510 ( -2.144 0.000 0.791) 2.285 4.522 ( -2.201 0.000 1.141) 2.479 4.705 ( 0.164 0.000 0.561) 0.584 4.706 ( -0.269 0.000 0.368) 0.456 4.708 ( 0.127 0.000 0.620) 0.633 4.711 ( -0.321 0.000 0.557) 0.643 4.929 ( 1.459 0.000 -0.487) 1.538 4.933 ( 1.589 0.000 -0.710) 1.740 4.946 ( 0.444 0.000 -0.662) 0.797 4.950 ( 0.295 0.000 -0.175) 0.343 5.001 ( 0.273 0.000 1.799) 1.820 5.005 ( 0.071 0.000 2.236) 2.237 5.068 ( -2.772 0.000 0.512) 2.818 5.074 ( -2.809 0.000 0.302) 2.825 5.105 ( 0.396 0.000 0.495) 0.634 5.124 ( 0.295 0.000 1.205) 1.241 5.128 ( -0.664 0.000 0.399) 0.774 5.131 ( -0.120 0.000 0.628) 0.639 5.198 ( 0.902 0.000 0.282) 0.945 5.204 ( 0.793 0.000 0.537) 0.957 5.238 ( -0.630 0.000 -0.322) 0.707 5.244 ( -1.009 0.000 -0.296) 1.052 5.439 ( 2.747 0.000 2.735) 3.876 5.442 ( 2.637 0.000 2.726) 3.793 5.559 ( -2.747 0.000 1.504) 3.132 5.563 ( -2.782 0.000 1.564) 3.191 7.807 ( -0.306 0.000 0.474) 0.564 7.815 ( -0.792 0.000 0.286) 0.842 7.818 ( -0.670 0.000 0.346) 0.754 7.819 ( -0.981 0.000 0.302) 1.027 7.890 ( 0.363 0.000 1.105) 1.163 7.912 ( -0.184 0.000 0.669) 0.694 7.914 ( 0.493 0.000 0.833) 0.968 7.941 ( -0.771 0.000 0.049) 0.773 8.065 ( -1.412 0.000 0.680) 1.567 8.066 ( -0.591 0.000 0.494) 0.770 8.073 ( -1.799 0.000 0.014) 1.799 8.100 ( -1.897 0.000 0.205) 1.908 ======================= Grid point 24 (12/40) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -5.678 0.000 4.322) 7.135 0.705 ( 5.678 0.000 4.322) 7.135 0.797 ( -3.738 0.000 3.471) 5.101 0.797 ( 3.738 0.000 3.471) 5.101 0.970 ( -8.193 0.000 3.707) 8.992 0.970 ( 8.193 0.000 3.707) 8.992 1.030 ( -0.315 0.000 3.250) 3.265 1.030 ( 0.315 0.000 3.250) 3.265 1.102 ( -0.093 0.000 5.024) 5.025 1.102 ( 0.093 0.000 5.024) 5.025 1.237 ( -1.284 0.000 0.222) 1.303 1.237 ( 1.284 0.000 0.222) 1.303 1.316 ( -4.028 0.000 -3.735) 5.493 1.316 ( 4.028 0.000 -3.735) 5.493 1.409 ( -0.317 0.000 -0.774) 0.836 1.409 ( 0.317 0.000 -0.774) 0.836 1.453 ( -0.932 0.000 1.133) 1.467 1.453 ( 0.932 0.000 1.133) 1.467 1.500 ( -4.036 0.000 4.050) 5.718 1.500 ( 4.036 0.000 4.050) 5.718 1.567 ( -1.143 0.000 -1.405) 1.811 1.567 ( 1.143 0.000 -1.405) 1.811 1.630 ( -2.042 0.000 1.044) 2.293 1.630 ( 2.042 0.000 1.044) 2.293 1.690 ( -0.366 0.000 0.367) 0.518 1.690 ( 0.366 0.000 0.367) 0.518 1.704 ( -0.005 0.000 3.347) 3.347 1.704 ( 0.005 0.000 3.347) 3.347 1.922 ( -0.013 0.000 -0.547) 0.547 1.922 ( 0.013 0.000 -0.547) 0.547 1.937 ( -0.006 0.000 -1.186) 1.186 1.937 ( 0.006 0.000 -1.186) 1.186 2.043 ( -0.968 0.000 -1.101) 1.466 2.043 ( 0.968 0.000 -1.101) 1.466 2.081 ( -1.138 0.000 0.335) 1.186 2.081 ( 1.138 0.000 0.335) 1.186 2.237 ( -2.579 0.000 -0.548) 2.637 2.237 ( 2.579 0.000 -0.548) 2.637 2.260 ( -1.803 0.000 -0.885) 2.008 2.260 ( 1.803 0.000 -0.885) 2.008 2.694 ( -0.625 0.000 0.134) 0.639 2.694 ( 0.625 0.000 0.134) 0.639 2.734 ( -0.624 0.000 0.032) 0.624 2.734 ( 0.624 0.000 0.032) 0.624 2.974 ( -0.296 0.000 -4.913) 4.922 2.974 ( 0.296 0.000 -4.913) 4.922 2.980 ( -0.506 0.000 -4.884) 4.910 2.980 ( 0.506 0.000 -4.884) 4.910 3.201 ( -4.598 0.000 4.472) 6.414 3.201 ( 4.598 0.000 4.472) 6.414 3.209 ( -4.660 0.000 4.351) 6.376 3.209 ( 4.660 0.000 4.351) 6.376 3.687 ( -1.695 0.000 -0.742) 1.851 3.687 ( 1.695 0.000 -0.742) 1.851 3.702 ( -1.655 0.000 -0.503) 1.729 3.702 ( 1.655 0.000 -0.503) 1.729 4.471 ( -1.489 0.000 -0.257) 1.511 4.471 ( 1.489 0.000 -0.257) 1.511 4.481 ( -1.653 0.000 -0.007) 1.653 4.481 ( 1.653 0.000 -0.007) 1.653 4.704 ( -0.022 0.000 0.481) 0.481 4.704 ( 0.022 0.000 0.481) 0.481 4.708 ( -0.001 0.000 0.583) 0.583 4.708 ( 0.001 0.000 0.583) 0.583 4.949 ( -0.406 0.000 -0.563) 0.694 4.949 ( 0.406 0.000 -0.563) 0.694 4.952 ( -0.146 0.000 -0.879) 0.891 4.952 ( 0.146 0.000 -0.879) 0.891 5.020 ( -1.708 0.000 1.561) 2.314 5.020 ( 1.708 0.000 1.561) 2.314 5.024 ( -1.829 0.000 1.556) 2.402 5.024 ( 1.829 0.000 1.556) 2.402 5.116 ( -0.554 0.000 0.369) 0.666 5.116 ( 0.554 0.000 0.369) 0.666 5.128 ( -0.166 0.000 0.894) 0.909 5.128 ( 0.166 0.000 0.894) 0.909 5.220 ( -1.172 0.000 0.159) 1.182 5.220 ( 1.172 0.000 0.159) 1.182 5.221 ( -0.918 0.000 0.262) 0.955 5.221 ( 0.918 0.000 0.262) 0.955 5.499 ( -3.032 0.000 1.946) 3.603 5.499 ( 3.032 0.000 1.946) 3.603 5.502 ( -3.050 0.000 1.969) 3.631 5.502 ( 3.050 0.000 1.969) 3.631 7.805 ( -0.166 0.000 0.300) 0.342 7.805 ( 0.166 0.000 0.300) 0.342 7.808 ( -0.020 0.000 0.312) 0.312 7.808 ( 0.020 0.000 0.312) 0.312 7.902 ( -0.688 0.000 0.908) 1.139 7.902 ( 0.688 0.000 0.908) 1.139 7.926 ( -0.491 0.000 0.578) 0.758 7.926 ( 0.491 0.000 0.578) 0.758 8.050 ( -0.112 0.000 0.293) 0.314 8.050 ( 0.112 0.000 0.293) 0.314 8.071 ( -0.855 0.000 0.216) 0.881 8.071 ( 0.855 0.000 0.216) 0.881 ======================= Grid point 28 (13/40) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 0.000 -3.600 12.581) 13.086 0.377 ( 0.000 3.600 12.581) 13.086 0.460 ( 0.000 -8.049 7.527) 11.020 0.460 ( 0.000 8.049 7.527) 11.020 0.764 ( 0.000 -5.390 14.113) 15.108 0.764 ( 0.000 5.390 14.113) 15.108 0.889 ( 0.000 -1.081 1.873) 2.162 0.889 ( 0.000 1.081 1.873) 2.162 0.924 ( 0.000 -4.980 7.948) 9.379 0.924 ( 0.000 4.980 7.948) 9.379 1.187 ( 0.000 -2.574 -0.622) 2.648 1.187 ( 0.000 2.574 -0.622) 2.648 1.233 ( 0.000 -5.265 2.067) 5.656 1.233 ( 0.000 5.265 2.067) 5.656 1.343 ( 0.000 -2.058 -2.291) 3.080 1.343 ( 0.000 2.058 -2.291) 3.080 1.406 ( 0.000 -4.022 -1.664) 4.353 1.406 ( 0.000 4.022 -1.664) 4.353 1.524 ( 0.000 -1.434 -2.595) 2.965 1.524 ( 0.000 1.434 -2.595) 2.965 1.564 ( 0.000 -0.714 -2.226) 2.338 1.564 ( 0.000 0.714 -2.226) 2.338 1.635 ( 0.000 -0.096 -0.804) 0.810 1.635 ( 0.000 0.096 -0.804) 0.810 1.709 ( 0.000 -1.170 -2.192) 2.485 1.709 ( 0.000 1.170 -2.192) 2.485 1.799 ( 0.000 -0.002 0.963) 0.963 1.799 ( 0.000 0.002 0.963) 0.963 1.876 ( 0.000 -0.426 -0.435) 0.609 1.876 ( 0.000 0.426 -0.435) 0.609 1.890 ( 0.000 -1.373 2.167) 2.565 1.890 ( 0.000 1.373 2.167) 2.565 1.975 ( 0.000 -0.479 0.102) 0.489 1.975 ( 0.000 0.479 0.102) 0.489 2.016 ( 0.000 -2.110 -0.534) 2.176 2.016 ( 0.000 2.110 -0.534) 2.176 2.167 ( 0.000 -1.639 -0.907) 1.874 2.167 ( 0.000 1.639 -0.907) 1.874 2.264 ( 0.000 -0.002 0.570) 0.570 2.264 ( 0.000 0.002 0.570) 0.570 2.719 ( 0.000 -0.879 -1.206) 1.492 2.719 ( 0.000 0.879 -1.206) 1.492 2.787 ( 0.000 -0.912 -0.182) 0.930 2.787 ( 0.000 0.912 -0.182) 0.930 2.822 ( 0.000 -0.002 -0.040) 0.040 2.822 ( 0.000 0.002 -0.040) 0.040 3.038 ( 0.000 -0.374 -8.410) 8.418 3.038 ( 0.000 0.374 -8.410) 8.418 3.154 ( 0.000 -0.299 1.928) 1.951 3.154 ( 0.000 0.299 1.928) 1.951 3.446 ( 0.000 -0.318 8.491) 8.497 3.446 ( 0.000 0.318 8.491) 8.497 3.642 ( 0.000 -0.003 0.549) 0.549 3.642 ( 0.000 0.003 0.549) 0.549 3.820 ( 0.000 -0.250 -3.260) 3.269 3.820 ( 0.000 0.250 -3.260) 3.269 4.458 ( 0.000 -0.153 -2.397) 2.402 4.458 ( 0.000 0.153 -2.397) 2.402 4.581 ( 0.000 -0.001 2.702) 2.702 4.581 ( 0.000 0.001 2.702) 2.702 4.687 ( 0.000 -0.000 0.035) 0.035 4.687 ( 0.000 0.000 0.035) 0.035 4.722 ( 0.000 -0.006 0.491) 0.491 4.722 ( 0.000 0.006 0.491) 0.491 4.884 ( 0.000 -0.051 -0.050) 0.071 4.884 ( 0.000 0.051 -0.050) 0.071 4.939 ( 0.000 -0.250 -0.019) 0.251 4.939 ( 0.000 0.250 -0.019) 0.251 5.010 ( 0.000 -0.042 1.691) 1.691 5.010 ( 0.000 0.042 1.691) 1.691 5.107 ( 0.000 -0.004 1.279) 1.279 5.107 ( 0.000 0.004 1.279) 1.279 5.119 ( 0.000 -0.020 0.048) 0.052 5.119 ( 0.000 0.020 0.048) 0.052 5.181 ( 0.000 -0.000 0.438) 0.438 5.181 ( 0.000 0.000 0.438) 0.438 5.203 ( 0.000 -0.001 -0.585) 0.585 5.203 ( 0.000 0.001 -0.585) 0.585 5.223 ( 0.000 -0.003 -1.758) 1.758 5.223 ( 0.000 0.003 -1.758) 1.758 5.376 ( 0.000 -0.007 4.783) 4.783 5.376 ( 0.000 0.007 4.783) 4.783 5.627 ( 0.000 -0.021 1.106) 1.106 5.627 ( 0.000 0.021 1.106) 1.106 7.823 ( 0.000 -0.094 0.865) 0.870 7.823 ( 0.000 0.094 0.865) 0.870 7.846 ( 0.000 -0.236 0.580) 0.626 7.846 ( 0.000 0.236 0.580) 0.626 7.897 ( 0.000 -0.043 0.551) 0.553 7.897 ( 0.000 0.043 0.551) 0.553 7.923 ( 0.000 -0.523 0.247) 0.579 7.923 ( 0.000 0.523 0.247) 0.579 8.107 ( 0.000 -0.617 1.488) 1.611 8.107 ( 0.000 0.617 1.488) 1.611 8.161 ( 0.000 -0.969 -0.399) 1.048 8.161 ( 0.000 0.969 -0.399) 1.048 ======================= Grid point 30 (14/40) ======================= q-point: ( 0.17 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 4.138 0.000 7.039) 8.165 0.486 ( 4.726 0.000 7.602) 8.952 0.572 ( 11.711 0.000 6.102) 13.206 0.598 ( 10.753 0.000 6.496) 12.563 0.808 ( 5.094 0.000 12.045) 13.078 0.823 ( 4.415 -0.000 12.479) 13.237 0.960 ( 8.026 -0.000 3.009) 8.572 0.961 ( 5.269 0.000 3.257) 6.195 1.005 ( 7.923 0.000 5.607) 9.706 1.007 ( 6.136 -0.000 6.341) 8.823 1.197 ( 0.657 -0.000 -0.793) 1.030 1.197 ( 0.730 0.000 -0.537) 0.906 1.219 ( -0.680 -0.000 1.940) 2.056 1.224 ( -1.184 0.000 2.775) 3.017 1.346 ( -0.270 0.000 -3.534) 3.544 1.366 ( 0.415 0.000 -2.228) 2.266 1.388 ( -0.662 0.000 -1.061) 1.250 1.393 ( 0.218 0.000 -1.391) 1.408 1.512 ( -1.116 0.000 -1.694) 2.029 1.523 ( -0.544 0.000 -0.859) 1.017 1.574 ( 0.476 -0.000 0.375) 0.607 1.580 ( 0.915 0.000 -3.444) 3.564 1.597 ( -1.147 0.000 -2.673) 2.909 1.637 ( -1.949 0.000 0.848) 2.126 1.692 ( 0.285 0.000 -1.354) 1.384 1.754 ( 1.802 0.000 -0.791) 1.968 1.777 ( -0.378 0.000 0.392) 0.545 1.801 ( -0.735 0.000 0.272) 0.784 1.886 ( -0.037 0.000 -0.434) 0.435 1.897 ( 1.958 -0.000 1.335) 2.370 1.905 ( 1.947 0.000 2.306) 3.018 1.912 ( -1.383 0.000 -0.362) 1.430 1.940 ( 1.512 0.000 -0.064) 1.513 1.975 ( 0.439 0.000 -1.143) 1.224 2.022 ( 1.679 0.000 0.905) 1.908 2.060 ( 1.826 0.000 -0.345) 1.858 2.164 ( 0.200 -0.000 -1.107) 1.125 2.170 ( 0.416 0.000 -0.466) 0.625 2.270 ( 0.487 0.000 -0.075) 0.492 2.276 ( 0.698 0.000 0.348) 0.780 2.710 ( -0.512 0.000 -0.762) 0.918 2.713 ( -0.538 -0.000 -0.628) 0.827 2.762 ( -1.075 -0.000 0.293) 1.115 2.765 ( -1.539 0.000 0.438) 1.600 2.870 ( 3.950 0.000 -1.615) 4.268 2.884 ( 3.956 0.000 -1.136) 4.116 3.024 ( -1.234 -0.000 -7.926) 8.021 3.028 ( -1.055 0.000 -7.882) 7.953 3.138 ( -1.048 0.000 2.373) 2.594 3.140 ( -0.994 0.000 2.403) 2.600 3.397 ( -4.001 0.000 7.354) 8.372 3.401 ( -3.878 -0.000 7.438) 8.388 3.653 ( 0.880 0.000 0.787) 1.180 3.660 ( 1.092 0.000 1.092) 1.544 3.793 ( -2.273 0.000 -2.989) 3.756 3.798 ( -2.061 0.000 -2.853) 3.519 4.452 ( -0.349 0.000 -2.112) 2.141 4.455 ( -0.195 0.000 -1.974) 1.983 4.554 ( -1.985 0.000 1.844) 2.710 4.565 ( -1.747 0.000 2.242) 2.843 4.695 ( 0.707 0.000 0.317) 0.774 4.699 ( 0.665 0.000 0.444) 0.799 4.715 ( -0.447 0.000 0.385) 0.590 4.719 ( -0.374 0.000 0.563) 0.676 4.899 ( 1.287 0.000 -0.163) 1.297 4.899 ( 1.373 -0.000 -0.224) 1.391 4.939 ( 0.166 0.000 -0.332) 0.371 4.943 ( 0.279 0.000 0.031) 0.281 5.003 ( -0.338 0.000 1.710) 1.743 5.009 ( -0.227 0.000 1.951) 1.964 5.102 ( -0.052 0.000 0.843) 0.845 5.111 ( -0.863 0.000 -0.083) 0.867 5.116 ( 0.302 0.000 1.263) 1.299 5.118 ( -0.459 0.000 0.057) 0.463 5.148 ( -2.577 0.000 -0.207) 2.586 5.159 ( -2.666 0.000 -0.016) 2.666 5.184 ( 0.422 0.000 0.322) 0.531 5.189 ( 0.572 0.000 0.575) 0.811 5.240 ( 0.638 0.000 -1.192) 1.353 5.253 ( 0.404 0.000 -1.197) 1.263 5.391 ( 1.700 0.000 4.119) 4.456 5.396 ( 1.725 0.000 3.961) 4.320 5.607 ( -1.758 0.000 1.210) 2.134 5.610 ( -1.676 0.000 1.305) 2.124 7.821 ( -0.327 0.000 0.583) 0.669 7.822 ( -0.255 -0.000 0.626) 0.676 7.835 ( -0.776 0.000 0.492) 0.919 7.840 ( -0.896 0.000 0.391) 0.977 7.891 ( -0.174 -0.000 0.818) 0.837 7.894 ( -0.088 0.000 1.049) 1.053 7.931 ( 0.617 -0.000 -0.076) 0.622 7.935 ( 0.403 0.000 0.034) 0.404 8.085 ( -1.604 0.000 1.221) 2.016 8.090 ( -1.541 0.000 1.177) 1.939 8.135 ( -2.071 -0.000 -0.101) 2.073 8.137 ( -2.060 0.000 -0.055) 2.061 ======================= Grid point 32 (15/40) ======================= q-point: ( 0.33 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 6.739 0.000 4.473) 8.089 0.612 ( 7.205 0.000 5.660) 9.162 0.762 ( 4.878 0.000 4.591) 6.698 0.779 ( 8.067 -0.000 4.337) 9.159 0.892 ( 1.787 -0.000 6.966) 7.191 0.907 ( 3.912 0.000 7.476) 8.438 1.033 ( 1.608 0.000 1.532) 2.221 1.070 ( 0.538 0.000 0.857) 1.011 1.131 ( -0.074 0.000 4.390) 4.390 1.161 ( -0.466 0.000 2.559) 2.601 1.196 ( 0.579 0.000 3.336) 3.386 1.208 ( 2.239 0.000 3.838) 4.444 1.262 ( 6.212 0.000 0.714) 6.253 1.279 ( 8.526 0.000 1.519) 8.660 1.342 ( 2.417 0.000 -2.345) 3.368 1.351 ( -0.107 0.000 -3.790) 3.792 1.399 ( 1.305 -0.000 0.619) 1.444 1.428 ( 1.980 0.000 -0.625) 2.077 1.495 ( -0.489 -0.000 -0.000) 0.489 1.496 ( -2.153 0.000 -0.269) 2.170 1.564 ( -0.106 -0.000 -0.302) 0.320 1.571 ( -0.117 0.000 0.302) 0.324 1.607 ( 1.569 0.000 1.450) 2.137 1.622 ( -0.125 0.000 -1.313) 1.319 1.684 ( -1.083 0.000 0.809) 1.351 1.758 ( -2.303 0.000 1.976) 3.034 1.765 ( -0.787 -0.000 1.843) 2.004 1.778 ( -1.664 0.000 1.335) 2.133 1.857 ( -1.680 0.000 -2.177) 2.750 1.864 ( -1.665 0.000 -1.632) 2.331 1.961 ( 3.140 0.000 -1.666) 3.555 1.970 ( 3.225 -0.000 -0.300) 3.239 2.000 ( 3.235 -0.000 -0.041) 3.235 2.010 ( 2.105 0.000 -1.647) 2.673 2.057 ( 1.418 0.000 2.087) 2.523 2.082 ( 0.059 0.000 0.917) 0.918 2.186 ( 2.092 -0.000 -1.305) 