----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:03:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.350802200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.350802200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.942709740000002 Atomic positions (fractional): *1 Se 0.50000000000000 0.00000000000000 0.81617405638139 78.960 2 Se 0.50000000000000 0.00000000000000 0.31617405638139 78.960 3 Se 0.00000000000000 0.50000000000000 0.68382594361861 78.960 4 Se 0.00000000000000 0.50000000000000 0.18382594361861 78.960 *5 Se 0.60108080793772 0.30170002994843 0.68596298143286 78.960 6 Se 0.19829997005157 0.10108080793772 0.18596298143286 78.960 7 Se 0.80170002994843 0.89891919206228 0.18596298143286 78.960 8 Se 0.39891919206228 0.69829997005157 0.68596298143286 78.960 9 Se 0.89891919206228 0.19829997005157 0.81403701856714 78.960 10 Se 0.30170002994843 0.39891919206228 0.31403701856714 78.960 11 Se 0.69829997005157 0.60108080793772 0.31403701856714 78.960 12 Se 0.10108080793772 0.80170002994843 0.81403701856714 78.960 *13 Se 0.20108201187340 0.09752161565399 0.67630520865398 78.960 14 Se 0.40247838434601 0.70108201187340 0.17630520865398 78.960 15 Se 0.59752161565399 0.29891798812661 0.17630520865398 78.960 16 Se 0.79891798812660 0.90247838434601 0.67630520865398 78.960 17 Se 0.29891798812661 0.40247838434601 0.82369479134602 78.960 18 Se 0.09752161565399 0.79891798812660 0.32369479134602 78.960 19 Se 0.90247838434601 0.20108201187340 0.32369479134602 78.960 20 Se 0.70108201187340 0.59752161565399 0.82369479134602 78.960 *21 Se 0.63450222840978 0.81887715751765 0.99894786811038 78.960 22 Se 0.68112284248235 0.13450222840978 0.49894786811038 78.960 23 Se 0.31887715751765 0.86549777159022 0.49894786811038 78.960 24 Se 0.36549777159022 0.18112284248235 0.99894786811038 78.960 25 Se 0.86549777159022 0.68112284248235 0.50105213188962 78.960 26 Se 0.81887715751765 0.36549777159022 0.00105213188962 78.960 27 Se 0.18112284248235 0.63450222840978 0.00105213188962 78.960 28 Se 0.13450222840978 0.31887715751765 0.50105213188962 78.960 *29 Se 0.72129896931188 0.07775440115914 0.00042653807265 78.960 30 Se 0.42224559884086 0.22129896931188 0.50042653807265 78.960 31 Se 0.57775440115914 0.77870103068812 0.50042653807265 78.960 32 Se 0.27870103068812 0.92224559884086 0.00042653807265 78.960 33 Se 0.77870103068812 0.42224559884086 0.49957346192736 78.960 34 Se 0.07775440115914 0.27870103068812 0.99957346192735 78.960 35 Se 0.92224559884086 0.72129896931188 0.99957346192735 78.960 36 Se 0.22129896931188 0.57775440115914 0.49957346192736 78.960 *37 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 38 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 *39 La 0.00000000000000 0.50000000000000 0.86573749785071 138.905 40 La 0.00000000000000 0.50000000000000 0.36573749785071 138.905 41 La 0.50000000000000 0.00000000000000 0.63426250214929 138.905 42 La 0.50000000000000 0.00000000000000 0.13426250214929 138.905 *43 La 0.30364918860557 0.39911377470458 0.64577313903780 138.905 44 La 0.10088622529542 0.80364918860557 0.14577313903780 138.905 45 La 0.89911377470458 0.19635081139443 0.14577313903780 138.905 46 La 0.69635081139443 0.60088622529542 0.64577313903780 138.905 47 La 0.19635081139443 0.10088622529542 0.85422686096220 138.905 48 La 0.39911377470458 0.69635081139443 0.35422686096220 138.905 49 La 0.60088622529542 0.30364918860557 0.35422686096220 138.905 50 La 0.80364918860557 0.89911377470458 0.85422686096220 138.905 *51 La 0.20608163337668 0.09693408422444 0.36977963047644 138.905 52 La 0.40306591577556 0.70608163337668 0.86977963047644 138.905 53 La 0.59693408422444 0.29391836662332 0.86977963047644 138.905 54 La 0.79391836662332 0.90306591577556 0.36977963047644 138.905 55 La 0.29391836662332 0.40306591577556 0.13022036952356 138.905 56 La 0.09693408422444 0.79391836662332 0.63022036952356 138.905 57 La 0.90306591577556 0.20608163337668 0.63022036952356 138.905 58 La 0.70608163337668 0.59693408422444 0.13022036952356 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.350802200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.350802200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.942709740000002 Atomic positions (fractional): *1 Se 0.50000000000000 0.00000000000000 0.81617405638139 78.960 > 1 2 Se 0.50000000000000 0.00000000000000 0.31617405638139 78.960 > 2 3 Se 0.00000000000000 0.50000000000000 0.68382594361861 78.960 > 3 4 Se 0.00000000000000 0.50000000000000 0.18382594361861 78.960 > 4 *5 Se 0.60108080793772 0.30170002994843 0.68596298143286 78.960 > 5 6 Se 0.19829997005157 0.10108080793772 0.18596298143286 78.960 > 6 7 Se 0.80170002994843 0.89891919206228 0.18596298143286 78.960 > 7 8 Se 0.39891919206228 0.69829997005157 0.68596298143286 78.960 > 8 9 Se 0.89891919206228 0.19829997005157 0.81403701856714 78.960 > 9 10 Se 0.30170002994843 0.39891919206228 0.31403701856714 78.960 > 10 11 Se 0.69829997005157 0.60108080793772 0.31403701856714 78.960 > 11 12 Se 0.10108080793772 0.80170002994843 0.81403701856714 78.960 > 12 *13 Se 0.20108201187340 0.09752161565399 0.67630520865398 78.960 > 13 14 Se 0.40247838434601 0.70108201187340 0.17630520865398 78.960 > 14 15 Se 0.59752161565399 0.29891798812661 0.17630520865398 78.960 > 15 16 Se 0.79891798812660 0.90247838434601 0.67630520865398 78.960 > 16 17 Se 0.29891798812661 0.40247838434601 0.82369479134602 78.960 > 17 18 Se 0.09752161565399 0.79891798812660 0.32369479134602 78.960 > 18 19 Se 0.90247838434601 0.20108201187340 0.32369479134602 78.960 > 19 20 Se 0.70108201187340 0.59752161565399 0.82369479134602 78.960 > 20 *21 Se 0.63450222840978 0.81887715751765 0.99894786811038 78.960 > 21 22 Se 0.68112284248235 0.13450222840978 0.49894786811038 78.960 > 22 23 Se 0.31887715751765 0.86549777159022 0.49894786811038 78.960 > 23 24 Se 0.36549777159022 0.18112284248235 0.99894786811038 78.960 > 24 25 Se 0.86549777159022 0.68112284248235 0.50105213188962 78.960 > 25 26 Se 0.81887715751765 0.36549777159022 0.00105213188962 78.960 > 26 27 Se 0.18112284248235 0.63450222840978 0.00105213188962 78.960 > 27 28 Se 0.13450222840978 0.31887715751765 0.50105213188962 78.960 > 28 *29 Se 0.72129896931188 0.07775440115914 0.00042653807265 78.960 > 29 30 Se 0.42224559884086 0.22129896931188 0.50042653807265 78.960 > 30 31 Se 0.57775440115914 0.77870103068812 0.50042653807265 78.960 > 31 32 Se 0.27870103068812 0.92224559884086 0.00042653807265 78.960 > 32 33 Se 0.77870103068812 0.42224559884086 0.49957346192736 78.960 > 33 34 Se 0.07775440115914 0.27870103068812 0.99957346192735 78.960 > 34 35 Se 0.92224559884086 0.72129896931188 0.99957346192735 78.960 > 35 36 Se 0.22129896931188 0.57775440115914 0.49957346192736 78.960 > 36 *37 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 37 38 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 38 *39 La 0.00000000000000 0.50000000000000 0.86573749785071 138.905 > 39 40 La 0.00000000000000 0.50000000000000 0.36573749785071 138.905 > 40 41 La 0.50000000000000 0.00000000000000 0.63426250214929 138.905 > 41 42 La 0.50000000000000 0.00000000000000 0.13426250214929 138.905 > 42 *43 La 0.30364918860557 0.39911377470458 0.64577313903780 138.905 > 43 44 La 0.10088622529542 0.80364918860557 0.14577313903780 138.905 > 44 45 La 0.89911377470458 0.19635081139443 0.14577313903780 138.905 > 45 46 La 0.69635081139443 0.60088622529542 0.64577313903780 138.905 > 46 47 La 0.19635081139443 0.10088622529542 0.85422686096220 138.905 > 47 48 La 0.39911377470458 0.69635081139443 0.35422686096220 138.905 > 48 49 La 0.60088622529542 0.30364918860557 0.35422686096220 138.905 > 49 50 La 0.80364918860557 0.89911377470458 0.85422686096220 138.905 > 50 *51 La 0.20608163337668 0.09693408422444 0.36977963047644 138.905 > 51 52 La 0.40306591577556 0.70608163337668 0.86977963047644 138.905 > 52 53 La 0.59693408422444 0.29391836662332 0.86977963047644 138.905 > 53 54 La 0.79391836662332 0.90306591577556 0.36977963047644 138.905 > 54 55 La 0.29391836662332 0.40306591577556 0.13022036952356 138.905 > 55 56 La 0.09693408422444 0.79391836662332 0.63022036952356 138.905 > 56 57 La 0.90306591577556 0.20608163337668 0.63022036952356 138.905 > 57 58 La 0.70608163337668 0.59693408422444 0.13022036952356 138.905 > 58 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.350802200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.350802200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.942709740000002 Atomic positions (fractional): *1 Se 0.50000000000000 0.00000000000000 0.81617405638139 78.960 > 1 2 Se 0.50000000000000 0.00000000000000 0.31617405638139 78.960 > 2 3 Se 0.00000000000000 0.50000000000000 0.68382594361861 78.960 > 3 4 Se 0.00000000000000 0.50000000000000 0.18382594361861 78.960 > 4 *5 Se 0.60108080793772 0.30170002994843 0.68596298143286 78.960 > 5 6 Se 0.19829997005157 0.10108080793772 0.18596298143286 78.960 > 6 7 Se 0.80170002994843 0.89891919206228 0.18596298143286 78.960 > 7 8 Se 0.39891919206228 0.69829997005157 0.68596298143286 78.960 > 8 9 Se 0.89891919206228 0.19829997005157 0.81403701856714 78.960 > 9 10 Se 0.30170002994843 0.39891919206228 0.31403701856714 78.960 > 10 11 Se 0.69829997005157 0.60108080793772 0.31403701856714 78.960 > 11 12 Se 0.10108080793772 0.80170002994843 0.81403701856714 78.960 > 12 *13 Se 0.20108201187340 0.09752161565399 0.67630520865398 78.960 > 13 14 Se 0.40247838434601 0.70108201187340 0.17630520865398 78.960 > 14 15 Se 0.59752161565399 0.29891798812661 0.17630520865398 78.960 > 15 16 Se 0.79891798812660 0.90247838434601 0.67630520865398 78.960 > 16 17 Se 0.29891798812661 0.40247838434601 0.82369479134602 78.960 > 17 18 Se 0.09752161565399 0.79891798812660 0.32369479134602 78.960 > 18 19 Se 0.90247838434601 0.20108201187340 0.32369479134602 78.960 > 19 20 Se 0.70108201187340 0.59752161565399 0.82369479134602 78.960 > 20 *21 Se 0.63450222840978 0.81887715751765 0.99894786811038 78.960 > 21 22 Se 0.68112284248235 0.13450222840978 0.49894786811038 78.960 > 22 23 Se 0.31887715751765 0.86549777159022 0.49894786811038 78.960 > 23 24 Se 0.36549777159022 0.18112284248235 0.99894786811038 78.960 > 24 25 Se 0.86549777159022 0.68112284248235 0.50105213188962 78.960 > 25 26 Se 0.81887715751765 0.36549777159022 0.00105213188962 78.960 > 26 27 Se 0.18112284248235 0.63450222840978 0.00105213188962 78.960 > 27 28 Se 0.13450222840978 0.31887715751765 0.50105213188962 78.960 > 28 *29 Se 0.72129896931188 0.07775440115914 0.00042653807265 78.960 > 29 30 Se 0.42224559884086 0.22129896931188 0.50042653807265 78.960 > 30 31 Se 0.57775440115914 0.77870103068812 0.50042653807265 78.960 > 31 32 Se 0.27870103068812 0.92224559884086 0.00042653807265 78.960 > 32 33 Se 0.77870103068812 0.42224559884086 0.49957346192736 78.960 > 33 34 Se 0.07775440115914 0.27870103068812 0.99957346192735 78.960 > 34 35 Se 0.92224559884086 0.72129896931188 0.99957346192735 78.960 > 35 36 Se 0.22129896931188 0.57775440115914 0.49957346192736 78.960 > 36 *37 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 37 38 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 38 *39 La 0.00000000000000 0.50000000000000 0.86573749785071 138.905 > 39 40 La 0.00000000000000 0.50000000000000 0.36573749785071 138.905 > 40 41 La 0.50000000000000 0.00000000000000 0.63426250214929 138.905 > 41 42 La 0.50000000000000 0.00000000000000 0.13426250214929 138.905 > 42 *43 La 0.30364918860557 0.39911377470458 0.64577313903780 138.905 > 43 44 La 0.10088622529542 0.80364918860557 0.14577313903780 138.905 > 44 45 La 0.89911377470458 0.19635081139443 0.14577313903780 138.905 > 45 46 La 0.69635081139443 0.60088622529542 0.64577313903780 138.905 > 46 47 La 0.19635081139443 0.10088622529542 0.85422686096220 138.905 > 47 48 La 0.39911377470458 0.69635081139443 0.35422686096220 138.905 > 48 49 La 0.60088622529542 0.30364918860557 0.35422686096220 138.905 > 49 50 La 0.80364918860557 0.89911377470458 0.85422686096220 138.905 > 50 *51 La 0.20608163337668 0.09693408422444 0.36977963047644 138.905 > 51 52 La 0.40306591577556 0.70608163337668 0.86977963047644 138.905 > 52 53 La 0.59693408422444 0.29391836662332 0.86977963047644 138.905 > 53 54 La 0.79391836662332 0.90306591577556 0.36977963047644 138.905 > 54 55 La 0.29391836662332 0.40306591577556 0.13022036952356 138.905 > 55 56 La 0.09693408422444 0.79391836662332 0.63022036952356 138.905 > 56 57 La 0.90306591577556 0.20608163337668 0.63022036952356 138.905 > 57 58 La 0.70608163337668 0.59693408422444 0.13022036952356 138.905 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.8916980 0.0000104 0.0000000 -0.0000104 14.8916980 0.0000000 0.0000000 0.0000000 9.5807926 -------------------------- Born effective charges -------------------------- 1 Se -3.0063153 0.5061869 0.0000000 0.1802973 -2.9955444 0.0000000 -0.0000000 0.0000000 -2.2965432 2 Se -2.9955444 -0.1802973 0.0000000 -0.5061869 -3.0063153 0.0000000 -0.0000000 0.0000000 -2.2965432 3 Se -3.0063153 0.5061869 0.0000000 0.1802973 -2.9955444 0.0000000 -0.0000000 0.0000000 -2.2965432 4 Se -2.9955444 -0.1802973 0.0000000 -0.5061869 -3.0063153 0.0000000 -0.0000000 0.0000000 -2.2965432 5 Se -2.9308677 -0.0436582 0.0793923 -0.0877946 -2.9554998 0.1829455 0.0670389 -0.0493043 -2.1665933 6 Se -2.9554998 0.0877946 -0.1829455 0.0436582 -2.9308677 0.0793923 0.0493043 0.0670389 -2.1665933 7 Se -2.9554998 0.0877946 0.1829455 0.0436582 -2.9308677 -0.0793923 -0.0493043 -0.0670389 -2.1665933 8 Se -2.9308677 -0.0436582 -0.0793923 -0.0877946 -2.9554998 -0.1829455 -0.0670389 0.0493043 -2.1665933 9 Se -2.9308677 -0.0436582 0.0793923 -0.0877946 -2.9554998 0.1829455 0.0670389 -0.0493043 -2.1665933 10 Se -2.9554998 0.0877946 -0.1829455 0.0436582 -2.9308677 0.0793923 0.0493043 0.0670389 -2.1665933 11 Se -2.9554998 0.0877946 0.1829455 0.0436582 -2.9308677 -0.0793923 -0.0493043 -0.0670389 -2.1665933 12 Se -2.9308677 -0.0436582 -0.0793923 -0.0877946 -2.9554998 -0.1829455 -0.0670389 0.0493043 -2.1665933 13 Se -3.0331625 -0.1335427 0.1524383 0.1085669 -3.1649755 -0.1440466 -0.0017235 -0.0246782 -2.2770935 14 Se -3.1649755 -0.1085669 0.1440466 0.1335427 -3.0331625 0.1524383 0.0246782 -0.0017235 -2.2770935 15 Se -3.1649755 -0.1085669 -0.1440466 0.1335427 -3.0331625 -0.1524383 -0.0246782 0.0017235 -2.2770935 16 Se -3.0331625 -0.1335427 -0.1524383 0.1085669 -3.1649755 0.1440466 0.0017235 0.0246782 -2.2770935 17 Se -3.0331625 -0.1335427 0.1524383 0.1085669 -3.1649755 -0.1440466 -0.0017235 -0.0246782 -2.2770935 18 Se -3.1649755 -0.1085669 0.1440466 0.1335427 -3.0331625 0.1524383 0.0246782 -0.0017235 -2.2770935 19 Se -3.1649755 -0.1085669 -0.1440466 0.1335427 -3.0331625 -0.1524383 -0.0246782 0.0017235 -2.2770935 20 Se -3.0331625 -0.1335427 -0.1524383 0.1085669 -3.1649755 0.1440466 0.0017235 0.0246782 -2.2770935 21 Se -3.3402449 0.7320253 0.2673752 1.1544254 -1.5736880 -0.0513605 0.2564441 0.1187925 -1.8913205 22 Se -1.5736880 -1.1544254 0.0513605 -0.7320253 -3.3402449 0.2673752 -0.1187925 0.2564441 -1.8913205 23 Se -1.5736880 -1.1544254 -0.0513605 -0.7320253 -3.3402449 -0.2673752 0.1187925 -0.2564441 -1.8913205 24 Se -3.3402449 0.7320253 -0.2673752 1.1544254 -1.5736880 0.0513605 -0.2564441 -0.1187925 -1.8913205 25 Se -3.3402449 0.7320253 0.2673752 1.1544254 -1.5736880 -0.0513605 0.2564441 0.1187925 -1.8913205 26 Se -1.5736880 -1.1544254 0.0513605 -0.7320253 -3.3402449 0.2673752 -0.1187925 0.2564441 -1.8913205 27 Se -1.5736880 -1.1544254 -0.0513605 -0.7320253 -3.3402449 -0.2673752 0.1187925 -0.2564441 -1.8913205 28 Se -3.3402449 0.7320253 -0.2673752 1.1544254 -1.5736880 0.0513605 -0.2564441 -0.1187925 -1.8913205 29 Se -1.6219003 1.5430937 0.1187662 1.4886129 3.4729460 -0.1857986 0.0069001 -0.1652683 -2.2859365 30 Se 3.4729460 -1.4886129 0.1857986 -1.5430937 -1.6219003 0.1187662 0.1652683 0.0069001 -2.2859365 31 Se 3.4729460 -1.4886129 -0.1857986 -1.5430937 -1.6219003 -0.1187662 -0.1652683 -0.0069001 -2.2859365 32 Se -1.6219003 1.5430937 -0.1187662 1.4886129 3.4729460 0.1857986 -0.0069001 0.1652683 -2.2859365 33 Se -1.6219003 1.5430937 0.1187662 1.4886129 3.4729460 -0.1857986 0.0069001 -0.1652683 -2.2859365 34 Se 3.4729460 -1.4886129 0.1857986 -1.5430937 -1.6219003 0.1187662 0.1652683 0.0069001 -2.2859365 35 Se 3.4729460 -1.4886129 -0.1857986 -1.5430937 -1.6219003 -0.1187662 -0.1652683 -0.0069001 -2.2859365 36 Se -1.6219003 1.5430937 -0.1187662 1.4886129 3.4729460 0.1857986 -0.0069001 0.1652683 -2.2859365 37 Se -4.9706834 0.3617802 0.0000000 -0.3617802 -4.9706834 0.0000000 -0.0000000 0.0000000 -2.4545229 38 Se -4.9706834 0.3617802 0.0000000 -0.3617802 -4.9706834 0.0000000 -0.0000000 0.0000000 -2.4545229 39 La 3.8123415 0.1843154 0.0000000 0.7161533 4.4267098 0.0000000 -0.0000000 0.0000000 4.1889082 40 La 4.4267098 -0.7161533 0.0000000 -0.1843154 3.8123415 0.0000000 -0.0000000 0.0000000 4.1889082 41 La 3.8123415 0.1843154 0.0000000 0.7161533 4.4267098 0.0000000 -0.0000000 0.0000000 4.1889082 42 La 4.4267098 -0.7161533 0.0000000 -0.1843154 3.8123415 0.0000000 -0.0000000 0.0000000 4.1889082 43 La 3.7793026 -0.6467603 -0.1362957 -0.2279147 4.1594887 0.3678102 0.5438711 0.2332585 4.2793938 44 La 4.1594887 0.2279147 -0.3678102 0.6467603 3.7793026 -0.1362957 -0.2332585 0.5438711 4.2793938 45 La 4.1594887 0.2279147 0.3678102 0.6467603 3.7793026 0.1362957 0.2332585 -0.5438711 4.2793938 46 La 3.7793026 -0.6467603 0.1362957 -0.2279147 4.1594887 -0.3678102 -0.5438711 -0.2332585 4.2793938 47 La 3.7793026 -0.6467603 -0.1362957 -0.2279147 4.1594887 0.3678102 0.5438711 0.2332585 4.2793938 48 La 4.1594887 