----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:08:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.872192869999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.872192869999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.872192869999997 Atomic positions (fractional): *1 Sn 0.72261594863828 0.72261594863828 0.72261594863828 118.710 2 Sn 0.77738405136172 0.27738405136173 0.22261594863827 118.710 3 Sn 0.22261594863827 0.77738405136172 0.27738405136173 118.710 4 Sn 0.27738405136173 0.22261594863827 0.77738405136172 118.710 *5 Hg 0.97200109567722 0.01501090018649 0.76044760968806 200.590 *6 Hg 0.97761109231401 0.76274612410346 0.46466407170309 200.590 7 Hg 0.52799890432278 0.98498909981351 0.26044760968806 200.590 8 Hg 0.48498909981351 0.23955239031194 0.47200109567722 200.590 9 Hg 0.73955239031194 0.02799890432278 0.51501090018649 200.590 10 Hg 0.26044760968806 0.52799890432278 0.98498909981351 200.590 11 Hg 0.98498909981351 0.26044760968806 0.52799890432278 200.590 12 Hg 0.02799890432278 0.51501090018649 0.73955239031194 200.590 13 Hg 0.02238890768599 0.26274612410346 0.03533592829691 200.590 14 Hg 0.52238890768599 0.23725387589654 0.96466407170309 200.590 15 Hg 0.51501090018649 0.73955239031194 0.02799890432278 200.590 16 Hg 0.23955239031194 0.47200109567722 0.48498909981351 200.590 17 Hg 0.26274612410346 0.03533592829691 0.02238890768599 200.590 18 Hg 0.01501090018649 0.76044760968806 0.97200109567722 200.590 19 Hg 0.53533592829691 0.47761109231401 0.73725387589654 200.590 20 Hg 0.47761109231401 0.73725387589654 0.53533592829691 200.590 21 Hg 0.03533592829691 0.02238890768599 0.26274612410346 200.590 22 Hg 0.76044760968806 0.97200109567722 0.01501090018649 200.590 23 Hg 0.73725387589654 0.53533592829691 0.47761109231401 200.590 24 Hg 0.46466407170309 0.97761109231401 0.76274612410346 200.590 25 Hg 0.23725387589654 0.96466407170309 0.52238890768599 200.590 26 Hg 0.47200109567722 0.48498909981351 0.23955239031194 200.590 27 Hg 0.76274612410346 0.46466407170309 0.97761109231401 200.590 28 Hg 0.96466407170309 0.52238890768599 0.23725387589654 200.590 *29 P 0.43715008902271 0.93715008902271 0.56284991097729 30.974 *30 P 0.56451151989711 0.93548848010289 0.06451151989711 30.974 *31 P 0.95694297918286 0.95694297918286 0.95694297918286 30.974 *32 P 0.54207446250351 0.54207446250351 0.54207446250351 30.974 33 P 0.93715008902271 0.56284991097729 0.43715008902271 30.974 34 P 0.43548848010289 0.43548848010289 0.43548848010289 30.974 35 P 0.45694297918286 0.54305702081714 0.04305702081714 30.974 36 P 0.04305702081714 0.45694297918286 0.54305702081714 30.974 37 P 0.56284991097729 0.43715008902271 0.93715008902271 30.974 38 P 0.93548848010289 0.06451151989711 0.56451151989711 30.974 39 P 0.06284991097729 0.06284991097729 0.06284991097729 30.974 40 P 0.45792553749649 0.04207446250351 0.95792553749649 30.974 41 P 0.06451151989711 0.56451151989711 0.93548848010289 30.974 42 P 0.95792553749649 0.45792553749649 0.04207446250351 30.974 43 P 0.04207446250351 0.95792553749649 0.45792553749649 30.974 44 P 0.54305702081714 0.04305702081714 0.45694297918286 30.974 *45 Cl 0.02669047909274 0.26361769051896 0.29733971569624 35.453 46 Cl 0.52669047909274 0.23638230948104 0.70266028430376 35.453 *47 Cl 0.74291978402853 0.29220099720904 0.44115915986982 35.453 48 Cl 0.05884084013018 0.25708021597147 0.79220099720904 35.453 49 Cl 0.70779900279096 0.94115915986982 0.75708021597147 35.453 50 Cl 0.29220099720904 0.44115915986982 0.74291978402853 35.453 51 Cl 0.25708021597147 0.79220099720904 0.05884084013018 35.453 52 Cl 0.73638230948104 0.79733971569624 0.47330952090726 35.453 53 Cl 0.70266028430376 0.52669047909274 0.23638230948104 35.453 54 Cl 0.79733971569624 0.47330952090726 0.73638230948104 35.453 55 Cl 0.75708021597147 0.70779900279096 0.94115915986982 35.453 56 Cl 0.24291978402853 0.20779900279096 0.55884084013018 35.453 57 Cl 0.44115915986982 0.74291978402853 0.29220099720904 35.453 58 Cl 0.97330952090726 0.76361769051896 0.20266028430377 35.453 59 Cl 0.23638230948104 0.70266028430376 0.52669047909274 35.453 60 Cl 0.76361769051896 0.20266028430377 0.97330952090726 35.453 61 Cl 0.47330952090726 0.73638230948104 0.79733971569624 35.453 62 Cl 0.79220099720904 0.05884084013018 0.25708021597147 35.453 63 Cl 0.29733971569624 0.02669047909274 0.26361769051896 35.453 64 Cl 0.55884084013018 0.24291978402853 0.20779900279096 35.453 65 Cl 0.94115915986982 0.75708021597147 0.70779900279096 35.453 66 Cl 0.26361769051896 0.29733971569624 0.02669047909274 35.453 67 Cl 0.20266028430377 0.97330952090726 0.76361769051896 35.453 68 Cl 0.20779900279096 0.55884084013018 0.24291978402853 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.872192869999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.872192869999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.872192869999997 Atomic positions (fractional): *1 Sn 0.72261594863828 0.72261594863828 0.72261594863828 118.710 > 1 2 Sn 0.77738405136172 0.27738405136173 0.22261594863827 118.710 > 2 3 Sn 0.22261594863827 0.77738405136172 0.27738405136173 118.710 > 3 4 Sn 0.27738405136173 0.22261594863827 0.77738405136172 118.710 > 4 *5 Hg 0.97200109567722 0.01501090018649 0.76044760968806 200.590 > 5 *6 Hg 0.97761109231401 0.76274612410346 0.46466407170309 200.590 > 6 7 Hg 0.52799890432278 0.98498909981351 0.26044760968806 200.590 > 7 8 Hg 0.48498909981351 0.23955239031194 0.47200109567722 200.590 > 8 9 Hg 0.73955239031194 0.02799890432278 0.51501090018649 200.590 > 9 10 Hg 0.26044760968806 0.52799890432278 0.98498909981351 200.590 > 10 11 Hg 0.98498909981351 0.26044760968806 0.52799890432278 200.590 > 11 12 Hg 0.02799890432278 0.51501090018649 0.73955239031194 200.590 > 12 13 Hg 0.02238890768599 0.26274612410346 0.03533592829691 200.590 > 13 14 Hg 0.52238890768599 0.23725387589654 0.96466407170309 200.590 > 14 15 Hg 0.51501090018649 0.73955239031194 0.02799890432278 200.590 > 15 16 Hg 0.23955239031194 0.47200109567722 0.48498909981351 200.590 > 16 17 Hg 0.26274612410346 0.03533592829691 0.02238890768599 200.590 > 17 18 Hg 0.01501090018649 0.76044760968806 0.97200109567722 200.590 > 18 19 Hg 0.53533592829691 0.47761109231401 0.73725387589654 200.590 > 19 20 Hg 0.47761109231401 0.73725387589654 0.53533592829691 200.590 > 20 21 Hg 0.03533592829691 0.02238890768599 0.26274612410346 200.590 > 21 22 Hg 0.76044760968806 0.97200109567722 0.01501090018649 200.590 > 22 23 Hg 0.73725387589654 0.53533592829691 0.47761109231401 200.590 > 23 24 Hg 0.46466407170309 0.97761109231401 0.76274612410346 200.590 > 24 25 Hg 0.23725387589654 0.96466407170309 0.52238890768599 200.590 > 25 26 Hg 0.47200109567722 0.48498909981351 0.23955239031194 200.590 > 26 27 Hg 0.76274612410346 0.46466407170309 0.97761109231401 200.590 > 27 28 Hg 0.96466407170309 0.52238890768599 0.23725387589654 200.590 > 28 *29 P 0.43715008902271 0.93715008902271 0.56284991097729 30.974 > 29 *30 P 0.56451151989711 0.93548848010289 0.06451151989711 30.974 > 30 *31 P 0.95694297918286 0.95694297918286 0.95694297918286 30.974 > 31 *32 P 0.54207446250351 0.54207446250351 0.54207446250351 30.974 > 32 33 P 0.93715008902271 0.56284991097729 0.43715008902271 30.974 > 33 34 P 0.43548848010289 0.43548848010289 0.43548848010289 30.974 > 34 35 P 0.45694297918286 0.54305702081714 0.04305702081714 30.974 > 35 36 P 0.04305702081714 0.45694297918286 0.54305702081714 30.974 > 36 37 P 0.56284991097729 0.43715008902271 0.93715008902271 30.974 > 37 38 P 0.93548848010289 0.06451151989711 0.56451151989711 30.974 > 38 39 P 0.06284991097729 0.06284991097729 0.06284991097729 30.974 > 39 40 P 0.45792553749649 0.04207446250351 0.95792553749649 30.974 > 40 41 P 0.06451151989711 0.56451151989711 0.93548848010289 30.974 > 41 42 P 0.95792553749649 0.45792553749649 0.04207446250351 30.974 > 42 43 P 0.04207446250351 0.95792553749649 0.45792553749649 30.974 > 43 44 P 0.54305702081714 0.04305702081714 0.45694297918286 30.974 > 44 *45 Cl 0.02669047909274 0.26361769051896 0.29733971569624 35.453 > 45 46 Cl 0.52669047909274 0.23638230948104 0.70266028430376 35.453 > 46 *47 Cl 0.74291978402853 0.29220099720904 0.44115915986982 35.453 > 47 48 Cl 0.05884084013018 0.25708021597147 0.79220099720904 35.453 > 48 49 Cl 0.70779900279096 0.94115915986982 0.75708021597147 35.453 > 49 50 Cl 0.29220099720904 0.44115915986982 0.74291978402853 35.453 > 50 51 Cl 0.25708021597147 0.79220099720904 0.05884084013018 35.453 > 51 52 Cl 0.73638230948104 0.79733971569624 0.47330952090726 35.453 > 52 53 Cl 0.70266028430376 0.52669047909274 0.23638230948104 35.453 > 53 54 Cl 0.79733971569624 0.47330952090726 0.73638230948104 35.453 > 54 55 Cl 0.75708021597147 0.70779900279096 0.94115915986982 35.453 > 55 56 Cl 0.24291978402853 0.20779900279096 0.55884084013018 35.453 > 56 57 Cl 0.44115915986982 0.74291978402853 0.29220099720904 35.453 > 57 58 Cl 0.97330952090726 0.76361769051896 0.20266028430377 35.453 > 58 59 Cl 0.23638230948104 0.70266028430376 0.52669047909274 35.453 > 59 60 Cl 0.76361769051896 0.20266028430377 0.97330952090726 35.453 > 60 61 Cl 0.47330952090726 0.73638230948104 0.79733971569624 35.453 > 61 62 Cl 0.79220099720904 0.05884084013018 0.25708021597147 35.453 > 62 63 Cl 0.29733971569624 0.02669047909274 0.26361769051896 35.453 > 63 64 Cl 0.55884084013018 0.24291978402853 0.20779900279096 35.453 > 64 65 Cl 0.94115915986982 0.75708021597147 0.70779900279096 35.453 > 65 66 Cl 0.26361769051896 0.29733971569624 0.02669047909274 35.453 > 66 67 Cl 0.20266028430377 0.97330952090726 0.76361769051896 35.453 > 67 68 Cl 0.20779900279096 0.55884084013018 0.24291978402853 35.453 > 68 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.872192869999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.872192869999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.872192869999997 Atomic positions (fractional): *1 Sn 0.72261594863828 0.72261594863828 0.72261594863828 118.710 > 1 2 Sn 0.77738405136172 0.27738405136173 0.22261594863827 118.710 > 2 3 Sn 0.22261594863827 0.77738405136172 0.27738405136173 118.710 > 3 4 Sn 0.27738405136173 