2.466 2.196 ( 2.259 0.000 -0.518) 2.318 2.274 ( -0.344 0.000 -0.809) 0.879 2.283 ( -0.295 0.000 -0.277) 0.405 2.700 ( -0.419 0.000 -0.285) 0.506 2.704 ( -0.302 0.000 -0.139) 0.332 2.738 ( -0.976 0.000 0.217) 1.000 2.743 ( -0.766 0.000 0.376) 0.853 2.948 ( 2.966 0.000 -3.459) 4.557 2.955 ( 2.227 0.000 -3.276) 3.961 2.994 ( -1.438 0.000 -6.483) 6.641 3.001 ( -1.311 0.000 -6.420) 6.552 3.135 ( 1.234 0.000 3.522) 3.732 3.136 ( 1.608 0.000 3.604) 3.946 3.303 ( -4.969 0.000 5.657) 7.530 3.309 ( -4.877 0.000 5.641) 7.456 3.668 ( 0.674 0.000 0.420) 0.794 3.677 ( 0.707 -0.000 0.730) 1.017 3.738 ( -2.799 0.000 -2.076) 3.485 3.746 ( -2.718 0.000 -1.855) 3.291 4.451 ( 0.414 0.000 -1.289) 1.354 4.458 ( 0.576 0.000 -1.077) 1.222 4.510 ( -2.128 0.000 0.793) 2.271 4.522 ( -2.209 0.000 1.146) 2.488 4.704 ( -0.093 -0.026 0.390) 0.401 4.704 ( 0.077 0.026 0.524) 0.530 4.710 ( -0.056 0.000 0.537) 0.540 4.711 ( -0.224 0.000 0.656) 0.693 4.929 ( 1.459 0.000 -0.483) 1.536 4.932 ( 1.583 0.000 -0.731) 1.744 4.946 ( 0.467 0.000 -0.665) 0.812 4.950 ( 0.294 0.000 -0.156) 0.333 5.001 ( 0.287 0.000 1.783) 1.806 5.005 ( 0.041 0.000 2.250) 2.250 5.070 ( -2.676 0.000 0.603) 2.743 5.071 ( -2.896 -0.000 0.207) 2.903 5.105 ( 0.393 0.000 0.493) 0.631 5.124 ( 0.293 0.000 1.206) 1.241 5.128 ( -0.696 0.000 0.387) 0.796 5.131 ( -0.079 0.000 0.638) 0.643 5.198 ( 0.902 0.000 0.280) 0.944 5.203 ( 0.791 0.000 0.538) 0.956 5.238 ( -0.626 0.000 -0.322) 0.703 5.244 ( -1.010 0.000 -0.295) 1.053 5.439 ( 2.758 0.000 2.741) 3.888 5.442 ( 2.650 0.000 2.733) 3.807 5.560 ( -2.765 0.000 1.487) 3.139 5.563 ( -2.789 0.000 1.578) 3.204 7.811 ( -0.529 0.000 0.305) 0.611 7.812 ( -0.531 -0.000 0.376) 0.650 7.818 ( -1.000 0.000 0.273) 1.036 7.818 ( -0.761 -0.000 0.414) 0.867 7.894 ( 0.470 -0.000 0.956) 1.065 7.898 ( 0.321 0.000 1.133) 1.178 7.932 ( -0.617 -0.000 0.237) 0.661 7.935 ( -0.250 0.000 0.350) 0.430 8.059 ( -0.699 0.000 0.572) 0.903 8.062 ( -0.884 0.000 0.525) 1.028 8.091 ( -1.950 -0.000 0.170) 1.958 8.091 ( -2.083 0.000 0.128) 2.087 ======================= Grid point 34 (16/40) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -0.000 0.000 2.821) 2.821 0.723 ( -0.000 0.000 4.275) 4.275 0.776 ( 0.000 0.000 3.277) 3.277 0.824 ( 0.000 0.000 4.333) 4.333 0.968 ( 0.000 0.000 4.904) 4.904 1.005 ( -0.000 0.000 3.600) 3.600 1.021 ( 0.000 -0.000 7.722) 7.722 1.022 ( 0.000 0.000 1.720) 1.720 1.106 ( -0.000 0.000 1.970) 1.970 1.106 ( 0.000 0.000 3.916) 3.916 1.198 ( -0.000 0.000 0.918) 0.918 1.241 ( 0.000 0.000 0.651) 0.651 1.330 ( -0.000 0.000 -2.423) 2.423 1.341 ( 0.000 0.000 -4.420) 4.420 1.379 ( 0.000 0.000 -0.250) 0.250 1.388 ( -0.000 0.000 -3.540) 3.540 1.449 ( -0.000 0.000 1.705) 1.705 1.469 ( 0.000 0.000 -0.641) 0.641 1.477 ( 0.000 -0.000 4.298) 4.298 1.483 ( 0.000 0.000 2.680) 2.680 1.568 ( 0.000 0.000 -1.759) 1.759 1.595 ( 0.000 0.000 1.152) 1.152 1.625 ( 0.000 0.000 -0.497) 0.497 1.653 ( -0.000 0.000 1.028) 1.028 1.669 ( 0.000 0.000 5.835) 5.835 1.703 ( 0.000 0.000 4.303) 4.303 1.705 ( -0.000 -0.000 4.354) 4.354 1.765 ( 0.000 0.000 1.330) 1.330 1.838 ( 0.000 0.000 -4.518) 4.518 1.850 ( 0.000 0.000 -3.705) 3.705 1.996 ( 0.000 0.000 -2.453) 2.453 2.007 ( 0.000 -0.000 -2.303) 2.303 2.036 ( 0.000 0.000 -0.537) 0.537 2.056 ( -0.000 0.000 -1.534) 1.534 2.063 ( 0.000 -0.000 2.903) 2.903 2.071 ( 0.000 0.000 2.400) 2.400 2.231 ( 0.000 -0.000 -1.707) 1.707 2.243 ( 0.000 0.000 -0.759) 0.759 2.253 ( -0.000 0.000 -0.738) 0.738 2.263 ( -0.000 0.000 -0.315) 0.315 2.695 ( 0.000 0.000 0.149) 0.149 2.701 ( 0.000 0.000 0.090) 0.090 2.728 ( 0.000 0.000 -0.191) 0.191 2.734 ( 0.000 0.000 0.273) 0.273 2.972 ( 0.000 0.000 -5.146) 5.146 2.976 ( 0.000 0.000 -4.979) 4.979 2.977 ( -0.000 0.000 -4.645) 4.645 2.986 ( -0.000 0.000 -4.888) 4.888 3.197 ( -0.000 0.000 4.460) 4.460 3.205 ( 0.000 0.000 4.451) 4.451 3.208 ( -0.000 0.000 4.392) 4.392 3.208 ( 0.000 0.000 4.424) 4.424 3.690 ( -0.000 0.000 -0.863) 0.863 3.691 ( 0.000 0.000 -0.651) 0.651 3.699 ( -0.000 0.000 -0.599) 0.599 3.700 ( 0.000 0.000 -0.382) 0.382 4.469 ( 0.000 0.000 -0.339) 0.339 4.474 ( -0.000 0.000 -0.186) 0.186 4.481 ( 0.000 0.000 0.038) 0.038 4.481 ( -0.000 0.000 -0.033) 0.033 4.703 ( 0.000 -0.088 0.397) 0.407 4.704 ( 0.000 0.088 0.475) 0.483 4.708 ( -0.000 0.000 0.535) 0.535 4.710 ( 0.000 0.000 0.721) 0.721 4.949 ( 0.000 0.000 -0.520) 0.520 4.950 ( -0.000 0.000 -0.434) 0.434 4.950 ( 0.000 -0.000 -0.964) 0.964 4.953 ( 0.000 0.000 -0.977) 0.977 5.021 ( 0.000 0.000 1.259) 1.259 5.022 ( 0.000 0.000 1.876) 1.876 5.022 ( -0.000 -0.000 1.280) 1.280 5.022 ( -0.000 0.000 1.823) 1.823 5.115 ( 0.000 0.000 0.366) 0.366 5.117 ( -0.000 0.000 0.366) 0.366 5.128 ( 0.000 0.000 0.926) 0.926 5.128 ( -0.000 0.000 0.868) 0.868 5.219 ( -0.000 0.000 0.160) 0.160 5.220 ( -0.000 0.000 0.258) 0.258 5.220 ( 0.000 -0.000 0.141) 0.141 5.222 ( 0.000 0.000 0.284) 0.284 5.499 ( -3.044 0.000 1.939) 3.609 5.499 ( 3.044 0.000 1.941) 3.611 5.501 ( -0.000 0.000 1.980) 1.980 5.502 ( 0.000 0.000 1.976) 1.976 7.805 ( 0.000 0.000 0.166) 0.166 7.806 ( 0.000 0.000 0.309) 0.309 7.806 ( 0.000 -0.000 0.396) 0.396 7.809 ( 0.000 0.000 0.340) 0.340 7.902 ( 0.000 0.000 0.913) 0.913 7.903 ( 0.000 0.000 0.960) 0.960 7.920 ( -0.000 0.000 0.347) 0.347 7.929 ( -0.000 0.000 0.789) 0.789 8.056 ( -0.000 -0.000 0.084) 0.084 8.059 ( -0.000 -0.000 0.280) 0.280 8.061 ( 0.000 0.000 0.188) 0.188 8.066 ( 0.000 0.000 0.432) 0.432 ======================= Grid point 42 (17/40) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 0.000 0.000 12.522) 12.522 0.657 ( 0.000 0.000 9.799) 9.799 0.659 ( 0.000 0.000 5.045) 5.045 0.679 ( 0.000 0.000 13.697) 13.697 0.909 ( 0.000 0.000 3.498) 3.498 0.912 ( 0.000 0.000 3.953) 3.953 0.913 ( 0.000 0.000 1.924) 1.924 0.940 ( 0.000 0.000 2.720) 2.720 1.110 ( 0.000 0.000 5.578) 5.578 1.176 ( 0.000 0.000 3.127) 3.127 1.182 ( 0.000 0.000 5.240) 5.240 1.197 ( 0.000 0.000 -4.855) 4.855 1.213 ( 0.000 0.000 -0.611) 0.611 1.258 ( 0.000 0.000 -7.961) 7.961 1.280 ( 0.000 0.000 13.807) 13.807 1.331 ( 0.000 0.000 -4.076) 4.076 1.369 ( 0.000 0.000 -7.017) 7.017 1.465 ( 0.000 0.000 5.268) 5.268 1.476 ( 0.000 0.000 1.142) 1.142 1.489 ( 0.000 0.000 -2.060) 2.060 1.546 ( 0.000 0.000 2.200) 2.200 1.559 ( 0.000 0.000 -0.685) 0.685 1.625 ( 0.000 0.000 5.298) 5.298 1.643 ( 0.000 0.000 -2.857) 2.857 1.657 ( 0.000 0.000 1.498) 1.498 1.666 ( 0.000 0.000 -2.692) 2.692 1.786 ( 0.000 0.000 0.429) 0.429 1.820 ( 0.000 0.000 -0.600) 0.600 1.872 ( 0.000 0.000 3.931) 3.931 1.875 ( 0.000 0.000 -0.564) 0.564 1.907 ( 0.000 0.000 1.884) 1.884 1.960 ( 0.000 0.000 -1.533) 1.533 1.963 ( 0.000 0.000 1.373) 1.373 1.982 ( 0.000 0.000 2.405) 2.405 2.012 ( 0.000 0.000 0.808) 0.808 2.055 ( 0.000 0.000 3.038) 3.038 2.116 ( 0.000 0.000 0.365) 0.365 2.198 ( 0.000 0.000 0.118) 0.118 2.267 ( 0.000 0.000 -0.535) 0.535 2.268 ( 0.000 0.000 -0.398) 0.398 2.655 ( 0.000 0.000 -5.204) 5.204 2.663 ( 0.000 0.000 -2.893) 2.893 2.765 ( 0.000 0.000 -2.390) 2.390 2.768 ( 0.000 0.000 -2.916) 2.916 2.819 ( 0.000 0.000 -0.089) 0.089 2.821 ( 0.000 0.000 -0.106) 0.106 2.877 ( 0.000 0.000 -5.690) 5.690 2.880 ( 0.000 0.000 -6.527) 6.527 3.199 ( 0.000 0.000 2.254) 2.254 3.199 ( 0.000 0.000 1.629) 1.629 3.609 ( 0.000 0.000 7.443) 7.443 3.623 ( 0.000 0.000 7.345) 7.345 3.656 ( 0.000 0.000 0.780) 0.780 3.657 ( 0.000 0.000 0.886) 0.886 3.740 ( 0.000 0.000 -3.895) 3.895 3.742 ( 0.000 0.000 -3.624) 3.624 4.390 ( 0.000 0.000 -3.424) 3.424 4.399 ( 0.000 0.000 -3.313) 3.313 4.648 ( 0.000 0.000 3.356) 3.356 4.650 ( 0.000 0.000 3.502) 3.502 4.688 ( 0.000 0.000 0.106) 0.106 4.688 ( 0.000 0.000 0.146) 0.146 4.733 ( 0.000 0.000 0.573) 0.573 4.734 ( 0.000 0.000 0.584) 0.584 4.882 ( 0.000 0.000 -0.063) 0.063 4.883 ( 0.000 0.000 -0.087) 0.087 4.916 ( 0.000 0.000 -1.805) 1.805 4.926 ( 0.000 0.000 -1.791) 1.791 5.051 ( 0.000 0.000 2.087) 2.087 5.052 ( 0.000 0.000 2.026) 2.026 5.120 ( 0.000 0.000 0.101) 0.101 5.121 ( 0.000 0.000 0.172) 0.172 5.140 ( 0.000 0.000 1.715) 1.715 5.141 ( 0.000 0.000 1.695) 1.695 5.187 ( 0.000 0.000 -0.244) 0.244 5.191 ( 0.000 0.000 -0.245) 0.245 5.192 ( 0.000 0.000 0.514) 0.514 5.193 ( 0.000 0.000 0.531) 0.531 5.207 ( 0.000 0.000 -0.219) 0.219 5.208 ( 0.000 0.000 -0.230) 0.230 5.478 ( 0.000 0.000 4.753) 4.753 5.480 ( 0.000 0.000 4.832) 4.832 5.660 ( 0.000 0.000 1.952) 1.952 5.661 ( 0.000 0.000 1.991) 1.991 7.840 ( 0.000 0.000 1.027) 1.027 7.848 ( 0.000 0.000 1.043) 1.043 7.857 ( 0.000 0.000 0.581) 0.581 7.860 ( 0.000 0.000 0.321) 0.321 7.918 ( 0.000 0.000 1.532) 1.532 7.920 ( 0.000 0.000 0.648) 0.648 7.931 ( 0.000 0.000 1.589) 1.589 7.933 ( 0.000 0.000 0.252) 0.252 8.122 ( 0.000 0.000 -0.809) 0.809 8.126 ( 0.000 0.000 -1.213) 1.213 8.139 ( 0.000 0.000 1.045) 1.045 8.166 ( 0.000 0.000 0.319) 0.319 ======================= Grid point 43 (18/40) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 1.418 0.000 8.368) 8.487 0.680 ( 5.756 0.000 8.647) 10.387 0.724 ( 2.855 0.000 10.137) 10.531 0.779 ( 7.978 0.000 6.882) 10.536 0.919 ( 3.316 0.000 0.979) 3.458 0.974 ( 4.874 0.000 4.464) 6.609 0.995 ( 4.061 0.000 1.776) 4.432 1.020 ( 5.663 0.000 4.684) 7.348 1.134 ( 2.337 0.000 2.267) 3.256 1.179 ( 1.933 0.000 3.087) 3.642 1.194 ( 0.736 0.000 -0.260) 0.781 1.208 ( 1.098 0.000 -5.489) 5.598 1.237 ( 2.321 0.000 2.410) 3.346 1.258 ( -0.084 0.000 -3.560) 3.561 1.311 ( 3.721 0.000 9.802) 10.484 1.340 ( 0.336 0.000 -4.046) 4.060 1.374 ( 0.898 0.000 -1.612) 1.846 1.456 ( -0.309 0.000 3.787) 3.800 1.484 ( -0.421 0.000 1.715) 1.766 1.486 ( 0.260 0.000 -1.189) 1.217 1.554 ( -0.196 0.000 0.015) 0.197 1.556 ( 1.310 0.000 2.943) 3.221 1.634 ( 0.621 0.000 4.462) 4.505 1.646 ( 1.002 0.000 -0.990) 1.409 1.672 ( 1.371 0.000 1.303) 1.892 1.732 ( 3.777 0.000 -2.502) 4.531 1.783 ( -0.185 0.000 0.840) 0.860 1.798 ( -1.863 0.000 -1.001) 2.115 1.868 ( 1.262 0.000 3.533) 3.752 1.897 ( 1.030 0.000 -1.617) 1.917 1.929 ( 1.181 0.000 1.488) 1.900 1.944 ( -1.577 0.000 2.311) 2.798 1.967 ( -1.154 0.000 3.376) 3.568 1.971 ( 1.595 0.000 -1.019) 1.892 2.023 ( 1.216 0.000 0.104) 1.221 2.085 ( 1.963 0.000 1.915) 2.743 2.122 ( 0.856 0.000 0.507) 0.995 2.192 ( -0.307 0.000 -0.117) 0.329 2.258 ( -0.511 0.000 -0.919) 1.052 2.276 ( 0.216 0.000 -0.590) 0.628 2.649 ( -0.326 0.000 -4.630) 4.641 2.670 ( 0.443 0.000 -3.676) 3.702 2.744 ( -1.654 0.000 -2.426) 2.937 2.758 ( -0.966 0.000 -2.628) 2.799 2.847 ( 2.554 0.000 -0.362) 2.579 2.858 ( 2.670 0.000 -0.945) 2.832 2.874 ( -0.157 0.000 -5.308) 5.311 2.880 ( 0.036 0.000 -5.663) 5.663 3.191 ( -0.454 0.000 2.033) 2.083 3.193 ( -0.280 0.000 2.464) 2.479 3.532 ( -5.405 0.000 5.295) 7.566 3.540 ( -5.614 0.000 5.053) 7.553 3.681 ( 0.836 0.000 2.102) 2.262 3.697 ( 1.128 0.000 2.325) 2.584 3.722 ( -1.537 0.000 -3.331) 3.668 3.728 ( -1.281 0.000 -3.424) 3.656 4.395 ( 0.634 0.000 -2.830) 2.900 4.405 ( 0.649 0.000 -2.737) 2.813 4.598 ( -3.180 0.000 1.981) 3.747 4.612 ( -3.080 0.000 1.874) 3.605 4.711 ( 1.299 0.000 1.321) 1.852 4.715 ( 1.130 0.000 1.105) 1.581 4.725 ( -0.516 0.000 0.596) 0.788 4.732 ( -0.282 0.000 0.642) 0.701 4.893 ( 0.987 0.000 -0.280) 1.026 4.895 ( 1.013 0.000 -0.239) 1.040 4.914 ( -0.066 0.000 -1.970) 1.971 4.929 ( 0.240 0.000 -1.531) 1.550 5.046 ( -0.238 0.000 2.155) 2.168 5.054 ( 0.037 0.000 2.081) 2.081 5.114 ( -0.604 0.000 0.288) 0.669 5.116 ( -0.878 0.000 0.099) 0.883 5.128 ( -0.457 0.000 1.517) 1.584 5.150 ( 0.233 0.000 1.639) 1.656 5.155 ( -1.145 0.000 0.742) 1.364 5.167 ( -1.683 0.000 0.741) 1.839 5.192 ( 0.341 0.000 0.367) 0.501 5.203 ( 0.599 0.000 0.603) 0.850 5.222 ( 0.925 0.000 -0.641) 1.125 5.232 ( 0.663 0.000 -0.769) 1.015 5.486 ( 0.841 0.000 4.551) 4.628 5.489 ( 0.828 0.000 4.520) 4.595 5.643 ( -1.480 0.000 2.130) 2.593 5.647 ( -1.393 0.000 2.103) 2.522 7.833 ( -0.598 0.000 0.919) 1.097 7.843 ( -0.543 0.000 0.767) 0.940 7.844 ( -1.028 0.000 0.543) 1.163 7.849 ( -1.031 0.000 0.338) 1.085 7.918 ( 0.025 0.000 1.685) 1.685 7.924 ( 0.370 0.000 0.733) 0.821 7.933 ( 0.188 0.000 1.531) 1.542 7.942 ( 0.507 0.000 0.067) 0.512 8.100 ( -1.802 0.000 -0.525) 1.877 8.106 ( -1.565 0.000 -0.557) 1.661 8.120 ( -1.728 0.000 0.971) 1.981 8.146 ( -1.757 0.000 0.272) 1.778 ======================= Grid point 44 (19/40) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 4.728 0.000 7.241) 8.648 0.794 ( 4.729 0.000 3.962) 6.169 0.796 ( 4.129 0.000 7.075) 8.192 0.882 ( 1.566 0.000 3.782) 4.093 1.010 ( 4.663 0.000 -0.166) 4.666 1.035 ( -0.313 0.000 -0.635) 0.708 1.039 ( -2.449 0.000 3.284) 4.096 1.062 ( 3.392 0.000 5.591) 6.540 1.164 ( 0.155 0.000 -1.032) 1.044 1.216 ( -0.951 0.000 0.467) 1.059 1.216 ( 2.550 0.000 1.143) 2.794 1.267 ( 1.650 0.000 1.695) 2.366 1.275 ( 1.586 0.000 -2.766) 3.188 1.325 ( -1.599 0.000 -2.406) 2.889 1.329 ( 5.111 0.000 1.805) 5.420 1.412 ( 7.073 0.000 1.170) 7.169 1.434 ( -2.418 0.000 4.237) 4.878 1.453 ( 5.427 0.000 1.987) 5.779 1.475 ( 0.466 0.000 1.376) 1.452 1.528 ( 3.779 0.000 4.178) 5.634 1.565 ( 2.208 