----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:13:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.707711354999999 4.707711354999999 14.193008740000000 b 4.707711354999999 -4.707711354999999 14.193008740000000 c 4.707711354999999 4.707711354999999 -14.193008740000000 Atomic positions (fractional): *1 Pr 0.41773639435199 0.91773639435199 0.50000000000000 140.908 *2 Pr 0.99355980574827 0.62500000000000 0.86855980574827 140.908 3 Pr 0.33226360564801 0.33226360564801 0.00000000000000 140.908 *4 Pr 0.03571104673652 0.91891501477934 0.37306184292612 140.908 5 Pr 0.54585317185322 0.66264920381040 0.62693815707388 140.908 6 Pr 0.75644019425173 0.12500000000000 0.13144019425173 140.908 7 Pr 0.33735079618960 0.96428895326348 0.88320396804282 140.908 8 Pr 0.66773639435199 0.66773639435199 0.00000000000000 140.908 9 Pr 0.37500000000000 0.24355980574827 0.36855980574827 140.908 10 Pr 0.87500000000000 0.00644019425173 0.63144019425173 140.908 11 Pr 0.08108498522066 0.45414682814678 0.11679603195718 140.908 12 Pr 0.08226360564801 0.58226360564801 0.50000000000000 140.908 13 Pr 0.66891501477934 0.28571104673652 0.87306184292612 140.908 14 Pr 0.71428895326348 0.58735079618960 0.38320396804282 140.908 15 Pr 0.20414682814678 0.33108498522066 0.61679603195718 140.908 16 Pr 0.41264920381040 0.79585317185322 0.12693815707388 140.908 *17 Te 0.50904808280287 0.26052720532204 0.90555199060796 127.600 *18 Te 0.72241675494565 0.82259221300635 0.74802463732403 127.600 19 Te 0.35497521471408 0.60349609219492 0.09444800939204 127.600 20 Te 0.24095191719713 0.64650390780508 0.25147912251916 127.600 21 Te 0.39502478528592 0.98947279467796 0.74852087748084 127.600 22 Te 0.67543242431768 0.42740778699365 0.39982454193930 127.600 23 Te 0.07456757568232 0.97439211762162 0.25197536267597 127.600 *24 Te 0.84517514675385 0.58933388786529 0.90456179941369 127.600 25 Te 0.02758324505435 0.27560788237838 0.60017545806070 127.600 26 Te 0.05938665265984 0.15482485324615 0.74415874111144 127.600 27 Te 0.68477208845160 0.94061334734016 0.09543820058631 127.600 28 Te 0.57259221300635 0.97241675494565 0.24802463732403 127.600 29 Te 0.72439211762162 0.32456757568232 0.75197536267597 127.600 30 Te 0.01052720532204 0.75904808280287 0.40555199060796 127.600 31 Te 0.41066611213471 0.31522791154840 0.25584125888856 127.600 32 Te 0.17740778699365 0.92543242431768 0.89982454193930 127.600 33 Te 0.35349609219492 0.60497521471408 0.59444800939204 127.600 34 Te 0.39650390780508 0.49095191719713 0.75147912251916 127.600 35 Te 0.02560788237838 0.27758324505435 0.10017545806070 127.600 36 Te 0.90482485324615 0.30938665265984 0.24415874111144 127.600 37 Te 0.06522791154840 0.66066611213471 0.75584125888856 127.600 38 Te 0.33933388786529 0.09517514675385 0.40456179941369 127.600 39 Te 0.73947279467796 0.64502478528592 0.24852087748084 127.600 40 Te 0.69061334734016 0.93477208845160 0.59543820058631 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.415422709999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.415422709999998 0.000000000000000 c 0.000000000000000 0.000000000000000 28.386017480000000 Atomic positions (fractional): *1 Pr 0.50000000000000 0.00000000000000 0.41773639435199 140.908 > 1 *2 Pr 0.25000000000000 0.61855980574827 0.37500000000000 140.908 > 2 3 Pr 0.00000000000000 0.00000000000000 0.33226360564801 140.908 > 3 *4 Pr 0.62813290548447 0.74492893744165 0.29078210929487 140.908 > 4 5 Pr 0.37186709451553 0.25507106255835 0.29078210929487 140.908 > 5 6 Pr 0.75000000000000 0.38144019425173 0.37500000000000 140.908 > 6 7 Pr 0.75507106255835 0.12813290548447 0.20921789070513 140.908 > 7 8 Pr 0.50000000000000 0.50000000000000 0.16773639435199 140.908 > 8 9 Pr 0.11855980574827 0.25000000000000 0.12500000000000 140.908 > 9 10 Pr 0.88144019425173 0.75000000000000 0.12500000000000 140.908 > 10 11 Pr 0.24492893744165 0.87186709451553 0.20921789070513 140.908 > 11 12 Pr 0.50000000000000 0.00000000000000 0.08226360564801 140.908 > 12 13 Pr 0.24492893744165 0.62813290548447 0.04078210929487 140.908 > 13 14 Pr 0.12813290548447 0.25507106255835 0.45921789070513 140.908 > 14 15 Pr 0.87186709451553 0.74492893744165 0.45921789070513 140.908 > 15 16 Pr 0.75507106255835 0.37186709451553 0.04078210929487 140.908 > 16 17 Pr 0.00000000000000 0.50000000000000 0.91773639435199 140.908 > 1 18 Pr 0.75000000000000 0.11855980574827 0.87500000000000 140.908 > 2 19 Pr 0.50000000000000 0.50000000000000 0.83226360564801 140.908 > 3 20 Pr 0.12813290548447 0.24492893744165 0.79078210929487 140.908 > 4 21 Pr 0.87186709451553 0.75507106255835 0.79078210929487 140.908 > 5 22 Pr 0.25000000000000 0.88144019425173 0.87500000000000 140.908 > 6 23 Pr 0.25507106255835 0.62813290548447 0.70921789070513 140.908 > 7 24 Pr 0.00000000000000 0.00000000000000 0.66773639435199 140.908 > 8 25 Pr 0.61855980574827 0.75000000000000 0.62500000000000 140.908 > 9 26 Pr 0.38144019425173 0.25000000000000 0.62500000000000 140.908 > 10 27 Pr 0.74492893744165 0.37186709451553 0.70921789070513 140.908 > 11 28 Pr 0.00000000000000 0.50000000000000 0.58226360564801 140.908 > 12 29 Pr 0.74492893744165 0.12813290548447 0.54078210929487 140.908 > 13 30 Pr 0.62813290548447 0.75507106255835 0.95921789070513 140.908 > 14 31 Pr 0.37186709451553 0.24492893744165 0.95921789070513 140.908 > 15 32 Pr 0.25507106255835 0.87186709451553 0.54078210929487 140.908 > 16 *33 Te 0.82851555656356 0.07703643404440 0.43201164875848 127.600 > 17 *34 Te 0.42410004769237 0.32392458963166 0.39849216531398 127.600 > 18 35 Te 0.17148444343644 0.92296356595560 0.43201164875848 127.600 > 19 36 Te 0.32851555656356 0.92296356595560 0.31798835124152 127.600 > 20 37 Te 0.67148444343644 0.07703643404440 0.31798835124152 127.600 > 21 38 Te 0.07589995230763 0.32392458963166 0.35150783468602 127.600 > 22 39 Te 0.57589995230763 0.67607541036833 0.39849216531398 127.600 > 23 *40 Te 0.32436027026257 0.58020152915112 0.26497361760272 127.600 > 24 41 Te 0.92410004769237 0.67607541036833 0.35150783468602 127.600 > 25 42 Te 0.91979847084888 0.82436027026257 0.23502638239728 127.600 > 26 43 Te 0.67563972973743 0.41979847084888 0.26497361760272 127.600 > 27 44 Te 0.82392458963167 0.42410004769237 0.14849216531398 127.600 > 28 45 Te 0.17607541036833 0.57589995230763 0.14849216531398 127.600 > 29 46 Te 0.57703643404440 0.82851555656356 0.18201164875848 127.600 > 30 47 Te 0.08020152915112 0.17563972973743 0.23502638239728 127.600 > 31 48 Te 0.82392458963167 0.07589995230763 0.10150783468602 127.600 > 32 49 Te 0.42296356595560 0.17148444343644 0.18201164875848 127.600 > 33 50 Te 0.42296356595560 0.32851555656356 0.06798835124152 127.600 > 34 51 Te 0.17607541036833 0.92410004769237 0.10150783468602 127.600 > 35 52 Te 0.82436027026257 0.41979847084888 0.48502638239728 127.600 > 36 53 Te 0.17563972973743 0.58020152915112 0.48502638239728 127.600 > 37 54 Te 0.08020152915112 0.32436027026257 0.01497361760272 127.600 > 38 55 Te 0.57703643404440 0.67148444343644 0.06798835124152 127.600 > 39 56 Te 0.91979847084888 0.67563972973743 0.01497361760272 127.600 > 40 57 Te 0.32851555656356 0.57703643404440 0.93201164875848 127.600 > 17 58 Te 0.92410004769237 0.82392458963167 0.89849216531398 127.600 > 18 59 Te 0.67148444343644 0.42296356595560 0.93201164875848 127.600 > 19 60 Te 0.82851555656356 0.42296356595560 0.81798835124152 127.600 > 20 61 Te 0.17148444343644 0.57703643404440 0.81798835124152 127.600 > 21 62 Te 0.57589995230763 0.82392458963167 0.85150783468602 127.600 > 22 63 Te 0.07589995230763 0.17607541036833 0.89849216531398 127.600 > 23 64 Te 0.82436027026257 0.08020152915112 0.76497361760272 127.600 > 24 65 Te 0.42410004769237 0.17607541036833 0.85150783468602 127.600 > 25 66 Te 0.41979847084888 0.32436027026257 0.73502638239728 127.600 > 26 67 Te 0.17563972973743 0.91979847084888 0.76497361760272 127.600 > 27 68 Te 0.32392458963166 0.92410004769237 0.64849216531398 127.600 > 28 69 Te 0.67607541036833 0.07589995230763 0.64849216531398 127.600 > 29 70 Te 0.07703643404440 0.32851555656356 0.68201164875848 127.600 > 30 71 Te 0.58020152915112 0.67563972973743 0.73502638239728 127.600 > 31 72 Te 0.32392458963166 0.57589995230763 0.60150783468602 127.600 > 32 73 Te 0.92296356595560 0.67148444343644 0.68201164875848 127.600 > 33 74 Te 0.92296356595560 0.82851555656356 0.56798835124152 127.600 > 34 75 Te 0.67607541036833 0.42410004769237 0.60150783468602 127.600 > 35 76 Te 0.32436027026257 0.91979847084888 0.98502638239728 127.600 > 36 77 Te 0.67563972973743 0.08020152915112 0.98502638239728 127.600 > 37 78 Te 0.58020152915112 0.82436027026257 0.51497361760272 127.600 > 38 79 Te 0.07703643404440 0.17148444343644 0.56798835124152 127.600 > 39 80 Te 0.41979847084888 0.17563972973743 0.51497361760272 127.600 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.415422709999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.415422709999998 0.000000000000000 c 0.000000000000000 0.000000000000000 28.386017480000000 Atomic positions (fractional): *1 Pr 0.50000000000000 0.00000000000000 0.41773639435199 140.908 > 1 *2 Pr 0.25000000000000 0.61855980574827 0.37500000000000 140.908 > 2 3 Pr 0.00000000000000 0.00000000000000 0.33226360564801 140.908 > 3 *4 Pr 0.62813290548447 0.74492893744165 0.29078210929487 140.908 > 4 5 Pr 0.37186709451553 0.25507106255835 0.29078210929487 140.908 > 5 6 Pr 0.75000000000000 0.38144019425173 0.37500000000000 140.908 > 6 7 Pr 0.75507106255835 0.12813290548447 0.20921789070513 140.908 > 7 8 Pr 0.50000000000000 0.50000000000000 0.16773639435199 140.908 > 8 9 Pr 0.11855980574827 0.25000000000000 0.12500000000000 140.908 > 9 10 Pr 0.88144019425173 0.75000000000000 0.12500000000000 140.908 > 10 11 Pr 0.24492893744165 0.87186709451553 0.20921789070513 140.908 > 11 12 Pr 0.50000000000000 0.00000000000000 0.08226360564801 140.908 > 12 13 Pr 0.24492893744165 0.62813290548447 0.04078210929487 140.908 > 13 14 Pr 0.12813290548447 0.25507106255835 0.45921789070513 140.908 > 14 15 Pr 0.87186709451553 0.74492893744165 0.45921789070513 140.908 > 15 16 Pr 0.75507106255835 0.37186709451553 0.04078210929487 140.908 > 16 17 Pr 0.00000000000000 0.50000000000000 0.91773639435199 140.908 > 1 18 Pr 0.75000000000000 0.11855980574827 0.87500000000000 140.908 > 2 19 Pr 0.50000000000000 0.50000000000000 0.83226360564801 140.908 > 3 20 Pr 0.12813290548447 0.24492893744165 0.79078210929487 140.908 > 4 21 Pr 0.87186709451553 0.75507106255835 0.79078210929487 140.908 > 5 22 Pr 0.25000000000000 0.88144019425173 0.87500000000000 140.908 > 6 23 Pr 0.25507106255835 0.62813290548447 0.70921789070513 140.908 > 7 24 Pr 0.00000000000000 0.00000000000000 0.66773639435199 140.908 > 8 25 Pr 0.61855980574827 0.75000000000000 0.62500000000000 140.908 > 9 26 Pr 0.38144019425173 0.25000000000000 0.62500000000000 140.908 > 10 27 Pr 0.74492893744165 0.37186709451553 0.70921789070513 140.908 > 11 28 Pr 0.00000000000000 0.50000000000000 0.58226360564801 140.908 > 12 29 Pr 0.74492893744165 0.12813290548447 0.54078210929487 140.908 > 13 30 Pr 0.62813290548447 0.75507106255835 0.95921789070513 140.908 > 14 31 Pr 0.37186709451553 0.24492893744165 0.95921789070513 140.908 > 15 32 Pr 0.25507106255835 0.87186709451553 0.54078210929487 140.908 > 16 *33 Te 0.82851555656356 0.07703643404440 0.43201164875848 127.600 > 17 *34 Te 0.42410004769237 0.32392458963166 0.39849216531398 127.600 > 18 35 Te 0.17148444343644 0.92296356595560 0.43201164875848 127.600 > 19 36 Te 0.32851555656356 0.92296356595560 0.31798835124152 127.600 > 20 37 Te 0.67148444343644 0.07703643404440 0.31798835124152 127.600 > 21 38 Te 0.07589995230763 0.32392458963166 0.35150783468602 127.600 > 22 39 Te 0.57589995230763 0.67607541036833 0.39849216531398 127.600 > 23 *40 Te 0.32436027026257 0.58020152915112 0.26497361760272 127.600 > 24 41 Te 0.92410004769237 0.67607541036833 0.35150783468602 127.600 > 25 42 Te 0.91979847084888 0.82436027026257 0.23502638239728 127.600 > 26 43 Te 0.67563972973743 0.41979847084888 0.26497361760272 127.600 > 27 44 Te 0.82392458963167 0.42410004769237 0.14849216531398 127.600 > 28 45 Te 0.17607541036833 0.57589995230763 0.14849216531398 127.600 > 29 46 Te 0.57703643404440 0.82851555656356 0.18201164875848 127.600 > 30 47 Te 0.08020152915112 0.17563972973743 0.23502638239728 127.600 > 31 48 Te 0.82392458963167 0.07589995230763 0.10150783468602 127.600 > 32 49 Te 0.42296356595560 0.17148444343644 0.18201164875848 127.600 > 33 50 Te 0.42296356595560 0.32851555656356 0.06798835124152 127.600 > 34 51 Te 0.17607541036833 0.92410004769237 0.10150783468602 127.600 > 35 52 Te 0.82436027026257 0.41979847084888 0.48502638239728 127.600 > 36 53 Te 0.17563972973743 0.58020152915112 0.48502638239728 127.600 > 37 54 Te 0.08020152915112 0.32436027026257 0.01497361760272 127.600 > 38 55 Te 0.57703643404440 0.67148444343644 0.06798835124152 127.600 > 39 56 Te 0.91979847084888 0.67563972973743 0.01497361760272 127.600 > 40 57 Te 0.32851555656356 0.57703643404440 0.93201164875848 127.600 > 17 58 Te 0.92410004769237 0.82392458963167 0.89849216531398 127.600 > 18 59 Te 0.67148444343644 0.42296356595560 0.93201164875848 127.600 > 19 60 Te 0.82851555656356 0.42296356595560 0.81798835124152 127.600 > 20 61 Te 0.17148444343644 0.57703643404440 0.81798835124152 127.600 > 21 62 Te 0.57589995230763 0.82392458963167 0.85150783468602 127.600 > 22 63 Te 0.07589995230763 0.17607541036833 0.89849216531398 127.600 > 23 64 Te 0.82436027026257 0.08020152915112 0.76497361760272 127.600 > 24 65 Te 0.42410004769237 0.17607541036833 0.85150783468602 127.600 > 25 66 Te 0.41979847084888 0.32436027026257 0.73502638239728 127.600 > 26 67 Te 0.17563972973743 0.91979847084888 0.76497361760272 127.600 > 27 68 Te 0.32392458963166 0.92410004769237 0.64849216531398 127.600 > 28 69 Te 0.67607541036833 0.07589995230763 0.64849216531398 127.600 > 29 70 Te 0.07703643404440 0.32851555656356 0.68201164875848 127.600 > 30 71 Te 0.58020152915112 0.67563972973743 0.73502638239728 127.600 > 31 72 Te 0.32392458963166 0.57589995230763 0.60150783468602 127.600 > 32 73 Te 0.92296356595560 0.67148444343644 0.68201164875848 127.600 > 33 74 Te 0.92296356595560 0.82851555656356 0.56798835124152 127.600 > 34 75 Te 0.67607541036833 0.42410004769237 0.60150783468602 127.600 > 35 76 Te 0.32436027026257 0.91979847084888 0.98502638239728 127.600 > 36 77 Te 0.67563972973743 0.08020152915112 0.98502638239728 127.600 > 37 78 Te 0.58020152915112 0.82436027026257 0.51497361760272 127.600 > 38 79 Te 0.07703643404440 0.17148444343644 0.56798835124152 127.600 > 39 80 Te 0.41979847084888 0.17563972973743 0.51497361760272 127.600 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.4403612 0.0000000 0.0000000 0.0000000 15.4403612 0.0000000 0.0000000 0.0000000 14.7660118 -------------------------- Born effective charges -------------------------- 1 Pr 4.2202573 -0.4055205 0.0000000 0.1346654 3.7029401 0.0000000 0.0000000 0.0000000 4.4616798 2 Pr 4.4674351 0.0000000 -0.9959229 0.0000000 4.8789067 0.0000000 -0.4013573 0.0000000 4.1276365 3 Pr 4.2202573 0.4055205 0.0000000 -0.1346654 3.7029401 0.0000000 0.0000000 0.0000000 4.4616798 4 Pr 3.9598262 0.2452246 -0.1640819 0.2379907 4.1350825 -0.0452817 -0.1669269 0.1115358 3.5491240 5 Pr 3.9598262 0.2452246 0.1640819 0.2379907 4.1350825 0.0452817 0.1669269 -0.1115358 3.5491240 6 Pr 4.4674351 0.0000000 0.9959229 0.0000000 4.8789067 0.0000000 0.4013573 0.0000000 4.1276365 7 Pr 4.1350825 -0.2379907 -0.0452817 -0.2452246 3.9598262 0.1640819 0.1115358 0.1669269 3.5491240 8 Pr 3.7029401 0.1346654 0.0000000 -0.4055205 4.2202573 0.0000000 0.0000000 0.0000000 4.4616798 9 Pr 4.8789067 0.0000000 0.0000000 0.0000000 4.4674351 -0.9959229 0.0000000 -0.4013573 4.1276365 10 Pr 4.8789067 0.0000000 0.0000000 0.0000000 4.4674351 0.9959229 0.0000000 0.4013573 4.1276365 11 Pr 4.1350825 -0.2379907 0.0452817 -0.2452246 3.9598262 -0.1640819 -0.1115358 -0.1669269 3.5491240 12 Pr 3.7029401 -0.1346654 0.0000000 0.4055205 4.2202573 0.0000000 0.0000000 0.0000000 4.4616798 13 Pr 4.1350825 0.2379907 -0.0452817 0.2452246 3.9598262 -0.1640819 0.1115358 -0.1669269 3.5491240 14 Pr 3.9598262 -0.2452246 0.1640819 -0.2379907 4.1350825 -0.0452817 0.1669269 0.1115358 3.5491240 15 Pr 3.9598262 -0.2452246 -0.1640819 -0.2379907 4.1350825 0.0452817 -0.1669269 -0.1115358 3.5491240 16 Pr 4.1350825 0.2379907 0.0452817 0.2452246 3.9598262 0.1640819 -0.1115358 0.1669269 3.5491240 17 Te -2.9832437 -0.3638429 0.0694255 -0.1509407 -2.8161899 0.3307892 0.1325786 0.4162680 -2.6730826 18 Te -3.1710130 0.2704883 0.1961828 0.2634521 -2.9328710 0.3131854 0.5442539 0.3096349 -1.9594206 19 Te -2.9832437 -0.3638429 -0.0694255 -0.1509407 -2.8161899 -0.3307892 -0.1325786 -0.4162680 -2.6730826 20 Te -2.9832437 0.3638429 -0.0694255 0.1509407 -2.8161899 0.3307892 -0.1325786 0.4162680 -2.6730826 21 Te -2.9832437 0.3638429 0.0694255 0.1509407 -2.8161899 -0.3307892 0.1325786 -0.4162680 -2.6730826 22 Te -3.1710130 -0.2704883 0.1961828 -0.2634521 -2.9328710 -0.3131854 0.5442539 -0.3096349 -1.9594206 23 Te -3.1710130 0.2704883 -0.1961828 0.2634521 -2.9328710 -0.3131854 -0.5442539 -0.3096349 -1.9594206 24 Te -1.4720187 -0.0025120 0.5421500 0.3725445 -3.3543421 0.2622587 0.4415324 0.4668945 -3.2112789 25 Te -3.1710130 -0.2704883 -0.1961828 -0.2634521 -2.9328710 0.3131854 -0.5442539 0.3096349 -1.9594206 26 Te -3.3543421 -0.3725445 0.2622587 0.0025120 -1.4720187 -0.5421500 0.4668945 -0.4415324 -3.2112789 27 Te -1.4720187 -0.0025120 -0.5421500 0.3725445 -3.3543421 -0.2622587 -0.4415324 -0.4668945 -3.2112789 28 Te -2.9328710 0.2634521 0.3131854 0.2704883 -3.1710130 0.1961828 0.3096349 0.5442539 -1.9594206 29 Te -2.9328710 0.2634521 -0.3131854 0.2704883 -3.1710130 -0.1961828 -0.3096349 -0.5442539 -1.9594206 30 Te -2.8161899 -0.1509407 0.3307892 -0.3638429 -2.9832437 0.0694255 0.4162680 0.1325786 -2.6730826 31 Te -3.3543421 -0.3725445 -0.2622587 0.0025120 -1.4720187 0.5421500 -0.4668945 0.4415324 -3.2112789 32 Te -2.9328710 -0.2634521 -0.3131854 -0.2704883 -3.1710130 0.1961828 -0.3096349 0.5442539 -1.9594206 33 Te -2.8161899 -0.1509407 -0.3307892 -0.3638429 -2.9832437 -0.0694255 -0.4162680 -0.1325786 -2.6730826 34 Te -2.8161899 0.1509407 0.3307892 0.3638429 -2.9832437 -0.0694255 0.4162680 -0.1325786 -2.6730826 35 Te -2.9328710 -0.2634521 0.3131854 -0.2704883 -3.1710130 -0.1961828 0.3096349 -0.5442539 -1.9594206 36 Te -1.4720187 0.0025120 -0.5421500 -0.3725445 -3.3543421 0.2622587 -0.4415324 0.4668945 -3.2112789 37 Te -1.4720187 0.0025120 0.5421500 -0.3725445 -3.3543421 -0.2622587 0.4415324 -0.4668945 -3.2112789 38 Te -3.3543421 0.3725445 0.2622587 -0.0025120 -1.4720187 0.5421500 0.4668945 0.4415324 -3.2112789 39 Te -2.8161899 0.1509407 -0.3307892 0.3638429 -2.9832437 0.0694255 -0.4162680 0.1325786 -2.6730826 40 Te -3.3543421 0.3725445 -0.2622587 -0.0025120 -1.4720187 -0.5421500 -0.4668945 -0.4415324 -3.2112789 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.151 Solver_block: 200 / 640 - Time: 2.331 Solver_block: 300 / 640 - Time: 2.228 Solver_block: 400 / 640 - Time: 2.200 Solver_block: 500 / 640 - Time: 2.233 Solver_block: 600 / 640 - Time: 2.243 Solver_block: 640 / 640 - Time: 0.955 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.484 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:13:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:13:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.707711354999999 4.707711354999999 14.193008740000000 b 4.707711354999999 -4.707711354999999 14.193008740000000 c 4.707711354999999 4.707711354999999 -14.193008740000000 Atomic positions (fractional): 1 Pr 0.41773639435199 0.91773639435199 0.50000000000000 140.908 2 Pr 0.99355980574827 0.62500000000000 0.86855980574827 140.908 3 Pr 0.33226360564801 0.33226360564801 0.00000000000000 140.908 4 Pr 0.03571104673652 0.91891501477934 0.37306184292612 140.908 5 Pr 0.54585317185322 0.66264920381040 0.62693815707388 140.908 6 Pr 0.75644019425173 0.12500000000000 0.13144019425173 140.908 7 Pr 0.33735079618960 0.96428895326348 0.88320396804282 140.908 8 Pr 0.66773639435199 0.66773639435199 0.00000000000000 140.908 9 Pr 0.37500000000000 0.24355980574827 0.36855980574827 140.908 10 Pr 0.87500000000000 0.00644019425173 0.63144019425173 140.908 11 Pr 0.08108498522066 0.45414682814678 0.11679603195718 140.908 12 Pr 0.08226360564801 0.58226360564801 0.50000000000000 140.908 13 Pr 0.66891501477934 0.28571104673652 0.87306184292612 140.908 14 Pr 0.71428895326348 0.58735079618960 0.38320396804282 140.908 15 Pr 0.20414682814678 0.33108498522066 0.61679603195718 140.908 16 Pr 0.41264920381040 0.79585317185322 0.12693815707388 140.908 17 Te 0.50904808280287 0.26052720532204 0.90555199060796 127.600 18 Te 0.72241675494565 0.82259221300635 0.74802463732403 127.600 19 Te 0.35497521471408 0.60349609219492 0.09444800939204 127.600 20 Te 0.24095191719713 0.64650390780508 0.25147912251916 127.600 21 Te 0.39502478528592 0.98947279467796 0.74852087748084 127.600 22 Te 0.67543242431768 0.42740778699365 0.39982454193930 127.600 23 Te 0.07456757568232 0.97439211762162 0.25197536267597 127.600 24 Te 0.84517514675385 0.58933388786529 0.90456179941369 127.600 25 Te 0.02758324505435 0.27560788237838 0.60017545806070 127.600 26 Te 0.05938665265984 0.15482485324615 0.74415874111144 127.600 27 Te 0.68477208845160 0.94061334734016 0.09543820058631 127.600 28 Te 0.57259221300635 0.97241675494565 0.24802463732403 127.600 29 Te 0.72439211762162 0.32456757568232 0.75197536267597 127.600 30 Te 0.01052720532204 0.75904808280287 0.40555199060796 127.600 31 Te 0.41066611213471 0.31522791154840 0.25584125888856 127.600 32 Te 0.17740778699365 0.92543242431768 0.89982454193930 127.600 33 Te 0.35349609219492 0.60497521471408 0.59444800939204 127.600 34 Te 0.39650390780508 0.49095191719713 0.75147912251916 127.600 35 Te 0.02560788237838 0.27758324505435 0.10017545806070 127.600 36 Te 0.90482485324615 0.30938665265984 0.24415874111144 127.600 37 Te 0.06522791154840 0.66066611213471 0.75584125888856 127.600 38 Te 0.33933388786529 0.09517514675385 0.40456179941369 127.600 39 Te 0.73947279467796 0.64502478528592 0.24852087748084 127.600 40 Te 0.69061334734016 0.93477208845160 0.59543820058631 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.415422709999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.415422709999998 0.000000000000000 c 0.000000000000000 0.000000000000000 28.386017480000000 Atomic positions (fractional): 1 Pr 0.50000000000000 0.00000000000000 0.41773639435199 140.908 > 1 2 Pr 0.25000000000000 0.61855980574827 0.37500000000000 140.908 > 2 3 Pr 0.00000000000000 0.00000000000000 0.33226360564801 140.908 > 3 4 Pr 0.62813290548447 0.74492893744165 0.29078210929487 140.908 > 4 5 Pr 0.37186709451553 0.25507106255835 0.29078210929487 140.908 > 5 6 Pr 0.75000000000000 0.38144019425173 0.37500000000000 140.908 > 6 7 Pr 0.75507106255835 0.12813290548447 0.20921789070513 140.908 > 7 8 Pr 0.50000000000000 0.50000000000000 0.16773639435199 140.908 > 8 9 Pr 0.11855980574827 0.25000000000000 0.12500000000000 140.908 > 9 10 Pr 0.88144019425173 0.75000000000000 0.12500000000000 140.908 > 10 11 Pr 0.24492893744165 0.87186709451553 0.20921789070513 140.908 > 11 12 Pr 0.50000000000000 0.00000000000000 0.08226360564801 140.908 > 12 13 Pr 0.24492893744165 0.62813290548447 0.04078210929487 140.908 > 13 14 Pr 0.12813290548447 0.25507106255835 0.45921789070513 140.908 > 14 15 Pr 0.87186709451553 0.74492893744165 0.45921789070513 140.908 > 15 16 Pr 0.75507106255835 0.37186709451553 0.04078210929487 140.908 > 16 17 Pr 0.00000000000000 0.50000000000000 0.91773639435199 140.908 > 1 18 Pr 0.75000000000000 0.11855980574827 0.87500000000000 140.908 > 2 19 Pr 0.50000000000000 0.50000000000000 0.83226360564801 140.908 > 3 20 Pr 0.12813290548447 0.24492893744165 0.79078210929487 140.908 > 4 21 Pr 0.87186709451553 0.75507106255835 0.79078210929487 140.908 > 5 22 Pr 0.25000000000000 0.88144019425173 0.87500000000000 140.908 > 6 23 Pr 0.25507106255835 0.62813290548447 0.70921789070513 140.908 > 7 24 Pr 0.00000000000000 0.00000000000000 0.66773639435199 140.908 > 8 25 Pr 0.61855980574827 0.75000000000000 0.62500000000000 140.908 > 9 26 Pr 0.38144019425173 0.25000000000000 0.62500000000000 140.908 > 10 27 Pr 0.74492893744165 0.37186709451553 0.70921789070513 140.908 > 11 28 Pr 0.00000000000000 0.50000000000000 0.58226360564801 140.908 > 12 29 Pr 0.74492893744165 0.12813290548447 0.54078210929487 140.908 > 13 30 Pr 0.62813290548447 0.75507106255835 0.95921789070513 140.908 > 14 31 Pr 0.37186709451553 0.24492893744165 0.95921789070513 140.908 > 15 32 Pr 0.25507106255835 0.87186709451553 0.54078210929487 140.908 > 16 33 Te 0.82851555656356 0.07703643404440 0.43201164875848 127.600 > 33 34 Te 0.42410004769237 0.32392458963166 0.39849216531398 127.600 > 34 35 Te 0.17148444343644 0.92296356595560 0.43201164875848 127.600 > 35 36 Te 0.32851555656356 0.92296356595560 0.31798835124152 127.600 > 36 37 Te 0.67148444343644 0.07703643404440 0.31798835124152 127.600 > 37 38 Te 0.07589995230763 0.32392458963166 0.35150783468602 127.600 > 38 39 Te 0.57589995230763 0.67607541036833 0.39849216531398 127.600 > 39 40 Te 0.32436027026257 0.58020152915112 0.26497361760272 127.600 > 40 41 Te 0.92410004769237 0.67607541036833 0.35150783468602 127.600 > 41 42 Te 0.91979847084888 0.82436027026257 0.23502638239728 127.600 > 42 43 Te 0.67563972973743 0.41979847084888 0.26497361760272 127.600 > 43 44 Te 0.82392458963167 0.42410004769237 0.14849216531398 127.600 > 44 45 Te 0.17607541036833 0.57589995230763 0.14849216531398 127.600 > 45 46 Te 0.57703643404440 0.82851555656356 0.18201164875848 127.600 > 46 47 Te 0.08020152915112 0.17563972973743 0.23502638239728 127.600 > 47 48 Te 0.82392458963167 0.07589995230763 0.10150783468602 127.600 > 48 49 Te 0.42296356595560 0.17148444343644 0.18201164875848 127.600 > 49 50 Te 0.42296356595560 0.32851555656356 0.06798835124152 127.600 > 50 51 Te 0.17607541036833 0.92410004769237 0.10150783468602 127.600 > 51 52 Te 0.82436027026257 0.41979847084888 0.48502638239728 127.600 > 52 53 Te 0.17563972973743 0.58020152915112 0.48502638239728 127.600 > 53 54 Te 0.08020152915112 0.32436027026257 0.01497361760272 127.600 > 54 55 Te 0.57703643404440 0.67148444343644 0.06798835124152 127.600 > 55 56 Te 0.91979847084888 0.67563972973743 0.01497361760272 127.600 > 56 57 Te 0.32851555656356 0.57703643404440 0.93201164875848 127.600 > 33 58 Te 0.92410004769237 0.82392458963167 0.89849216531398 127.600 > 34 59 Te 0.67148444343644 0.42296356595560 0.93201164875848 127.600 > 35 60 Te 0.82851555656356 0.42296356595560 0.81798835124152 127.600 > 36 61 Te 0.17148444343644 0.57703643404440 0.81798835124152 127.600 > 37 62 Te 0.57589995230763 0.82392458963167 0.85150783468602 127.600 > 38 63 Te 0.07589995230763 0.17607541036833 0.89849216531398 127.600 > 39 64 Te 0.82436027026257 0.08020152915112 0.76497361760272 127.600 > 40 65 Te 0.42410004769237 0.17607541036833 0.85150783468602 127.600 > 41 66 Te 0.41979847084888 0.32436027026257 0.73502638239728 127.600 > 42 67 Te 0.17563972973743 0.91979847084888 0.76497361760272 127.600 > 43 68 Te 0.32392458963166 0.92410004769237 0.64849216531398 127.600 > 44 69 Te 0.67607541036833 0.07589995230763 0.64849216531398 127.600 > 45 70 Te 0.07703643404440 0.32851555656356 0.68201164875848 127.600 > 46 71 Te 0.58020152915112 0.67563972973743 0.73502638239728 127.600 > 47 72 Te 0.32392458963166 0.57589995230763 0.60150783468602 127.600 > 48 73 Te 0.92296356595560 0.67148444343644 0.68201164875848 127.600 > 49 74 Te 0.92296356595560 0.82851555656356 0.56798835124152 127.600 > 50 75 Te 0.67607541036833 0.42410004769237 0.60150783468602 127.600 > 51 76 Te 0.32436027026257 0.91979847084888 0.98502638239728 127.600 > 52 77 Te 0.67563972973743 0.08020152915112 0.98502638239728 127.600 > 53 78 Te 0.58020152915112 0.82436027026257 0.51497361760272 127.600 > 54 79 Te 0.07703643404440 0.17148444343644 0.56798835124152 127.600 > 55 80 Te 0.41979847084888 0.17563972973743 0.51497361760272 127.600 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.4403612 0.0000000 0.0000000 0.0000000 15.4403612 0.0000000 0.0000000 0.0000000 14.7660118 -------------------------- Born effective charges -------------------------- 1 Pr 4.2202573 -0.4055205 0.0000000 0.1346654 3.7029401 0.0000000 0.0000000 0.0000000 4.4616798 2 Pr 4.4674351 0.0000000 -0.9959229 0.0000000 4.8789067 0.0000000 -0.4013573 0.0000000 4.1276365 3 Pr 4.2202573 0.4055205 0.0000000 -0.1346654 3.7029401 0.0000000 0.0000000 0.0000000 4.4616798 4 Pr 3.9598262 0.2452246 -0.1640819 0.2379907 4.1350825 -0.0452817 -0.1669269 0.1115358 3.5491240 5 Pr 3.9598262 0.2452246 0.1640819 0.2379907 4.1350825 0.0452817 0.1669269 -0.1115358 3.5491240 6 Pr 4.4674351 0.0000000 0.9959229 0.0000000 4.8789067 0.0000000 0.4013573 0.0000000 4.1276365 7 Pr 4.1350825 -0.2379907 -0.0452817 -0.2452246 3.9598262 0.1640819 0.1115358 0.1669269 3.5491240 8 Pr 3.7029401 0.1346654 0.0000000 -0.4055205 4.2202573 0.0000000 0.0000000 0.0000000 4.4616798 9 Pr 4.8789067 0.0000000 0.0000000 0.0000000 4.4674351 -0.9959229 0.0000000 -0.4013573 4.1276365 10 Pr 4.8789067 0.0000000 0.0000000 0.0000000 4.4674351 0.9959229 0.0000000 0.4013573 4.1276365 11 Pr 4.1350825 -0.2379907 0.0452817 -0.2452246 3.9598262 -0.1640819 -0.1115358 -0.1669269 3.5491240 12 Pr 3.7029401 -0.1346654 0.0000000 0.4055205 4.2202573 0.0000000 0.0000000 0.0000000 4.4616798 13 Pr 4.1350825 0.2379907 -0.0452817 0.2452246 3.9598262 -0.1640819 0.1115358 -0.1669269 3.5491240 14 Pr 3.9598262 -0.2452246 0.1640819 -0.2379907 4.1350825 -0.0452817 0.1669269 0.1115358 3.5491240 15 Pr 3.9598262 -0.2452246 -0.1640819 -0.2379907 4.1350825 0.0452817 -0.1669269 -0.1115358 3.5491240 16 Pr 4.1350825 0.2379907 0.0452817 0.2452246 3.9598262 0.1640819 -0.1115358 0.1669269 3.5491240 17 Te -2.9832437 -0.3638429 0.0694255 -0.1509407 -2.8161899 0.3307892 0.1325786 0.4162680 -2.6730826 18 Te -3.1710130 0.2704883 0.1961828 0.2634521 -2.9328710 0.3131854 0.5442539 0.3096349 -1.9594206 19 Te -2.9832437 -0.3638429 -0.0694255 -0.1509407 -2.8161899 -0.3307892 -0.1325786 -0.4162680 -2.6730826 20 Te -2.9832437 0.3638429 -0.0694255 0.1509407 -2.8161899 0.3307892 -0.1325786 0.4162680 -2.6730826 21 Te -2.9832437 0.3638429 0.0694255 0.1509407 -2.8161899 -0.3307892 0.1325786 -0.4162680 -2.6730826 22 Te -3.1710130 -0.2704883 0.1961828 -0.2634521 -2.9328710 -0.3131854 0.5442539 -0.3096349 -1.9594206 23 Te -3.1710130 0.2704883 -0.1961828 0.2634521 -2.9328710 -0.3131854 -0.5442539 -0.3096349 -1.9594206 24 Te -1.4720187 -0.0025120 0.5421500 0.3725445 -3.3543421 0.2622587 0.4415324 0.4668945 -3.2112789 25 Te -3.1710130 -0.2704883 -0.1961828 -0.2634521 -2.9328710 0.3131854 -0.5442539 0.3096349 -1.9594206 26 Te -3.3543421 -0.3725445 0.2622587 0.0025120 -1.4720187 -0.5421500 0.4668945 -0.4415324 -3.2112789 27 Te -1.4720187 -0.0025120 -0.5421500 0.3725445 -3.3543421 -0.2622587 -0.4415324 -0.4668945 -3.2112789 28 Te -2.9328710 0.2634521 0.3131854 0.2704883 -3.1710130 0.1961828 0.3096349 0.5442539 -1.9594206 29 Te -2.9328710 0.2634521 -0.3131854 0.2704883 -3.1710130 -0.1961828 -0.3096349 -0.5442539 -1.9594206 30 Te -2.8161899 -0.1509407 0.3307892 -0.3638429 -2.9832437 0.0694255 0.4162680 0.1325786 -2.6730826 31 Te -3.3543421 -0.3725445 -0.2622587 0.0025120 -1.4720187 0.5421500 -0.4668945 0.4415324 -3.2112789 32 Te -2.9328710 -0.2634521 -0.3131854 -0.2704883 -3.1710130 0.1961828 -0.3096349 0.5442539 -1.9594206 33 Te -2.8161899 -0.1509407 -0.3307892 -0.3638429 -2.9832437 -0.0694255 -0.4162680 -0.1325786 -2.6730826 34 Te -2.8161899 0.1509407 0.3307892 0.3638429 -2.9832437 -0.0694255 0.4162680 -0.1325786 -2.6730826 35 Te -2.9328710 -0.2634521 0.3131854 -0.2704883 -3.1710130 -0.1961828 0.3096349 -0.5442539 -1.9594206 36 Te -1.4720187 0.0025120 -0.5421500 -0.3725445 -3.3543421 0.2622587 -0.4415324 0.4668945 -3.2112789 37 Te -1.4720187 0.0025120 0.5421500 -0.3725445 -3.3543421 -0.2622587 0.4415324 -0.4668945 -3.2112789 38 Te -3.3543421 0.3725445 0.2622587 -0.0025120 -1.4720187 0.5421500 0.4668945 0.4415324 -3.2112789 39 Te -2.8161899 0.1509407 -0.3307892 0.3638429 -2.9832437 0.0694255 -0.4162680 0.1325786 -2.6730826 40 Te -3.3543421 0.3725445 -0.2622587 -0.0025120 -1.4720187 -0.5421500 -0.4668945 -0.4415324 -3.2112789 ---------------------------------------------------------------------------- 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[ 2, 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[ 4, 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[ 34, 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[ 40, 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 09:14:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:14:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.707711354999999 4.707711354999999 14.193008740000000 b 4.707711354999999 -4.707711354999999 14.193008740000000 c 4.707711354999999 4.707711354999999 -14.193008740000000 Atomic positions (fractional): 1 Pr 0.41773639435199 0.91773639435199 0.50000000000000 140.908 2 Pr 0.99355980574827 0.62500000000000 0.86855980574827 140.908 3 Pr 0.33226360564801 0.33226360564801 0.00000000000000 140.908 4 Pr 0.03571104673652 0.91891501477934 0.37306184292612 140.908 5 Pr 0.54585317185322 0.66264920381040 0.62693815707388 140.908 6 Pr 0.75644019425173 0.12500000000000 0.13144019425173 140.908 7 Pr 0.33735079618960 0.96428895326348 0.88320396804282 140.908 8 Pr 0.66773639435199 0.66773639435199 0.00000000000000 140.908 9 Pr 0.37500000000000 0.24355980574827 0.36855980574827 140.908 10 Pr 0.87500000000000 0.00644019425173 0.63144019425173 140.908 11 Pr 0.08108498522066 0.45414682814678 0.11679603195718 140.908 12 Pr 0.08226360564801 0.58226360564801 0.50000000000000 140.908 13 Pr 0.66891501477934 0.28571104673652 0.87306184292612 140.908 14 Pr 0.71428895326348 0.58735079618960 0.38320396804282 140.908 15 Pr 0.20414682814678 0.33108498522066 0.61679603195718 140.908 16 Pr 0.41264920381040 0.79585317185322 0.12693815707388 140.908 17 Te 0.50904808280287 0.26052720532204 0.90555199060796 127.600 18 Te 0.72241675494565 0.82259221300635 0.74802463732403 127.600 19 Te 0.35497521471408 0.60349609219492 0.09444800939204 127.600 20 Te 0.24095191719713 0.64650390780508 0.25147912251916 127.600 21 Te 0.39502478528592 0.98947279467796 0.74852087748084 127.600 22 Te 0.67543242431768 0.42740778699365 0.39982454193930 127.600 23 Te 0.07456757568232 0.97439211762162 0.25197536267597 127.600 24 Te 0.84517514675385 0.58933388786529 0.90456179941369 127.600 25 Te 0.02758324505435 0.27560788237838 0.60017545806070 127.600 26 Te 0.05938665265984 0.15482485324615 0.74415874111144 127.600 27 Te 0.68477208845160 0.94061334734016 0.09543820058631 127.600 28 Te 0.57259221300635 0.97241675494565 0.24802463732403 127.600 29 Te 0.72439211762162 0.32456757568232 0.75197536267597 127.600 30 Te 0.01052720532204 0.75904808280287 0.40555199060796 127.600 31 Te 0.41066611213471 0.31522791154840 0.25584125888856 127.600 32 Te 0.17740778699365 0.92543242431768 0.89982454193930 127.600 33 Te 0.35349609219492 0.60497521471408 0.59444800939204 127.600 34 Te 0.39650390780508 0.49095191719713 0.75147912251916 127.600 35 Te 0.02560788237838 0.27758324505435 0.10017545806070 127.600 36 Te 0.90482485324615 0.30938665265984 0.24415874111144 127.600 37 Te 0.06522791154840 0.66066611213471 0.75584125888856 127.600 38 Te 0.33933388786529 0.09517514675385 0.40456179941369 127.600 39 Te 0.73947279467796 0.64502478528592 0.24852087748084 127.600 40 Te 0.69061334734016 0.93477208845160 0.59543820058631 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.415422709999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.415422709999998 0.000000000000000 c 0.000000000000000 0.000000000000000 28.386017480000000 Atomic positions (fractional): 1 Pr 0.50000000000000 0.00000000000000 0.41773639435199 140.908 > 1 2 Pr 0.25000000000000 0.61855980574827 0.37500000000000 140.908 > 2 3 Pr 0.00000000000000 0.00000000000000 0.33226360564801 140.908 > 3 4 Pr 0.62813290548447 0.74492893744165 0.29078210929487 140.908 > 4 5 Pr 0.37186709451553 0.25507106255835 0.29078210929487 140.908 > 5 6 Pr 0.75000000000000 0.38144019425173 0.37500000000000 140.908 > 6 7 Pr 0.75507106255835 0.12813290548447 0.20921789070513 140.908 > 7 8 Pr 0.50000000000000 0.50000000000000 0.16773639435199 140.908 > 8 9 Pr 0.11855980574827 0.25000000000000 0.12500000000000 140.908 > 9 10 Pr 0.88144019425173 0.75000000000000 0.12500000000000 140.908 > 10 11 Pr 0.24492893744165 0.87186709451553 0.20921789070513 140.908 > 11 12 Pr 0.50000000000000 0.00000000000000 0.08226360564801 140.908 > 12 13 Pr 0.24492893744165 0.62813290548447 0.04078210929487 140.908 > 13 14 Pr 0.12813290548447 0.25507106255835 0.45921789070513 140.908 > 14 15 Pr 0.87186709451553 0.74492893744165 0.45921789070513 140.908 > 15 16 Pr 0.75507106255835 0.37186709451553 0.04078210929487 140.908 > 16 17 Pr 0.00000000000000 0.50000000000000 0.91773639435199 140.908 > 1 18 Pr 0.75000000000000 0.11855980574827 0.87500000000000 140.908 > 2 19 Pr 0.50000000000000 0.50000000000000 0.83226360564801 140.908 > 3 20 Pr 0.12813290548447 0.24492893744165 0.79078210929487 140.908 > 4 21 Pr 0.87186709451553 0.75507106255835 0.79078210929487 140.908 > 5 22 Pr 0.25000000000000 0.88144019425173 0.87500000000000 140.908 > 6 23 Pr 0.25507106255835 0.62813290548447 0.70921789070513 140.908 > 7 24 Pr 0.00000000000000 0.00000000000000 0.66773639435199 140.908 > 8 25 Pr 0.61855980574827 0.75000000000000 0.62500000000000 140.908 > 9 26 Pr 0.38144019425173 0.25000000000000 0.62500000000000 140.908 > 10 27 Pr 0.74492893744165 0.37186709451553 0.70921789070513 140.908 > 11 28 Pr 0.00000000000000 0.50000000000000 0.58226360564801 140.908 > 12 29 Pr 0.74492893744165 0.12813290548447 0.54078210929487 140.908 > 13 30 Pr 0.62813290548447 0.75507106255835 0.95921789070513 140.908 > 14 31 Pr 0.37186709451553 0.24492893744165 0.95921789070513 140.908 > 15 32 Pr 0.25507106255835 0.87186709451553 0.54078210929487 140.908 > 16 33 Te 0.82851555656356 0.07703643404440 0.43201164875848 127.600 > 33 34 Te 0.42410004769237 0.32392458963166 0.39849216531398 127.600 > 34 35 Te 0.17148444343644 0.92296356595560 0.43201164875848 127.600 > 35 36 Te 0.32851555656356 0.92296356595560 0.31798835124152 127.600 > 36 37 Te 0.67148444343644 0.07703643404440 0.31798835124152 127.600 > 37 38 Te 0.07589995230763 0.32392458963166 0.35150783468602 127.600 > 38 39 Te 0.57589995230763 0.67607541036833 0.39849216531398 127.600 > 39 40 Te 0.32436027026257 0.58020152915112 0.26497361760272 127.600 > 40 41 Te 0.92410004769237 0.67607541036833 0.35150783468602 127.600 > 41 42 Te 0.91979847084888 0.82436027026257 0.23502638239728 127.600 > 42 43 Te 0.67563972973743 0.41979847084888 0.26497361760272 127.600 > 43 44 Te 0.82392458963167 0.42410004769237 0.14849216531398 127.600 > 44 45 Te 0.17607541036833 0.57589995230763 0.14849216531398 127.600 > 45 46 Te 0.57703643404440 0.82851555656356 0.18201164875848 127.600 > 46 47 Te 0.08020152915112 0.17563972973743 0.23502638239728 127.600 > 47 48 Te 0.82392458963167 0.07589995230763 0.10150783468602 127.600 > 48 49 Te 0.42296356595560 0.17148444343644 0.18201164875848 127.600 > 49 50 Te 0.42296356595560 0.32851555656356 0.06798835124152 127.600 > 50 51 Te 0.17607541036833 0.92410004769237 0.10150783468602 127.600 > 51 52 Te 0.82436027026257 0.41979847084888 0.48502638239728 127.600 > 52 53 Te 0.17563972973743 0.58020152915112 0.48502638239728 127.600 > 53 54 Te 0.08020152915112 0.32436027026257 0.01497361760272 127.600 > 54 55 Te 0.57703643404440 0.67148444343644 0.06798835124152 127.600 > 55 56 Te 0.91979847084888 0.67563972973743 0.01497361760272 127.600 > 56 57 Te 0.32851555656356 0.57703643404440 0.93201164875848 127.600 > 33 58 Te 0.92410004769237 0.82392458963167 0.89849216531398 127.600 > 34 59 Te 0.67148444343644 0.42296356595560 0.93201164875848 127.600 > 35 60 Te 0.82851555656356 0.42296356595560 0.81798835124152 127.600 > 36 61 Te 0.17148444343644 0.57703643404440 0.81798835124152 127.600 > 37 62 Te 0.57589995230763 0.82392458963167 0.85150783468602 127.600 > 38 63 Te 0.07589995230763 0.17607541036833 0.89849216531398 127.600 > 39 64 Te 0.82436027026257 0.08020152915112 0.76497361760272 127.600 > 40 65 Te 0.42410004769237 0.17607541036833 0.85150783468602 127.600 > 41 66 Te 0.41979847084888 0.32436027026257 0.73502638239728 127.600 > 42 67 Te 0.17563972973743 0.91979847084888 0.76497361760272 127.600 > 43 68 Te 0.32392458963166 0.92410004769237 0.64849216531398 127.600 > 44 69 Te 0.67607541036833 0.07589995230763 0.64849216531398 127.600 > 45 70 Te 0.07703643404440 0.32851555656356 0.68201164875848 127.600 > 46 71 Te 0.58020152915112 0.67563972973743 0.73502638239728 127.600 > 47 72 Te 0.32392458963166 0.57589995230763 0.60150783468602 127.600 > 48 73 Te 0.92296356595560 0.67148444343644 0.68201164875848 127.600 > 49 74 Te 0.92296356595560 0.82851555656356 0.56798835124152 127.600 > 50 75 Te 0.67607541036833 0.42410004769237 0.60150783468602 127.600 > 51 76 Te 0.32436027026257 0.91979847084888 0.98502638239728 127.600 > 52 77 Te 0.67563972973743 0.08020152915112 0.98502638239728 127.600 > 53 78 Te 0.58020152915112 0.82436027026257 0.51497361760272 127.600 > 54 79 Te 0.07703643404440 0.17148444343644 0.56798835124152 127.600 > 55 80 Te 0.41979847084888 0.17563972973743 0.51497361760272 127.600 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 15.4403612 0.0000000 0.0000000 0.0000000 15.4403612 0.0000000 0.0000000 0.0000000 14.7660118 -------------------------- Born effective charges -------------------------- 1 Pr 4.2202573 -0.4055205 0.0000000 0.1346654 3.7029401 0.0000000 0.0000000 0.0000000 4.4616798 2 Pr 4.4674351 0.0000000 -0.9959229 0.0000000 4.8789067 0.0000000 -0.4013573 0.0000000 4.1276365 3 Pr 4.2202573 0.4055205 0.0000000 -0.1346654 3.7029401 0.0000000 0.0000000 0.0000000 4.4616798 4 Pr 3.9598262 0.2452246 -0.1640819 0.2379907 4.1350825 -0.0452817 -0.1669269 0.1115358 3.5491240 5 Pr 3.9598262 0.2452246 0.1640819 0.2379907 4.1350825 0.0452817 0.1669269 -0.1115358 3.5491240 6 Pr 4.4674351 0.0000000 0.9959229 0.0000000 4.8789067 0.0000000 0.4013573 0.0000000 4.1276365 7 Pr 4.1350825 -0.2379907 -0.0452817 -0.2452246 3.9598262 0.1640819 0.1115358 0.1669269 3.5491240 8 Pr 3.7029401 0.1346654 0.0000000 -0.4055205 4.2202573 0.0000000 0.0000000 0.0000000 4.4616798 9 Pr 4.8789067 0.0000000 0.0000000 0.0000000 4.4674351 -0.9959229 0.0000000 -0.4013573 4.1276365 10 Pr 4.8789067 0.0000000 0.0000000 0.0000000 4.4674351 0.9959229 0.0000000 0.4013573 4.1276365 11 Pr 4.1350825 -0.2379907 0.0452817 -0.2452246 3.9598262 -0.1640819 -0.1115358 -0.1669269 3.5491240 12 Pr 3.7029401 -0.1346654 0.0000000 0.4055205 4.2202573 0.0000000 0.0000000 0.0000000 4.4616798 13 Pr 4.1350825 0.2379907 -0.0452817 0.2452246 3.9598262 -0.1640819 0.1115358 -0.1669269 3.5491240 14 Pr 3.9598262 -0.2452246 0.1640819 -0.2379907 4.1350825 -0.0452817 0.1669269 0.1115358 3.5491240 15 Pr 3.9598262 -0.2452246 -0.1640819 -0.2379907 4.1350825 0.0452817 -0.1669269 -0.1115358 3.5491240 16 Pr 4.1350825 0.2379907 0.0452817 0.2452246 3.9598262 0.1640819 -0.1115358 0.1669269 3.5491240 17 Te -2.9832437 -0.3638429 0.0694255 -0.1509407 -2.8161899 0.3307892 0.1325786 0.4162680 -2.6730826 18 Te -3.1710130 0.2704883 0.1961828 0.2634521 -2.9328710 0.3131854 0.5442539 0.3096349 -1.9594206 19 Te -2.9832437 -0.3638429 -0.0694255 -0.1509407 -2.8161899 -0.3307892 -0.1325786 -0.4162680 -2.6730826 20 Te -2.9832437 0.3638429 -0.0694255 0.1509407 -2.8161899 0.3307892 -0.1325786 0.4162680 -2.6730826 21 Te -2.9832437 0.3638429 0.0694255 0.1509407 -2.8161899 -0.3307892 0.1325786 -0.4162680 -2.6730826 22 Te -3.1710130 -0.2704883 0.1961828 -0.2634521 -2.9328710 -0.3131854 0.5442539 -0.3096349 -1.9594206 23 Te -3.1710130 0.2704883 -0.1961828 0.2634521 -2.9328710 -0.3131854 -0.5442539 -0.3096349 -1.9594206 24 Te -1.4720187 -0.0025120 0.5421500 0.3725445 -3.3543421 0.2622587 0.4415324 0.4668945 -3.2112789 25 Te -3.1710130 -0.2704883 -0.1961828 -0.2634521 -2.9328710 0.3131854 -0.5442539 0.3096349 -1.9594206 26 Te -3.3543421 -0.3725445 0.2622587 0.0025120 -1.4720187 -0.5421500 0.4668945 -0.4415324 -3.2112789 27 Te -1.4720187 -0.0025120 -0.5421500 0.3725445 -3.3543421 -0.2622587 -0.4415324 -0.4668945 -3.2112789 28 Te -2.9328710 0.2634521 0.3131854 0.2704883 -3.1710130 0.1961828 0.3096349 0.5442539 -1.9594206 29 Te -2.9328710 0.2634521 -0.3131854 0.2704883 -3.1710130 -0.1961828 -0.3096349 -0.5442539 -1.9594206 30 Te -2.8161899 -0.1509407 0.3307892 -0.3638429 -2.9832437 0.0694255 0.4162680 0.1325786 -2.6730826 31 Te -3.3543421 -0.3725445 -0.2622587 0.0025120 -1.4720187 0.5421500 -0.4668945 0.4415324 -3.2112789 32 Te -2.9328710 -0.2634521 -0.3131854 -0.2704883 -3.1710130 0.1961828 -0.3096349 0.5442539 -1.9594206 33 Te -2.8161899 -0.1509407 -0.3307892 -0.3638429 -2.9832437 -0.0694255 -0.4162680 -0.1325786 -2.6730826 34 Te -2.8161899 0.1509407 0.3307892 0.3638429 -2.9832437 -0.0694255 0.4162680 -0.1325786 -2.6730826 35 Te -2.9328710 -0.2634521 0.3131854 -0.2704883 -3.1710130 -0.1961828 0.3096349 -0.5442539 -1.9594206 36 Te -1.4720187 0.0025120 -0.5421500 -0.3725445 -3.3543421 0.2622587 -0.4415324 0.4668945 -3.2112789 37 Te -1.4720187 0.0025120 0.5421500 -0.3725445 -3.3543421 -0.2622587 0.4415324 -0.4668945 -3.2112789 38 Te -3.3543421 0.3725445 0.2622587 -0.0025120 -1.4720187 0.5421500 0.4668945 0.4415324 -3.2112789 39 Te -2.8161899 0.1509407 -0.3307892 0.3638429 -2.9832437 0.0694255 -0.4162680 0.1325786 -2.6730826 40 Te -3.3543421 0.3725445 -0.2622587 -0.0025120 -1.4720187 -0.5421500 -0.4668945 -0.4415324 -3.2112789 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 5 20 ] Grid generation matrix: [ 0 5 5 ] [ 5 0 5 ] [ 2 2 0 ] 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: 0.38, Number of G-points: 303, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.626 ( -0.000 0.000 0.000) 0.000 1.713 ( 0.000 -0.000 0.000) 0.000 1.713 ( -0.000 -0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 1.764 ( -0.000 -0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 -0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 -0.000 0.000) 0.000 1.989 ( -0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 -0.000 0.000) 0.000 2.121 ( 0.000 -0.000 0.000) 0.000 2.121 ( -0.000 -0.000 0.000) 0.000 2.183 ( -0.000 -0.000 0.000) 0.000 2.183 ( -0.000 -0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.235 ( -0.000 0.000 0.000) 0.000 2.270 ( -0.000 -0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.329 ( -0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 -0.000 0.000) 0.000 2.551 ( -0.000 0.000 0.000) 0.000 2.597 ( -0.000 -0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.872 ( -0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.057 ( -0.000 0.000 0.000) 0.000 3.057 ( -0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 -0.000 0.000) 0.000 3.156 ( -0.000 -0.000 0.000) 0.000 3.187 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 -0.000 0.000) 0.000 3.238 ( 0.000 -0.000 0.000) 0.000 3.275 ( -0.000 -0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.322 ( -0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.402 ( -0.000 0.000 0.000) 0.000 3.444 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.496 ( 0.000 0.000 0.000) 0.000 3.530 ( 0.000 0.000 0.000) 0.000 3.530 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.575 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 -0.000 0.000) 0.000 3.601 ( -0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 -0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 -0.000 0.000) 0.000 3.696 ( -0.000 -0.000 0.000) 0.000 3.712 ( 0.000 -0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 3.781 ( 0.000 -0.000 0.000) 0.000 3.817 ( 0.000 -0.000 0.000) 0.000 3.817 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 3.864 ( -0.000 0.000 0.000) 0.000 3.888 ( -0.000 -0.000 0.000) 0.000 3.907 ( -0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 4.007 ( 0.000 0.000 0.000) 0.000 4.007 ( 0.000 0.000 0.000) 0.000 4.023 ( -0.000 -0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.136 ( -0.000 0.000 0.000) 0.000 4.143 ( 0.000 -0.000 0.000) 0.000 4.185 ( 0.000 -0.000 0.000) 0.000 4.185 ( -0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.212 ( -0.000 0.000 0.000) 0.000 4.252 ( 0.000 -0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.418 ( 0.000 0.000 0.000) 0.000 4.419 ( -0.000 -0.000 0.000) 0.000 4.451 ( -0.000 -0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.00 0.00 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 12.270 12.270 0.000) 17.353 0.616 ( 14.021 14.021 0.000) 19.829 0.967 ( 20.753 20.753 0.000) 29.349 1.270 ( 2.737 2.737 0.000) 3.871 1.270 ( 3.290 3.290 0.000) 4.652 1.384 ( 3.520 3.520 0.000) 4.978 1.385 ( 0.699 0.699 0.000) 0.988 1.512 ( -0.421 -0.421 0.000) 0.595 1.554 ( -2.755 -2.755 0.000) 3.896 1.585 ( -2.213 -2.213 0.000) 3.130 1.629 ( -1.336 -1.336 0.000) 1.889 1.666 ( -0.578 -0.578 0.000) 0.817 1.685 ( -0.225 -0.225 0.000) 0.318 1.745 ( -1.679 -1.679 0.000) 2.374 1.785 ( -3.374 -3.374 0.000) 4.771 1.876 ( 1.891 1.891 0.000) 2.674 1.924 ( 3.056 3.056 0.000) 4.322 1.946 ( 1.355 1.355 0.000) 1.917 1.950 ( -2.383 -2.383 0.000) 3.370 1.992 ( 2.805 2.805 0.000) 3.967 2.028 ( -2.115 -2.115 0.000) 2.991 2.091 ( 3.808 3.808 0.000) 5.386 2.103 ( 0.396 0.396 0.000) 0.559 2.124 ( 0.778 0.778 0.000) 1.100 2.134 ( 2.975 2.975 0.000) 4.207 2.167 ( 1.482 1.482 0.000) 2.096 2.167 ( 1.599 1.599 0.000) 2.261 2.205 ( 1.500 1.500 0.000) 2.122 2.208 ( 2.263 2.263 0.000) 3.200 2.228 ( 1.062 1.062 0.000) 1.502 2.237 ( 0.482 0.482 0.000) 0.682 2.255 ( 1.541 1.541 0.000) 2.180 2.280 ( 1.296 1.296 0.000) 1.832 2.292 ( -0.470 -0.470 0.000) 0.664 2.333 ( 0.186 0.186 0.000) 0.264 2.351 ( 1.324 1.324 0.000) 1.873 2.391 ( 2.022 2.022 0.000) 2.860 2.410 ( 1.208 1.208 0.000) 1.708 2.440 ( -0.062 -0.062 -0.000) 0.088 2.440 ( 2.972 2.972 0.000) 4.203 2.495 ( 1.807 1.807 0.000) 2.555 2.517 ( 0.115 0.115 0.000) 0.163 2.549 ( -0.633 -0.633 0.000) 0.896 2.567 ( -0.721 -0.721 0.000) 1.020 2.586 ( 0.463 0.463 0.000) 0.655 2.631 ( -0.884 -0.884 0.000) 1.250 2.636 ( -0.826 -0.826 0.000) 1.168 2.673 ( 1.071 1.071 0.000) 1.514 2.708 ( -2.024 -2.024 0.000) 2.862 2.755 ( -1.719 -1.719 0.000) 2.431 2.775 ( -2.436 -2.436 0.000) 3.445 2.777 ( 0.160 0.160 0.000) 0.227 2.822 ( -1.428 -1.428 0.000) 2.020 2.911 ( -1.013 -1.013 0.000) 1.432 2.911 ( -3.642 -3.642 0.000) 5.150 2.923 ( -3.253 -3.253 0.000) 4.601 2.939 ( -5.772 -5.772 0.000) 8.163 2.973 ( -0.296 -0.296 0.000) 0.419 3.040 ( -1.405 -1.405 0.000) 1.987 3.044 ( -0.623 -0.623 0.000) 0.881 3.070 ( -2.161 -2.161 0.000) 3.056 3.141 ( -1.695 -1.695 0.000) 2.396 3.163 ( -2.816 -2.816 0.000) 3.983 3.175 ( -1.240 -1.240 0.000) 1.754 3.206 ( -2.229 -2.229 0.000) 3.152 3.246 ( -1.517 -1.517 0.000) 2.145 3.250 ( -2.232 -2.232 0.000) 3.157 3.285 ( -2.261 -2.261 0.000) 3.197 3.288 ( -2.678 -2.678 0.000) 3.787 3.293 ( -3.553 -3.553 0.000) 5.025 3.311 ( -4.428 -4.428 0.000) 6.262 3.327 ( 0.811 0.811 0.000) 1.147 3.352 ( -3.911 -3.911 0.000) 5.532 3.378 ( -0.006 -0.006 0.000) 0.008 3.414 ( -2.803 -2.803 0.000) 3.964 3.416 ( -3.024 -3.024 0.000) 4.277 3.436 ( -2.716 -2.716 0.000) 3.841 3.479 ( -1.218 -1.218 -0.000) 1.722 3.501 ( -3.070 -3.070 0.000) 4.342 3.529 ( -2.156 -2.156 0.000) 3.049 3.545 ( -4.064 -4.064 0.000) 5.747 3.595 ( -1.961 -1.961 0.000) 2.773 3.599 ( -2.697 -2.697 0.000) 3.814 3.605 ( -0.565 -0.565 0.000) 0.799 3.650 ( -1.136 -1.136 0.000) 1.607 3.681 ( -0.937 -0.937 0.000) 1.325 3.717 ( -0.041 -0.041 0.000) 0.058 3.748 ( 0.360 0.360 0.000) 0.509 3.764 ( 0.883 0.883 -0.000) 1.249 3.795 ( 0.181 0.181 0.000) 0.256 3.800 ( 2.586 2.586 0.000) 3.658 3.866 ( 1.437 1.437 0.000) 2.032 3.880 ( -1.289 -1.289 0.000) 1.822 3.911 ( 0.483 0.483 0.000) 0.682 3.920 ( 3.149 3.149 0.000) 4.454 3.954 ( 3.493 3.493 0.000) 4.939 3.958 ( 2.323 2.323 0.000) 3.285 3.970 ( 3.376 3.376 0.000) 4.775 4.015 ( 1.679 1.679 0.000) 2.374 4.015 ( -0.430 -0.430 0.000) 0.609 4.029 ( 4.223 4.223 0.000) 5.972 4.059 ( 2.542 2.542 0.000) 3.595 4.061 ( 2.303 2.303 0.000) 3.257 4.092 ( 3.425 3.425 0.000) 4.844 4.128 ( 1.944 1.944 0.000) 2.749 4.150 ( 1.092 1.092 0.000) 1.544 4.173 ( 1.398 1.398 0.000) 1.978 4.203 ( 2.131 2.131 0.000) 3.014 4.204 ( 0.407 0.407 0.000) 0.576 4.217 ( -0.090 -0.090 0.000) 0.127 4.261 ( 0.986 0.986 0.000) 1.394 4.274 ( 1.462 1.462 0.000) 2.068 4.294 ( 1.485 1.485 0.000) 2.101 4.298 ( 1.221 1.221 -0.000) 1.727 4.301 ( 1.221 1.221 0.000) 1.727 4.394 ( -0.423 -0.423 0.000) 0.599 4.395 ( -0.914 -0.914 0.000) 1.292 4.435 ( -0.642 -0.642 0.000) 0.907 4.613 ( -3.707 -3.707 0.000) 5.242 4.695 ( -4.319 -4.319 0.000) 6.108 ======================= Grid point 2 (3/18) ======================= q-point: ( 0.00 0.00 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 10.710 10.710 0.000) 15.146 1.153 ( 9.569 9.569 0.000) 13.532 1.283 ( -0.876 -0.876 0.000) 1.238 1.310 ( -0.321 -0.321 0.000) 0.454 1.378 ( 1.193 1.193 0.000) 1.687 1.417 ( -1.308 -1.308 0.000) 1.850 1.426 ( -2.574 -2.574 0.000) 3.640 1.499 ( -1.073 -1.073 0.000) 1.517 1.523 ( -3.698 -3.698 0.000) 5.230 1.619 ( 0.466 0.466 0.000) 0.659 1.638 ( -2.183 -2.183 0.000) 3.087 1.664 ( -0.320 -0.320 0.000) 0.452 1.739 ( 6.081 6.081 0.000) 8.599 1.776 ( 2.740 2.740 0.000) 3.875 1.806 ( 3.114 3.114 0.000) 4.403 1.850 ( 6.762 6.762 0.000) 9.563 1.917 ( 0.051 0.051 0.000) 0.072 1.938 ( -1.259 -1.259 0.000) 1.780 2.050 ( 0.466 0.466 0.000) 0.660 2.094 ( 3.143 3.143 0.000) 4.445 2.128 ( -0.462 -0.462 0.000) 0.653 2.129 ( 2.588 2.588 0.000) 3.661 2.148 ( -3.072 -3.072 0.000) 4.344 2.153 ( -1.913 -1.913 0.000) 2.705 2.163 ( -2.121 -2.121 0.000) 3.000 2.198 ( 2.555 2.555 0.000) 3.613 2.215 ( 0.700 0.700 0.000) 0.989 2.228 ( -0.209 -0.209 0.000) 0.295 2.240 ( 3.134 3.134 0.000) 4.432 2.283 ( 2.803 2.803 -0.000) 3.964 2.303 ( 0.247 0.247 0.000) 0.350 2.308 ( 1.029 1.029 0.000) 1.455 2.311 ( 1.422 1.422 0.000) 2.011 2.322 ( 1.751 1.751 0.000) 2.476 2.357 ( 0.276 0.276 0.000) 0.390 2.375 ( -1.169 -1.169 0.000) 1.653 2.425 ( 1.066 1.066 0.000) 1.508 2.451 ( -0.545 -0.545 0.000) 0.771 2.464 ( -0.269 -0.269 0.000) 0.380 2.482 ( 1.300 1.300 0.000) 1.839 2.525 ( 0.995 0.995 0.000) 1.406 2.529 ( -0.932 -0.932 0.000) 1.317 2.530 ( -1.073 -1.073 0.000) 1.518 2.558 ( 0.754 0.754 0.000) 1.067 2.565 ( -0.749 -0.749 0.000) 1.059 2.592 ( -0.834 -0.834 0.000) 1.179 2.612 ( -0.193 -0.193 0.000) 0.273 2.665 ( 1.388 1.388 0.000) 1.963 2.680 ( -0.729 -0.729 0.000) 1.031 2.710 ( -3.515 -3.515 0.000) 4.971 2.755 ( -0.798 -0.798 0.000) 1.129 2.760 ( -0.220 -0.220 0.000) 0.312 2.796 ( -2.012 -2.012 0.000) 2.846 2.809 ( 1.030 1.030 0.000) 1.457 2.816 ( 0.274 0.274 0.000) 0.388 2.833 ( -1.384 -1.384 0.000) 1.957 2.895 ( -0.068 -0.068 -0.000) 0.097 2.928 ( 0.579 0.579 0.000) 0.819 2.964 ( -3.395 -3.395 0.000) 4.801 2.978 ( -2.955 -2.955 0.000) 4.178 2.999 ( -0.821 -0.821 0.000) 1.162 3.033 ( 0.001 0.001 0.000) 0.001 3.057 ( -3.637 -3.637 0.000) 5.144 3.094 ( -1.538 -1.538 0.000) 2.175 3.103 ( -2.549 -2.549 0.000) 3.604 3.103 ( -0.709 -0.709 0.000) 1.003 3.126 ( -3.173 -3.173 0.000) 4.487 3.128 ( -1.747 -1.747 0.000) 2.470 3.181 ( -1.947 -1.947 0.000) 2.754 3.182 ( -2.019 -2.019 0.000) 2.856 3.221 ( -0.907 -0.907 0.000) 1.282 3.261 ( -0.311 -0.311 0.000) 0.440 3.287 ( 0.503 0.503 0.000) 0.711 3.312 ( -1.258 -1.258 0.000) 1.779 3.355 ( 0.170 0.170 0.000) 0.241 3.381 ( -2.028 -2.028 0.000) 2.869 3.389 ( -0.655 -0.655 0.000) 0.926 3.402 ( 0.313 0.313 0.000) 0.442 3.419 ( 0.120 0.120 0.000) 0.170 3.484 ( 0.330 0.330 0.000) 0.466 3.485 ( -0.596 -0.596 0.000) 0.842 3.513 ( -1.328 -1.328 0.000) 1.877 3.537 ( -4.355 -4.355 0.000) 6.158 3.562 ( -2.366 -2.366 0.000) 3.345 3.574 ( 2.255 2.255 0.000) 3.189 3.620 ( 0.613 0.613 0.000) 0.866 3.694 ( -1.742 -1.742 0.000) 2.464 3.724 ( -3.107 -3.107 0.000) 4.394 3.740 ( 0.512 0.512 0.000) 0.725 3.764 ( -1.065 -1.065 0.000) 1.506 3.820 ( 0.590 0.590 0.000) 0.835 3.857 ( -1.092 -1.092 0.000) 1.544 3.962 ( 2.760 2.760 0.000) 3.904 3.981 ( 2.342 2.342 -0.000) 3.312 4.003 ( 1.122 1.122 0.000) 1.586 4.062 ( 0.311 0.311 0.000) 0.439 4.073 ( 2.728 2.728 0.000) 3.858 4.084 ( 1.429 1.429 0.000) 2.021 4.086 ( 0.994 0.994 0.000) 1.406 4.095 ( 0.673 0.673 0.000) 0.952 4.151 ( -0.493 -0.493 0.000) 0.697 4.151 ( -0.927 -0.927 0.000) 1.311 4.157 ( 2.155 2.155 -0.000) 3.048 4.157 ( 1.490 1.490 0.000) 2.107 4.173 ( 1.476 1.476 0.000) 2.088 4.201 ( 1.775 1.775 0.000) 2.511 4.207 ( 0.873 0.873 0.000) 1.234 4.222 ( 1.055 1.055 0.000) 1.492 4.252 ( -0.581 -0.581 0.000) 0.822 4.264 ( 1.510 1.510 0.000) 2.135 4.272 ( -1.798 -1.798 -0.000) 2.543 4.272 ( 1.005 1.005 -0.000) 1.421 4.311 ( 0.451 0.451 0.000) 0.638 4.346 ( -0.384 -0.384 0.000) 0.543 4.367 ( 0.635 0.635 0.000) 0.898 4.390 ( 1.315 1.315 0.000) 1.860 4.412 ( 1.175 1.175 0.000) 1.662 4.420 ( -0.081 -0.081 0.000) 0.115 4.453 ( -2.985 -2.985 0.000) 4.221 4.505 ( -3.569 -3.569 0.000) 5.048 ======================= Grid point 5 (4/18) ======================= q-point: (-0.45 -0.05 0.05) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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| 0.785 ( -0.000 -12.844 -6.915) 14.587 0.870 ( -0.000 -11.863 -11.284) 16.373 1.100 ( 0.000 3.528 6.093) 7.040 1.173 ( 0.000 3.998 5.095) 6.476 1.184 ( 0.000 6.227 7.840) 10.012 1.267 ( 0.000 -1.841 6.731) 6.979 1.451 ( -0.000 -9.399 -7.967) 12.322 1.479 ( -0.000 -3.295 -4.260) 5.385 1.569 ( -0.000 -2.807 0.244) 2.817 1.600 ( -0.000 -2.258 -7.544) 7.875 1.666 ( -0.000 2.149 -3.225) 3.875 1.726 ( 0.000 2.053 -0.116) 2.056 1.776 ( -0.000 -0.016 -0.548) 0.548 1.800 ( 0.000 1.016 0.440) 1.108 1.850 ( 0.000 -1.861 1.333) 2.289 1.885 ( 0.000 -0.425 0.863) 0.962 1.919 ( 0.000 -1.066 1.573) 1.900 1.965 ( -0.000 -2.986 -0.741) 3.077 1.995 ( 0.000 -2.514 2.016) 3.223 2.008 ( 0.000 -0.971 2.652) 2.824 2.022 ( -0.000 -2.121 -0.283) 2.140 2.030 ( 0.000 -0.511 0.923) 1.055 2.073 ( -0.000 -3.682 1.026) 3.823 2.098 ( -0.000 -0.950 -0.028) 0.950 2.112 ( -0.000 -2.620 -0.751) 2.725 2.120 ( 0.000 1.995 3.176) 3.751 2.158 ( 0.000 -1.941 3.449) 3.958 2.175 ( 0.000 1.229 3.211) 3.438 2.191 ( 0.000 -2.730 4.324) 5.114 2.225 ( 0.000 -1.607 1.704) 2.343 2.254 ( -0.000 -0.100 -0.597) 0.605 2.271 ( -0.000 -2.854 -1.755) 3.350 2.280 ( 0.000 0.581 0.180) 0.609 2.318 ( 0.000 -3.634 2.606) 4.472 2.339 ( -0.000 -0.275 -1.291) 1.320 2.350 ( 0.000 -1.478 0.547) 1.576 2.375 ( 0.000 2.513 1.016) 2.710 2.389 ( 0.000 7.668 -1.670) 7.847 2.416 ( 0.000 -0.237 0.962) 0.991 2.438 ( -0.000 1.504 -2.050) 2.543 2.445 ( 0.000 4.372 -0.959) 4.476 2.509 ( -0.000 1.208 -0.555) 1.330 2.540 ( -0.000 -3.058 -0.042) 3.058 2.545 ( -0.000 -1.112 0.323) 1.158 2.585 ( 0.000 1.503 2.602) 3.005 2.615 ( -0.000 -1.303 -1.083) 1.695 2.617 ( 0.000 1.868 0.391) 1.909 2.666 ( 0.000 -0.078 1.807) 1.808 2.744 ( -0.000 -0.466 -0.626) 0.781 2.755 ( -0.000 -2.581 -0.534) 2.636 2.768 ( 0.000 0.834 0.547) 0.997 2.805 ( -0.000 -1.985 -1.544) 2.515 2.839 ( -0.000 3.698 -2.292) 4.350 2.848 ( 0.000 3.418 -0.035) 3.418 2.874 ( -0.000 5.063 -2.741) 5.757 2.907 ( -0.000 1.282 -0.927) 1.582 2.911 ( -0.000 -0.955 -1.186) 1.523 2.943 ( 0.000 3.576 0.722) 3.649 2.973 ( 0.000 2.834 0.759) 2.934 3.008 ( 0.000 3.356 -0.597) 3.409 3.017 ( -0.000 -1.016 -0.886) 1.348 3.069 ( 0.000 3.833 1.167) 4.006 3.086 ( -0.000 2.877 -0.952) 3.030 3.106 ( 0.000 3.520 1.699) 3.909 3.169 ( 0.000 2.508 2.019) 3.220 3.219 ( 0.000 2.858 -0.357) 2.880 3.226 ( -0.000 0.156 -0.300) 0.338 3.241 ( -0.000 1.107 -1.334) 1.734 3.288 ( -0.000 0.947 -1.132) 1.476 3.300 ( -0.000 -0.581 0.056) 0.584 3.324 ( -0.000 -0.004 -0.260) 0.260 3.351 ( 0.000 0.531 1.396) 1.493 3.370 ( -0.000 -0.045 -1.245) 1.246 3.389 ( 0.000 0.975 -0.050) 0.977 3.413 ( 0.000 1.853 0.977) 2.095 3.486 ( -0.000 -2.454 0.147) 2.459 3.494 ( -0.000 -1.503 -1.070) 1.845 3.532 ( 0.000 0.868 0.595) 1.052 3.543 ( 0.000 0.642 2.344) 2.430 3.605 ( 0.000 0.749 1.887) 2.030 3.610 ( -0.000 -0.420 -0.453) 0.618 3.616 ( 0.000 -0.422 0.648) 0.773 3.636 ( -0.000 -0.872 -1.294) 1.560 3.643 ( -0.000 -0.290 -1.309) 1.341 3.647 ( 0.000 0.102 0.462) 0.474 3.677 ( 0.000 -0.913 1.563) 1.810 3.708 ( 0.000 0.739 0.631) 0.971 3.716 ( 0.000 0.976 -0.124) 0.983 3.741 ( 0.000 -1.613 0.615) 1.727 3.764 ( -0.000 -0.393 -0.473) 0.614 3.805 ( 0.000 -2.489 0.831) 2.624 3.822 ( 0.000 0.990 0.472) 1.097 3.842 ( 0.000 -0.511 1.047) 1.165 3.861 ( 0.000 0.094 1.107) 1.111 3.886 ( 0.000 -0.595 0.783) 0.984 3.918 ( 0.000 0.579 0.762) 0.957 3.923 ( -0.000 -0.988 -0.058) 0.989 3.963 ( 0.000 -0.014 0.285) 0.285 3.978 ( -0.000 -1.739 0.418) 1.788 3.986 ( -0.000 1.867 -0.615) 1.965 4.025 ( 0.000 -0.768 0.646) 1.004 4.040 ( -0.000 0.524 -2.270) 2.330 4.075 ( -0.000 -0.634 0.044) 0.635 4.108 ( -0.000 -0.829 0.200) 0.853 4.138 ( 0.000 -0.454 1.189) 1.273 4.149 ( 0.000 0.679 0.581) 0.893 4.189 ( 0.000 -2.072 0.776) 2.212 4.207 ( -0.000 -1.206 -0.523) 1.314 4.241 ( 0.000 -1.575 1.480) 2.161 4.259 ( -0.000 -0.073 -2.694) 2.695 4.268 ( -0.000 0.153 -1.142) 1.152 4.277 ( -0.000 -3.305 -1.220) 3.523 4.305 ( -0.000 -2.314 0.259) 2.329 4.317 ( -0.000 -0.904 -1.003) 1.351 4.354 ( 0.000 2.026 1.072) 2.292 4.357 ( 0.000 0.766 0.689) 1.030 4.403 ( -0.000 -3.767 -0.046) 3.768 4.501 ( -0.000 -4.103 0.408) 4.124 4.534 ( 0.000 4.317 0.478) 4.344 4.622 ( 0.000 5.245 1.810) 5.549 ======================= Grid point 6 (5/18) ======================= q-point: (-0.45 -0.05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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| 0.689 ( 9.824 -9.824 -12.898) 18.957 0.697 ( 11.946 -11.946 -8.503) 18.913 1.093 ( 7.887 -7.887 3.789) 11.780 1.130 ( 5.900 -5.900 11.451) 14.169 1.155 ( 13.995 -13.995 -9.681) 22.033 1.373 ( -2.759 2.759 2.662) 4.723 1.418 ( -0.853 0.853 2.168) 2.481 1.508 ( -1.262 1.262 1.418) 2.280 1.518 ( -0.928 0.928 0.439) 1.384 1.619 ( -3.637 3.637 -5.051) 7.209 1.688 ( 0.445 -0.445 -5.758) 5.793 1.705 ( 1.845 -1.845 -4.061) 4.827 1.733 ( -1.538 1.538 -5.069) 5.516 1.779 ( -2.429 2.429 0.250) 3.445 1.795 ( -1.366 1.366 -1.351) 2.357 1.899 ( 1.541 -1.541 -0.126) 2.183 1.901 ( 0.787 -0.787 3.041) 3.238 1.920 ( 1.028 -1.028 2.889) 3.234 1.945 ( -0.978 0.978 0.679) 1.541 1.993 ( 3.438 -3.438 6.377) 8.019 1.994 ( 1.512 -1.512 2.034) 2.950 2.024 ( 2.347 -2.347 4.680) 5.738 2.059 ( 3.981 -3.981 7.087) 9.051 2.070 ( 0.732 -0.732 5.161) 5.264 2.087 ( 2.457 -2.457 1.708) 3.871 2.138 ( 3.051 -3.051 1.333) 4.516 2.146 ( 1.864 -1.864 3.170) 4.123 2.171 ( 2.493 -2.493 2.942) 4.592 2.185 ( 1.342 -1.342 1.146) 2.217 2.205 ( 0.625 -0.625 0.362) 0.955 2.211 ( 2.157 -2.157 2.958) 4.249 2.240 ( 2.307 -2.307 -1.317) 3.519 2.272 ( 0.293 -0.293 2.352) 2.389 2.300 ( 2.218 -2.218 0.229) 3.145 2.325 ( -0.355 0.355 -2.945) 2.987 2.364 ( 1.107 -1.107 -1.476) 2.152 2.366 ( 0.308 -0.308 -1.831) 1.882 2.399 ( 1.719 -1.719 0.977) 2.620 2.445 ( -0.043 0.043 0.554) 0.557 2.464 ( 1.368 -1.368 -3.998) 4.442 2.500 ( 1.040 -1.040 0.129) 1.477 2.502 ( 0.025 -0.025 1.435) 1.435 2.555 ( 0.758 -0.758 -1.230) 1.632 2.568 ( -1.865 1.865 1.560) 3.065 2.602 ( -2.975 2.975 0.094) 4.209 2.625 ( -2.168 2.168 0.967) 3.215 2.674 ( 0.190 -0.190 -2.233) 2.249 2.682 ( -0.308 0.308 0.457) 0.631 2.742 ( -1.447 1.447 0.215) 2.058 2.746 ( -0.728 0.728 0.690) 1.240 2.766 ( -0.944 0.944 0.476) 1.418 2.784 ( -0.321 0.321 -3.934) 3.960 2.835 ( -1.826 1.826 -0.346) 2.605 2.898 ( -2.332 2.332 1.752) 3.734 2.920 ( -3.242 3.242 -0.062) 4.585 2.929 ( -2.072 2.072 -1.369) 3.235 2.954 ( -3.258 3.258 -1.343) 4.800 2.982 ( -0.464 0.464 -0.544) 0.853 3.030 ( -2.070 2.070 -0.007) 2.927 3.047 ( -1.038 1.038 -0.633) 1.598 3.085 ( -1.655 1.655 -1.039) 2.560 3.131 ( -2.577 2.577 0.550) 3.685 3.155 ( -3.782 3.782 0.457) 5.368 3.173 ( -1.220 1.220 1.856) 2.534 3.193 ( -2.468 2.468 0.645) 3.549 3.233 ( -2.500 2.500 2.477) 4.316 3.239 ( -1.766 1.766 -0.884) 2.649 3.266 ( -2.658 2.658 -0.594) 3.806 3.299 ( -1.105 1.105 -0.557) 1.659 3.315 ( -2.204 2.204 -0.264) 3.128 3.325 ( -3.117 3.117 -0.240) 4.415 3.345 ( -0.597 0.597 0.098) 0.850 3.369 ( -3.379 3.379 -2.238) 5.277 3.369 ( -0.458 0.458 -0.728) 0.975 3.416 ( -2.532 2.532 -2.175) 4.190 3.432 ( -2.220 2.220 -1.468) 3.465 3.456 ( -3.303 3.303 -1.306) 4.850 3.473 ( -0.770 0.770 0.672) 1.280 3.490 ( -1.717 1.717 1.026) 2.636 3.516 ( -2.379 2.379 1.236) 3.584 3.532 ( -3.326 3.326 0.616) 4.743 3.565 ( -1.953 1.953 1.783) 3.287 3.583 ( -2.164 2.164 1.757) 3.528 3.629 ( -2.025 2.025 -2.149) 3.581 3.642 ( 0.037 -0.037 1.527) 1.528 3.660 ( -1.479 1.479 2.974) 3.636 3.710 ( -2.305 2.305 1.892) 3.769 3.727 ( 0.523 -0.523 0.644) 0.981 3.762 ( 0.572 -0.572 0.791) 1.132 3.782 ( 2.378 -2.378 1.875) 3.850 3.797 ( 2.243 -2.243 -0.406) 3.198 3.828 ( -1.562 1.562 3.158) 3.855 3.859 ( 2.180 -2.180 1.206) 3.310 3.889 ( 1.500 -1.500 2.572) 3.334 3.902 ( 2.708 -2.708 -0.040) 3.830 3.942 ( 2.560 -2.560 0.140) 3.623 3.944 ( 2.548 -2.548 0.529) 3.642 3.973 ( 2.956 -2.956 0.722) 4.242 4.011 ( 2.138 -2.138 0.735) 3.111 4.024 ( 2.350 -2.350 -0.122) 3.326 4.046 ( 2.556 -2.556 0.483) 3.646 4.052 ( 1.848 -1.848 -0.231) 2.623 4.058 ( 2.983 -2.983 -2.798) 5.062 4.125 ( 1.997 -1.997 -0.596) 2.886 4.141 ( 1.896 -1.896 -0.248) 2.692 4.151 ( 0.665 -0.665 0.526) 1.078 4.152 ( 1.371 -1.371 0.135) 1.943 4.199 ( 1.535 -1.535 0.297) 2.191 4.221 ( 1.740 -1.740 -1.896) 3.107 4.226 ( 0.919 -0.919 -0.668) 1.462 4.264 ( 1.157 -1.157 -0.573) 1.733 4.273 ( 0.828 -0.828 0.069) 1.172 4.290 ( 1.137 -1.137 0.389) 1.654 4.306 ( 0.550 -0.550 0.023) 0.778 4.317 ( 1.379 -1.379 -1.605) 2.526 4.378 ( -0.025 0.025 1.292) 1.292 4.388 ( 0.141 -0.141 0.465) 0.506 4.402 ( 0.370 -0.370 2.720) 2.770 4.597 ( -3.568 3.568 1.129) 5.170 4.673 ( -3.993 3.993 3.060) 6.423 ======================= Grid point 8 (6/18) ======================= q-point: ( 0.55 -0.05 -0.35) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -11.217 8.300 7.777) 15.975 0.959 ( -11.110 9.263 7.023) 16.080 1.173 ( 5.900 5.490 -5.182) 9.581 1.223 ( 4.199 4.043 -4.130) 7.144 1.245 ( -1.071 5.225 -6.889) 8.713 1.309 ( 2.158 3.963 -5.555) 7.157 1.467 ( 0.417 -1.466 0.052) 1.525 1.518 ( -3.962 0.438 3.123) 5.064 1.565 ( -5.081 3.632 4.035) 7.436 1.598 ( -5.658 0.798 5.604) 8.004 1.668 ( 1.694 -3.417 0.062) 3.814 1.717 ( 1.302 -0.339 2.322) 2.683 1.741 ( 0.659 -4.250 0.453) 4.325 1.783 ( -3.835 0.489 4.709) 6.092 1.822 ( -3.840 -0.431 2.196) 4.445 1.872 ( 0.170 1.317 -1.205) 1.793 1.899 ( 2.301 -1.300 -3.658) 4.513 1.947 ( 1.210 -1.847 -0.465) 2.256 1.973 ( -2.801 0.982 -1.395) 3.279 2.011 ( -0.008 2.317 0.127) 2.320 2.066 ( -3.158 2.541 -0.567) 4.093 2.083 ( -2.254 2.025 -2.326) 3.820 2.108 ( -2.508 1.055 -2.129) 3.455 2.124 ( -0.728 2.612 -0.689) 2.798 2.145 ( -1.534 1.711 0.163) 2.304 2.165 ( -0.815 3.157 -1.187) 3.469 2.189 ( -1.556 1.430 -3.309) 3.926 2.200 ( -0.865 2.462 -1.392) 2.957 2.214 ( -0.951 2.507 -1.692) 3.170 2.239 ( -2.161 0.565 -1.162) 2.518 2.266 ( -0.605 1.443 -0.257) 1.586 2.280 ( -1.803 0.758 -0.357) 1.989 2.300 ( -2.557 -0.410 -0.271) 2.604 2.310 ( 0.536 0.398 -0.221) 0.704 2.339 ( 0.029 1.356 -0.133) 1.363 2.370 ( -0.112 1.473 -1.710) 2.260 2.387 ( 3.354 2.342 -0.444) 4.115 2.404 ( 1.125 0.403 1.685) 2.066 2.426 ( 1.341 0.540 -0.390) 1.497 2.447 ( 3.980 2.276 0.409) 4.603 2.472 ( 2.725 1.972 -0.216) 3.371 2.498 ( 0.690 -0.672 -0.339) 1.021 2.527 ( -1.518 -0.551 0.001) 1.615 2.554 ( -0.610 0.345 0.532) 0.880 2.581 ( 0.880 -0.984 -0.510) 1.415 2.596 ( -1.640 -1.508 -0.705) 2.337 2.635 ( 0.587 0.667 -0.398) 0.973 2.661 ( 0.665 0.167 -1.404) 1.562 2.732 ( 0.346 -0.304 1.688) 1.749 2.754 ( -1.785 0.150 1.181) 2.145 2.784 ( -0.480 0.685 -0.651) 1.060 2.790 ( 1.461 -2.071 1.444) 2.916 2.809 ( -0.131 -1.689 0.107) 1.697 2.824 ( 2.138 -2.055 1.607) 3.373 2.857 ( 1.117 -2.533 1.722) 3.260 2.885 ( -0.368 -1.015 0.334) 1.130 2.929 ( 0.702 0.388 0.500) 0.946 2.952 ( 3.827 -0.788 -0.172) 3.911 2.960 ( 2.806 -1.394 -0.797) 3.233 3.001 ( 1.400 1.471 -0.783) 2.177 3.018 ( 5.757 -0.780 1.344) 5.963 3.048 ( 2.371 -0.017 1.202) 2.658 3.077 ( 0.805 -1.512 -0.625) 1.824 3.124 ( 2.634 -1.764 -0.968) 3.314 3.152 ( 0.769 -4.619 -1.891) 5.050 3.179 ( 1.173 -3.114 -0.731) 3.407 3.199 ( 3.155 -0.966 0.695) 3.372 3.227 ( 1.405 0.829 1.016) 1.922 3.231 ( 1.116 -4.295 -0.365) 4.453 3.260 ( 1.659 -3.139 1.421) 3.824 3.310 ( 0.465 -1.926 -0.117) 1.985 3.317 ( 0.685 -1.831 0.039) 1.955 3.331 ( -0.650 -7.123 0.448) 7.166 3.356 ( 0.905 -2.397 -0.120) 2.565 3.406 ( -1.454 -3.282 1.007) 3.728 3.423 ( 1.387 -4.285 -0.885) 4.590 3.439 ( -0.371 -3.966 1.764) 4.356 3.455 ( -0.210 -2.459 3.057) 3.929 3.468 ( 0.437 -3.455 -2.147) 4.091 3.489 ( 1.136 -4.243 -2.041) 4.843 3.524 ( -0.154 -3.504 -0.108) 3.509 3.538 ( -0.517 -3.704 -0.445) 3.766 3.585 ( -1.004 -3.122 0.358) 3.299 3.598 ( 0.956 -1.622 1.126) 2.194 3.618 ( 1.307 -2.393 -2.069) 3.422 3.633 ( 0.951 -2.102 -1.311) 2.653 3.697 ( -0.405 -1.687 2.010) 2.655 3.717 ( -0.275 0.497 -1.593) 1.691 3.755 ( 2.231 -2.474 -4.064) 5.255 3.780 ( 0.191 -0.767 0.237) 0.825 3.829 ( -0.664 0.779 -1.255) 1.619 3.845 ( -1.413 0.794 0.605) 1.730 3.895 ( -1.851 4.676 0.451) 5.049 3.918 ( -0.622 3.748 -0.679) 3.859 3.944 ( -1.623 4.105 -0.110) 4.416 3.968 ( -0.702 5.419 0.073) 5.465 3.996 ( 0.960 3.692 -0.461) 3.843 4.014 ( -1.168 2.922 -0.990) 3.298 4.041 ( -1.540 4.732 -0.711) 5.027 4.065 ( -0.911 4.930 0.577) 5.046 4.074 ( -1.510 2.407 0.023) 2.841 4.098 ( -1.389 2.893 0.083) 3.211 4.107 ( 0.372 3.226 0.284) 3.260 4.125 ( -0.170 1.488 0.218) 1.513 4.161 ( -1.204 2.090 -0.403) 2.445 4.178 ( -0.570 1.649 -0.510) 1.818 4.198 ( 0.204 0.814 0.149) 0.852 4.213 ( -0.529 0.482 -0.493) 0.869 4.242 ( -0.473 -0.161 1.082) 1.192 4.251 ( -0.778 0.036 0.814) 1.126 4.275 ( 0.425 0.342 1.634) 1.723 4.290 ( -1.842 1.293 0.082) 2.252 4.317 ( -1.737 0.851 -0.182) 1.943 4.321 ( -1.502 -0.333 0.569) 1.640 4.351 ( 0.655 0.756 -0.716) 1.230 4.365 ( 1.439 0.677 -0.563) 1.687 4.389 ( -2.269 -0.821 0.057) 2.414 4.466 ( -2.830 -2.769 -0.320) 3.972 4.509 ( 2.911 -2.275 -0.370) 3.713 4.578 ( 4.534 -3.646 -1.592) 6.032 ======================= Grid point 10 (7/18) ======================= q-point: ( 0.10 -0.10 0.10) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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| 0.370 ( -0.000 17.242 0.000) 17.242 0.379 ( -0.000 17.465 0.000) 17.465 0.735 ( -0.000 33.320 0.000) 33.320 1.225 ( -0.000 3.194 0.000) 3.194 1.228 ( -0.000 1.872 0.000) 1.872 1.317 ( -0.000 0.881 0.000) 0.881 1.381 ( -0.000 7.899 0.000) 7.899 1.508 ( 0.000 -7.603 -0.000) 7.603 1.560 ( 0.000 -8.355 -0.000) 8.355 1.600 ( 0.000 -4.591 -0.000) 4.591 1.644 ( 0.000 -3.791 -0.000) 3.791 1.690 ( 0.000 -0.227 -0.000) 0.227 1.768 ( -0.000 2.071 0.000) 2.071 1.776 ( 0.000 -0.343 -0.000) 0.343 1.823 ( -0.000 1.643 0.000) 1.643 1.869 ( -0.000 3.983 0.000) 3.983 1.885 ( -0.000 6.385 0.000) 6.385 1.903 ( -0.000 1.710 0.000) 1.710 1.958 ( 0.000 -1.360 -0.000) 1.360 2.001 ( 0.000 -0.603 -0.000) 0.603 2.005 ( -0.000 2.672 0.000) 2.672 2.058 ( 0.000 -0.105 -0.000) 0.105 2.075 ( 0.000 -0.819 -0.000) 0.819 2.113 ( -0.000 1.814 0.000) 1.814 2.123 ( -0.000 0.091 0.000) 0.091 2.142 ( -0.000 1.863 0.000) 1.863 2.150 ( -0.000 5.282 0.000) 5.282 2.167 ( 0.000 -0.461 -0.000) 0.461 2.173 ( 0.000 -3.404 -0.000) 3.404 2.219 ( -0.000 2.125 0.000) 2.125 2.226 ( -0.000 2.672 0.000) 2.672 2.260 ( -0.000 0.739 0.000) 0.739 2.282 ( -0.000 0.803 0.000) 0.803 2.305 ( -0.000 2.107 0.000) 2.107 2.312 ( 0.000 -0.519 -0.000) 0.519 2.341 ( -0.000 1.900 0.000) 1.900 2.342 ( -0.000 1.622 0.000) 1.622 2.396 ( -0.000 2.802 0.000) 2.802 2.407 ( -0.000 5.070 0.000) 5.070 2.448 ( -0.000 0.926 0.000) 0.926 2.464 ( -0.000 1.876 0.000) 1.876 2.508 ( 0.000 -0.676 -0.000) 0.676 2.546 ( 0.000 -1.077 -0.000) 1.077 2.582 ( 0.000 -2.098 -0.000) 2.098 2.592 ( -0.000 0.824 0.000) 0.824 2.616 ( -0.000 0.451 0.000) 0.451 2.647 ( 0.000 -1.566 -0.000) 1.566 2.663 ( -0.000 0.024 0.000) 0.024 2.754 ( 0.000 -1.507 -0.000) 1.507 2.757 ( 0.000 -1.583 -0.000) 1.583 2.789 ( 0.000 -3.443 -0.000) 3.443 2.813 ( 0.000 -5.091 -0.000) 5.091 2.886 ( 0.000 -3.284 -0.000) 3.284 2.898 ( -0.000 2.182 0.000) 2.182 2.926 ( 0.000 -2.800 -0.000) 2.800 2.952 ( 0.000 -4.113 -0.000) 4.113 2.982 ( 0.000 -3.416 -0.000) 3.416 3.001 ( 0.000 -8.038 -0.000) 8.038 3.041 ( 0.000 -2.796 -0.000) 2.796 3.047 ( 0.000 -1.586 -0.000) 1.586 3.112 ( 0.000 -3.867 -0.000) 3.867 3.166 ( 0.000 -1.329 -0.000) 1.329 3.176 ( 0.000 -4.321 -0.000) 4.321 3.191 ( -0.000 0.006 0.000) 0.006 3.218 ( -0.000 0.352 0.000) 0.352 3.255 ( 0.000 -5.005 -0.000) 5.005 3.258 ( 0.000 -3.523 -0.000) 3.523 3.279 ( -0.000 0.286 0.000) 0.286 3.310 ( 0.000 -3.655 -0.000) 3.655 3.335 ( 0.000 -3.700 -0.000) 3.700 3.346 ( -0.000 2.100 0.000) 2.100 3.371 ( 0.000 -5.530 -0.000) 5.530 3.386 ( 0.000 -2.104 -0.000) 2.104 3.421 ( -0.000 2.453 0.000) 2.453 3.445 ( 0.000 -4.969 -0.000) 4.969 3.453 ( 0.000 -3.515 -0.000) 3.515 3.491 ( 0.000 -1.989 -0.000) 1.989 3.569 ( -0.000 1.581 0.000) 1.581 3.581 ( -0.000 0.696 0.000) 0.696 3.584 ( -0.000 0.905 0.000) 0.905 3.611 ( 0.000 -0.993 -0.000) 0.993 3.618 ( 0.000 -0.125 -0.000) 0.125 3.644 ( 0.000 -1.603 -0.000) 1.603 3.658 ( -0.000 1.309 0.000) 1.309 3.669 ( 0.000 -4.626 -0.000) 4.626 3.689 ( -0.000 1.837 0.000) 1.837 3.693 ( -0.000 0.590 0.000) 0.590 3.721 ( -0.000 1.353 0.000) 1.353 3.722 ( -0.000 0.888 0.000) 0.888 3.748 ( 0.000 -0.278 -0.000) 0.278 3.819 ( -0.000 1.559 0.000) 1.559 3.835 ( 0.000 -1.501 -0.000) 1.501 3.847 ( -0.000 3.265 0.000) 3.265 3.872 ( -0.000 2.023 0.000) 2.023 3.900 ( 0.000 -0.980 -0.000) 0.980 3.914 ( -0.000 1.408 0.000) 1.408 3.916 ( -0.000 0.963 0.000) 0.963 3.938 ( -0.000 2.826 0.000) 2.826 3.965 ( 0.000 -1.467 -0.000) 1.467 3.992 ( -0.000 1.049 0.000) 1.049 4.024 ( 0.000 -0.639 -0.000) 0.639 4.028 ( -0.000 1.891 0.000) 1.891 4.046 ( -0.000 1.643 0.000) 1.643 4.062 ( -0.000 2.928 0.000) 2.928 4.095 ( -0.000 2.048 0.000) 2.048 4.112 ( -0.000 1.859 0.000) 1.859 4.164 ( -0.000 1.224 0.000) 1.224 4.166 ( -0.000 4.588 0.000) 4.588 4.193 ( -0.000 0.337 0.000) 0.337 4.211 ( -0.000 1.222 0.000) 1.222 4.214 ( -0.000 1.319 0.000) 1.319 4.266 ( -0.000 0.359 0.000) 0.359 4.268 ( -0.000 1.973 0.000) 1.973 4.288 ( -0.000 3.710 0.000) 3.710 4.303 ( -0.000 0.246 0.000) 0.246 4.402 ( 0.000 -1.108 -0.000) 1.108 4.407 ( 0.000 -1.025 -0.000) 1.025 4.449 ( -0.000 0.499 0.000) 0.499 4.655 ( 0.000 -4.084 -0.000) 4.084 4.749 ( 0.000 -4.217 -0.000) 4.217 ======================= Grid point 11 (8/18) ======================= q-point: ( 0.10 -0.10 0.30) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 7.792 13.898 0.000) 15.934 0.897 ( 12.890 12.969 0.000) 18.285 1.235 ( 4.488 -6.858 -0.000) 8.196 1.271 ( 3.359 -2.915 -0.000) 4.448 1.300 ( 3.340 -3.907 -0.000) 5.140 1.359 ( 2.628 -9.341 -0.000) 9.704 1.456 ( 2.996 6.675 0.000) 7.317 1.497 ( 3.982 9.319 0.000) 10.134 1.529 ( 3.076 5.062 0.000) 5.923 1.586 ( -0.191 3.064 0.000) 3.070 1.653 ( 0.535 1.847 0.000) 1.923 1.687 ( -4.984 -3.273 0.000) 5.962 1.703 ( 2.989 3.445 0.000) 4.561 1.752 ( -4.941 2.361 0.000) 5.476 1.792 ( -3.244 5.893 0.000) 6.727 1.870 ( -3.414 -2.910 0.000) 4.486 1.940 ( -1.465 -1.509 -0.000) 2.103 1.963 ( -1.182 2.692 0.000) 2.940 1.986 ( 2.927 -1.857 -0.000) 3.466 2.003 ( 1.983 4.545 0.000) 4.958 2.053 ( 3.319 2.280 -0.000) 4.027 2.099 ( 2.806 -0.517 -0.000) 2.854 2.142 ( 2.478 -0.919 -0.000) 2.643 2.146 ( 3.246 1.160 -0.000) 3.447 2.157 ( 1.215 -2.700 -0.000) 2.961 2.169 ( 2.278 0.054 -0.000) 2.279 2.207 ( 2.549 1.277 -0.000) 2.851 2.225 ( 0.487 -1.741 -0.000) 1.808 2.232 ( -0.522 1.558 0.000) 1.643 2.245 ( -0.612 1.508 0.000) 1.627 2.261 ( 1.472 0.937 -0.000) 1.745 2.276 ( 1.576 0.990 -0.000) 1.861 2.311 ( 0.860 1.075 0.000) 1.376 2.316 ( -1.398 1.331 0.000) 1.931 2.336 ( 1.049 -0.772 -0.000) 1.302 2.379 ( 0.391 -2.486 -0.000) 2.517 2.401 ( 0.564 -1.836 -0.000) 1.921 2.411 ( 2.133 -1.774 -0.000) 2.774 2.434 ( 1.700 -4.102 -0.000) 4.440 2.448 ( 3.055 -0.798 -0.000) 3.158 2.466 ( 2.267 -2.360 -0.000) 3.272 2.507 ( 0.426 1.388 0.000) 1.452 2.521 ( -0.084 -0.272 -0.000) 0.285 2.542 ( 0.213 -2.622 -0.000) 2.631 2.588 ( -0.955 1.880 0.000) 2.109 2.609 ( -0.058 -2.295 -0.000) 2.295 2.657 ( -3.265 -0.439 0.000) 3.295 2.664 ( 2.119 -1.229 -0.000) 2.449 2.712 ( -2.730 4.444 0.000) 5.216 2.732 ( 1.768 1.783 0.000) 2.511 2.766 ( 0.228 -0.109 -0.000) 0.253 2.786 ( -0.936 -1.364 -0.000) 1.654 2.803 ( -2.331 -1.526 0.000) 2.786 2.826 ( -0.420 1.011 0.000) 1.095 2.855 ( -2.217 -0.999 0.000) 2.432 2.870 ( -1.542 1.822 0.000) 2.387 2.918 ( 1.754 0.713 -0.000) 1.893 2.954 ( -2.276 -1.693 0.000) 2.836 2.972 ( -0.533 -3.677 -0.000) 3.716 3.001 ( 0.216 -3.578 -0.000) 3.585 3.007 ( -0.638 -5.082 -0.000) 5.122 3.046 ( 2.116 -0.801 -0.000) 2.263 3.097 ( -2.328 -2.152 0.000) 3.170 3.127 ( -1.802 -2.728 -0.000) 3.269 3.161 ( -1.843 -4.816 -0.000) 5.156 3.177 ( -3.489 -2.391 0.000) 4.229 3.196 ( -2.071 -1.790 0.000) 2.737 3.201 ( -0.360 0.616 0.000) 0.714 3.245 ( -4.115 -2.370 0.000) 4.749 3.267 ( -5.207 -0.299 0.000) 5.216 3.285 ( -2.573 1.150 0.000) 2.819 3.311 ( -4.024 -0.375 0.000) 4.042 3.345 ( -3.585 1.154 0.000) 3.766 3.368 ( -2.136 -0.439 0.000) 2.181 3.390 ( -2.469 -1.155 0.000) 2.726 3.406 ( -6.231 2.038 0.000) 6.556 3.416 ( -2.093 0.343 0.000) 2.121 3.444 ( -4.038 -3.097 0.000) 5.089 3.471 ( -6.537 -0.569 0.000) 6.562 3.515 ( -3.138 0.539 0.000) 3.184 3.536 ( -4.080 1.047 0.000) 4.212 3.540 ( -1.044 -1.258 -0.000) 1.635 3.572 ( -3.880 -0.363 0.000) 3.897 3.596 ( -1.156 -0.594 0.000) 1.300 3.627 ( -1.599 -1.480 0.000) 2.178 3.654 ( -4.374 0.230 0.000) 4.380 3.705 ( -0.056 -1.342 -0.000) 1.343 3.731 ( -0.234 -1.009 -0.000) 1.036 3.778 ( -0.352 -2.150 -0.000) 2.179 3.787 ( 0.029 -1.619 -0.000) 1.620 3.818 ( -1.504 0.932 0.000) 1.769 3.872 ( 0.438 0.639 0.000) 0.774 3.894 ( 3.519 1.286 -0.000) 3.747 3.921 ( 2.934 1.217 -0.000) 3.176 3.955 ( 4.987 -0.391 -0.000) 5.003 3.969 ( 5.171 0.107 -0.000) 5.172 3.979 ( 3.238 -0.046 -0.000) 3.238 4.019 ( 4.038 -0.665 -0.000) 4.092 4.045 ( 6.172 1.238 -0.000) 6.295 4.061 ( 4.083 3.371 -0.000) 5.294 4.073 ( 4.129 0.138 -0.000) 4.131 4.104 ( 3.075 1.056 -0.000) 3.251 4.106 ( 1.255 1.531 0.000) 1.980 4.138 ( 2.507 -0.504 -0.000) 2.557 4.165 ( 2.220 -0.613 -0.000) 2.303 4.179 ( 1.118 0.505 -0.000) 1.227 4.188 ( -0.977 1.032 0.000) 1.421 4.213 ( 0.755 3.001 0.000) 3.095 4.236 ( 0.399 0.661 0.000) 0.772 4.237 ( 0.399 0.288 -0.000) 0.492 4.256 ( -0.233 -0.151 0.000) 0.277 4.292 ( 1.468 1.829 0.000) 2.345 4.314 ( 0.085 1.301 0.000) 1.304 4.323 ( 1.187 1.180 -0.000) 1.674 4.358 ( 0.172 -0.158 -0.000) 0.234 4.369 ( 0.786 -1.320 -0.000) 1.537 4.391 ( -0.999 1.740 0.000) 2.006 4.468 ( -2.740 2.836 0.000) 3.943 4.517 ( -2.468 -4.326 -0.000) 4.981 4.590 ( -3.791 -5.159 -0.000) 6.402 ======================= Grid point 12 (9/18) ======================= q-point: ( 0.10 0.90 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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| 1.198 ( 3.907 -5.504 0.000) 6.750 1.198 ( 5.504 -3.907 0.000) 6.750 1.242 ( -3.142 -6.739 -0.000) 7.436 1.242 ( 6.739 3.142 -0.000) 7.436 1.303 ( 1.855 -7.417 -0.000) 7.646 1.303 ( 7.417 -1.855 -0.000) 7.646 1.443 ( -7.233 -8.722 0.000) 11.331 1.443 ( 8.722 7.233 0.000) 11.331 1.572 ( -3.844 3.191 0.000) 4.996 1.572 ( -3.191 3.844 0.000) 4.996 1.679 ( -2.847 2.597 0.000) 3.854 1.679 ( -2.597 2.847 0.000) 3.854 1.826 ( -1.421 0.578 0.000) 1.534 1.826 ( -0.578 1.421 0.000) 