0.22261594863827 0.77738405136172 118.710 > 4 *5 Hg 0.97200109567722 0.01501090018649 0.76044760968806 200.590 > 5 *6 Hg 0.97761109231401 0.76274612410346 0.46466407170309 200.590 > 6 7 Hg 0.52799890432278 0.98498909981351 0.26044760968806 200.590 > 7 8 Hg 0.48498909981351 0.23955239031194 0.47200109567722 200.590 > 8 9 Hg 0.73955239031194 0.02799890432278 0.51501090018649 200.590 > 9 10 Hg 0.26044760968806 0.52799890432278 0.98498909981351 200.590 > 10 11 Hg 0.98498909981351 0.26044760968806 0.52799890432278 200.590 > 11 12 Hg 0.02799890432278 0.51501090018649 0.73955239031194 200.590 > 12 13 Hg 0.02238890768599 0.26274612410346 0.03533592829691 200.590 > 13 14 Hg 0.52238890768599 0.23725387589654 0.96466407170309 200.590 > 14 15 Hg 0.51501090018649 0.73955239031194 0.02799890432278 200.590 > 15 16 Hg 0.23955239031194 0.47200109567722 0.48498909981351 200.590 > 16 17 Hg 0.26274612410346 0.03533592829691 0.02238890768599 200.590 > 17 18 Hg 0.01501090018649 0.76044760968806 0.97200109567722 200.590 > 18 19 Hg 0.53533592829691 0.47761109231401 0.73725387589654 200.590 > 19 20 Hg 0.47761109231401 0.73725387589654 0.53533592829691 200.590 > 20 21 Hg 0.03533592829691 0.02238890768599 0.26274612410346 200.590 > 21 22 Hg 0.76044760968806 0.97200109567722 0.01501090018649 200.590 > 22 23 Hg 0.73725387589654 0.53533592829691 0.47761109231401 200.590 > 23 24 Hg 0.46466407170309 0.97761109231401 0.76274612410346 200.590 > 24 25 Hg 0.23725387589654 0.96466407170309 0.52238890768599 200.590 > 25 26 Hg 0.47200109567722 0.48498909981351 0.23955239031194 200.590 > 26 27 Hg 0.76274612410346 0.46466407170309 0.97761109231401 200.590 > 27 28 Hg 0.96466407170309 0.52238890768599 0.23725387589654 200.590 > 28 *29 P 0.43715008902271 0.93715008902271 0.56284991097729 30.974 > 29 *30 P 0.56451151989711 0.93548848010289 0.06451151989711 30.974 > 30 *31 P 0.95694297918286 0.95694297918286 0.95694297918286 30.974 > 31 *32 P 0.54207446250351 0.54207446250351 0.54207446250351 30.974 > 32 33 P 0.93715008902271 0.56284991097729 0.43715008902271 30.974 > 33 34 P 0.43548848010289 0.43548848010289 0.43548848010289 30.974 > 34 35 P 0.45694297918286 0.54305702081714 0.04305702081714 30.974 > 35 36 P 0.04305702081714 0.45694297918286 0.54305702081714 30.974 > 36 37 P 0.56284991097729 0.43715008902271 0.93715008902271 30.974 > 37 38 P 0.93548848010289 0.06451151989711 0.56451151989711 30.974 > 38 39 P 0.06284991097729 0.06284991097729 0.06284991097729 30.974 > 39 40 P 0.45792553749649 0.04207446250351 0.95792553749649 30.974 > 40 41 P 0.06451151989711 0.56451151989711 0.93548848010289 30.974 > 41 42 P 0.95792553749649 0.45792553749649 0.04207446250351 30.974 > 42 43 P 0.04207446250351 0.95792553749649 0.45792553749649 30.974 > 43 44 P 0.54305702081714 0.04305702081714 0.45694297918286 30.974 > 44 *45 Cl 0.02669047909274 0.26361769051896 0.29733971569624 35.453 > 45 46 Cl 0.52669047909274 0.23638230948104 0.70266028430376 35.453 > 46 *47 Cl 0.74291978402853 0.29220099720904 0.44115915986982 35.453 > 47 48 Cl 0.05884084013018 0.25708021597147 0.79220099720904 35.453 > 48 49 Cl 0.70779900279096 0.94115915986982 0.75708021597147 35.453 > 49 50 Cl 0.29220099720904 0.44115915986982 0.74291978402853 35.453 > 50 51 Cl 0.25708021597147 0.79220099720904 0.05884084013018 35.453 > 51 52 Cl 0.73638230948104 0.79733971569624 0.47330952090726 35.453 > 52 53 Cl 0.70266028430376 0.52669047909274 0.23638230948104 35.453 > 53 54 Cl 0.79733971569624 0.47330952090726 0.73638230948104 35.453 > 54 55 Cl 0.75708021597147 0.70779900279096 0.94115915986982 35.453 > 55 56 Cl 0.24291978402853 0.20779900279096 0.55884084013018 35.453 > 56 57 Cl 0.44115915986982 0.74291978402853 0.29220099720904 35.453 > 57 58 Cl 0.97330952090726 0.76361769051896 0.20266028430377 35.453 > 58 59 Cl 0.23638230948104 0.70266028430376 0.52669047909274 35.453 > 59 60 Cl 0.76361769051896 0.20266028430377 0.97330952090726 35.453 > 60 61 Cl 0.47330952090726 0.73638230948104 0.79733971569624 35.453 > 61 62 Cl 0.79220099720904 0.05884084013018 0.25708021597147 35.453 > 62 63 Cl 0.29733971569624 0.02669047909274 0.26361769051896 35.453 > 63 64 Cl 0.55884084013018 0.24291978402853 0.20779900279096 35.453 > 64 65 Cl 0.94115915986982 0.75708021597147 0.70779900279096 35.453 > 65 66 Cl 0.26361769051896 0.29733971569624 0.02669047909274 35.453 > 66 67 Cl 0.20266028430377 0.97330952090726 0.76361769051896 35.453 > 67 68 Cl 0.20779900279096 0.55884084013018 0.24291978402853 35.453 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.5957264 0.0000000 0.0000000 0.0000000 7.5957264 0.0000000 0.0000000 0.0000000 7.5957264 -------------------------- Born effective charges -------------------------- 1 Sn 3.2151560 -0.3146319 -0.1996675 -0.1996675 3.2151560 -0.3146319 -0.3146319 -0.1996675 3.2151560 2 Sn 3.2151560 -0.3146319 0.1996675 -0.1996675 3.2151560 0.3146319 0.3146319 0.1996675 3.2151560 3 Sn 3.2151560 0.3146319 0.1996675 0.1996675 3.2151560 -0.3146319 0.3146319 -0.1996675 3.2151560 4 Sn 3.2151560 0.3146319 -0.1996675 0.1996675 3.2151560 0.3146319 -0.3146319 0.1996675 3.2151560 5 Hg 1.7667086 0.4001805 0.0800864 0.5676117 1.1799143 -0.2815382 0.0281385 -0.3043288 2.2879855 6 Hg 1.7473154 0.2882594 -0.3344625 0.2839384 2.1527657 0.0662478 -0.4483485 0.0684627 1.5836204 7 Hg 1.7667086 0.4001805 -0.0800864 0.5676117 1.1799143 0.2815382 -0.0281385 0.3043288 2.2879855 8 Hg 1.1799143 -0.2815382 -0.5676117 -0.3043288 2.2879855 -0.0281385 -0.4001805 -0.0800864 1.7667086 9 Hg 2.2879855 0.0281385 0.3043288 0.0800864 1.7667086 -0.4001805 0.2815382 -0.5676117 1.1799143 10 Hg 2.2879855 -0.0281385 0.3043288 -0.0800864 1.7667086 0.4001805 0.2815382 0.5676117 1.1799143 11 Hg 1.1799143 0.2815382 0.5676117 0.3043288 2.2879855 -0.0281385 0.4001805 -0.0800864 1.7667086 12 Hg 1.7667086 -0.4001805 0.0800864 -0.5676117 1.1799143 0.2815382 0.0281385 0.3043288 2.2879855 13 Hg 1.7473154 -0.2882594 -0.3344625 -0.2839384 2.1527657 -0.0662478 -0.4483485 -0.0684627 1.5836204 14 Hg 1.7473154 0.2882594 0.3344625 0.2839384 2.1527657 -0.0662478 0.4483485 -0.0684627 1.5836204 15 Hg 1.1799143 0.2815382 -0.5676117 0.3043288 2.2879855 0.0281385 -0.4001805 0.0800864 1.7667086 16 Hg 2.2879855 -0.0281385 -0.3043288 -0.0800864 1.7667086 -0.4001805 -0.2815382 -0.5676117 1.1799143 17 Hg 2.1527657 -0.0662478 -0.2839384 -0.0684627 1.5836204 -0.4483485 -0.2882594 -0.3344625 1.7473154 18 Hg 1.1799143 -0.2815382 0.5676117 -0.3043288 2.2879855 0.0281385 0.4001805 0.0800864 1.7667086 19 Hg 1.5836204 0.4483485 0.0684627 0.3344625 1.7473154 -0.2882594 0.0662478 -0.2839384 2.1527657 20 Hg 1.7473154 -0.2882594 0.3344625 -0.2839384 2.1527657 0.0662478 0.4483485 0.0684627 1.5836204 21 Hg 1.5836204 -0.4483485 -0.0684627 -0.3344625 1.7473154 -0.2882594 -0.0662478 -0.2839384 2.1527657 22 Hg 2.2879855 0.0281385 -0.3043288 0.0800864 1.7667086 0.4001805 -0.2815382 0.5676117 1.1799143 23 Hg 2.1527657 0.0662478 -0.2839384 0.0684627 1.5836204 0.4483485 -0.2882594 0.3344625 1.7473154 24 Hg 1.5836204 -0.4483485 0.0684627 -0.3344625 1.7473154 0.2882594 0.0662478 0.2839384 2.1527657 25 Hg 2.1527657 -0.0662478 0.2839384 -0.0684627 1.5836204 0.4483485 0.2882594 0.3344625 1.7473154 26 Hg 1.7667086 -0.4001805 -0.0800864 -0.5676117 1.1799143 -0.2815382 -0.0281385 -0.3043288 2.2879855 27 Hg 2.1527657 0.0662478 0.2839384 0.0684627 1.5836204 -0.4483485 0.2882594 -0.3344625 1.7473154 28 Hg 1.5836204 0.4483485 -0.0684627 0.3344625 1.7473154 0.2882594 -0.0662478 0.2839384 2.1527657 29 P -0.6392402 0.2621856 -0.4112757 0.4112757 -0.6392402 -0.2621856 -0.2621856 -0.4112757 -0.6392402 30 P -0.6179103 -0.1875336 0.2094789 -0.2094789 -0.6179103 -0.1875336 0.1875336 -0.2094789 -0.6179103 31 P -0.4759349 0.1350719 0.2838406 0.2838406 -0.4759349 0.1350719 0.1350719 0.2838406 -0.4759349 32 P -0.5794169 0.2223006 0.3565803 0.3565803 -0.5794169 0.2223006 0.2223006 0.3565803 -0.5794169 33 P -0.6392402 -0.2621856 0.4112757 -0.4112757 -0.6392402 -0.2621856 0.2621856 -0.4112757 -0.6392402 34 P -0.6179103 0.1875336 0.2094789 0.2094789 -0.6179103 0.1875336 0.1875336 0.2094789 -0.6179103 35 P -0.4759349 -0.1350719 -0.2838406 -0.2838406 -0.4759349 0.1350719 -0.1350719 0.2838406 -0.4759349 36 P -0.4759349 -0.1350719 0.2838406 -0.2838406 -0.4759349 -0.1350719 0.1350719 -0.2838406 -0.4759349 37 P -0.6392402 -0.2621856 -0.4112757 -0.4112757 -0.6392402 0.2621856 -0.2621856 0.4112757 -0.6392402 38 P -0.6179103 -0.1875336 -0.2094789 -0.2094789 -0.6179103 0.1875336 -0.1875336 0.2094789 -0.6179103 39 P -0.6392402 0.2621856 0.4112757 0.4112757 -0.6392402 0.2621856 0.2621856 0.4112757 -0.6392402 40 P -0.5794169 -0.2223006 0.3565803 -0.3565803 -0.5794169 -0.2223006 0.2223006 -0.3565803 -0.5794169 41 P -0.6179103 0.1875336 -0.2094789 0.2094789 -0.6179103 -0.1875336 -0.1875336 -0.2094789 -0.6179103 42 P -0.5794169 0.2223006 -0.3565803 0.3565803 -0.5794169 -0.2223006 -0.2223006 -0.3565803 -0.5794169 43 P -0.5794169 -0.2223006 -0.3565803 -0.3565803 -0.5794169 0.2223006 -0.2223006 0.3565803 -0.5794169 44 P -0.4759349 0.1350719 -0.2838406 0.2838406 -0.4759349 -0.1350719 -0.1350719 -0.2838406 -0.4759349 45 Cl -1.2638325 0.3273902 -0.2604561 0.2388325 -2.1984686 -0.1918009 -0.1367768 -0.1895797 -2.5692455 46 Cl -1.2638325 -0.3273902 0.2604561 -0.2388325 -2.1984686 -0.1918009 0.1367768 -0.1895797 -2.5692455 47 Cl -1.6025086 -0.0154405 0.0844871 0.0831961 -1.8207986 -0.2316584 0.1203073 -0.1415036 -2.1661098 48 Cl -2.1661098 0.1203073 0.1415036 0.0844871 -1.6025086 0.0154405 0.2316584 -0.0831961 -1.8207986 49 Cl -1.8207986 0.2316584 0.0831961 0.1415036 -2.1661098 -0.1203073 -0.0154405 -0.0844871 -1.6025086 50 Cl -1.8207986 -0.2316584 0.0831961 -0.1415036 -2.1661098 0.1203073 -0.0154405 0.0844871 -1.6025086 51 Cl -1.6025086 0.0154405 0.0844871 -0.0831961 -1.8207986 0.2316584 0.1203073 0.1415036 -2.1661098 52 Cl -2.1984686 0.1918009 0.2388325 0.1895797 -2.5692455 0.1367768 0.3273902 0.2604561 -1.2638325 53 Cl -2.5692455 0.1367768 -0.1895797 0.2604561 -1.2638325 -0.3273902 -0.1918009 -0.2388325 -2.1984686 54 Cl -2.5692455 0.1367768 0.1895797 0.2604561 -1.2638325 0.3273902 0.1918009 0.2388325 -2.1984686 55 Cl -1.6025086 -0.0154405 -0.0844871 0.0831961 -1.8207986 0.2316584 -0.1203073 0.1415036 -2.1661098 56 Cl -1.6025086 0.0154405 -0.0844871 -0.0831961 -1.8207986 -0.2316584 -0.1203073 -0.1415036 -2.1661098 57 Cl -2.1661098 0.1203073 -0.1415036 0.0844871 -1.6025086 -0.0154405 -0.2316584 0.0831961 -1.8207986 58 Cl -1.2638325 -0.3273902 -0.2604561 -0.2388325 -2.1984686 0.1918009 -0.1367768 0.1895797 -2.5692455 59 Cl -2.1984686 -0.1918009 -0.2388325 -0.1895797 -2.5692455 0.1367768 -0.3273902 0.2604561 -1.2638325 60 Cl -2.1984686 0.1918009 -0.2388325 0.1895797 -2.5692455 -0.1367768 -0.3273902 -0.2604561 -1.2638325 61 Cl -1.2638325 0.3273902 0.2604561 0.2388325 -2.1984686 0.1918009 0.1367768 0.1895797 -2.5692455 62 Cl -1.8207986 0.2316584 -0.0831961 0.1415036 -2.1661098 0.1203073 0.0154405 0.0844871 -1.6025086 63 Cl -2.5692455 -0.1367768 -0.1895797 -0.2604561 -1.2638325 0.3273902 -0.1918009 0.2388325 -2.1984686 64 Cl -2.1661098 -0.1203073 -0.1415036 -0.0844871 -1.6025086 0.0154405 -0.2316584 -0.0831961 -1.8207986 65 Cl -2.1661098 -0.1203073 0.1415036 -0.0844871 -1.6025086 -0.0154405 0.2316584 0.0831961 -1.8207986 66 Cl -2.1984686 -0.1918009 0.2388325 -0.1895797 -2.5692455 -0.1367768 0.3273902 -0.2604561 -1.2638325 67 Cl -2.5692455 -0.1367768 0.1895797 -0.2604561 -1.2638325 -0.3273902 0.1918009 -0.2388325 -2.1984686 68 Cl -1.8207986 -0.2316584 -0.0831961 -0.1415036 -2.1661098 -0.1203073 0.0154405 -0.0844871 -1.6025086 ---------------------------------------------------------------------------- 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: 204/204 Permutation basis: 20706/20706 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1768 Number of blocks in projector: 1768 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 1156 Use submatrix version of eigh solver. (1) Block: 500 / 1156 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 1156 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1156 / 1156 (1) 138 eigenvectors found. (1) Complementary block size: 84 (1) Compute compressed projector. (1) Use standard solver. (1) 50 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 612 / 612 (1) 104 eigenvectors found. (1) Complementary block size: 25 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. Tree of FC basis block matrices: - (1768, 1717), data: False |-- (612, 595), data: False |-- (612, 8), data: (612, 25) @ (25, 8) |-- (112, 104), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (1156, 1122), data: False |-- (1156, 50), data: (1156, 84) @ (84, 50) |-- (156, 138), data: True |-- (500, 468), data: False |-- (500, 26), data: (500, 58) @ (58, 26) |-- (250, 224), data: True |-- (250, 218), data: True |-- (500, 466), data: False |-- (500, 30), data: (500, 64) @ (64, 30) |-- (250, 220), data: True |-- (250, 216), data: True ----- Solver_atoms: 1 -- 68 / 68 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 720 - Time: 1.663 Solver_block: 200 / 720 - Time: 1.647 Solver_block: 300 / 720 - Time: 1.653 Solver_block: 400 / 720 - Time: 1.645 Solver_block: 500 / 720 - Time: 1.645 Solver_block: 600 / 720 - Time: 1.646 Solver_block: 700 / 720 - Time: 1.650 Solver_block: 720 / 720 - Time: 0.411 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 12.014 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 204/204 Permutation basis: 20706/20706 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1768 Number of blocks in projector: 1768 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 1156 Use submatrix version of eigh solver. (1) Block: 500 / 1156 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 1156 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1156 / 1156 (1) 138 eigenvectors found. (1) Complementary block size: 84 (1) Compute compressed projector. (1) Use standard solver. (1) 50 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 612 / 612 (1) 104 eigenvectors found. (1) Complementary block size: 25 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. Tree of FC basis block matrices: - (1768, 1717), data: False |-- (612, 595), data: False |-- (612, 8), data: (612, 25) @ (25, 8) |-- (112, 104), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (1156, 1122), data: False |-- (1156, 50), data: (1156, 84) @ (84, 50) |-- (156, 138), data: True |-- (500, 468), data: False |-- (500, 26), data: (500, 58) @ (58, 26) |-- (250, 224), data: True |-- (250, 218), data: True |-- (500, 466), data: False |-- (500, 30), data: (500, 64) @ (64, 30) |-- (250, 220), data: True |-- (250, 216), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:08:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:08:51]------------------------- 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: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.872192869999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.872192869999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.872192869999997 Atomic positions (fractional): 1 Sn 0.72261594863828 0.72261594863828 0.72261594863828 118.710 2 Sn 0.77738405136172 0.27738405136173 0.22261594863827 118.710 3 Sn 0.22261594863827 0.77738405136172 0.27738405136173 118.710 4 Sn 0.27738405136173 0.22261594863827 0.77738405136172 118.710 5 Hg 0.97200109567722 0.01501090018649 0.76044760968806 200.590 6 Hg 0.97761109231401 0.76274612410346 0.46466407170309 200.590 7 Hg 0.52799890432278 0.98498909981351 0.26044760968806 200.590 8 Hg 0.48498909981351 0.23955239031194 0.47200109567722 200.590 9 Hg 0.73955239031194 0.02799890432278 0.51501090018649 200.590 10 Hg 0.26044760968806 0.52799890432278 0.98498909981351 200.590 11 Hg 0.98498909981351 0.26044760968806 0.52799890432278 200.590 12 Hg 0.02799890432278 0.51501090018649 0.73955239031194 200.590 13 Hg 0.02238890768599 0.26274612410346 0.03533592829691 200.590 14 Hg 0.52238890768599 0.23725387589654 0.96466407170309 200.590 15 Hg 0.51501090018649 0.73955239031194 0.02799890432278 200.590 16 Hg 0.23955239031194 0.47200109567722 0.48498909981351 200.590 17 Hg 0.26274612410346 0.03533592829691 0.02238890768599 200.590 18 Hg 0.01501090018649 0.76044760968806 0.97200109567722 200.590 19 Hg 0.53533592829691 0.47761109231401 0.73725387589654 200.590 20 Hg 0.47761109231401 0.73725387589654 0.53533592829691 200.590 21 Hg 0.03533592829691 0.02238890768599 0.26274612410346 200.590 22 Hg 0.76044760968806 0.97200109567722 0.01501090018649 200.590 23 Hg 0.73725387589654 0.53533592829691 0.47761109231401 200.590 24 Hg 0.46466407170309 0.97761109231401 0.76274612410346 200.590 25 Hg 0.23725387589654 0.96466407170309 0.52238890768599 200.590 26 Hg 0.47200109567722 0.48498909981351 0.23955239031194 200.590 27 Hg 0.76274612410346 0.46466407170309 0.97761109231401 200.590 28 Hg 0.96466407170309 0.52238890768599 0.23725387589654 200.590 29 P 0.43715008902271 0.93715008902271 0.56284991097729 30.974 30 P 0.56451151989711 0.93548848010289 0.06451151989711 30.974 31 P 0.95694297918286 0.95694297918286 0.95694297918286 30.974 32 P 0.54207446250351 0.54207446250351 0.54207446250351 30.974 33 P 0.93715008902271 0.56284991097729 0.43715008902271 30.974 34 P 0.43548848010289 0.43548848010289 0.43548848010289 30.974 35 P 0.45694297918286 0.54305702081714 0.04305702081714 30.974 36 P 0.04305702081714 0.45694297918286 0.54305702081714 30.974 37 P 0.56284991097729 0.43715008902271 0.93715008902271 30.974 38 P 0.93548848010289 0.06451151989711 0.56451151989711 30.974 39 P 0.06284991097729 0.06284991097729 0.06284991097729 30.974 40 P 0.45792553749649 0.04207446250351 0.95792553749649 30.974 41 P 0.06451151989711 0.56451151989711 0.93548848010289 30.974 42 P 0.95792553749649 0.45792553749649 0.04207446250351 30.974 43 P 0.04207446250351 0.95792553749649 0.45792553749649 30.974 44 P 0.54305702081714 0.04305702081714 0.45694297918286 30.974 45 Cl 0.02669047909274 0.26361769051896 0.29733971569624 35.453 46 Cl 0.52669047909274 0.23638230948104 0.70266028430376 35.453 47 Cl 0.74291978402853 0.29220099720904 0.44115915986982 35.453 48 Cl 0.05884084013018 0.25708021597147 0.79220099720904 35.453 49 Cl 0.70779900279096 0.94115915986982 0.75708021597147 35.453 50 Cl 0.29220099720904 0.44115915986982 0.74291978402853 35.453 51 Cl 0.25708021597147 0.79220099720904 0.05884084013018 35.453 52 Cl 0.73638230948104 0.79733971569624 0.47330952090726 35.453 53 Cl 0.70266028430376 0.52669047909274 0.23638230948104 35.453 54 Cl 0.79733971569624 0.47330952090726 0.73638230948104 35.453 55 Cl 0.75708021597147 0.70779900279096 0.94115915986982 35.453 56 Cl 0.24291978402853 0.20779900279096 0.55884084013018 35.453 57 Cl 0.44115915986982 0.74291978402853 0.29220099720904 35.453 58 Cl 0.97330952090726 0.76361769051896 0.20266028430377 35.453 59 Cl 0.23638230948104 0.70266028430376 0.52669047909274 35.453 60 Cl 0.76361769051896 0.20266028430377 0.97330952090726 35.453 61 Cl 0.47330952090726 0.73638230948104 0.79733971569624 35.453 62 Cl 0.79220099720904 0.05884084013018 0.25708021597147 35.453 63 Cl 0.29733971569624 0.02669047909274 0.26361769051896 35.453 64 Cl 0.55884084013018 0.24291978402853 0.20779900279096 35.453 65 Cl 0.94115915986982 0.75708021597147 0.70779900279096 35.453 66 Cl 0.26361769051896 0.29733971569624 0.02669047909274 35.453 67 Cl 0.20266028430377 0.97330952090726 0.76361769051896 35.453 68 Cl 0.20779900279096 0.55884084013018 0.24291978402853 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.872192869999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.872192869999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.872192869999997 Atomic positions (fractional): 1 Sn 0.72261594863828 0.72261594863828 0.72261594863828 118.710 > 1 2 Sn 0.77738405136172 0.27738405136173 0.22261594863827 118.710 > 2 3 Sn 0.22261594863827 0.77738405136172 0.27738405136173 118.710 > 3 4 Sn 0.27738405136173 0.22261594863827 0.77738405136172 118.710 > 4 5 Hg 0.97200109567722 0.01501090018649 0.76044760968806 200.590 > 5 6 Hg 0.97761109231401 0.76274612410346 0.46466407170309 200.590 > 6 7 Hg 0.52799890432278 0.98498909981351 0.26044760968806 200.590 > 7 8 