0.2279147 -0.3678102 0.6467603 3.7793026 -0.1362957 -0.2332585 0.5438711 4.2793938 49 La 4.1594887 0.2279147 0.3678102 0.6467603 3.7793026 0.1362957 0.2332585 -0.5438711 4.2793938 50 La 3.7793026 -0.6467603 0.1362957 -0.2279147 4.1594887 -0.3678102 -0.5438711 -0.2332585 4.2793938 51 La 4.1115808 0.4212560 0.6172548 -0.4855662 4.4637667 -0.4197587 -0.1169542 0.0602826 4.0089982 52 La 4.4637667 0.4855662 0.4197587 -0.4212560 4.1115808 0.6172548 -0.0602826 -0.1169542 4.0089982 53 La 4.4637667 0.4855662 -0.4197587 -0.4212560 4.1115808 -0.6172548 0.0602826 0.1169542 4.0089982 54 La 4.1115808 0.4212560 -0.6172548 -0.4855662 4.4637667 0.4197587 0.1169542 -0.0602826 4.0089982 55 La 4.1115808 0.4212560 0.6172548 -0.4855662 4.4637667 -0.4197587 -0.1169542 0.0602826 4.0089982 56 La 4.4637667 0.4855662 0.4197587 -0.4212560 4.1115808 0.6172548 -0.0602826 -0.1169542 4.0089982 57 La 4.4637667 0.4855662 -0.4197587 -0.4212560 4.1115808 -0.6172548 0.0602826 0.1169542 4.0089982 58 La 4.1115808 0.4212560 -0.6172548 -0.4855662 4.4637667 0.4197587 0.1169542 -0.0602826 4.0089982 ---------------------------------------------------------------------------- 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: 174/174 Permutation basis: 15051/15051 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1940 Number of blocks in projector: 1940 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: 816 Use submatrix version of eigh solver. (1) Block: 500 / 816 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 816 / 816 (1) 292 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 462 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 234 Use standard eigh solver. Tree of FC basis block matrices: - (1940, 1874), data: False |-- (234, 225), data: True |-- (428, 412), data: True |-- (462, 445), data: True |-- (816, 792), data: False |-- (816, 24), data: (816, 48) @ (48, 24) |-- (316, 292), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 58 / 58 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 880 - Time: 1.650 Solver_block: 200 / 880 - Time: 1.634 Solver_block: 300 / 880 - Time: 1.635 Solver_block: 400 / 880 - Time: 1.631 Solver_block: 500 / 880 - Time: 1.632 Solver_block: 600 / 880 - Time: 1.635 Solver_block: 700 / 880 - Time: 1.633 Solver_block: 800 / 880 - Time: 1.633 Solver_block: 880 / 880 - Time: 1.338 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.468 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 174/174 Permutation basis: 15051/15051 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1940 Number of blocks in projector: 1940 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: 816 Use submatrix version of eigh solver. (1) Block: 500 / 816 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 816 / 816 (1) 292 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 462 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 234 Use standard eigh solver. Tree of FC basis block matrices: - (1940, 1874), data: False |-- (234, 225), data: True |-- (428, 412), data: True |-- (462, 445), data: True |-- (816, 792), data: False |-- (816, 24), data: (816, 48) @ (48, 24) |-- (316, 292), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:03:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:03:38]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.350802200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.350802200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.942709740000002 Atomic positions (fractional): 1 Se 0.50000000000000 0.00000000000000 0.81617405638139 78.960 2 Se 0.50000000000000 0.00000000000000 0.31617405638139 78.960 3 Se 0.00000000000000 0.50000000000000 0.68382594361861 78.960 4 Se 0.00000000000000 0.50000000000000 0.18382594361861 78.960 5 Se 0.60108080793772 0.30170002994843 0.68596298143286 78.960 6 Se 0.19829997005157 0.10108080793772 0.18596298143286 78.960 7 Se 0.80170002994843 0.89891919206228 0.18596298143286 78.960 8 Se 0.39891919206228 0.69829997005157 0.68596298143286 78.960 9 Se 0.89891919206228 0.19829997005157 0.81403701856714 78.960 10 Se 0.30170002994843 0.39891919206228 0.31403701856714 78.960 11 Se 0.69829997005157 0.60108080793772 0.31403701856714 78.960 12 Se 0.10108080793772 0.80170002994843 0.81403701856714 78.960 13 Se 0.20108201187340 0.09752161565399 0.67630520865398 78.960 14 Se 0.40247838434601 0.70108201187340 0.17630520865398 78.960 15 Se 0.59752161565399 0.29891798812661 0.17630520865398 78.960 16 Se 0.79891798812660 0.90247838434601 0.67630520865398 78.960 17 Se 0.29891798812661 0.40247838434601 0.82369479134602 78.960 18 Se 0.09752161565399 0.79891798812660 0.32369479134602 78.960 19 Se 0.90247838434601 0.20108201187340 0.32369479134602 78.960 20 Se 0.70108201187340 0.59752161565399 0.82369479134602 78.960 21 Se 0.63450222840978 0.81887715751765 0.99894786811038 78.960 22 Se 0.68112284248235 0.13450222840978 0.49894786811038 78.960 23 Se 0.31887715751765 0.86549777159022 0.49894786811038 78.960 24 Se 0.36549777159022 0.18112284248235 0.99894786811038 78.960 25 Se 0.86549777159022 0.68112284248235 0.50105213188962 78.960 26 Se 0.81887715751765 0.36549777159022 0.00105213188962 78.960 27 Se 0.18112284248235 0.63450222840978 0.00105213188962 78.960 28 Se 0.13450222840978 0.31887715751765 0.50105213188962 78.960 29 Se 0.72129896931188 0.07775440115914 0.00042653807265 78.960 30 Se 0.42224559884086 0.22129896931188 0.50042653807265 78.960 31 Se 0.57775440115914 0.77870103068812 0.50042653807265 78.960 32 Se 0.27870103068812 0.92224559884086 0.00042653807265 78.960 33 Se 0.77870103068812 0.42224559884086 0.49957346192736 78.960 34 Se 0.07775440115914 0.27870103068812 0.99957346192735 78.960 35 Se 0.92224559884086 0.72129896931188 0.99957346192735 78.960 36 Se 0.22129896931188 0.57775440115914 0.49957346192736 78.960 37 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 38 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 39 La 0.00000000000000 0.50000000000000 0.86573749785071 138.905 40 La 0.00000000000000 0.50000000000000 0.36573749785071 138.905 41 La 0.50000000000000 0.00000000000000 0.63426250214929 138.905 42 La 0.50000000000000 0.00000000000000 0.13426250214929 138.905 43 La 0.30364918860557 0.39911377470458 0.64577313903780 138.905 44 La 0.10088622529542 0.80364918860557 0.14577313903780 138.905 45 La 0.89911377470458 0.19635081139443 0.14577313903780 138.905 46 La 0.69635081139443 0.60088622529542 0.64577313903780 138.905 47 La 0.19635081139443 0.10088622529542 0.85422686096220 138.905 48 La 0.39911377470458 0.69635081139443 0.35422686096220 138.905 49 La 0.60088622529542 0.30364918860557 0.35422686096220 138.905 50 La 0.80364918860557 0.89911377470458 0.85422686096220 138.905 51 La 0.20608163337668 0.09693408422444 0.36977963047644 138.905 52 La 0.40306591577556 0.70608163337668 0.86977963047644 138.905 53 La 0.59693408422444 0.29391836662332 0.86977963047644 138.905 54 La 0.79391836662332 0.90306591577556 0.36977963047644 138.905 55 La 0.29391836662332 0.40306591577556 0.13022036952356 138.905 56 La 0.09693408422444 0.79391836662332 0.63022036952356 138.905 57 La 0.90306591577556 0.20608163337668 0.63022036952356 138.905 58 La 0.70608163337668 0.59693408422444 0.13022036952356 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.350802200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.350802200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.942709740000002 Atomic positions (fractional): 1 Se 0.50000000000000 0.00000000000000 0.81617405638139 78.960 > 1 2 Se 0.50000000000000 0.00000000000000 0.31617405638139 78.960 > 2 3 Se 0.00000000000000 0.50000000000000 0.68382594361861 78.960 > 3 4 Se 0.00000000000000 0.50000000000000 0.18382594361861 78.960 > 4 5 Se 0.60108080793772 0.30170002994843 0.68596298143286 78.960 > 5 6 Se 0.19829997005157 0.10108080793772 0.18596298143286 78.960 > 6 7 Se 0.80170002994843 0.89891919206228 0.18596298143286 78.960 > 7 8 Se 0.39891919206228 0.69829997005157 0.68596298143286 78.960 > 8 9 Se 0.89891919206228 0.19829997005157 0.81403701856714 78.960 > 9 10 Se 0.30170002994843 0.39891919206228 0.31403701856714 78.960 > 10 11 Se 0.69829997005157 0.60108080793772 0.31403701856714 78.960 > 11 12 Se 0.10108080793772 0.80170002994843 0.81403701856714 78.960 > 12 13 Se 0.20108201187340 0.09752161565399 0.67630520865398 78.960 > 13 14 Se 0.40247838434601 0.70108201187340 0.17630520865398 78.960 > 14 15 Se 0.59752161565399 0.29891798812661 0.17630520865398 78.960 > 15 16 Se 0.79891798812660 0.90247838434601 0.67630520865398 78.960 > 16 17 Se 0.29891798812661 0.40247838434601 0.82369479134602 78.960 > 17 18 Se 0.09752161565399 0.79891798812660 0.32369479134602 78.960 > 18 19 Se 0.90247838434601 0.20108201187340 0.32369479134602 78.960 > 19 20 Se 0.70108201187340 0.59752161565399 0.82369479134602 78.960 > 20 21 Se 0.63450222840978 0.81887715751765 0.99894786811038 78.960 > 21 22 Se 0.68112284248235 0.13450222840978 0.49894786811038 78.960 > 22 23 Se 0.31887715751765 0.86549777159022 0.49894786811038 78.960 > 23 24 Se 0.36549777159022 0.18112284248235 0.99894786811038 78.960 > 24 25 Se 0.86549777159022 0.68112284248235 0.50105213188962 78.960 > 25 26 Se 0.81887715751765 0.36549777159022 0.00105213188962 78.960 > 26 27 Se 0.18112284248235 0.63450222840978 0.00105213188962 78.960 > 27 28 Se 0.13450222840978 0.31887715751765 0.50105213188962 78.960 > 28 29 Se 0.72129896931188 0.07775440115914 0.00042653807265 78.960 > 29 30 Se 0.42224559884086 0.22129896931188 0.50042653807265 78.960 > 30 31 Se 0.57775440115914 0.77870103068812 0.50042653807265 78.960 > 31 32 Se 0.27870103068812 0.92224559884086 0.00042653807265 78.960 > 32 33 Se 0.77870103068812 0.42224559884086 0.49957346192736 78.960 > 33 34 Se 0.07775440115914 0.27870103068812 0.99957346192735 78.960 > 34 35 Se 0.92224559884086 0.72129896931188 0.99957346192735 78.960 > 35 36 Se 0.22129896931188 0.57775440115914 0.49957346192736 78.960 > 36 37 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 37 38 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 38 39 La 0.00000000000000 0.50000000000000 0.86573749785071 138.905 > 39 40 La 0.00000000000000 0.50000000000000 0.36573749785071 138.905 > 40 41 La 0.50000000000000 0.00000000000000 0.63426250214929 138.905 > 41 42 La 0.50000000000000 0.00000000000000 0.13426250214929 138.905 > 42 43 La 0.30364918860557 0.39911377470458 0.64577313903780 138.905 > 43 44 La 0.10088622529542 0.80364918860557 0.14577313903780 138.905 > 44 45 La 0.89911377470458 0.19635081139443 0.14577313903780 138.905 > 45 46 La 0.69635081139443 0.60088622529542 0.64577313903780 138.905 > 46 47 La 0.19635081139443 0.10088622529542 0.85422686096220 138.905 > 47 48 La 0.39911377470458 0.69635081139443 0.35422686096220 138.905 > 48 49 La 0.60088622529542 0.30364918860557 0.35422686096220 138.905 > 49 50 La 0.80364918860557 0.89911377470458 0.85422686096220 138.905 > 50 51 La 0.20608163337668 0.09693408422444 0.36977963047644 138.905 > 51 52 La 0.40306591577556 0.70608163337668 0.86977963047644 138.905 > 52 53 La 0.59693408422444 0.29391836662332 0.86977963047644 138.905 > 53 54 La 0.79391836662332 0.90306591577556 0.36977963047644 138.905 > 54 55 La 0.29391836662332 0.40306591577556 0.13022036952356 138.905 > 55 56 La 0.09693408422444 0.79391836662332 0.63022036952356 138.905 > 56 57 La 0.90306591577556 0.20608163337668 0.63022036952356 138.905 > 57 58 La 0.70608163337668 0.59693408422444 0.13022036952356 138.905 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.8916980 0.0000104 0.0000000 -0.0000104 14.8916980 0.0000000 0.0000000 0.0000000 9.5807926 -------------------------- Born effective charges -------------------------- 1 Se -3.0063153 0.5061869 0.0000000 0.1802973 -2.9955444 0.0000000 -0.0000000 0.0000000 -2.2965432 2 Se -2.9955444 -0.1802973 0.0000000 -0.5061869 -3.0063153 0.0000000 -0.0000000 0.0000000 -2.2965432 3 Se -3.0063153 0.5061869 0.0000000 0.1802973 -2.9955444 0.0000000 -0.0000000 0.0000000 -2.2965432 4 Se -2.9955444 -0.1802973 0.0000000 -0.5061869 -3.0063153 0.0000000 -0.0000000 0.0000000 -2.2965432 5 Se -2.9308677 -0.0436582 0.0793923 -0.0877946 -2.9554998 0.1829455 0.0670389 -0.0493043 -2.1665933 6 Se -2.9554998 0.0877946 -0.1829455 0.0436582 -2.9308677 0.0793923 0.0493043 0.0670389 -2.1665933 7 Se -2.9554998 0.0877946 0.1829455 0.0436582 -2.9308677 -0.0793923 -0.0493043 -0.0670389 -2.1665933 8 Se -2.9308677 -0.0436582 -0.0793923 -0.0877946 -2.9554998 -0.1829455 -0.0670389 0.0493043 -2.1665933 9 Se -2.9308677 -0.0436582 0.0793923 -0.0877946 -2.9554998 0.1829455 0.0670389 -0.0493043 -2.1665933 10 Se -2.9554998 0.0877946 -0.1829455 0.0436582 -2.9308677 0.0793923 0.0493043 0.0670389 -2.1665933 11 Se -2.9554998 0.0877946 0.1829455 0.0436582 -2.9308677 -0.0793923 -0.0493043 -0.0670389 -2.1665933 12 Se -2.9308677 -0.0436582 -0.0793923 -0.0877946 -2.9554998 -0.1829455 -0.0670389 0.0493043 -2.1665933 13 Se -3.0331625 -0.1335427 0.1524383 0.1085669 -3.1649755 -0.1440466 -0.0017235 -0.0246782 -2.2770935 14 Se -3.1649755 -0.1085669 0.1440466 0.1335427 -3.0331625 0.1524383 0.0246782 -0.0017235 -2.2770935 15 Se -3.1649755 -0.1085669 -0.1440466 0.1335427 -3.0331625 -0.1524383 -0.0246782 0.0017235 -2.2770935 16 Se -3.0331625 -0.1335427 -0.1524383 0.1085669 -3.1649755 0.1440466 0.0017235 0.0246782 -2.2770935 17 Se -3.0331625 -0.1335427 0.1524383 0.1085669 -3.1649755 -0.1440466 -0.0017235 -0.0246782 -2.2770935 18 Se -3.1649755 -0.1085669 0.1440466 0.1335427 -3.0331625 0.1524383 0.0246782 -0.0017235 -2.2770935 19 Se -3.1649755 -0.1085669 -0.1440466 0.1335427 -3.0331625 -0.1524383 -0.0246782 0.0017235 -2.2770935 20 Se -3.0331625 -0.1335427 -0.1524383 0.1085669 -3.1649755 0.1440466 0.0017235 0.0246782 -2.2770935 21 Se -3.3402449 0.7320253 0.2673752 1.1544254 -1.5736880 -0.0513605 0.2564441 0.1187925 -1.8913205 22 Se -1.5736880 -1.1544254 0.0513605 -0.7320253 -3.3402449 0.2673752 -0.1187925 0.2564441 -1.8913205 23 Se -1.5736880 -1.1544254 -0.0513605 -0.7320253 -3.3402449 -0.2673752 0.1187925 -0.2564441 -1.8913205 24 Se -3.3402449 0.7320253 -0.2673752 1.1544254 -1.5736880 0.0513605 -0.2564441 -0.1187925 -1.8913205 25 Se -3.3402449 0.7320253 0.2673752 1.1544254 -1.5736880 -0.0513605 0.2564441 0.1187925 -1.8913205 26 Se -1.5736880 -1.1544254 0.0513605 -0.7320253 -3.3402449 0.2673752 -0.1187925 0.2564441 -1.8913205 27 Se -1.5736880 -1.1544254 -0.0513605 -0.7320253 -3.3402449 -0.2673752 0.1187925 -0.2564441 -1.8913205 28 Se -3.3402449 0.7320253 -0.2673752 1.1544254 -1.5736880 0.0513605 -0.2564441 -0.1187925 -1.8913205 29 Se -1.6219003 1.5430937 0.1187662 1.4886129 3.4729460 -0.1857986 0.0069001 -0.1652683 -2.2859365 30 Se 3.4729460 -1.4886129 0.1857986 -1.5430937 -1.6219003 0.1187662 0.1652683 0.0069001 -2.2859365 31 Se 3.4729460 -1.4886129 -0.1857986 -1.5430937 -1.6219003 -0.1187662 -0.1652683 -0.0069001 -2.2859365 32 Se -1.6219003 1.5430937 -0.1187662 1.4886129 3.4729460 0.1857986 -0.0069001 0.1652683 -2.2859365 33 Se -1.6219003 1.5430937 0.1187662 1.4886129 3.4729460 -0.1857986 0.0069001 -0.1652683 -2.2859365 34 Se 3.4729460 -1.4886129 0.1857986 -1.5430937 -1.6219003 0.1187662 0.1652683 0.0069001 -2.2859365 35 Se 3.4729460 -1.4886129 -0.1857986 -1.5430937 -1.6219003 -0.1187662 -0.1652683 -0.0069001 -2.2859365 36 Se -1.6219003 1.5430937 -0.1187662 1.4886129 3.4729460 0.1857986 -0.0069001 0.1652683 -2.2859365 37 Se -4.9706834 0.3617802 0.0000000 -0.3617802 -4.9706834 0.0000000 -0.0000000 0.0000000 -2.4545229 38 Se -4.9706834 0.3617802 0.0000000 -0.3617802 -4.9706834 0.0000000 -0.0000000 0.0000000 -2.4545229 39 La 3.8123415 0.1843154 0.0000000 0.7161533 4.4267098 0.0000000 -0.0000000 0.0000000 4.1889082 40 La 4.4267098 -0.7161533 0.0000000 -0.1843154 3.8123415 0.0000000 -0.0000000 0.0000000 4.1889082 41 La 3.8123415 0.1843154 0.0000000 0.7161533 4.4267098 0.0000000 -0.0000000 0.0000000 4.1889082 42 La 4.4267098 -0.7161533 0.0000000 -0.1843154 3.8123415 0.0000000 -0.0000000 0.0000000 4.1889082 43 La 3.7793026 -0.6467603 -0.1362957 -0.2279147 4.1594887 0.3678102 0.5438711 0.2332585 4.2793938 44 La 4.1594887 0.2279147 -0.3678102 0.6467603 3.7793026 -0.1362957 -0.2332585 0.5438711 4.2793938 45 La 4.1594887 0.2279147 0.3678102 0.6467603 3.7793026 0.1362957 0.2332585 -0.5438711 4.2793938 46 La 3.7793026 -0.6467603 0.1362957 -0.2279147 4.1594887 -0.3678102 -0.5438711 -0.2332585 4.2793938 47 La 3.7793026 -0.6467603 -0.1362957 -0.2279147 4.1594887 0.3678102 0.5438711 0.2332585 4.2793938 48 La 4.1594887 0.2279147 -0.3678102 0.6467603 3.7793026 -0.1362957 -0.2332585 0.5438711 4.2793938 49 La 4.1594887 0.2279147 0.3678102 0.6467603 3.7793026 0.1362957 0.2332585 -0.5438711 4.2793938 50 La 3.7793026 -0.6467603 0.1362957 -0.2279147 4.1594887 -0.3678102 -0.5438711 -0.2332585 4.2793938 51 La 4.1115808 0.4212560 0.6172548 -0.4855662 4.4637667 -0.4197587 -0.1169542 0.0602826 4.0089982 52 La 4.4637667 0.4855662 0.4197587 -0.4212560 4.1115808 0.6172548 -0.0602826 -0.1169542 4.0089982 53 La 4.4637667 0.4855662 -0.4197587 -0.4212560 4.1115808 -0.6172548 0.0602826 0.1169542 4.0089982 54 La 4.1115808 0.4212560 -0.6172548 -0.4855662 4.4637667 0.4197587 0.1169542 -0.0602826 4.0089982 55 La 4.1115808 0.4212560 0.6172548 -0.4855662 4.4637667 -0.4197587 -0.1169542 0.0602826 4.0089982 56 La 4.4637667 0.4855662 0.4197587 -0.4212560 4.1115808 0.6172548 -0.0602826 -0.1169542 4.0089982 57 La 4.4637667 0.4855662 -0.4197587 -0.4212560 4.1115808 -0.6172548 0.0602826 0.1169542 4.0089982 58 La 4.1115808 0.4212560 -0.6172548 -0.4855662 4.4637667 0.4197587 