0.000 1.283) 2.554 1.580 ( 0.183 0.000 3.649) 3.653 1.632 ( -0.757 0.000 1.463) 1.647 1.665 ( 1.112 0.000 2.718) 2.937 1.704 ( 0.556 0.000 3.185) 3.233 1.748 ( -1.995 0.000 -2.520) 3.214 1.781 ( 1.154 0.000 0.375) 1.214 1.786 ( -0.183 0.000 2.763) 2.769 1.909 ( 0.621 0.000 -0.552) 0.831 1.919 ( -0.506 0.000 2.614) 2.663 1.921 ( 1.509 0.000 0.949) 1.783 1.949 ( -0.749 0.000 2.846) 2.943 1.952 ( 2.459 0.000 -0.380) 2.488 2.026 ( 3.148 0.000 -0.882) 3.269 2.040 ( 0.054 0.000 -0.232) 0.238 2.111 ( 0.064 0.000 0.788) 0.791 2.159 ( 2.687 0.000 0.044) 2.687 2.200 ( 1.395 0.000 -0.534) 1.494 2.244 ( -0.879 0.000 -1.401) 1.654 2.273 ( -0.604 0.000 -0.904) 1.087 2.648 ( 0.337 0.000 -4.258) 4.272 2.680 ( 0.593 0.000 -4.334) 4.374 2.704 ( -2.032 0.000 -2.745) 3.415 2.731 ( -1.538 0.000 -3.159) 3.513 2.875 ( 0.322 0.000 -3.814) 3.828 2.885 ( 0.521 0.000 -3.916) 3.951 2.893 ( 1.132 0.000 -1.569) 1.935 2.903 ( 1.130 0.000 -1.193) 1.643 3.203 ( 2.175 0.000 2.644) 3.423 3.208 ( 2.321 0.000 2.940) 3.746 3.410 ( -6.272 0.000 4.364) 7.640 3.415 ( -6.278 0.000 4.178) 7.541 3.680 ( -0.636 0.000 0.927) 1.124 3.688 ( -1.497 0.000 -2.231) 2.687 3.699 ( -0.613 0.000 0.968) 1.145 3.699 ( -1.214 0.000 -2.402) 2.692 4.419 ( 1.754 0.000 -1.505) 2.311 4.429 ( 1.763 0.000 -1.513) 2.323 4.530 ( -3.317 0.000 0.932) 3.446 4.543 ( -3.445 0.000 0.757) 3.527 4.717 ( -0.191 0.000 0.657) 0.684 4.723 ( -0.007 0.000 1.073) 1.073 4.726 ( -0.216 0.000 0.787) 0.816 4.728 ( 0.136 0.000 1.300) 1.307 4.915 ( 0.972 0.000 -0.761) 1.234 4.918 ( 0.474 0.000 -1.756) 1.819 4.918 ( 1.126 0.000 -0.574) 1.264 4.935 ( 0.250 0.000 -1.267) 1.291 5.044 ( 0.137 0.000 2.130) 2.135 5.055 ( 0.167 0.000 2.179) 2.186 5.084 ( -1.736 0.000 1.016) 2.011 5.092 ( -1.401 0.000 1.105) 1.784 5.124 ( 0.095 0.000 1.228) 1.232 5.142 ( -0.715 0.000 0.993) 1.223 5.148 ( 0.019 0.000 1.001) 1.001 5.152 ( -0.040 0.000 1.328) 1.328 5.204 ( 0.766 0.000 0.251) 0.806 5.215 ( 0.590 0.000 0.466) 0.752 5.231 ( 0.020 0.000 -0.389) 0.389 5.234 ( -0.376 0.000 -0.575) 0.687 5.513 ( 1.747 0.000 3.906) 4.279 5.515 ( 1.690 0.000 3.837) 4.193 5.604 ( -2.282 0.000 2.542) 3.416 5.607 ( -2.349 0.000 2.491) 3.424 7.820 ( -0.584 0.000 0.660) 0.881 7.823 ( -0.892 0.000 0.427) 0.989 7.827 ( -0.922 0.000 0.426) 1.016 7.827 ( -0.800 0.000 0.532) 0.961 7.920 ( 0.187 0.000 1.622) 1.633 7.930 ( 0.066 0.000 0.916) 0.919 7.938 ( 0.229 0.000 1.305) 1.325 7.946 ( -0.137 0.000 0.308) 0.337 8.068 ( -1.137 0.000 -0.095) 1.141 8.075 ( -0.989 0.000 0.043) 0.990 8.081 ( -1.780 0.000 0.746) 1.930 8.105 ( -1.970 0.000 0.179) 1.978 ======================= Grid point 45 (20/40) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -1.641 0.000 4.809) 5.081 0.817 ( 1.641 0.000 4.809) 5.081 0.873 ( -1.086 0.000 2.762) 2.968 0.873 ( 1.086 0.000 2.762) 2.968 1.003 ( -0.193 0.000 1.444) 1.457 1.003 ( 0.193 0.000 1.444) 1.457 1.091 ( -1.707 0.000 1.453) 2.241 1.091 ( 1.707 0.000 1.453) 2.241 1.179 ( -1.032 0.000 1.197) 1.581 1.179 ( 1.032 0.000 1.197) 1.581 1.259 ( -0.775 0.000 2.206) 2.338 1.259 ( 0.775 0.000 2.206) 2.338 1.308 ( -1.178 0.000 -1.292) 1.748 1.308 ( 1.178 0.000 -1.292) 1.748 1.381 ( -1.372 0.000 1.621) 2.124 1.381 ( 1.372 0.000 1.621) 2.124 1.485 ( -0.012 0.000 1.540) 1.541 1.485 ( 0.012 0.000 1.540) 1.541 1.554 ( -2.548 0.000 1.905) 3.182 1.554 ( 2.548 0.000 1.905) 3.182 1.603 ( -2.481 0.000 -0.189) 2.488 1.603 ( 2.481 0.000 -0.189) 2.488 1.641 ( -2.088 0.000 4.652) 5.099 1.641 ( 2.088 0.000 4.652) 5.099 1.718 ( -2.984 0.000 2.182) 3.697 1.718 ( 2.984 0.000 2.182) 3.697 1.788 ( -0.082 0.000 2.853) 2.855 1.788 ( 0.082 0.000 2.853) 2.855 1.916 ( -0.006 0.000 1.417) 1.417 1.916 ( 0.006 0.000 1.417) 1.417 1.933 ( -0.069 0.000 1.405) 1.407 1.933 ( 0.069 0.000 1.405) 1.407 2.015 ( -0.956 0.000 -0.895) 1.309 2.015 ( 0.956 0.000 -0.895) 1.309 2.084 ( -1.291 0.000 -0.492) 1.381 2.084 ( 1.291 0.000 -0.492) 1.381 2.214 ( -1.647 0.000 -1.280) 2.086 2.214 ( 1.647 0.000 -1.280) 2.086 2.243 ( -1.907 0.000 -0.644) 2.013 2.243 ( 1.907 0.000 -0.644) 2.013 2.667 ( -1.385 0.000 -3.482) 3.747 2.667 ( 1.385 0.000 -3.482) 3.747 2.700 ( -1.073 0.000 -4.124) 4.261 2.700 ( 1.073 0.000 -4.124) 4.261 2.889 ( -0.741 0.000 -2.465) 2.574 2.889 ( 0.741 0.000 -2.465) 2.574 2.901 ( -0.722 0.000 -2.105) 2.225 2.901 ( 0.722 0.000 -2.105) 2.225 3.285 ( -5.495 0.000 3.408) 6.466 3.285 ( 5.495 0.000 3.408) 6.466 3.292 ( -5.463 0.000 3.363) 6.415 3.292 ( 5.463 0.000 3.363) 6.415 3.671 ( -0.040 0.000 -0.710) 0.711 3.671 ( 0.040 0.000 -0.710) 0.711 3.688 ( -0.080 0.000 -0.795) 0.799 3.688 ( 0.080 0.000 -0.795) 0.799 4.466 ( -2.744 0.000 -0.189) 2.750 4.466 ( 2.744 0.000 -0.189) 2.750 4.477 ( -2.875 0.000 -0.326) 2.894 4.477 ( 2.875 0.000 -0.326) 2.894 4.718 ( -0.174 0.000 0.806) 0.825 4.718 ( 0.174 0.000 0.806) 0.825 4.726 ( -0.049 0.000 1.012) 1.014 4.726 ( 0.049 0.000 1.012) 1.014 4.926 ( -0.005 0.000 -1.276) 1.276 4.926 ( 0.005 0.000 -1.276) 1.276 4.935 ( -0.359 0.000 -0.936) 1.003 4.935 ( 0.359 0.000 -0.936) 1.003 5.055 ( -0.976 0.000 1.790) 2.039 5.055 ( 0.976 0.000 1.790) 2.039 5.066 ( -0.971 0.000 1.927) 2.158 5.066 ( 0.971 0.000 1.927) 2.158 5.130 ( -0.435 0.000 1.020) 1.109 5.130 ( 0.435 0.000 1.020) 1.109 5.150 ( -0.062 0.000 1.103) 1.105 5.150 ( 0.062 0.000 1.103) 1.105 5.221 ( -0.790 0.000 -0.094) 0.795 5.221 ( 0.790 0.000 -0.094) 0.795 5.226 ( -0.411 0.000 0.104) 0.424 5.226 ( 0.411 0.000 0.104) 0.424 5.555 ( -2.320 0.000 3.153) 3.915 5.555 ( 2.320 0.000 3.153) 3.915 5.557 ( -2.385 0.000 3.095) 3.907 5.557 ( 2.385 0.000 3.095) 3.907 7.813 ( -0.008 0.000 0.438) 0.439 7.813 ( 0.008 0.000 0.438) 0.439 7.817 ( -0.032 0.000 0.505) 0.506 7.817 ( 0.032 0.000 0.505) 0.506 7.926 ( -0.277 0.000 1.232) 1.263 7.926 ( 0.277 0.000 1.232) 1.263 7.942 ( -0.030 0.000 0.881) 0.882 7.942 ( 0.030 0.000 0.881) 0.882 8.058 ( -0.130 0.000 0.368) 0.390 8.058 ( 0.130 0.000 0.368) 0.390 8.075 ( -0.671 0.000 0.138) 0.685 8.075 ( 0.671 0.000 0.138) 0.685 ======================= Grid point 49 (21/40) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 0.000 -1.324 9.815) 9.904 0.621 ( 0.000 1.324 9.815) 9.904 0.676 ( 0.000 -0.840 11.580) 11.610 0.676 ( 0.000 0.840 11.580) 11.610 0.894 ( 0.000 -0.197 2.965) 2.972 0.894 ( 0.000 0.197 2.965) 2.972 0.941 ( 0.000 -0.768 2.819) 2.922 0.941 ( 0.000 0.768 2.819) 2.922 1.138 ( 0.000 -1.981 0.667) 2.090 1.138 ( 0.000 1.981 0.667) 2.090 1.206 ( 0.000 -0.646 1.987) 2.089 1.206 ( 0.000 0.646 1.987) 2.089 1.248 ( 0.000 -0.498 -3.781) 3.814 1.248 ( 0.000 0.498 -3.781) 3.814 1.299 ( 0.000 -3.172 -1.979) 3.739 1.299 ( 0.000 3.172 -1.979) 3.739 1.406 ( 0.000 -5.979 10.228) 11.847 1.406 ( 0.000 5.979 10.228) 11.847 1.491 ( 0.000 -1.138 0.075) 1.141 1.491 ( 0.000 1.138 0.075) 1.141 1.531 ( 0.000 -2.246 -0.038) 2.246 1.531 ( 0.000 2.246 -0.038) 2.246 1.636 ( 0.000 -0.650 -0.790) 1.024 1.636 ( 0.000 0.650 -0.790) 1.024 1.669 ( 0.000 -0.151 -0.310) 0.345 1.669 ( 0.000 0.151 -0.310) 0.345 1.792 ( 0.000 -0.984 -2.348) 2.546 1.792 ( 0.000 0.984 -2.348) 2.546 1.871 ( 0.000 -0.069 0.499) 0.504 1.871 ( 0.000 0.069 0.499) 0.504 1.937 ( 0.000 -1.465 1.279) 1.945 1.937 ( 0.000 1.465 1.279) 1.945 1.986 ( 0.000 -0.299 2.030) 2.052 1.986 ( 0.000 0.299 2.030) 2.052 2.030 ( 0.000 -1.858 2.467) 3.089 2.030 ( 0.000 1.858 2.467) 3.089 2.160 ( 0.000 -2.400 0.260) 2.414 2.160 ( 0.000 2.400 0.260) 2.414 2.267 ( 0.000 -0.003 -0.486) 0.486 2.267 ( 0.000 0.003 -0.486) 0.486 2.664 ( 0.000 -0.308 -4.402) 4.413 2.664 ( 0.000 0.308 -4.402) 4.413 2.763 ( 0.000 -0.047 -2.539) 2.539 2.763 ( 0.000 0.047 -2.539) 2.539 2.820 ( 0.000 -0.019 -0.106) 0.108 2.820 ( 0.000 0.019 -0.106) 0.108 2.880 ( 0.000 -0.100 -6.079) 6.080 2.880 ( 0.000 0.100 -6.079) 6.080 3.197 ( 0.000 -0.007 2.114) 2.114 3.197 ( 0.000 0.007 2.114) 2.114 3.616 ( 0.000 -0.328 7.358) 7.365 3.616 ( 0.000 0.328 7.358) 7.365 3.656 ( 0.000 -0.004 0.814) 0.814 3.656 ( 0.000 0.004 0.814) 0.814 3.741 ( 0.000 -0.042 -3.721) 3.721 3.741 ( 0.000 0.042 -3.721) 3.721 4.394 ( 0.000 -0.299 -3.371) 3.385 4.394 ( 0.000 0.299 -3.371) 3.385 4.649 ( 0.000 -0.010 3.436) 3.436 4.649 ( 0.000 0.010 3.436) 3.436 4.688 ( 0.000 -0.000 0.126) 0.126 4.688 ( 0.000 0.000 0.126) 0.126 4.734 ( 0.000 -0.008 0.569) 0.569 4.734 ( 0.000 0.008 0.569) 0.569 4.882 ( 0.000 -0.032 -0.080) 0.086 4.882 ( 0.000 0.032 -0.080) 0.086 4.921 ( 0.000 -0.276 -1.761) 1.783 4.921 ( 0.000 0.276 -1.761) 1.783 5.052 ( 0.000 -0.005 2.045) 2.045 5.052 ( 0.000 0.005 2.045) 2.045 5.120 ( 0.000 -0.005 0.139) 0.139 5.120 ( 0.000 0.005 0.139) 0.139 5.141 ( 0.000 -0.001 1.705) 1.705 5.141 ( 0.000 0.001 1.705) 1.705 5.188 ( 0.000 -0.011 -0.084) 0.085 5.188 ( 0.000 0.011 -0.084) 0.085 5.193 ( 0.000 -0.003 0.359) 0.359 5.193 ( 0.000 0.003 0.359) 0.359 5.208 ( 0.000 -0.001 -0.219) 0.219 5.208 ( 0.000 0.001 -0.219) 0.219 5.479 ( 0.000 -0.082 4.800) 4.800 5.479 ( 0.000 0.082 4.800) 4.800 5.661 ( 0.000 -0.025 1.956) 1.956 5.661 ( 0.000 0.025 1.956) 1.956 7.844 ( 0.000 -0.257 0.960) 0.994 7.844 ( 0.000 0.257 0.960) 0.994 7.859 ( 0.000 -0.096 0.510) 0.519 7.859 ( 0.000 0.096 0.510) 0.519 7.918 ( 0.000 -0.027 1.211) 1.211 7.918 ( 0.000 0.027 1.211) 1.211 7.933 ( 0.000 -0.031 0.791) 0.792 7.933 ( 0.000 0.031 0.791) 0.792 8.118 ( 0.000 -0.210 -0.401) 0.452 8.118 ( 0.000 0.210 -0.401) 0.452 8.157 ( 0.000 -0.749 0.221) 0.781 8.157 ( 0.000 0.749 0.221) 0.781 ======================= Grid point 51 (22/40) ======================= q-point: ( 0.17 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 2.016 0.000 9.442) 9.654 0.691 ( 3.244 0.000 9.910) 10.428 0.720 ( 6.107 0.000 7.343) 9.551 0.751 ( 6.519 0.000 7.346) 9.822 0.931 ( 3.456 0.000 2.283) 4.142 0.955 ( 3.146 0.000 3.168) 4.465 1.019 ( 5.432 0.000 3.131) 6.270 1.021 ( 7.359 -0.000 3.171) 8.013 1.154 ( 0.794 -0.000 -1.070) 1.332 1.156 ( 2.371 0.000 -1.394) 2.750 1.204 ( 3.150 0.000 2.298) 3.899 1.227 ( 0.157 0.000 -3.145) 3.149 1.243 ( 0.215 0.000 2.142) 2.153 1.266 ( 0.624 0.000 -2.674) 2.746 1.298 ( -0.043 0.000 1.428) 1.429 1.315 ( 1.832 0.000 -3.315) 3.788 1.381 ( 0.153 0.000 10.809) 10.810 1.438 ( 0.916 0.000 5.708) 5.781 1.508 ( 1.588 0.000 -1.624) 2.272 1.512 ( 1.304 -0.000 -0.610) 1.440 1.523 ( 0.582 0.000 3.873) 3.916 1.539 ( 0.120 0.000 1.247) 1.252 1.630 ( 0.437 -0.000 2.680) 2.715 1.646 ( 1.096 0.000 0.259) 1.126 1.683 ( 0.513 0.000 0.375) 0.635 1.716 ( 2.242 0.000 -2.829) 3.610 1.788 ( 0.180 0.000 -1.465) 1.476 1.801 ( 0.682 0.000 -0.970) 1.186 1.866 ( -0.050 0.000 1.051) 1.052 1.883 ( 0.227 0.000 1.107) 1.130 1.928 ( 0.847 -0.000 0.249) 0.883 1.936 ( -0.232 0.000 1.144) 1.167 1.971 ( -0.532 0.000 1.488) 1.580 1.994 ( -0.326 0.000 1.612) 1.644 2.053 ( 2.098 -0.000 0.771) 2.235 2.055 ( 1.944 0.000 2.901) 3.492 2.147 ( -0.268 -0.000 -0.047) 0.272 2.171 ( 0.676 0.000 0.563) 0.879 2.261 ( -0.317 0.000 -0.974) 1.024 2.274 ( 0.137 0.000 -0.643) 0.658 2.660 ( -0.196 -0.000 -4.337) 4.341 2.663 ( -0.143 0.000 -4.474) 4.477 2.749 ( -1.284 0.000 -2.593) 2.894 2.750 ( -1.013 -0.000 -2.257) 2.474 2.847 ( 2.518 0.000 -0.457) 2.559 2.857 ( 2.529 0.000 -1.184) 2.792 2.878 ( -0.035 -0.000 -5.166) 5.166 2.881 ( 0.006 0.000 -5.486) 5.486 3.190 ( -0.347 0.000 2.303) 2.329 3.191 ( -0.295 -0.000 2.441) 2.459 3.533 ( -5.473 0.000 5.140) 7.508 3.539 ( -5.566 0.000 5.163) 7.592 3.682 ( 0.892 0.000 2.047) 2.233 3.694 ( 1.011 0.000 2.198) 2.419 3.723 ( -1.469 0.000 -3.193) 3.515 3.728 ( -1.266 0.000 -3.366) 3.596 4.398 ( 0.539 0.000 -2.807) 2.859 4.403 ( 0.743 -0.000 -2.763) 2.861 4.598 ( -3.175 0.000 1.994) 3.749 4.612 ( -3.078 0.000 1.866) 3.599 4.712 ( 1.343 0.000 1.375) 1.922 4.714 ( 0.995 0.000 1.051) 1.447 4.726 ( -0.452 0.000 0.586) 0.740 4.732 ( -0.255 0.000 0.648) 0.696 4.893 ( 0.959 0.000 -0.328) 1.013 4.894 ( 1.020 0.000 -0.219) 1.043 4.915 ( -0.122 0.000 -1.939) 1.943 4.928 ( 0.325 0.000 -1.510) 1.545 5.046 ( -0.242 0.000 2.144) 2.157 5.054 ( 0.034 0.000 2.077) 2.077 5.114 ( -0.599 0.000 0.289) 0.665 5.116 ( -0.889 0.000 0.104) 0.895 5.128 ( -0.457 0.000 1.516) 1.583 5.150 ( 0.228 0.000 1.632) 1.647 5.156 ( -1.116 0.000 0.749) 1.344 5.166 ( -1.684 0.000 0.746) 1.842 5.192 ( 0.337 0.000 0.367) 0.498 5.203 ( 0.594 0.000 0.596) 0.842 5.222 ( 0.923 0.000 -0.631) 1.118 5.232 ( 0.664 0.000 -0.769) 1.017 5.486 ( 0.820 0.000 4.605) 4.678 5.488 ( 0.851 0.000 4.480) 4.560 5.644 ( -1.487 0.000 2.116) 2.587 5.647 ( -1.395 0.000 2.098) 2.519 7.836 ( -0.707 0.000 0.749) 1.030 7.837 ( -0.655 -0.000 0.748) 0.994 7.848 ( -0.836 -0.000 0.642) 1.054 7.848 ( -1.015 0.000 0.409) 1.094 7.916 ( 0.065 0.000 1.417) 1.419 7.924 ( 0.193 0.000 1.483) 1.495 7.937 ( 0.524 0.000 0.593) 0.791 7.941 ( 0.317 0.000 0.512) 0.602 8.098 ( -1.579 0.000 0.017) 1.579 8.099 ( -1.603 0.000 -0.262) 1.624 8.137 ( -1.798 -0.718 0.251) 1.952 8.137 ( -1.789 0.718 0.281) 1.948 ======================= Grid point 53 (23/40) ======================= q-point: ( 0.33 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 