Hg 0.48498909981351 0.23955239031194 0.47200109567722 200.590 > 8 9 Hg 0.73955239031194 0.02799890432278 0.51501090018649 200.590 > 9 10 Hg 0.26044760968806 0.52799890432278 0.98498909981351 200.590 > 10 11 Hg 0.98498909981351 0.26044760968806 0.52799890432278 200.590 > 11 12 Hg 0.02799890432278 0.51501090018649 0.73955239031194 200.590 > 12 13 Hg 0.02238890768599 0.26274612410346 0.03533592829691 200.590 > 13 14 Hg 0.52238890768599 0.23725387589654 0.96466407170309 200.590 > 14 15 Hg 0.51501090018649 0.73955239031194 0.02799890432278 200.590 > 15 16 Hg 0.23955239031194 0.47200109567722 0.48498909981351 200.590 > 16 17 Hg 0.26274612410346 0.03533592829691 0.02238890768599 200.590 > 17 18 Hg 0.01501090018649 0.76044760968806 0.97200109567722 200.590 > 18 19 Hg 0.53533592829691 0.47761109231401 0.73725387589654 200.590 > 19 20 Hg 0.47761109231401 0.73725387589654 0.53533592829691 200.590 > 20 21 Hg 0.03533592829691 0.02238890768599 0.26274612410346 200.590 > 21 22 Hg 0.76044760968806 0.97200109567722 0.01501090018649 200.590 > 22 23 Hg 0.73725387589654 0.53533592829691 0.47761109231401 200.590 > 23 24 Hg 0.46466407170309 0.97761109231401 0.76274612410346 200.590 > 24 25 Hg 0.23725387589654 0.96466407170309 0.52238890768599 200.590 > 25 26 Hg 0.47200109567722 0.48498909981351 0.23955239031194 200.590 > 26 27 Hg 0.76274612410346 0.46466407170309 0.97761109231401 200.590 > 27 28 Hg 0.96466407170309 0.52238890768599 0.23725387589654 200.590 > 28 29 P 0.43715008902271 0.93715008902271 0.56284991097729 30.974 > 29 30 P 0.56451151989711 0.93548848010289 0.06451151989711 30.974 > 30 31 P 0.95694297918286 0.95694297918286 0.95694297918286 30.974 > 31 32 P 0.54207446250351 0.54207446250351 0.54207446250351 30.974 > 32 33 P 0.93715008902271 0.56284991097729 0.43715008902271 30.974 > 33 34 P 0.43548848010289 0.43548848010289 0.43548848010289 30.974 > 34 35 P 0.45694297918286 0.54305702081714 0.04305702081714 30.974 > 35 36 P 0.04305702081714 0.45694297918286 0.54305702081714 30.974 > 36 37 P 0.56284991097729 0.43715008902271 0.93715008902271 30.974 > 37 38 P 0.93548848010289 0.06451151989711 0.56451151989711 30.974 > 38 39 P 0.06284991097729 0.06284991097729 0.06284991097729 30.974 > 39 40 P 0.45792553749649 0.04207446250351 0.95792553749649 30.974 > 40 41 P 0.06451151989711 0.56451151989711 0.93548848010289 30.974 > 41 42 P 0.95792553749649 0.45792553749649 0.04207446250351 30.974 > 42 43 P 0.04207446250351 0.95792553749649 0.45792553749649 30.974 > 43 44 P 0.54305702081714 0.04305702081714 0.45694297918286 30.974 > 44 45 Cl 0.02669047909274 0.26361769051896 0.29733971569624 35.453 > 45 46 Cl 0.52669047909274 0.23638230948104 0.70266028430376 35.453 > 46 47 Cl 0.74291978402853 0.29220099720904 0.44115915986982 35.453 > 47 48 Cl 0.05884084013018 0.25708021597147 0.79220099720904 35.453 > 48 49 Cl 0.70779900279096 0.94115915986982 0.75708021597147 35.453 > 49 50 Cl 0.29220099720904 0.44115915986982 0.74291978402853 35.453 > 50 51 Cl 0.25708021597147 0.79220099720904 0.05884084013018 35.453 > 51 52 Cl 0.73638230948104 0.79733971569624 0.47330952090726 35.453 > 52 53 Cl 0.70266028430376 0.52669047909274 0.23638230948104 35.453 > 53 54 Cl 0.79733971569624 0.47330952090726 0.73638230948104 35.453 > 54 55 Cl 0.75708021597147 0.70779900279096 0.94115915986982 35.453 > 55 56 Cl 0.24291978402853 0.20779900279096 0.55884084013018 35.453 > 56 57 Cl 0.44115915986982 0.74291978402853 0.29220099720904 35.453 > 57 58 Cl 0.97330952090726 0.76361769051896 0.20266028430377 35.453 > 58 59 Cl 0.23638230948104 0.70266028430376 0.52669047909274 35.453 > 59 60 Cl 0.76361769051896 0.20266028430377 0.97330952090726 35.453 > 60 61 Cl 0.47330952090726 0.73638230948104 0.79733971569624 35.453 > 61 62 Cl 0.79220099720904 0.05884084013018 0.25708021597147 35.453 > 62 63 Cl 0.29733971569624 0.02669047909274 0.26361769051896 35.453 > 63 64 Cl 0.55884084013018 0.24291978402853 0.20779900279096 35.453 > 64 65 Cl 0.94115915986982 0.75708021597147 0.70779900279096 35.453 > 65 66 Cl 0.26361769051896 0.29733971569624 0.02669047909274 35.453 > 66 67 Cl 0.20266028430377 0.97330952090726 0.76361769051896 35.453 > 67 68 Cl 0.20779900279096 0.55884084013018 0.24291978402853 35.453 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.5957264 0.0000000 0.0000000 0.0000000 7.5957264 0.0000000 0.0000000 0.0000000 7.5957264 -------------------------- Born effective charges -------------------------- 1 Sn 3.2151560 -0.3146319 -0.1996675 -0.1996675 3.2151560 -0.3146319 -0.3146319 -0.1996675 3.2151560 2 Sn 3.2151560 -0.3146319 0.1996675 -0.1996675 3.2151560 0.3146319 0.3146319 0.1996675 3.2151560 3 Sn 3.2151560 0.3146319 0.1996675 0.1996675 3.2151560 -0.3146319 0.3146319 -0.1996675 3.2151560 4 Sn 3.2151560 0.3146319 -0.1996675 0.1996675 3.2151560 0.3146319 -0.3146319 0.1996675 3.2151560 5 Hg 1.7667086 0.4001805 0.0800864 0.5676117 1.1799143 -0.2815382 0.0281385 -0.3043288 2.2879855 6 Hg 1.7473154 0.2882594 -0.3344625 0.2839384 2.1527657 0.0662478 -0.4483485 0.0684627 1.5836204 7 Hg 1.7667086 0.4001805 -0.0800864 0.5676117 1.1799143 0.2815382 -0.0281385 0.3043288 2.2879855 8 Hg 1.1799143 -0.2815382 -0.5676117 -0.3043288 2.2879855 -0.0281385 -0.4001805 -0.0800864 1.7667086 9 Hg 2.2879855 0.0281385 0.3043288 0.0800864 1.7667086 -0.4001805 0.2815382 -0.5676117 1.1799143 10 Hg 2.2879855 -0.0281385 0.3043288 -0.0800864 1.7667086 0.4001805 0.2815382 0.5676117 1.1799143 11 Hg 1.1799143 0.2815382 0.5676117 0.3043288 2.2879855 -0.0281385 0.4001805 -0.0800864 1.7667086 12 Hg 1.7667086 -0.4001805 0.0800864 -0.5676117 1.1799143 0.2815382 0.0281385 0.3043288 2.2879855 13 Hg 1.7473154 -0.2882594 -0.3344625 -0.2839384 2.1527657 -0.0662478 -0.4483485 -0.0684627 1.5836204 14 Hg 1.7473154 0.2882594 0.3344625 0.2839384 2.1527657 -0.0662478 0.4483485 -0.0684627 1.5836204 15 Hg 1.1799143 0.2815382 -0.5676117 0.3043288 2.2879855 0.0281385 -0.4001805 0.0800864 1.7667086 16 Hg 2.2879855 -0.0281385 -0.3043288 -0.0800864 1.7667086 -0.4001805 -0.2815382 -0.5676117 1.1799143 17 Hg 2.1527657 -0.0662478 -0.2839384 -0.0684627 1.5836204 -0.4483485 -0.2882594 -0.3344625 1.7473154 18 Hg 1.1799143 -0.2815382 0.5676117 -0.3043288 2.2879855 0.0281385 0.4001805 0.0800864 1.7667086 19 Hg 1.5836204 0.4483485 0.0684627 0.3344625 1.7473154 -0.2882594 0.0662478 -0.2839384 2.1527657 20 Hg 1.7473154 -0.2882594 0.3344625 -0.2839384 2.1527657 0.0662478 0.4483485 0.0684627 1.5836204 21 Hg 1.5836204 -0.4483485 -0.0684627 -0.3344625 1.7473154 -0.2882594 -0.0662478 -0.2839384 2.1527657 22 Hg 2.2879855 0.0281385 -0.3043288 0.0800864 1.7667086 0.4001805 -0.2815382 0.5676117 1.1799143 23 Hg 2.1527657 0.0662478 -0.2839384 0.0684627 1.5836204 0.4483485 -0.2882594 0.3344625 1.7473154 24 Hg 1.5836204 -0.4483485 0.0684627 -0.3344625 1.7473154 0.2882594 0.0662478 0.2839384 2.1527657 25 Hg 2.1527657 -0.0662478 0.2839384 -0.0684627 1.5836204 0.4483485 0.2882594 0.3344625 1.7473154 26 Hg 1.7667086 -0.4001805 -0.0800864 -0.5676117 1.1799143 -0.2815382 -0.0281385 -0.3043288 2.2879855 27 Hg 2.1527657 0.0662478 0.2839384 0.0684627 1.5836204 -0.4483485 0.2882594 -0.3344625 1.7473154 28 Hg 1.5836204 0.4483485 -0.0684627 0.3344625 1.7473154 0.2882594 -0.0662478 0.2839384 2.1527657 29 P -0.6392402 0.2621856 -0.4112757 0.4112757 -0.6392402 -0.2621856 -0.2621856 -0.4112757 -0.6392402 30 P -0.6179103 -0.1875336 0.2094789 -0.2094789 -0.6179103 -0.1875336 0.1875336 -0.2094789 -0.6179103 31 P -0.4759349 0.1350719 0.2838406 0.2838406 -0.4759349 0.1350719 0.1350719 0.2838406 -0.4759349 32 P -0.5794169 0.2223006 0.3565803 0.3565803 -0.5794169 0.2223006 0.2223006 0.3565803 -0.5794169 33 P -0.6392402 -0.2621856 0.4112757 -0.4112757 -0.6392402 -0.2621856 0.2621856 -0.4112757 -0.6392402 34 P -0.6179103 0.1875336 0.2094789 0.2094789 -0.6179103 0.1875336 0.1875336 0.2094789 -0.6179103 35 P -0.4759349 -0.1350719 -0.2838406 -0.2838406 -0.4759349 0.1350719 -0.1350719 0.2838406 -0.4759349 36 P -0.4759349 -0.1350719 0.2838406 -0.2838406 -0.4759349 -0.1350719 0.1350719 -0.2838406 -0.4759349 37 P -0.6392402 -0.2621856 -0.4112757 -0.4112757 -0.6392402 0.2621856 -0.2621856 0.4112757 -0.6392402 38 P -0.6179103 -0.1875336 -0.2094789 -0.2094789 -0.6179103 0.1875336 -0.1875336 0.2094789 -0.6179103 39 P -0.6392402 0.2621856 0.4112757 0.4112757 -0.6392402 0.2621856 0.2621856 0.4112757 -0.6392402 40 P -0.5794169 -0.2223006 0.3565803 -0.3565803 -0.5794169 -0.2223006 0.2223006 -0.3565803 -0.5794169 41 P -0.6179103 0.1875336 -0.2094789 0.2094789 -0.6179103 -0.1875336 -0.1875336 -0.2094789 -0.6179103 42 P -0.5794169 0.2223006 -0.3565803 0.3565803 -0.5794169 -0.2223006 -0.2223006 -0.3565803 -0.5794169 43 P -0.5794169 -0.2223006 -0.3565803 -0.3565803 -0.5794169 0.2223006 -0.2223006 0.3565803 -0.5794169 44 P -0.4759349 0.1350719 -0.2838406 0.2838406 -0.4759349 -0.1350719 -0.1350719 -0.2838406 -0.4759349 45 Cl -1.2638325 0.3273902 -0.2604561 0.2388325 -2.1984686 -0.1918009 -0.1367768 -0.1895797 -2.5692455 46 Cl -1.2638325 -0.3273902 0.2604561 -0.2388325 -2.1984686 -0.1918009 0.1367768 -0.1895797 -2.5692455 47 Cl -1.6025086 -0.0154405 0.0844871 0.0831961 -1.8207986 -0.2316584 0.1203073 -0.1415036 -2.1661098 48 Cl -2.1661098 0.1203073 0.1415036 0.0844871 -1.6025086 0.0154405 0.2316584 -0.0831961 -1.8207986 49 Cl -1.8207986 0.2316584 0.0831961 0.1415036 -2.1661098 -0.1203073 -0.0154405 -0.0844871 -1.6025086 50 Cl -1.8207986 -0.2316584 0.0831961 -0.1415036 -2.1661098 0.1203073 -0.0154405 0.0844871 -1.6025086 51 Cl -1.6025086 0.0154405 0.0844871 -0.0831961 -1.8207986 0.2316584 0.1203073 0.1415036 -2.1661098 52 Cl -2.1984686 0.1918009 0.2388325 0.1895797 -2.5692455 0.1367768 0.3273902 0.2604561 -1.2638325 53 Cl -2.5692455 0.1367768 -0.1895797 0.2604561 -1.2638325 -0.3273902 -0.1918009 -0.2388325 -2.1984686 54 Cl -2.5692455 0.1367768 0.1895797 0.2604561 -1.2638325 0.3273902 0.1918009 0.2388325 -2.1984686 55 Cl -1.6025086 -0.0154405 -0.0844871 0.0831961 -1.8207986 0.2316584 -0.1203073 0.1415036 -2.1661098 56 Cl -1.6025086 0.0154405 -0.0844871 -0.0831961 -1.8207986 -0.2316584 -0.1203073 -0.1415036 -2.1661098 57 Cl -2.1661098 