0.1169542 -0.0602826 4.0089982 ---------------------------------------------------------------------------- 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[ 5, 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[ 13, 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[ 21, 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[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, 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[ 51, 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 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-07 23:03:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:03:54]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.350802200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.350802200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.942709740000002 Atomic positions (fractional): 1 Se 0.50000000000000 0.00000000000000 0.81617405638139 78.960 2 Se 0.50000000000000 0.00000000000000 0.31617405638139 78.960 3 Se 0.00000000000000 0.50000000000000 0.68382594361861 78.960 4 Se 0.00000000000000 0.50000000000000 0.18382594361861 78.960 5 Se 0.60108080793772 0.30170002994843 0.68596298143286 78.960 6 Se 0.19829997005157 0.10108080793772 0.18596298143286 78.960 7 Se 0.80170002994843 0.89891919206228 0.18596298143286 78.960 8 Se 0.39891919206228 0.69829997005157 0.68596298143286 78.960 9 Se 0.89891919206228 0.19829997005157 0.81403701856714 78.960 10 Se 0.30170002994843 0.39891919206228 0.31403701856714 78.960 11 Se 0.69829997005157 0.60108080793772 0.31403701856714 78.960 12 Se 0.10108080793772 0.80170002994843 0.81403701856714 78.960 13 Se 0.20108201187340 0.09752161565399 0.67630520865398 78.960 14 Se 0.40247838434601 0.70108201187340 0.17630520865398 78.960 15 Se 0.59752161565399 0.29891798812661 0.17630520865398 78.960 16 Se 0.79891798812660 0.90247838434601 0.67630520865398 78.960 17 Se 0.29891798812661 0.40247838434601 0.82369479134602 78.960 18 Se 0.09752161565399 0.79891798812660 0.32369479134602 78.960 19 Se 0.90247838434601 0.20108201187340 0.32369479134602 78.960 20 Se 0.70108201187340 0.59752161565399 0.82369479134602 78.960 21 Se 0.63450222840978 0.81887715751765 0.99894786811038 78.960 22 Se 0.68112284248235 0.13450222840978 0.49894786811038 78.960 23 Se 0.31887715751765 0.86549777159022 0.49894786811038 78.960 24 Se 0.36549777159022 0.18112284248235 0.99894786811038 78.960 25 Se 0.86549777159022 0.68112284248235 0.50105213188962 78.960 26 Se 0.81887715751765 0.36549777159022 0.00105213188962 78.960 27 Se 0.18112284248235 0.63450222840978 0.00105213188962 78.960 28 Se 0.13450222840978 0.31887715751765 0.50105213188962 78.960 29 Se 0.72129896931188 0.07775440115914 0.00042653807265 78.960 30 Se 0.42224559884086 0.22129896931188 0.50042653807265 78.960 31 Se 0.57775440115914 0.77870103068812 0.50042653807265 78.960 32 Se 0.27870103068812 0.92224559884086 0.00042653807265 78.960 33 Se 0.77870103068812 0.42224559884086 0.49957346192736 78.960 34 Se 0.07775440115914 0.27870103068812 0.99957346192735 78.960 35 Se 0.92224559884086 0.72129896931188 0.99957346192735 78.960 36 Se 0.22129896931188 0.57775440115914 0.49957346192736 78.960 37 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 38 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 39 La 0.00000000000000 0.50000000000000 0.86573749785071 138.905 40 La 0.00000000000000 0.50000000000000 0.36573749785071 138.905 41 La 0.50000000000000 0.00000000000000 0.63426250214929 138.905 42 La 0.50000000000000 0.00000000000000 0.13426250214929 138.905 43 La 0.30364918860557 0.39911377470458 0.64577313903780 138.905 44 La 0.10088622529542 0.80364918860557 0.14577313903780 138.905 45 La 0.89911377470458 0.19635081139443 0.14577313903780 138.905 46 La 0.69635081139443 0.60088622529542 0.64577313903780 138.905 47 La 0.19635081139443 0.10088622529542 0.85422686096220 138.905 48 La 0.39911377470458 0.69635081139443 0.35422686096220 138.905 49 La 0.60088622529542 0.30364918860557 0.35422686096220 138.905 50 La 0.80364918860557 0.89911377470458 0.85422686096220 138.905 51 La 0.20608163337668 0.09693408422444 0.36977963047644 138.905 52 La 0.40306591577556 0.70608163337668 0.86977963047644 138.905 53 La 0.59693408422444 0.29391836662332 0.86977963047644 138.905 54 La 0.79391836662332 0.90306591577556 0.36977963047644 138.905 55 La 0.29391836662332 0.40306591577556 0.13022036952356 138.905 56 La 0.09693408422444 0.79391836662332 0.63022036952356 138.905 57 La 0.90306591577556 0.20608163337668 0.63022036952356 138.905 58 La 0.70608163337668 0.59693408422444 0.13022036952356 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.350802200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.350802200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.942709740000002 Atomic positions (fractional): 1 Se 0.50000000000000 0.00000000000000 0.81617405638139 78.960 > 1 2 Se 0.50000000000000 0.00000000000000 0.31617405638139 78.960 > 2 3 Se 0.00000000000000 0.50000000000000 0.68382594361861 78.960 > 3 4 Se 0.00000000000000 0.50000000000000 0.18382594361861 78.960 > 4 5 Se 0.60108080793772 0.30170002994843 0.68596298143286 78.960 > 5 6 Se 0.19829997005157 0.10108080793772 0.18596298143286 78.960 > 6 7 Se 0.80170002994843 0.89891919206228 0.18596298143286 78.960 > 7 8 Se 0.39891919206228 0.69829997005157 0.68596298143286 78.960 > 8 9 Se 0.89891919206228 0.19829997005157 0.81403701856714 78.960 > 9 10 Se 0.30170002994843 0.39891919206228 0.31403701856714 78.960 > 10 11 Se 0.69829997005157 0.60108080793772 0.31403701856714 78.960 > 11 12 Se 0.10108080793772 0.80170002994843 0.81403701856714 78.960 > 12 13 Se 0.20108201187340 0.09752161565399 0.67630520865398 78.960 > 13 14 Se 0.40247838434601 0.70108201187340 0.17630520865398 78.960 > 14 15 Se 0.59752161565399 0.29891798812661 0.17630520865398 78.960 > 15 16 Se 0.79891798812660 0.90247838434601 0.67630520865398 78.960 > 16 17 Se 0.29891798812661 0.40247838434601 0.82369479134602 78.960 > 17 18 Se 0.09752161565399 0.79891798812660 0.32369479134602 78.960 > 18 19 Se 0.90247838434601 0.20108201187340 0.32369479134602 78.960 > 19 20 Se 0.70108201187340 0.59752161565399 0.82369479134602 78.960 > 20 21 Se 0.63450222840978 0.81887715751765 0.99894786811038 78.960 > 21 22 Se 0.68112284248235 0.13450222840978 0.49894786811038 78.960 > 22 23 Se 0.31887715751765 0.86549777159022 0.49894786811038 78.960 > 23 24 Se 0.36549777159022 0.18112284248235 0.99894786811038 78.960 > 24 25 Se 0.86549777159022 0.68112284248235 0.50105213188962 78.960 > 25 26 Se 0.81887715751765 0.36549777159022 0.00105213188962 78.960 > 26 27 Se 0.18112284248235 0.63450222840978 0.00105213188962 78.960 > 27 28 Se 0.13450222840978 0.31887715751765 0.50105213188962 78.960 > 28 29 Se 0.72129896931188 0.07775440115914 0.00042653807265 78.960 > 29 30 Se 0.42224559884086 0.22129896931188 0.50042653807265 78.960 > 30 31 Se 0.57775440115914 0.77870103068812 0.50042653807265 78.960 > 31 32 Se 0.27870103068812 0.92224559884086 0.00042653807265 78.960 > 32 33 Se 0.77870103068812 0.42224559884086 0.49957346192736 78.960 > 33 34 Se 0.07775440115914 0.27870103068812 0.99957346192735 78.960 > 34 35 Se 0.92224559884086 0.72129896931188 0.99957346192735 78.960 > 35 36 Se 0.22129896931188 0.57775440115914 0.49957346192736 78.960 > 36 37 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 37 38 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 38 39 La 0.00000000000000 0.50000000000000 0.86573749785071 138.905 > 39 40 La 0.00000000000000 0.50000000000000 0.36573749785071 138.905 > 40 41 La 0.50000000000000 0.00000000000000 0.63426250214929 138.905 > 41 42 La 0.50000000000000 0.00000000000000 0.13426250214929 138.905 > 42 43 La 0.30364918860557 0.39911377470458 0.64577313903780 138.905 > 43 44 La 0.10088622529542 0.80364918860557 0.14577313903780 138.905 > 44 45 La 0.89911377470458 0.19635081139443 0.14577313903780 138.905 > 45 46 La 0.69635081139443 0.60088622529542 0.64577313903780 138.905 > 46 47 La 0.19635081139443 0.10088622529542 0.85422686096220 138.905 > 47 48 La 0.39911377470458 0.69635081139443 0.35422686096220 138.905 > 48 49 La 0.60088622529542 0.30364918860557 0.35422686096220 138.905 > 49 50 La 0.80364918860557 0.89911377470458 0.85422686096220 138.905 > 50 51 La 0.20608163337668 0.09693408422444 0.36977963047644 138.905 > 51 52 La 0.40306591577556 0.70608163337668 0.86977963047644 138.905 > 52 53 La 0.59693408422444 0.29391836662332 0.86977963047644 138.905 > 53 54 La 0.79391836662332 0.90306591577556 0.36977963047644 138.905 > 54 55 La 0.29391836662332 0.40306591577556 0.13022036952356 138.905 > 55 56 La 0.09693408422444 0.79391836662332 0.63022036952356 138.905 > 56 57 La 0.90306591577556 0.20608163337668 0.63022036952356 138.905 > 57 58 La 0.70608163337668 0.59693408422444 0.13022036952356 138.905 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.8916980 0.0000104 0.0000000 -0.0000104 14.8916980 0.0000000 0.0000000 0.0000000 9.5807926 -------------------------- Born effective charges -------------------------- 1 Se -3.0063153 0.5061869 0.0000000 0.1802973 -2.9955444 0.0000000 -0.0000000 0.0000000 -2.2965432 2 Se -2.9955444 -0.1802973 0.0000000 -0.5061869 -3.0063153 0.0000000 -0.0000000 0.0000000 -2.2965432 3 Se -3.0063153 0.5061869 0.0000000 0.1802973 -2.9955444 0.0000000 -0.0000000 0.0000000 -2.2965432 4 Se -2.9955444 -0.1802973 0.0000000 -0.5061869 -3.0063153 0.0000000 -0.0000000 0.0000000 -2.2965432 5 Se -2.9308677 -0.0436582 0.0793923 -0.0877946 -2.9554998 0.1829455 0.0670389 -0.0493043 -2.1665933 6 Se -2.9554998 0.0877946 -0.1829455 0.0436582 -2.9308677 0.0793923 0.0493043 0.0670389 -2.1665933 7 Se -2.9554998 0.0877946 0.1829455 0.0436582 -2.9308677 -0.0793923 -0.0493043 -0.0670389 -2.1665933 8 Se -2.9308677 -0.0436582 -0.0793923 -0.0877946 -2.9554998 -0.1829455 -0.0670389 0.0493043 -2.1665933 9 Se -2.9308677 -0.0436582 0.0793923 -0.0877946 -2.9554998 0.1829455 0.0670389 -0.0493043 -2.1665933 10 Se -2.9554998 0.0877946 -0.1829455 0.0436582 -2.9308677 0.0793923 0.0493043 0.0670389 -2.1665933 11 Se -2.9554998 0.0877946 0.1829455 0.0436582 -2.9308677 -0.0793923 -0.0493043 -0.0670389 -2.1665933 12 Se -2.9308677 -0.0436582 -0.0793923 -0.0877946 -2.9554998 -0.1829455 -0.0670389 0.0493043 -2.1665933 13 Se -3.0331625 -0.1335427 0.1524383 0.1085669 -3.1649755 -0.1440466 -0.0017235 -0.0246782 -2.2770935 14 Se -3.1649755 -0.1085669 0.1440466 0.1335427 -3.0331625 0.1524383 0.0246782 -0.0017235 -2.2770935 15 Se -3.1649755 -0.1085669 -0.1440466 0.1335427 -3.0331625 -0.1524383 -0.0246782 0.0017235 -2.2770935 16 Se -3.0331625 -0.1335427 -0.1524383 0.1085669 -3.1649755 0.1440466 0.0017235 0.0246782 -2.2770935 17 Se -3.0331625 -0.1335427 0.1524383 0.1085669 -3.1649755 -0.1440466 -0.0017235 -0.0246782 -2.2770935 18 Se -3.1649755 -0.1085669 0.1440466 0.1335427 -3.0331625 0.1524383 0.0246782 -0.0017235 -2.2770935 19 Se -3.1649755 -0.1085669 -0.1440466 0.1335427 -3.0331625 -0.1524383 -0.0246782 0.0017235 -2.2770935 20 Se -3.0331625 -0.1335427 -0.1524383 0.1085669 -3.1649755 0.1440466 0.0017235 0.0246782 -2.2770935 21 Se -3.3402449 0.7320253 0.2673752 1.1544254 -1.5736880 -0.0513605 0.2564441 0.1187925 -1.8913205 22 Se -1.5736880 -1.1544254 0.0513605 -0.7320253 -3.3402449 0.2673752 -0.1187925 0.2564441 -1.8913205 23 Se -1.5736880 -1.1544254 -0.0513605 -0.7320253 -3.3402449 -0.2673752 0.1187925 -0.2564441 -1.8913205 24 Se -3.3402449 0.7320253 -0.2673752 1.1544254 -1.5736880 0.0513605 -0.2564441 -0.1187925 -1.8913205 25 Se -3.3402449 0.7320253 0.2673752 1.1544254 -1.5736880 -0.0513605 0.2564441 0.1187925 -1.8913205 26 Se -1.5736880 -1.1544254 0.0513605 -0.7320253 -3.3402449 0.2673752 -0.1187925 0.2564441 -1.8913205 27 Se -1.5736880 -1.1544254 -0.0513605 -0.7320253 -3.3402449 -0.2673752 0.1187925 -0.2564441 -1.8913205 28 Se -3.3402449 0.7320253 -0.2673752 1.1544254 -1.5736880 0.0513605 -0.2564441 -0.1187925 -1.8913205 29 Se -1.6219003 1.5430937 0.1187662 1.4886129 3.4729460 -0.1857986 0.0069001 -0.1652683 -2.2859365 30 Se 3.4729460 -1.4886129 0.1857986 -1.5430937 -1.6219003 0.1187662 0.1652683 0.0069001 -2.2859365 31 Se 3.4729460 -1.4886129 -0.1857986 -1.5430937 -1.6219003 -0.1187662 -0.1652683 -0.0069001 -2.2859365 32 Se -1.6219003 1.5430937 -0.1187662 1.4886129 3.4729460 0.1857986 -0.0069001 0.1652683 -2.2859365 33 Se -1.6219003 1.5430937 0.1187662 1.4886129 3.4729460 -0.1857986 0.0069001 -0.1652683 -2.2859365 34 Se 3.4729460 -1.4886129 0.1857986 -1.5430937 -1.6219003 0.1187662 0.1652683 0.0069001 -2.2859365 35 Se 3.4729460 -1.4886129 -0.1857986 -1.5430937 -1.6219003 -0.1187662 -0.1652683 -0.0069001 -2.2859365 36 Se -1.6219003 1.5430937 -0.1187662 1.4886129 3.4729460 0.1857986 -0.0069001 0.1652683 -2.2859365 37 Se -4.9706834 0.3617802 0.0000000 -0.3617802 -4.9706834 0.0000000 -0.0000000 0.0000000 -2.4545229 38 Se -4.9706834 0.3617802 0.0000000 -0.3617802 -4.9706834 0.0000000 -0.0000000 0.0000000 -2.4545229 39 La 3.8123415 0.1843154 0.0000000 0.7161533 4.4267098 0.0000000 -0.0000000 0.0000000 4.1889082 40 La 4.4267098 -0.7161533 0.0000000 -0.1843154 3.8123415 0.0000000 -0.0000000 0.0000000 4.1889082 41 La 3.8123415 0.1843154 0.0000000 0.7161533 4.4267098 0.0000000 -0.0000000 0.0000000 4.1889082 42 La 4.4267098 -0.7161533 0.0000000 -0.1843154 3.8123415 0.0000000 -0.0000000 0.0000000 4.1889082 43 La 3.7793026 -0.6467603 -0.1362957 -0.2279147 4.1594887 0.3678102 0.5438711 0.2332585 4.2793938 44 La 4.1594887 0.2279147 -0.3678102 0.6467603 3.7793026 -0.1362957 -0.2332585 0.5438711 4.2793938 45 La 4.1594887 0.2279147 0.3678102 0.6467603 3.7793026 0.1362957 0.2332585 -0.5438711 4.2793938 46 La 3.7793026 -0.6467603 0.1362957 -0.2279147 4.1594887 -0.3678102 -0.5438711 -0.2332585 4.2793938 47 La 3.7793026 -0.6467603 -0.1362957 -0.2279147 4.1594887 0.3678102 0.5438711 0.2332585 4.2793938 48 La 4.1594887 0.2279147 -0.3678102 0.6467603 3.7793026 -0.1362957 -0.2332585 0.5438711 4.2793938 49 La 4.1594887 0.2279147 0.3678102 0.6467603 3.7793026 0.1362957 0.2332585 -0.5438711 4.2793938 50 La 3.7793026 -0.6467603 0.1362957 -0.2279147 4.1594887 -0.3678102 -0.5438711 -0.2332585 4.2793938 51 La 4.1115808 0.4212560 0.6172548 -0.4855662 4.4637667 -0.4197587 -0.1169542 0.0602826 4.0089982 52 La 4.4637667 0.4855662 0.4197587 -0.4212560 4.1115808 0.6172548 -0.0602826 -0.1169542 4.0089982 53 La 4.4637667 0.4855662 -0.4197587 -0.4212560 4.1115808 -0.6172548 0.0602826 0.1169542 4.0089982 54 La 4.1115808 0.4212560 -0.6172548 -0.4855662 4.4637667 0.4197587 0.1169542 -0.0602826 4.0089982 55 La 4.1115808 0.4212560 0.6172548 -0.4855662 4.4637667 -0.4197587 -0.1169542 0.0602826 4.0089982 56 La 4.4637667 0.4855662 0.4197587 -0.4212560 4.1115808 0.6172548 -0.0602826 -0.1169542 4.0089982 57 La 4.4637667 0.4855662 -0.4197587 -0.4212560 4.1115808 -0.6172548 0.0602826 0.1169542 4.0089982 58 La 4.1115808 0.4212560 -0.6172548 -0.4855662 4.4637667 0.4197587 0.1169542 -0.0602826 4.0089982 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 3 ] 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: 0.36, Number of G-points: 297, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/14) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 14 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 1.213 ( 0.000 0.000 -0.000) 0.000 1.213 ( -0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 -0.000) 0.000 1.294 ( 0.000 -0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.609 ( -0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 -0.000) 0.000 1.823 ( -0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 -0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 -0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.016 ( -0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 -0.000) 0.000 2.037 ( 0.000 -0.000 0.000) 0.000 2.047 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.192 ( -0.000 0.000 0.000) 0.000 2.192 ( -0.000 0.000 0.000) 0.000 2.225 ( -0.000 -0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.392 ( -0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 -0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.521 ( -0.000 0.000 -0.000) 0.000 2.536 ( 0.000 -0.000 0.000) 0.000 2.536 ( 0.000 0.000 -0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.713 ( 0.000 0.000 0.000) 0.000 2.713 ( 0.000 0.000 -0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 -0.000) 0.000 2.845 ( -0.000 0.000 0.000) 0.000 2.884 ( 0.000 -0.000 -0.000) 0.000 2.884 ( 0.000 0.000 -0.000) 0.000 2.954 ( 0.000 -0.000 0.000) 0.000 2.970 ( -0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 0.000 -0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.306 ( 0.000 0.000 -0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 -0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.415 ( -0.000 0.000 -0.000) 0.000 3.417 ( -0.000 -0.000 -0.000) 0.000 3.464 ( 0.000 0.000 -0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 3.540 ( 0.000 -0.000 0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 3.544 ( -0.000 0.000 -0.000) 0.000 3.623 ( -0.000 0.000 0.000) 0.000 3.623 ( -0.000 0.000 0.000) 0.000 3.650 ( -0.000 0.000 0.000) 0.000 3.664 ( 0.000 0.000 -0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.721 ( -0.000 0.000 0.000) 0.000 3.743 ( 0.000 -0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 -0.000) 0.000 3.813 ( 0.000 0.000 -0.000) 0.000 3.813 ( -0.000 0.000 0.000) 0.000 3.859 ( -0.000 0.000 -0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 -0.000 0.000) 0.000 3.866 ( -0.000 0.000 -0.000) 0.000 3.882 ( 0.000 