3.803 0.000 7.381) 8.303 0.768 ( 4.419 0.000 7.642) 8.827 0.847 ( 5.391 0.000 2.282) 5.855 0.861 ( 3.064 -0.000 4.165) 5.171 0.984 ( -0.335 0.000 2.061) 2.088 0.997 ( 3.037 0.000 1.401) 3.344 1.079 ( 1.447 0.000 1.755) 2.274 1.100 ( -1.248 0.000 0.604) 1.387 1.175 ( 0.127 0.000 -2.385) 2.389 1.200 ( 0.350 0.000 0.636) 0.726 1.239 ( -1.497 -0.000 -0.368) 1.541 1.259 ( 3.869 0.000 -1.245) 4.064 1.283 ( 3.564 0.000 5.406) 6.475 1.297 ( 1.819 0.000 2.591) 3.166 1.340 ( 3.060 0.000 3.119) 4.369 1.352 ( 0.332 0.000 -2.832) 2.852 1.441 ( 5.689 0.000 5.223) 7.723 1.465 ( 2.923 0.000 1.494) 3.283 1.527 ( -0.210 0.000 2.086) 2.096 1.532 ( 0.853 -0.000 -0.020) 0.853 1.546 ( 1.176 0.000 5.941) 6.057 1.557 ( 2.443 0.000 -0.117) 2.446 1.652 ( -0.753 0.000 3.691) 3.767 1.681 ( 4.130 0.000 4.637) 6.210 1.688 ( 0.621 -0.000 0.068) 0.624 1.720 ( -0.996 0.000 -4.216) 4.332 1.799 ( 0.530 0.000 0.960) 1.097 1.813 ( -0.437 -0.000 2.495) 2.533 1.846 ( -1.266 0.000 1.160) 1.717 1.891 ( -0.386 0.000 3.372) 3.394 1.948 ( 0.690 0.000 -0.314) 0.758 1.956 ( 0.878 -0.000 0.871) 1.236 1.978 ( 2.025 -0.000 -1.304) 2.408 2.004 ( 1.802 0.000 0.450) 1.858 2.088 ( 0.933 -0.000 1.036) 1.395 2.090 ( 0.902 0.000 0.125) 0.911 2.162 ( 1.747 0.000 -0.556) 1.833 2.194 ( 1.660 0.000 0.320) 1.690 2.250 ( -0.848 0.000 -1.477) 1.703 2.270 ( -0.574 0.000 -0.894) 1.062 2.660 ( 0.312 -0.000 -4.197) 4.209 2.661 ( 0.062 0.000 -4.477) 4.477 2.717 ( -1.762 0.000 -2.954) 3.439 2.725 ( -1.339 0.000 -2.992) 3.278 2.877 ( 0.358 -0.000 -3.697) 3.715 2.881 ( 0.530 0.000 -3.868) 3.904 2.897 ( 1.312 -0.000 -1.444) 1.951 2.901 ( 0.856 0.000 -1.536) 1.759 3.203 ( 2.185 0.000 2.792) 3.545 3.207 ( 2.402 0.000 2.903) 3.768 3.410 ( -6.291 0.000 4.308) 7.625 3.415 ( -6.273 0.000 4.219) 7.560 3.681 ( -0.691 0.000 0.190) 0.717 3.692 ( -1.309 0.000 -1.463) 1.963 3.693 ( -0.816 0.000 -0.102) 0.823 3.700 ( -1.134 0.000 -1.368) 1.777 4.420 ( 1.701 0.000 -1.494) 2.264 4.428 ( 1.811 0.000 -1.522) 2.366 4.530 ( -3.306 0.000 0.939) 3.437 4.543 ( -3.449 0.000 0.749) 3.530 4.716 ( -0.174 0.000 0.708) 0.729 4.723 ( -0.130 0.000 1.034) 1.043 4.725 ( -0.030 0.000 0.931) 0.931 4.730 ( 0.058 0.000 1.142) 1.143 4.914 ( 0.918 0.000 -0.981) 1.344 4.918 ( 1.119 0.000 -0.553) 1.248 4.919 ( 0.523 0.000 -1.558) 1.643 4.935 ( 0.262 0.000 -1.264) 1.291 5.045 ( 0.139 0.000 2.124) 2.128 5.055 ( 0.159 0.000 2.181) 2.187 5.084 ( -1.730 0.000 0.991) 1.994 5.092 ( -1.404 0.000 1.137) 1.807 5.124 ( 0.094 0.000 1.228) 1.231 5.142 ( -0.740 0.000 1.001) 1.245 5.148 ( 0.047 0.000 0.992) 0.994 5.152 ( -0.035 0.000 1.328) 1.329 5.204 ( 0.766 0.000 0.250) 0.806 5.215 ( 0.586 0.000 0.460) 0.745 5.231 ( 0.028 0.000 -0.379) 0.380 5.234 ( -0.380 0.000 -0.578) 0.691 5.513 ( 1.739 0.000 3.934) 4.301 5.514 ( 1.707 0.000 3.817) 4.181 5.604 ( -2.284 0.000 2.539) 3.415 5.607 ( -2.358 0.000 2.490) 3.429 7.820 ( -0.735 0.000 0.481) 0.878 7.823 ( -0.630 0.000 0.533) 0.825 7.825 ( -0.995 0.000 0.460) 1.096 7.829 ( -0.872 0.000 0.579) 1.047 7.921 ( 0.364 0.000 1.436) 1.481 7.926 ( 0.027 0.000 1.380) 1.380 7.941 ( -0.334 0.000 0.579) 0.669 7.946 ( 0.329 0.000 0.748) 0.817 8.068 ( -1.069 -0.000 0.047) 1.070 8.069 ( -0.966 0.000 0.285) 1.007 8.095 ( -2.001 -0.000 0.199) 2.011 8.097 ( -1.829 0.000 0.349) 1.862 ======================= Grid point 55 (24/40) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -0.000 0.000 4.920) 4.920 0.834 ( -0.000 0.000 4.324) 4.324 0.873 ( 0.000 0.000 4.716) 4.716 0.903 ( 0.000 0.000 2.649) 2.649 0.982 ( -0.000 0.000 -0.674) 0.674 1.054 ( 0.000 0.000 1.401) 1.401 1.069 ( -0.000 0.000 1.916) 1.916 1.079 ( 0.000 0.000 -1.719) 1.719 1.149 ( 0.000 0.000 1.284) 1.284 1.209 ( 0.000 -0.000 5.374) 5.374 1.227 ( -0.000 0.000 -2.334) 2.334 1.300 ( 0.000 0.000 0.594) 0.594 1.334 ( 0.000 -0.000 -4.085) 4.085 1.335 ( -0.000 0.000 3.422) 3.422 1.340 ( 0.000 0.000 4.293) 4.293 1.347 ( -0.000 -0.000 5.233) 5.233 1.476 ( 0.000 -0.000 1.669) 1.669 1.504 ( 0.000 0.000 -0.659) 0.659 1.545 ( 0.000 0.000 3.996) 3.996 1.559 ( -0.000 0.000 1.992) 1.992 1.573 ( -0.000 0.000 4.755) 4.755 1.593 ( 0.000 0.000 0.186) 0.186 1.640 ( 0.000 -0.000 -1.883) 1.883 1.686 ( 0.000 0.000 -5.366) 5.366 1.714 ( -0.000 0.000 6.079) 6.079 1.773 ( -0.000 0.000 3.143) 3.143 1.775 ( 0.000 0.000 4.856) 4.856 1.799 ( 0.000 -0.000 1.980) 1.980 1.841 ( 0.000 -0.000 1.251) 1.251 1.863 ( -0.000 0.000 6.148) 6.148 1.960 ( 0.000 0.000 -0.508) 0.508 1.964 ( 0.000 0.000 0.388) 0.388 2.012 ( -0.000 -0.000 -1.953) 1.953 2.033 ( 0.000 0.000 0.298) 0.298 2.090 ( 0.000 -0.000 -0.187) 0.187 2.093 ( 0.000 0.000 -0.494) 0.494 2.197 ( 0.000 0.000 -1.222) 1.222 2.229 ( 0.000 0.000 -0.467) 0.467 2.229 ( 0.000 0.000 -1.383) 1.383 2.252 ( -0.000 0.000 -0.588) 0.588 2.665 ( 0.000 0.000 -4.139) 4.139 2.673 ( -0.000 0.000 -3.045) 3.045 2.688 ( 0.000 0.000 -4.331) 4.331 2.707 ( 0.000 0.000 -3.818) 3.818 2.888 ( -0.000 -0.000 -2.320) 2.320 2.893 ( -0.000 0.000 -2.332) 2.332 2.899 ( 0.000 -0.000 -2.044) 2.044 2.902 ( 0.000 0.000 -2.453) 2.453 3.285 ( -0.000 0.000 3.634) 3.634 3.287 ( 0.000 0.000 3.224) 3.224 3.291 ( -0.000 0.000 3.304) 3.304 3.292 ( 0.000 0.000 3.423) 3.423 3.671 ( 0.000 0.000 -0.751) 0.751 3.677 ( -0.000 0.000 -0.636) 0.636 3.682 ( 0.000 0.000 -0.888) 0.888 3.687 ( -0.000 0.000 -0.740) 0.740 4.463 ( 0.000 0.000 -0.160) 0.160 4.470 ( -0.000 0.000 -0.215) 0.215 4.477 ( 0.000 0.000 -0.332) 0.332 4.477 ( -0.000 0.000 -0.321) 0.321 4.716 ( 0.000 0.000 0.812) 0.812 4.721 ( 0.000 0.000 1.046) 1.046 4.722 ( -0.000 0.000 0.740) 0.740 4.730 ( -0.000 0.000 1.038) 1.038 4.925 ( 0.000 0.000 -1.271) 1.271 4.927 ( -0.000 0.000 -1.305) 1.305 4.933 ( 0.000 0.000 -0.927) 0.927 4.935 ( -0.000 0.000 -0.922) 0.922 5.055 ( 0.000 0.000 1.787) 1.787 5.056 ( -0.000 0.000 1.765) 1.765 5.066 ( 0.000 0.000 1.926) 1.926 5.066 ( -0.000 0.000 1.957) 1.957 5.130 ( 0.000 0.000 1.034) 1.034 5.131 ( -0.000 0.000 1.006) 1.006 5.150 ( -0.000 0.000 1.069) 1.069 5.151 ( 0.000 0.000 1.138) 1.138 5.220 ( -0.000 0.000 -0.072) 0.072 5.221 ( 0.000 0.000 -0.118) 0.118 5.225 ( -0.000 0.000 0.100) 0.100 5.227 ( 0.000 0.000 0.113) 0.113 5.555 ( -0.000 0.000 3.139) 3.139 5.556 ( 0.000 0.000 3.192) 3.192 5.557 ( -0.000 0.000 3.095) 3.095 5.558 ( 0.000 0.000 3.075) 3.075 7.812 ( 0.000 0.000 0.428) 0.428 7.814 ( 0.000 0.000 0.449) 0.449 7.817 ( 0.000 0.000 0.548) 0.548 7.818 ( -0.000 0.000 0.470) 0.470 7.926 ( 0.000 0.000 1.187) 1.187 7.929 ( 0.000 0.000 1.367) 1.367 7.932 ( -0.000 0.000 0.703) 0.703 7.950 ( 0.000 0.000 1.025) 1.025 8.058 ( -0.000 0.000 0.090) 0.090 8.065 ( -0.000 0.000 0.092) 0.092 8.066 ( 0.000 -0.000 0.391) 0.391 8.075 ( 0.000 0.000 0.370) 0.370 ======================= Grid point 63 (25/40) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.000 0.000 7.052) 7.052 0.815 ( 0.000 0.000 6.425) 6.425 0.820 ( 0.000 0.000 5.183) 5.183 0.880 ( 0.000 0.000 4.410) 4.410 0.954 ( 0.000 0.000 2.062) 2.062 0.997 ( 0.000 0.000 2.731) 2.731 0.997 ( 0.000 0.000 3.586) 3.586 1.016 ( 0.000 0.000 5.555) 5.555 1.076 ( 0.000 0.000 -5.224) 5.224 1.080 ( 0.000 0.000 -3.394) 3.394 1.096 ( 0.000 0.000 -6.351) 6.351 1.135 ( 0.000 0.000 -0.430) 0.430 1.189 ( 0.000 0.000 -0.939) 0.939 1.201 ( 0.000 0.000 -5.390) 5.390 1.260 ( 0.000 0.000 -1.335) 1.335 1.373 ( 0.000 0.000 7.380) 7.380 1.465 ( 0.000 0.000 -3.583) 3.583 1.470 ( 0.000 0.000 -0.015) 0.015 1.522 ( 0.000 0.000 -2.472) 2.472 1.522 ( 0.000 0.000 2.524) 2.524 1.541 ( 0.000 0.000 -1.379) 1.379 1.567 ( 0.000 0.000 0.381) 0.381 1.625 ( 0.000 0.000 -1.057) 1.057 1.657 ( 0.000 0.000 -0.666) 0.666 1.677 ( 0.000 0.000 5.182) 5.182 1.692 ( 0.000 0.000 -0.982) 0.982 1.824 ( 0.000 0.000 2.578) 2.578 1.865 ( 0.000 0.000 -0.680) 0.680 1.867 ( 0.000 0.000 2.246) 2.246 1.875 ( 0.000 0.000 0.694) 0.694 1.955 ( 0.000 0.000 6.250) 6.250 2.019 ( 0.000 0.000 3.128) 3.128 2.029 ( 0.000 0.000 2.210) 2.210 2.048 ( 0.000 0.000 5.947) 5.947 2.077 ( 0.000 0.000 7.638) 7.638 2.153 ( 0.000 0.000 5.017) 5.017 2.173 ( 0.000 0.000 5.329) 5.329 2.190 ( 0.000 0.000 -1.058) 1.058 2.242 ( 0.000 0.000 -1.567) 1.567 2.252 ( 0.000 0.000 -0.357) 0.357 2.515 ( 0.000 0.000 -7.623) 7.623 2.541 ( 0.000 0.000 -8.420) 8.420 2.657 ( 0.000 0.000 -7.352) 7.352 2.673 ( 0.000 0.000 -5.928) 5.928 2.791 ( 0.000 0.000 -2.070) 2.070 2.795 ( 0.000 0.000 -2.276) 2.276 2.820 ( 0.000 0.000 0.104) 0.104 2.821 ( 0.000 0.000 0.045) 0.045 3.235 ( 0.000 0.000 1.546) 1.546 3.241 ( 0.000 0.000 1.494) 1.494 3.669 ( 0.000 0.000 0.514) 0.514 3.669 ( 0.000 0.000 0.483) 0.483 3.676 ( 0.000 0.000 -2.048) 2.048 3.679 ( 0.000 0.000 -2.176) 2.176 3.748 ( 0.000 0.000 4.977) 4.977 3.753 ( 0.000 0.000 4.667) 4.667 4.323 ( 0.000 0.000 -2.622) 2.622 4.331 ( 0.000 0.000 -2.858) 2.858 4.689 ( 0.000 0.000 0.180) 0.180 4.689 ( 0.000 0.000 0.123) 0.123 4.721 ( 0.000 0.000 3.198) 3.198 4.723 ( 0.000 0.000 3.167) 3.167 4.744 ( 0.000 0.000 0.406) 0.406 4.745 ( 0.000 0.000 0.387) 0.387 4.866 ( 0.000 0.000 -2.720) 2.720 4.874 ( 0.000 0.000 -2.922) 2.922 4.881 ( 0.000 0.000 -0.041) 0.041 4.881 ( 0.000 0.000 -0.068) 0.068 5.089 ( 0.000 0.000 1.324) 1.324 5.089 ( 0.000 0.000 1.337) 1.337 5.123 ( 0.000 0.000 0.137) 0.137 5.124 ( 0.000 0.000 0.117) 0.117 5.172 ( 0.000 0.000 1.137) 1.137 5.172 ( 0.000 0.000 1.138) 1.138 5.188 ( 0.000 0.000 0.080) 0.080 5.190 ( 0.000 0.000 0.005) 0.005 5.200 ( 0.000 0.000 0.207) 0.207 5.201 ( 0.000 0.000 0.202) 0.202 5.208 ( 0.000 0.000 0.264) 0.264 5.208 ( 0.000 0.000 0.229) 0.229 5.565 ( 0.000 0.000 3.234) 3.234 5.568 ( 0.000 0.000 3.163) 3.163 5.700 ( 0.000 0.000 1.593) 1.593 5.701 ( 0.000 0.000 1.560) 1.560 7.859 ( 0.000 0.000 0.694) 0.694 7.864 ( 0.000 0.000 0.473) 0.473 7.865 ( 0.000 0.000 0.104) 0.104 7.865 ( 0.000 0.000 0.156) 0.156 7.931 ( 0.000 0.000 0.326) 0.326 7.937 ( 0.000 0.000 0.041) 0.041 7.953 ( 0.000 0.000 1.489) 1.489 7.962 ( 0.000 0.000 1.126) 1.126 8.107 ( 0.000 0.000 -0.528) 0.528 8.107 ( 0.000 0.000 -0.475) 0.475 8.157 ( 0.000 0.000 0.652) 0.652 8.170 ( 0.000 0.000 0.055) 0.055 ======================= Grid point 64 (26/40) ======================= q-point: ( 0.17 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 0.460 0.000 5.674) 5.693 0.828 ( 1.689 0.000 5.041) 5.317 0.882 ( -0.374 0.000 1.598) 1.641 0.884 ( 3.527 0.000 2.453) 4.296 0.963 ( 2.419 0.000 3.145) 3.967 1.044 ( 1.503 0.000 3.043) 3.394 1.051 ( 2.244 0.000 0.690) 2.347 1.098 ( 3.079 0.000 -0.258) 3.090 1.108 ( 5.627 0.000 1.913) 5.943 1.114 ( 4.462 0.000 -1.698) 4.774 1.160 ( 3.331 0.000 0.374) 3.352 1.165 ( 3.554 0.000 -0.210) 3.560 1.168 ( 4.265 0.000 -3.527) 5.534 1.263 ( 3.283 0.000 -3.327) 4.674 1.271 ( 1.255 0.000 -2.028) 2.385 1.376 ( 1.340 0.000 6.010) 6.158 1.443 ( -1.421 0.000 0.160) 1.430 1.453 ( -0.933 0.000 -2.997) 3.139 1.523 ( -0.032 0.000 1.648) 1.649 1.533 ( 1.366 0.000 -0.408) 1.426 1.553 ( 0.768 0.000 -1.082) 1.327 1.573 ( 0.268 0.000 -0.091) 0.283 1.661 ( 0.351 0.000 -0.476) 0.591 1.675 ( 3.714 0.000 -1.488) 4.000 1.715 ( 2.090 0.000 -0.492) 2.147 1.731 ( 4.289 0.000 2.758) 5.099 1.824 ( -1.989 0.000 2.916) 3.530 1.841 ( 0.015 0.000 2.638) 2.638 1.878 ( 1.253 0.000 -0.098) 1.257 1.907 ( 2.730 0.000 1.654) 3.192 1.951 ( -0.138 0.000 5.716) 5.718 2.017 ( -0.308 0.000 3.693) 3.706 2.034 ( -0.266 0.000 3.062) 3.073 2.046 ( -0.111 0.000 5.556) 5.557 2.073 ( 0.161 0.000 5.501) 5.503 2.150 ( -0.421 0.000 4.427) 4.447 2.170 ( -0.202 0.000 2.834) 2.842 2.190 ( 0.230 0.000 1.196) 1.218 2.227 ( -0.645 0.000 -1.682) 1.801 2.262 ( 0.250 0.000 -0.013) 0.250 2.511 ( -0.253 0.000 -7.691) 7.695 2.539 ( -0.240 0.000 -8.558) 8.561 2.641 ( -1.504 0.000 -6.963) 7.123 2.656 ( -1.534 0.000 -6.401) 6.582 2.802 ( 1.044 0.000 -1.669) 1.968 2.807 ( 1.143 0.000 -1.823) 2.152 2.846 ( 2.164 0.000 0.116) 2.167 2.852 ( 2.552 0.000 -0.014) 2.553 3.231 ( -0.168 0.000 1.605) 1.613 3.237 ( -0.098 0.000 1.498) 1.502 3.605 ( -5.163 0.000 1.868) 5.491 3.609 ( -5.218 0.000 1.695) 5.487 3.666 ( -0.849 0.000 -1.831) 2.019 3.669 ( -0.763 0.000 -1.993) 2.134 3.740 ( -1.058 0.000 3.009) 3.190 3.753 ( -0.839 0.000 2.517) 2.653 4.342 ( 1.835 0.000 -1.973) 2.694 4.350 ( 1.804 0.000 -2.224) 2.864 4.629 ( -3.869 0.000 0.982) 3.992 4.637 ( -3.758 0.000 0.588) 3.804 4.737 ( -0.423 0.000 0.525) 0.674 4.743 ( -0.212 0.000 0.339) 0.400 4.745 ( 0.802 0.000 1.814) 1.983 4.753 ( 1.132 0.000 2.221) 2.493 4.865 ( 0.329 0.000 -2.385) 2.408 4.884 ( 0.754 0.000 -2.473) 2.585 4.888 ( 0.658 0.000 -0.156) 0.676 4.890 ( 0.746 0.000 -0.195) 0.771 5.086 ( -0.169 0.000 1.428) 1.438 5.090 ( 0.012 0.000 1.214) 1.214 5.119 ( -0.315 0.000 0.220) 0.384 5.121 ( -0.465 0.000 0.229) 0.518 5.159 ( -0.532 0.000 1.276) 1.382 5.173 ( -0.508 0.000 0.855) 0.994 5.178 ( -0.077 0.000 0.812) 0.816 5.186 ( -0.939 0.000 0.785) 1.224 5.198 ( 0.317 0.000 0.299) 0.435 5.211 ( 0.674 0.000 -0.379) 0.774 5.211 ( 0.519 0.000 0.143) 0.538 5.219 ( 0.316 0.000 -0.434) 0.537 5.570 ( 0.525 0.000 3.136) 3.179 5.573 ( 0.474 