0.1203073 -0.1415036 0.0844871 -1.6025086 -0.0154405 -0.2316584 0.0831961 -1.8207986 58 Cl -1.2638325 -0.3273902 -0.2604561 -0.2388325 -2.1984686 0.1918009 -0.1367768 0.1895797 -2.5692455 59 Cl -2.1984686 -0.1918009 -0.2388325 -0.1895797 -2.5692455 0.1367768 -0.3273902 0.2604561 -1.2638325 60 Cl -2.1984686 0.1918009 -0.2388325 0.1895797 -2.5692455 -0.1367768 -0.3273902 -0.2604561 -1.2638325 61 Cl -1.2638325 0.3273902 0.2604561 0.2388325 -2.1984686 0.1918009 0.1367768 0.1895797 -2.5692455 62 Cl -1.8207986 0.2316584 -0.0831961 0.1415036 -2.1661098 0.1203073 0.0154405 0.0844871 -1.6025086 63 Cl -2.5692455 -0.1367768 -0.1895797 -0.2604561 -1.2638325 0.3273902 -0.1918009 0.2388325 -2.1984686 64 Cl -2.1661098 -0.1203073 -0.1415036 -0.0844871 -1.6025086 0.0154405 -0.2316584 -0.0831961 -1.8207986 65 Cl -2.1661098 -0.1203073 0.1415036 -0.0844871 -1.6025086 -0.0154405 0.2316584 0.0831961 -1.8207986 66 Cl -2.1984686 -0.1918009 0.2388325 -0.1895797 -2.5692455 -0.1367768 0.3273902 -0.2604561 -1.2638325 67 Cl -2.5692455 -0.1367768 0.1895797 -0.2604561 -1.2638325 -0.3273902 0.1918009 -0.2388325 -2.1984686 68 Cl -1.8207986 -0.2316584 -0.0831961 -0.1415036 -2.1661098 -0.1203073 0.0154405 -0.0844871 -1.6025086 ---------------------------------------------------------------------------- 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] 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[ 6, 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] Computing fc3[ 30, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 32, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 45, 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[ 47, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:09:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:09:09]------------------------- 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: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.872192869999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.872192869999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.872192869999997 Atomic positions (fractional): 1 Sn 0.72261594863828 0.72261594863828 0.72261594863828 118.710 2 Sn 0.77738405136172 0.27738405136173 0.22261594863827 118.710 3 Sn 0.22261594863827 0.77738405136172 0.27738405136173 118.710 4 Sn 0.27738405136173 0.22261594863827 0.77738405136172 118.710 5 Hg 0.97200109567722 0.01501090018649 0.76044760968806 200.590 6 Hg 0.97761109231401 0.76274612410346 0.46466407170309 200.590 7 Hg 0.52799890432278 0.98498909981351 0.26044760968806 200.590 8 Hg 0.48498909981351 0.23955239031194 0.47200109567722 200.590 9 Hg 0.73955239031194 0.02799890432278 0.51501090018649 200.590 10 Hg 0.26044760968806 0.52799890432278 0.98498909981351 200.590 11 Hg 0.98498909981351 0.26044760968806 0.52799890432278 200.590 12 Hg 0.02799890432278 0.51501090018649 0.73955239031194 200.590 13 Hg 0.02238890768599 0.26274612410346 0.03533592829691 200.590 14 Hg 0.52238890768599 0.23725387589654 0.96466407170309 200.590 15 Hg 0.51501090018649 0.73955239031194 0.02799890432278 200.590 16 Hg 0.23955239031194 0.47200109567722 0.48498909981351 200.590 17 Hg 0.26274612410346 0.03533592829691 0.02238890768599 200.590 18 Hg 0.01501090018649 0.76044760968806 0.97200109567722 200.590 19 Hg 0.53533592829691 0.47761109231401 0.73725387589654 200.590 20 Hg 0.47761109231401 0.73725387589654 0.53533592829691 200.590 21 Hg 0.03533592829691 0.02238890768599 0.26274612410346 200.590 22 Hg 0.76044760968806 0.97200109567722 0.01501090018649 200.590 23 Hg 0.73725387589654 0.53533592829691 0.47761109231401 200.590 24 Hg 0.46466407170309 0.97761109231401 0.76274612410346 200.590 25 Hg 0.23725387589654 0.96466407170309 0.52238890768599 200.590 26 Hg 0.47200109567722 0.48498909981351 0.23955239031194 200.590 27 Hg 0.76274612410346 0.46466407170309 0.97761109231401 200.590 28 Hg 0.96466407170309 0.52238890768599 0.23725387589654 200.590 29 P 0.43715008902271 0.93715008902271 0.56284991097729 30.974 30 P 0.56451151989711 0.93548848010289 0.06451151989711 30.974 31 P 0.95694297918286 0.95694297918286 0.95694297918286 30.974 32 P 0.54207446250351 0.54207446250351 0.54207446250351 30.974 33 P 0.93715008902271 0.56284991097729 0.43715008902271 30.974 34 P 0.43548848010289 0.43548848010289 0.43548848010289 30.974 35 P 0.45694297918286 0.54305702081714 0.04305702081714 30.974 36 P 0.04305702081714 0.45694297918286 0.54305702081714 30.974 37 P 0.56284991097729 0.43715008902271 0.93715008902271 30.974 38 P 0.93548848010289 0.06451151989711 0.56451151989711 30.974 39 P 0.06284991097729 0.06284991097729 0.06284991097729 30.974 40 P 0.45792553749649 0.04207446250351 0.95792553749649 30.974 41 P 0.06451151989711 0.56451151989711 0.93548848010289 30.974 42 P 0.95792553749649 0.45792553749649 0.04207446250351 30.974 43 P 0.04207446250351 0.95792553749649 0.45792553749649 30.974 44 P 0.54305702081714 0.04305702081714 0.45694297918286 30.974 45 Cl 0.02669047909274 0.26361769051896 0.29733971569624 35.453 46 Cl 0.52669047909274 0.23638230948104 0.70266028430376 35.453 47 Cl 0.74291978402853 0.29220099720904 0.44115915986982 35.453 48 Cl 0.05884084013018 0.25708021597147 0.79220099720904 35.453 49 Cl 0.70779900279096 0.94115915986982 0.75708021597147 35.453 50 Cl 0.29220099720904 0.44115915986982 0.74291978402853 35.453 51 Cl 0.25708021597147 0.79220099720904 0.05884084013018 35.453 52 Cl 0.73638230948104 0.79733971569624 0.47330952090726 35.453 53 Cl 0.70266028430376 0.52669047909274 0.23638230948104 35.453 54 Cl 0.79733971569624 0.47330952090726 0.73638230948104 35.453 55 Cl 0.75708021597147 0.70779900279096 0.94115915986982 35.453 56 Cl 0.24291978402853 0.20779900279096 0.55884084013018 35.453 57 Cl 0.44115915986982 0.74291978402853 0.29220099720904 35.453 58 Cl 0.97330952090726 0.76361769051896 0.20266028430377 35.453 59 Cl 0.23638230948104 0.70266028430376 0.52669047909274 35.453 60 Cl 0.76361769051896 0.20266028430377 0.97330952090726 35.453 61 Cl 0.47330952090726 0.73638230948104 0.79733971569624 35.453 62 Cl 0.79220099720904 0.05884084013018 0.25708021597147 35.453 63 Cl 0.29733971569624 0.02669047909274 0.26361769051896 35.453 64 Cl 0.55884084013018 0.24291978402853 0.20779900279096 35.453 65 Cl 0.94115915986982 0.75708021597147 0.70779900279096 35.453 66 Cl 0.26361769051896 0.29733971569624 0.02669047909274 35.453 67 Cl 0.20266028430377 0.97330952090726 0.76361769051896 35.453 68 Cl 0.20779900279096 0.55884084013018 0.24291978402853 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.872192869999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.872192869999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.872192869999997 Atomic positions (fractional): 1 Sn 0.72261594863828 0.72261594863828 0.72261594863828 118.710 > 1 2 Sn 0.77738405136172 0.27738405136173 0.22261594863827 118.710 > 2 3 Sn 0.22261594863827 0.77738405136172 0.27738405136173 118.710 > 3 4 Sn 0.27738405136173 0.22261594863827 0.77738405136172 118.710 > 4 5 Hg 0.97200109567722 0.01501090018649 0.76044760968806 200.590 > 5 6 Hg 0.97761109231401 0.76274612410346 0.46466407170309 200.590 > 6 7 Hg 0.52799890432278 0.98498909981351 0.26044760968806 200.590 > 7 8 Hg 0.48498909981351 0.23955239031194 0.47200109567722 200.590 > 8 9 Hg 0.73955239031194 0.02799890432278 0.51501090018649 200.590 > 9 10 Hg 0.26044760968806 0.52799890432278 0.98498909981351 200.590 > 10 11 Hg 0.98498909981351 0.26044760968806 0.52799890432278 200.590 > 11 12 Hg 0.02799890432278 0.51501090018649 0.73955239031194 200.590 > 12 13 Hg 0.02238890768599 0.26274612410346 0.03533592829691 200.590 > 13 14 Hg 0.52238890768599 0.23725387589654 0.96466407170309 200.590 > 14 15 Hg 0.51501090018649 0.73955239031194 0.02799890432278 200.590 > 15 16 Hg 0.23955239031194 0.47200109567722 0.48498909981351 200.590 > 16 17 Hg 0.26274612410346 0.03533592829691 0.02238890768599 200.590 > 17 18 Hg 0.01501090018649 0.76044760968806 0.97200109567722 200.590 > 18 19 Hg 0.53533592829691 0.47761109231401 0.73725387589654 200.590 > 19 20 Hg 0.47761109231401 0.73725387589654 0.53533592829691 200.590 > 20 21 Hg 0.03533592829691 0.02238890768599 0.26274612410346 200.590 > 21 22 Hg 0.76044760968806 0.97200109567722 0.01501090018649 200.590 > 22 23 Hg 0.73725387589654 0.53533592829691 0.47761109231401 200.590 > 23 24 Hg 0.46466407170309 0.97761109231401 0.76274612410346 200.590 > 24 25 Hg 0.23725387589654 0.96466407170309 0.52238890768599 200.590 > 25 26 Hg 0.47200109567722 0.48498909981351 0.23955239031194 200.590 > 26 27 Hg 0.76274612410346 0.46466407170309 0.97761109231401 200.590 > 27 28 Hg 0.96466407170309 0.52238890768599 0.23725387589654 200.590 > 28 29 P 0.43715008902271 0.93715008902271 0.56284991097729 30.974 > 29 30 P 0.56451151989711 0.93548848010289 0.06451151989711 30.974 > 30 31 P 0.95694297918286 0.95694297918286 0.95694297918286 30.974 > 31 32 P 0.54207446250351 0.54207446250351 0.54207446250351 30.974 > 32 33 P 0.93715008902271 0.56284991097729 0.43715008902271 30.974 > 33 34 P 0.43548848010289 0.43548848010289 0.43548848010289 30.974 > 34 35 P 0.45694297918286 0.54305702081714 0.04305702081714 30.974 > 35 36 P 0.04305702081714 0.45694297918286 0.54305702081714 30.974 > 36 37 P 0.56284991097729 0.43715008902271 0.93715008902271 30.974 > 37 38 P 0.93548848010289 0.06451151989711 0.56451151989711 30.974 > 38 39 P 0.06284991097729 0.06284991097729 0.06284991097729 30.974 > 39 40 P 0.45792553749649 0.04207446250351 0.95792553749649 30.974 > 40 41 P 0.06451151989711 0.56451151989711 0.93548848010289 30.974 > 41 42 P 0.95792553749649 0.45792553749649 0.04207446250351 30.974 > 42 43 P 0.04207446250351 0.95792553749649 0.45792553749649 30.974 > 43 44 P 0.54305702081714 0.04305702081714 0.45694297918286 30.974 > 44 45 Cl 0.02669047909274 0.26361769051896 0.29733971569624 35.453 > 45 46 Cl 0.52669047909274 0.23638230948104 0.70266028430376 35.453 > 46 47 Cl 0.74291978402853 0.29220099720904 0.44115915986982 35.453 > 47 48 Cl 0.05884084013018 0.25708021597147 0.79220099720904 35.453 > 48 49 Cl 0.70779900279096 0.94115915986982 0.75708021597147 35.453 > 49 50 Cl 0.29220099720904 0.44115915986982 0.74291978402853 35.453 > 50 51 Cl 0.25708021597147 0.79220099720904 0.05884084013018 35.453 > 51 52 Cl 0.73638230948104 0.79733971569624 0.47330952090726 35.453 > 52 53 Cl 0.70266028430376 0.52669047909274 0.23638230948104 35.453 > 53 54 Cl 0.79733971569624 0.47330952090726 0.73638230948104 35.453 > 54 55 Cl 0.75708021597147 0.70779900279096 0.94115915986982 35.453 > 55 56 Cl 0.24291978402853 0.20779900279096 0.55884084013018 35.453 > 56 57 Cl 0.44115915986982 0.74291978402853 0.29220099720904 35.453 > 57 58 Cl 0.97330952090726 0.76361769051896 0.20266028430377 35.453 > 58 59 Cl 0.23638230948104 0.70266028430376 0.52669047909274 35.453 > 59 60 Cl 0.76361769051896 0.20266028430377 0.97330952090726 35.453 > 60 61 Cl 0.47330952090726 0.73638230948104 0.79733971569624 35.453 > 61 62 Cl 0.79220099720904 0.05884084013018 0.25708021597147 35.453 > 62 63 Cl 0.29733971569624 0.02669047909274 0.26361769051896 35.453 > 63 64 Cl 0.55884084013018 0.24291978402853 0.20779900279096 35.453 > 64 65 Cl 0.94115915986982 0.75708021597147 0.70779900279096 35.453 > 65 66 Cl 0.26361769051896 0.29733971569624 0.02669047909274 35.453 > 66 67 Cl 0.20266028430377 0.97330952090726 0.76361769051896 35.453 > 67 68 Cl 0.20779900279096 0.55884084013018 0.24291978402853 35.453 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.5957264 0.0000000 0.0000000 0.0000000 7.5957264 0.0000000 0.0000000 0.0000000 7.5957264 -------------------------- Born effective charges -------------------------- 1 Sn 3.2151560 -0.3146319 -0.1996675 -0.1996675 3.2151560 -0.3146319 -0.3146319 -0.1996675 3.2151560 2 Sn 3.2151560 -0.3146319 0.1996675 -0.1996675 3.2151560 0.3146319 0.3146319 0.1996675 3.2151560 3 Sn 3.2151560 0.3146319 0.1996675 0.1996675 3.2151560 -0.3146319 0.3146319 -0.1996675 3.2151560 4 Sn 3.2151560 0.3146319 -0.1996675 0.1996675 3.2151560 0.3146319 -0.3146319 0.1996675 3.2151560 5 Hg 1.7667086 0.4001805 0.0800864 0.5676117 1.1799143 -0.2815382 0.0281385 -0.3043288 2.2879855 6 Hg 1.7473154 0.2882594 -0.3344625 0.2839384 2.1527657 0.0662478 -0.4483485 0.0684627 1.5836204 7 Hg 1.7667086 0.4001805 -0.0800864 0.5676117 1.1799143 0.2815382 -0.0281385 0.3043288 2.2879855 8 Hg 1.1799143 -0.2815382 -0.5676117 -0.3043288 2.2879855 -0.0281385 -0.4001805 -0.0800864 1.7667086 9 Hg 2.2879855 0.0281385 0.3043288 0.0800864 1.7667086 -0.4001805 0.2815382 -0.5676117 1.1799143 10 Hg 2.2879855 -0.0281385 0.3043288 -0.0800864 1.7667086 0.4001805 0.2815382 0.5676117 1.1799143 11 Hg 1.1799143 0.2815382 0.5676117 0.3043288 2.2879855 -0.0281385 0.4001805 -0.0800864 1.7667086 12 Hg 1.7667086 -0.4001805 0.0800864 -0.5676117 1.1799143 0.2815382 0.0281385 0.3043288 2.2879855 13 Hg 1.7473154 -0.2882594 -0.3344625 -0.2839384 2.1527657 -0.0662478 -0.4483485 -0.0684627 1.5836204 14 Hg 1.7473154 0.2882594 0.3344625 0.2839384 2.1527657 -0.0662478 0.4483485 -0.0684627 1.5836204 15 Hg 1.1799143 0.2815382 -0.5676117 0.3043288 2.2879855 0.0281385 -0.4001805 0.0800864 1.7667086 16 Hg 2.2879855 -0.0281385 -0.3043288 -0.0800864 1.7667086 -0.4001805 -0.2815382 -0.5676117 1.1799143 17 Hg 2.1527657 -0.0662478 -0.2839384 -0.0684627 1.5836204 -0.4483485 -0.2882594 -0.3344625 1.7473154 18 Hg 1.1799143 -0.2815382 0.5676117 -0.3043288 2.2879855 0.0281385 0.4001805 0.0800864 1.7667086 19 Hg 1.5836204 0.4483485 0.0684627 0.3344625 1.7473154 -0.2882594 0.0662478 -0.2839384 2.1527657 20 Hg 1.7473154 -0.2882594 0.3344625 -0.2839384 2.1527657 0.0662478 0.4483485 0.0684627 1.5836204 21 Hg 1.5836204 -0.4483485 -0.0684627 -0.3344625 1.7473154 -0.2882594 -0.0662478 -0.2839384 2.1527657 22 Hg 2.2879855 0.0281385 -0.3043288 0.0800864 1.7667086 0.4001805 -0.2815382 0.5676117 1.1799143 23 Hg 2.1527657 0.0662478 -0.2839384 0.0684627 1.5836204 0.4483485 -0.2882594 0.3344625 1.7473154 24 Hg 1.5836204 -0.4483485 0.0684627 -0.3344625 1.7473154 0.2882594 0.0662478 0.2839384 2.1527657 25 Hg 2.1527657 -0.0662478 0.2839384 -0.0684627 1.5836204 0.4483485 0.2882594 0.3344625 1.7473154 26 Hg 1.7667086 -0.4001805 -0.0800864 -0.5676117 1.1799143 -0.2815382 -0.0281385 -0.3043288 2.2879855 27 Hg 2.1527657 0.0662478 0.2839384 0.0684627 1.5836204 -0.4483485 0.2882594 -0.3344625 1.7473154 28 Hg 1.5836204 0.4483485 -0.0684627 0.3344625 1.7473154 0.2882594 -0.0662478 0.2839384 2.1527657 29 P -0.6392402 0.2621856 -0.4112757 0.4112757 -0.6392402 -0.2621856 -0.2621856 -0.4112757 -0.6392402 30 P -0.6179103 -0.1875336 0.2094789 -0.2094789 -0.6179103 -0.1875336 0.1875336 -0.2094789 -0.6179103 31 P -0.4759349 0.1350719 0.2838406 0.2838406 -0.4759349 0.1350719 0.1350719 0.2838406 -0.4759349 32 P -0.5794169 0.2223006 0.3565803 0.3565803 -0.5794169 0.2223006 0.2223006 0.3565803 -0.5794169 33 P -0.6392402 -0.2621856 0.4112757 -0.4112757 -0.6392402 -0.2621856 0.2621856 -0.4112757 -0.6392402 34 P -0.6179103 0.1875336 0.2094789 0.2094789 -0.6179103 0.1875336 0.1875336 0.2094789 -0.6179103 35 P -0.4759349 -0.1350719 -0.2838406 -0.2838406 -0.4759349 0.1350719 -0.1350719 0.2838406 -0.4759349 36 P -0.4759349 -0.1350719 0.2838406 -0.2838406 -0.4759349 -0.1350719 0.1350719 -0.2838406 -0.4759349 37 P -0.6392402 -0.2621856 -0.4112757 -0.4112757 -0.6392402 0.2621856 -0.2621856 0.4112757 -0.6392402 38 P -0.6179103 -0.1875336 -0.2094789 -0.2094789 -0.6179103 0.1875336 -0.1875336 0.2094789 -0.6179103 39 P -0.6392402 0.2621856 0.4112757 0.4112757 -0.6392402 0.2621856 0.2621856 0.4112757 -0.6392402 40 P -0.5794169 -0.2223006 0.3565803 -0.3565803 -0.5794169 -0.2223006 0.2223006 -0.3565803 -0.5794169 41 P -0.6179103 0.1875336 -0.2094789 0.2094789 -0.6179103 -0.1875336 -0.1875336 -0.2094789 -0.6179103 42 P -0.5794169 0.2223006 -0.3565803 0.3565803 -0.5794169 -0.2223006 -0.2223006 -0.3565803 -0.5794169 43 P -0.5794169 -0.2223006 -0.3565803 -0.3565803 -0.5794169 0.2223006 -0.2223006 0.3565803 -0.5794169 44 P -0.4759349 0.1350719 -0.2838406 0.2838406 -0.4759349 -0.1350719 -0.1350719 -0.2838406 -0.4759349 45 Cl -1.2638325 0.3273902 -0.2604561 0.2388325 -2.1984686 -0.1918009 -0.1367768 -0.1895797 -2.5692455 46 Cl -1.2638325 -0.3273902 0.2604561 -0.2388325 -2.1984686 -0.1918009 0.1367768 -0.1895797 -2.5692455 47 Cl -1.6025086 -0.0154405 0.0844871 0.0831961 -1.8207986 -0.2316584 0.1203073 -0.1415036 -2.1661098 48 Cl -2.1661098 0.1203073 0.1415036 0.0844871 -1.6025086 0.0154405 0.2316584 -0.0831961 -1.8207986 49 Cl -1.8207986 0.2316584 0.0831961 0.1415036 -2.1661098 -0.1203073 -0.0154405 -0.0844871 -1.6025086 50 Cl -1.8207986 -0.2316584 0.0831961 -0.1415036 -2.1661098 0.1203073 -0.0154405 0.0844871 -1.6025086 51 Cl -1.6025086 0.0154405 0.0844871 -0.0831961 -1.8207986 0.2316584 0.1203073 0.1415036 -2.1661098 52 Cl -2.1984686 0.1918009 0.2388325 0.1895797 -2.5692455 0.1367768 0.3273902 0.2604561 -1.2638325 53 Cl -2.5692455 0.1367768 -0.1895797 0.2604561 -1.2638325 -0.3273902 -0.1918009 -0.2388325 -2.1984686 54 Cl -2.5692455 0.1367768 0.1895797 0.2604561 -1.2638325 0.3273902 0.1918009 0.2388325 -2.1984686 55 Cl -1.6025086 -0.0154405 -0.0844871 0.0831961 -1.8207986 0.2316584 -0.1203073 0.1415036 -2.1661098 56 Cl -1.6025086 0.0154405 -0.0844871 -0.0831961 -1.8207986 -0.2316584 -0.1203073 -0.1415036 -2.1661098 57 Cl -2.1661098 0.1203073 -0.1415036 0.0844871 -1.6025086 -0.0154405 -0.2316584 0.0831961 -1.8207986 58 Cl -1.2638325 -0.3273902 -0.2604561 -0.2388325 -2.1984686 0.1918009 -0.1367768 0.1895797 -2.5692455 59 Cl -2.1984686 -0.1918009 -0.2388325 -0.1895797 -2.5692455 0.1367768 -0.3273902 0.2604561 -1.2638325 60 Cl -2.1984686 0.1918009 -0.2388325 0.1895797 -2.5692455 -0.1367768 -0.3273902 -0.2604561 -1.2638325 61 Cl -1.2638325 0.3273902 0.2604561 0.2388325 -2.1984686 0.1918009 0.1367768 0.1895797 -2.5692455 62 Cl -1.8207986 0.2316584 -0.0831961 0.1415036 -2.1661098 0.1203073 0.0154405 0.0844871 -1.6025086 63 Cl -2.5692455 -0.1367768 -0.1895797 -0.2604561 -1.2638325 0.3273902 -0.1918009 0.2388325 -2.1984686 64 Cl -2.1661098 -0.1203073 -0.1415036 -0.0844871 -1.6025086 0.0154405 -0.2316584 -0.0831961 -1.8207986 65 Cl -2.1661098 -0.1203073 0.1415036 -0.0844871 -1.6025086 -0.0154405 0.2316584 0.0831961 -1.8207986 66 Cl -2.1984686 -0.1918009 0.2388325 -0.1895797 -2.5692455 -0.1367768 0.3273902 -0.2604561 -1.2638325 67 Cl -2.5692455 -0.1367768 0.1895797 -0.2604561 -1.2638325 -0.3273902 0.1918009 -0.2388325 -2.1984686 68 Cl -1.8207986 -0.2316584 -0.0831961 -0.1415036 -2.1661098 -0.1203073 0.0154405 -0.0844871 -1.6025086 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.35, Number of G-points: 305, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.585 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.895 ( 0.000 0.000 0.000) 0.000 0.895 ( 0.000 0.000 0.000) 0.000 0.985 ( 0.000 0.000 0.000) 0.000 0.985 ( 0.000 0.000 0.000) 0.000 0.985 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.267 ( 0.000 0.000 0.000) 0.000 1.267 ( 0.000 0.000 0.000) 0.000 1.267 ( 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 1.294 ( 0.000 0.000 0.000) 0.000 1.326 ( 0.000 0.000 0.000) 0.000 1.326 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.860 ( 0.000 0.000 0.000) 0.000 2.860 ( 0.000 0.000 0.000) 0.000 2.984 ( 0.000 0.000 0.000) 0.000 2.984 ( 0.000 0.000 0.000) 0.000 2.984 ( 0.000 0.000 0.000) 0.000 3.032 ( 0.000 0.000 0.000) 0.000 3.032 ( 0.000 0.000 0.000) 0.000 3.032 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.849 ( 0.000 0.000 0.000) 0.000 3.849 ( 0.000 0.000 0.000) 0.000 3.849 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 4.165 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.328 ( 0.000 0.000 0.000) 0.000 4.328 ( 0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.478 ( 0.000 0.000 0.000) 0.000 4.478 ( 0.000 0.000 0.000) 0.000 4.478 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.774 ( 0.000 0.000 0.000) 0.000 4.774 ( 0.000 0.000 0.000) 0.000 4.774 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.964 ( 0.000 0.000 0.000) 0.000 5.064 ( 0.000 0.000 0.000) 0.000 5.064 ( 0.000 0.000 0.000) 0.000 5.064 ( 0.000 0.000 0.000) 0.000 5.349 ( 0.000 0.000 0.000) 0.000 5.349 ( 0.000 0.000 0.000) 0.000 5.349 ( 0.000 0.000 0.000) 