0.000 0.000) 0.000 3.882 ( 0.000 0.000 -0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.926 ( -0.000 0.000 0.000) 0.000 3.932 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 -0.000) 0.000 3.953 ( 0.000 0.000 -0.000) 0.000 3.988 ( 0.000 -0.000 -0.000) 0.000 3.988 ( -0.000 0.000 0.000) 0.000 4.028 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 -0.000) 0.000 4.106 ( 0.000 0.000 -0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.123 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 -0.000) 0.000 4.142 ( 0.000 0.000 -0.000) 0.000 4.176 ( 0.000 -0.000 0.000) 0.000 4.181 ( -0.000 0.000 -0.000) 0.000 4.181 ( -0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 -0.000) 0.000 4.228 ( 0.000 -0.000 -0.000) 0.000 4.239 ( 0.000 -0.000 -0.000) 0.000 4.260 ( 0.000 0.000 0.000) 0.000 4.260 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 -0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 -0.000 -0.000) 0.000 4.330 ( -0.000 0.000 0.000) 0.000 4.338 ( 0.000 0.000 -0.000) 0.000 4.338 ( 0.000 0.000 0.000) 0.000 4.347 ( 0.000 0.000 0.000) 0.000 4.388 ( -0.000 0.000 0.000) 0.000 4.392 ( -0.000 0.000 0.000) 0.000 4.392 ( -0.000 0.000 -0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.430 ( -0.000 0.000 -0.000) 0.000 4.430 ( -0.000 0.000 -0.000) 0.000 4.438 ( -0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 -0.000) 0.000 4.548 ( 0.000 0.000 0.000) 0.000 4.548 ( -0.000 0.000 -0.000) 0.000 4.583 ( 0.000 -0.000 -0.000) 0.000 4.583 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.586 ( -0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.633 ( 0.000 0.000 -0.000) 0.000 4.661 ( 0.000 0.000 0.000) 0.000 4.661 ( 0.000 -0.000 -0.000) 0.000 4.753 ( -0.000 0.000 -0.000) 0.000 4.760 ( -0.000 0.000 0.000) 0.000 4.760 ( 0.000 0.000 0.000) 0.000 4.770 ( -0.000 0.000 -0.000) 0.000 4.772 ( 0.000 0.000 -0.000) 0.000 4.800 ( 0.000 0.000 -0.000) 0.000 4.848 ( 0.000 -0.000 -0.000) 0.000 4.848 ( 0.000 -0.000 -0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 -0.000 0.000) 0.000 4.889 ( 0.000 0.000 0.000) 0.000 4.924 ( 0.000 -0.000 0.000) 0.000 4.924 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 4.947 ( 0.000 0.000 0.000) 0.000 4.996 ( -0.000 -0.000 0.000) 0.000 4.996 ( 0.000 0.000 0.000) 0.000 5.091 ( 0.000 0.000 0.000) 0.000 5.140 ( 0.000 0.000 0.000) 0.000 5.216 ( 0.000 -0.000 0.000) 0.000 5.267 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 -0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.323 ( 0.000 0.000 0.000) 0.000 5.345 ( 0.000 -0.000 0.000) 0.000 5.345 ( 0.000 0.000 0.000) 0.000 5.348 ( -0.000 0.000 0.000) 0.000 5.384 ( 0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 0.000) 0.000 5.498 ( 0.000 -0.000 0.000) 0.000 5.498 ( 0.000 0.000 -0.000) 0.000 5.511 ( 0.000 0.000 -0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.598 ( 0.000 0.000 0.000) 0.000 5.699 ( -0.000 0.000 -0.000) 0.000 5.810 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/14) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 19.906 0.039 0.000) 19.906 0.461 ( 21.285 -9.270 0.000) 23.216 0.878 ( 39.587 4.657 0.000) 39.860 1.264 ( 4.504 -5.653 0.000) 7.228 1.347 ( 9.770 3.978 0.000) 10.549 1.388 ( 6.395 -3.637 0.000) 7.357 1.418 ( 9.319 1.820 0.000) 9.495 1.547 ( -4.126 -1.472 0.000) 4.381 1.653 ( -11.425 4.601 0.000) 12.316 1.726 ( -12.477 -2.487 0.000) 12.723 1.793 ( -3.182 3.463 0.000) 4.703 1.796 ( -5.867 -3.379 0.000) 6.770 1.849 ( -2.584 0.064 0.000) 2.585 1.949 ( -2.085 3.434 0.000) 4.018 1.960 ( 1.594 -5.901 0.000) 6.113 2.004 ( 3.015 -0.104 0.000) 3.017 2.077 ( -0.312 3.066 0.000) 3.082 2.085 ( 4.754 1.422 0.000) 4.962 2.092 ( 2.507 2.492 0.000) 3.535 2.139 ( 4.204 -3.999 0.000) 5.802 2.144 ( -5.027 0.321 0.000) 5.037 2.174 ( -4.624 0.818 0.000) 4.696 2.177 ( -0.505 -2.650 0.000) 2.697 2.251 ( -0.683 1.847 0.000) 1.969 2.302 ( 1.937 -2.637 0.000) 3.272 2.313 ( -2.304 -2.850 0.000) 3.664 2.359 ( -3.600 -1.473 0.000) 3.889 2.360 ( -2.814 -1.985 0.000) 3.444 2.428 ( -2.941 0.615 0.000) 3.005 2.432 ( 2.376 1.564 0.000) 2.845 2.445 ( -2.252 5.458 0.000) 5.905 2.477 ( 0.734 -0.187 0.000) 0.757 2.478 ( 0.362 2.648 0.000) 2.673 2.549 ( -0.319 -0.575 0.000) 0.657 2.588 ( 5.628 -0.074 0.000) 5.628 2.596 ( -1.503 4.247 0.000) 4.505 2.624 ( -2.478 8.304 0.000) 8.666 2.645 ( 2.940 1.380 0.000) 3.248 2.734 ( 2.513 0.894 0.000) 2.667 2.770 ( 5.751 -1.248 0.000) 5.885 2.782 ( 2.809 -4.030 0.000) 4.912 2.792 ( 2.635 -5.203 0.000) 5.832 2.880 ( 7.143 -1.493 0.000) 7.298 2.908 ( 4.518 0.081 0.000) 4.519 2.953 ( 8.316 -0.622 0.000) 8.339 2.960 ( 3.257 -4.430 0.000) 5.498 2.988 ( 1.550 -0.994 0.000) 1.841 3.004 ( 5.480 -1.506 0.000) 5.683 3.082 ( 9.283 2.329 0.000) 9.571 3.120 ( 2.234 0.794 0.000) 2.371 3.194 ( -7.389 -0.518 0.000) 7.408 3.203 ( 2.759 1.447 0.000) 3.116 3.233 ( -1.338 2.690 0.000) 3.004 3.290 ( -1.354 -0.824 0.000) 1.585 3.313 ( -7.264 -1.146 0.000) 7.354 3.344 ( -4.941 2.385 0.000) 5.487 3.374 ( -1.059 -1.121 0.000) 1.542 3.387 ( -9.086 -4.785 0.000) 10.268 3.389 ( 1.825 0.079 0.000) 1.827 3.412 ( 0.247 0.831 0.000) 0.867 3.436 ( -7.432 -1.326 0.000) 7.550 3.484 ( -1.735 3.337 0.000) 3.761 3.495 ( 3.907 -0.564 0.000) 3.947 3.513 ( 0.059 -0.615 0.000) 0.618 3.533 ( -2.135 2.231 0.000) 3.088 3.565 ( -2.129 -0.237 0.000) 2.142 3.585 ( -6.891 0.162 0.000) 6.893 3.605 ( 0.304 -0.067 0.000) 0.311 3.623 ( -4.639 0.169 0.000) 4.642 3.623 ( -1.452 0.627 0.000) 1.582 3.638 ( -4.085 -0.501 0.000) 4.115 3.650 ( -1.222 2.504 0.000) 2.787 3.667 ( 1.263 -4.368 0.000) 4.547 3.704 ( -1.766 -1.808 0.000) 2.527 3.708 ( -1.519 0.051 0.000) 1.520 3.719 ( -1.193 0.775 0.000) 1.423 3.725 ( 0.166 -1.088 0.000) 1.101 3.763 ( -0.624 0.466 0.000) 0.779 3.768 ( -1.682 1.613 0.000) 2.331 3.810 ( -4.422 -0.358 0.000) 4.437 3.824 ( -0.822 -1.421 0.000) 1.642 3.842 ( 0.057 -0.330 0.000) 0.335 3.848 ( 0.822 -2.372 0.000) 2.510 3.852 ( 1.406 -1.263 0.000) 1.890 3.868 ( 0.398 0.195 0.000) 0.443 3.880 ( 2.030 -1.017 0.000) 2.270 3.889 ( -1.714 -0.086 0.000) 1.716 3.894 ( -1.030 0.368 0.000) 1.094 3.912 ( -0.730 3.143 0.000) 3.227 3.924 ( 1.054 1.891 0.000) 2.165 3.927 ( -0.958 -0.661 0.000) 1.164 3.962 ( -0.596 0.726 0.000) 0.939 3.972 ( -1.275 -0.782 0.000) 1.496 3.995 ( -1.545 0.167 0.000) 1.554 4.010 ( 1.614 1.773 0.000) 2.397 4.026 ( 1.002 0.030 0.000) 1.003 4.044 ( -1.456 -2.074 0.000) 2.534 4.071 ( -1.920 0.600 0.000) 2.011 4.078 ( -3.302 2.390 0.000) 4.076 4.091 ( -1.167 -0.078 0.000) 1.169 4.115 ( 0.577 -2.509 0.000) 2.574 4.138 ( -2.677 -0.102 0.000) 2.679 4.149 ( -0.939 1.858 0.000) 2.082 4.169 ( 0.238 0.591 0.000) 0.636 4.174 ( -1.155 1.225 0.000) 1.684 4.197 ( -3.983 0.309 0.000) 3.995 4.198 ( 0.539 -2.136 0.000) 2.203 4.218 ( 0.643 0.897 0.000) 1.104 4.221 ( -0.952 -1.290 0.000) 1.604 4.244 ( 0.998 -3.254 0.000) 3.404 4.278 ( -0.080 1.500 0.000) 1.502 4.311 ( 2.029 3.147 0.000) 3.745 4.315 ( -1.618 0.362 0.000) 1.659 4.325 ( -0.609 1.886 0.000) 1.982 4.344 ( 3.121 2.042 0.000) 3.730 4.347 ( 0.480 1.118 0.000) 1.217 4.365 ( 1.573 -0.653 0.000) 1.703 4.370 ( 1.308 -1.131 0.000) 1.729 4.389 ( 0.959 -2.574 0.000) 2.747 4.418 ( 2.308 1.048 0.000) 2.535 4.424 ( 0.963 0.749 0.000) 1.220 4.450 ( 1.731 -1.914 0.000) 2.580 4.451 ( 2.083 -3.429 0.000) 4.012 4.476 ( 1.915 -1.211 0.000) 2.266 4.507 ( 3.205 3.244 0.000) 4.560 4.508 ( 2.617 0.125 0.000) 2.620 4.526 ( -1.559 -3.717 0.000) 4.031 4.547 ( 0.460 1.931 0.000) 1.985 4.582 ( 0.635 0.063 0.000) 0.638 4.591 ( -1.518 0.470 0.000) 1.589 4.602 ( 3.698 -2.455 0.000) 4.439 4.613 ( 2.231 1.182 0.000) 2.525 4.637 ( 0.397 -0.696 0.000) 0.801 4.653 ( 3.232 1.244 0.000) 3.463 4.659 ( 1.744 -1.287 0.000) 2.167 4.709 ( -2.183 -0.610 0.000) 2.267 4.732 ( 2.842 -0.726 0.000) 2.933 4.743 ( -0.837 0.293 0.000) 0.887 4.771 ( 1.809 0.610 0.000) 1.909 4.781 ( -1.162 -0.315 0.000) 1.204 4.788 ( -0.575 0.002 0.000) 0.575 4.800 ( 1.006 0.856 0.000) 1.321 4.811 ( -1.674 -2.506 0.000) 3.014 4.817 ( -0.926 0.629 0.000) 1.119 4.852 ( -0.871 -1.405 0.000) 1.653 4.866 ( -0.499 -0.274 0.000) 0.569 4.883 ( 1.678 1.056 0.000) 1.983 4.885 ( -0.720 0.163 0.000) 0.738 4.898 ( 0.913 1.946 0.000) 2.150 4.915 ( 0.083 0.756 0.000) 0.760 4.952 ( 0.868 -0.395 0.000) 0.954 4.967 ( -1.985 -0.315 0.000) 2.009 4.983 ( 1.979 0.366 0.000) 2.012 5.017 ( 1.283 -0.278 0.000) 1.313 5.129 ( -0.609 -0.595 0.000) 0.851 5.130 ( 2.913 -0.497 0.000) 2.955 5.195 ( -2.706 0.169 0.000) 2.711 5.210 ( -4.297 -0.651 0.000) 4.346 5.262 ( -2.058 1.523 0.000) 2.560 5.288 ( -1.853 -0.316 0.000) 1.880 5.296 ( -0.391 -1.068 0.000) 1.138 5.322 ( -1.986 0.385 0.000) 2.023 5.332 ( -0.336 1.011 0.000) 1.066 5.349 ( 0.008 -0.090 0.000) 0.090 5.359 ( -0.205 0.841 0.000) 0.865 5.370 ( -1.425 -0.399 0.000) 1.480 5.426 ( -2.496 -1.830 0.000) 3.095 5.450 ( -0.888 -2.293 0.000) 2.459 5.468 ( -1.984 1.551 0.000) 2.519 5.486 ( -1.812 3.661 0.000) 4.085 5.652 ( 2.874 -1.027 0.000) 3.052 5.732 ( 2.469 0.616 0.000) 2.545 5.776 ( -1.732 -4.742 0.000) 5.048 5.828 ( -0.251 6.605 0.000) 6.610 ======================= Grid point 2 (3/14) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 20.132 0.289 0.000) 20.134 0.905 ( 20.164 -9.182 0.000) 22.156 1.264 ( -17.158 -0.419 0.000) 17.164 1.307 ( -15.325 8.332 0.000) 17.444 1.406 ( 5.181 -9.273 0.000) 10.623 1.473 ( -1.334 -0.104 0.000) 1.338 1.503 ( 1.713 0.653 0.000) 1.833 1.586 ( 3.298 -4.480 0.000) 5.563 1.653 ( 23.617 3.692 0.000) 23.904 1.671 ( 0.193 2.183 0.000) 2.191 1.753 ( 12.442 4.399 0.000) 13.197 1.753 ( 1.903 1.620 0.000) 2.499 1.822 ( 3.609 -0.501 0.000) 3.643 1.885 ( -11.134 6.517 0.000) 12.900 1.963 ( -4.945 -2.814 0.000) 5.690 1.974 ( 3.410 1.734 0.000) 3.825 2.020 ( -6.517 -4.397 0.000) 7.862 2.061 ( -3.626 -0.652 0.000) 3.685 2.072 ( -1.614 2.566 0.000) 3.031 2.103 ( -3.133 -1.726 0.000) 3.576 2.120 ( -0.155 -0.973 0.000) 0.986 2.129 ( 3.416 -10.407 0.000) 10.953 2.199 ( -2.227 -2.971 0.000) 3.712 2.225 ( 1.006 -3.068 0.000) 3.229 2.259 ( -4.957 9.540 0.000) 10.751 2.299 ( 2.311 0.648 0.000) 2.400 2.303 ( -5.160 2.333 0.000) 5.663 2.382 ( 0.250 1.076 0.000) 1.104 2.404 ( 1.662 -4.395 0.000) 4.698 2.444 ( -5.166 -3.656 0.000) 6.329 2.446 ( 1.768 1.768 0.000) 2.500 2.538 ( 1.925 1.379 0.000) 2.368 2.562 ( -1.274 3.864 0.000) 4.068 2.563 ( 5.330 9.820 0.000) 11.173 2.592 ( 3.215 6.010 0.000) 6.816 2.667 ( 1.490 0.610 0.000) 1.611 2.704 ( 0.068 -2.393 0.000) 2.394 2.758 ( 12.637 -0.917 0.000) 12.670 2.809 ( 5.593 3.694 0.000) 6.703 2.818 ( 3.518 1.140 0.000) 3.698 2.849 ( 4.114 -1.393 0.000) 4.343 2.881 ( 0.237 -5.595 0.000) 5.600 2.915 ( 3.634 2.910 0.000) 4.656 2.984 ( 0.358 -0.137 0.000) 0.383 3.008 ( 2.118 -3.551 0.000) 4.134 3.039 ( 5.937 -2.523 0.000) 6.451 3.047 ( -14.612 -7.776 0.000) 16.552 3.088 ( 2.000 0.104 0.000) 2.003 3.090 ( 0.426 -1.459 0.000) 1.520 3.127 ( 1.992 1.641 0.000) 2.581 3.137 ( -8.741 -0.182 0.000) 8.743 3.163 ( -1.759 0.225 0.000) 1.773 3.182 ( -1.157 -2.823 0.000) 3.051 3.206 ( -7.644 -0.508 0.000) 7.661 3.213 ( -5.772 0.029 0.000) 5.773 3.249 ( 1.350 2.230 0.000) 2.606 3.262 ( -4.044 0.194 0.000) 4.049 3.321 ( 3.760 -0.838 0.000) 3.852 3.350 ( -2.598 1.477 0.000) 2.988 3.411 ( -4.186 0.398 0.000) 4.205 3.412 ( 0.872 -2.060 0.000) 2.236 3.444 ( 3.284 -1.661 0.000) 3.680 3.461 ( -3.901 2.646 0.000) 4.714 3.473 ( -0.743 2.440 0.000) 2.551 3.500 ( -4.575 -1.084 0.000) 4.702 3.526 ( -0.143 0.215 0.000) 0.258 3.540 ( -4.243 2.263 0.000) 4.809 3.546 ( 1.975 1.074 0.000) 2.248 3.576 ( -3.814 0.797 0.000) 3.896 3.584 ( -3.705 -1.654 0.000) 4.058 3.599 ( 0.024 0.972 0.000) 0.972 3.622 ( 4.354 -3.911 0.000) 5.853 3.627 ( -0.713 -3.363 0.000) 3.438 3.661 ( -1.219 2.027 0.000) 2.365 3.681 ( -0.008 2.110 0.000) 2.110 3.705 ( 0.763 -0.560 0.000) 0.946 3.744 ( 0.676 2.589 0.000) 2.675 3.744 ( 2.273 -2.127 0.000) 3.113 3.784 ( 2.037 1.283 0.000) 2.407 3.799 ( -1.827 -3.685 0.000) 4.114 3.800 ( 0.691 -1.249 0.000) 1.427 3.837 ( 0.378 -1.540 0.000) 1.585 3.849 ( -0.019 0.455 0.000) 0.455 3.849 ( -2.095 -0.527 0.000) 2.161 3.874 ( -0.242 -1.959 0.000) 1.974 3.881 ( -1.830 -0.041 0.000) 1.830 3.896 ( -1.046 2.370 0.000) 2.591 3.902 ( -1.455 4.270 0.000) 4.511 3.921 ( 2.074 -0.955 0.000) 2.284 3.930 ( 2.250 0.526 0.000) 2.311 3.956 ( 1.103 0.186 0.000) 1.118 3.983 ( 2.170 -0.680 0.000) 2.274 3.987 ( -0.794 -6.727 0.000) 6.774 3.998 ( -1.920 2.767 0.000) 3.368 4.011 ( 0.219 -1.655 0.000) 1.670 4.011 ( 2.686 -1.998 0.000) 3.348 4.033 ( 0.009 1.988 0.000) 1.988 4.052 ( 0.639 3.996 0.000) 4.047 4.060 ( -1.845 3.318 0.000) 3.797 4.072 ( 1.596 1.698 0.000) 2.330 4.090 ( -4.000 0.194 0.000) 4.005 4.106 ( -0.531 0.867 0.000) 1.017 4.129 ( 0.771 -3.858 0.000) 3.934 4.136 ( -0.066 2.442 0.000) 2.443 4.179 ( -0.275 0.935 0.000) 0.974 4.187 ( 1.250 4.637 0.000) 4.802 4.199 ( 0.033 -2.750 0.000) 2.750 4.213 ( -2.991 0.354 0.000) 3.012 4.222 ( 1.501 -0.369 0.000) 1.546 4.237 ( 0.485 -1.550 0.000) 1.624 4.280 ( 0.049 -0.840 0.000) 0.842 4.296 ( 0.719 3.605 0.000) 3.676 4.300 ( -0.602 -1.863 0.000) 1.958 4.330 ( -0.409 1.940 0.000) 1.983 4.342 ( -3.385 -3.010 0.000) 4.530 4.369 ( -1.455 -1.199 0.000) 1.885 4.381 ( 0.947 5.110 0.000) 5.197 4.389 ( -0.235 -3.048 0.000) 3.057 4.397 ( 1.446 2.577 0.000) 2.955 4.414 ( 0.340 -1.872 0.000) 1.903 4.446 ( 0.856 -1.778 0.000) 1.973 4.461 ( 0.015 -1.602 0.000) 1.602 4.472 ( 1.017 -0.613 0.000) 1.188 4.501 ( -1.095 0.051 0.000) 1.096 4.531 ( 1.784 -0.394 0.000) 1.827 4.547 ( 1.745 -1.653 0.000) 2.404 4.557 ( 0.239 3.366 0.000) 3.374 4.588 ( -0.325 0.515 0.000) 0.609 4.614 ( 3.249 -2.959 0.000) 4.395 4.627 ( 3.662 2.117 0.000) 4.230 4.637 ( -1.023 1.761 0.000) 2.037 4.644 ( -0.047 -1.693 0.000) 1.694 4.653 ( 1.237 -0.583 0.000) 1.367 4.660 ( 0.410 -0.515 0.000) 0.658 4.675 ( -0.140 -1.995 0.000) 2.000 4.695 ( -2.478 1.111 0.000) 2.715 4.747 ( -0.101 -0.886 0.000) 0.892 4.759 ( -0.528 0.161 0.000) 0.552 4.776 ( 2.156 -0.886 0.000) 2.331 4.783 ( 0.636 -0.568 0.000) 0.852 4.797 ( -0.339 0.028 0.000) 0.340 4.801 ( -0.628 -0.382 0.000) 0.735 4.812 ( 1.135 0.826 0.000) 1.404 4.814 ( 2.061 -2.225 0.000) 3.033 4.845 ( -0.775 0.153 0.000) 0.790 4.847 ( 1.369 -1.243 0.000) 1.849 4.873 ( -0.845 0.262 0.000) 0.884 4.877 ( -1.168 3.713 0.000) 3.893 4.916 ( -0.615 1.475 0.000) 1.598 4.919 ( -0.930 0.022 0.000) 0.931 4.975 ( 2.939 0.308 0.000) 2.955 4.976 ( 1.584 -0.919 0.000) 1.831 5.013 ( 0.835 -0.355 0.000) 0.908 5.030 ( -0.005 0.467 0.000) 0.467 5.076 ( -5.616 1.116 0.000) 5.726 5.091 ( -5.074 -0.812 0.000) 5.139 5.142 ( 1.452 -3.307 0.000) 3.612 5.194 ( -2.773 2.873 0.000) 3.993 5.205 ( 2.737 -1.287 0.000) 3.024 5.268 ( -2.581 1.419 0.000) 2.946 5.290 ( 1.201 -1.313 0.000) 1.779 5.306 ( 0.830 -1.070 0.000) 1.354 5.322 ( -0.725 1.895 0.000) 2.029 5.333 ( -0.785 0.713 0.000) 1.060 5.349 ( -0.076 -0.704 0.000) 0.708 5.354 ( -0.934 0.094 0.000) 0.939 5.413 ( 0.282 -1.235 0.000) 1.266 5.425 ( -1.008 -1.311 0.000) 1.654 5.441 ( -0.338 -0.191 0.000) 0.389 5.452 ( -1.181 3.696 0.000) 3.880 5.704 ( 2.004 -0.790 0.000) 2.154 5.742 ( -1.608 -1.297 0.000) 2.066 5.781 ( 1.898 -0.275 0.000) 1.918 5.812 ( -1.087 3.507 0.000) 3.671 ======================= Grid point 6 (4/14) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 13.999 13.869 0.000) 19.706 0.667 ( 7.704 21.363 0.000) 22.710 1.202 ( 28.220 21.370 0.000) 35.399 1.273 ( -2.689 5.014 0.000) 5.689 1.370 ( 0.324 3.139 0.000) 3.156 1.422 ( 5.032 1.685 0.000) 5.307 1.467 ( 1.060 2.757 0.000) 2.954 1.577 ( 2.409 -5.215 0.000) 5.744 1.594 ( 0.733 5.402 0.000) 5.451 1.715 ( -2.547 0.582 0.000) 2.613 1.804 ( -5.907 -3.005 0.000) 6.628 1.810 ( 0.341 -2.242 0.000) 2.268 1.823 ( 0.280 -7.770 0.000) 7.775 1.838 ( 0.651 -6.650 0.000) 6.682 1.951 ( -3.287 7.908 0.000) 8.564 2.004 ( -3.335 -6.010 0.000) 6.873 2.026 ( -1.576 -2.106 0.000) 2.631 2.042 ( -1.605 0.619 0.000) 1.720 2.093 ( 2.128 -0.198 0.000) 2.137 2.146 ( -0.442 1.088 0.000) 1.174 2.157 ( -3.942 -0.370 0.000) 3.959 2.157 ( -4.518 -0.785 0.000) 4.586 2.170 ( -4.410 -0.882 0.000) 4.498 2.220 ( -7.205 -4.704 0.000) 8.605 2.299 ( 7.379 2.576 0.000) 7.815 2.316 ( -2.063 -4.884 0.000) 5.302 2.330 ( -3.646 2.465 0.000) 4.401 2.354 ( -0.858 -0.791 0.000) 1.167 2.423 ( 0.845 -5.672 0.000) 5.735 2.434 ( 6.951 4.259 0.000) 8.152 2.469 ( 4.081 -1.503 0.000) 4.349 2.483 ( 4.556 1.074 0.000) 4.681 2.511 ( -4.171 -0.064 0.000) 4.171 2.552 ( 8.142 6.813 0.000) 10.616 2.599 ( 2.800 -6.544 0.000) 7.118 2.606 ( 6.541 -2.402 0.000) 6.968 2.674 ( 2.292 2.070 0.000) 3.088 2.693 ( 8.454 5.021 0.000) 9.832 2.715 ( 0.565 -1.559 0.000) 1.658 2.778 ( -1.357 6.439 0.000) 6.580 2.829 ( 2.668 -1.574 0.000) 3.098 2.877 ( -1.825 11.954 0.000) 12.093 2.912 ( 4.965 1.134 0.000) 5.093 2.958 ( 2.110 2.055 0.000) 2.945 2.995 ( 3.636 4.656 0.000) 5.907 2.998 ( -4.228 13.497 0.000) 14.144 3.045 ( 0.660 1.946 0.000) 2.055 3.046 ( 3.417 5.047 0.000) 6.094 3.101 ( 5.257 0.726 0.000) 5.307 3.160 ( -0.008 -1.379 0.000) 1.379 3.177 ( -6.198 -4.903 0.000) 7.903 3.198 ( 0.884 1.359 0.000) 1.621 3.242 ( 2.819 -3.148 0.000) 4.225 3.253 ( -1.227 -1.997 0.000) 2.344 3.297 ( -0.651 -0.948 0.000) 1.150 3.304 ( -2.751 -1.917 0.000) 3.353 3.320 ( -1.446 -0.124 0.000) 1.451 3.366 ( -4.890 -0.647 0.000) 4.932 3.389 ( 0.008 1.197 0.000) 1.197 3.403 ( -3.695 -3.494 0.000) 5.086 3.440 ( -0.053 -2.126 0.000) 2.127 3.464 ( -2.109 2.490 0.000) 3.263 3.465 ( -1.485 -2.327 0.000) 2.761 3.520 ( 4.293 -7.348 0.000) 8.511 3.526 ( 0.958 -0.064 0.000) 0.960 3.561 ( 0.430 -2.750 0.000) 2.783 3.575 ( -2.178 0.330 0.000) 2.202 3.578 ( -5.434 -0.468 0.000) 5.454 3.597 ( 0.997 -3.914 0.000) 4.039 3.599 ( -2.664 -0.515 0.000) 2.713 3.621 ( -1.756 -0.764 0.000) 1.915 3.656 ( -1.044 -3.243 0.000) 3.406 3.662 ( -1.856 1.875 0.000) 2.638 3.664 ( -4.531 1.659 0.000) 4.825 3.715 ( 0.205 1.713 0.000) 1.726 3.722 ( -4.208 0.776 0.000) 4.279 3.734 ( -5.315 -1.834 0.000) 5.622 3.754 ( -2.537 -1.121 0.000) 2.774 3.774 ( 1.843 -2.321 0.000) 2.963 3.796 ( -1.628 0.987 0.000) 1.903 3.799 ( -1.902 -1.266 0.000) 2.285 3.816 ( -1.468 -1.781 0.000) 2.309 3.823 ( 0.979 -1.953 0.000) 2.185 3.835 ( 0.319 0.370 0.000) 0.488 3.855 ( 1.455 -1.335 0.000) 1.975 3.857 ( -2.594 -4.593 0.000) 5.275 3.868 ( 2.196 1.380 0.000) 2.594 3.883 ( 0.144 2.344 0.000) 2.348 3.892 ( 0.043 0.261 0.000) 0.264 3.922 ( 0.100 2.977 0.000) 2.979 3.940 ( -1.231 -2.656 0.000) 2.928 3.951 ( -0.953 0.318 0.000) 1.005 3.964 ( 2.152 -0.348 0.000) 2.180 3.975 ( 1.536 -1.007 0.000) 1.837 3.978 ( -1.442 1.371 0.000) 1.990 4.031 ( -1.892 -4.891 0.000) 5.244 4.034 ( -0.764 -0.147 0.000) 0.778 4.045 ( 1.954 -1.783 0.000) 2.645 4.058 ( -1.878 -6.144 0.000) 6.425 4.083 ( 0.286 -1.022 0.000) 1.061 4.091 ( -0.689 -0.823 0.000) 1.074 4.139 ( 0.845 -3.317 0.000) 3.422 4.145 ( -0.921 -0.377 0.000) 0.995 4.165 ( -4.662 0.469 0.000) 4.686 4.169 ( -1.727 0.798 0.000) 1.903 4.174 ( 0.061 -1.047 0.000) 1.048 4.213 ( -0.469 -4.616 0.000) 4.640 4.220 ( -0.986 -1.105 0.000) 1.481 4.221 ( -0.492 -0.603 0.000) 0.778 4.244 ( 1.336 0.549 0.000) 1.445 4.264 ( -0.063 -0.104 0.000) 0.121 4.274 ( -2.367 2.891 0.000) 3.736 4.286 ( 1.379 1.237 0.000) 1.852 4.307 ( -1.556 -2.543 0.000) 2.981 4.322 ( 1.995 0.256 0.000) 2.011 4.332 ( -0.800 -1.803 0.000) 1.973 4.384 ( -1.712 0.022 0.000) 1.712 4.392 ( -1.184 1.088 0.000) 1.608 4.412 ( -1.360 1.680 0.000) 2.162 4.425 ( -0.086 -2.670 0.000) 2.671 4.446 ( 2.489 -0.103 0.000) 2.491 4.456 ( 0.886 4.123 0.000) 4.217 4.489 ( 2.491 2.274 0.000) 3.373 4.494 ( -0.077 1.025 0.000) 1.027 4.509 ( 0.283 3.166 0.000) 3.178 4.533 ( 1.951 -1.913 0.000) 2.732 4.553 ( -1.672 0.092 0.000) 1.674 4.560 ( 2.024 0.909 0.000) 2.219 4.573 ( 2.112 1.397 0.000) 2.533 4.597 ( 0.198 0.055 0.000) 0.205 4.623 ( 1.582 2.990 0.000) 3.383 4.629 ( 1.705 0.565 0.000) 1.796 4.658 ( -0.346 2.689 0.000) 2.712 4.685 ( 3.901 1.808 0.000) 4.299 4.709 ( -0.047 1.497 0.000) 1.497 4.710 ( -1.775 4.207 0.000) 4.566 4.743 ( 4.604 1.342 0.000) 4.795 4.746 ( 0.243 -0.627 0.000) 0.673 4.769 ( -1.754 0.001 0.000) 1.754 4.783 ( 0.598 -0.235 0.000) 0.643 4.792 ( -0.891 -0.981 0.000) 1.325 4.797 ( 0.372 0.360 0.000) 0.518 4.808 ( -0.687 1.280 0.000) 1.453 4.825 ( -3.093 0.058 0.000) 3.094 4.834 ( 1.756 0.800 0.000) 1.930 4.865 ( 1.715 0.193 0.000) 1.726 4.877 ( 0.928 0.008 0.000) 0.928 4.893 ( 1.670 0.585 0.000) 1.769 4.926 ( 1.794 -1.154 0.000) 2.133 4.928 ( 0.839 0.195 0.000) 0.862 4.961 ( -0.557 0.834 0.000) 1.003 4.972 ( -1.476 0.698 0.000) 1.633 4.981 ( -0.802 -1.463 0.000) 1.669 4.999 ( 1.954 0.726 0.000) 2.085 5.115 ( -1.783 -0.727 0.000) 1.925 5.141 ( -1.283 0.048 0.000) 1.284 5.183 ( -2.112 -1.616 0.000) 2.659 5.190 ( -1.342 -0.400 0.000) 1.400 5.249 ( -0.492 -3.457 0.000) 3.491 5.258 ( -1.503 -1.267 0.000) 1.966 5.289 ( -1.920 0.488 0.000) 1.981 5.308 ( -1.260 -1.375 0.000) 1.865 5.335 ( 1.850 -0.259 0.000) 1.868 5.342 ( 0.133 -1.780 0.000) 1.785 5.346 ( -0.174 -0.607 0.000) 0.632 5.383 ( -1.924 0.303 0.000) 1.948 5.386 ( -0.776 -0.978 0.000) 1.249 5.388 ( 0.156 0.431 0.000) 0.458 5.517 ( 1.599 -0.388 0.000) 1.645 5.549 ( 1.198 -0.940 0.000) 1.523 5.591 ( -2.751 -0.513 0.000) 2.798 5.670 ( -3.952 -3.548 0.000) 5.311 5.784 ( 2.767 2.473 0.000) 3.711 5.863 ( 2.067 -1.614 0.000) 2.623 ======================= Grid point 7 (5/14) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 12.343 8.398 0.000) 14.929 0.941 ( 17.288 7.610 0.000) 18.888 1.267 ( 3.009 -1.293 0.000) 3.275 1.314 ( -14.976 4.990 0.000) 15.785 1.411 ( 3.851 -1.053 0.000) 3.992 1.469 ( -7.686 3.752 0.000) 8.553 1.530 ( -1.850 2.422 0.000) 3.047 1.549 ( 7.741 1.887 0.000) 7.968 1.758 ( -4.798 1.699 0.000) 5.090 1.784 ( 6.299 -0.119 0.000) 6.300 1.788 ( -2.579 -1.986 0.000) 3.255 1.841 ( 15.089 10.154 0.000) 18.187 1.872 ( 12.978 -0.219 0.000) 12.980 1.878 ( -5.194 -1.685 0.000) 5.461 1.944 ( -3.480 -0.687 0.000) 3.547 1.960 ( 9.420 1.701 0.000) 9.572 1.979 ( -5.843 -2.484 0.000) 6.349 1.988 ( -7.636 -3.019 0.000) 8.211 2.040 ( 0.283 -1.338 0.000) 1.368 2.041 ( 2.384 -4.640 0.000) 5.217 2.107 ( -1.196 -1.683 0.000) 2.064 2.118 ( -9.044 2.708 0.000) 9.441 2.147 ( 4.543 -0.821 0.000) 4.616 2.157 ( -1.128 -0.046 0.000) 1.129 2.177 ( 3.145 -2.975 0.000) 4.330 2.333 ( -1.677 0.384 0.000) 1.721 2.335 ( 1.717 -1.479 0.000) 2.266 2.371 ( -2.691 -0.981 0.000) 2.865 2.399 ( -3.535 1.733 0.000) 3.937 2.443 ( 0.212 -1.314 0.000) 1.331 2.520 ( -1.400 3.145 0.000) 3.443 2.525 ( 0.462 -3.676 0.000) 3.704 2.603 ( -5.787 -4.493 0.000) 7.326 2.632 ( -5.157 -1.718 0.000) 5.436 2.701 ( -0.535 -0.247 0.000) 0.589 2.736 ( 7.798 -4.860 0.000) 9.188 2.742 ( -0.327 -4.026 0.000) 4.039 2.780 ( 10.591 7.941 0.000) 13.238 2.804 ( -1.876 6.080 0.000) 6.363 2.836 ( 4.942 4.576 0.000) 6.736 2.875 ( -2.873 6.823 0.000) 7.403 2.908 ( 4.008 -0.291 0.000) 4.019 2.931 ( 9.149 5.587 0.000) 10.720 2.954 ( -2.384 4.718 0.000) 5.286 2.991 ( 1.695 3.975 0.000) 4.321 3.028 ( 4.580 0.416 0.000) 4.599 3.033 ( 2.999 3.054 0.000) 4.280 3.065 ( 1.469 -0.783 0.000) 1.665 3.093 ( 1.465 0.114 0.000) 1.469 3.115 ( -6.283 0.793 0.000) 6.333 3.151 ( -4.740 0.064 0.000) 4.740 3.165 ( -9.052 1.122 0.000) 9.121 3.202 ( 7.171 5.022 0.000) 8.754 3.244 ( -0.167 0.880 0.000) 0.895 3.246 ( -3.666 2.982 0.000) 4.726 3.285 ( 0.504 4.060 0.000) 4.091 3.290 ( -5.858 -0.859 0.000) 5.921 3.360 ( 2.831 0.460 0.000) 2.869 3.365 ( -0.137 -0.932 0.000) 0.942 3.374 ( 1.982 3.985 0.000) 4.450 3.417 ( 2.304 -0.322 0.000) 2.327 3.427 ( -6.218 -0.891 0.000) 6.282 3.452 ( -4.600 -0.216 0.000) 4.605 3.488 ( 2.118 -3.111 0.000) 3.764 3.525 ( -4.765 -2.190 0.000) 5.244 3.530 ( 4.263 -3.248 0.000) 5.360 3.539 ( -2.873 -0.727 0.000) 2.964 3.553 ( -0.764 2.468 0.000) 2.583 3.564 ( -2.434 -0.672 0.000) 2.525 3.580 ( -1.868 1.655 0.000) 2.496 3.594 ( -2.066 0.674 0.000) 2.173 3.609 ( 2.866 4.181 0.000) 5.069 3.632 ( 0.450 -6.222 0.000) 6.238 3.650 ( 1.594 0.538 0.000) 1.682 3.673 ( -1.963 -1.076 0.000) 2.238 3.703 ( 0.175 -0.335 0.000) 0.378 3.716 ( 7.403 -0.259 0.000) 7.408 3.748 ( -0.950 -6.245 0.000) 6.317 3.752 ( -0.810 -1.836 0.000) 2.007 3.754 ( -3.416 -0.731 0.000) 3.493 3.772 ( -0.975 -3.575 0.000) 3.706 3.787 ( -0.050 -2.076 0.000) 2.077 3.837 ( 0.795 -0.005 0.000) 0.795 3.839 ( -1.309 -1.084 0.000) 1.700 3.845 ( -2.423 -1.650 0.000) 2.932 3.850 ( -0.313 -0.000 0.000) 0.313 3.887 ( -0.408 -2.303 0.000) 2.339 3.902 ( 0.781 -1.198 0.000) 1.430 3.906 ( -0.670 4.600 0.000) 4.649 3.918 ( 2.243 -1.580 0.000) 2.744 3.929 ( -2.953 -1.288 0.000) 3.222 3.929 ( -1.699 -0.471 0.000) 1.763 3.943 ( 1.231 -4.529 0.000) 4.693 3.993 ( 0.492 1.115 0.000) 1.219 3.995 ( -0.151 1.343 0.000) 1.352 4.034 ( 1.837 -1.310 0.000) 2.256 4.042 ( -1.793 0.222 0.000) 1.807 4.056 ( 1.031 -1.573 0.000) 1.881 4.063 ( 1.136 -2.616 0.000) 2.852 4.086 ( -2.783 1.437 0.000) 3.132 4.101 ( 0.089 0.768 0.000) 0.773 4.122 ( -0.368 0.857 0.000) 0.932 4.126 ( 0.219 -3.489 0.000) 3.495 4.156 ( -0.153 0.012 0.000) 0.154 4.161 ( 2.102 -5.615 0.000) 5.996 4.169 ( -2.000 -0.444 0.000) 2.048 4.184 ( -1.790 -2.313 0.000) 2.925 4.210 ( 0.529 -0.860 0.000) 1.010 4.219 ( 0.634 -0.158 0.000) 0.653 4.231 ( -1.343 -1.530 0.000) 2.036 4.240 ( 1.832 -0.278 0.000) 1.853 4.254 ( -4.076 -1.131 0.000) 4.230 4.284 ( -0.690 -2.368 0.000) 2.467 4.294 ( 2.225 -3.286 0.000) 3.969 4.328 ( -1.369 -0.360 0.000) 1.415 4.337 ( -0.150 -3.357 0.000) 3.361 4.341 ( -0.529 0.115 0.000) 0.542 4.358 ( -1.674 -1.003 0.000) 1.952 4.383 ( 3.386 -1.859 0.000) 3.863 4.409 ( -1.235 -1.064 0.000) 1.630 4.449 ( 0.015 -1.998 0.000) 1.998 4.465 ( -2.296 -1.914 0.000) 2.989 4.482 ( -0.171 2.509 0.000) 2.515 4.500 ( -1.373 2.903 0.000) 3.211 4.521 ( -1.152 -3.760 0.000) 3.932 4.539 ( 0.517 -0.686 0.000) 0.859 4.553 ( 1.018 2.275 0.000) 2.492 4.598 ( -0.377 -0.678 0.000) 0.776 4.627 ( 2.440 0.573 0.000) 2.506 4.649 ( 3.675 3.385 0.000) 4.997 4.659 ( 1.734 1.936 0.000) 2.599 4.664 ( 1.733 1.869 0.000) 2.548 4.678 ( 1.583 1.544 0.000) 2.211 4.694 ( -0.446 1.969 0.000) 2.019 4.703 ( -0.285 0.315 0.000) 0.424 4.739 ( 1.270 0.349 0.000) 1.317 4.741 ( -2.117 0.282 0.000) 2.136 4.750 ( -0.064 -0.603 0.000) 0.607 4.760 ( 0.593 3.844 0.000) 3.889 4.786 ( 0.145 -0.292 0.000) 0.326 4.795 ( -0.709 1.145 0.000) 1.347 4.801 ( -0.454 0.664 0.000) 0.804 4.809 ( 2.914 2.802 0.000) 4.042 4.831 ( 1.715 -0.248 0.000) 1.733 4.866 ( 0.388 1.329 0.000) 1.385 4.880 ( -0.070 1.593 0.000) 1.594 4.882 ( -0.376 1.738 0.000) 1.778 4.917 ( -0.401 -0.336 0.000) 0.523 4.931 ( 0.457 -0.334 0.000) 0.565 4.943 ( -0.473 0.597 0.000) 0.761 4.953 ( 0.547 -0.516 0.000) 0.753 4.970 ( 1.599 -3.026 0.000) 3.422 5.000 ( 0.820 0.347 0.000) 0.891 5.015 ( -1.039 -0.157 0.000) 1.051 5.067 ( -2.744 -1.321 0.000) 3.045 5.068 ( -2.728 -0.554 0.000) 2.784 5.115 ( -1.721 1.202 0.000) 2.099 5.193 ( 0.073 -0.307 0.000) 0.316 5.226 ( -0.065 -0.005 0.000) 0.065 5.254 ( 0.135 -0.815 0.000) 0.827 5.282 ( -0.759 -0.165 0.000) 0.777 5.290 ( 0.878 -0.002 0.000) 0.878 5.337 ( -0.619 -0.232 0.000) 0.661 5.343 ( -0.427 -0.773 0.000) 0.883 5.359 ( 0.424 1.425 0.000) 1.487 5.360 ( -0.015 0.653 0.000) 0.653 5.385 ( -0.452 0.732 0.000) 0.861 5.392 ( 0.453 -1.113 0.000) 1.202 5.486 ( -1.938 2.765 0.000) 3.376 5.515 ( -2.225 1.356 0.000) 2.605 5.605 ( 1.737 -5.329 0.000) 5.605 5.648 ( -0.343 -5.384 0.000) 5.395 5.822 ( 0.938 1.755 0.000) 1.990 5.870 ( -1.055 0.228 0.000) 1.079 ======================= Grid point 8 (6/14) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( -16.109 7.275 0.000) 17.676 1.103 ( -17.001 5.003 0.000) 17.722 1.189 ( 11.325 -0.257 0.000) 11.328 1.282 ( 7.439 1.154 0.000) 7.528 1.432 ( 12.840 2.223 0.000) 13.031 1.492 ( -1.630 0.814 0.000) 1.822 1.609 ( -5.717 6.599 0.000) 8.731 1.621 ( 4.575 0.168 0.000) 4.578 1.660 ( -12.245 0.315 0.000) 12.249 1.711 ( 2.138 -3.022 0.000) 3.702 1.771 ( -15.602 9.518 0.000) 18.276 1.782 ( -9.046 1.871 0.000) 9.237 1.794 ( 9.689 -0.330 0.000) 9.695 1.850 ( -4.592 -1.027 0.000) 4.706 1.925 ( -10.507 5.964 0.000) 12.082 1.991 ( 3.643 -4.133 0.000) 5.509 1.998 ( 5.502 -4.417 0.000) 7.056 2.043 ( 2.147 0.683 0.000) 2.253 2.067 ( 5.187 -2.320 0.000) 5.682 2.092 ( 2.907 -3.980 0.000) 4.928 2.119 ( 1.658 -1.595 0.000) 2.301 2.131 ( 5.267 2.555 0.000) 5.854 2.155 ( 3.601 -3.244 0.000) 4.847 2.210 ( -3.178 -2.236 0.000) 3.886 2.224 ( -2.134 -2.960 0.000) 3.649 2.293 ( 4.708 -4.249 0.000) 6.341 2.327 ( -2.369 -3.677 0.000) 4.374 2.369 ( -4.598 1.483 0.000) 4.832 2.370 ( 2.197 2.324 0.000) 3.198 2.428 ( -2.246 -2.079 0.000) 3.060 2.505 ( 2.752 0.790 0.000) 2.864 2.513 ( -1.306 1.614 0.000) 2.076 2.535 ( -1.171 0.493 0.000) 1.270 2.558 ( 0.407 0.610 0.000) 0.733 2.610 ( -9.392 8.731 0.000) 12.824 2.694 ( -3.369 3.362 0.000) 4.760 2.698 ( 0.363 0.668 0.000) 0.760 2.807 ( 5.238 2.046 0.000) 5.623 2.826 ( -12.987 4.735 0.000) 13.823 2.851 ( -2.066 6.062 0.000) 6.404 2.861 ( 1.674 -5.489 0.000) 5.738 2.909 ( -2.187 5.625 0.000) 6.035 2.926 ( -0.078 2.827 0.000) 2.828 3.004 ( 4.090 -0.692 0.000) 4.148 3.037 ( -1.507 0.199 0.000) 1.521 3.051 ( 3.943 -1.914 0.000) 4.383 3.061 ( -2.763 -0.949 0.000) 2.922 3.089 ( -2.409 0.667 0.000) 2.500 3.099 ( 1.391 -2.189 0.000) 2.594 3.177 ( -4.539 -0.098 0.000) 4.540 3.186 ( -1.393 3.165 0.000) 3.458 3.197 ( 3.391 2.369 0.000) 4.136 3.224 ( 4.688 5.830 0.000) 7.481 3.249 ( 5.448 1.938 0.000) 5.782 3.255 ( -4.480 1.377 0.000) 4.687 3.265 ( 2.951 1.210 0.000) 3.189 3.266 ( 8.699 2.522 0.000) 9.057 3.333 ( -0.569 1.211 0.000) 1.338 3.346 ( -1.673 0.595 0.000) 1.776 3.400 ( 2.811 -1.163 0.000) 3.042 3.413 ( -4.076 -1.069 0.000) 4.214 3.445 ( 1.396 0.775 0.000) 1.597 3.457 ( -3.477 0.426 0.000) 3.503 3.484 ( 1.756 -0.658 0.000) 1.875 3.517 ( -1.563 3.299 0.000) 3.651 3.520 ( 3.765 0.541 0.000) 3.804 3.526 ( 0.304 0.029 0.000) 0.306 3.552 ( 2.004 -0.545 0.000) 2.077 3.576 ( 10.825 5.006 0.000) 11.926 3.592 ( 1.419 0.767 0.000) 1.613 3.594 ( 0.078 -0.475 0.000) 0.481 3.623 ( -3.475 -1.945 0.000) 3.983 3.657 ( -1.350 -1.951 0.000) 2.373 3.665 ( 2.576 0.176 0.000) 2.582 3.673 ( -0.755 -1.972 0.000) 2.112 3.688 ( 1.427 -1.282 0.000) 1.918 3.725 ( -3.102 -2.442 0.000) 3.948 3.732 ( 1.466 0.995 0.000) 1.772 3.753 ( -1.347 -6.474 0.000) 6.612 3.761 ( 4.578 -8.773 0.000) 9.896 3.787 ( -3.185 -1.062 0.000) 3.358 3.806 ( 3.547 -6.804 0.000) 7.673 3.837 ( 0.160 -1.436 0.000) 1.445 3.840 ( -0.485 -1.155 0.000) 1.253 3.855 ( -1.336 -1.704 0.000) 2.165 3.857 ( 1.082 -0.931 0.000) 1.427 3.871 ( -1.278 -0.920 0.000) 1.574 3.876 ( -1.815 -1.095 0.000) 2.120 3.884 ( 1.110 0.402 0.000) 1.181 3.917 ( 4.375 1.223 0.000) 4.543 3.931 ( 2.571 -0.389 0.000) 2.601 3.946 ( -0.649 -0.779 0.000) 1.014 3.966 ( 0.599 -0.323 0.000) 0.680 3.982 ( -1.395 -0.429 0.000) 1.459 3.986 ( -0.425 -1.540 0.000) 1.597 3.994 ( -1.995 0.542 0.000) 2.068 4.016 ( -2.012 0.129 0.000) 2.016 4.026 ( -1.710 -0.940 0.000) 1.951 4.037 ( -1.979 0.726 0.000) 2.108 4.072 ( 1.966 -0.335 0.000) 1.994 4.087 ( -3.654 -1.277 0.000) 3.871 4.099 ( -0.252 1.158 0.000) 1.185 4.116 ( 0.973 -0.810 0.000) 1.266 4.125 ( -0.824 -2.811 0.000) 2.929 4.164 ( 0.362 0.640 0.000) 0.735 4.170 ( 2.202 0.337 0.000) 2.228 4.188 ( 0.498 -3.511 0.000) 3.546 4.195 ( 0.130 -2.226 0.000) 2.230 4.220 ( -1.154 -1.957 0.000) 2.272 4.250 ( 3.064 -0.266 0.000) 3.076 4.250 ( -0.977 0.181 0.000) 0.994 4.287 ( 0.998 0.695 0.000) 1.216 4.306 ( -1.576 0.265 0.000) 1.598 4.315 ( 1.571 -0.320 0.000) 1.603 4.327 ( -0.149 -2.504 0.000) 2.509 4.341 ( 2.313 -2.211 0.000) 3.200 4.359 ( -0.164 0.176 0.000) 0.240 4.382 ( 3.477 -1.573 0.000) 3.816 4.398 ( -0.546 -3.080 0.000) 3.128 4.418 ( -1.264 -3.407 0.000) 3.634 4.420 ( -0.617 -2.557 0.000) 2.630 4.454 ( 2.731 -0.273 0.000) 2.744 4.483 ( 0.843 0.365 0.000) 0.918 4.493 ( 1.591 -3.731 0.000) 4.056 4.533 ( 1.146 -1.489 0.000) 1.880 4.537 ( -0.628 2.612 0.000) 2.686 4.550 ( -0.531 3.528 0.000) 3.568 4.579 ( -1.667 -0.196 0.000) 1.679 4.633 ( -1.440 0.612 0.000) 1.565 4.633 ( -3.308 0.837 0.000) 3.412 4.656 ( -2.143 1.763 0.000) 2.775 4.660 ( -1.413 2.268 0.000) 2.672 4.701 ( 0.216 1.892 0.000) 1.905 4.718 ( -1.082 -0.543 0.000) 1.211 4.723 ( 2.767 3.554 0.000) 4.504 4.742 ( -0.171 -1.268 0.000) 1.280 4.748 ( 1.304 -1.443 0.000) 1.945 4.760 ( 0.613 2.227 0.000) 2.310 4.771 ( -0.361 0.071 0.000) 0.368 4.775 ( 0.430 2.000 0.000) 2.046 4.793 ( -3.333 -0.509 0.000) 3.371 4.801 ( 0.484 0.939 0.000) 1.057 4.833 ( -0.737 1.266 0.000) 1.465 4.839 ( 0.007 0.878 0.000) 0.878 4.845 ( 0.332 1.383 0.000) 1.423 4.857 ( -1.746 0.487 0.000) 1.813 4.889 ( 0.201 1.720 0.000) 1.732 4.919 ( -2.059 2.868 0.000) 3.530 4.921 ( -0.175 -0.046 0.000) 0.180 4.931 ( 0.033 1.440 0.000) 1.441 4.963 ( 0.533 -1.975 0.000) 2.046 4.972 ( -0.825 -0.888 0.000) 1.212 5.002 ( 0.737 -1.653 0.000) 1.810 5.003 ( -1.564 1.048 0.000) 1.883 5.053 ( 2.688 -1.019 0.000) 2.875 5.080 ( 3.741 -1.947 0.000) 4.217 5.147 ( 3.975 0.024 0.000) 3.976 5.182 ( -0.939 -0.292 0.000) 0.983 5.231 ( -1.878 0.789 0.000) 2.036 5.243 ( 0.891 -0.231 0.000) 0.921 5.287 ( 0.501 -0.445 0.000) 0.670 5.296 ( -0.187 -0.550 0.000) 0.581 5.323 ( -0.292 0.249 0.000) 0.383 5.330 ( -0.423 0.493 0.000) 0.649 5.355 ( -0.745 0.001 0.000) 0.745 5.377 ( 1.300 1.285 0.000) 1.828 5.380 ( 0.042 -0.359 0.000) 0.361 5.394 ( -0.273 -0.764 0.000) 0.811 5.487 ( 2.436 3.034 0.000) 3.891 5.489 ( 0.111 1.967 0.000) 1.970 5.625 ( -1.765 -5.010 0.000) 5.312 5.633 ( 1.002 -6.228 0.000) 6.308 5.833 ( -2.175 1.752 0.000) 2.793 5.836 ( 0.697 1.785 0.000) 1.916 ======================= Grid point 12 (7/14) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 8.588 6.036 0.000) 10.497 1.136 ( 1.203 9.602 0.000) 9.677 1.292 ( 8.504 3.727 0.000) 9.285 1.388 ( 5.009 3.432 0.000) 6.072 1.502 ( -3.569 2.253 0.000) 4.221 1.558 ( 4.477 1.625 0.000) 4.763 1.566 ( -9.502 2.442 0.000) 9.810 1.569 ( 2.666 -6.417 0.000) 6.949 1.699 ( 2.777 4.668 0.000) 5.432 1.719 ( 4.589 -2.641 0.000) 5.295 1.733 ( 1.032 -0.208 0.000) 1.052 1.809 ( -9.287 -5.840 0.000) 10.970 1.809 ( -2.725 1.962 0.000) 3.358 1.851 ( 1.975 -5.294 0.000) 5.650 1.932 ( 0.379 -6.329 0.000) 6.341 1.958 ( -2.723 -1.254 0.000) 2.998 1.996 ( -9.395 -0.878 0.000) 9.436 2.025 ( -2.006 -3.238 0.000) 3.809 2.070 ( 5.301 3.317 0.000) 6.254 2.080 ( 5.499 -0.292 0.000) 5.507 2.086 ( -0.710 5.512 0.000) 5.558 2.133 ( -2.738 1.370 0.000) 3.062 2.160 ( 5.127 9.387 0.000) 10.696 2.187 ( 1.319 0.950 0.000) 1.625 2.191 ( -0.986 2.038 0.000) 2.264 2.292 ( 4.876 -3.863 0.000) 6.221 2.362 ( -4.627 -1.289 0.000) 4.803 2.365 ( 8.723 5.530 0.000) 10.329 2.413 ( 1.971 -1.239 0.000) 2.328 2.421 ( 2.122 -4.473 0.000) 4.951 2.451 ( -2.351 -0.975 0.000) 2.545 2.491 ( -3.335 -4.956 0.000) 5.973 2.520 ( -5.516 -3.980 0.000) 6.802 2.554 ( -4.034 -2.885 0.000) 4.959 2.571 ( 1.365 1.760 0.000) 2.227 2.626 ( -8.178 -3.858 0.000) 9.042 2.752 ( 2.318 4.737 0.000) 5.274 2.881 ( -0.927 1.359 0.000) 1.645 2.918 ( 2.548 -5.406 0.000) 5.977 2.919 ( -2.240 1.809 0.000) 2.879 2.972 ( 0.840 6.207 0.000) 6.264 2.991 ( 4.860 2.324 0.000) 5.387 3.021 ( 8.355 2.601 0.000) 8.750 3.031 ( 3.725 2.121 0.000) 4.286 3.057 ( -0.952 1.023 0.000) 1.398 3.068 ( 1.037 0.376 0.000) 1.103 3.074 ( 3.341 2.587 0.000) 4.226 3.096 ( 2.456 -0.629 0.000) 2.535 3.126 ( 4.438 2.828 0.000) 5.262 3.193 ( -1.019 -1.483 0.000) 