0.000 3.072) 3.108 5.687 ( -1.178 0.000 1.737) 2.098 5.689 ( -1.144 0.000 1.642) 2.001 7.850 ( -0.758 0.000 0.651) 0.999 7.852 ( -1.028 0.000 0.213) 1.050 7.855 ( -0.954 0.000 0.136) 0.963 7.855 ( -0.762 0.000 0.400) 0.861 7.937 ( 0.505 0.000 0.405) 0.647 7.943 ( 0.477 0.000 0.004) 0.477 7.953 ( 0.024 0.000 1.462) 1.462 7.963 ( 0.051 0.000 1.072) 1.073 8.091 ( -1.245 0.000 -0.247) 1.269 8.095 ( -1.105 0.000 -0.394) 1.173 8.137 ( -1.829 0.000 0.624) 1.932 8.149 ( -1.836 0.000 0.023) 1.836 ======================= Grid point 65 (27/40) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 1.397 0.000 2.143) 2.558 0.854 ( 0.502 0.000 1.740) 1.810 0.882 ( 0.639 0.000 -0.343) 0.725 0.923 ( 0.141 0.000 -0.576) 0.593 1.027 ( 2.805 0.000 2.540) 3.784 1.073 ( -0.158 0.000 1.494) 1.503 1.086 ( 2.646 0.000 5.533) 6.133 1.110 ( 2.337 0.000 -0.564) 2.404 1.174 ( 0.577 0.000 2.123) 2.200 1.188 ( 1.500 0.000 -0.985) 1.795 1.232 ( 2.220 0.000 -1.082) 2.470 1.240 ( 1.770 0.000 0.392) 1.812 1.297 ( 5.054 0.000 3.641) 6.229 1.311 ( 2.092 0.000 -1.013) 2.324 1.344 ( 3.344 0.000 -1.287) 3.583 1.431 ( -1.252 0.000 -2.629) 2.912 1.436 ( 2.785 0.000 0.291) 2.800 1.480 ( 5.856 0.000 2.758) 6.474 1.518 ( -0.591 0.000 1.502) 1.614 1.568 ( 1.937 0.000 -2.119) 2.871 1.572 ( -0.288 0.000 -1.650) 1.675 1.599 ( 4.532 0.000 1.616) 4.812 1.660 ( -0.985 0.000 -0.892) 1.329 1.739 ( 2.112 0.000 -0.585) 2.191 1.758 ( -0.619 0.000 1.161) 1.316 1.762 ( -0.751 0.000 2.928) 3.023 1.825 ( 4.346 0.000 2.316) 4.925 1.863 ( 0.992 0.000 3.608) 3.742 1.916 ( 2.605 0.000 0.830) 2.735 1.940 ( 1.040 0.000 3.281) 3.442 1.985 ( 2.744 0.000 2.630) 3.801 2.007 ( -0.519 0.000 5.008) 5.035 2.025 ( -0.378 0.000 3.584) 3.604 2.049 ( 0.567 0.000 4.537) 4.572 2.064 ( -1.756 0.000 2.261) 2.862 2.128 ( -1.896 0.000 1.985) 2.745 2.176 ( 0.961 0.000 1.317) 1.630 2.206 ( 1.377 0.000 1.800) 2.266 2.220 ( -0.310 0.000 -0.459) 0.554 2.260 ( -0.406 0.000 0.421) 0.585 2.515 ( 0.844 0.000 -7.600) 7.647 2.536 ( 0.299 0.000 -8.671) 8.676 2.599 ( -2.485 0.000 -6.577) 7.031 2.615 ( -2.354 0.000 -7.221) 7.595 2.832 ( 1.821 0.000 -0.716) 1.957 2.840 ( 2.002 0.000 -0.931) 2.208 2.883 ( 0.787 0.000 0.263) 0.830 2.896 ( 0.976 0.000 -0.032) 0.977 3.249 ( 2.514 0.000 1.656) 3.011 3.256 ( 2.490 0.000 1.476) 2.895 3.479 ( -6.814 0.000 2.138) 7.142 3.481 ( -6.820 0.000 2.047) 7.121 3.651 ( -0.347 0.000 -1.198) 1.247 3.657 ( -0.119 0.000 -1.465) 1.470 3.702 ( -2.320 0.000 1.098) 2.567 3.717 ( -2.374 0.000 0.601) 2.449 4.393 ( 3.059 0.000 -0.856) 3.176 4.400 ( 2.980 0.000 -1.117) 3.182 4.546 ( -4.151 0.000 0.541) 4.187 4.553 ( -4.243 0.000 0.204) 4.248 4.731 ( -0.088 0.000 0.636) 0.642 4.740 ( -0.038 0.000 0.399) 0.401 4.747 ( -0.414 0.000 1.147) 1.219 4.757 ( -0.487 0.000 1.170) 1.267 4.883 ( 1.256 0.000 -1.278) 1.792 4.902 ( 0.881 0.000 -1.616) 1.841 4.902 ( 0.554 0.000 -0.398) 0.682 4.907 ( 0.742 0.000 -0.483) 0.886 5.083 ( -0.005 0.000 1.402) 1.402 5.090 ( 0.051 0.000 1.076) 1.077 5.105 ( -0.950 0.000 0.766) 1.221 5.109 ( -0.690 0.000 0.466) 0.833 5.153 ( -0.036 0.000 1.326) 1.327 5.167 ( -0.574 0.000 1.213) 1.342 5.171 ( -0.090 0.000 1.025) 1.029 5.175 ( -0.180 0.000 0.701) 0.724 5.207 ( 0.474 0.000 0.126) 0.491 5.220 ( 0.320 0.000 -0.043) 0.323 5.221 ( 0.105 0.000 -0.572) 0.582 5.221 ( 0.084 0.000 -0.567) 0.573 5.588 ( 1.173 0.000 2.841) 3.074 5.589 ( 1.123 0.000 2.807) 3.023 5.655 ( -1.806 0.000 2.043) 2.727 5.657 ( -1.851 0.000 1.950) 2.688 7.831 ( -0.877 0.000 0.293) 0.924 7.833 ( -0.799 0.000 0.523) 0.955 7.834 ( -0.836 0.000 0.199) 0.859 7.837 ( -0.866 0.000 0.331) 0.927 7.947 ( 0.308 0.000 0.569) 0.647 7.952 ( 0.356 0.000 0.234) 0.426 7.952 ( -0.136 0.000 1.289) 1.296 7.962 ( -0.113 0.000 0.865) 0.872 8.067 ( -0.800 0.000 0.060) 0.802 8.074 ( -0.660 0.000 -0.134) 0.674 8.094 ( -1.991 0.000 0.533) 2.061 8.106 ( -2.040 0.000 -0.035) 2.040 ======================= Grid point 66 (28/40) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -0.342 0.000 -0.301) 0.455 0.848 ( 0.342 0.000 -0.301) 0.455 0.905 ( -0.681 0.000 -0.949) 1.168 0.905 ( 0.681 0.000 -0.949) 1.168 1.062 ( -0.598 0.000 3.614) 3.663 1.062 ( 0.598 0.000 3.614) 3.663 1.140 ( -0.565 0.000 4.585) 4.620 1.140 ( 0.565 0.000 4.585) 4.620 1.178 ( -1.439 0.000 -0.649) 1.579 1.178 ( 1.439 0.000 -0.649) 1.579 1.257 ( -0.002 0.000 -0.847) 0.847 1.257 ( 0.002 0.000 -0.847) 0.847 1.338 ( -0.013 0.000 2.052) 2.052 1.338 ( 0.013 0.000 2.052) 2.052 1.395 ( -0.930 0.000 -1.604) 1.854 1.395 ( 0.930 0.000 -1.604) 1.854 1.493 ( -1.868 0.000 0.667) 1.983 1.493 ( 1.868 0.000 0.667) 1.983 1.559 ( -0.821 0.000 -1.177) 1.435 1.559 ( 0.821 0.000 -1.177) 1.435 1.613 ( -2.186 0.000 -1.155) 2.473 1.613 ( 2.186 0.000 -1.155) 2.473 1.704 ( -1.658 0.000 2.974) 3.405 1.704 ( 1.658 0.000 2.974) 3.405 1.767 ( -0.142 0.000 0.757) 0.770 1.767 ( 0.142 0.000 0.757) 0.770 1.870 ( -0.277 0.000 5.215) 5.222 1.870 ( 0.277 0.000 5.215) 5.222 1.983 ( -1.090 0.000 2.726) 2.936 1.983 ( 1.090 0.000 2.726) 2.936 1.994 ( -3.450 0.000 1.167) 3.642 1.994 ( 3.450 0.000 1.167) 3.642 2.020 ( -0.237 0.000 2.761) 2.771 2.020 ( 0.237 0.000 2.761) 2.771 2.077 ( -2.277 0.000 1.962) 3.006 2.077 ( 2.277 0.000 1.962) 3.006 2.204 ( -0.963 0.000 0.982) 1.375 2.204 ( 0.963 0.000 0.982) 1.375 2.240 ( -1.468 0.000 0.718) 1.634 2.240 ( 1.468 0.000 0.718) 1.634 2.548 ( -1.841 0.000 -7.073) 7.309 2.548 ( 1.841 0.000 -7.073) 7.309 2.564 ( -1.983 0.000 -7.943) 8.187 2.564 ( 1.983 0.000 -7.943) 8.187 2.870 ( -1.377 0.000 0.118) 1.382 2.870 ( 1.377 0.000 0.118) 1.382 2.883 ( -1.582 0.000 -0.254) 1.602 2.883 ( 1.582 0.000 -0.254) 1.602 3.341 ( -6.124 0.000 1.842) 6.395 3.341 ( 6.124 0.000 1.842) 6.395 3.346 ( -5.969 0.000 1.675) 6.199 3.346 ( 5.969 0.000 1.675) 6.199 3.661 ( -1.379 0.000 -0.202) 1.394 3.661 ( 1.379 0.000 -0.202) 1.394 3.672 ( -1.616 0.000 -0.623) 1.732 3.672 ( 1.616 0.000 -0.623) 1.732 4.464 ( -3.757 0.000 -0.046) 3.757 4.464 ( 3.757 0.000 -0.046) 3.757 4.470 ( -3.781 0.000 -0.326) 3.795 4.470 ( 3.781 0.000 -0.326) 3.795 4.736 ( -0.488 0.000 0.778) 0.919 4.736 ( 0.488 0.000 0.778) 0.919 4.745 ( -0.429 0.000 0.610) 0.746 4.745 ( 0.429 0.000 0.610) 0.746 4.904 ( -0.515 0.000 -0.678) 0.852 4.904 ( 0.515 0.000 -0.678) 0.852 4.914 ( -0.116 0.000 -0.915) 0.922 4.914 ( 0.116 0.000 -0.915) 0.922 5.088 ( -0.555 0.000 1.192) 1.314 5.088 ( 0.555 0.000 1.192) 1.314 5.095 ( -0.514 0.000 0.825) 0.972 5.095 ( 0.514 0.000 0.825) 0.972 5.157 ( -0.369 0.000 1.310) 1.361 5.157 ( 0.369 0.000 1.310) 1.361 5.172 ( -0.049 0.000 0.850) 0.851 5.172 ( 0.049 0.000 0.850) 0.851 5.216 ( -0.344 0.000 -0.294) 0.452 5.216 ( 0.344 0.000 -0.294) 0.452 5.224 ( -0.008 0.000 -0.321) 0.322 5.224 ( 0.008 0.000 -0.321) 0.322 5.618 ( -1.731 0.000 2.434) 2.987 5.618 ( 1.731 0.000 2.434) 2.987 5.619 ( -1.759 0.000 2.395) 2.972 5.619 ( 1.759 0.000 2.395) 2.972 7.822 ( -0.068 0.000 0.392) 0.397 7.822 ( 0.068 0.000 0.392) 0.397 7.826 ( -0.104 0.000 0.274) 0.293 7.826 ( 0.104 0.000 0.274) 0.293 7.949 ( -0.016 0.000 0.930) 0.931 7.949 ( 0.016 0.000 0.930) 0.931 7.958 ( -0.051 0.000 0.552) 0.555 7.958 ( 0.051 0.000 0.552) 0.555 8.065 ( -0.396 0.000 0.355) 0.532 8.065 ( 0.396 0.000 0.355) 0.532 8.076 ( -0.569 0.000 -0.064) 0.573 8.076 ( 0.569 0.000 -0.064) 0.573 ======================= Grid point 70 (29/40) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 0.000 -1.016 5.737) 5.826 0.790 ( 0.000 1.016 5.737) 5.826 0.885 ( 0.000 -2.037 7.527) 7.798 0.885 ( 0.000 2.037 7.527) 7.798 0.940 ( 0.000 -0.802 1.308) 1.534 0.940 ( 0.000 0.802 1.308) 1.534 1.005 ( 0.000 -0.075 3.196) 3.197 1.005 ( 0.000 0.075 3.196) 3.197 1.078 ( 0.000 -0.321 -4.831) 4.842 1.078 ( 0.000 0.321 -4.831) 4.842 1.137 ( 0.000 -1.740 -5.095) 5.384 1.137 ( 0.000 1.740 -5.095) 5.384 1.177 ( 0.000 -0.160 -0.984) 0.997 1.177 ( 0.000 0.160 -0.984) 0.997 1.317 ( 0.000 -3.257 3.392) 4.703 1.317 ( 0.000 3.257 3.392) 4.703 1.480 ( 0.000 -0.397 -1.345) 1.402 1.480 ( 0.000 0.397 -1.345) 1.402 1.532 ( 0.000 -0.012 -0.978) 0.978 1.532 ( 0.000 0.012 -0.978) 0.978 1.557 ( 0.000 -0.636 0.603) 0.877 1.557 ( 0.000 0.636 0.603) 0.877 1.630 ( 0.000 -0.213 -0.534) 0.575 1.630 ( 0.000 0.213 -0.534) 0.575 1.708 ( 0.000 -1.634 -1.428) 2.170 1.708 ( 0.000 1.634 -1.428) 2.170 1.798 ( 0.000 -2.364 6.060) 6.505 1.798 ( 0.000 2.364 6.060) 6.505 1.879 ( 0.000 -0.014 0.136) 0.137 1.879 ( 0.000 0.014 0.136) 0.137 1.996 ( 0.000 -1.993 7.017) 7.295 1.996 ( 0.000 1.993 7.017) 7.295 2.031 ( 0.000 -0.146 2.602) 2.606 2.031 ( 0.000 0.146 2.602) 2.606 2.124 ( 0.000 -2.326 3.913) 4.553 2.124 ( 0.000 2.326 3.913) 4.553 2.182 ( 0.000 -0.230 2.480) 2.491 2.182 ( 0.000 0.230 2.480) 2.491 2.249 ( 0.000 -0.227 -0.500) 0.549 2.249 ( 0.000 0.227 -0.500) 0.549 2.530 ( 0.000 -0.846 -8.024) 8.068 2.530 ( 0.000 0.846 -8.024) 8.068 2.663 ( 0.000 -0.487 -6.727) 6.744 2.663 ( 0.000 0.487 -6.727) 6.744 2.794 ( 0.000 -0.092 -2.110) 2.112 2.794 ( 0.000 0.092 -2.110) 2.112 2.821 ( 0.000 -0.023 0.044) 0.050 2.821 ( 0.000 0.023 0.044) 0.050 3.237 ( 0.000 -0.169 1.552) 1.561 3.237 ( 0.000 0.169 1.552) 1.561 3.668 ( 0.000 -0.000 0.181) 0.181 3.668 ( 0.000 0.000 0.181) 0.181 3.678 ( 0.000 -0.072 -1.777) 1.778 3.678 ( 0.000 0.072 -1.777) 1.778 3.751 ( 0.000 -0.129 4.805) 4.807 3.751 ( 0.000 0.129 4.805) 4.807 4.327 ( 0.000 -0.264 -2.738) 2.751 4.327 ( 0.000 0.264 -2.738) 2.751 4.689 ( 0.000 -0.001 0.147) 0.147 4.689 ( 0.000 0.001 0.147) 0.147 4.722 ( 0.000 -0.055 3.184) 3.184 4.722 ( 0.000 0.055 3.184) 3.184 4.744 ( 0.000 -0.011 0.399) 0.399 4.744 ( 0.000 0.011 0.399) 0.399 4.870 ( 0.000 -0.187 -2.756) 2.762 4.870 ( 0.000 0.187 -2.756) 2.762 4.881 ( 0.000 -0.018 -0.120) 0.121 4.881 ( 0.000 0.018 -0.120) 0.121 5.089 ( 0.000 -0.000 1.325) 1.325 5.089 ( 0.000 0.000 1.325) 1.325 5.124 ( 0.000 -0.023 0.130) 0.132 5.124 ( 0.000 0.023 0.130) 0.132 5.172 ( 0.000 -0.000 1.137) 1.137 5.172 ( 0.000 0.000 1.137) 1.137 5.189 ( 0.000 -0.010 0.062) 0.063 5.189 ( 0.000 0.010 0.062) 0.063 5.200 ( 0.000 -0.001 0.178) 0.178 5.200 ( 0.000 0.001 0.178) 0.178 5.208 ( 0.000 -0.000 0.258) 0.258 5.208 ( 0.000 0.000 0.258) 0.258 5.567 ( 0.000 -0.099 3.200) 3.202 5.567 ( 0.000 0.099 3.200) 3.202 5.701 ( 0.000 -0.032 1.574) 1.574 5.701 ( 0.000 0.032 1.574) 1.574 7.860 ( 0.000 -0.139 0.478) 0.497 7.860 ( 0.000 0.139 0.478) 0.497 7.866 ( 0.000 -0.027 0.233) 0.235 7.866 ( 0.000 0.027 0.233) 0.235 7.933 ( 0.000 -0.177 0.268) 0.322 7.933 ( 0.000 0.177 0.268) 0.322 7.958 ( 0.000 -0.269 1.227) 1.257 7.958 ( 0.000 0.269 1.227) 1.257 8.106 ( 0.000 -0.005 -0.423) 0.423 8.106 ( 0.000 0.005 -0.423) 0.423 8.164 ( 0.000 -0.397 0.287) 0.490 8.164 ( 0.000 0.397 0.287) 0.490 ======================= Grid point 72 (30/40) ======================= q-point: ( 0.17 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 1.216 -0.000 3.806) 3.995 0.818 ( 1.063 0.000 3.091) 3.269 0.891 ( 1.350 -0.000 4.793) 4.980 0.892 ( 1.289 0.000 6.344) 6.474 0.962 ( 2.468 -0.000 1.832) 3.073 0.995 ( 2.600 0.000 1.041) 2.801 1.079 ( 3.839 0.000 0.547) 3.878 1.082 ( 3.021 -0.000 0.813) 3.128 1.115 ( 2.467 0.000 -2.880) 3.792 1.127 ( 0.516 -0.000 -0.367) 0.633 1.130 ( 6.064 0.000 0.019) 6.064 1.162 ( 5.981 0.000 -1.336) 6.129 1.212 ( 4.192 -0.000 -2.782) 5.031 1.225 ( 2.240 0.000 -2.736) 3.536 1.318 ( 1.198 0.000 3.155) 3.375 1.334 ( 2.044 -0.000 2.429) 3.175 1.464 ( -0.316 0.000 -1.195) 1.236 1.482 ( -0.068 0.000 -0.459) 0.464 1.524 ( -0.560 0.000 1.893) 1.974 1.536 ( 1.145 0.000 -0.572) 1.280 1.565 ( 0.007 -0.000 1.715) 1.715 1.587 ( 0.623 0.000 -2.568) 2.643 1.635 ( 0.614 0.000 -1.856) 1.955 1.661 ( 2.851 0.000 0.192) 2.858 1.717 ( 0.748 0.000 -1.224) 1.435 1.729 ( 1.803 0.000 -1.086) 2.105 1.802 ( 1.184 0.000 4.401) 4.557 1.823 ( 1.065 0.000 5.136) 5.245 1.890 ( 1.930 0.000 1.262) 2.306 1.909 ( 2.048 0.000 0.468) 2.100 1.989 ( 0.130 0.000 7.292) 7.294 1.996 ( -0.476 -0.000 6.599) 6.616 2.027 ( -0.337 0.000 2.281) 2.305 2.036 ( 0.196 0.000 3.199) 3.205 2.099 ( -1.064 -0.000 3.918) 4.060 2.124 ( -0.586 0.000 2.736) 2.798 2.186 ( 0.005 0.000 4.090) 4.090 2.188 ( 0.768 -0.000 0.848) 1.144 2.229 ( -0.672 0.000 -1.554) 1.693 2.263 ( 0.243 0.000 0.487) 0.544 2.525 ( -0.356 -0.000 -8.120) 8.128 2.526 ( -0.349 0.000 -8.041) 8.049 2.647 ( -1.455 -0.000 -6.931) 7.082 2.648 ( -1.446 0.000 -6.684) 6.839 2.803 ( 1.003 0.000 -1.745) 2.013 2.806 ( 1.044 0.000 -1.684) 1.981 2.848 ( 2.365 -0.000 0.123) 2.368 2.851 ( 2.415 0.000 -0.031) 2.415 3.233 ( -0.175 0.000 1.585) 1.595 3.235 ( -0.074 -0.000 1.564) 1.566 3.605 ( -5.160 0.000 1.863) 5.486 3.609 ( -5.202 0.000 1.669) 5.463 3.666 ( -0.877 0.000 -1.774) 1.979 3.669 ( -0.758 0.000 -1.957) 2.099 3.743 ( -0.989 0.000 2.888) 3.052 3.750 ( -0.902 0.000 2.577) 2.731 4.344 ( 1.753 0.000 -2.031) 2.682 4.348 ( 1.887 -0.000 -2.163) 2.870 4.630 ( -3.860 0.000 0.986) 3.984 4.637 ( -3.767 0.000 0.580) 3.812 4.738 ( -0.414 0.000 0.535) 0.677 4.743 ( -0.216 0.000 0.387) 0.443 4.745 ( 0.797 0.000 