0.000 5.405 ( 0.000 0.000 0.000) 0.000 5.405 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 6.413 ( 0.000 0.000 0.000) 0.000 6.524 ( 0.000 0.000 0.000) 0.000 6.524 ( 0.000 0.000 0.000) 0.000 6.524 ( 0.000 0.000 0.000) 0.000 6.547 ( 0.000 0.000 0.000) 0.000 6.757 ( 0.000 0.000 0.000) 0.000 6.757 ( 0.000 0.000 0.000) 0.000 6.757 ( 0.000 0.000 0.000) 0.000 7.207 ( 0.000 0.000 0.000) 0.000 7.207 ( 0.000 0.000 0.000) 0.000 7.207 ( 0.000 0.000 0.000) 0.000 7.451 ( 0.000 0.000 0.000) 0.000 9.544 ( 0.000 0.000 0.000) 0.000 9.544 ( 0.000 0.000 0.000) 0.000 9.544 ( 0.000 0.000 0.000) 0.000 9.549 ( 0.000 0.000 0.000) 0.000 9.549 ( 0.000 0.000 0.000) 0.000 9.734 ( 0.000 0.000 0.000) 0.000 9.734 ( 0.000 0.000 0.000) 0.000 9.734 ( 0.000 0.000 0.000) 0.000 9.998 ( 0.000 0.000 0.000) 0.000 9.998 ( 0.000 0.000 0.000) 0.000 9.998 ( 0.000 0.000 0.000) 0.000 10.125 ( 0.000 0.000 0.000) 0.000 10.125 ( 0.000 0.000 0.000) 0.000 10.180 ( 0.000 0.000 0.000) 0.000 10.180 ( 0.000 0.000 0.000) 0.000 10.180 ( 0.000 0.000 0.000) 0.000 10.689 ( 0.000 0.000 0.000) 0.000 10.689 ( 0.000 0.000 0.000) 0.000 10.689 ( 0.000 0.000 0.000) 0.000 10.812 ( 0.000 0.000 0.000) 0.000 10.812 ( 0.000 0.000 0.000) 0.000 10.895 ( 0.000 0.000 0.000) 0.000 10.895 ( 0.000 0.000 0.000) 0.000 10.895 ( 0.000 0.000 0.000) 0.000 11.244 ( 0.000 0.000 0.000) 0.000 11.244 ( 0.000 0.000 0.000) 0.000 11.244 ( 0.000 0.000 0.000) 0.000 11.352 ( 0.000 0.000 0.000) 0.000 11.352 ( 0.000 0.000 0.000) 0.000 11.391 ( 0.000 0.000 0.000) 0.000 11.391 ( 0.000 0.000 0.000) 0.000 11.391 ( 0.000 0.000 0.000) 0.000 13.731 ( 0.000 0.000 0.000) 0.000 13.737 ( 0.000 0.000 0.000) 0.000 13.737 ( 0.000 0.000 0.000) 0.000 13.737 ( 0.000 0.000 0.000) 0.000 14.274 ( 0.000 0.000 0.000) 0.000 14.278 ( 0.000 0.000 0.000) 0.000 14.278 ( 0.000 0.000 0.000) 0.000 14.278 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( 13.329 0.000 0.000) 13.329 0.303 ( 13.167 0.000 0.000) 13.167 0.634 ( 4.202 0.000 0.000) 4.202 0.668 ( 21.456 0.000 0.000) 21.456 0.775 ( -6.616 0.000 0.000) 6.616 0.858 ( -2.746 0.000 0.000) 2.746 0.880 ( 0.802 0.000 0.000) 0.802 0.888 ( 1.379 0.000 0.000) 1.379 0.960 ( -1.439 0.000 0.000) 1.439 0.966 ( 2.603 0.000 0.000) 2.603 0.995 ( -1.873 0.000 0.000) 1.873 1.032 ( 0.986 0.000 0.000) 0.986 1.033 ( 2.390 0.000 0.000) 2.390 1.034 ( 0.152 0.000 0.000) 0.152 1.075 ( 0.086 0.000 0.000) 0.086 1.083 ( -2.296 0.000 0.000) 2.296 1.119 ( 1.881 0.000 0.000) 1.881 1.132 ( -5.638 0.000 0.000) 5.638 1.164 ( 2.565 0.000 0.000) 2.565 1.200 ( -2.028 0.000 0.000) 2.028 1.210 ( -0.475 0.000 0.000) 0.475 1.225 ( -0.602 0.000 0.000) 0.602 1.242 ( -0.551 0.000 0.000) 0.551 1.244 ( -3.379 0.000 0.000) 3.379 1.281 ( -0.422 0.000 0.000) 0.422 1.289 ( -0.653 0.000 0.000) 0.653 1.302 ( 0.742 0.000 0.000) 0.742 1.317 ( 0.511 0.000 0.000) 0.511 1.333 ( -1.423 0.000 0.000) 1.423 1.338 ( -0.965 0.000 0.000) 0.965 1.347 ( -1.257 0.000 0.000) 1.257 1.378 ( 0.879 0.000 0.000) 0.879 1.393 ( -2.257 0.000 0.000) 2.257 1.419 ( 0.856 0.000 0.000) 0.856 1.429 ( -1.522 0.000 0.000) 1.522 1.433 ( 3.574 0.000 0.000) 3.574 1.446 ( 1.659 0.000 0.000) 1.659 1.472 ( 1.964 0.000 0.000) 1.964 1.484 ( -1.333 0.000 0.000) 1.333 1.485 ( 1.054 0.000 0.000) 1.054 1.497 ( 2.021 0.000 0.000) 2.021 1.523 ( 1.801 0.000 0.000) 1.801 1.538 ( -0.700 0.000 0.000) 0.700 1.546 ( 1.076 0.000 0.000) 1.076 1.547 ( -0.632 0.000 0.000) 0.632 1.576 ( -1.310 0.000 0.000) 1.310 1.578 ( -1.265 0.000 0.000) 1.265 1.624 ( -1.103 0.000 0.000) 1.103 1.643 ( -2.802 0.000 0.000) 2.802 1.675 ( 3.675 0.000 0.000) 3.675 1.678 ( 2.296 0.000 0.000) 2.296 1.698 ( 1.371 0.000 0.000) 1.371 1.707 ( 4.457 0.000 0.000) 4.457 1.745 ( 2.448 0.000 0.000) 2.448 1.756 ( 1.413 0.000 0.000) 1.413 1.760 ( 3.715 0.000 0.000) 3.715 1.791 ( 0.695 0.000 0.000) 0.695 1.812 ( 6.495 0.000 0.000) 6.495 1.848 ( -0.059 0.000 0.000) 0.059 1.868 ( 0.443 0.000 0.000) 0.443 1.913 ( 4.823 0.000 0.000) 4.823 2.005 ( 5.751 0.000 0.000) 5.751 2.010 ( -4.792 0.000 0.000) 4.792 2.069 ( -4.103 0.000 0.000) 4.103 2.092 ( -4.774 0.000 0.000) 4.774 2.123 ( -0.824 0.000 0.000) 0.824 2.161 ( -0.590 0.000 0.000) 0.590 2.182 ( -0.731 0.000 0.000) 0.731 2.190 ( 0.331 0.000 0.000) 0.331 2.216 ( 1.296 0.000 0.000) 1.296 2.225 ( -1.379 0.000 0.000) 1.379 2.231 ( -0.619 0.000 0.000) 0.619 2.264 ( -0.670 0.000 0.000) 0.670 2.351 ( -2.741 0.000 0.000) 2.741 2.442 ( 3.494 0.000 0.000) 3.494 2.473 ( 5.060 0.000 0.000) 5.060 2.573 ( -1.402 0.000 0.000) 1.402 2.763 ( -1.474 0.000 0.000) 1.474 2.807 ( 1.255 0.000 0.000) 1.255 2.845 ( 1.884 0.000 0.000) 1.884 2.854 ( 0.142 0.000 0.000) 0.142 2.868 ( 0.421 0.000 0.000) 0.421 2.907 ( -7.816 0.000 0.000) 7.816 2.947 ( -0.495 0.000 0.000) 0.495 2.955 ( -1.843 0.000 0.000) 1.843 3.014 ( -0.102 0.000 0.000) 0.102 3.024 ( 1.746 0.000 0.000) 1.746 3.069 ( 2.967 0.000 0.000) 2.967 3.111 ( 3.056 0.000 0.000) 3.056 3.117 ( 2.564 0.000 0.000) 2.564 3.119 ( -2.866 0.000 0.000) 2.866 3.182 ( 3.790 0.000 0.000) 3.790 3.196 ( 1.517 0.000 0.000) 1.517 3.204 ( 2.707 0.000 0.000) 2.707 3.231 ( -1.242 0.000 0.000) 1.242 3.249 ( 4.195 0.000 0.000) 4.195 3.273 ( -2.727 0.000 0.000) 2.727 3.280 ( -0.152 0.000 0.000) 0.152 3.307 ( 1.562 0.000 0.000) 1.562 3.317 ( -1.090 0.000 0.000) 1.090 3.343 ( -1.559 0.000 0.000) 1.559 3.360 ( -1.102 0.000 0.000) 1.102 3.393 ( -5.429 0.000 0.000) 5.429 3.446 ( -3.648 0.000 0.000) 3.648 3.455 ( 5.250 0.000 0.000) 5.250 3.464 ( -2.799 0.000 0.000) 2.799 3.530 ( -0.051 0.000 0.000) 0.051 3.549 ( -0.126 0.000 0.000) 0.126 3.556 ( 2.353 0.000 0.000) 2.353 3.615 ( -1.553 0.000 0.000) 1.553 3.627 ( -2.958 0.000 0.000) 2.958 3.636 ( 2.035 0.000 0.000) 2.035 3.702 ( 2.148 0.000 0.000) 2.148 3.807 ( -3.057 0.000 0.000) 3.057 3.833 ( -0.993 0.000 0.000) 0.993 3.843 ( -1.442 0.000 0.000) 1.442 3.937 ( -4.283 0.000 0.000) 4.283 3.954 ( -1.238 0.000 0.000) 1.238 3.992 ( -1.675 0.000 0.000) 1.675 4.076 ( -7.493 0.000 0.000) 7.493 4.244 ( 0.281 0.000 0.000) 0.281 4.260 ( 1.526 0.000 0.000) 1.526 4.289 ( -1.841 0.000 0.000) 1.841 4.317 ( -0.898 0.000 0.000) 0.898 4.326 ( 0.470 0.000 0.000) 0.470 4.336 ( 0.524 0.000 0.000) 0.524 4.363 ( 2.104 0.000 0.000) 2.104 4.429 ( 0.073 0.000 0.000) 0.073 4.471 ( 0.190 0.000 0.000) 0.190 4.487 ( 0.060 0.000 0.000) 0.060 4.501 ( 1.086 0.000 0.000) 1.086 4.565 ( -3.153 0.000 0.000) 3.153 4.627 ( 1.408 0.000 0.000) 1.408 4.720 ( -2.788 0.000 0.000) 2.788 4.782 ( 2.105 0.000 0.000) 2.105 4.809 ( 1.663 0.000 0.000) 1.663 4.810 ( 1.313 0.000 0.000) 1.313 4.889 ( -1.950 0.000 0.000) 1.950 4.914 ( -0.343 0.000 0.000) 0.343 4.924 ( -1.549 0.000 0.000) 1.549 4.991 ( 1.205 0.000 0.000) 1.205 5.052 ( -1.258 0.000 0.000) 1.258 5.070 ( 0.762 0.000 0.000) 0.762 5.109 ( -0.590 0.000 0.000) 0.590 5.340 ( 0.405 0.000 0.000) 0.405 5.381 ( 1.602 0.000 0.000) 1.602 5.390 ( -1.206 0.000 0.000) 1.206 5.407 ( 0.045 0.000 0.000) 0.045 5.442 ( 1.172 0.000 0.000) 1.172 5.483 ( -0.660 0.000 0.000) 0.660 5.517 ( 0.715 0.000 0.000) 0.715 5.600 ( -2.334 0.000 0.000) 2.334 6.432 ( 1.535 0.000 0.000) 1.535 6.500 ( -1.338 0.000 0.000) 1.338 6.544 ( 0.847 0.000 0.000) 0.847 6.572 ( 0.561 0.000 0.000) 0.561 6.610 ( 2.619 0.000 0.000) 2.619 6.742 ( -1.375 0.000 0.000) 1.375 6.788 ( 2.220 0.000 0.000) 2.220 6.788 ( 2.224 0.000 0.000) 2.224 7.194 ( -0.875 0.000 0.000) 0.875 7.203 ( -1.307 0.000 0.000) 1.307 7.243 ( 3.152 0.000 0.000) 3.152 7.416 ( -3.192 0.000 0.000) 3.192 9.523 ( -0.500 0.000 0.000) 0.500 9.538 ( -0.787 0.000 0.000) 0.787 9.567 ( 2.228 0.000 0.000) 2.228 9.589 ( 2.643 0.000 0.000) 2.643 9.591 ( 3.311 0.000 0.000) 3.311 9.703 ( -2.578 0.000 0.000) 2.578 9.740 ( -0.068 0.000 0.000) 0.068 9.767 ( 2.673 0.000 0.000) 2.673 9.924 ( -5.414 0.000 0.000) 5.414 9.970 ( -3.167 0.000 0.000) 3.167 10.006 ( 0.430 0.000 0.000) 0.430 10.080 ( -2.455 0.000 0.000) 2.455 10.120 ( -3.347 0.000 0.000) 3.347 10.124 ( -1.161 0.000 0.000) 1.161 10.158 ( -3.567 0.000 0.000) 3.567 10.184 ( -0.949 0.000 0.000) 0.949 10.709 ( 1.832 0.000 0.000) 1.832 10.741 ( 4.142 0.000 0.000) 4.142 10.750 ( 3.802 0.000 0.000) 3.802 10.807 ( 0.215 0.000 0.000) 0.215 10.861 ( 0.677 0.000 0.000) 0.677 10.890 ( -0.131 0.000 0.000) 0.131 10.923 ( 5.171 0.000 0.000) 5.171 10.986 ( 6.865 0.000 0.000) 6.865 11.194 ( -4.123 0.000 0.000) 4.123 11.237 ( -1.140 0.000 0.000) 1.140 11.265 ( 1.559 0.000 0.000) 1.559 11.315 ( -2.680 0.000 0.000) 2.680 11.355 ( -0.444 0.000 0.000) 0.444 11.362 ( -2.473 0.000 0.000) 2.473 11.373 ( -0.929 0.000 0.000) 0.929 11.388 ( -0.255 0.000 0.000) 0.255 13.731 ( 0.056 0.000 0.000) 0.056 13.735 ( -0.089 0.000 0.000) 0.089 13.737 ( -0.008 0.000 0.000) 0.008 13.737 ( -0.007 0.000 0.000) 0.007 14.274 ( 0.024 0.000 0.000) 0.024 14.277 ( -0.080 0.000 0.000) 0.080 14.278 ( -0.012 0.000 0.000) 0.012 14.278 ( -0.015 0.000 0.000) 0.015 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -11.405 0.000 0.000) 11.405 0.532 ( 11.405 0.000 0.000) 11.405 0.555 ( -10.448 0.000 0.000) 10.448 0.555 ( 10.448 0.000 0.000) 10.448 0.851 ( -2.405 0.000 0.000) 2.405 0.851 ( 2.405 0.000 0.000) 2.405 0.917 ( -0.669 0.000 0.000) 0.669 0.917 ( 0.669 0.000 0.000) 0.669 0.970 ( -2.812 0.000 0.000) 2.812 0.970 ( 2.812 0.000 0.000) 2.812 0.992 ( -1.862 0.000 0.000) 1.862 0.992 ( 1.862 0.000 0.000) 1.862 1.046 ( -0.928 0.000 0.000) 0.928 1.046 ( 0.928 0.000 0.000) 0.928 1.088 ( -1.132 0.000 0.000) 1.132 1.088 ( 1.132 0.000 0.000) 1.132 1.142 ( -1.267 0.000 0.000) 1.267 1.142 ( 1.267 0.000 0.000) 1.267 1.167 ( -2.826 0.000 0.000) 2.826 1.167 ( 2.826 0.000 0.000) 2.826 1.198 ( -0.281 0.000 0.000) 0.281 1.198 ( 0.281 0.000 0.000) 0.281 1.212 ( -1.068 0.000 0.000) 1.068 1.212 ( 1.068 0.000 0.000) 1.068 1.286 ( -0.435 0.000 0.000) 0.435 1.286 ( 0.435 0.000 0.000) 0.435 1.305 ( -1.392 0.000 0.000) 1.392 1.305 ( 1.392 0.000 0.000) 1.392 1.316 ( -0.812 0.000 0.000) 0.812 1.316 ( 0.812 0.000 0.000) 0.812 1.361 ( -0.942 0.000 0.000) 0.942 1.361 ( 0.942 0.000 0.000) 0.942 1.418 ( -1.849 0.000 0.000) 1.849 1.418 ( 1.849 0.000 0.000) 1.849 1.441 ( -4.150 0.000 0.000) 4.150 1.441 ( 4.150 0.000 0.000) 4.150 1.475 ( -3.211 0.000 0.000) 3.211 