1.534 1.882 ( 1.115 -1.736 0.000) 2.063 1.882 ( 1.736 -1.115 0.000) 2.063 1.951 ( 2.722 -2.727 0.000) 3.853 1.951 ( 2.727 -2.722 0.000) 3.853 1.992 ( -1.132 -2.180 0.000) 2.456 1.992 ( 2.180 1.132 0.000) 2.456 2.089 ( 2.269 -3.154 0.000) 3.885 2.089 ( 3.154 -2.269 0.000) 3.885 2.144 ( -0.531 -2.758 0.000) 2.809 2.144 ( 2.758 0.531 0.000) 2.809 2.192 ( 1.134 -2.804 0.000) 3.025 2.192 ( 2.804 -1.134 0.000) 3.025 2.233 ( -0.367 -0.764 0.000) 0.847 2.233 ( 0.764 0.367 0.000) 0.847 2.253 ( 3.102 -3.126 0.000) 4.404 2.253 ( 3.126 -3.102 0.000) 4.404 2.299 ( 0.914 -1.405 0.000) 1.676 2.299 ( 1.405 -0.914 0.000) 1.676 2.325 ( 1.601 -2.224 -0.000) 2.740 2.325 ( 2.224 -1.601 -0.000) 2.740 2.364 ( -0.084 -0.914 0.000) 0.918 2.364 ( 0.914 0.084 0.000) 0.918 2.429 ( -1.806 -1.231 0.000) 2.185 2.429 ( 1.231 1.806 0.000) 2.185 2.452 ( -1.444 -3.719 -0.000) 3.990 2.452 ( 3.719 1.444 -0.000) 3.990 2.485 ( -2.059 -2.915 -0.000) 3.569 2.485 ( 2.915 2.059 -0.000) 3.569 2.531 ( -1.736 -2.583 -0.000) 3.112 2.531 ( 2.583 1.736 -0.000) 3.112 2.580 ( -0.941 -0.264 0.000) 0.977 2.580 ( 0.264 0.941 0.000) 0.977 2.647 ( -2.068 -1.805 0.000) 2.745 2.647 ( 1.805 2.068 0.000) 2.745 2.723 ( -2.484 0.697 0.000) 2.580 2.723 ( -0.697 2.484 0.000) 2.580 2.780 ( 0.156 -0.524 0.000) 0.546 2.780 ( 0.524 -0.156 0.000) 0.546 2.793 ( -4.179 1.039 0.000) 4.306 2.793 ( -1.039 4.179 0.000) 4.306 2.840 ( -3.318 1.546 0.000) 3.661 2.840 ( -1.546 3.318 0.000) 3.661 2.924 ( -0.673 -0.158 0.000) 0.691 2.924 ( 0.158 0.673 0.000) 0.691 2.946 ( -3.065 0.785 0.000) 3.164 2.946 ( -0.785 3.065 0.000) 3.164 3.011 ( -0.678 -1.738 0.000) 1.866 3.011 ( 1.738 0.678 0.000) 1.866 3.056 ( -4.740 0.378 0.000) 4.755 3.056 ( -0.378 4.740 0.000) 4.755 3.101 ( -1.876 -0.104 0.000) 1.879 3.101 ( 0.104 1.876 0.000) 1.879 3.142 ( -4.476 1.987 0.000) 4.897 3.142 ( -1.987 4.476 0.000) 4.897 3.192 ( -4.412 0.305 0.000) 4.423 3.192 ( -0.305 4.412 0.000) 4.423 3.278 ( -4.247 2.397 0.000) 4.876 3.278 ( -2.397 4.247 0.000) 4.876 3.317 ( -1.973 1.446 0.000) 2.446 3.317 ( -1.446 1.973 0.000) 2.446 3.342 ( 0.110 -1.884 0.000) 1.887 3.342 ( 1.884 -0.110 0.000) 1.887 3.388 ( -0.613 -1.338 0.000) 1.472 3.388 ( 1.338 0.613 0.000) 1.472 3.444 ( -2.542 -2.340 0.000) 3.455 3.444 ( 2.340 2.542 0.000) 3.455 3.507 ( -2.033 0.518 0.000) 2.098 3.507 ( -0.518 2.033 0.000) 2.098 3.532 ( -1.852 0.702 0.000) 1.981 3.532 ( -0.702 1.852 0.000) 1.981 3.636 ( -2.919 -2.039 0.000) 3.561 3.636 ( 2.039 2.919 0.000) 3.561 3.659 ( -1.222 -1.791 0.000) 2.168 3.659 ( 1.791 1.222 0.000) 2.168 3.747 ( -0.206 -0.924 0.000) 0.947 3.747 ( 0.924 0.206 0.000) 0.947 3.834 ( -0.457 -0.564 0.000) 0.726 3.834 ( 0.564 0.457 0.000) 0.726 3.993 ( 1.231 -2.127 -0.000) 2.457 3.993 ( 2.127 -1.231 -0.000) 2.457 4.020 ( -0.076 -2.316 0.000) 2.317 4.020 ( 2.316 0.076 0.000) 2.317 4.057 ( 1.917 -3.411 -0.000) 3.913 4.057 ( 3.411 -1.917 -0.000) 3.913 4.086 ( 0.359 -2.678 0.000) 2.702 4.086 ( 2.678 -0.359 0.000) 2.702 4.153 ( -0.357 -0.955 0.000) 1.019 4.153 ( 0.955 0.357 0.000) 1.019 4.169 ( 0.016 -1.944 -0.000) 1.944 4.169 ( 1.944 -0.016 -0.000) 1.944 4.188 ( -0.402 -2.213 0.000) 2.249 4.188 ( 2.213 0.402 0.000) 2.249 4.221 ( 0.464 -0.873 0.000) 0.989 4.221 ( 0.873 -0.464 0.000) 0.989 4.248 ( -0.734 0.134 0.000) 0.746 4.248 ( -0.134 0.734 0.000) 0.746 4.290 ( -0.916 -0.638 0.000) 1.116 4.290 ( 0.638 0.916 0.000) 1.116 4.328 ( -0.645 -0.091 0.000) 0.651 4.328 ( 0.091 0.645 0.000) 0.651 4.377 ( 0.749 -1.753 0.000) 1.907 4.377 ( 1.753 -0.749 0.000) 1.907 4.411 ( -1.552 -2.429 -0.000) 2.883 4.411 ( 2.429 1.552 -0.000) 2.883 4.471 ( -2.351 1.932 0.000) 3.043 4.471 ( -1.932 2.351 0.000) 3.043 ======================= Grid point 16 (10/18) ======================= q-point: (-0.35 -0.15 0.15) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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| 0.502 ( -0.000 -12.263 -12.726) 17.673 0.589 ( -0.000 -14.063 -14.877) 20.472 0.955 ( -0.000 -22.386 -23.933) 32.771 1.017 ( 0.000 -4.486 14.206) 14.898 1.080 ( 0.000 -8.771 12.790) 15.508 1.359 ( 0.000 6.945 2.010) 7.230 1.445 ( 0.000 9.724 4.169) 10.580 1.469 ( -0.000 -3.401 -2.104) 3.999 1.574 ( -0.000 -0.238 -5.644) 5.649 1.643 ( -0.000 7.760 -5.480) 9.500 1.694 ( -0.000 -1.161 -1.787) 2.131 1.731 ( -0.000 -0.420 -4.079) 4.100 1.763 ( -0.000 -1.815 -0.502) 1.883 1.795 ( -0.000 0.367 -1.625) 1.666 1.848 ( -0.000 -0.239 -1.220) 1.243 1.864 ( 0.000 -1.838 1.861) 2.616 1.889 ( -0.000 -3.168 0.912) 3.297 1.914 ( 0.000 0.651 3.714) 3.771 1.923 ( 0.000 -1.472 1.886) 2.392 1.964 ( 0.000 -1.832 10.252) 10.415 1.982 ( 0.000 -3.535 10.107) 10.707 1.988 ( 0.000 -0.999 1.208) 1.568 1.998 ( 0.000 -2.374 3.876) 4.545 2.057 ( 0.000 -0.815 4.328) 4.405 2.069 ( -0.000 -4.439 0.467) 4.464 2.100 ( 0.000 -2.057 4.985) 5.393 2.119 ( 0.000 -2.791 0.927) 2.941 2.146 ( 0.000 -0.276 2.095) 2.114 2.170 ( 0.000 -3.273 1.097) 3.452 2.182 ( 0.000 -1.345 3.502) 3.752 2.196 ( 0.000 -1.345 1.154) 1.772 2.217 ( -0.000 -2.051 -0.247) 2.066 2.260 ( 0.000 -1.287 2.105) 2.467 2.282 ( 0.000 -0.566 2.511) 2.574 2.312 ( -0.000 -1.309 -2.194) 2.555 2.343 ( -0.000 1.025 -3.823) 3.958 2.384 ( -0.000 -3.491 -0.069) 3.492 2.401 ( -0.000 -0.272 -3.854) 3.864 2.407 ( -0.000 -1.975 -1.734) 2.628 2.465 ( 0.000 -1.222 0.461) 1.306 2.473 ( -0.000 -0.527 -2.519) 2.573 2.512 ( 0.000 -0.452 1.800) 1.856 2.548 ( -0.000 -0.621 -2.255) 2.339 2.582 ( 0.000 4.329 1.220) 4.497 2.624 ( 0.000 1.654 1.320) 2.116 2.644 ( -0.000 0.903 -0.804) 1.209 2.655 ( 0.000 2.992 0.410) 3.020 2.708 ( -0.000 1.084 -0.658) 1.268 2.740 ( -0.000 -0.241 -1.332) 1.354 2.768 ( -0.000 0.484 -1.413) 1.494 2.774 ( 0.000 3.419 0.637) 3.478 2.800 ( 0.000 3.278 0.736) 3.359 2.881 ( 0.000 1.052 0.933) 1.406 2.906 ( -0.000 1.959 -0.745) 2.096 2.939 ( 0.000 0.497 0.030) 0.498 2.956 ( -0.000 2.584 -1.342) 2.912 2.995 ( 0.000 6.239 0.155) 6.241 3.007 ( -0.000 3.616 -1.887) 4.078 3.036 ( 0.000 2.821 0.132) 2.824 3.056 ( -0.000 1.190 -1.020) 1.567 3.102 ( 0.000 5.259 0.917) 5.339 3.154 ( 0.000 2.417 1.239) 2.716 3.164 ( 0.000 3.919 0.975) 4.038 3.210 ( -0.000 1.928 -2.156) 2.893 3.235 ( 0.000 2.956 1.157) 3.174 3.249 ( 0.000 1.804 -0.094) 1.806 3.262 ( -0.000 1.014 -0.461) 1.114 3.280 ( -0.000 0.593 -1.091) 1.241 3.308 ( 0.000 1.560 0.066) 1.561 3.322 ( 0.000 3.556 1.064) 3.712 3.347 ( -0.000 -0.094 -2.229) 2.231 3.375 ( 0.000 2.130 0.776) 2.267 3.391 ( -0.000 1.921 -1.384) 2.368 3.413 ( 0.000 3.747 0.018) 3.747 3.435 ( 0.000 1.402 0.613) 1.530 3.471 ( -0.000 0.493 -0.223) 0.541 3.495 ( -0.000 3.292 -1.673) 3.692 3.548 ( 0.000 0.270 2.389) 2.404 3.563 ( 0.000 1.074 3.416) 3.581 3.578 ( -0.000 -0.871 0.232) 0.901 3.588 ( 0.000 -1.146 0.616) 1.301 3.604 ( 0.000 -1.146 1.649) 2.008 3.632 ( 0.000 0.022 1.413) 1.413 3.639 ( 0.000 0.956 0.474) 1.067 3.664 ( 0.000 0.579 2.204) 2.279 3.687 ( 0.000 -0.174 0.112) 0.207 3.690 ( 0.000 -1.209 1.045) 1.598 3.722 ( -0.000 -0.804 -1.480) 1.684 3.725 ( 0.000 -0.496 0.195) 0.533 3.762 ( 0.000 0.931 0.476) 1.046 3.791 ( 0.000 1.605 3.708) 4.040 3.823 ( -0.000 -1.458 -0.329) 1.494 3.834 ( 0.000 0.552 0.453) 0.714 3.844 ( 0.000 -0.552 0.803) 0.975 3.872 ( 0.000 -0.694 0.646) 0.948 3.892 ( 0.000 -0.845 1.683) 1.883 3.916 ( 0.000 -2.054 2.188) 3.001 3.939 ( -0.000 -1.905 -1.718) 2.565 3.960 ( 0.000 -1.752 0.808) 1.929 3.978 ( 0.000 -0.214 0.424) 0.475 4.017 ( -0.000 -1.545 0.030) 1.545 4.029 ( -0.000 -1.630 -0.022) 1.630 4.056 ( -0.000 0.058 -0.102) 0.117 4.076 ( -0.000 -3.528 -0.701) 3.597 4.113 ( -0.000 -3.006 0.091) 3.008 4.134 ( -0.000 -0.676 -0.339) 0.757 4.138 ( -0.000 -3.214 0.516) 3.256 4.179 ( 0.000 0.196 -0.034) 0.199 4.203 ( -0.000 -1.838 -1.069) 2.126 4.206 ( -0.000 -1.504 -1.561) 2.168 4.229 ( -0.000 -1.859 -0.428) 1.907 4.257 ( -0.000 -1.826 0.190) 1.836 4.279 ( -0.000 -1.750 -0.019) 1.750 4.297 ( -0.000 -0.737 -1.189) 1.399 4.314 ( -0.000 -1.781 -0.625) 1.887 4.375 ( 0.000 -0.648 2.999) 3.068 4.392 ( 0.000 0.391 1.054) 1.124 4.408 ( 0.000 -3.073 2.508) 3.967 4.637 ( 0.000 3.944 1.291) 4.150 4.722 ( 0.000 3.647 3.902) 5.341 ======================= Grid point 19 (11/18) ======================= q-point: ( 0.65 -0.15 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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| 1.092 ( -8.568 8.568 6.320) 13.666 1.172 ( -8.008 8.008 2.088) 11.517 1.265 ( 0.255 -0.255 -1.606) 1.646 1.271 ( 0.840 -0.840 -2.466) 2.737 1.359 ( -4.290 4.290 -3.466) 6.986 1.370 ( -1.173 1.173 -4.708) 4.992 1.473 ( -1.089 1.089 -2.787) 3.184 1.473 ( 1.435 -1.435 3.286) 3.862 1.516 ( 2.266 -2.266 -3.397) 4.670 1.585 ( 1.768 -1.768 3.634) 4.412 1.633 ( 3.678 -3.678 -1.894) 5.535 1.672 ( 4.043 -4.043 2.289) 6.159 1.768 ( -6.325 6.325 4.453) 9.992 1.838 ( -1.398 1.398 3.209) 3.769 1.842 ( -2.700 2.700 2.562) 4.598 1.895 ( -2.160 2.160 -0.784) 3.154 1.920 ( 1.346 -1.346 -2.133) 2.859 1.930 ( -3.542 3.542 5.327) 7.312 2.011 ( -1.145 1.145 -2.951) 3.366 2.066 ( -0.212 0.212 -4.993) 5.002 2.102 ( -0.249 0.249 -2.861) 2.882 2.113 ( -0.361 0.361 -1.301) 1.398 2.137 ( -0.486 0.486 1.390) 1.551 2.151 ( -3.039 3.039 -1.383) 4.515 2.174 ( -0.283 0.283 1.753) 1.798 2.176 ( 0.792 -0.792 1.340) 1.746 2.206 ( 0.071 -0.071 1.363) 1.367 2.221 ( 0.297 -0.297 -0.411) 0.588 2.277 ( -2.847 2.847 -2.628) 4.808 2.285 ( -2.065 2.065 1.823) 3.443 2.290 ( -2.203 2.203 -0.374) 3.137 2.305 ( -2.191 2.191 -1.020) 3.263 2.325 ( -1.772 1.772 0.100) 2.508 2.340 ( -2.071 2.071 -0.883) 3.059 2.369 ( -0.444 0.444 0.862) 1.066 2.382 ( 0.432 -0.432 1.362) 1.493 2.426 ( 0.395 -0.395 -2.294) 2.361 2.434 ( -0.930 0.930 0.809) 1.544 2.463 ( -1.068 1.068 -2.569) 2.981 2.463 ( 0.328 -0.328 -0.449) 0.646 2.499 ( -1.076 1.076 -1.912) 2.444 2.502 ( 0.164 -0.164 0.148) 0.276 2.526 ( 0.771 -0.771 -0.009) 1.091 2.544 ( -0.796 0.796 -2.228) 2.497 2.569 ( 0.274 -0.274 0.614) 0.727 2.584 ( -0.372 0.372 -0.059) 0.529 2.641 ( 0.826 -0.826 1.629) 2.005 2.650 ( -0.093 0.093 -0.878) 0.888 2.687 ( 2.264 -2.264 0.725) 3.283 2.728 ( 2.403 -2.403 1.471) 3.703 2.760 ( 0.049 -0.049 0.905) 0.908 2.782 ( 0.874 -0.874 0.891) 1.524 2.790 ( 1.972 -1.972 0.003) 2.788 2.805 ( 0.328 -0.328 0.259) 0.531 2.823 ( 0.830 -0.830 0.786) 1.413 2.827 ( 0.769 -0.769 -0.428) 1.168 2.907 ( 0.663 -0.663 1.273) 1.581 2.925 ( 0.035 -0.035 0.330) 0.334 2.943 ( 2.294 -2.294 -1.598) 3.617 2.975 ( 2.459 -2.459 -0.755) 3.559 3.010 ( 0.065 -0.065 0.607) 0.614 3.024 ( 1.247 -1.247 -2.474) 3.038 3.046 ( 1.561 -1.561 0.968) 2.410 3.061 ( 2.370 -2.370 -1.331) 3.607 3.107 ( 1.947 -1.947 0.690) 2.839 3.112 ( 1.704 -1.704 0.517) 2.465 3.138 ( 2.411 -2.411 -0.054) 3.410 3.170 ( 2.136 -2.136 -0.152) 3.024 3.175 ( 2.830 -2.830 -0.158) 4.005 3.181 ( 1.306 -1.306 0.376) 1.886 3.247 ( 2.121 -2.121 2.941) 4.201 3.272 ( 1.750 -1.750 1.332) 2.811 3.279 ( 0.050 -0.050 0.410) 0.416 3.314 ( 2.341 -2.341 0.443) 3.341 3.324 ( -0.265 0.265 0.439) 0.577 3.377 ( 0.639 -0.639 -2.088) 2.275 3.393 ( 0.846 -0.846 -1.117) 1.636 3.402 ( 1.128 -1.128 -0.986) 1.876 3.457 ( -1.083 1.083 0.729) 1.696 3.477 ( -0.826 0.826 1.869) 2.204 3.484 ( 1.031 -1.031 0.348) 1.499 3.531 ( -0.122 0.122 1.593) 1.602 3.533 ( 0.622 -0.622 -4.102) 4.195 3.570 ( 1.118 -1.118 1.003) 1.873 3.599 ( -0.354 0.354 2.390) 2.442 3.603 ( 0.629 -0.629 -3.425) 3.539 3.645 ( 1.678 -1.678 1.887) 3.032 3.675 ( 3.200 -3.200 -3.023) 5.442 3.759 ( -0.561 0.561 0.846) 1.160 3.759 ( -0.167 0.167 -1.275) 1.297 3.830 ( 0.130 -0.130 -2.224) 2.231 3.847 ( 0.321 -0.321 1.284) 1.362 3.972 ( -2.477 2.477 1.279) 3.729 3.988 ( -2.014 2.014 0.611) 2.914 4.002 ( -1.308 1.308 -0.052) 1.851 4.052 ( 0.003 -0.003 -1.423) 1.423 4.065 ( -2.610 2.610 -0.882) 3.796 4.073 ( -2.091 2.091 -0.893) 3.089 4.083 ( -1.788 1.788 -0.019) 2.529 4.095 ( -0.755 0.755 -0.276) 1.103 4.141 ( 0.146 -0.146 0.213) 0.297 4.149 ( -0.640 0.640 0.430) 1.002 4.161 ( -1.108 1.108 0.325) 1.600 4.166 ( -1.634 1.634 0.118) 2.314 4.183 ( -0.807 0.807 0.533) 1.260 4.204 ( -1.468 1.468 0.560) 2.150 4.205 ( -1.083 1.083 -0.872) 1.762 4.233 ( -0.175 0.175 1.024) 1.053 4.239 ( -0.019 0.019 0.076) 0.081 4.260 ( 0.715 -0.715 -1.137) 1.521 4.282 ( 0.297 -0.297 0.108) 0.434 4.290 ( 0.065 -0.065 1.637) 1.639 4.325 ( -0.603 0.603 1.065) 1.364 4.327 ( -0.295 0.295 -1.289) 1.355 4.368 ( -0.469 0.469 0.184) 0.688 4.384 ( -0.919 0.919 -0.306) 1.336 4.413 ( -0.984 0.984 -0.310) 1.425 4.417 ( -0.126 0.126 -0.331) 0.376 4.452 ( 2.227 -2.227 0.345) 3.168 4.499 ( 3.139 -3.139 -0.947) 4.539 ======================= Grid point 21 (12/18) ======================= q-point: ( 0.20 -0.20 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -0.000 14.935 0.000) 14.935 0.744 ( -0.000 16.630 0.000) 16.630 1.179 ( 0.000 -6.445 -0.000) 6.445 1.212 ( 0.000 -9.228 -0.000) 9.228 1.269 ( 0.000 -1.150 -0.000) 1.150 1.332 ( 0.000 -10.048 -0.000) 10.048 1.383 ( -0.000 23.199 0.000) 23.199 1.463 ( -0.000 2.227 0.000) 2.227 1.511 ( -0.000 1.888 0.000) 1.888 1.594 ( -0.000 0.699 0.000) 0.699 1.599 ( -0.000 5.786 0.000) 5.786 1.702 ( -0.000 0.391 0.000) 0.391 1.761 ( 0.000 -1.753 -0.000) 1.753 1.818 ( -0.000 3.863 0.000) 3.863 1.869 ( 0.000 -3.823 -0.000) 3.823 1.876 ( -0.000 2.074 0.000) 2.074 1.929 ( -0.000 1.237 0.000) 1.237 1.966 ( -0.000 1.892 0.000) 1.892 1.991 ( -0.000 2.985 0.000) 2.985 2.021 ( -0.000 1.493 0.000) 1.493 2.050 ( 0.000 -0.074 -0.000) 0.074 2.053 ( -0.000 0.438 0.000) 0.438 2.060 ( -0.000 0.167 0.000) 0.167 2.117 ( -0.000 0.158 0.000) 0.158 2.121 ( 0.000 -1.518 -0.000) 1.518 2.147 ( 0.000 -2.753 -0.000) 2.753 2.174 ( -0.000 0.193 0.000) 0.193 2.199 ( 0.000 -0.830 -0.000) 0.830 2.229 ( -0.000 2.823 0.000) 2.823 2.235 ( -0.000 2.358 0.000) 2.358 2.252 ( 0.000 -0.247 -0.000) 0.247 2.254 ( 0.000 -1.155 -0.000) 1.155 2.314 ( -0.000 2.641 0.000) 2.641 2.317 ( -0.000 0.382 0.000) 0.382 2.362 ( 0.000 -5.139 -0.000) 5.139 2.371 ( 0.000 -1.578 -0.000) 1.578 2.379 ( 0.000 -7.092 -0.000) 7.092 2.391 ( -0.000 1.428 0.000) 1.428 2.400 ( -0.000 1.627 0.000) 1.627 2.431 ( 0.000 -1.876 -0.000) 1.876 2.444 ( 0.000 -0.625 -0.000) 0.625 2.503 ( -0.000 1.288 0.000) 1.288 2.529 ( 0.000 -0.363 -0.000) 0.363 2.539 ( 0.000 -2.931 -0.000) 2.931 2.597 ( -0.000 3.495 0.000) 3.495 2.615 ( 0.000 -2.397 -0.000) 2.397 2.620 ( 0.000 -2.770 -0.000) 2.770 2.704 ( 0.000 -1.237 -0.000) 1.237 2.718 ( -0.000 5.245 0.000) 5.245 2.753 ( -0.000 2.651 0.000) 2.651 2.767 ( -0.000 0.691 0.000) 0.691 2.785 ( 0.000 -0.933 -0.000) 0.933 2.813 ( 0.000 -1.635 -0.000) 1.635 2.841 ( 0.000 -3.371 -0.000) 3.371 2.863 ( 0.000 -3.676 -0.000) 3.676 2.889 ( -0.000 3.314 0.000) 3.314 2.895 ( 0.000 -0.293 -0.000) 0.293 2.959 ( 0.000 -4.138 -0.000) 4.138 2.968 ( -0.000 0.362 0.000) 0.362 2.997 ( 0.000 -2.645 -0.000) 2.645 3.038 ( 0.000 -3.137 -0.000) 3.137 3.069 ( 0.000 -4.608 -0.000) 4.608 3.084 ( 0.000 -2.892 -0.000) 2.892 3.136 ( 0.000 -4.795 -0.000) 4.795 3.142 ( 0.000 -3.420 -0.000) 3.420 3.198 ( -0.000 0.632 0.000) 0.632 3.229 ( 0.000 -0.562 -0.000) 0.562 3.241 ( 0.000 -2.740 -0.000) 2.740 3.286 ( -0.000 0.258 0.000) 0.258 3.310 ( -0.000 0.760 0.000) 0.760 3.318 ( 0.000 -0.621 -0.000) 0.621 3.366 ( -0.000 0.079 0.000) 0.079 3.376 ( 0.000 -0.535 -0.000) 0.535 3.385 ( 0.000 -0.473 -0.000) 0.473 3.430 ( 0.000 -2.700 -0.000) 2.700 3.444 ( -0.000 1.600 0.000) 1.600 3.485 ( -0.000 1.792 0.000) 1.792 3.559 ( 0.000 -2.682 -0.000) 2.682 3.575 ( 0.000 -2.526 -0.000) 2.526 3.601 ( 0.000 -1.443 -0.000) 1.443 3.604 ( -0.000 1.405 0.000) 1.405 3.613 ( -0.000 1.542 0.000) 1.542 3.616 ( -0.000 0.695 0.000) 0.695 3.623 ( -0.000 0.484 0.000) 0.484 3.679 ( 0.000 -1.827 -0.000) 1.827 3.703 ( -0.000 0.728 0.000) 0.728 3.710 ( -0.000 1.037 0.000) 1.037 3.726 ( -0.000 2.258 0.000) 2.258 3.747 ( 0.000 -0.895 -0.000) 0.895 3.749 ( -0.000 0.002 0.000) 0.002 3.818 ( -0.000 0.436 0.000) 0.436 3.849 ( 0.000 -3.027 -0.000) 3.027 3.867 ( -0.000 0.350 0.000) 0.350 3.878 ( 0.000 -0.789 -0.000) 0.789 3.889 ( -0.000 1.277 0.000) 1.277 3.904 ( 0.000 -1.942 -0.000) 1.942 3.946 ( -0.000 