1.784) 1.954 4.753 ( 1.136 0.000 2.192) 2.468 4.865 ( 0.286 0.000 -2.370) 2.388 4.884 ( 0.803 0.000 -2.451) 2.579 4.888 ( 0.650 0.000 -0.187) 0.676 4.890 ( 0.743 0.000 -0.198) 0.769 5.086 ( -0.169 0.000 1.425) 1.434 5.090 ( 0.013 0.000 1.209) 1.209 5.120 ( -0.321 0.000 0.220) 0.389 5.121 ( -0.465 0.000 0.235) 0.521 5.159 ( -0.532 0.000 1.275) 1.381 5.173 ( -0.493 0.000 0.836) 0.971 5.179 ( -0.073 0.000 0.822) 0.825 5.185 ( -0.944 0.000 0.800) 1.237 5.198 ( 0.311 0.000 0.295) 0.429 5.209 ( 0.636 0.000 -0.185) 0.663 5.213 ( 0.555 0.000 -0.053) 0.558 5.219 ( 0.315 0.000 -0.431) 0.533 5.571 ( 0.502 0.000 3.122) 3.162 5.572 ( 0.499 0.000 3.089) 3.129 5.687 ( -1.187 0.000 1.733) 2.100 5.689 ( -1.137 0.000 1.642) 1.997 7.848 ( -0.960 0.000 0.352) 1.023 7.849 ( -0.880 0.000 0.327) 0.939 7.857 ( -0.870 0.000 0.383) 0.951 7.859 ( -0.775 0.000 0.352) 0.852 7.937 ( 0.383 0.000 0.434) 0.579 7.939 ( 0.491 0.000 0.242) 0.548 7.959 ( 0.016 0.000 1.077) 1.077 7.960 ( 0.145 -0.000 1.171) 1.179 8.092 ( -1.192 0.000 -0.228) 1.213 8.094 ( -1.128 0.000 -0.259) 1.158 8.143 ( -1.871 -0.000 0.268) 1.890 8.144 ( -1.809 0.000 0.245) 1.825 ======================= Grid point 74 (31/40) ======================= q-point: ( 0.33 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 0.106 0.000 -0.690) 0.699 0.836 ( 1.874 0.000 2.009) 2.747 0.914 ( -0.138 0.000 1.135) 1.144 0.924 ( 1.241 -0.000 2.528) 2.817 1.014 ( 2.579 0.000 1.140) 2.820 1.044 ( 2.102 0.000 4.038) 4.553 1.094 ( -0.233 -0.000 0.789) 0.823 1.108 ( 1.028 0.000 0.900) 1.366 1.151 ( 1.645 0.000 -0.113) 1.649 1.194 ( 3.637 -0.000 -1.693) 4.011 1.228 ( -0.357 0.000 2.527) 2.552 1.243 ( 1.970 0.000 -2.565) 3.235 1.279 ( 2.707 0.000 1.120) 2.929 1.322 ( 4.560 0.000 -0.553) 4.593 1.399 ( 5.213 0.000 2.906) 5.968 1.430 ( 4.732 -0.000 2.574) 5.386 1.478 ( 2.604 0.000 -0.088) 2.605 1.503 ( 2.460 -0.000 -0.267) 2.475 1.513 ( -0.530 0.000 -1.142) 1.259 1.547 ( -0.464 0.000 0.934) 1.043 1.568 ( 0.924 0.000 0.183) 0.942 1.584 ( -0.385 0.000 -2.079) 2.114 1.642 ( -0.069 -0.000 -0.289) 0.297 1.693 ( -0.155 0.000 2.067) 2.072 1.764 ( 3.798 0.000 -0.482) 3.829 1.774 ( 2.402 -0.000 0.283) 2.419 1.832 ( 1.211 -0.000 2.438) 2.722 1.835 ( 0.431 0.000 2.646) 2.681 1.949 ( 1.894 -0.000 0.659) 2.006 1.949 ( 3.079 0.000 1.188) 3.300 1.974 ( -1.324 0.000 7.077) 7.199 2.007 ( 1.173 0.000 6.581) 6.684 2.019 ( -0.171 -0.000 4.121) 4.124 2.043 ( 0.615 0.000 2.984) 3.047 2.089 ( -0.484 -0.000 0.526) 0.715 2.108 ( -1.095 0.000 2.336) 2.580 2.183 ( 0.106 0.000 2.272) 2.274 2.210 ( 1.258 0.000 1.130) 1.691 2.220 ( -0.356 0.000 -0.426) 0.555 2.260 ( -0.491 0.000 0.623) 0.794 2.522 ( 0.268 -0.000 -7.967) 7.971 2.524 ( 0.550 0.000 -8.136) 8.155 2.608 ( -2.399 0.000 -6.877) 7.284 2.608 ( -2.221 -0.000 -7.274) 7.606 2.834 ( 1.926 -0.000 -0.888) 2.121 2.836 ( 1.784 0.000 -0.814) 1.961 2.890 ( 0.979 -0.000 0.194) 0.998 2.891 ( 0.873 0.000 0.122) 0.881 3.250 ( 2.471 0.000 1.612) 2.950 3.254 ( 2.552 0.000 1.529) 2.975 3.479 ( -6.826 0.000 2.144) 7.155 3.481 ( -6.806 0.000 2.031) 7.103 3.651 ( -0.268 0.000 -1.184) 1.214 3.656 ( -0.200 0.000 -1.419) 1.433 3.706 ( -2.311 0.000 0.972) 2.507 3.713 ( -2.383 -0.000 0.676) 2.477 4.394 ( 3.016 0.000 -0.878) 3.141 4.400 ( 3.022 0.000 -1.093) 3.214 4.546 ( -4.159 0.000 0.542) 4.194 4.553 ( -4.233 0.000 0.197) 4.238 4.731 ( -0.088 0.000 0.638) 0.644 4.739 ( -0.061 0.000 0.452) 0.456 4.747 ( -0.404 0.000 1.120) 1.191 4.757 ( -0.473 0.000 1.140) 1.234 4.883 ( 1.252 0.000 -1.265) 1.780 4.902 ( 0.884 0.000 -1.597) 1.825 4.902 ( 0.549 0.000 -0.409) 0.685 4.907 ( 0.746 0.000 -0.501) 0.899 5.083 ( -0.003 0.000 1.400) 1.400 5.090 ( 0.049 0.000 1.075) 1.076 5.105 ( -0.948 0.000 0.766) 1.219 5.109 ( -0.694 0.000 0.469) 0.838 5.153 ( -0.037 0.000 1.325) 1.326 5.168 ( -0.708 0.000 1.238) 1.426 5.170 ( 0.033 0.000 0.970) 0.971 5.175 ( -0.163 0.000 0.731) 0.749 5.207 ( 0.474 0.000 0.122) 0.490 5.219 ( 0.327 0.000 -0.196) 0.382 5.221 ( -0.126 0.000 -0.594) 0.607 5.222 ( 0.306 0.000 -0.388) 0.494 5.588 ( 1.147 -0.038 2.819) 3.044 5.588 ( 1.153 0.038 2.831) 3.057 5.655 ( -1.797 0.000 2.040) 2.718 5.657 ( -1.865 0.000 1.951) 2.699 7.828 ( -0.785 0.000 0.322) 0.849 7.831 ( -0.694 0.000 0.251) 0.738 7.836 ( -0.988 0.000 0.456) 1.088 7.839 ( -0.946 0.000 0.337) 1.004 7.945 ( 0.257 0.000 0.641) 0.690 7.947 ( 0.118 0.000 0.541) 0.554 7.957 ( -0.115 0.000 0.977) 0.984 7.964 ( 0.264 0.000 0.786) 0.829 8.068 ( -0.844 0.000 0.040) 0.845 8.071 ( -0.814 0.000 -0.013) 0.815 8.100 ( -2.009 -0.000 0.233) 2.023 8.102 ( -1.894 0.000 0.159) 1.901 ======================= Grid point 76 (32/40) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 0.000 0.000 -2.265) 2.265 0.870 ( 0.000 0.000 3.494) 3.494 0.895 ( -0.000 0.000 -3.049) 3.049 0.936 ( 0.000 0.000 0.552) 0.552 1.049 ( 0.000 0.000 0.036) 0.036 1.079 ( -0.000 0.000 7.669) 7.669 1.079 ( 0.000 0.000 0.956) 0.956 1.116 ( 0.000 0.000 2.814) 2.814 1.185 ( 0.000 0.000 -1.581) 1.581 1.204 ( -0.000 0.000 5.378) 5.378 1.233 ( 0.000 0.000 -4.262) 4.262 1.260 ( 0.000 0.000 -1.707) 1.707 1.309 ( 0.000 0.000 2.877) 2.877 1.375 ( 0.000 0.000 0.414) 0.414 1.450 ( -0.000 0.000 0.742) 0.742 1.453 ( 0.000 -0.000 2.836) 2.836 1.494 ( 0.000 -0.000 -0.407) 0.407 1.531 ( 0.000 0.000 1.629) 1.629 1.541 ( 0.000 -0.000 -3.258) 3.258 1.551 ( 0.000 0.000 -4.262) 4.262 1.578 ( 0.000 0.000 -0.886) 0.886 1.594 ( -0.000 0.000 2.758) 2.758 1.635 ( 0.000 0.000 1.394) 1.394 1.682 ( -0.000 0.000 3.746) 3.746 1.812 ( -0.000 -0.000 -0.252) 0.252 1.820 ( -0.000 -0.000 1.143) 1.143 1.836 ( 0.000 0.000 3.366) 3.366 1.841 ( 0.000 0.000 1.588) 1.588 1.959 ( -0.000 -0.000 6.251) 6.251 1.976 ( -0.000 0.000 1.601) 1.601 1.997 ( 0.000 0.000 2.384) 2.384 2.013 ( -0.000 -0.000 3.442) 3.442 2.020 ( 0.000 0.000 4.989) 4.989 2.070 ( 0.000 -0.000 -0.439) 0.439 2.070 ( -0.000 0.000 4.448) 4.448 2.073 ( 0.000 0.000 -0.477) 0.477 2.192 ( 0.000 0.000 1.160) 1.160 2.212 ( 0.000 0.000 0.632) 0.632 2.234 ( 0.000 0.000 1.399) 1.399 2.245 ( -0.000 0.000 0.286) 0.286 2.535 ( -0.000 0.000 -7.307) 7.307 2.551 ( -0.000 0.000 -7.985) 7.985 2.560 ( 0.000 0.000 -6.969) 6.969 2.573 ( 0.000 0.000 -7.954) 7.954 2.866 ( -0.000 0.000 -0.244) 0.244 2.870 ( -0.000 0.000 -0.391) 0.391 2.884 ( 0.000 -0.000 0.176) 0.176 2.887 ( 0.000 0.000 0.192) 0.192 3.339 ( -0.000 0.000 1.755) 1.755 3.344 ( 0.000 0.000 1.882) 1.882 3.344 ( -0.000 0.000 1.657) 1.657 3.347 ( 0.000 0.000 1.730) 1.730 3.660 ( 0.000 0.000 -0.271) 0.271 3.667 ( -0.000 0.000 -0.289) 0.289 3.668 ( 0.000 0.000 -0.410) 0.410 3.671 ( -0.000 0.000 -0.677) 0.677 4.462 ( 0.000 0.000 0.056) 0.056 4.466 ( -0.000 0.000 -0.164) 0.164 4.470 ( 0.000 0.000 -0.293) 0.293 4.470 ( -0.000 0.000 -0.346) 0.346 4.735 ( 0.000 0.000 0.843) 0.843 4.737 ( -0.000 0.000 0.685) 0.685 4.741 ( 0.000 0.000 0.751) 0.751 4.747 ( -0.000 0.000 0.496) 0.496 4.903 ( 0.000 0.000 -0.633) 0.633 4.904 ( -0.000 0.000 -0.722) 0.722 4.914 ( 0.000 0.000 -0.871) 0.871 4.915 ( -0.000 0.000 -0.956) 0.956 5.088 ( -0.000 0.000 1.207) 1.207 5.089 ( 0.000 0.000 1.171) 1.171 5.095 ( -0.000 0.000 0.831) 0.831 5.095 ( 0.000 0.000 0.825) 0.825 5.156 ( 0.000 0.000 1.292) 1.292 5.157 ( -0.000 0.000 1.328) 1.328 5.171 ( -0.000 0.000 0.824) 0.824 5.173 ( 0.000 0.000 0.874) 0.874 5.216 ( -0.000 0.000 -0.333) 0.333 5.216 ( 0.000 0.000 -0.256) 0.256 5.222 ( -0.000 0.000 -0.309) 0.309 5.225 ( 0.000 0.000 -0.332) 0.332 5.617 ( -0.000 0.000 2.441) 2.441 5.618 ( -0.000 -0.000 2.396) 2.396 5.619 ( 0.000 0.000 2.396) 2.396 5.619 ( 0.000 -0.000 2.427) 2.427 7.821 ( -0.000 0.000 0.435) 0.435 7.823 ( 0.000 0.000 0.364) 0.364 7.826 ( 0.000 0.000 0.266) 0.266 7.826 ( -0.000 0.000 0.281) 0.281 7.946 ( -0.000 0.000 0.604) 0.604 7.947 ( 0.000 -0.000 0.715) 0.715 7.956 ( 0.000 0.000 1.105) 1.105 7.968 ( 0.000 0.000 0.602) 0.602 8.060 ( -0.000 0.000 0.108) 0.108 8.065 ( 0.000 0.000 -0.066) 0.066 8.074 ( 0.000 -0.000 0.345) 0.345 8.080 ( 0.000 0.000 0.119) 0.119 ======================= Grid point 84 (33/40) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 0.000 0.000 -0.201) 0.201 0.874 ( 0.000 0.000 0.201) 0.201 0.901 ( 0.000 0.000 -1.867) 1.867 0.901 ( 0.000 0.000 1.867) 1.867 1.012 ( 0.000 0.000 -1.364) 1.364 1.012 ( 0.000 0.000 1.364) 1.364 1.028 ( 0.000 0.000 -2.012) 2.012 1.028 ( 0.000 0.000 2.012) 2.012 1.030 ( 0.000 0.000 -0.255) 0.255 1.030 ( 0.000 0.000 0.255) 0.255 1.082 ( 0.000 0.000 -2.129) 2.129 1.082 ( 0.000 0.000 2.129) 2.129 1.174 ( 0.000 0.000 -0.558) 0.558 1.174 ( 0.000 0.000 0.558) 0.558 1.342 ( 0.000 0.000 -7.130) 7.130 1.342 ( 0.000 0.000 7.130) 7.130 1.462 ( 0.000 0.000 -0.923) 0.923 1.462 ( 0.000 0.000 0.923) 0.923 1.506 ( 0.000 0.000 -1.151) 1.151 1.506 ( 0.000 0.000 1.151) 1.151 1.563 ( 0.000 0.000 -1.013) 1.013 1.563 ( 0.000 0.000 1.013) 1.013 1.645 ( 0.000 0.000 -3.353) 3.353 1.645 ( 0.000 0.000 3.353) 3.353 1.660 ( 0.000 0.000 -1.159) 1.159 1.660 ( 0.000 0.000 1.159) 1.159 1.863 ( 0.000 0.000 -0.526) 0.526 1.863 ( 0.000 0.000 0.526) 0.526 1.867 ( 0.000 0.000 -1.311) 1.311 1.867 ( 0.000 0.000 1.311) 1.311 2.059 ( 0.000 0.000 -0.172) 0.172 2.059 ( 0.000 0.000 0.172) 0.172 2.124 ( 0.000 0.000 -0.914) 0.914 2.124 ( 0.000 0.000 0.914) 0.914 2.195 ( 0.000 0.000 -0.076) 0.076 2.195 ( 0.000 0.000 0.076) 0.076 2.214 ( 0.000 0.000 -5.528) 5.528 2.214 ( 0.000 0.000 5.528) 5.528 2.292 ( 0.000 0.000 -3.783) 3.783 2.292 ( 0.000 0.000 3.783) 3.783 2.375 ( 0.000 0.000 -0.556) 0.556 2.375 ( 0.000 0.000 0.556) 0.556 2.559 ( 0.000 0.000 -1.985) 1.985 2.559 ( 0.000 0.000 1.985) 1.985 2.772 ( 0.000 0.000 -0.044) 0.044 2.772 ( 0.000 0.000 0.044) 0.044 2.821 ( 0.000 0.000 -0.024) 0.024 2.821 ( 0.000 0.000 0.024) 0.024 3.255 ( 0.000 0.000 -0.176) 0.176 3.255 ( 0.000 0.000 0.176) 0.176 3.655 ( 0.000 0.000 -0.058) 0.058 3.655 ( 0.000 0.000 0.058) 0.058 3.674 ( 0.000 0.000 -0.004) 0.004 3.674 ( 0.000 0.000 0.004) 0.004 3.805 ( 0.000 0.000 -0.107) 0.107 3.805 ( 0.000 0.000 0.107) 0.107 4.295 ( 0.000 0.000 -0.250) 0.250 4.295 ( 0.000 0.000 0.250) 0.250 4.690 ( 0.000 0.000 -0.004) 0.004 4.690 ( 0.000 0.000 0.004) 0.004 4.749 ( 0.000 0.000 -0.029) 0.029 4.749 ( 0.000 0.000 0.029) 0.029 4.772 ( 0.000 0.000 -0.020) 0.020 4.772 ( 0.000 0.000 0.020) 0.020 4.823 ( 0.000 0.000 -0.342) 0.342 4.823 ( 0.000 0.000 0.342) 0.342 4.881 ( 0.000 0.000 -0.014) 0.014 4.881 ( 0.000 0.000 0.014) 0.014 5.103 ( 0.000 0.000 -0.007) 0.007 5.103 ( 0.000 0.000 0.007) 0.007 5.125 ( 0.000 0.000 -0.036) 0.036 5.125 ( 0.000 0.000 0.036) 0.036 5.185 ( 0.000 0.000 -0.008) 0.008 5.185 ( 0.000 0.000 0.008) 0.008 5.189 ( 0.000 0.000 -0.056) 0.056 5.189 ( 0.000 0.000 0.056) 0.056 5.202 ( 0.000 0.000 -0.019) 0.019 5.202 ( 0.000 0.000 0.019) 0.019 5.212 ( 0.000 0.000 -0.005) 0.005 5.212 ( 0.000 0.000 0.005) 0.005 5.602 ( 0.000 0.000 -0.095) 0.095 5.602 ( 0.000 0.000 0.095) 0.095 5.718 ( 0.000 0.000 -0.038) 0.038 5.718 ( 0.000 0.000 0.038) 0.038 7.866 ( 0.000 0.000 -0.019) 0.019 7.866 ( 0.000 0.000 0.019) 0.019 7.868 ( 0.000 0.000 -0.130) 0.130 7.868 ( 0.000 0.000 0.130) 0.130 7.935 ( 0.000 0.000 -0.146) 0.146 7.935 ( 0.000 0.000 0.146) 0.146 7.972 ( 0.000 0.000 -0.222) 0.222 7.972 ( 0.000 0.000 0.222) 0.222 8.102 ( 0.000 0.000 -0.031) 0.031 8.102 ( 0.000 0.000 0.031) 0.031 8.167 ( 0.000 0.000 -0.299) 0.299 8.167 ( 0.000 0.000 0.299) 0.299 ======================= Grid point 86 (34/40) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -1.805 0.000 -1.501) 2.348 0.869 ( -1.805 0.000 1.501) 2.348 0.891 ( 0.897 0.000 -1.239) 1.530 0.891 ( 0.897 0.000 1.239) 1.530 1.035 ( 2.944 0.000 -3.251) 4.385 1.035 ( 2.944 0.000 3.251) 4.385 1.056 ( 0.941 0.000 -1.552) 1.815 1.056 ( 0.941 0.000 1.552) 1.815 1.119 ( 5.937 0.000 -1.345) 6.087 1.119 ( 5.937 0.000 1.345) 6.087 1.164 ( 7.030 0.000 -1.502) 7.189 1.164 ( 7.030 0.000 1.502) 7.189 1.207 ( 4.108 0.000 -2.046) 4.589 1.207 ( 4.108 0.000 2.046) 4.589 1.336 ( -0.459 0.000 -6.856) 6.871 1.336 ( -0.459 0.000 6.856) 6.871 1.446 ( -0.209 0.000 -0.433) 0.481 1.446 ( -0.209 0.000 0.433) 0.481 1.521 ( 0.822 0.000 -0.326) 0.885 1.521 ( 0.822 0.000 0.326) 0.885 1.559 ( -0.337 0.000 -1.442) 1.480 1.559 ( -0.337 0.000 1.442) 1.480 1.679 ( 1.368 0.000 -1.922) 2.359 1.679 ( 1.368 0.000 1.922) 2.359 1.693 ( 4.030 0.000 -2.951) 4.995 1.693 ( 4.030 0.000 2.951) 4.995 1.862 ( -0.274 0.000 -0.723) 0.773 1.862 ( -0.274 0.000 0.723) 0.773 1.884 ( 1.870 0.000 -1.036) 2.138 1.884 ( 1.870 0.000 1.036) 2.138 2.059 ( -0.156 0.000 -0.655) 0.673 2.059 ( -0.156 0.000 0.655) 0.673 2.113 ( -0.903 0.000 -1.228) 1.524 2.113 ( -0.903 0.000 1.228) 1.524 2.179 ( -1.286 0.000 -1.886) 2.283 2.179 ( -1.286 0.000 1.886) 2.283 2.219 ( 0.537 0.000 -4.650) 4.681 2.219 ( 0.537 0.000 4.650) 4.681 2.294 ( 0.008 0.000 -3.951) 3.951 2.294 ( 0.008 0.000 3.951) 3.951 2.373 ( -0.131 0.000 -1.000) 1.008 2.373 ( -0.131 0.000 1.000) 1.008 2.542 ( -1.571 0.000 -1.560) 2.214 2.542 ( -1.571 0.000 1.560) 2.214 2.788 ( 