1.799 3.212 ( 1.582 0.705 0.000) 1.732 3.226 ( 1.759 2.652 0.000) 3.182 3.251 ( -2.299 4.623 0.000) 5.163 3.261 ( -0.866 5.705 0.000) 5.770 3.271 ( 2.197 1.930 0.000) 2.925 3.295 ( -1.064 -1.191 0.000) 1.597 3.320 ( 5.959 0.847 0.000) 6.019 3.356 ( 1.354 0.055 0.000) 1.355 3.367 ( 1.699 2.748 0.000) 3.231 3.389 ( 1.446 0.827 0.000) 1.666 3.402 ( -5.147 -0.712 0.000) 5.196 3.442 ( -4.191 -4.575 0.000) 6.204 3.461 ( 0.045 3.843 0.000) 3.843 3.481 ( 2.059 -3.349 0.000) 3.932 3.495 ( -1.132 -3.590 0.000) 3.764 3.506 ( -5.096 -0.710 0.000) 5.145 3.511 ( 1.656 0.772 0.000) 1.828 3.549 ( -0.527 -2.063 0.000) 2.129 3.566 ( -0.246 2.262 0.000) 2.276 3.582 ( -0.860 -0.988 0.000) 1.310 3.583 ( -5.207 5.451 0.000) 7.538 3.621 ( 0.503 2.084 0.000) 2.143 3.628 ( 1.385 2.210 0.000) 2.608 3.636 ( 1.098 -0.899 0.000) 1.420 3.658 ( -1.419 -1.276 0.000) 1.908 3.668 ( 1.249 -3.391 0.000) 3.614 3.690 ( -0.132 0.589 0.000) 0.604 3.696 ( 2.046 -2.395 0.000) 3.151 3.738 ( -1.623 0.240 0.000) 1.640 3.739 ( 1.014 1.601 0.000) 1.895 3.753 ( -3.060 -0.400 0.000) 3.086 3.759 ( 1.213 -9.342 0.000) 9.421 3.770 ( 0.879 -1.098 0.000) 1.407 3.815 ( 1.543 -0.103 0.000) 1.546 3.827 ( -2.850 -1.302 0.000) 3.133 3.841 ( 0.168 -0.345 0.000) 0.384 3.850 ( -3.347 0.914 0.000) 3.470 3.852 ( -1.856 -0.422 0.000) 1.903 3.871 ( 1.525 -1.230 0.000) 1.959 3.887 ( -3.983 -4.697 0.000) 6.158 3.931 ( 0.497 1.118 0.000) 1.224 3.936 ( 0.475 1.322 0.000) 1.405 3.938 ( -2.012 0.103 0.000) 2.014 3.949 ( -1.694 -4.180 0.000) 4.510 3.972 ( 0.709 -1.012 0.000) 1.236 3.980 ( -2.432 -1.692 0.000) 2.963 4.021 ( -3.176 -4.578 0.000) 5.572 4.023 ( -4.355 -4.600 0.000) 6.335 4.036 ( 0.026 0.747 0.000) 0.747 4.053 ( -0.525 -0.659 0.000) 0.842 4.079 ( 0.882 2.315 0.000) 2.477 4.082 ( 0.600 -0.181 0.000) 0.627 4.129 ( 2.403 2.648 0.000) 3.576 4.149 ( 0.022 0.971 0.000) 0.972 4.152 ( 2.655 0.668 0.000) 2.738 4.158 ( 2.980 -0.073 0.000) 2.981 4.177 ( -0.013 1.681 0.000) 1.682 4.213 ( 1.493 -1.594 0.000) 2.184 4.220 ( -0.317 1.430 0.000) 1.464 4.229 ( -2.552 0.035 0.000) 2.552 4.249 ( -4.633 -2.511 0.000) 5.269 4.252 ( 0.814 1.769 0.000) 1.947 4.260 ( 0.390 1.203 0.000) 1.265 4.271 ( -1.890 -1.302 0.000) 2.295 4.299 ( -0.297 -0.262 0.000) 0.396 4.316 ( -1.520 -0.735 0.000) 1.688 4.332 ( -2.747 -0.028 0.000) 2.747 4.333 ( -2.157 -2.221 0.000) 3.096 4.350 ( 1.932 -4.816 0.000) 5.189 4.371 ( 1.570 -1.748 0.000) 2.350 4.373 ( -2.182 0.530 0.000) 2.246 4.383 ( -4.684 -2.015 0.000) 5.099 4.479 ( 0.654 -2.662 0.000) 2.741 4.480 ( -0.952 0.539 0.000) 1.094 4.518 ( 0.943 -2.254 0.000) 2.443 4.520 ( -3.932 0.081 0.000) 3.933 4.599 ( -2.229 1.500 0.000) 2.687 4.603 ( 1.714 -1.167 0.000) 2.073 4.650 ( 2.829 0.536 0.000) 2.880 4.662 ( -0.083 1.410 0.000) 1.412 4.679 ( 0.480 -0.218 0.000) 0.527 4.686 ( 0.256 0.189 0.000) 0.318 4.706 ( -0.430 0.365 0.000) 0.564 4.712 ( 0.421 0.299 0.000) 0.516 4.724 ( 1.698 1.851 0.000) 2.512 4.745 ( 0.470 0.902 0.000) 1.017 4.758 ( 0.002 0.074 0.000) 0.074 4.770 ( -0.267 -0.835 0.000) 0.877 4.782 ( -0.282 1.930 0.000) 1.951 4.790 ( 1.038 0.031 0.000) 1.039 4.824 ( 0.121 1.677 0.000) 1.681 4.840 ( 3.296 -0.329 0.000) 3.313 4.852 ( 0.633 1.842 0.000) 1.948 4.857 ( 0.686 1.013 0.000) 1.223 4.878 ( 1.026 -0.648 0.000) 1.214 4.887 ( 0.355 0.527 0.000) 0.635 4.898 ( 0.142 -0.530 0.000) 0.549 4.906 ( -0.621 1.343 0.000) 1.479 4.912 ( -1.427 -0.387 0.000) 1.478 4.949 ( 0.715 -0.477 0.000) 0.860 4.950 ( 0.162 0.474 0.000) 0.501 4.959 ( -2.877 -1.424 0.000) 3.210 4.986 ( 1.614 0.895 0.000) 1.846 5.016 ( -0.231 -0.956 0.000) 0.984 5.062 ( 1.269 1.539 0.000) 1.994 5.073 ( 0.727 0.232 0.000) 0.764 5.149 ( -1.967 0.831 0.000) 2.136 5.152 ( 0.032 -2.363 0.000) 2.363 5.240 ( 0.253 0.969 0.000) 1.001 5.247 ( 0.298 -0.292 0.000) 0.417 5.293 ( 0.530 1.011 0.000) 1.142 5.299 ( 0.542 0.564 0.000) 0.782 5.326 ( -0.190 -0.142 0.000) 0.237 5.327 ( 0.006 -0.740 0.000) 0.740 5.381 ( 0.635 -0.052 0.000) 0.637 5.383 ( -0.057 0.383 0.000) 0.388 5.389 ( 1.299 1.201 0.000) 1.769 5.399 ( 0.212 0.597 0.000) 0.634 5.519 ( 0.924 -2.220 0.000) 2.404 5.525 ( -1.711 -0.226 0.000) 1.726 5.538 ( -2.492 1.667 0.000) 2.998 5.548 ( 0.012 -2.943 0.000) 2.943 5.846 ( 0.024 0.675 0.000) 0.676 5.854 ( 0.046 -0.896 0.000) 0.897 ======================= Grid point 25 (8/14) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 0.000 -0.000 22.354) 22.354 0.447 ( 0.000 -0.000 22.354) 22.354 0.851 ( 0.000 0.000 42.704) 42.704 0.872 ( 0.000 0.000 -20.638) 20.638 0.872 ( 0.000 -0.000 -20.638) 20.638 1.526 ( -0.000 0.000 8.735) 8.735 1.526 ( 0.000 -0.000 8.735) 8.735 1.667 ( -0.000 0.000 -39.435) 39.435 1.671 ( 0.000 0.000 5.119) 5.119 1.671 ( 0.000 0.000 5.119) 5.119 1.776 ( 0.000 -0.000 -5.659) 5.659 1.776 ( 0.000 0.000 -5.659) 5.659 1.808 ( 0.000 -0.000 0.406) 0.406 1.819 ( 0.000 0.000 -1.121) 1.121 1.962 ( 0.000 0.000 -3.415) 3.415 1.962 ( 0.000 -0.000 -3.415) 3.415 2.056 ( 0.000 0.000 2.655) 2.655 2.056 ( 0.000 -0.000 2.655) 2.655 2.063 ( 0.000 0.000 2.685) 2.685 2.090 ( 0.000 -0.000 3.371) 3.371 2.091 ( 0.000 0.000 3.483) 3.483 2.154 ( -0.000 0.000 -4.575) 4.575 2.167 ( 0.000 0.000 -1.613) 1.613 2.167 ( 0.000 0.000 -1.613) 1.613 2.174 ( 0.000 0.000 -4.250) 4.250 2.207 ( 0.000 0.000 -5.612) 5.612 2.402 ( -0.000 0.000 5.369) 5.369 2.439 ( 0.000 0.000 2.693) 2.693 2.484 ( 0.000 -0.000 -0.720) 0.720 2.484 ( -0.000 0.000 -0.720) 0.720 2.490 ( 0.000 -0.000 -0.974) 0.974 2.498 ( 0.000 0.000 -2.426) 2.426 2.545 ( 0.000 0.000 0.386) 0.386 2.545 ( 0.000 0.000 0.386) 0.386 2.635 ( 0.000 0.000 1.331) 1.331 2.635 ( 0.000 0.000 1.331) 1.331 2.655 ( 0.000 0.000 1.797) 1.797 2.676 ( 0.000 -0.000 -1.384) 1.384 2.712 ( 0.000 0.000 0.008) 0.008 2.712 ( 0.000 0.000 0.008) 0.008 2.749 ( -0.000 0.000 0.470) 0.470 2.763 ( 0.000 0.000 -0.048) 0.048 2.830 ( 0.000 0.000 -0.947) 0.947 2.830 ( 0.000 -0.000 -0.947) 0.947 2.899 ( 0.000 0.000 0.806) 0.806 2.899 ( 0.000 -0.000 0.806) 0.806 2.937 ( 0.000 0.000 2.570) 2.570 2.952 ( 0.000 0.000 -0.204) 0.204 3.111 ( 0.000 -0.000 0.897) 0.897 3.122 ( 0.000 0.000 3.889) 3.889 3.207 ( -0.000 0.000 22.184) 22.184 3.245 ( 0.000 0.000 -0.731) 0.731 3.245 ( 0.000 0.000 -0.731) 0.731 3.338 ( 0.000 0.000 2.829) 2.829 3.394 ( 0.000 -0.000 -0.318) 0.318 3.394 ( -0.000 0.000 -0.318) 0.318 3.400 ( 0.000 0.000 -1.937) 1.937 3.414 ( 0.000 0.000 2.665) 2.665 3.419 ( 0.000 0.000 1.180) 1.180 3.419 ( 0.000 0.000 1.180) 1.180 3.465 ( 0.000 0.000 -0.685) 0.685 3.484 ( -0.000 0.000 -4.521) 4.521 3.484 ( 0.000 0.000 -4.521) 4.521 3.485 ( 0.000 -0.000 -1.370) 1.370 3.509 ( 0.000 0.000 -1.904) 1.904 3.538 ( 0.000 0.000 3.696) 3.696 3.586 ( -0.000 -0.000 -6.266) 6.266 3.638 ( -0.000 0.000 0.345) 0.345 3.638 ( 0.000 0.000 0.345) 0.345 3.669 ( -0.000 0.000 0.683) 0.683 3.676 ( 0.000 0.000 1.329) 1.329 3.676 ( 0.000 0.000 1.329) 1.329 3.678 ( 0.000 -0.000 -2.889) 2.889 3.711 ( 0.000 0.000 -2.103) 2.103 3.735 ( 0.000 0.000 -0.812) 0.812 3.754 ( -0.000 0.000 -6.366) 6.366 3.775 ( 0.000 0.000 3.266) 3.266 3.775 ( -0.000 0.000 3.266) 3.266 3.801 ( 0.000 0.000 1.416) 1.416 3.825 ( 0.000 0.000 -0.971) 0.971 3.825 ( 0.000 0.000 -0.971) 0.971 3.830 ( -0.000 0.000 -4.149) 4.149 3.861 ( 0.000 0.000 1.849) 1.849 3.861 ( 0.000 0.000 1.849) 1.849 3.875 ( 0.000 0.000 -2.393) 2.393 3.882 ( 0.000 0.000 0.508) 0.508 3.882 ( 0.000 0.000 0.508) 0.508 3.894 ( -0.000 0.000 -2.013) 2.013 3.923 ( 0.000 0.000 1.955) 1.955 3.935 ( 0.000 0.000 -1.386) 1.386 3.961 ( 0.000 0.000 -2.004) 2.004 3.961 ( 0.000 0.000 -2.004) 2.004 3.978 ( -0.000 0.000 -0.408) 0.408 3.989 ( 0.000 -0.000 0.939) 0.939 3.989 ( 0.000 0.000 0.939) 0.939 4.009 ( 0.000 0.000 -2.098) 2.098 4.038 ( 0.000 -0.000 2.881) 2.881 4.079 ( 0.000 0.000 -0.930) 0.930 4.079 ( 0.000 -0.000 -0.930) 0.930 4.113 ( 0.000 0.000 -2.444) 2.444 4.154 ( 0.000 0.000 1.447) 1.447 4.157 ( 0.000 0.000 1.230) 1.230 4.157 ( 0.000 0.000 1.230) 1.230 4.171 ( 0.000 0.000 -0.740) 0.740 4.171 ( 0.000 0.000 -0.228) 0.228 4.171 ( 0.000 0.000 -0.617) 0.617 4.200 ( 0.000 0.000 1.082) 1.082 4.228 ( 0.000 0.000 0.595) 0.595 4.230 ( 0.000 0.000 -2.348) 2.348 4.230 ( 0.000 0.000 -2.348) 2.348 4.231 ( 0.000 0.000 0.598) 0.598 4.256 ( 0.000 0.000 -3.290) 3.290 4.295 ( 0.000 0.000 -0.224) 0.224 4.295 ( 0.000 0.000 -0.224) 0.224 4.310 ( 0.000 0.000 0.760) 0.760 4.335 ( 0.000 0.000 -1.140) 1.140 4.354 ( 0.000 0.000 0.662) 0.662 4.354 ( 0.000 0.000 0.662) 0.662 4.392 ( 0.000 0.000 -0.154) 0.154 4.392 ( 0.000 0.000 -0.154) 0.154 4.395 ( -0.000 0.000 0.641) 0.641 4.412 ( 0.000 0.000 -1.181) 1.181 4.442 ( 0.000 0.000 0.948) 0.948 4.442 ( 0.000 0.000 0.948) 0.948 4.476 ( 0.000 -0.000 2.195) 2.195 4.515 ( 0.000 0.000 -2.032) 2.032 4.540 ( 0.000 0.000 2.593) 2.593 4.547 ( 0.000 -0.000 -0.050) 0.050 4.547 ( 0.000 0.000 -0.050) 0.050 4.600 ( 0.000 0.000 -2.445) 2.445 4.605 ( -0.000 0.000 1.802) 1.802 4.605 ( 0.000 0.000 1.802) 1.802 4.614 ( 0.000 0.000 2.589) 2.589 4.644 ( -0.000 0.000 -1.547) 1.547 4.644 ( 0.000 0.000 -1.547) 1.547 4.645 ( 0.000 0.000 1.038) 1.038 4.724 ( 0.000 0.000 -0.291) 0.291 4.758 ( 0.000 0.000 -0.207) 0.207 4.758 ( 0.000 -0.000 -0.207) 0.207 4.766 ( 0.000 0.000 0.239) 0.239 4.783 ( 0.000 0.000 0.123) 0.123 4.785 ( 0.000 0.000 -2.008) 2.008 4.818 ( 0.000 -0.000 -1.544) 1.544 4.818 ( 0.000 0.000 -1.544) 1.544 4.860 ( 0.000 0.000 0.139) 0.139 4.860 ( -0.000 0.000 0.139) 0.139 4.869 ( 0.000 0.000 1.390) 1.390 4.888 ( 0.000 0.000 0.809) 0.809 4.950 ( 0.000 0.000 1.287) 1.287 4.950 ( -0.000 0.000 1.287) 1.287 4.993 ( 0.000 -0.000 4.460) 4.460 4.997 ( -0.000 -0.000 0.032) 0.032 4.997 ( 0.000 0.000 0.032) 0.032 5.000 ( 0.000 0.000 8.085) 8.085 5.081 ( 0.000 0.000 -2.603) 2.603 5.159 ( 0.000 -0.000 3.241) 3.241 5.182 ( 0.000 0.000 -4.694) 4.694 5.240 ( 0.000 0.000 -5.790) 5.790 5.304 ( 0.000 -0.000 3.367) 3.367 5.313 ( 0.000 0.000 0.062) 0.062 5.313 ( -0.000 0.000 0.062) 0.062 5.339 ( 0.000 -0.000 -0.401) 0.401 5.339 ( 0.000 0.000 -0.401) 0.401 5.361 ( -0.000 0.000 -0.336) 0.336 5.371 ( 0.000 0.000 0.259) 0.259 5.406 ( 0.000 0.000 -4.512) 4.512 5.475 ( 0.000 0.000 -0.819) 0.819 5.475 ( -0.000 0.000 -0.819) 0.819 5.534 ( 0.000 0.000 0.865) 0.865 5.534 ( 0.000 0.000 0.865) 0.865 5.564 ( 0.000 0.000 -0.175) 0.175 5.566 ( 0.000 0.000 -0.836) 0.836 5.891 ( -0.000 0.000 5.715) 5.715 5.986 ( 0.000 0.000 -3.475) 3.475 ======================= Grid point 26 (9/14) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 14.923 -7.534 15.268) 22.640 0.644 ( 13.352 3.167 17.397) 22.157 0.976 ( 8.928 -5.786 -17.808) 20.744 1.024 ( 11.476 3.953 -18.797) 22.375 1.189 ( 26.821 1.848 27.131) 38.195 1.529 ( -4.304 -1.736 1.488) 4.874 1.578 ( -1.057 -4.772 4.336) 6.534 1.637 ( -6.183 2.491 1.617) 6.859 1.654 ( -0.368 2.750 1.127) 2.995 1.717 ( -0.040 -2.150 2.265) 3.123 1.787 ( -2.707 1.327 -0.245) 3.025 1.808 ( -3.159 3.545 1.852) 5.097 1.825 ( 3.519 2.309 -11.891) 12.614 1.866 ( 5.524 -0.687 -13.658) 14.749 1.912 ( 2.455 -4.448 -6.005) 7.866 1.961 ( -0.825 -0.632 2.432) 2.645 2.024 ( -2.135 -3.394 -1.764) 4.380 2.032 ( 7.052 4.285 -6.124) 10.276 2.067 ( 0.693 2.663 -0.012) 2.752 2.081 ( 0.082 -1.246 -1.034) 1.621 2.132 ( 3.545 0.992 1.762) 4.081 2.147 ( 0.174 -0.635 0.313) 0.729 2.187 ( 1.495 -0.435 -0.350) 1.595 2.214 ( 2.439 2.625 -1.899) 4.055 2.237 ( 1.465 -3.256 1.730) 3.968 2.266 ( 0.666 -3.038 -2.438) 3.952 2.309 ( -8.208 0.566 0.578) 8.248 2.356 ( -2.326 -0.786 1.369) 2.811 2.381 ( -5.710 4.077 -2.512) 7.453 2.414 ( -5.486 -2.612 0.464) 6.094 2.450 ( -0.683 -0.356 -0.269) 0.815 2.471 ( -2.600 -2.461 0.639) 3.636 2.527 ( -0.661 4.506 3.370) 5.665 2.558 ( -3.225 6.508 1.104) 7.347 2.593 ( -0.418 2.535 -0.579) 2.634 2.643 ( -0.711 1.457 1.733) 2.373 2.650 ( 1.886 4.489 0.421) 4.888 2.687 ( 2.993 0.894 -3.314) 4.554 2.729 ( 2.184 0.105 -0.744) 2.310 2.752 ( 5.700 -6.812 -1.696) 9.043 2.825 ( 3.551 -3.067 2.378) 5.260 2.850 ( 5.938 -3.745 1.062) 7.100 2.890 ( 4.623 -0.185 -1.660) 4.915 2.919 ( 5.536 -2.277 0.830) 6.043 2.967 ( 4.174 1.208 0.772) 4.413 2.977 ( 3.093 -2.296 0.288) 3.863 3.006 ( 4.592 -0.463 -0.123) 4.617 3.070 ( 4.892 1.749 -0.403) 5.210 3.115 ( -1.491 -2.682 6.955) 7.602 3.155 ( 0.478 0.220 1.987) 2.056 3.178 ( 1.929 2.369 0.574) 3.108 3.239 ( 0.798 1.560 -0.836) 1.941 3.243 ( -7.609 -0.571 -0.442) 7.643 3.281 ( -1.464 -1.038 9.598) 9.764 3.321 ( -3.443 0.048 2.321) 4.153 3.344 ( -4.102 -0.090 0.179) 4.107 3.357 ( -1.897 1.999 -0.231) 2.766 3.386 ( -2.661 -0.996 0.992) 3.009 3.396 ( -1.379 1.835 0.533) 2.357 3.419 ( -3.228 -1.678 1.023) 3.779 3.434 ( -1.975 -0.252 0.691) 2.108 3.471 ( -0.282 0.063 -1.746) 1.770 3.482 ( 1.250 -0.315 -1.356) 1.871 3.515 ( 0.113 0.358 -1.428) 1.476 3.522 ( -0.613 0.504 -0.308) 0.851 3.548 ( -1.954 1.235 0.774) 2.438 3.576 ( -1.250 -0.557 -0.132) 1.375 3.593 ( -3.218 -1.506 1.166) 3.740 3.624 ( -2.411 -2.058 -0.918) 3.300 3.640 ( -3.458 1.554 -0.079) 3.792 3.654 ( -0.231 -1.052 -3.011) 3.197 3.671 ( -0.133 -0.622 -0.056) 0.638 3.675 ( -2.526 0.832 -0.374) 2.685 3.684 ( -2.208 1.803 1.115) 3.061 3.692 ( -2.094 0.771 0.405) 2.268 3.724 ( -1.199 -0.429 -0.039) 1.274 3.751 ( -1.750 0.400 -4.657) 4.991 3.762 ( -1.012 -0.102 -1.681) 1.965 3.771 ( 0.497 -1.733 -2.946) 3.454 3.789 ( -1.737 -2.360 -0.930) 3.074 3.809 ( -2.528 1.381 -0.403) 2.909 3.823 ( -1.726 -2.242 0.240) 2.840 3.828 ( -2.971 0.927 -0.518) 3.155 3.850 ( -0.812 -1.066 -0.204) 1.355 3.865 ( -0.643 -0.734 -0.266) 1.011 3.868 ( -0.868 -1.837 -2.411) 3.153 3.886 ( 2.187 2.838 1.772) 3.998 3.895 ( 0.150 0.876 -0.684) 1.122 3.914 ( 0.552 0.103 0.947) 1.101 3.922 ( -1.610 -0.193 1.613) 2.287 3.929 ( -2.690 -2.169 -0.171) 3.460 3.951 ( 0.466 0.361 2.004) 2.089 3.970 ( 0.574 3.389 0.359) 3.456 3.984 ( -1.049 0.107 -1.083) 1.512 3.990 ( 1.636 1.697 -0.304) 2.377 4.016 ( -2.591 0.187 -1.966) 3.258 4.019 ( 1.136 -2.521 -1.010) 2.944 4.030 ( 1.828 3.069 -2.370) 4.287 4.062 ( 1.293 1.180 -3.289) 3.726 4.091 ( 1.803 0.323 1.044) 2.108 4.124 ( -1.526 -0.441 1.621) 2.270 4.130 ( -0.181 0.858 -0.752) 1.155 4.135 ( 0.269 -3.573 2.436) 4.333 4.165 ( -0.887 -2.304 -0.702) 2.567 4.171 ( 0.310 0.016 0.502) 0.590 4.193 ( -1.095 0.042 0.366) 1.155 4.197 ( 0.182 -0.630 -2.072) 2.173 4.215 ( -1.903 -0.992 -0.172) 2.153 4.223 ( -2.449 1.141 0.307) 2.719 4.260 ( -1.032 -0.621 -0.321) 1.246 4.281 ( -0.002 2.427 0.152) 2.432 4.284 ( 0.030 0.055 -1.062) 1.064 4.304 ( -0.412 0.060 -0.744) 0.853 4.316 ( 0.643 0.992 0.440) 1.262 4.333 ( 2.701 -0.877 -0.566) 2.896 4.348 ( 2.048 2.778 1.034) 3.603 4.369 ( 1.406 0.289 -0.732) 1.612 4.382 ( 0.040 0.278 -0.808) 0.856 4.404 ( 1.371 0.838 1.985) 2.554 4.416 ( 1.931 -0.510 -0.004) 1.998 4.421 ( 1.866 -0.451 -0.113) 1.923 4.459 ( 2.229 -2.282 0.407) 3.216 4.460 ( 2.272 -1.476 -0.141) 2.713 4.481 ( 0.500 0.063 -0.860) 0.996 4.507 ( -0.779 0.883 1.994) 2.316 4.540 ( -1.920 0.038 -0.783) 2.074 4.544 ( 1.233 -0.670 1.043) 1.748 4.560 ( 2.068 0.837 2.061) 3.038 4.588 ( 0.710 0.957 0.515) 1.298 4.595 ( 2.202 -0.439 -0.337) 2.271 4.613 ( 2.264 -1.455 0.530) 2.743 4.626 ( 0.806 -0.857 -0.576) 1.310 4.636 ( 2.586 1.671 1.263) 3.328 4.649 ( 1.793 -1.907 -0.530) 2.671 4.653 ( 3.895 0.787 -0.192) 3.978 4.675 ( 0.631 0.206 -2.023) 2.129 4.739 ( -0.798 -0.091 -0.543) 0.970 4.748 ( -1.109 -0.739 0.716) 1.513 4.755 ( 1.098 1.009 0.601) 1.608 4.764 ( -0.806 -0.769 -0.754) 1.345 4.775 ( 1.112 -0.245 -0.367) 1.197 4.793 ( 0.672 0.552 -0.466) 0.986 4.808 ( 0.056 0.683 -1.875) 1.996 4.821 ( -0.111 -1.242 -0.873) 1.522 4.841 ( -0.924 0.259 0.756) 1.222 4.858 ( -0.409 0.113 -0.383) 0.571 4.890 ( -0.077 0.401 0.820) 0.916 4.916 ( -0.159 -0.174 1.562) 1.580 4.925 ( 0.211 -1.413 1.928) 2.399 4.961 ( -0.986 -0.720 -0.406) 1.287 4.972 ( 0.084 0.748 2.434) 2.548 4.985 ( 0.294 1.323 1.673) 2.153 4.996 ( 0.105 0.337 3.833) 3.850 5.024 ( 0.905 0.003 1.490) 1.743 5.085 ( 0.295 -0.479 -2.396) 2.461 5.149 ( -3.421 0.154 -5.519) 6.495 5.174 ( 0.404 -0.007 2.523) 2.555 5.227 ( -0.856 -0.241 -2.264) 2.432 5.256 ( -4.707 -0.084 1.920) 5.084 5.282 ( -2.362 -0.522 -0.383) 2.449 5.304 ( -1.297 0.003 0.849) 1.550 5.321 ( -0.736 -0.208 0.851) 1.145 5.338 ( 0.120 0.300 -0.110) 0.342 5.351 ( -1.224 0.945 0.580) 1.651 5.358 ( -2.652 1.182 -0.757) 3.000 5.366 ( -0.277 -0.892 -0.738) 1.191 5.394 ( 0.028 -0.273 -1.443) 1.469 5.445 ( -2.353 -4.256 -0.382) 4.878 5.492 ( -1.999 -0.578 1.168) 2.386 5.504 ( -1.972 5.009 0.945) 5.465 5.618 ( 3.159 2.688 -1.609) 4.449 5.655 ( 2.916 -1.881 -2.836) 4.482 5.837 ( -3.344 -4.853 2.481) 6.394 5.889 ( -2.679 5.506 2.440) 6.592 ======================= Grid point 27 (10/14) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 15.757 1.190 10.418) 18.927 0.996 ( 17.439 -9.078 8.480) 21.411 1.201 ( 6.625 -4.007 -9.777) 12.471 1.239 ( 7.881 -2.577 -13.637) 15.960 1.329 ( -12.209 3.215 3.223) 13.030 1.401 ( -9.664 4.254 1.177) 10.624 1.429 ( -7.273 0.121 -4.623) 8.619 1.530 ( -11.378 3.506 -5.628) 13.169 1.659 ( -1.875 -1.316 -1.312) 2.640 1.711 ( -3.746 0.973 -1.681) 4.220 1.800 ( 7.252 -3.178 6.595) 10.304 1.817 ( 18.028 2.367 9.832) 20.671 1.907 ( 1.272 -1.089 1.705) 2.390 1.935 ( 4.308 -1.906 2.717) 5.438 2.028 ( 4.058 -5.733 -1.942) 7.288 2.029 ( 6.570 -0.517 8.177) 10.502 2.045 ( 0.721 -0.950 0.125) 1.199 2.060 ( -7.799 6.042 4.650) 10.907 2.095 ( 0.596 -1.589 2.265) 2.830 2.112 ( -1.634 -0.239 1.589) 2.291 2.148 ( 0.610 -0.999 -1.038) 1.565 2.157 ( -0.450 -1.081 2.915) 3.141 2.193 ( -4.607 7.403 -4.437) 9.783 2.228 ( 0.949 0.515 2.489) 2.713 2.259 ( 2.549 0.198 -1.326) 2.880 2.281 ( 4.029 1.123 -4.604) 6.220 2.300 ( 1.533 2.715 0.518) 3.160 2.325 ( -0.775 -0.416 -3.559) 3.666 2.374 ( 10.060 -2.002 -9.228) 13.798 2.415 ( 5.251 2.941 -1.497) 6.202 2.434 ( -0.510 -4.134 -0.064) 4.166 2.462 ( 3.035 3.565 -1.135) 4.818 2.489 ( 1.094 0.737 -1.827) 2.253 2.549 ( 1.551 1.030 -0.814) 2.032 2.581 ( -3.838 1.259 1.469) 4.298 2.585 ( -2.002 6.863 -1.059) 7.227 2.692 ( -1.076 -2.181 -2.811) 3.717 2.726 ( -4.636 -2.508 1.158) 5.397 2.742 ( -8.866 0.625 -1.887) 9.086 2.817 ( 3.640 2.333 -0.614) 4.367 2.859 ( 0.115 -5.759 -1.252) 5.895 2.903 ( -12.557 -3.043 -6.921) 14.658 2.934 ( 1.504 2.026 1.599) 2.987 2.991 ( 0.500 -3.687 0.423) 3.745 3.010 ( 6.455 -3.488 -0.817) 7.382 3.022 ( 2.768 1.667 1.601) 3.607 3.044 ( 5.251 0.179 -1.601) 5.492 3.071 ( 1.694 -1.781 -0.401) 2.490 3.096 ( 0.523 2.030 -1.214) 2.422 3.113 ( 1.793 -0.674 -0.212) 1.927 3.157 ( -5.026 -1.031 4.469) 6.804 3.192 ( -3.984 -1.667 1.745) 4.658 3.207 ( -4.715 1.478 1.489) 5.161 3.229 ( 0.992 0.740 1.011) 1.598 3.238 ( -3.607 -0.369 -1.693) 4.001 3.289 ( -4.175 -2.229 1.003) 4.838 3.338 ( -0.940 -0.199 7.550) 7.611 3.346 ( 1.222 0.331 4.152) 4.341 3.374 ( 1.400 2.049 1.786) 3.057 3.400 ( -3.173 1.468 -0.878) 3.604 3.424 ( 0.546 -0.885 1.282) 1.651 3.447 ( -0.987 0.051 -0.606) 1.159 3.455 ( -3.406 1.367 -1.189) 3.858 3.472 ( -2.421 1.477 -0.132) 2.839 3.494 ( 2.012 -0.138 -0.032) 2.017 3.517 ( -0.127 -0.480 0.451) 0.671 3.547 ( 2.435 0.638 -0.640) 2.597 3.558 ( -2.478 0.780 0.853) 2.734 3.575 ( -1.968 -1.976 0.462) 2.827 3.601 ( 0.320 0.404 -1.201) 1.307 3.624 ( -2.278 1.074 1.942) 3.180 3.631 ( -1.719 -2.419 1.666) 3.403 3.649 ( -1.342 -1.687 0.956) 2.359 3.663 ( 0.771 0.209 3.697) 3.782 3.687 ( 0.085 1.578 -0.173) 1.590 3.706 ( -1.768 -1.330 -0.278) 2.230 3.721 ( 1.625 0.763 -3.833) 4.232 3.734 ( -0.258 -0.338 -0.250) 0.493 3.768 ( 0.321 0.682 -0.004) 0.754 3.781 ( 0.128 -0.865 -1.420) 1.668 3.785 ( -0.137 1.338 -0.670) 1.503 3.811 ( -0.918 -1.873 -3.191) 3.811 3.828 ( 1.023 -2.054 -1.863) 2.956 3.842 ( 0.102 -1.939 -1.107) 2.235 3.858 ( -0.572 1.144 -1.152) 1.721 3.866 ( -0.889 1.238 -1.805) 2.362 3.875 ( 0.094 -0.039 -0.109) 0.149 3.888 ( 0.085 -1.761 -0.991) 2.022 3.927 ( 1.228 1.512 -1.434) 2.419 3.938 ( 2.158 0.158 1.420) 2.588 3.946 ( 0.847 -0.577 0.938) 1.389 3.973 ( 0.917 -0.072 0.436) 1.018 3.981 ( 0.457 -2.230 -0.198) 2.285 3.986 ( -0.169 1.616 0.202) 1.637 3.994 ( 1.548 0.465 -0.310) 1.646 4.036 ( 0.641 2.790 -0.007) 2.862 4.054 ( -1.193 -0.412 -0.725) 1.456 4.069 ( -1.211 0.146 0.020) 1.219 4.071 ( -0.812 -0.782 0.347) 1.180 4.081 ( -0.504 2.153 1.263) 2.546 4.089 ( 1.956 2.587 0.236) 3.252 4.122 ( -0.411 -1.803 1.716) 2.523 4.138 ( -0.235 0.923 0.209) 0.975 4.145 ( -0.400 0.839 -0.654) 1.137 4.162 ( -0.565 -1.064 0.926) 1.520 4.171 ( -0.604 -2.469 -1.007) 2.734 4.201 ( 0.496 0.866 -0.135) 1.007 4.219 ( 2.827 -0.437 1.168) 3.090 4.225 ( 0.571 2.615 1.509) 3.073 4.233 ( -0.899 -1.078 -1.676) 2.186 4.265 ( 0.149 2.721 -1.311) 3.024 4.289 ( -1.197 -0.263 -1.072) 1.628 4.303 ( 1.256 0.037 1.482) 1.943 4.321 ( 0.492 1.022 -0.506) 1.243 4.344 ( -2.242 -0.888 -0.202) 2.420 4.364 ( -0.330 -0.183 -0.534) 0.654 4.378 ( -2.725 -1.790 0.121) 3.262 4.386 ( -1.771 -0.358 0.400) 1.851 4.406 ( 2.743 0.213 -0.064) 2.752 4.431 ( 1.159 0.857 0.436) 1.506 4.439 ( -0.488 -3.149 -0.615) 3.246 4.449 ( 0.217 0.383 -0.982) 1.076 4.461 ( -1.374 0.922 -0.040) 1.655 4.474 ( -2.101 -0.412 -2.740) 3.478 4.515 ( 2.114 -0.082 -0.590) 2.196 4.534 ( 0.089 0.459 -0.754) 0.887 4.564 ( 3.348 0.395 1.107) 3.548 4.605 ( 0.031 0.479 0.221) 0.529 4.618 ( -0.893 -1.526 0.749) 1.920 4.633 ( -1.430 0.749 -0.095) 1.617 4.648 ( 1.975 0.794 1.638) 2.686 4.656 ( 2.494 -1.014 1.464) 3.064 4.658 ( 0.822 -0.702 0.482) 1.183 4.685 ( 0.080 -0.413 0.598) 0.731 4.690 ( 1.526 1.405 2.074) 2.934 4.709 ( -0.563 -0.417 0.162) 0.719 4.734 ( 0.723 -0.439 -1.386) 1.624 4.752 ( 0.879 -0.089 -0.635) 1.088 4.772 ( 0.661 -0.571 -0.021) 0.874 4.774 ( 0.966 -0.345 -0.563) 1.170 4.781 ( -0.278 0.199 -0.791) 0.862 4.797 ( -1.119 0.042 0.192) 1.136 4.810 ( 1.132 -0.007 -0.352) 1.186 4.831 ( 0.215 1.579 -1.464) 2.164 4.835 ( -0.541 -0.196 0.881) 1.053 4.858 ( -0.973 -0.580 -0.524) 1.248 4.865 ( 4.051 -4.211 0.799) 5.898 4.906 ( -0.396 0.087 1.936) 1.978 4.918 ( -1.228 0.111 1.178) 1.706 4.957 ( -0.955 1.466 1.060) 2.046 4.985 ( 0.946 0.415 1.069) 1.487 4.991 ( 0.151 1.001 1.192) 1.564 5.011 ( 0.824 0.404 0.331) 0.975 5.030 ( -0.283 0.308 0.262) 0.494 5.051 ( -3.762 -0.474 -2.811) 4.720 5.056 ( -4.336 0.762 -1.461) 4.638 5.138 ( -0.024 -2.762 -0.135) 2.766 5.167 ( -2.634 2.167 -2.130) 4.021 5.244 ( 1.593 -1.338 2.331) 3.124 5.276 ( -1.291 0.413 0.286) 1.386 5.287 ( 1.918 -0.636 -0.235) 2.035 5.318 ( 0.342 -0.493 0.959) 1.131 5.327 ( -0.644 1.769 0.473) 1.941 5.334 ( -0.508 1.354 0.085) 1.449 5.345 ( -0.389 -0.481 -0.352) 0.712 5.351 ( -1.016 -0.903 -0.298) 1.392 5.395 ( -0.158 -0.224 -0.845) 0.888 5.400 ( -1.089 -1.083 -1.183) 1.939 5.463 ( -0.485 -2.384 0.894) 2.592 5.471 ( -1.052 4.524 0.875) 4.726 5.670 ( 1.596 1.506 -1.726) 2.792 5.686 ( 0.183 -1.319 -2.562) 2.887 5.816 ( 0.781 -4.665 1.369) 4.924 5.845 ( -1.723 5.610 1.543) 6.068 ======================= Grid point 31 (11/14) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 7.990 11.696 11.838) 18.460 0.844 ( 9.057 14.604 13.970) 22.147 1.007 ( 2.429 8.426 -16.084) 18.319 1.167 ( 9.517 9.012 -16.568) 21.125 1.401 ( 6.361 5.293 11.055) 13.809 1.464 ( 1.494 2.036 3.935) 4.676 1.509 ( 4.588 0.180 5.097) 6.860 1.626 ( -3.185 3.759 7.309) 8.814 1.717 ( -0.866 -1.722 2.142) 2.882 1.732 ( 2.847 -4.068 0.291) 4.974 1.775 ( -2.413 -3.043 -0.444) 3.909 1.787 ( 0.649 -3.613 -2.445) 4.411 1.836 ( -2.014 -3.285 0.334) 3.868 1.911 ( -3.902 6.629 -2.782) 8.180 1.941 ( 4.886 3.714 8.697) 10.644 1.985 ( -0.671 -1.442 -5.173) 5.412 2.009 ( 8.822 8.972 -17.936) 21.910 2.025 ( -4.213 -1.491 0.765) 4.534 2.071 ( -1.617 -1.314 -1.757) 2.725 2.114 ( 2.792 -1.340 -0.248) 3.106 2.125 ( -1.025 -1.719 0.388) 2.039 2.142 ( 0.827 2.951 -1.325) 3.338 2.163 ( -1.287 2.304 -1.087) 2.854 2.194 ( 3.066 -0.426 -2.957) 4.281 2.209 ( -3.777 -5.449 -0.810) 6.679 2.222 ( -0.112 1.135 -1.003) 1.519 2.330 ( 2.004 -1.092 1.511) 2.737 2.349 ( -4.566 -0.366 0.219) 4.586 2.381 ( 1.742 0.594 -2.367) 2.998 2.401 ( 0.896 -0.599 -4.186) 4.323 2.438 ( -1.187 0.403 3.096) 3.340 2.490 ( 3.186 1.506 1.919) 4.012 2.513 ( 2.330 -5.289 4.087) 7.079 2.565 ( 1.919 -2.318 2.170) 3.710 2.582 ( 2.785 -5.211 -1.888) 6.203 2.620 ( 2.426 -2.134 -0.663) 3.298 2.661 ( -0.154 -0.533 -1.945) 2.023 2.680 ( 0.502 2.886 -1.966) 3.528 2.783 ( 4.695 -0.492 0.431) 4.741 2.824 ( 0.777 5.392 -0.862) 5.516 2.848 ( -3.401 9.283 1.788) 10.047 2.907 ( 4.114 1.173 0.550) 4.313 2.932 ( 3.941 1.284 0.286) 4.155 2.945 ( 0.045 10.142 -1.053) 10.197 2.971 ( 3.693 5.360 -0.483) 6.527 3.047 ( -0.786 2.314 1.428) 2.830 3.062 ( -2.632 5.390 1.686) 6.231 3.088 ( 0.129 1.382 1.115) 1.780 3.107 ( 4.326 -1.003 0.344) 4.454 3.158 ( -4.569 1.034 -3.506) 5.851 3.194 ( -2.486 -3.956 -0.680) 4.722 3.203 ( 0.951 -1.629 5.242) 5.571 3.231 ( 2.334 -1.322 1.012) 2.866 3.303 ( -1.963 0.526 -2.474) 3.202 3.319 ( 1.198 -2.474 5.601) 6.239 3.326 ( -3.527 -2.826 1.234) 4.685 3.340 ( -0.268 -1.839 5.755) 6.048 3.353 ( 1.801 0.209 3.044) 3.543 3.376 ( 0.472 0.625 1.042) 1.303 3.421 ( -1.552 -2.722 0.387) 3.157 3.427 ( -1.170 -0.710 -0.679) 1.528 3.456 ( 0.251 -0.993 0.788) 1.293 3.489 ( -2.224 0.596 1.702) 2.863 3.503 ( 1.802 -1.335 -1.869) 2.919 3.535 ( 0.021 -0.607 -1.223) 1.366 3.550 ( -2.250 -0.704 0.074) 2.358 3.555 ( -1.022 -1.150 -1.913) 2.455 3.572 ( -2.746 -1.604 -0.801) 3.279 3.595 ( -2.675 0.454 -0.111) 2.715 3.613 ( -2.427 -1.294 2.029) 3.418 3.637 ( -1.849 -1.788 1.882) 3.187 3.643 ( -1.171 -4.307 1.053) 4.586 3.660 ( -1.148 -1.427 -3.948) 4.352 3.684 ( -1.137 -0.000 -0.871) 1.432 3.691 ( -4.205 -0.777 -0.659) 4.327 3.710 ( -3.499 -0.943 -1.513) 3.927 3.736 ( 0.130 -0.655 -1.058) 1.251 3.746 ( 0.767 -1.227 -1.427) 2.033 3.762 ( -0.668 -2.560 -3.228) 4.174 3.763 ( 0.435 -0.189 -4.194) 4.221 3.788 ( -4.865 1.182 0.318) 5.016 3.818 ( -2.215 -0.490 -0.804) 2.407 3.823 ( -0.254 -0.906 -1.333) 1.632 3.829 ( -0.341 -1.788 -0.351) 1.853 3.832 ( -0.981 -0.451 0.349) 1.134 3.853 ( -1.221 -2.236 -0.069) 2.548 3.872 ( -0.484 -0.911 0.683) 1.237 3.896 ( 0.126 -0.738 1.301) 1.501 3.899 ( -1.611 0.451 0.705) 1.816 3.906 ( 0.648 0.354 1.074) 1.304 3.929 ( -0.219 -0.030 0.030) 0.223 3.945 ( 2.193 0.672 1.818) 2.927 3.949 ( 0.751 -0.417 -1.203) 1.478 3.962 ( 0.884 0.029 -0.069) 0.887 3.986 ( 1.752 0.192 0.387) 1.804 3.998 ( -1.839 0.336 -1.398) 2.334 4.028 ( 1.056 -0.115 -1.144) 1.561 4.047 ( 1.315 0.635 -3.289) 3.599 4.065 ( 0.239 -0.104 -0.089) 0.276 4.090 ( 2.058 -2.832 2.208) 4.138 4.097 ( 0.651 1.221 -3.321) 3.598 4.118 ( -0.484 -0.843 2.677) 2.848 4.143 ( -3.263 -0.924 -0.182) 3.397 4.153 ( -1.559 -1.044 0.043) 1.877 4.180 ( -2.311 -1.465 0.317) 2.754 4.186 ( -3.634 1.269 0.438) 3.874 4.200 ( 0.055 -0.354 -0.688) 0.776 4.206 ( 0.129 -1.416 -1.020) 1.750 4.215 ( -1.651 -2.661 -0.544) 3.179 4.221 ( -0.716 -1.901 -1.191) 2.354 4.249 ( 0.885 -3.133 -0.143) 3.259 4.274 ( 1.272 2.354 -0.553) 2.732 4.305 ( -0.287 0.002 2.481) 2.497 4.316 ( -0.422 0.196 0.439) 0.640 4.321 ( -0.398 -1.122 1.024) 1.570 4.351 ( -0.363 -3.390 -0.583) 3.458 4.367 ( -1.115 0.987 -0.986) 1.785 4.397 ( -0.574 1.045 -0.238) 1.216 4.402 ( -0.517 -1.270 0.132) 1.378 4.418 ( -0.059 -1.399 -0.101) 1.404 4.445 ( -0.499 0.913 0.921) 1.389 4.483 ( -1.118 -0.863 -1.144) 1.818 4.495 ( 3.115 2.632 1.030) 4.206 4.508 ( 0.564 2.383 0.186) 2.456 4.519 ( 0.788 2.174 -1.061) 2.544 4.536 ( 0.325 1.322 1.277) 1.866 4.547 ( 0.854 0.958 1.184) 1.746 4.562 ( 3.203 -0.996 -0.058) 3.355 4.591 ( 0.950 0.263 0.857) 1.306 4.610 ( 1.171 3.052 -0.232) 3.277 4.632 ( 0.763 0.724 0.436) 1.139 4.649 ( 1.066 3.140 1.510) 3.644 4.662 ( 1.454 0.509 1.450) 2.115 4.679 ( 1.353 3.688 -0.632) 3.979 4.698 ( 2.818 2.417 -0.589) 3.759 4.716 ( 1.677 2.172 -0.270) 2.758 4.741 ( 0.723 0.459 0.050) 0.858 4.749 ( -0.134 1.094 -0.308) 1.144 4.756 ( 0.709 0.725 -0.134) 1.022 4.765 ( -0.899 0.487 -0.682) 1.229 4.780 ( 1.545 -0.403 0.450) 1.659 4.793 ( 0.445 0.459 -0.488) 0.804 4.805 ( 1.640 0.229 -0.199) 1.668 4.838 ( -1.111 -0.007 0.095) 1.115 4.844 ( -0.355 -0.346 -0.582) 0.765 4.866 ( 0.821 1.581 -2.671) 3.211 4.887 ( -3.255 -1.493 1.337) 3.823 4.906 ( 1.611 -0.769 0.302) 1.810 4.914 ( -1.616 0.939 1.231) 2.238 4.947 ( -0.701 -1.306 2.358) 2.785 4.960 ( -0.336 -0.260 1.067) 1.149 4.990 ( 1.129 -0.610 0.530) 1.388 5.008 ( 0.228 -0.387 2.831) 2.866 5.010 ( 0.807 0.456 0.930) 1.313 5.079 ( -1.244 -0.152 -2.162) 2.499 5.107 ( -2.743 -2.976 -4.490) 6.045 5.184 ( -3.081 -2.745 1.130) 4.279 5.208 ( -0.009 -0.447 -0.524) 0.689 5.247 ( 0.550 1.061 0.278) 1.227 5.280 ( -2.853 -1.644 1.636) 3.677 5.290 ( -1.690 0.048 0.205) 1.703 5.305 ( -1.068 -1.244 -0.335) 1.674 5.325 ( 0.766 -1.424 -0.783) 1.797 5.339 ( 1.048 -0.695 0.205) 1.274 5.354 ( 0.161 -1.160 0.596) 1.314 5.382 ( -0.414 0.093 -0.105) 0.437 5.384 ( -1.667 0.508 -0.165) 1.751 5.387 ( -0.208 -0.023 -0.460) 0.506 5.516 ( -1.175 1.637 -0.509) 2.078 5.544 ( 1.578 -1.452 0.126) 2.148 5.566 ( 1.235 -3.127 -0.925) 3.487 5.687 ( -2.740 -0.549 -0.508) 2.840 5.754 ( -1.134 -0.494 -0.026) 1.237 5.908 ( 1.493 -1.732 1.958) 3.010 ======================= Grid point 32 (12/14) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 11.675 3.849 5.444) 13.445 1.054 ( 10.223 7.383 7.851) 14.854 1.125 ( 8.862 2.973 -7.709) 12.116 1.298 ( -4.067 4.700 -6.505) 8.997 1.378 ( 2.421 1.335 -5.055) 5.762 1.408 ( -0.777 2.536 -1.351) 2.977 1.528 ( -6.983 2.928 3.656) 8.408 1.603 ( -4.080 1.735 1.461) 4.668 1.671 ( -4.902 0.942 -3.674) 6.198 1.736 ( -6.745 0.491 -3.442) 7.588 1.778 ( 5.165 1.881 3.328) 6.426 1.833 ( -1.500 -2.098 -1.583) 3.027 1.868 ( 3.440 -2.433 -4.042) 5.839 1.910 ( -2.005 -5.023 -0.492) 5.431 1.945 ( -0.978 -6.698 -2.494) 7.214 1.971 ( 10.928 7.169 7.045) 14.847 2.026 ( 3.074 -2.499 3.795) 5.486 2.061 ( 0.467 -1.935 1.461) 2.469 2.108 ( -0.088 -5.146 2.773) 5.847 2.120 ( -0.415 0.944 6.144) 6.230 2.132 ( -0.034 -2.896 3.317) 4.404 2.136 ( 3.284 -0.339 0.416) 3.327 2.182 ( -0.687 1.356 3.854) 4.143 2.205 ( 4.098 -0.699 3.830) 5.653 2.253 ( 2.087 1.567 5.276) 5.886 2.303 ( 2.671 2.834 -1.236) 4.086 2.334 ( 0.740 2.481 1.098) 2.812 2.375 ( -2.772 -0.354 0.656) 2.871 2.416 ( 2.372 0.982 -1.810) 3.141 2.457 ( 3.585 2.349 -1.592) 4.573 2.500 ( 2.085 3.968 -1.539) 4.739 2.524 ( 1.293 1.905 -3.056) 3.826 2.551 ( 2.808 3.258 -6.761) 8.013 2.558 ( 2.771 -1.625 -4.448) 5.487 2.603 ( -4.410 1.486 -4.571) 6.523 2.633 ( -1.083 -3.509 -0.189) 3.677 2.688 ( 4.122 -4.108 -2.885) 6.495 2.699 ( 3.241 -1.685 -3.618) 5.141 2.744 ( -13.576 4.194 -1.180) 14.258 2.837 ( -2.811 1.820 -1.854) 3.828 2.885 ( -4.116 8.513 -0.198) 9.458 2.898 ( 0.847 0.712 -0.425) 1.185 2.901 ( -3.220 5.364 -4.146) 7.505 2.975 ( 0.512 1.323 -0.043) 1.420 2.982 ( 3.436 -0.965 0.455) 3.598 3.021 ( 2.433 -0.283 -0.191) 2.456 3.052 ( -0.484 -0.169 2.403) 2.457 3.082 ( 3.012 3.011 2.566) 4.972 3.104 ( 0.370 0.036 1.489) 1.535 3.132 ( 0.491 1.545 -0.265) 1.643 3.177 ( 0.975 1.783 0.037) 2.032 3.203 ( 0.571 2.437 -0.285) 2.519 3.214 ( -2.897 2.014 -1.393) 3.793 3.249 ( -1.451 0.413 1.789) 2.340 3.261 ( -1.481 1.860 1.001) 2.580 3.298 ( -1.519 1.540 -0.651) 2.259 3.346 ( 0.386 -0.904 2.160) 2.373 3.358 ( -1.888 2.042 5.760) 6.396 3.402 ( -1.196 -0.067 1.579) 1.982 3.418 ( -0.248 1.234 2.515) 2.812 3.436 ( 1.209 -0.849 1.088) 1.834 3.452 ( 0.081 -0.141 0.889) 0.904 3.462 ( -3.731 0.466 -0.991) 3.888 3.485 ( -4.071 -0.660 0.775) 4.196 3.506 ( 4.352 -2.761 0.383) 5.168 3.521 ( -1.729 -1.994 -0.502) 2.686 3.530 ( 0.280 -0.979 -1.032) 1.450 3.543 ( 0.177 1.298 -0.032) 1.310 3.547 ( 0.275 0.860 -1.062) 1.394 3.572 ( -2.160 1.298 -0.850) 2.660 3.599 ( -0.065 -0.379 1.765) 1.807 3.631 ( -2.324 -2.114 0.246) 3.151 3.647 ( 1.509 -1.835 0.343) 2.400 3.666 ( 1.220 -1.424 1.709) 2.537 3.673 ( -2.001 -0.747 -0.495) 2.193 3.684 ( -0.879 -0.729 0.084) 1.145 3.714 ( 0.226 -1.210 -1.677) 2.080 3.725 ( 2.695 0.068 -0.365) 2.721 3.740 ( 0.777 -3.380 0.362) 3.487 3.768 ( -0.854 -0.608 -2.226) 2.461 3.785 ( 0.182 -1.113 -0.783) 1.373 3.791 ( -0.581 0.295 0.671) 0.935 3.815 ( -0.733 0.057 0.681) 1.002 3.824 ( 1.597 -2.785 0.005) 3.210 3.845 ( 2.068 -3.318 1.822) 4.313 3.856 ( -0.562 -1.211 0.270) 1.362 3.876 ( 1.316 2.554 -1.299) 3.154 3.889 ( 0.523 -2.587 -2.689) 3.767 3.901 ( 0.724 0.704 -0.748) 1.256 3.907 ( -0.286 1.413 0.174) 1.453 3.937 ( 0.240 -1.224 -0.962) 1.575 3.952 ( -2.189 -2.978 3.303) 4.957 3.963 ( 0.053 -2.097 -1.781) 2.751 3.967 ( 1.460 -2.409 0.903) 2.958 3.998 ( -1.999 0.962 0.612) 2.302 4.010 ( -1.743 -2.065 -0.422) 2.735 4.038 ( -0.132 -0.366 -1.650) 1.696 4.051 ( -1.044 2.539 -0.978) 2.915 4.067 ( -1.259 -3.100 -1.794) 3.796 4.082 ( 0.099 -1.035 0.320) 1.088 4.088 ( -0.190 -1.430 0.554) 1.545 4.106 ( -0.522 -0.695 -1.132) 1.427 4.118 ( -1.943 -0.164 -1.499) 2.460 4.126 ( -0.927 -0.443 0.793) 1.298 4.159 ( 1.196 0.954 -2.291) 2.755 4.171 ( 0.919 0.088 -1.191) 1.507 4.191 ( 1.124 -4.496 0.668) 4.683 4.211 ( -0.816 -0.324 -0.830) 1.208 4.220 ( 0.284 -3.113 1.592) 3.508 4.235 ( -0.917 -1.071 -0.723) 1.584 4.249 ( -1.307 1.056 0.651) 1.802 4.267 ( -1.235 -0.694 0.172) 1.426 4.284 ( 3.062 -2.741 2.662) 4.897 4.299 ( -0.207 -0.016 1.301) 1.317 4.310 ( 0.336 -1.670 -0.113) 1.708 4.329 ( -0.840 -0.540 -0.242) 1.027 4.339 ( -0.805 -0.347 0.227) 0.906 4.380 ( -1.711 -2.200 -1.909) 3.378 4.390 ( 0.132 -2.485 -0.164) 2.494 4.403 ( -1.312 -0.846 0.066) 1.563 4.424 ( 0.647 -2.675 -0.840) 2.878 4.438 ( -2.216 -3.507 -1.227) 4.326 4.510 ( -1.015 2.480 1.044) 2.876 4.522 ( -0.405 3.776 1.871) 4.234 4.528 ( -0.398 0.468 -0.741) 0.962 4.553 ( 0.641 2.013 0.066) 2.113 4.567 ( 0.484 -3.377 2.787) 4.405 4.615 ( 2.151 0.323 0.062) 2.176 4.618 ( 0.018 -0.172 1.568) 1.578 4.659 ( 2.254 0.388 -1.374) 2.668 4.663 ( 1.454 1.676 0.822) 2.366 4.679 ( 0.579 1.788 0.890) 2.080 4.681 ( 1.542 3.939 0.585) 4.271 4.701 ( -0.996 0.227 0.118) 1.028 4.709 ( 1.646 -1.286 0.773) 2.227 4.738 ( 1.349 0.111 0.376) 1.405 4.745 ( 0.078 2.908 0.347) 2.930 4.757 ( 0.200 4.276 0.298) 4.291 4.761 ( -0.475 0.341 -0.478) 0.755 4.781 ( 1.239 1.069 0.405) 1.686 4.794 ( -1.188 -0.326 0.228) 1.253 4.809 ( 0.728 1.765 -1.924) 2.710 4.826 ( 1.858 2.337 -0.881) 3.113 4.834 ( -0.848 0.528 -0.856) 1.316 4.838 ( 0.881 0.275 1.201) 1.514 4.856 ( 0.962 0.378 -0.730) 1.265 4.877 ( -0.553 1.017 -1.123) 1.613 4.898 ( -0.766 -0.403 -0.385) 0.947 4.907 ( 0.317 -1.018 0.423) 1.147 4.942 ( 0.827 -1.435 -0.841) 1.857 4.968 ( 0.897 -1.483 0.959) 1.981 5.006 ( -0.126 -0.676 2.233) 2.337 5.007 ( -0.896 -1.567 -0.465) 1.864 5.025 ( -1.124 0.448 1.162) 1.678 5.032 ( -0.770 0.394 -1.520) 1.749 5.068 ( -5.020 -0.653 -0.980) 5.156 5.075 ( -0.600 -1.103 -1.927) 2.300 5.206 ( -1.066 0.468 -0.852) 1.443 5.244 ( 0.991 0.616 1.825) 2.166 5.262 ( 0.601 0.551 0.449) 0.931 5.295 ( 0.078 -0.524 1.362) 1.462 5.297 ( 0.642 -0.509 0.396) 0.910 5.330 ( -0.237 -0.426 -0.871) 0.999 5.349 ( -1.166 -0.380 0.684) 1.404 5.361 ( 0.058 1.278 0.176) 1.291 5.363 ( 0.588 1.221 0.200) 1.370 5.380 ( -0.180 0.749 -0.305) 0.829 5.387 ( 0.575 -1.018 -0.536) 1.286 5.459 ( -2.365 2.089 -1.215) 3.382 5.538 ( -1.853 1.451 0.951) 2.538 5.594 ( 0.720 -4.266 -0.349) 4.340 5.652 ( 0.210 -5.460 -0.132) 5.466 5.773 ( 0.646 0.793 -2.043) 2.285 5.910 ( -0.895 0.524 1.576) 1.887 ======================= Grid point 33 (13/14) ======================= q-point: (-0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -12.584 3.076 5.661) 14.137 1.144 ( -4.282 1.238 -1.839) 4.822 1.206 ( -8.633 3.519 5.492) 10.820 1.287 ( 4.069 1.486 0.295) 4.342 1.320 ( 4.593 2.590 -5.444) 7.579 1.415 ( -9.586 4.731 -11.254) 15.522 1.470 ( 11.101 4.865 -0.550) 12.132 1.579 ( 7.674 5.044 -3.909) 9.980 1.695 ( 1.702 -0.654 -1.865) 2.608 1.708 ( 3.178 2.078 1.196) 3.981 1.757 ( -2.982 -6.246 -0.141) 6.923 1.845 ( 1.442 -2.158 2.996) 3.964 1.894 ( -9.747 -0.889 6.806) 11.921 1.944 ( 0.097 -0.784 2.235) 2.370 1.956 ( -4.937 1.569 7.235) 8.898 2.001 ( 3.642 -2.756 0.429) 4.587 2.021 ( 2.991 -4.132 0.779) 5.160 2.056 ( -1.643 1.278 1.309) 2.459 2.082 ( -0.894 -3.215 0.222) 3.344 2.116 ( -0.010 -1.609 1.131) 1.967 2.134 ( -1.540 -1.797 4.436) 5.028 2.171 ( -5.303 2.059 1.652) 5.924 2.196 ( 2.832 1.023 2.863) 4.155 2.234 ( -3.746 -3.428 0.905) 5.158 2.244 ( 0.165 0.834 0.501) 0.987 2.284 ( -3.869 2.352 -3.595) 5.782 2.305 ( -2.494 0.974 -1.591) 3.115 2.324 ( 0.708 1.649 -1.681) 2.458 2.345 ( -0.299 1.899 -1.673) 2.549 2.411 ( -6.536 2.925 -6.920) 9.958 2.452 ( -5.764 5.123 -4.687) 9.025 2.478 ( -0.253 0.868 -0.147) 0.916 2.522 ( -1.161 0.971 0.100) 1.517 2.568 ( -5.633 0.079 -0.373) 5.646 2.577 ( -0.762 2.131 -1.679) 2.818 2.584 ( 1.094 0.581 -1.576) 2.004 2.683 ( -1.527 -4.130 -0.281) 4.412 2.737 ( -0.969 1.250 -2.034) 2.577 2.805 ( -2.401 5.639 0.331) 6.138 2.840 ( 18.031 7.057 2.782) 19.562 2.908 ( -0.720 -0.135 0.028) 0.733 2.939 ( -1.012 1.523 1.962) 2.682 2.979 ( 6.877 2.021 -4.392) 8.406 2.987 ( 0.255 -1.603 -0.656) 1.751 3.023 ( 0.350 0.311 -3.383) 3.415 3.030 ( 2.155 -0.097 0.333) 2.183 3.066 ( -0.745 1.026 0.067) 1.270 3.085 ( 1.138 -1.999 -1.088) 2.545 3.115 ( -1.386 1.879 1.308) 2.676 3.122 ( 4.326 1.811 -0.702) 4.742 3.161 ( -0.854 3.550 -1.985) 4.156 3.195 ( -2.370 1.207 -1.594) 3.101 3.213 ( -2.425 -0.743 -0.458) 2.577 3.255 ( -0.290 -0.263 0.700) 0.802 3.304 ( 3.570 2.653 5.755) 7.274 3.320 ( -3.740 -0.379 2.828) 4.704 3.331 ( 1.603 0.076 2.501) 2.971 3.351 ( 2.060 1.902 2.037) 3.466 3.372 ( 2.002 1.668 2.659) 3.724 3.378 ( -0.392 -0.696 -1.714) 1.891 3.421 ( 0.325 -0.659 -0.059) 0.737 3.438 ( 0.357 1.277 1.693) 2.150 3.485 ( -1.382 1.735 0.728) 2.334 3.487 ( 2.789 0.848 -1.106) 3.118 3.507 ( -0.709 0.542 -0.345) 0.956 3.519 ( -0.401 0.896 -0.206) 1.003 3.536 ( 1.634 1.434 0.217) 2.185 3.544 ( 2.828 0.146 -1.902) 3.411 3.560 ( 1.280 -3.279 1.090) 3.685 3.579 ( 1.400 -0.655 1.211) 1.963 3.585 ( -0.973 -1.155 0.063) 1.511 3.639 ( 0.501 -3.140 -3.306) 4.587 3.659 ( -0.863 -1.284 0.307) 1.577 3.665 ( -0.296 -1.681 0.385) 1.750 3.671 ( 0.635 -1.699 -0.491) 1.879 3.707 ( 1.253 1.515 -0.889) 2.158 3.712 ( -0.282 0.137 1.627) 1.657 3.722 ( -0.732 -0.926 -0.890) 1.478 3.756 ( 2.293 -3.009 -0.836) 3.874 3.766 ( -1.208 -4.001 1.598) 4.475 3.787 ( 0.249 -3.053 0.144) 3.067 3.789 ( 1.524 -2.331 1.085) 2.989 3.828 ( 0.650 0.367 -1.239) 1.447 3.838 ( -1.350 -0.426 -1.315) 1.932 3.848 ( -3.307 -3.961 -1.361) 5.336 3.862 ( -1.968 -0.961 -0.258) 2.205 3.872 ( -0.956 0.020 0.189) 0.975 3.890 ( -1.222 0.011 2.238) 2.550 3.900 ( 0.193 1.184 0.869) 1.481 3.918 ( -0.598 -0.433 -1.905) 2.043 3.934 ( 4.031 0.018 0.577) 4.072 3.938 ( 2.623 -4.429 3.171) 6.046 3.958 ( -0.023 0.058 -0.749) 0.752 3.976 ( -1.566 -1.548 0.361) 2.232 3.994 ( 2.025 -0.772 -0.234) 2.179 4.001 ( -1.046 1.378 1.391) 2.220 4.025 ( -0.366 0.031 -2.040) 2.073 4.034 ( -0.092 -0.560 1.701) 1.793 4.044 ( 0.787 0.079 0.428) 0.900 4.068 ( 0.911 -0.026 -0.455) 1.018 4.085 ( -2.704 0.601 -1.577) 3.187 4.098 ( 1.751 -3.925 -0.378) 4.314 4.107 ( -1.017 -0.037 -2.030) 2.271 4.124 ( 1.232 -2.183 -1.009) 2.702 4.132 ( 0.045 -3.503 -0.572) 3.549 4.146 ( 1.967 1.328 -1.402) 2.757 4.186 ( -1.161 0.091 1.286) 1.735 4.209 ( -0.953 -1.941 0.041) 2.163 4.217 ( -0.210 0.134 1.317) 1.340 4.251 ( -2.286 -1.758 -0.354) 2.905 4.261 ( 1.274 1.601 -0.945) 2.253 4.280 ( 2.452 -1.965 1.436) 3.454 4.286 ( -1.535 -1.302 -1.168) 2.328 4.304 ( -0.234 0.363 0.719) 0.839 4.331 ( -1.006 -0.372 -0.378) 1.137 4.338 ( 3.179 -1.641 -0.978) 3.709 4.342 ( -0.036 -3.158 -2.043) 3.762 4.376 ( 0.727 -1.934 -0.079) 2.068 4.390 ( 0.396 -1.732 -1.014) 2.045 4.398 ( 1.947 -2.518 -0.527) 3.226 4.434 ( 0.963 -0.660 0.104) 1.172 4.439 ( 0.500 -1.959 0.837) 2.189 4.508 ( -0.169 -1.315 0.841) 1.570 4.510 ( 1.578 -0.459 1.459) 2.197 4.528 ( 0.870 2.628 0.134) 2.772 4.550 ( -0.149 3.999 -0.589) 4.045 4.589 ( -2.386 -0.039 0.364) 2.414 4.594 ( 0.109 -1.075 2.542) 2.762 4.623 ( -0.915 -0.418 1.008) 1.424 4.650 ( -2.290 1.673 1.303) 3.121 4.654 ( -1.120 1.606 0.432) 2.005 4.669 ( -1.350 0.606 0.180) 1.491 4.702 ( -0.237 1.051 0.046) 1.078 4.716 ( 1.081 1.086 -0.004) 1.532 4.730 ( 0.803 1.700 -0.523) 1.952 4.734 ( -1.347 1.018 -0.895) 1.911 4.751 ( 0.137 0.929 0.222) 0.965 4.763 ( -0.437 0.685 0.445) 0.927 4.778 ( -1.939 1.142 -0.320) 2.273 4.784 ( 0.542 1.891 0.539) 2.040 4.790 ( -0.075 1.424 0.628) 1.558 4.797 ( -0.881 1.336 -1.164) 1.979 4.818 ( 0.070 0.387 -1.906) 1.946 4.836 ( -1.006 0.310 -0.172) 1.067 4.847 ( -0.534 1.778 -0.563) 1.939 4.858 ( 0.099 -2.292 1.708) 2.860 4.888 ( 1.300 -0.027 0.013) 1.300 4.907 ( 0.655 0.287 0.154) 0.731 4.920 ( 0.162 -0.551 0.308) 0.652 4.941 ( -3.125 1.246 0.186) 3.369 4.956 ( 0.325 -1.069 -0.171) 1.130 4.999 ( -0.193 -0.952 0.291) 1.014 5.001 ( 0.623 -0.654 1.966) 2.163 5.015 ( 0.537 0.760 0.710) 1.170 5.032 ( 1.436 -0.835 -1.441) 2.199 5.057 ( 3.425 0.325 -3.167) 4.676 5.086 ( 2.374 -2.736 -1.669) 3.988 5.198 ( 0.263 1.014 -0.310) 1.092 5.261 ( 0.298 -0.120 1.554) 1.587 5.273 ( 0.089 0.217 1.601) 1.618 5.292 ( -0.253 -1.153 0.758) 1.403 5.301 ( -0.565 0.126 0.672) 0.887 5.316 ( -1.033 0.524 -0.767) 1.389 5.323 ( -0.103 0.103 -0.686) 0.701 5.358 ( -0.481 0.761 0.272) 0.941 5.379 ( 0.455 0.287 0.054) 0.541 5.383 ( 0.485 0.757 0.353) 0.966 5.393 ( -0.229 -1.175 -0.077) 1.199 5.460 ( 3.033 3.247 -0.947) 4.543 5.514 ( 0.220 1.800 0.852) 2.003 5.583 ( -1.718 -4.245 -1.590) 4.848 5.665 ( 0.826 -5.916 0.728) 6.018 5.771 ( -0.748 0.692 -1.962) 2.211 5.891 ( -0.406 1.849 1.633) 2.500 ======================= Grid point 37 (14/14) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 3.084 4.541 -1.621) 5.724 1.248 ( 3.468 6.281 2.236) 7.516 1.273 ( 8.550 8.572 3.156) 12.512 1.390 ( 2.896 4.400 0.009) 5.268 1.441 ( 6.027 2.130 -3.755) 7.414 1.490 ( 3.558 4.980 -5.673) 8.345 1.573 ( -3.155 -3.777 0.735) 4.976 1.608 ( 0.951 -2.384 0.710) 2.663 1.651 ( -0.539 -1.796 0.141) 1.880 1.670 ( -1.994 2.996 -2.668) 4.480 1.727 ( 0.296 -1.114 -0.830) 1.420 1.770 ( -4.900 -6.050 -2.257) 8.107 1.782 ( -3.541 -6.031 -3.485) 7.814 1.872 ( -2.042 3.036 2.669) 4.529 1.939 ( -4.766 -5.125 1.965) 7.269 1.999 ( -0.593 0.686 1.017) 1.363 2.007 ( -4.388 -3.972 -1.305) 6.061 2.025 ( 1.575 -2.102 0.704) 2.719 2.058 ( -1.474 8.034 -2.643) 8.585 2.064 ( 6.984 -2.671 -1.268) 7.584 2.109 ( -2.669 2.031 3.779) 5.053 2.159 ( -0.275 0.176 4.336) 4.348 2.227 ( 0.363 2.142 2.209) 3.099 2.246 ( 0.040 1.248 3.144) 3.383 2.302 ( 3.409 2.627 6.629) 7.904 2.324 ( 0.808 -0.136 3.521) 3.615 2.347 ( 0.077 -4.329 -1.526) 4.591 2.401 ( 2.223 -1.494 1.292) 2.974 2.423 ( 3.834 -0.228 2.103) 4.379 2.439 ( 2.712 0.628 2.547) 3.773 2.482 ( -4.388 -0.485 -1.287) 4.599 2.497 ( -4.042 -2.452 2.166) 5.201 2.511 ( -0.534 -2.793 -0.792) 2.952 2.549 ( -3.124 -1.965 1.335) 3.924 2.565 ( 1.088 -2.548 0.122) 2.773 2.633 ( -0.078 2.124 -1.503) 2.603 2.669 ( 4.887 5.416 -4.502) 8.572 2.749 ( 10.334 8.814 -10.878) 17.401 2.922 ( -2.272 2.111 -0.264) 3.113 2.933 ( -0.822 3.609 0.899) 3.809 2.950 ( 1.230 -0.754 0.260) 1.466 2.970 ( -0.774 7.352 -2.017) 7.663 2.986 ( 1.061 2.234 0.034) 2.474 3.016 ( 1.523 -0.085 -1.109) 1.886 3.037 ( -0.351 0.152 -2.307) 2.338 3.052 ( 2.688 1.083 -2.001) 3.521 3.074 ( 3.346 -2.708 -1.148) 4.455 3.099 ( 1.341 3.104 -0.792) 3.473 3.125 ( 1.221 0.242 3.147) 3.385 3.171 ( 1.570 0.767 -1.306) 2.182 3.184 ( 1.656 -1.632 0.168) 2.331 3.213 ( 1.445 -1.494 -0.870) 2.253 3.225 ( -2.137 0.984 -1.579) 2.833 3.248 ( 1.541 1.295 -1.186) 2.336 3.316 ( 0.915 -1.667 1.249) 2.275 3.341 ( -1.191 -0.911 1.057) 1.835 3.347 ( -1.660 -0.881 0.451) 1.933 3.348 ( 2.121 2.990 1.308) 3.892 3.367 ( -1.836 1.338 1.021) 2.491 3.381 ( -0.352 -2.445 0.466) 2.514 3.401 ( -2.603 0.738 -2.187) 3.479 3.434 ( -2.475 -3.077 0.789) 4.027 3.451 ( 0.561 -3.899 -1.680) 4.283 3.493 ( -3.821 0.083 0.323) 3.836 3.503 ( -1.826 1.058 -1.128) 2.393 3.516 ( -0.354 3.279 1.090) 3.474 3.528 ( 0.821 0.007 0.613) 1.025 3.532 ( 0.016 -0.188 -1.252) 1.266 3.569 ( 1.497 1.960 0.153) 2.471 3.579 ( 0.561 -3.281 -1.438) 3.626 3.597 ( -0.045 -1.683 0.601) 1.788 3.611 ( 1.636 -0.109 1.806) 2.440 3.618 ( 0.238 2.524 1.570) 2.981 3.629 ( -0.919 3.145 0.547) 3.322 3.664 ( 1.444 -0.658 0.471) 1.655 3.684 ( 1.840 -0.103 -0.906) 2.054 3.697 ( -1.432 -1.502 -1.189) 2.391 3.719 ( 2.079 -0.646 3.270) 3.929 3.725 ( 0.131 0.970 0.900) 1.330 3.742 ( -2.232 -0.447 0.455) 2.322 3.759 ( 2.245 -2.072 -0.056) 3.056 3.768 ( -2.242 -2.683 -1.038) 3.648 3.776 ( -2.452 -0.572 -0.974) 2.699 3.780 ( 0.269 -1.001 0.490) 1.146 3.830 ( -1.460 0.102 -1.768) 2.295 3.832 ( -4.924 -0.920 -1.127) 5.134 3.846 ( -3.245 0.672 0.671) 3.381 3.858 ( -0.373 -1.310 0.427) 1.427 3.880 ( -1.161 -2.344 0.222) 2.625 3.896 ( -0.521 -0.073 1.242) 1.349 3.915 ( -1.282 -1.778 -1.247) 2.521 3.934 ( 1.538 -2.306 0.825) 2.893 3.950 ( 0.270 -2.828 -0.303) 2.857 3.973 ( -2.159 2.764 1.777) 3.931 3.986 ( -0.470 0.257 2.280) 2.342 4.006 ( 2.287 -1.602 3.535) 4.504 4.027 ( -1.699 0.580 0.777) 1.957 4.032 ( 1.098 -0.003 1.201) 1.627 4.043 ( -1.422 -1.310 -0.540) 2.007 4.048 ( 0.990 1.862 -2.516) 3.283 4.079 ( -0.222 0.651 0.273) 0.740 4.099 ( 1.088 -2.298 -0.924) 2.705 4.120 ( 0.005 1.994 -0.790) 2.145 4.129 ( 2.267 0.057 -1.327) 2.627 4.140 ( -1.312 0.936 -2.299) 2.808 4.155 ( 2.193 -1.664 1.063) 2.951 4.192 ( 0.899 -0.759 -0.790) 1.417 4.209 ( 0.168 -0.543 -0.315) 0.650 4.211 ( -0.598 0.339 0.809) 1.061 4.223 ( -1.221 1.335 0.034) 1.810 4.235 ( -0.281 0.282 1.249) 1.311 4.253 ( -1.206 -2.893 -0.619) 3.195 4.257 ( -3.437 -0.396 0.677) 3.525 4.283 ( -3.198 -1.675 -1.446) 3.889 4.296 ( 1.406 1.182 -1.158) 2.171 4.306 ( -0.018 -0.008 -0.376) 0.377 4.321 ( -1.080 -3.149 2.345) 4.071 4.331 ( -0.699 -0.374 -0.456) 0.915 4.345 ( -1.548 -2.036 0.055) 2.559 4.374 ( 0.482 0.537 0.570) 0.919 4.388 ( -2.062 -0.408 1.012) 2.333 4.404 ( 0.838 1.492 -1.011) 1.987 4.467 ( -1.953 -2.327 -0.258) 3.049 4.483 ( -0.855 -3.996 0.273) 4.095 4.507 ( -4.722 -1.451 -0.658) 4.984 4.545 ( -1.719 -3.235 1.638) 4.013 4.560 ( -2.128 -1.889 -1.521) 3.227 4.616 ( 0.897 0.928 -0.641) 1.441 4.657 ( 1.874 2.215 -0.009) 2.901 4.666 ( 0.698 0.996 1.841) 2.207 4.685 ( 0.364 -0.570 1.146) 1.331 4.693 ( 0.337 0.570 0.294) 0.725 4.703 ( 0.281 0.841 -0.867) 1.240 4.714 ( 0.888 0.497 0.501) 1.135 4.735 ( 1.674 1.293 1.464) 2.573 4.748 ( 0.455 1.224 -0.450) 1.381 4.769 ( -0.167 -0.537 0.659) 0.866 4.779 ( 0.214 0.299 0.223) 0.430 4.802 ( -0.331 -0.081 -1.422) 1.463 4.814 ( 0.713 0.733 0.447) 1.116 4.826 ( 0.252 1.170 1.878) 2.227 4.830 ( 0.371 0.409 -1.349) 1.458 4.842 ( 1.529 0.244 -0.058) 1.550 4.846 ( 0.910 0.902 0.679) 1.450 4.855 ( 0.505 0.768 -0.157) 0.932 4.875 ( 1.510 1.802 -2.056) 3.123 4.877 ( 0.866 0.292 -0.993) 1.350 4.906 ( 0.344 0.771 0.841) 1.192 4.928 ( -1.048 0.934 0.577) 1.518 4.942 ( 0.581 1.142 0.665) 1.443 4.956 ( 1.000 -0.506 -1.816) 2.134 4.961 ( -1.771 -0.971 0.107) 2.022 4.988 ( -0.226 -0.854 1.179) 1.473 5.009 ( -2.127 -3.091 -0.610) 3.802 5.040 ( 0.070 0.101 -2.983) 2.985 5.068 ( 0.807 1.059 -0.489) 1.419 5.073 ( 0.633 0.390 -1.227) 1.434 5.197 ( -0.514 -0.588 0.714) 1.059 5.258 ( -0.075 0.649 0.907) 1.118 5.267 ( -0.241 -0.661 1.264) 1.446 5.287 ( 0.759 0.581 -0.239) 0.985 5.315 ( 0.440 1.376 0.540) 1.542 5.332 ( 0.166 -0.993 0.317) 1.056 5.332 ( 0.740 0.621 0.754) 1.226 5.377 ( 0.262 -0.022 -0.222) 0.344 5.385 ( 0.415 0.561 0.026) 0.698 5.386 ( 0.437 0.472 -0.090) 0.649 5.405 ( 0.751 1.176 0.340) 1.436 5.505 ( -2.431 1.541 -0.931) 3.025 5.511 ( 1.087 -2.979 -0.419) 3.199 5.545 ( 0.534 -1.211 0.282) 1.354 5.561 ( -2.601 -1.194 0.543) 2.914 5.782 ( 0.124 0.082 -2.377) 2.382 5.905 ( -0.090 -0.324 1.543) 1.579 =================== 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 3/13050 10.0 349.226 349.226 514.816 -0.000 0.000 0.000 3/13050 20.0 68.353 68.353 100.722 -0.000 0.000 0.000 3/13050 30.0 24.784 24.784 34.590 -0.000 0.000 0.000 3/13050 40.0 12.803 12.803 17.073 -0.000 0.000 0.000 3/13050 50.0 8.216 8.216 10.561 -0.000 0.000 0.000 3/13050 60.0 5.991 5.991 7.481 -0.000 0.000 0.000 3/13050 70.0 4.720 4.720 5.762 -0.000 0.000 0.000 3/13050 80.0 3.907 3.907 4.686 -0.000 0.000 0.000 3/13050 90.0 3.344 3.344 3.955 -0.000 0.000 0.000 3/13050 100.0 2.930 2.930 3.428 -0.000 0.000 0.000 3/13050 110.0 2.613 2.613 3.029 -0.000 0.000 0.000 3/13050 120.0 2.360 2.360 2.717 -0.000 0.000 0.000 3/13050 130.0 2.155 2.155 2.466 -0.000 0.000 0.000 3/13050 140.0 1.984 1.984 2.259 -0.000 0.000 0.000 3/13050 150.0 1.839 1.839 2.086 -0.000 0.000 0.000 3/13050 160.0 1.715 1.715 1.938 -0.000 0.000 0.000 3/13050 170.0 1.607 1.607 1.811 -0.000 0.000 0.000 3/13050 180.0 1.513 1.513 1.699 -0.000 0.000 0.000 3/13050 190.0 1.429 1.429 1.602 -0.000 0.000 0.000 3/13050 200.0 1.354 1.354 1.515 -0.000 0.000 0.000 3/13050 210.0 1.287 1.287 1.437 -0.000 0.000 0.000 3/13050 220.0 1.227 1.227 1.367 -0.000 0.000 0.000 3/13050 230.0 1.172 1.172 1.304 -0.000 0.000 0.000 3/13050 240.0 1.121 1.121 1.247 -0.000 0.000 0.000 3/13050 250.0 1.075 1.075 1.194 -0.000 0.000 0.000 3/13050 260.0 1.033 1.033 1.146 -0.000 0.000 0.000 3/13050 270.0 0.994 0.994 1.102 -0.000 0.000 0.000 3/13050 280.0 0.958 0.958 1.061 -0.000 0.000 0.000 3/13050 290.0 0.924 0.924 1.023 -0.000 0.000 0.000 3/13050 300.0 0.893 0.893 0.988 -0.000 0.000 0.000 3/13050 310.0 0.864 0.864 0.955 -0.000 0.000 0.000 3/13050 320.0 0.837 0.837 0.924 -0.000 0.000 0.000 3/13050 330.0 0.811 0.811 0.895 -0.000 0.000 0.000 3/13050 340.0 0.787 0.787 0.868 -0.000 0.000 0.000 3/13050 350.0 0.764 0.764 0.843 -0.000 0.000 0.000 3/13050 360.0 0.743 0.743 0.819 -0.000 0.000 0.000 3/13050 370.0 0.723 0.723 0.796 -0.000 0.000 0.000 3/13050 380.0 0.703 0.703 0.775 -0.000 0.000 0.000 3/13050 390.0 0.685 0.685 0.755 -0.000 0.000 0.000 3/13050 400.0 0.668 0.668 0.735 -0.000 0.000 0.000 3/13050 410.0 0.652 0.652 0.717 -0.000 0.000 0.000 3/13050 420.0 0.636 0.636 0.700 -0.000 0.000 0.000 3/13050 430.0 0.621 0.621 0.683 -0.000 0.000 0.000 3/13050 440.0 0.607 0.607 0.667 -0.000 0.000 0.000 3/13050 450.0 0.594 0.594 0.652 -0.000 0.000 0.000 3/13050 460.0 0.581 0.581 0.638 -0.000 0.000 0.000 3/13050 470.0 0.568 0.568 0.624 -0.000 0.000 0.000 3/13050 480.0 0.556 0.556 0.611 -0.000 0.000 0.000 3/13050 490.0 0.545 0.545 0.598 -0.000 0.000 0.000 3/13050 500.0 0.534 0.534 0.586 -0.000 0.000 0.000 3/13050 510.0 0.524 0.524 0.575 -0.000 0.000 0.000 3/13050 520.0 0.514 0.514 0.564 -0.000 0.000 0.000 3/13050 530.0 0.504 0.504 0.553 -0.000 0.000 0.000 3/13050 540.0 0.494 0.494 0.543 -0.000 0.000 0.000 3/13050 550.0 0.485 0.485 0.533 -0.000 0.000 0.000 3/13050 560.0 0.477 0.477 0.523 -0.000 0.000 0.000 3/13050 570.0 0.468 0.468 0.514 -0.000 0.000 0.000 3/13050 580.0 0.460 0.460 0.505 -0.000 0.000 0.000 3/13050 590.0 0.453 0.453 0.496 -0.000 0.000 0.000 3/13050 600.0 0.445 0.445 0.488 -0.000 0.000 0.000 3/13050 610.0 0.438 0.438 0.480 -0.000 0.000 0.000 3/13050 620.0 0.431 0.431 0.472 -0.000 0.000 0.000 3/13050 630.0 0.424 0.424 0.464 -0.000 0.000 0.000 3/13050 640.0 0.417 0.417 0.457 -0.000 0.000 0.000 3/13050 650.0 0.411 0.411 0.450 -0.000 0.000 0.000 3/13050 660.0 0.405 0.405 0.443 -0.000 0.000 0.000 3/13050 670.0 0.399 0.399 0.437 -0.000 0.000 0.000 3/13050 680.0 0.393 0.393 0.430 -0.000 0.000 0.000 3/13050 690.0 0.387 0.387 0.424 -0.000 0.000 0.000 3/13050 700.0 0.381 0.381 0.418 -0.000 0.000 0.000 3/13050 710.0 0.376 0.376 0.412 -0.000 0.000 0.000 3/13050 720.0 0.371 0.371 0.406 -0.000 0.000 0.000 3/13050 730.0 0.366 0.366 0.401 -0.000 0.000 0.000 3/13050 740.0 0.361 0.361 0.395 -0.000 0.000 0.000 3/13050 750.0 0.356 0.356 0.390 -0.000 0.000 0.000 3/13050 760.0 0.351 0.351 0.385 -0.000 0.000 0.000 3/13050 770.0 0.347 0.347 0.380 -0.000 0.000 0.000 3/13050 780.0 0.342 0.342 0.375 -0.000 0.000 0.000 3/13050 790.0 0.338 0.338 0.370 -0.000 0.000 0.000 3/13050 800.0 0.334 0.334 0.365 -0.000 0.000 0.000 3/13050 810.0 0.330 0.330 0.361 -0.000 0.000 0.000 3/13050 820.0 0.326 0.326 0.356 -0.000 0.000 0.000 3/13050 830.0 0.322 0.322 0.352 -0.000 0.000 0.000 3/13050 840.0 0.318 0.318 0.348 -0.000 0.000 0.000 3/13050 850.0 0.314 0.314 0.344 -0.000 0.000 0.000 3/13050 860.0 0.311 0.311 0.340 -0.000 0.000 0.000 3/13050 870.0 0.307 0.307 0.336 -0.000 0.000 0.000 3/13050 880.0 0.304 0.304 0.332 -0.000 0.000 0.000 3/13050 890.0 0.300 0.300 0.328 -0.000 0.000 0.000 3/13050 900.0 0.297 0.297 0.325 -0.000 0.000 0.000 3/13050 910.0 0.294 0.294 0.321 -0.000 0.000 0.000 3/13050 920.0 0.290 0.290 0.318 -0.000 0.000 0.000 3/13050 930.0 0.287 0.287 0.314 -0.000 0.000 0.000 3/13050 940.0 0.284 0.284 0.311 -0.000 0.000 0.000 3/13050 950.0 0.281 0.281 0.308 -0.000 0.000 0.000 3/13050 960.0 0.278 0.278 0.304 -0.000 0.000 0.000 3/13050 970.0 0.275 0.275 0.301 -0.000 0.000 0.000 3/13050 980.0 0.273 0.273 0.298 -0.000 0.000 0.000 3/13050 990.0 0.270 0.270 0.295 -0.000 0.000 0.000 3/13050 1000.0 0.267 0.267 0.292 -0.000 0.000 0.000 3/13050 Thermal conductivity related properties were written into "kappa-m553.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:07:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|