1.706 0.000) 1.706 3.947 ( -0.000 0.491 0.000) 0.491 3.977 ( -0.000 0.220 0.000) 0.220 3.981 ( 0.000 -3.173 -0.000) 3.173 4.004 ( 0.000 -0.060 -0.000) 0.060 4.035 ( -0.000 2.140 0.000) 2.140 4.081 ( -0.000 0.130 0.000) 0.130 4.110 ( -0.000 0.761 0.000) 0.761 4.144 ( -0.000 0.471 0.000) 0.471 4.177 ( -0.000 2.040 0.000) 2.040 4.179 ( 0.000 -1.577 -0.000) 1.577 4.202 ( -0.000 1.418 0.000) 1.418 4.224 ( -0.000 3.384 0.000) 3.384 4.252 ( 0.000 -0.577 -0.000) 0.577 4.268 ( -0.000 2.048 0.000) 2.048 4.269 ( -0.000 2.907 0.000) 2.907 4.299 ( -0.000 0.290 0.000) 0.290 4.309 ( -0.000 2.241 0.000) 2.241 4.361 ( -0.000 0.245 0.000) 0.245 4.367 ( 0.000 -2.414 -0.000) 2.414 4.404 ( -0.000 2.819 0.000) 2.819 4.504 ( -0.000 4.132 0.000) 4.132 4.544 ( 0.000 -5.809 -0.000) 5.809 4.635 ( 0.000 -6.004 -0.000) 6.004 ======================= Grid point 22 (13/18) ======================= q-point: (-0.80 -0.20 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 9.695 -6.396 -0.000) 11.615 1.054 ( 6.967 -3.250 -0.000) 7.688 1.115 ( 3.841 -9.710 -0.000) 10.442 1.122 ( 6.663 3.459 -0.000) 7.507 1.177 ( 4.246 -4.413 -0.000) 6.124 1.239 ( 6.119 6.936 0.000) 9.249 1.452 ( -4.964 -4.058 0.000) 6.411 1.568 ( -2.077 2.800 0.000) 3.486 1.624 ( -2.477 -0.429 0.000) 2.514 1.668 ( -3.526 3.013 0.000) 4.638 1.705 ( 0.659 3.396 0.000) 3.460 1.731 ( -1.654 0.500 0.000) 1.728 1.756 ( 3.645 0.832 -0.000) 3.738 1.787 ( 3.499 0.883 -0.000) 3.609 1.857 ( -0.869 -0.393 0.000) 0.954 1.871 ( 0.548 -2.519 -0.000) 2.578 1.886 ( 1.514 -2.847 -0.000) 3.224 1.910 ( 0.401 -6.783 -0.000) 6.794 1.949 ( 0.064 -4.175 -0.000) 4.176 2.001 ( 1.206 -6.340 -0.000) 6.454 2.023 ( 2.715 -2.036 -0.000) 3.394 2.054 ( 0.348 -2.842 -0.000) 2.863 2.082 ( 2.599 -3.201 -0.000) 4.123 2.097 ( 4.052 0.168 -0.000) 4.056 2.145 ( 2.921 -3.633 -0.000) 4.662 2.157 ( 1.052 -6.331 -0.000) 6.418 2.169 ( 1.806 -1.788 -0.000) 2.541 2.188 ( 2.436 -0.714 -0.000) 2.539 2.216 ( 3.535 -1.025 -0.000) 3.681 2.236 ( 2.648 -0.738 -0.000) 2.749 2.261 ( -0.434 -2.367 -0.000) 2.406 2.279 ( -0.181 0.183 0.000) 0.257 2.289 ( 1.170 -0.865 -0.000) 1.455 2.316 ( -0.263 -1.027 -0.000) 1.060 2.342 ( 0.805 1.252 0.000) 1.489 2.345 ( 1.175 5.250 0.000) 5.380 2.391 ( 1.174 -0.614 -0.000) 1.325 2.411 ( 2.391 0.364 -0.000) 2.418 2.438 ( -1.013 3.599 0.000) 3.739 2.438 ( 1.814 1.807 -0.000) 2.561 2.476 ( -0.857 0.461 0.000) 0.973 2.492 ( -0.643 -0.915 -0.000) 1.119 2.518 ( 0.227 0.995 0.000) 1.021 2.559 ( 0.326 -1.386 -0.000) 1.424 2.573 ( 0.959 0.746 -0.000) 1.215 2.587 ( -1.383 0.359 0.000) 1.429 2.637 ( 1.586 -0.585 -0.000) 1.690 2.651 ( -0.812 1.655 0.000) 1.843 2.752 ( -1.070 -1.343 -0.000) 1.717 2.761 ( 0.790 -0.348 -0.000) 0.864 2.777 ( 1.189 -0.056 -0.000) 1.190 2.799 ( -3.410 0.048 0.000) 3.410 2.805 ( -1.589 -0.035 0.000) 1.590 2.863 ( 0.151 -0.954 -0.000) 0.966 2.869 ( -1.349 3.674 0.000) 3.914 2.897 ( -3.318 1.821 0.000) 3.785 2.917 ( -0.852 4.461 0.000) 4.542 2.953 ( -0.838 5.399 0.000) 5.464 2.966 ( -0.559 0.455 0.000) 0.720 2.982 ( 0.312 1.033 0.000) 1.079 3.040 ( -1.524 0.549 0.000) 1.620 3.073 ( -0.022 0.712 0.000) 0.713 3.078 ( 0.523 5.983 0.000) 6.005 3.094 ( -2.356 1.489 0.000) 2.787 3.136 ( -4.584 2.788 0.000) 5.365 3.169 ( -1.739 0.529 0.000) 1.818 3.189 ( -3.028 1.185 0.000) 3.251 3.223 ( -0.588 1.695 0.000) 1.794 3.248 ( -3.400 2.644 0.000) 4.307 3.275 ( -2.212 1.374 0.000) 2.604 3.308 ( -4.484 0.922 0.000) 4.578 3.319 ( -0.503 -1.027 -0.000) 1.144 3.348 ( -1.942 1.598 0.000) 2.515 3.364 ( -3.348 0.071 0.000) 3.349 3.396 ( -0.880 1.226 0.000) 1.509 3.408 ( -5.527 0.536 0.000) 5.553 3.429 ( -3.213 0.797 0.000) 3.310 3.446 ( -5.620 1.213 0.000) 5.750 3.459 ( -6.226 0.418 0.000) 6.240 3.507 ( -3.793 -0.967 0.000) 3.914 3.528 ( -1.510 -0.218 0.000) 1.525 3.540 ( -0.934 -1.209 -0.000) 1.528 3.572 ( -3.206 0.637 0.000) 3.269 3.597 ( -4.903 -0.204 0.000) 4.908 3.624 ( -1.952 0.949 0.000) 2.170 3.671 ( -3.616 0.381 0.000) 3.636 3.682 ( -0.175 -0.591 -0.000) 0.616 3.696 ( -1.584 -2.315 -0.000) 2.805 3.721 ( 0.020 -0.056 -0.000) 0.060 3.757 ( 0.383 -1.178 -0.000) 1.239 3.824 ( -0.086 -0.697 -0.000) 0.702 3.862 ( -1.229 -1.822 -0.000) 2.197 3.896 ( 5.935 -1.497 -0.000) 6.120 3.915 ( 5.529 -2.126 -0.000) 5.923 3.945 ( 3.759 -0.406 -0.000) 3.781 3.964 ( 4.455 -0.917 -0.000) 4.549 3.980 ( 3.795 -0.547 -0.000) 3.834 4.008 ( 4.262 0.343 -0.000) 4.276 4.031 ( 3.542 -3.142 -0.000) 4.735 4.062 ( 3.349 0.887 -0.000) 3.465 4.078 ( 2.503 -3.097 -0.000) 3.982 4.108 ( 4.201 0.144 -0.000) 4.203 4.111 ( 2.848 -0.112 -0.000) 2.850 4.131 ( 2.322 -1.261 -0.000) 2.642 4.163 ( 2.318 0.878 -0.000) 2.478 4.181 ( 2.678 0.459 -0.000) 2.717 4.185 ( 1.000 -1.255 -0.000) 1.604 4.201 ( -0.333 -2.152 -0.000) 2.177 4.244 ( 0.819 0.663 -0.000) 1.054 4.271 ( -1.038 0.353 0.000) 1.096 4.283 ( -0.354 0.824 0.000) 0.897 4.297 ( 0.745 -2.076 -0.000) 2.206 4.320 ( 0.627 -1.783 -0.000) 1.890 4.332 ( 0.222 -0.355 -0.000) 0.419 4.340 ( 0.758 0.429 -0.000) 0.871 4.357 ( 0.943 -0.379 -0.000) 1.016 4.388 ( -0.779 -1.625 -0.000) 1.802 4.463 ( -2.649 -3.305 -0.000) 4.235 4.513 ( -1.915 2.566 0.000) 3.202 4.549 ( -3.589 3.018 0.000) 4.689 ======================= Grid point 28 (14/18) ======================= q-point: (-0.25 -0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( -0.000 -0.000 -19.202) 19.202 0.345 ( -0.000 -0.000 -19.202) 19.202 0.696 ( -0.000 -0.000 -38.761) 38.761 0.967 ( 0.000 0.000 15.796) 15.796 0.967 ( 0.000 0.000 15.796) 15.796 1.423 ( -0.000 -0.000 -3.240) 3.240 1.423 ( -0.000 -0.000 -3.240) 3.240 1.580 ( -0.000 -0.000 -1.389) 1.389 1.580 ( -0.000 -0.000 -1.389) 1.389 1.707 ( 0.000 0.000 1.715) 1.715 1.719 ( 0.000 0.000 0.015) 0.015 1.732 ( 0.000 0.000 0.102) 0.102 1.732 ( 0.000 0.000 0.102) 0.102 1.783 ( 0.000 0.000 2.532) 2.532 1.823 ( -0.000 -0.000 -6.464) 6.464 1.823 ( -0.000 -0.000 -6.464) 6.464 1.906 ( 0.000 0.000 7.135) 7.135 1.913 ( 0.000 0.000 1.072) 1.072 1.913 ( 0.000 0.000 1.072) 1.072 1.934 ( 0.000 0.000 15.939) 15.939 1.968 ( 0.000 0.000 4.812) 4.812 1.983 ( 0.000 0.000 2.087) 2.087 1.983 ( 0.000 0.000 2.087) 2.087 1.996 ( 0.000 0.000 2.142) 2.142 2.001 ( 0.000 0.000 7.486) 7.486 2.083 ( 0.000 0.000 2.024) 2.024 2.083 ( 0.000 0.000 2.024) 2.024 2.117 ( 0.000 0.000 3.664) 3.664 2.165 ( 0.000 0.000 1.412) 1.412 2.176 ( 0.000 0.000 2.683) 2.683 2.176 ( 0.000 0.000 2.683) 2.683 2.199 ( 0.000 0.000 5.983) 5.983 2.229 ( 0.000 0.000 2.427) 2.427 2.295 ( -0.000 -0.000 -2.477) 2.477 2.295 ( -0.000 -0.000 -2.477) 2.477 2.318 ( 0.000 0.000 2.484) 2.484 2.378 ( -0.000 -0.000 -6.475) 6.475 2.400 ( -0.000 -0.000 -5.603) 5.603 2.400 ( -0.000 -0.000 -5.603) 5.603 2.406 ( -0.000 -0.000 -0.710) 0.710 2.472 ( 0.000 0.000 0.194) 0.194 2.515 ( 0.000 0.000 2.947) 2.947 2.554 ( -0.000 -0.000 -1.883) 1.883 2.603 ( 0.000 0.000 0.859) 0.859 2.638 ( 0.000 0.000 1.413) 1.413 2.638 ( 0.000 0.000 1.413) 1.413 2.725 ( -0.000 -0.000 -5.654) 5.654 2.733 ( -0.000 -0.000 -7.550) 7.550 2.734 ( 0.000 0.000 3.671) 3.671 2.734 ( 0.000 0.000 3.671) 3.671 2.820 ( 0.000 0.000 2.811) 2.811 2.869 ( 0.000 0.000 3.542) 3.542 2.871 ( -0.000 -0.000 -2.018) 2.018 2.958 ( -0.000 -0.000 -2.338) 2.338 2.958 ( -0.000 -0.000 -2.338) 2.338 2.970 ( -0.000 -0.000 -1.013) 1.013 3.033 ( 0.000 0.000 0.683) 0.683 3.059 ( -0.000 -0.000 -0.022) 0.022 3.059 ( -0.000 -0.000 -0.022) 0.022 3.097 ( 0.000 0.000 4.066) 4.066 3.163 ( -0.000 -0.000 -0.241) 0.241 3.163 ( -0.000 -0.000 -0.241) 0.241 3.213 ( -0.000 -0.000 -2.413) 2.413 3.222 ( -0.000 -0.000 -2.403) 2.403 3.246 ( -0.000 -0.000 -1.775) 1.775 3.280 ( -0.000 -0.000 -0.604) 0.604 3.280 ( -0.000 -0.000 -0.604) 0.604 3.291 ( 0.000 0.000 0.284) 0.284 3.291 ( 0.000 0.000 0.284) 0.284 3.309 ( 0.000 0.000 1.921) 1.921 3.412 ( -0.000 -0.000 -1.476) 1.476 3.412 ( -0.000 -0.000 -1.476) 1.476 3.426 ( 0.000 0.000 2.704) 2.704 3.460 ( -0.000 -0.000 -1.867) 1.867 3.505 ( 0.000 0.000 2.810) 2.810 3.528 ( 0.000 0.000 0.928) 0.928 3.528 ( 0.000 0.000 0.928) 0.928 3.557 ( -0.000 -0.000 -0.391) 0.391 3.581 ( 0.000 0.000 0.555) 0.555 3.582 ( 0.000 0.000 1.218) 1.218 3.582 ( 0.000 0.000 1.218) 1.218 3.601 ( 0.000 0.000 2.794) 2.794 3.619 ( 0.000 0.000 1.538) 1.538 3.619 ( 0.000 0.000 1.538) 1.538 3.626 ( 0.000 0.000 4.009) 4.009 3.675 ( -0.000 -0.000 -0.286) 0.286 3.717 ( -0.000 -0.000 -0.428) 0.428 3.743 ( -0.000 -0.000 -1.741) 1.741 3.743 ( -0.000 -0.000 -1.741) 1.741 3.769 ( 0.000 0.000 4.419) 4.419 3.798 ( -0.000 -0.000 -1.284) 1.284 3.817 ( 0.000 0.000 0.239) 0.239 3.817 ( 0.000 0.000 0.239) 0.239 3.858 ( 0.000 0.000 1.453) 1.453 3.867 ( -0.000 -0.000 -0.231) 0.231 3.872 ( -0.000 -0.000 -0.091) 0.091 3.898 ( 0.000 0.000 0.750) 0.750 3.898 ( 0.000 0.000 0.750) 0.750 3.961 ( -0.000 -0.000 -1.694) 1.694 3.988 ( 0.000 0.000 0.251) 0.251 4.003 ( 0.000 0.000 0.146) 0.146 4.003 ( 0.000 0.000 0.146) 0.146 4.024 ( -0.000 -0.000 -1.014) 1.014 4.050 ( 0.000 0.000 2.237) 2.237 4.050 ( 0.000 0.000 2.237) 2.237 4.070 ( 0.000 0.000 1.533) 1.533 4.106 ( 0.000 0.000 0.619) 0.619 4.188 ( -0.000 -0.000 -2.859) 2.859 4.199 ( -0.000 -0.000 -1.117) 1.117 4.199 ( -0.000 -0.000 -1.117) 1.117 4.220 ( -0.000 -0.000 -0.541) 0.541 4.220 ( -0.000 -0.000 -0.541) 0.541 4.238 ( 0.000 0.000 2.336) 2.336 4.263 ( 0.000 0.000 3.531) 3.531 4.306 ( -0.000 -0.000 -0.811) 0.811 4.306 ( -0.000 -0.000 -0.811) 0.811 4.392 ( 0.000 0.000 2.054) 2.054 4.402 ( 0.000 0.000 1.729) 1.729 4.682 ( 0.000 0.000 1.487) 1.487 4.760 ( 0.000 0.000 5.295) 5.295 ======================= Grid point 33 (15/18) ======================= q-point: (-0.70 -0.30 0.30) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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| 0.903 ( 0.000 -3.712 -0.000) 3.712 0.969 ( 0.000 -10.995 -0.000) 10.995 1.050 ( -0.000 8.252 0.000) 8.252 1.084 ( 0.000 -12.731 -0.000) 12.731 1.113 ( -0.000 4.066 0.000) 4.066 1.173 ( 0.000 -0.318 -0.000) 0.318 1.506 ( 0.000 -0.266 -0.000) 0.266 1.576 ( -0.000 5.048 0.000) 5.048 1.641 ( -0.000 1.590 0.000) 1.590 1.648 ( -0.000 0.426 0.000) 0.426 1.710 ( -0.000 1.845 0.000) 1.845 1.751 ( -0.000 4.812 0.000) 4.812 1.757 ( -0.000 1.467 0.000) 1.467 1.777 ( 0.000 -6.885 -0.000) 6.885 1.810 ( 0.000 -3.258 -0.000) 3.258 1.850 ( 0.000 -7.740 -0.000) 7.740 1.913 ( 0.000 -5.013 -0.000) 5.013 1.962 ( 0.000 -1.668 -0.000) 1.668 1.962 ( 0.000 -5.459 -0.000) 5.459 1.983 ( 0.000 -4.370 -0.000) 4.370 2.002 ( 0.000 -3.870 -0.000) 3.870 2.027 ( 0.000 -1.288 -0.000) 1.288 2.049 ( 0.000 -3.155 -0.000) 3.155 2.071 ( -0.000 0.343 0.000) 0.343 2.080 ( 0.000 -5.404 -0.000) 5.404 2.132 ( -0.000 3.439 0.000) 3.439 2.141 ( 0.000 -4.494 -0.000) 4.494 2.157 ( -0.000 1.573 0.000) 1.573 2.177 ( 0.000 -2.178 -0.000) 2.178 2.192 ( 0.000 -3.823 -0.000) 3.823 2.267 ( -0.000 2.105 0.000) 2.105 2.277 ( 0.000 -0.042 -0.000) 0.042 2.282 ( 0.000 -2.825 -0.000) 2.825 2.303 ( 0.000 -3.405 -0.000) 3.405 2.331 ( -0.000 1.268 0.000) 1.268 2.359 ( -0.000 0.285 0.000) 0.285 2.380 ( -0.000 1.236 0.000) 1.236 2.394 ( -0.000 1.206 0.000) 1.206 2.414 ( -0.000 6.674 0.000) 6.674 2.440 ( -0.000 0.901 0.000) 0.901 2.494 ( 0.000 -1.555 -0.000) 1.555 2.509 ( -0.000 0.179 0.000) 0.179 2.528 ( -0.000 1.994 0.000) 1.994 2.535 ( 0.000 -0.115 -0.000) 0.115 2.555 ( -0.000 0.032 0.000) 0.032 2.600 ( -0.000 1.106 0.000) 1.106 2.622 ( 0.000 -1.104 -0.000) 1.104 2.661 ( -0.000 1.618 0.000) 1.618 2.747 ( 0.000 -0.663 -0.000) 0.663 2.762 ( 0.000 -1.541 -0.000) 1.541 2.765 ( 0.000 -1.905 -0.000) 1.905 2.814 ( -0.000 0.306 0.000) 0.306 2.849 ( 0.000 -0.470 -0.000) 0.470 2.862 ( -0.000 4.100 0.000) 4.100 2.903 ( -0.000 6.358 0.000) 6.358 2.916 ( -0.000 1.750 0.000) 1.750 2.926 ( -0.000 3.882 0.000) 3.882 2.952 ( -0.000 0.955 0.000) 0.955 2.961 ( -0.000 0.079 0.000) 0.079 3.008 ( -0.000 2.601 0.000) 2.601 3.042 ( -0.000 2.762 0.000) 2.762 3.064 ( -0.000 3.093 0.000) 3.093 3.096 ( -0.000 3.663 0.000) 3.663 3.103 ( -0.000 2.327 0.000) 2.327 3.107 ( -0.000 3.172 0.000) 3.172 3.214 ( -0.000 1.817 0.000) 1.817 3.236 ( -0.000 1.690 0.000) 1.690 3.237 ( -0.000 0.980 0.000) 0.980 3.304 ( -0.000 0.458 0.000) 0.458 3.317 ( -0.000 0.322 0.000) 0.322 3.324 ( 0.000 -1.148 -0.000) 1.148 3.340 ( -0.000 2.248 0.000) 2.248 3.391 ( -0.000 1.111 0.000) 1.111 3.402 ( 0.000 -0.271 -0.000) 0.271 3.405 ( -0.000 2.533 0.000) 2.533 3.447 ( 0.000 -1.007 -0.000) 1.007 3.494 ( 0.000 -0.623 -0.000) 0.623 3.503 ( 0.000 -2.001 -0.000) 2.001 3.560 ( -0.000 0.191 0.000) 0.191 3.579 ( 0.000 -0.897 -0.000) 0.897 3.602 ( 0.000 -2.598 -0.000) 2.598 3.609 ( 0.000 -0.356 -0.000) 0.356 3.640 ( -0.000 1.854 0.000) 1.854 3.641 ( 0.000 -1.183 -0.000) 1.183 3.657 ( -0.000 1.587 0.000) 1.587 3.706 ( 0.000 -3.620 -0.000) 3.620 3.715 ( 0.000 -1.546 -0.000) 1.546 3.718 ( 0.000 -0.448 -0.000) 0.448 3.734 ( -0.000 0.132 0.000) 0.132 3.744 ( 0.000 -1.663 -0.000) 1.663 3.806 ( -0.000 0.529 0.000) 0.529 3.810 ( 0.000 -1.501 -0.000) 1.501 3.821 ( 0.000 -1.171 -0.000) 1.171 3.875 ( 0.000 -0.827 -0.000) 0.827 3.887 ( 0.000 -1.105 -0.000) 1.105 3.893 ( 0.000 -0.217 -0.000) 0.217 3.922 ( 0.000 -0.357 -0.000) 0.357 3.934 ( 0.000 -2.453 -0.000) 2.453 3.992 ( -0.000 1.576 0.000) 1.576 4.001 ( -0.000 2.110 0.000) 2.110 4.006 ( 0.000 -1.028 -0.000) 1.028 4.070 ( -0.000 0.984 0.000) 0.984 4.072 ( -0.000 0.068 0.000) 0.068 4.097 ( 0.000 -3.264 -0.000) 3.264 4.134 ( -0.000 0.633 0.000) 0.633 4.142 ( 0.000 -0.224 -0.000) 0.224 4.177 ( 0.000 -1.791 -0.000) 1.791 4.206 ( 0.000 -2.796 -0.000) 2.796 4.231 ( -0.000 0.097 0.000) 0.097 4.285 ( 0.000 -1.005 -0.000) 1.005 4.286 ( 0.000 -2.818 -0.000) 2.818 4.288 ( -0.000 0.710 0.000) 0.710 4.304 ( 0.000 -0.032 -0.000) 0.032 4.336 ( -0.000 0.289 0.000) 0.289 4.339 ( -0.000 1.464 0.000) 1.464 4.342 ( 0.000 -1.608 -0.000) 1.608 4.403 ( 0.000 -4.003 -0.000) 4.003 4.496 ( 0.000 -3.730 -0.000) 3.730 4.537 ( -0.000 3.002 0.000) 3.002 4.591 ( -0.000 3.667 0.000) 3.667 ======================= Grid point 35 (16/18) ======================= q-point: ( 0.30 0.70 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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| 0.875 ( 7.349 -8.775 0.000) 11.446 0.875 ( 8.775 -7.349 0.000) 11.446 0.928 ( 7.359 -10.319 0.000) 12.674 0.928 ( 10.319 -7.359 0.000) 12.674 1.334 ( -7.180 -3.247 0.000) 7.880 1.334 ( 3.247 7.180 0.000) 7.880 1.493 ( -9.508 -4.890 0.000) 10.692 1.493 ( 4.890 9.508 0.000) 10.692 1.600 ( 8.573 -8.621 0.000) 12.158 1.600 ( 8.621 -8.573 0.000) 12.158 1.716 ( -3.945 2.135 0.000) 4.485 1.716 ( -2.135 3.945 0.000) 4.485 1.792 ( -2.569 -0.222 0.000) 2.578 1.792 ( 0.222 2.569 0.000) 2.578 1.812 ( 0.839 -2.638 0.000) 2.768 1.812 ( 2.638 -0.839 0.000) 2.768 1.858 ( 0.705 -0.781 0.000) 1.052 1.858 ( 0.781 -0.705 0.000) 1.052 1.891 ( -2.444 -3.908 0.000) 4.609 1.891 ( 3.908 2.444 0.000) 4.609 1.982 ( 2.484 -3.916 0.000) 4.637 1.982 ( 3.916 -2.484 0.000) 4.637 2.033 ( 1.916 -4.416 -0.000) 4.813 2.033 ( 4.416 -1.916 -0.000) 4.813 2.098 ( 1.322 -2.352 0.000) 2.698 2.098 ( 2.352 -1.322 0.000) 2.698 2.147 ( 0.393 -1.484 0.000) 1.535 2.147 ( 1.484 -0.393 0.000) 1.535 2.191 ( 1.194 -2.878 -0.000) 3.116 2.191 ( 2.878 -1.194 -0.000) 3.116 2.212 ( 1.736 -1.842 0.000) 2.531 2.212 ( 1.842 -1.736 0.000) 2.531 2.278 ( 2.683 -2.849 0.000) 3.913 2.278 ( 2.849 -2.683 0.000) 3.913 2.382 ( -0.396 -3.534 0.000) 3.556 2.382 ( 3.534 0.396 0.000) 3.556 2.388 ( -1.997 0.197 0.000) 2.007 2.388 ( -0.197 1.997 0.000) 2.007 2.449 ( -0.468 0.004 0.000) 0.468 2.449 ( -0.004 0.468 0.000) 0.468 2.508 ( -3.051 -0.037 0.000) 3.051 2.508 ( 0.037 3.051 0.000) 3.051 2.553 ( -0.833 -2.718 0.000) 2.843 2.553 ( 2.718 0.833 0.000) 2.843 2.604 ( -2.633 2.129 0.000) 3.386 2.604 ( -2.129 2.633 0.000) 3.386 2.683 ( 1.362 -1.709 0.000) 2.186 2.683 ( 1.709 -1.362 0.000) 2.186 2.735 ( -4.160 0.709 0.000) 4.220 2.735 ( -0.709 4.160 0.000) 4.220 2.811 ( -1.459 -0.702 0.000) 1.619 2.811 ( 0.702 1.459 0.000) 1.619 2.840 ( -3.916 1.484 0.000) 4.187 2.840 ( -1.484 3.916 0.000) 4.187 2.938 ( -0.860 -0.655 0.000) 1.081 