1.481 0.000 -0.139) 1.487 2.788 ( 1.481 0.000 0.139) 1.487 2.850 ( 2.375 0.000 -0.182) 2.382 2.850 ( 2.375 0.000 0.182) 2.382 3.251 ( -0.136 0.000 -0.193) 0.236 3.251 ( -0.136 0.000 0.193) 0.236 3.624 ( -4.625 0.000 -0.101) 4.626 3.624 ( -4.625 0.000 0.101) 4.626 3.647 ( -0.607 0.000 -0.077) 0.612 3.647 ( -0.607 0.000 0.077) 0.612 3.780 ( -2.325 0.000 -0.342) 2.350 3.780 ( -2.325 0.000 0.342) 2.350 4.322 ( 2.480 0.000 -0.238) 2.492 4.322 ( 2.480 0.000 0.238) 2.492 4.641 ( -3.872 0.000 -0.183) 3.877 4.641 ( -3.872 0.000 0.183) 3.877 4.745 ( -0.284 0.000 -0.160) 0.326 4.745 ( -0.284 0.000 0.160) 0.326 4.780 ( -0.123 0.000 -0.733) 0.743 4.780 ( -0.123 0.000 0.733) 0.743 4.839 ( 1.575 0.000 -1.019) 1.876 4.839 ( 1.575 0.000 1.019) 1.876 4.887 ( 0.585 0.000 -0.056) 0.588 4.887 ( 0.585 0.000 0.056) 0.588 5.102 ( -0.105 0.000 -0.100) 0.145 5.102 ( -0.105 0.000 0.100) 0.145 5.123 ( -0.261 0.000 -0.061) 0.268 5.123 ( -0.261 0.000 0.061) 0.268 5.179 ( -0.352 0.000 -0.590) 0.687 5.179 ( -0.352 0.000 0.590) 0.687 5.188 ( -0.126 0.000 -0.487) 0.503 5.188 ( -0.126 0.000 0.487) 0.503 5.208 ( 0.393 0.000 -0.439) 0.589 5.208 ( 0.393 0.000 0.439) 0.589 5.211 ( -0.030 0.000 -0.364) 0.365 5.211 ( -0.030 0.000 0.364) 0.365 5.606 ( 0.405 0.000 -0.077) 0.412 5.606 ( 0.405 0.000 0.077) 0.412 5.707 ( -1.039 0.000 -0.056) 1.041 5.707 ( -1.039 0.000 0.056) 1.041 7.855 ( -0.946 0.000 -0.067) 0.948 7.855 ( -0.946 0.000 0.067) 0.948 7.858 ( -0.806 0.000 -0.136) 0.817 7.858 ( -0.806 0.000 0.136) 0.817 7.942 ( 0.549 0.000 -0.131) 0.564 7.942 ( 0.549 0.000 0.131) 0.564 7.972 ( -0.023 0.000 -0.224) 0.226 7.972 ( -0.023 0.000 0.224) 0.226 8.090 ( -1.033 0.000 -0.111) 1.039 8.090 ( -1.033 0.000 0.111) 1.039 8.146 ( -1.862 0.000 -0.298) 1.886 8.146 ( -1.862 0.000 0.298) 1.886 ======================= Grid point 88 (35/40) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -0.075 0.000 -1.521) 1.522 0.849 ( -0.075 0.000 1.521) 1.522 0.886 ( -1.136 0.000 -1.827) 2.151 0.886 ( -1.136 0.000 1.827) 2.151 1.101 ( 2.935 0.000 -0.742) 3.028 1.101 ( 2.935 0.000 0.742) 3.028 1.104 ( 3.124 0.000 -3.410) 4.625 1.104 ( 3.124 0.000 3.410) 4.625 1.220 ( 3.050 0.000 -2.174) 3.746 1.220 ( 3.050 0.000 2.174) 3.746 1.224 ( 1.399 0.000 -2.849) 3.174 1.224 ( 1.399 0.000 2.849) 3.174 1.331 ( 0.198 0.000 -5.622) 5.625 1.331 ( 0.198 0.000 5.622) 5.625 1.332 ( 2.965 0.000 -2.507) 3.883 1.332 ( 2.965 0.000 2.507) 3.883 1.482 ( 3.045 0.000 -3.153) 4.383 1.482 ( 3.045 0.000 3.153) 4.383 1.549 ( -0.647 0.000 -1.364) 1.510 1.549 ( -0.647 0.000 1.364) 1.510 1.562 ( 3.982 0.000 -3.082) 5.036 1.562 ( 3.982 0.000 3.082) 5.036 1.688 ( -0.892 0.000 -3.343) 3.460 1.688 ( -0.892 0.000 3.343) 3.460 1.790 ( 5.298 0.000 -3.841) 6.544 1.790 ( 5.298 0.000 3.841) 6.544 1.867 ( 0.792 0.000 -3.327) 3.420 1.867 ( 0.792 0.000 3.327) 3.420 1.926 ( 2.000 0.000 -1.144) 2.304 1.926 ( 2.000 0.000 1.144) 2.304 2.046 ( -1.383 0.000 -1.114) 1.776 2.046 ( -1.383 0.000 1.114) 1.776 2.098 ( -0.294 0.000 -1.674) 1.699 2.098 ( -0.294 0.000 1.674) 1.699 2.146 ( -2.072 0.000 -2.026) 2.898 2.146 ( -2.072 0.000 2.026) 2.898 2.238 ( 1.259 0.000 -2.382) 2.694 2.238 ( 1.259 0.000 2.382) 2.694 2.287 ( -0.706 0.000 -3.510) 3.581 2.287 ( -0.706 0.000 3.510) 3.581 2.382 ( 1.490 0.000 -0.987) 1.787 2.382 ( 1.490 0.000 0.987) 1.787 2.498 ( -2.697 0.000 -0.659) 2.776 2.498 ( -2.697 0.000 0.659) 2.776 2.829 ( 2.385 0.000 -0.214) 2.395 2.829 ( 2.385 0.000 0.214) 2.395 2.891 ( 0.945 0.000 -0.373) 1.016 2.891 ( 0.945 0.000 0.373) 1.016 3.269 ( 2.489 0.000 -0.206) 2.498 3.269 ( 2.489 0.000 0.206) 2.498 3.502 ( -6.864 0.000 -0.087) 6.865 3.502 ( -6.864 0.000 0.087) 6.865 3.640 ( 0.160 0.000 -0.177) 0.239 3.640 ( 0.160 0.000 0.177) 0.239 3.719 ( -3.215 0.000 -0.401) 3.240 3.719 ( -3.215 0.000 0.401) 3.240 4.386 ( 3.569 0.000 -0.186) 3.574 4.386 ( 3.569 0.000 0.186) 3.574 4.553 ( -4.452 0.000 -0.189) 4.456 4.553 ( -4.452 0.000 0.189) 4.456 4.741 ( -0.002 0.000 -0.243) 0.243 4.741 ( -0.002 0.000 0.243) 0.243 4.766 ( -0.958 0.000 -0.405) 1.040 4.766 ( -0.958 0.000 0.405) 1.040 4.876 ( 1.683 0.000 -0.639) 1.800 4.876 ( 1.683 0.000 0.639) 1.800 4.900 ( 0.487 0.000 -0.140) 0.507 4.900 ( 0.487 0.000 0.140) 0.507 5.100 ( -0.069 0.000 -0.155) 0.170 5.100 ( -0.069 0.000 0.155) 0.170 5.113 ( -0.593 0.000 -0.061) 0.596 5.113 ( -0.593 0.000 0.061) 0.596 5.175 ( -0.022 0.000 -0.649) 0.650 5.175 ( -0.022 0.000 0.649) 0.650 5.184 ( -0.302 0.000 -0.099) 0.318 5.184 ( -0.302 0.000 0.099) 0.318 5.213 ( 0.138 0.000 -0.050) 0.146 5.213 ( 0.138 0.000 0.050) 0.146 5.214 ( 0.182 0.000 -0.441) 0.477 5.214 ( 0.182 0.000 0.441) 0.477 5.620 ( 0.963 0.000 -0.041) 0.964 5.620 ( 0.963 0.000 0.041) 0.964 5.679 ( -1.621 0.000 -0.048) 1.622 5.679 ( -1.621 0.000 0.048) 1.622 7.835 ( -0.804 0.000 -0.103) 0.811 7.835 ( -0.804 0.000 0.103) 0.811 7.840 ( -0.883 0.000 -0.116) 0.891 7.840 ( -0.883 0.000 0.116) 0.891 7.954 ( 0.502 0.000 -0.109) 0.513 7.954 ( 0.502 0.000 0.109) 0.513 7.969 ( -0.282 0.000 -0.242) 0.372 7.969 ( -0.282 0.000 0.242) 0.372 8.070 ( -0.615 0.000 -0.175) 0.640 8.070 ( -0.615 0.000 0.175) 0.640 8.103 ( -2.057 0.000 -0.286) 2.077 8.103 ( -2.057 0.000 0.286) 2.077 ======================= Grid point 90 (36/40) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -0.195 0.000 -1.829) 1.839 0.861 ( -0.195 0.000 1.829) 1.839 0.861 ( 0.195 0.000 -1.829) 1.839 0.861 ( 0.195 0.000 1.829) 1.839 1.139 ( -0.006 0.000 -3.018) 3.018 1.139 ( 0.006 0.000 -3.018) 3.018 1.139 ( -0.006 0.000 3.018) 3.018 1.139 ( 0.006 0.000 3.018) 3.018 1.241 ( -0.007 0.000 -3.627) 3.627 1.241 ( -0.007 0.000 3.627) 3.627 1.241 ( 0.007 0.000 -3.627) 3.627 1.241 ( 0.007 0.000 3.627) 3.627 1.344 ( -0.224 0.000 -3.046) 3.055 1.344 ( 0.224 0.000 -3.046) 3.055 1.344 ( -0.224 0.000 3.046) 3.055 1.344 ( 0.224 0.000 3.046) 3.055 1.528 ( -0.824 0.000 -1.671) 1.863 1.528 ( 0.824 0.000 -1.671) 1.863 1.528 ( -0.824 0.000 1.671) 1.863 1.528 ( 0.824 0.000 1.671) 1.863 1.645 ( -1.721 0.000 -4.112) 4.458 1.645 ( 1.721 0.000 -4.112) 4.458 1.645 ( -1.721 0.000 4.112) 4.458 1.645 ( 1.721 0.000 4.112) 4.458 1.872 ( -1.184 0.000 -5.014) 5.152 1.872 ( 1.184 0.000 -5.014) 5.152 1.872 ( -1.184 0.000 5.014) 5.152 1.872 ( 1.184 0.000 5.014) 5.152 1.985 ( -2.856 0.000 -0.895) 2.993 1.985 ( -2.856 0.000 0.895) 2.993 1.985 ( 2.856 0.000 -0.895) 2.993 1.985 ( 2.856 0.000 0.895) 2.993 2.106 ( -1.232 0.000 -1.752) 2.142 2.106 ( 1.232 0.000 -1.752) 2.142 2.106 ( -1.232 0.000 1.752) 2.142 2.106 ( 1.232 0.000 1.752) 2.142 2.266 ( -1.289 0.000 -1.596) 2.052 2.266 ( 1.289 0.000 -1.596) 2.052 2.266 ( -1.289 0.000 1.596) 2.052 2.266 ( 1.289 0.000 1.596) 2.052 2.435 ( -2.877 0.000 -0.492) 2.919 2.435 ( -2.877 0.000 0.492) 2.919 2.435 ( 2.877 0.000 -0.492) 2.919 2.435 ( 2.877 0.000 0.492) 2.919 2.877 ( -1.581 0.000 -0.339) 1.617 2.877 ( -1.581 0.000 0.339) 1.617 2.877 ( 1.581 0.000 -0.339) 1.617 2.877 ( 1.581 0.000 0.339) 1.617 3.362 ( -6.218 0.000 -0.129) 6.219 3.362 ( -6.218 0.000 0.129) 6.219 3.362 ( 6.218 0.000 -0.129) 6.219 3.362 ( 6.218 0.000 0.129) 6.219 3.662 ( -2.067 0.000 -0.315) 2.091 3.662 ( -2.067 0.000 0.315) 2.091 3.662 ( 2.067 0.000 -0.315) 2.091 3.662 ( 2.067 0.000 0.315) 2.091 4.465 ( -4.103 0.000 -0.148) 4.106 4.465 ( -4.103 0.000 0.148) 4.106 4.465 ( 4.103 0.000 -0.148) 4.106 4.465 ( 4.103 0.000 0.148) 4.106 4.748 ( -0.671 0.000 -0.278) 0.727 4.748 ( 0.671 0.000 -0.278) 0.727 4.748 ( -0.671 0.000 0.278) 0.727 4.748 ( 0.671 0.000 0.278) 0.727 4.900 ( -0.580 0.000 -0.316) 0.661 4.900 ( 0.580 0.000 -0.316) 0.661 4.900 ( -0.580 0.000 0.316) 0.661 4.900 ( 0.580 0.000 0.316) 0.661 5.102 ( -0.364 0.000 -0.147) 0.393 5.102 ( 0.364 0.000 -0.147) 0.393 5.102 ( -0.364 0.000 0.147) 0.393 5.102 ( 0.364 0.000 0.147) 0.393 5.178 ( -0.217 0.000 -0.480) 0.526 5.178 ( 0.217 0.000 -0.480) 0.526 5.178 ( -0.217 0.000 0.480) 0.526 5.178 ( 0.217 0.000 0.480) 0.526 5.215 ( -0.029 0.000 -0.332) 0.333 5.215 ( 0.029 0.000 -0.332) 0.333 5.215 ( -0.029 0.000 0.332) 0.333 5.215 ( 0.029 0.000 0.332) 0.333 5.646 ( -1.513 0.000 -0.032) 1.514 5.646 ( -1.513 0.000 0.032) 1.514 5.646 ( 1.513 0.000 -0.032) 1.514 5.646 ( 1.513 0.000 0.032) 1.514 7.828 ( -0.159 0.000 -0.110) 0.193 7.828 ( 0.159 0.000 -0.110) 0.193 7.828 ( -0.159 0.000 0.110) 0.193 7.828 ( 0.159 0.000 0.110) 0.193 7.962 ( -0.123 0.000 -0.219) 0.251 7.962 ( -0.123 0.000 0.219) 0.251 7.962 ( 0.123 0.000 -0.219) 0.251 7.962 ( 0.123 0.000 0.219) 0.251 8.072 ( -0.504 0.000 -0.255) 0.564 8.072 ( -0.504 0.000 0.255) 0.564 8.072 ( 0.504 0.000 -0.255) 0.564 8.072 ( 0.504 0.000 0.255) 0.564 ======================= Grid point 98 (37/40) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 0.000 0.000) 0.000 0.850 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 -0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.071 ( 0.000 0.000 0.000) 0.000 1.071 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 -0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 -0.000 0.000) 0.000 1.446 ( 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 1.566 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.213 ( 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 2.377 ( 0.000 -0.000 -0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.821 ( 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 3.654 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 4.295 ( 0.000 0.000 0.000) 0.000 4.295 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.772 ( 0.000 0.000 0.000) 0.000 4.772 ( 0.000 0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 4.881 ( 0.000 0.000 0.000) 0.000 4.881 ( 0.000 0.000 0.000) 0.000 5.103 ( 0.000 0.000 0.000) 0.000 5.103 ( 0.000 0.000 0.000) 0.000 5.125 ( 0.000 0.000 0.000) 0.000 5.125 ( 0.000 0.000 0.000) 0.000 5.185 ( 0.000 0.000 0.000) 0.000 5.185 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.212 ( 0.000 0.000 0.000) 0.000 5.212 ( 0.000 0.000 0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 5.718 ( 0.000 0.000 0.000) 0.000 5.718 ( 0.000 0.000 0.000) 0.000 7.864 ( 0.000 0.000 0.000) 0.000 7.864 ( 0.000 0.000 0.000) 0.000 7.869 ( 0.000 0.000 0.000) 0.000 7.869 ( 0.000 0.000 0.000) 0.000 7.935 ( 0.000 0.000 0.000) 0.000 7.935 ( 0.000 0.000 0.000) 0.000 7.972 ( 0.000 0.000 0.000) 0.000 7.972 ( 0.000 0.000 0.000) 0.000 8.102 ( 0.000 0.000 0.000) 0.000 8.102 ( 0.000 0.000 0.000) 0.000 8.167 ( 0.000 0.000 0.000) 0.000 8.167 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 102 (38/40) ======================= q-point: ( 0.17 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -1.059 0.000 -0.367) 1.121 0.843 ( -1.059 0.000 0.367) 1.121 0.929 ( 0.501 0.000 -0.406) 0.645 0.929 ( 0.501 0.000 0.406) 0.645 1.016 ( 1.572 0.000 -1.317) 2.051 1.016 ( 1.572 0.000 1.317) 2.051 1.057 ( 2.263 0.000 -0.094) 2.265 1.057 ( 2.263 0.000 0.094) 2.265 1.117 ( 5.370 0.000 -1.721) 5.639 1.117 ( 5.370 0.000 1.721) 5.639 1.164 ( 5.793 0.000 -1.020) 5.882 1.164 ( 5.793 0.000 1.020) 5.882 1.191 ( 5.165 0.000 -0.700) 5.212 1.191 ( 5.165 0.000 0.700) 5.212 1.362 ( -0.954 0.000 -0.161) 0.967 1.362 ( -0.954 0.000 0.161) 0.967 1.457 ( 1.007 0.000 -0.872) 1.332 1.457 ( 1.007 0.000 0.872) 1.332 1.528 ( 0.990 0.000 -0.718) 1.223 1.528 ( 0.990 0.000 0.718) 1.223 1.569 ( 0.213 0.000 -1.149) 1.169 1.569 ( 0.213 0.000 1.149) 1.169 1.635 ( 2.204 0.000 -2.117) 3.056 1.635 ( 2.204 0.000 2.117) 3.056 1.700 ( 1.380 0.000 -0.663) 1.531 1.700 ( 1.380 0.000 0.663) 1.531 1.847 ( 0.389 0.000 -0.690) 0.792 1.847 ( 0.389 0.000 0.690) 0.792 1.913 ( 2.544 0.000 -0.130) 2.547 1.913 ( 2.544 0.000 0.130) 2.547 2.043 ( -1.389 0.000 -0.245) 1.410 2.043 ( -1.389 0.000 0.245) 1.410 2.119 ( -0.014 0.000 -0.947) 0.947 2.119 ( -0.014 0.000 0.947) 0.947 2.178 ( -1.339 0.000 -1.661) 2.133 2.178 ( -1.339 0.000 1.661) 2.133 2.219 ( 0.636 0.000 -0.600) 0.874 2.219 ( 0.636 0.000 0.600) 0.874 2.297 ( -0.150 0.000 -2.342) 2.347 2.297 ( -0.150 0.000 2.342) 2.347 2.374 ( -0.197 0.000 -0.841) 0.864 2.374 ( -0.197 0.000 0.841) 0.864 2.538 ( -1.493 0.000 -0.154) 1.501 2.538 ( -1.493 0.000 0.154) 1.501 2.788 ( 1.363 0.000 -0.093) 1.367 2.788 ( 1.363 0.000 0.093) 1.367 2.851 ( 2.433 0.000 -0.060) 2.434 2.851 ( 2.433 0.000 0.060) 2.434 3.251 ( -0.136 0.000 -0.063) 0.150 3.251 ( -0.136 0.000 0.063) 0.150 3.623 ( -4.540 0.000 -0.055) 4.540 3.623 ( -4.540 0.000 0.055) 4.540 3.648 ( -0.691 0.000 -0.062) 0.694 3.648 ( -0.691 0.000 0.062) 0.694 3.780 ( -2.326 0.000 -0.187) 2.334 3.780 ( -2.326 0.000 0.187) 2.334 4.322 ( 2.480 0.000 -0.123) 2.483 4.322 ( 2.480 0.000 0.123) 2.483 4.641 ( -3.872 0.000 -0.147) 3.875 4.641 ( -3.872 0.000 0.147) 3.875 4.745 ( -0.283 0.000 -0.153) 0.321 4.745 ( -0.283 0.000 0.153) 0.321 4.780 ( -0.123 0.000 -0.729) 0.740 4.780 ( -0.123 0.000 0.729) 0.740 4.839 ( 1.575 0.000 -0.990) 1.861 4.839 ( 1.575 0.000 0.990) 1.861 4.887 ( 0.585 0.000 -0.055) 0.588 4.887 ( 0.585 0.000 0.055) 0.588 5.102 ( -0.103 0.000 -0.101) 0.144 5.102 ( -0.103 0.000 0.101) 0.144 5.123 ( -0.265 0.000 -0.056) 0.270 5.123 ( -0.265 0.000 0.056) 0.270 5.179 ( -0.353 0.000 -0.572) 0.672 5.179 ( -0.353 0.000 0.572) 0.672 5.188 ( -0.123 0.000 -0.461) 0.478 5.188 ( -0.123 0.000 0.461) 0.478 5.207 ( 0.349 0.000 -0.310) 0.467 5.207 ( 0.349 0.000 0.310) 0.467 5.212 ( 0.013 0.000 -0.237) 0.237 5.212 ( 0.013 0.000 0.237) 0.237 5.606 ( 0.405 0.000 -0.004) 0.405 5.606 ( 0.405 0.000 0.004) 0.405 5.707 ( -1.040 0.000 -0.052) 1.042 5.707 ( -1.040 0.000 0.052) 1.042 7.852 ( -0.958 0.000 -0.031) 0.959 7.852 ( -0.958 0.000 0.031) 0.959 7.862 ( -0.780 0.000 -0.066) 0.782 7.862 ( -0.780 0.000 0.066) 0.782 7.941 ( 0.513 0.000 -0.046) 0.515 7.941 ( 0.513 0.000 0.046) 0.515 7.973 ( -0.009 0.000 -0.074) 0.075 7.973 ( -0.009 0.000 0.074) 0.075 8.090 ( -1.016 0.000 -0.061) 1.018 8.090 ( -1.016 0.000 0.061) 1.018 8.146 ( -1.871 0.000 -0.039) 1.871 8.146 ( -1.871 0.000 0.039) 1.871 ======================= Grid point 106 (39/40) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -0.429 0.000 -1.105) 1.185 0.825 ( -0.429 0.000 1.105) 1.185 0.932 ( -0.506 0.000 -0.664) 0.835 0.932 ( -0.506 0.000 0.664) 0.835 1.054 ( 2.034 0.000 -1.744) 2.679 1.054 ( 2.034 0.000 1.744) 2.679 1.120 ( 3.147 0.000 -0.744) 3.234 1.120 ( 3.147 0.000 0.744) 3.234 1.167 ( 0.911 0.000 -1.398) 1.669 1.167 ( 0.911 0.000 1.398) 1.669 1.263 ( 4.821 0.000 -4.434) 6.550 1.263 ( 4.821 0.000 4.434) 6.550 1.323 ( 1.712 0.000 -0.591) 1.811 1.323 ( 1.712 0.000 0.591) 1.811 1.373 ( 2.247 0.000 -1.769) 2.859 1.373 ( 2.247 0.000 1.769) 2.859 1.484 ( 1.222 0.000 -0.038) 1.222 1.484 ( 1.222 0.000 0.038) 1.222 1.548 ( 0.627 0.000 -1.028) 1.204 1.548 ( 0.627 0.000 1.028) 1.204 1.576 ( 1.714 0.000 -1.398) 2.212 1.576 ( 1.714 0.000 1.398) 2.212 1.681 ( 1.774 -0.000 -4.203) 4.562 1.681 ( 1.774 0.000 4.203) 4.562 1.754 ( 3.980 0.000 -1.583) 4.283 1.754 ( 3.980 0.000 1.583) 4.283 1.855 ( 0.178 0.000 -0.039) 0.182 1.855 ( 0.178 0.000 0.039) 0.182 1.960 ( 1.402 0.000 -0.036) 1.403 1.960 ( 1.402 0.000 0.036) 1.403 2.027 ( 0.372 0.000 -0.059) 0.377 2.027 ( 0.372 -0.000 0.059) 0.377 2.113 ( -0.574 0.000 -1.513) 1.618 2.113 ( -0.574 0.000 1.513) 1.618 2.146 ( -2.071 0.000 -1.809) 2.750 2.146 ( -2.071 0.000 1.809) 2.750 2.239 ( 1.217 0.000 -1.230) 1.731 2.239 ( 1.217 0.000 1.230) 1.731 2.287 ( -0.800 0.000 -2.432) 2.560 2.287 ( -0.800 0.000 2.432) 2.560 2.381 ( 1.276 0.000 -0.720) 1.465 2.381 ( 1.276 0.000 0.720) 1.465 2.496 ( -2.576 0.000 -0.170) 2.581 2.496 ( -2.576 0.000 0.170) 2.581 2.827 ( 2.287 0.000 -0.059) 2.288 2.827 ( 2.287 0.000 0.059) 2.288 2.894 ( 1.016 0.000 -0.035) 1.016 2.894 ( 1.016 0.000 0.035) 1.016 3.269 ( 2.492 0.000 -0.127) 2.496 3.269 ( 2.492 0.000 0.127) 2.496 3.502 ( -6.859 0.000 -0.064) 6.859 3.502 ( -6.859 0.000 0.064) 6.859 3.640 ( 0.151 0.000 -0.121) 0.194 3.640 ( 0.151 0.000 0.121) 0.194 3.719 ( -3.212 0.000 -0.179) 3.217 3.719 ( -3.212 0.000 0.179) 3.217 4.386 ( 3.569 0.000 -0.142) 3.572 4.386 ( 3.569 0.000 0.142) 3.572 4.553 ( -4.451 0.000 -0.153) 4.453 4.553 ( -4.451 0.000 0.153) 4.453 4.741 ( -0.003 0.000 -0.230) 0.230 4.741 ( -0.003 0.000 0.230) 0.230 4.766 ( -0.957 0.000 -0.401) 1.038 4.766 ( -0.957 0.000 0.401) 1.038 4.876 ( 1.684 0.000 -0.636) 1.800 4.876 ( 1.684 0.000 0.636) 1.800 4.900 ( 0.487 0.000 -0.140) 0.507 4.900 ( 0.487 0.000 0.140) 0.507 5.100 ( -0.067 0.000 -0.155) 0.169 5.100 ( -0.067 0.000 0.155) 0.169 5.113 ( -0.596 0.000 -0.062) 0.599 5.113 ( -0.596 0.000 0.062) 0.599 5.175 ( -0.027 0.000 -0.630) 0.630 5.175 ( -0.027 0.000 0.630) 0.630 5.184 ( -0.297 0.000 -0.036) 0.299 5.184 ( -0.297 0.000 0.036) 0.299 5.212 ( 0.164 0.000 -0.098) 0.191 5.212 ( 0.164 0.000 0.098) 0.191 5.215 ( 0.157 0.000 -0.353) 0.386 5.215 ( 0.157 0.000 0.353) 0.386 5.620 ( 0.964 0.000 -0.006) 0.964 5.620 ( 0.964 0.000 0.006) 0.964 5.679 ( -1.623 0.000 -0.041) 1.624 5.679 ( -1.623 0.000 0.041) 1.624 7.833 ( -0.716 0.000 -0.085) 0.721 7.833 ( -0.716 0.000 0.085) 0.721 7.842 ( -0.991 0.000 -0.098) 0.996 7.842 ( -0.991 0.000 0.098) 0.996 7.952 ( 0.352 0.000 -0.066) 0.358 7.952 ( 0.352 0.000 0.066) 0.358 7.971 ( -0.057 0.000 -0.191) 0.199 7.971 ( -0.057 0.000 0.191) 0.199 8.070 ( -0.757 0.000 -0.079) 0.761 8.070 ( -0.757 0.000 0.079) 0.761 8.103 ( -1.970 0.000 -0.085) 1.972 8.103 ( -1.970 0.000 0.085) 1.972 ======================= Grid point 110 (40/40) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 0.000 0.000 -2.219) 2.219 0.822 ( 0.000 0.000 2.219) 2.219 0.924 ( 0.000 -0.000 -1.672) 1.672 0.924 ( 0.000 0.000 1.672) 1.672 1.078 ( 0.000 0.000 -1.546) 1.546 1.078 ( 0.000 0.000 1.546) 1.546 1.163 ( 0.000 0.000 -1.081) 1.081 1.163 ( 0.000 0.000 1.081) 1.081 1.171 ( 0.000 0.000 -0.859) 0.859 1.171 ( -0.000 0.000 0.859) 0.859 1.309 ( 0.000 0.000 -4.895) 4.895 1.309 ( 0.000 0.000 4.895) 4.895 1.357 ( -0.000 0.000 -1.932) 1.932 1.357 ( 0.000 0.000 1.932) 1.932 1.371 ( 0.000 -0.000 -4.124) 4.124 1.371 ( 0.000 -0.000 4.124) 4.124 1.501 ( 0.000 0.000 -0.803) 0.803 1.501 ( 0.000 0.000 0.803) 0.803 1.544 ( 0.000 0.000 -1.061) 1.061 1.544 ( 0.000 0.000 1.061) 1.061 1.610 ( 0.000 0.000 -3.809) 3.809 1.610 ( 0.000 0.000 3.809) 3.809 1.698 ( 0.000 0.000 -3.950) 3.950 1.698 ( 0.000 -0.000 3.950) 3.950 1.834 ( -0.000 0.000 -1.917) 1.917 1.834 ( -0.000 0.000 1.917) 1.917 1.840 ( 0.000 -0.000 -1.815) 1.815 1.840 ( 0.000 0.000 1.815) 1.815 1.977 ( 0.000 0.000 -0.055) 0.055 1.977 ( 0.000 0.000 0.055) 0.055 2.038 ( 0.000 0.000 -0.220) 0.220 2.038 ( 0.000 0.000 0.220) 0.220 2.106 ( -0.000 0.000 -0.793) 0.793 2.106 ( -0.000 0.000 0.793) 0.793 2.107 ( 0.000 0.000 -2.175) 2.175 2.107 ( 0.000 0.000 2.175) 2.175 2.263 ( 0.000 0.000 -2.249) 2.249 2.263 ( 0.000 0.000 2.249) 2.249 2.268 ( 0.000 0.000 -0.757) 0.757 2.268 ( 0.000 0.000 0.757) 0.757 2.420 ( 0.000 -0.000 -0.067) 0.067 2.420 ( -0.000 0.000 0.067) 0.067 2.446 ( 0.000 0.000 -0.077) 0.077 2.446 ( 0.000 0.000 0.077) 0.077 2.866 ( 0.000 0.000 -0.099) 0.099 2.866 ( 0.000 0.000 0.099) 0.099 2.889 ( 0.000 0.000 -0.109) 0.109 2.889 ( -0.000 0.000 0.109) 0.109 3.360 ( 0.000 0.000 -0.150) 0.150 3.360 ( 0.000 0.000 0.150) 0.150 3.364 ( -0.000 0.000 -0.075) 0.075 3.364 ( -0.000 0.000 0.075) 0.075 3.661 ( -0.000 0.000 -0.289) 0.289 3.661 ( -0.000 0.000 0.289) 0.289 3.664 ( 0.000 0.000 -0.007) 0.007 3.664 ( 0.000 0.000 0.007) 0.007 4.465 ( 0.000 0.000 -0.173) 0.173 4.465 ( 0.000 0.000 0.173) 0.173 4.465 ( -0.000 0.000 -0.091) 0.091 4.465 ( -0.000 0.000 0.091) 0.091 4.747 ( 0.000 0.000 -0.220) 0.220 4.747 ( 0.000 0.000 0.220) 0.220 4.749 ( -0.000 0.000 -0.313) 0.313 4.749 ( -0.000 0.000 0.313) 0.313 4.900 ( 0.000 0.000 -0.326) 0.326 4.900 ( 0.000 0.000 0.326) 0.326 4.900 ( -0.000 0.000 -0.308) 0.308 4.900 ( -0.000 0.000 0.308) 0.308 5.102 ( 0.000 0.000 -0.144) 0.144 5.102 ( 0.000 0.000 0.144) 0.144 5.103 ( 0.000 0.000 -0.148) 0.148 5.103 ( -0.000 0.000 0.148) 0.148 5.176 ( 0.000 0.000 -0.446) 0.446 5.176 ( 0.000 0.000 0.446) 0.446 5.179 ( -0.000 0.000 -0.512) 0.512 5.179 ( -0.000 0.000 0.512) 0.512 5.214 ( 0.000 0.000 -0.319) 0.319 5.214 ( -0.000 0.000 0.319) 0.319 5.216 ( 0.000 0.000 -0.344) 0.344 5.216 ( 0.000 0.000 0.344) 0.344 5.645 ( -0.000 0.000 -0.019) 0.019 5.645 ( -0.000 0.000 0.019) 0.019 5.646 ( 0.000 0.000 -0.015) 0.015 5.646 ( 0.000 0.000 0.015) 0.015 7.828 ( -0.000 0.000 -0.139) 0.139 7.828 ( -0.000 0.000 0.139) 0.139 7.828 ( 0.000 0.000 -0.081) 0.081 7.828 ( 0.000 0.000 0.081) 0.081 7.954 ( 0.000 0.000 -0.044) 0.044 7.954 ( 0.000 0.000 0.044) 0.044 7.972 ( 0.000 0.000 -0.290) 0.290 7.972 ( 0.000 0.000 0.290) 0.290 8.063 ( 0.000 0.000 -0.117) 0.117 8.063 ( 0.000 0.000 0.117) 0.117 8.080 ( 0.000 0.000 -0.159) 0.159 8.080 ( 0.000 0.000 0.159) 0.159 =================== 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 3/9216 10.0 11.297 5.407 18.204 0.000 0.000 0.000 3/9216 20.0 3.343 0.990 5.554 0.000 0.000 0.000 3/9216 30.0 2.079 0.509 3.416 0.000 0.000 0.000 3/9216 40.0 1.571 0.346 2.582 0.000 0.000 0.000 3/9216 50.0 1.284 0.264 2.110 0.000 0.000 0.000 3/9216 60.0 1.092 0.214 1.792 0.000 0.000 0.000 3/9216 70.0 0.952 0.180 1.560 0.000 0.000 0.000 3/9216 80.0 0.844 0.156 1.381 0.000 0.000 0.000 3/9216 90.0 0.759 0.137 1.239 0.000 0.000 0.000 3/9216 100.0 0.689 0.123 1.124 0.000 0.000 0.000 3/9216 110.0 0.631 0.111 1.028 0.000 0.000 0.000 3/9216 120.0 0.582 0.102 0.947 0.000 0.000 0.000 3/9216 130.0 0.540 0.094 0.878 0.000 0.000 0.000 3/9216 140.0 0.504 0.087 0.818 0.000 0.000 0.000 3/9216 150.0 0.472 0.081 0.766 0.000 0.000 0.000 3/9216 160.0 0.444 0.076 0.720 0.000 0.000 0.000 3/9216 170.0 0.420 0.071 0.679 0.000 0.000 0.000 3/9216 180.0 0.397 0.067 0.643 0.000 0.000 0.000 3/9216 190.0 0.377 0.064 0.610 0.000 0.000 0.000 3/9216 200.0 0.359 0.061 0.581 0.000 0.000 0.000 3/9216 210.0 0.343 0.058 0.554 0.000 0.000 0.000 3/9216 220.0 0.328 0.055 0.529 0.000 0.000 0.000 3/9216 230.0 0.314 0.053 0.507 0.000 0.000 0.000 3/9216 240.0 0.302 0.050 0.486 0.000 0.000 0.000 3/9216 250.0 0.290 0.048 0.467 0.000 0.000 0.000 3/9216 260.0 0.279 0.046 0.450 0.000 0.000 0.000 3/9216 270.0 0.269 0.045 0.434 0.000 0.000 0.000 3/9216 280.0 0.260 0.043 0.418 0.000 0.000 0.000 3/9216 290.0 0.251 0.042 0.404 0.000 0.000 0.000 3/9216 300.0 0.243 0.040 0.391 0.000 0.000 0.000 3/9216 310.0 0.235 0.039 0.379 0.000 0.000 0.000 3/9216 320.0 0.228 0.038 0.367 0.000 0.000 0.000 3/9216 330.0 0.222 0.037 0.356 0.000 0.000 0.000 3/9216 340.0 0.215 0.036 0.346 0.000 0.000 0.000 3/9216 350.0 0.209 0.035 0.336 0.000 0.000 0.000 3/9216 360.0 0.204 0.034 0.327 0.000 0.000 0.000 3/9216 370.0 0.198 0.033 0.318 0.000 0.000 0.000 3/9216 380.0 0.193 0.032 0.310 0.000 0.000 0.000 3/9216 390.0 0.188 0.031 0.302 0.000 0.000 0.000 3/9216 400.0 0.184 0.030 0.295 0.000 0.000 0.000 3/9216 410.0 0.179 0.029 0.288 0.000 0.000 0.000 3/9216 420.0 0.175 0.029 0.281 0.000 0.000 0.000 3/9216 430.0 0.171 0.028 0.274 0.000 0.000 0.000 3/9216 440.0 0.167 0.027 0.268 0.000 0.000 0.000 3/9216 450.0 0.164 0.027 0.262 0.000 0.000 0.000 3/9216 460.0 0.160 0.026 0.257 0.000 0.000 0.000 3/9216 470.0 0.157 0.026 0.251 0.000 0.000 0.000 3/9216 480.0 0.154 0.025 0.246 0.000 0.000 0.000 3/9216 490.0 0.150 0.025 0.241 0.000 0.000 0.000 3/9216 500.0 0.148 0.024 0.236 0.000 0.000 0.000 3/9216 510.0 0.145 0.024 0.232 0.000 0.000 0.000 3/9216 520.0 0.142 0.023 0.227 0.000 0.000 0.000 3/9216 530.0 0.139 0.023 0.223 0.000 0.000 0.000 3/9216 540.0 0.137 0.022 0.219 0.000 0.000 0.000 3/9216 550.0 0.134 0.022 0.215 0.000 0.000 0.000 3/9216 560.0 0.132 0.022 0.211 0.000 0.000 0.000 3/9216 570.0 0.130 0.021 0.208 0.000 0.000 0.000 3/9216 580.0 0.127 0.021 0.204 0.000 0.000 0.000 3/9216 590.0 0.125 0.020 0.201 0.000 0.000 0.000 3/9216 600.0 0.123 0.020 0.197 0.000 0.000 0.000 3/9216 610.0 0.121 0.020 0.194 0.000 0.000 0.000 3/9216 620.0 0.119 0.019 0.191 0.000 0.000 0.000 3/9216 630.0 0.117 0.019 0.188 0.000 0.000 0.000 3/9216 640.0 0.116 0.019 0.185 0.000 0.000 0.000 3/9216 650.0 0.114 0.019 0.182 0.000 0.000 0.000 3/9216 660.0 0.112 0.018 0.180 0.000 0.000 0.000 3/9216 670.0 0.111 0.018 0.177 0.000 0.000 0.000 3/9216 680.0 0.109 0.018 0.174 0.000 0.000 0.000 3/9216 690.0 0.107 0.018 0.172 0.000 0.000 0.000 3/9216 700.0 0.106 0.017 0.169 0.000 0.000 0.000 3/9216 710.0 0.104 0.017 0.167 0.000 0.000 0.000 3/9216 720.0 0.103 0.017 0.165 0.000 0.000 0.000 3/9216 730.0 0.102 0.017 0.163 0.000 0.000 0.000 3/9216 740.0 0.100 0.016 0.160 0.000 0.000 0.000 3/9216 750.0 0.099 0.016 0.158 0.000 0.000 0.000 3/9216 760.0 0.098 0.016 0.156 0.000 0.000 0.000 3/9216 770.0 0.096 0.016 0.154 0.000 0.000 0.000 3/9216 780.0 0.095 0.015 0.152 0.000 0.000 0.000 3/9216 790.0 0.094 0.015 0.150 0.000 0.000 0.000 3/9216 800.0 0.093 0.015 0.148 0.000 0.000 0.000 3/9216 810.0 0.092 0.015 0.147 0.000 0.000 0.000 3/9216 820.0 0.091 0.015 0.145 0.000 0.000 0.000 3/9216 830.0 0.089 0.015 0.143 0.000 0.000 0.000 3/9216 840.0 0.088 0.014 0.141 0.000 0.000 0.000 3/9216 850.0 0.087 0.014 0.140 0.000 0.000 0.000 3/9216 860.0 0.086 0.014 0.138 0.000 0.000 0.000 3/9216 870.0 0.085 0.014 0.137 0.000 0.000 0.000 3/9216 880.0 0.084 0.014 0.135 0.000 0.000 0.000 3/9216 890.0 0.083 0.014 0.134 0.000 0.000 0.000 3/9216 900.0 0.083 0.013 0.132 0.000 0.000 0.000 3/9216 910.0 0.082 0.013 0.131 0.000 0.000 0.000 3/9216 920.0 0.081 0.013 0.129 0.000 0.000 0.000 3/9216 930.0 0.080 0.013 0.128 0.000 0.000 0.000 3/9216 940.0 0.079 0.013 0.126 0.000 0.000 0.000 3/9216 950.0 0.078 0.013 0.125 0.000 0.000 0.000 3/9216 960.0 0.077 0.013 0.124 0.000 0.000 0.000 3/9216 970.0 0.077 0.012 0.123 0.000 0.000 0.000 3/9216 980.0 0.076 0.012 0.121 0.000 0.000 0.000 3/9216 990.0 0.075 0.012 0.120 0.000 0.000 0.000 3/9216 1000.0 0.074 0.012 0.119 0.000 0.000 0.000 3/9216 Thermal conductivity related properties were written into "kappa-m628.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:47:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|