2.938 ( 0.655 0.860 0.000) 1.081 2.973 ( -3.068 2.959 0.000) 4.263 2.973 ( -2.959 3.068 0.000) 4.263 3.047 ( -4.008 1.034 0.000) 4.140 3.047 ( -1.034 4.008 0.000) 4.140 3.108 ( -1.915 0.470 0.000) 1.972 3.108 ( -0.470 1.915 0.000) 1.972 3.162 ( -6.429 0.983 0.000) 6.504 3.162 ( -0.983 6.429 0.000) 6.504 3.187 ( -2.946 -0.040 0.000) 2.946 3.187 ( 0.040 2.946 0.000) 2.946 3.263 ( -5.359 0.088 0.000) 5.360 3.263 ( -0.088 5.359 0.000) 5.360 3.304 ( -2.662 -0.026 0.000) 2.662 3.304 ( 0.026 2.662 0.000) 2.662 3.334 ( -4.096 0.605 0.000) 4.141 3.334 ( -0.605 4.096 0.000) 4.141 3.412 ( -2.884 1.916 0.000) 3.462 3.412 ( -1.916 2.884 0.000) 3.462 3.425 ( -3.625 1.870 0.000) 4.079 3.425 ( -1.870 3.625 0.000) 4.079 3.460 ( -2.155 -0.854 0.000) 2.318 3.460 ( 0.854 2.155 0.000) 2.318 3.508 ( -3.102 1.714 0.000) 3.544 3.508 ( -1.714 3.102 0.000) 3.544 3.540 ( -2.909 2.100 0.000) 3.587 3.540 ( -2.100 2.909 0.000) 3.587 3.583 ( -1.333 -0.441 0.000) 1.404 3.583 ( 0.441 1.333 0.000) 1.404 3.642 ( -2.283 0.004 0.000) 2.283 3.642 ( -0.004 2.283 0.000) 2.283 3.712 ( -0.433 0.242 0.000) 0.496 3.712 ( -0.242 0.433 0.000) 0.496 3.734 ( -1.221 -0.247 0.000) 1.246 3.734 ( 0.247 1.221 0.000) 1.246 3.815 ( 0.451 -1.945 0.000) 1.997 3.815 ( 1.945 -0.451 0.000) 1.997 3.846 ( 2.612 -3.253 -0.000) 4.172 3.846 ( 3.253 -2.612 -0.000) 4.172 3.932 ( 1.461 -2.501 0.000) 2.896 3.932 ( 2.501 -1.461 0.000) 2.896 3.948 ( 2.329 -2.724 0.000) 3.584 3.948 ( 2.724 -2.329 0.000) 3.584 4.008 ( 1.709 -3.103 0.000) 3.542 4.008 ( 3.103 -1.709 0.000) 3.542 4.052 ( 1.363 -3.357 -0.000) 3.623 4.052 ( 3.357 -1.363 -0.000) 3.623 4.109 ( 2.051 -2.765 0.000) 3.443 4.109 ( 2.765 -2.051 0.000) 3.443 4.143 ( 0.334 -2.256 -0.000) 2.280 4.143 ( 2.256 -0.334 -0.000) 2.280 4.172 ( 0.933 -1.459 0.000) 1.732 4.172 ( 1.459 -0.933 0.000) 1.732 4.244 ( 0.922 -2.024 -0.000) 2.224 4.244 ( 2.024 -0.922 -0.000) 2.224 4.267 ( 0.734 -1.964 -0.000) 2.096 4.267 ( 1.964 -0.734 -0.000) 2.096 4.296 ( -0.563 -1.780 0.000) 1.867 4.296 ( 1.780 0.563 0.000) 1.867 4.348 ( 0.598 -1.602 0.000) 1.710 4.348 ( 1.602 -0.598 0.000) 1.710 4.380 ( -0.544 -1.743 -0.000) 1.826 4.380 ( 1.743 0.544 -0.000) 1.826 4.608 ( -3.535 3.067 0.000) 4.680 4.608 ( -3.067 3.535 0.000) 4.680 ======================= Grid point 46 (17/18) ======================= q-point: (-0.60 -0.40 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 0.000 -6.857 -0.000) 6.857 0.761 ( 0.000 -7.751 -0.000) 7.751 0.816 ( 0.000 -11.456 -0.000) 11.456 0.863 ( 0.000 -13.895 -0.000) 13.895 1.290 ( -0.000 7.511 0.000) 7.511 1.400 ( -0.000 9.133 0.000) 9.133 1.467 ( 0.000 -1.814 -0.000) 1.814 1.468 ( 0.000 -10.259 -0.000) 10.259 1.499 ( 0.000 -6.669 -0.000) 6.669 1.653 ( 0.000 -2.215 -0.000) 2.215 1.717 ( -0.000 1.045 0.000) 1.045 1.743 ( -0.000 4.179 0.000) 4.179 1.786 ( -0.000 1.841 0.000) 1.841 1.805 ( -0.000 0.945 0.000) 0.945 1.815 ( 0.000 -1.648 -0.000) 1.648 1.821 ( -0.000 0.455 0.000) 0.455 1.843 ( 0.000 -2.276 -0.000) 2.276 1.857 ( 0.000 -0.889 -0.000) 0.889 1.875 ( 0.000 -3.003 -0.000) 3.003 1.881 ( 0.000 -1.701 -0.000) 1.701 1.941 ( 0.000 -5.073 -0.000) 5.073 1.958 ( 0.000 -0.013 -0.000) 0.013 1.990 ( 0.000 -6.485 -0.000) 6.485 1.999 ( 0.000 -0.997 -0.000) 0.997 2.074 ( 0.000 -2.478 -0.000) 2.478 2.081 ( 0.000 -0.207 -0.000) 0.207 2.113 ( 0.000 -1.324 -0.000) 1.324 2.133 ( 0.000 -1.957 -0.000) 1.957 2.156 ( 0.000 -3.340 -0.000) 3.340 2.179 ( 0.000 -2.161 -0.000) 2.161 2.192 ( 0.000 -1.399 -0.000) 1.399 2.210 ( 0.000 -1.367 -0.000) 1.367 2.236 ( 0.000 -2.652 -0.000) 2.652 2.238 ( 0.000 -4.178 -0.000) 4.178 2.333 ( 0.000 -0.688 -0.000) 0.688 2.387 ( 0.000 -4.533 -0.000) 4.533 2.389 ( -0.000 2.752 0.000) 2.752 2.430 ( -0.000 1.306 0.000) 1.306 2.447 ( -0.000 0.333 0.000) 0.333 2.469 ( 0.000 -0.389 -0.000) 0.389 2.480 ( 0.000 -0.316 -0.000) 0.316 2.520 ( -0.000 5.201 0.000) 5.201 2.531 ( 0.000 -1.723 -0.000) 1.723 2.587 ( 0.000 -0.287 -0.000) 0.287 2.614 ( -0.000 4.206 0.000) 4.206 2.620 ( -0.000 1.332 0.000) 1.332 2.654 ( 0.000 -3.384 -0.000) 3.384 2.697 ( 0.000 -0.385 -0.000) 0.385 2.744 ( -0.000 6.349 0.000) 6.349 2.785 ( -0.000 1.347 0.000) 1.347 2.786 ( -0.000 3.354 0.000) 3.354 2.802 ( 0.000 -1.569 -0.000) 1.569 2.856 ( -0.000 5.090 0.000) 5.090 2.920 ( 0.000 -0.566 -0.000) 0.566 2.932 ( -0.000 1.818 0.000) 1.818 2.969 ( -0.000 4.139 0.000) 4.139 2.994 ( -0.000 0.387 0.000) 0.387 3.028 ( -0.000 3.040 0.000) 3.040 3.035 ( -0.000 3.590 0.000) 3.590 3.079 ( -0.000 6.232 0.000) 6.232 3.083 ( 0.000 -1.529 -0.000) 1.529 3.152 ( -0.000 5.256 0.000) 5.256 3.154 ( -0.000 2.950 0.000) 2.950 3.182 ( -0.000 3.762 0.000) 3.762 3.244 ( -0.000 0.647 0.000) 0.647 3.254 ( -0.000 4.036 0.000) 4.036 3.275 ( -0.000 1.425 0.000) 1.425 3.292 ( -0.000 0.581 0.000) 0.581 3.296 ( -0.000 6.046 0.000) 6.046 3.327 ( 0.000 -2.116 -0.000) 2.116 3.381 ( -0.000 0.995 0.000) 0.995 3.384 ( -0.000 3.842 0.000) 3.842 3.409 ( 0.000 -2.484 -0.000) 2.484 3.418 ( -0.000 3.921 0.000) 3.921 3.433 ( -0.000 4.141 0.000) 4.141 3.474 ( -0.000 1.570 0.000) 1.570 3.487 ( -0.000 0.990 0.000) 0.990 3.527 ( -0.000 1.382 0.000) 1.382 3.530 ( -0.000 1.480 0.000) 1.480 3.562 ( 0.000 -0.585 -0.000) 0.585 3.576 ( 0.000 -2.321 -0.000) 2.321 3.597 ( -0.000 0.302 0.000) 0.302 3.611 ( -0.000 0.244 0.000) 0.244 3.641 ( 0.000 -0.741 -0.000) 0.741 3.644 ( 0.000 -0.204 -0.000) 0.204 3.664 ( 0.000 -2.221 -0.000) 2.221 3.690 ( 0.000 -1.863 -0.000) 1.863 3.701 ( 0.000 -1.944 -0.000) 1.944 3.727 ( -0.000 2.859 0.000) 2.859 3.753 ( -0.000 0.861 0.000) 0.861 3.782 ( 0.000 -0.199 -0.000) 0.199 3.826 ( 0.000 -0.801 -0.000) 0.801 3.826 ( 0.000 0.069 0.000) 0.069 3.854 ( -0.000 2.792 0.000) 2.792 3.862 ( 0.000 -0.379 -0.000) 0.379 3.877 ( 0.000 -0.541 -0.000) 0.541 3.883 ( 0.000 -2.128 -0.000) 2.128 3.951 ( 0.000 -3.845 -0.000) 3.845 3.954 ( -0.000 0.633 0.000) 0.633 3.986 ( 0.000 -0.911 -0.000) 0.911 4.001 ( 0.000 -1.359 -0.000) 1.359 4.030 ( 0.000 -2.397 -0.000) 2.397 4.055 ( 0.000 -2.730 -0.000) 2.730 4.086 ( 0.000 -3.183 -0.000) 3.183 4.125 ( 0.000 -2.396 -0.000) 2.396 4.130 ( 0.000 -2.001 -0.000) 2.001 4.143 ( -0.000 0.155 0.000) 0.155 4.156 ( -0.000 0.273 0.000) 0.273 4.225 ( 0.000 -1.419 -0.000) 1.419 4.227 ( 0.000 -2.665 -0.000) 2.665 4.229 ( 0.000 -0.974 -0.000) 0.974 4.261 ( 0.000 -2.163 -0.000) 2.163 4.266 ( 0.000 -3.295 -0.000) 3.295 4.311 ( 0.000 -3.035 -0.000) 3.035 4.321 ( 0.000 -0.843 -0.000) 0.843 4.347 ( 0.000 -2.297 -0.000) 2.297 4.370 ( -0.000 0.779 0.000) 0.779 4.391 ( 0.000 -3.110 -0.000) 3.110 4.638 ( -0.000 4.013 0.000) 4.013 4.655 ( -0.000 2.366 0.000) 2.366 ======================= Grid point 60 (18/18) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 0.000 -0.000 0.000) 0.000 0.669 ( 0.000 -0.000 0.000) 0.000 0.673 ( 0.000 -0.000 0.000) 0.000 0.673 ( 0.000 -0.000 0.000) 0.000 1.345 ( 0.000 -0.000 0.000) 0.000 1.345 ( 0.000 -0.000 0.000) 0.000 1.419 ( 0.000 -0.000 0.000) 0.000 1.419 ( 0.000 -0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 -0.000 0.000) 0.000 1.715 ( 0.000 -0.000 0.000) 0.000 1.791 ( 0.000 -0.000 0.000) 0.000 1.791 ( 0.000 -0.000 0.000) 0.000 1.808 ( 0.000 -0.000 0.000) 0.000 1.808 ( 0.000 -0.000 0.000) 0.000 1.832 ( 0.000 -0.000 0.000) 0.000 1.832 ( 0.000 -0.000 0.000) 0.000 1.910 ( 0.000 -0.000 0.000) 0.000 1.910 ( 0.000 -0.000 0.000) 0.000 1.914 ( 0.000 -0.000 0.000) 0.000 1.914 ( 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 2.053 ( 0.000 -0.000 0.000) 0.000 2.053 ( 0.000 -0.000 0.000) 0.000 2.106 ( 0.000 -0.000 0.000) 0.000 2.106 ( 0.000 -0.000 0.000) 0.000 2.114 ( 0.000 -0.000 0.000) 0.000 2.114 ( 0.000 -0.000 0.000) 0.000 2.158 ( 0.000 -0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 -0.000 0.000) 0.000 2.235 ( 0.000 -0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 -0.000 0.000) 0.000 2.445 ( 0.000 -0.000 0.000) 0.000 2.445 ( 0.000 -0.000 0.000) 0.000 2.466 ( 0.000 -0.000 0.000) 0.000 2.466 ( 0.000 -0.000 0.000) 0.000 2.469 ( 0.000 -0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 -0.000 0.000) 0.000 2.581 ( 0.000 -0.000 0.000) 0.000 2.627 ( 0.000 -0.000 0.000) 0.000 2.627 ( 0.000 -0.000 0.000) 0.000 2.681 ( 0.000 -0.000 0.000) 0.000 2.681 ( 0.000 -0.000 0.000) 0.000 2.778 ( 0.000 -0.000 0.000) 0.000 2.778 ( 0.000 -0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 2.806 ( 0.000 -0.000 0.000) 0.000 2.954 ( 0.000 -0.000 0.000) 0.000 2.954 ( 0.000 -0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 -0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 -0.000 0.000) 0.000 3.053 ( 0.000 -0.000 0.000) 0.000 3.053 ( 0.000 -0.000 0.000) 0.000 3.163 ( 0.000 -0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 -0.000 0.000) 0.000 3.244 ( 0.000 -0.000 0.000) 0.000 3.286 ( 0.000 -0.000 0.000) 0.000 3.286 ( 0.000 -0.000 0.000) 0.000 3.287 ( 0.000 -0.000 0.000) 0.000 3.287 ( 0.000 -0.000 0.000) 0.000 3.290 ( 0.000 -0.000 0.000) 0.000 3.290 ( 0.000 -0.000 0.000) 0.000 3.439 ( 0.000 -0.000 0.000) 0.000 3.439 ( 0.000 -0.000 0.000) 0.000 3.440 ( 0.000 -0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 -0.000 0.000) 0.000 3.500 ( 0.000 -0.000 0.000) 0.000 3.512 ( 0.000 -0.000 0.000) 0.000 3.512 ( 0.000 -0.000 0.000) 0.000 3.559 ( 0.000 -0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 -0.000 0.000) 0.000 3.588 ( 0.000 -0.000 0.000) 0.000 3.588 ( 0.000 -0.000 0.000) 0.000 3.644 ( 0.000 -0.000 0.000) 0.000 3.644 ( 0.000 -0.000 0.000) 0.000 3.720 ( 0.000 -0.000 0.000) 0.000 3.720 ( 0.000 -0.000 0.000) 0.000 3.766 ( 0.000 -0.000 0.000) 0.000 3.766 ( 0.000 -0.000 0.000) 0.000 3.810 ( 0.000 -0.000 0.000) 0.000 3.810 ( 0.000 -0.000 0.000) 0.000 3.833 ( 0.000 -0.000 0.000) 0.000 3.833 ( 0.000 -0.000 0.000) 0.000 3.869 ( 0.000 -0.000 0.000) 0.000 3.869 ( 0.000 -0.000 0.000) 0.000 3.890 ( 0.000 -0.000 0.000) 0.000 3.890 ( 0.000 -0.000 0.000) 0.000 3.976 ( 0.000 -0.000 0.000) 0.000 3.976 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 -0.000 0.000) 0.000 4.010 ( 0.000 -0.000 0.000) 0.000 4.018 ( 0.000 -0.000 0.000) 0.000 4.018 ( 0.000 -0.000 0.000) 0.000 4.043 ( 0.000 0.000 0.000) 0.000 4.043 ( 0.000 -0.000 0.000) 0.000 4.152 ( 0.000 -0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 -0.000 0.000) 0.000 4.212 ( 0.000 -0.000 0.000) 0.000 4.223 ( 0.000 -0.000 0.000) 0.000 4.223 ( 0.000 -0.000 0.000) 0.000 4.230 ( 0.000 -0.000 0.000) 0.000 4.230 ( 0.000 0.000 0.000) 0.000 4.314 ( 0.000 -0.000 0.000) 0.000 4.314 ( 0.000 -0.000 0.000) 0.000 4.376 ( 0.000 -0.000 0.000) 0.000 4.376 ( 0.000 -0.000 0.000) 0.000 4.683 ( 0.000 -0.000 0.000) 0.000 4.683 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/12000 10.0 238.514 238.514 269.848 0.000 0.000 -0.000 3/12000 20.0 33.667 33.667 31.647 0.000 0.000 -0.000 3/12000 30.0 11.630 11.630 10.575 0.000 0.000 -0.000 3/12000 40.0 6.309 6.309 5.613 0.000 0.000 -0.000 3/12000 50.0 4.271 4.271 3.717 0.000 0.000 -0.000 3/12000 60.0 3.246 3.246 2.770 0.000 0.000 -0.000 3/12000 70.0 2.636 2.636 2.213 0.000 0.000 -0.000 3/12000 80.0 2.230 2.230 1.848 0.000 0.000 -0.000 3/12000 90.0 1.939 1.939 1.590 0.000 0.000 -0.000 3/12000 100.0 1.719 1.719 1.398 0.000 0.000 -0.000 3/12000 110.0 1.547 1.547 1.249 0.000 0.000 -0.000 3/12000 120.0 1.407 1.407 1.130 0.000 0.000 -0.000 3/12000 130.0 1.291 1.291 1.033 0.000 0.000 -0.000 3/12000 140.0 1.194 1.194 0.951 0.000 0.000 -0.000 3/12000 150.0 1.110 1.110 0.882 0.000 0.000 -0.000 3/12000 160.0 1.038 1.038 0.823 0.000 0.000 -0.000 3/12000 170.0 0.975 0.975 0.771 0.000 0.000 -0.000 3/12000 180.0 0.919 0.919 0.725 0.000 0.000 -0.000 3/12000 190.0 0.870 0.870 0.685 0.000 0.000 -0.000 3/12000 200.0 0.825 0.825 0.649 0.000 0.000 -0.000 3/12000 210.0 0.785 0.785 0.617 0.000 0.000 -0.000 3/12000 220.0 0.749 0.749 0.588 0.000 0.000 -0.000 3/12000 230.0 0.716 0.716 0.561 0.000 0.000 -0.000 3/12000 240.0 0.686 0.686 0.537 0.000 0.000 -0.000 3/12000 250.0 0.658 0.658 0.515 0.000 0.000 -0.000 3/12000 260.0 0.633 0.633 0.495 0.000 0.000 -0.000 3/12000 270.0 0.609 0.609 0.476 0.000 0.000 -0.000 3/12000 280.0 0.587 0.587 0.458 0.000 0.000 -0.000 3/12000 290.0 0.567 0.567 0.442 0.000 0.000 -0.000 3/12000 300.0 0.548 0.548 0.427 0.000 0.000 -0.000 3/12000 310.0 0.530 0.530 0.413 0.000 0.000 -0.000 3/12000 320.0 0.513 0.513 0.400 0.000 0.000 -0.000 3/12000 330.0 0.498 0.498 0.388 0.000 0.000 -0.000 3/12000 340.0 0.483 0.483 0.376 0.000 0.000 -0.000 3/12000 350.0 0.469 0.469 0.365 0.000 0.000 -0.000 3/12000 360.0 0.456 0.456 0.355 0.000 0.000 -0.000 3/12000 370.0 0.444 0.444 0.345 0.000 0.000 -0.000 3/12000 380.0 0.432 0.432 0.336 0.000 0.000 -0.000 3/12000 390.0 0.421 0.421 0.327 0.000 0.000 -0.000 3/12000 400.0 0.410 0.410 0.319 0.000 0.000 -0.000 3/12000 410.0 0.400 0.400 0.311 0.000 0.000 -0.000 3/12000 420.0 0.391 0.391 0.304 0.000 0.000 -0.000 3/12000 430.0 0.382 0.382 0.297 0.000 0.000 -0.000 3/12000 440.0 0.373 0.373 0.290 0.000 0.000 -0.000 3/12000 450.0 0.365 0.365 0.283 0.000 0.000 -0.000 3/12000 460.0 0.357 0.357 0.277 0.000 0.000 -0.000 3/12000 470.0 0.349 0.349 0.271 0.000 0.000 -0.000 3/12000 480.0 0.342 0.342 0.265 0.000 0.000 -0.000 3/12000 490.0 0.335 0.335 0.260 0.000 0.000 -0.000 3/12000 500.0 0.328 0.328 0.255 0.000 0.000 -0.000 3/12000 510.0 0.322 0.322 0.250 0.000 0.000 -0.000 3/12000 520.0 0.316 0.316 0.245 0.000 0.000 -0.000 3/12000 530.0 0.310 0.310 0.240 0.000 0.000 -0.000 3/12000 540.0 0.304 0.304 0.236 0.000 0.000 -0.000 3/12000 550.0 0.298 0.298 0.231 0.000 0.000 -0.000 3/12000 560.0 0.293 0.293 0.227 0.000 0.000 -0.000 3/12000 570.0 0.288 0.288 0.223 0.000 0.000 -0.000 3/12000 580.0 0.283 0.283 0.219 0.000 0.000 -0.000 3/12000 590.0 0.278 0.278 0.216 0.000 0.000 -0.000 3/12000 600.0 0.273 0.273 0.212 0.000 0.000 -0.000 3/12000 610.0 0.269 0.269 0.209 0.000 0.000 -0.000 3/12000 620.0 0.265 0.265 0.205 0.000 0.000 -0.000 3/12000 630.0 0.260 0.260 0.202 0.000 0.000 -0.000 3/12000 640.0 0.256 0.256 0.199 0.000 0.000 -0.000 3/12000 650.0 0.252 0.252 0.196 0.000 0.000 -0.000 3/12000 660.0 0.249 0.249 0.193 0.000 0.000 -0.000 3/12000 670.0 0.245 0.245 0.190 0.000 0.000 -0.000 3/12000 680.0 0.241 0.241 0.187 0.000 0.000 -0.000 3/12000 690.0 0.238 0.238 0.184 0.000 0.000 -0.000 3/12000 700.0 0.234 0.234 0.182 0.000 0.000 -0.000 3/12000 710.0 0.231 0.231 0.179 0.000 0.000 -0.000 3/12000 720.0 0.228 0.228 0.177 0.000 0.000 -0.000 3/12000 730.0 0.225 0.225 0.174 0.000 0.000 -0.000 3/12000 740.0 0.222 0.222 0.172 0.000 0.000 -0.000 3/12000 750.0 0.219 0.219 0.170 0.000 0.000 -0.000 3/12000 760.0 0.216 0.216 0.167 0.000 0.000 -0.000 3/12000 770.0 0.213 0.213 0.165 0.000 0.000 -0.000 3/12000 780.0 0.210 0.210 0.163 0.000 0.000 -0.000 3/12000 790.0 0.208 0.208 0.161 0.000 0.000 -0.000 3/12000 800.0 0.205 0.205 0.159 0.000 0.000 -0.000 3/12000 810.0 0.203 0.203 0.157 0.000 0.000 -0.000 3/12000 820.0 0.200 0.200 0.155 0.000 0.000 -0.000 3/12000 830.0 0.198 0.198 0.153 0.000 0.000 -0.000 3/12000 840.0 0.195 0.195 0.151 0.000 0.000 -0.000 3/12000 850.0 0.193 0.193 0.150 0.000 0.000 -0.000 3/12000 860.0 0.191 0.191 0.148 0.000 0.000 -0.000 3/12000 870.0 0.189 0.189 0.146 0.000 0.000 -0.000 3/12000 880.0 0.187 0.187 0.144 0.000 0.000 -0.000 3/12000 890.0 0.184 0.184 0.143 0.000 0.000 -0.000 3/12000 900.0 0.182 0.182 0.141 0.000 0.000 -0.000 3/12000 910.0 0.180 0.180 0.140 0.000 0.000 -0.000 3/12000 920.0 0.178 0.178 0.138 0.000 0.000 -0.000 3/12000 930.0 0.177 0.177 0.137 0.000 0.000 -0.000 3/12000 940.0 0.175 0.175 0.135 0.000 0.000 -0.000 3/12000 950.0 0.173 0.173 0.134 0.000 0.000 -0.000 3/12000 960.0 0.171 0.171 0.132 0.000 0.000 -0.000 3/12000 970.0 0.169 0.169 0.131 0.000 0.000 -0.000 3/12000 980.0 0.168 0.168 0.130 0.000 0.000 -0.000 3/12000 990.0 0.166 0.166 0.128 0.000 0.000 -0.000 3/12000 1000.0 0.164 0.164 0.127 0.000 0.000 -0.000 3/12000 Thermal conductivity related properties were written into "kappa-m1520.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:16:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|