1.475 ( 3.211 0.000 0.000) 3.211 1.500 ( -0.293 0.000 0.000) 0.293 1.500 ( 0.293 0.000 0.000) 0.293 1.509 ( -0.575 0.000 0.000) 0.575 1.509 ( 0.575 0.000 0.000) 0.575 1.531 ( -0.898 0.000 0.000) 0.898 1.531 ( 0.898 0.000 0.000) 0.898 1.585 ( -1.712 0.000 0.000) 1.712 1.585 ( 1.712 0.000 0.000) 1.712 1.593 ( -0.527 0.000 0.000) 0.527 1.593 ( 0.527 0.000 0.000) 0.527 1.673 ( -6.373 0.000 0.000) 6.373 1.673 ( 6.373 0.000 0.000) 6.373 1.715 ( -1.394 0.000 0.000) 1.394 1.715 ( 1.394 0.000 0.000) 1.394 1.749 ( -0.065 0.000 0.000) 0.065 1.749 ( 0.065 0.000 0.000) 0.065 1.817 ( -2.958 0.000 0.000) 2.958 1.817 ( 2.958 0.000 0.000) 2.958 1.870 ( -4.454 0.000 0.000) 4.454 1.870 ( 4.454 0.000 0.000) 4.454 1.887 ( -7.289 0.000 0.000) 7.289 1.887 ( 7.289 0.000 0.000) 7.289 1.937 ( -3.756 0.000 0.000) 3.756 1.937 ( 3.756 0.000 0.000) 3.756 1.977 ( -0.941 0.000 0.000) 0.941 1.977 ( 0.941 0.000 0.000) 0.941 2.120 ( -3.234 0.000 0.000) 3.234 2.120 ( 3.234 0.000 0.000) 3.234 2.168 ( -0.905 0.000 0.000) 0.905 2.168 ( 0.905 0.000 0.000) 0.905 2.192 ( -1.056 0.000 0.000) 1.056 2.192 ( 1.056 0.000 0.000) 1.056 2.217 ( -1.129 0.000 0.000) 1.129 2.217 ( 1.129 0.000 0.000) 1.129 2.281 ( -3.460 0.000 0.000) 3.460 2.281 ( 3.460 0.000 0.000) 3.460 2.515 ( -3.251 0.000 0.000) 3.251 2.515 ( 3.251 0.000 0.000) 3.251 2.637 ( -9.547 0.000 0.000) 9.547 2.637 ( 9.547 0.000 0.000) 9.547 2.813 ( -0.070 0.000 0.000) 0.070 2.813 ( 0.070 0.000 0.000) 0.070 2.866 ( -0.039 0.000 0.000) 0.039 2.866 ( 0.039 0.000 0.000) 0.039 2.908 ( -2.851 0.000 0.000) 2.851 2.908 ( 2.851 0.000 0.000) 2.851 2.984 ( -3.085 0.000 0.000) 3.085 2.984 ( 3.085 0.000 0.000) 3.085 3.067 ( -1.964 0.000 0.000) 1.964 3.067 ( 1.964 0.000 0.000) 1.964 3.166 ( -0.352 0.000 0.000) 0.352 3.166 ( 0.352 0.000 0.000) 0.352 3.190 ( -0.773 0.000 0.000) 0.773 3.190 ( 0.773 0.000 0.000) 0.773 3.221 ( -5.521 0.000 0.000) 5.521 3.221 ( 5.521 0.000 0.000) 5.521 3.236 ( -2.108 0.000 0.000) 2.108 3.236 ( 2.108 0.000 0.000) 2.108 3.254 ( -0.936 0.000 0.000) 0.936 3.254 ( 0.936 0.000 0.000) 0.936 3.295 ( -0.902 0.000 0.000) 0.902 3.295 ( 0.902 0.000 0.000) 0.902 3.324 ( -1.348 0.000 0.000) 1.348 3.324 ( 1.348 0.000 0.000) 1.348 3.364 ( -4.843 0.000 0.000) 4.843 3.364 ( 4.843 0.000 0.000) 4.843 3.458 ( -6.579 0.000 0.000) 6.579 3.458 ( 6.579 0.000 0.000) 6.579 3.552 ( -0.064 0.000 0.000) 0.064 3.552 ( 0.064 0.000 0.000) 0.064 3.620 ( -0.402 0.000 0.000) 0.402 3.620 ( 0.402 0.000 0.000) 0.402 3.627 ( -7.258 0.000 0.000) 7.258 3.627 ( 7.258 0.000 0.000) 7.258 3.745 ( -6.426 0.000 0.000) 6.426 3.745 ( 6.426 0.000 0.000) 6.426 3.845 ( -2.717 0.000 0.000) 2.717 3.845 ( 2.717 0.000 0.000) 2.717 3.885 ( -7.777 0.000 0.000) 7.777 3.885 ( 7.777 0.000 0.000) 7.777 3.965 ( -1.862 0.000 0.000) 1.862 3.965 ( 1.862 0.000 0.000) 1.862 4.256 ( -1.079 0.000 0.000) 1.079 4.256 ( 1.079 0.000 0.000) 1.079 4.292 ( -1.426 0.000 0.000) 1.426 4.292 ( 1.426 0.000 0.000) 1.426 4.339 ( -0.400 0.000 0.000) 0.400 4.339 ( 0.400 0.000 0.000) 0.400 4.410 ( -1.947 0.000 0.000) 1.947 4.410 ( 1.947 0.000 0.000) 1.947 4.481 ( -0.654 0.000 0.000) 0.654 4.481 ( 0.654 0.000 0.000) 0.654 4.519 ( -0.965 0.000 0.000) 0.965 4.519 ( 0.965 0.000 0.000) 0.965 4.666 ( -2.252 0.000 0.000) 2.252 4.666 ( 2.252 0.000 0.000) 2.252 4.825 ( -0.560 0.000 0.000) 0.560 4.825 ( 0.560 0.000 0.000) 0.560 4.839 ( -2.106 0.000 0.000) 2.106 4.839 ( 2.106 0.000 0.000) 2.106 4.906 ( -0.016 0.000 0.000) 0.016 4.906 ( 0.016 0.000 0.000) 0.016 5.019 ( -1.594 0.000 0.000) 1.594 5.019 ( 1.594 0.000 0.000) 1.594 5.092 ( -1.052 0.000 0.000) 1.052 5.092 ( 1.052 0.000 0.000) 1.052 5.361 ( -1.378 0.000 0.000) 1.378 5.361 ( 1.378 0.000 0.000) 1.378 5.403 ( -0.468 0.000 0.000) 0.468 5.403 ( 0.468 0.000 0.000) 0.468 5.468 ( -1.023 0.000 0.000) 1.023 5.468 ( 1.023 0.000 0.000) 1.023 5.546 ( -2.294 0.000 0.000) 2.294 5.546 ( 2.294 0.000 0.000) 2.294 6.468 ( -1.684 0.000 0.000) 1.684 6.468 ( 1.684 0.000 0.000) 1.684 6.562 ( -0.847 0.000 0.000) 0.847 6.562 ( 0.847 0.000 0.000) 0.847 6.689 ( -3.616 0.000 0.000) 3.616 6.689 ( 3.616 0.000 0.000) 3.616 6.819 ( -0.035 0.000 0.000) 0.035 6.819 ( 0.035 0.000 0.000) 0.035 7.183 ( -0.207 0.000 0.000) 0.207 7.183 ( 0.207 0.000 0.000) 0.207 7.330 ( -4.616 0.000 0.000) 4.616 7.330 ( 4.616 0.000 0.000) 4.616 9.522 ( -0.458 0.000 0.000) 0.458 9.522 ( 0.458 0.000 0.000) 0.458 9.626 ( -1.614 0.000 0.000) 1.614 9.626 ( 1.614 0.000 0.000) 1.614 9.640 ( -1.481 0.000 0.000) 1.481 9.640 ( 1.481 0.000 0.000) 1.481 9.775 ( -3.707 0.000 0.000) 3.707 9.775 ( 3.707 0.000 0.000) 3.707 9.878 ( -3.923 0.000 0.000) 3.923 9.878 ( 3.923 0.000 0.000) 3.923 10.043 ( -3.450 0.000 0.000) 3.450 10.043 ( 3.450 0.000 0.000) 3.450 10.068 ( -1.198 0.000 0.000) 1.198 10.068 ( 1.198 0.000 0.000) 1.198 10.158 ( -1.225 0.000 0.000) 1.225 10.158 ( 1.225 0.000 0.000) 1.225 10.752 ( -1.898 0.000 0.000) 1.898 10.752 ( 1.898 0.000 0.000) 1.898 10.825 ( -3.162 0.000 0.000) 3.162 10.825 ( 3.162 0.000 0.000) 3.162 10.864 ( -2.705 0.000 0.000) 2.705 10.864 ( 2.705 0.000 0.000) 2.705 11.068 ( -6.557 0.000 0.000) 6.557 11.068 ( 6.557 0.000 0.000) 6.557 11.148 ( -6.517 0.000 0.000) 6.517 11.148 ( 6.517 0.000 0.000) 6.517 11.304 ( -0.401 0.000 0.000) 0.401 11.304 ( 0.401 0.000 0.000) 0.401 11.314 ( -1.046 0.000 0.000) 1.046 11.314 ( 1.046 0.000 0.000) 1.046 11.379 ( -0.614 0.000 0.000) 0.614 11.379 ( 0.614 0.000 0.000) 0.614 13.733 ( -0.099 0.000 0.000) 0.099 13.733 ( 0.099 0.000 0.000) 0.099 13.737 ( -0.004 0.000 0.000) 0.004 13.737 ( 0.004 0.000 0.000) 0.004 14.275 ( -0.068 0.000 0.000) 0.068 14.275 ( 0.068 0.000 0.000) 0.068 14.278 ( -0.008 0.000 0.000) 0.008 14.278 ( 0.008 0.000 0.000) 0.008 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 8.716 9.341 0.000) 12.775 0.493 ( 10.430 8.452 0.000) 13.425 0.709 ( 4.664 0.372 0.000) 4.679 0.795 ( -2.262 3.185 0.000) 3.906 0.810 ( -0.504 -4.804 0.000) 4.830 0.839 ( 4.221 2.674 0.000) 4.997 0.855 ( 3.542 6.917 0.000) 7.771 0.885 ( -5.327 1.168 0.000) 5.453 0.942 ( 0.877 -0.571 0.000) 1.047 0.969 ( -0.037 -0.096 0.000) 0.103 0.985 ( -2.183 -0.611 0.000) 2.267 0.995 ( -0.715 -1.406 0.000) 1.578 1.012 ( -0.624 -0.575 0.000) 0.848 1.027 ( 0.331 0.043 0.000) 0.333 1.066 ( -0.590 -1.298 0.000) 1.426 1.098 ( -1.254 -2.767 0.000) 3.038 1.115 ( -4.880 0.094 0.000) 4.881 1.130 ( 2.828 -0.926 0.000) 2.976 1.155 ( 0.539 1.057 0.000) 1.187 1.173 ( 0.427 -0.296 0.000) 0.520 1.188 ( 0.302 -1.096 0.000) 1.137 1.218 ( -1.654 -1.333 0.000) 2.125 1.229 ( -2.177 -2.006 0.000) 2.960 1.245 ( -1.053 -2.156 0.000) 2.399 1.264 ( 1.742 -0.003 0.000) 1.742 1.273 ( -0.993 0.348 0.000) 1.052 1.291 ( -1.548 -1.206 0.000) 1.963 1.313 ( 0.723 -0.698 0.000) 1.005 1.330 ( 1.562 1.820 0.000) 2.398 1.337 ( 0.065 2.144 0.000) 2.145 1.367 ( 1.027 -2.541 0.000) 2.741 1.377 ( -0.726 -1.010 0.000) 1.244 1.392 ( 0.284 0.158 0.000) 0.325 1.408 ( 1.655 0.442 0.000) 1.713 1.432 ( -0.597 1.172 0.000) 1.315 1.449 ( -0.902 1.896 0.000) 2.099 1.453 ( 0.705 0.386 0.000) 0.804 1.465 ( 0.686 -0.450 0.000) 0.821 1.493 ( -0.858 -1.137 0.000) 1.425 1.501 ( 1.057 1.339 0.000) 1.706 1.522 ( 3.334 1.957 0.000) 3.866 1.536 ( 1.335 1.279 0.000) 1.848 1.545 ( -0.001 1.251 0.000) 1.251 1.558 ( 1.470 0.743 0.000) 1.647 1.562 ( 0.734 1.335 0.000) 1.524 1.589 ( 0.054 1.306 0.000) 1.307 1.607 ( 0.428 2.191 0.000) 2.233 1.615 ( 1.674 -0.018 0.000) 1.675 1.660 ( 2.172 -1.736 0.000) 2.781 1.684 ( -1.650 2.370 0.000) 2.888 1.693 ( -0.472 4.030 0.000) 4.058 1.706 ( 2.650 2.254 0.000) 3.479 1.729 ( 3.517 0.884 0.000) 3.627 1.786 ( 3.041 3.153 0.000) 4.381 1.802 ( 4.637 2.142 0.000) 5.108 1.810 ( -0.450 2.784 0.000) 2.820 1.839 ( 2.340 3.098 0.000) 3.883 1.848 ( 1.803 2.145 0.000) 2.802 1.872 ( 2.497 1.301 0.000) 2.815 1.886 ( 3.273 -1.426 0.000) 3.570 1.932 ( 1.631 3.615 0.000) 3.966 1.988 ( 0.363 1.988 0.000) 2.021 2.014 ( 1.894 0.071 0.000) 1.895 2.060 ( -0.790 -4.910 0.000) 4.973 2.075 ( -4.679 -0.031 0.000) 4.679 2.102 ( -2.369 -0.631 0.000) 2.451 2.125 ( -3.962 -0.073 0.000) 3.963 2.157 ( 2.896 -4.519 0.000) 5.367 2.190 ( -0.629 0.318 0.000) 0.705 2.196 ( -1.572 -1.494 0.000) 2.168 2.216 ( -0.533 -1.018 0.000) 1.149 2.247 ( -0.650 0.126 0.000) 0.662 2.253 ( -0.142 0.513 0.000) 0.532 2.380 ( 1.361 -0.105 0.000) 1.365 2.414 ( -1.178 0.613 0.000) 1.328 2.535 ( 3.397 3.050 0.000) 4.565 2.553 ( -0.317 -0.428 0.000) 0.533 2.770 ( -0.274 0.855 0.000) 0.898 2.823 ( 1.868 -0.617 0.000) 1.967 2.836 ( -0.536 1.893 0.000) 1.967 2.859 ( 0.400 0.496 0.000) 0.637 2.872 ( 0.763 0.474 0.000) 0.898 2.903 ( -3.195 -0.442 0.000) 3.225 2.926 ( 1.955 -4.446 0.000) 4.857 2.953 ( -0.875 -0.893 0.000) 1.250 2.987 ( -0.650 -0.205 0.000) 0.681 3.019 ( 0.516 0.707 0.000) 0.875 3.100 ( 0.636 2.700 0.000) 2.774 3.115 ( -1.245 0.036 0.000) 1.246 3.139 ( 2.447 1.039 0.000) 2.659 3.178 ( 0.932 3.755 0.000) 3.869 3.188 ( 1.019 0.166 0.000) 1.033 3.196 ( 1.894 -0.158 0.000) 1.900 3.217 ( 1.087 0.504 0.000) 1.198 3.251 ( 1.055 0.342 0.000) 1.109 3.255 ( 0.186 2.060 0.000) 2.068 3.271 ( 0.431 -0.756 0.000) 0.870 3.285 ( -0.648 -0.097 0.000) 0.655 3.309 ( -0.674 -0.377 0.000) 0.773 3.313 ( 0.965 0.281 0.000) 1.005 3.334 ( -0.655 0.059 0.000) 0.658 3.376 ( -1.708 -1.107 0.000) 2.035 3.411 ( -3.431 1.637 0.000) 3.802 3.424 ( -2.145 -0.278 0.000) 2.163 3.444 ( 2.600 -1.616 0.000) 3.061 3.482 ( -4.406 2.262 0.000) 4.953 3.491 ( 4.850 -2.873 0.000) 5.637 3.545 ( 0.969 -0.296 0.000) 1.013 3.571 ( 1.209 1.526 0.000) 1.947 3.597 ( 0.520 -1.297 0.000) 1.397 3.626 ( 1.057 -2.051 0.000) 2.307 3.640 ( -0.834 0.524 0.000) 0.985 3.649 ( -1.575 0.033 0.000) 1.575 3.777 ( -2.569 -3.775 0.000) 4.566 3.807 ( -2.525 -1.613 0.000) 2.996 3.825 ( -2.199 -0.805 0.000) 2.342 3.903 ( -3.494 -3.664 0.000) 5.063 3.934 ( -2.255 -1.390 0.000) 2.649 3.950 ( -2.051 -3.173 0.000) 3.778 3.988 ( -7.029 -7.060 0.000) 9.962 4.232 ( 0.714 -0.378 0.000) 0.808 4.257 ( 0.045 0.596 0.000) 0.598 4.287 ( -0.896 -0.173 0.000) 0.912 4.314 ( -1.453 0.270 0.000) 1.478 4.338 ( 1.054 0.024 0.000) 1.055 4.355 ( 0.978 0.501 0.000) 1.099 4.372 ( 0.517 0.319 0.000) 0.608 4.408 ( -1.027 -0.520 0.000) 1.151 4.485 ( 1.254 0.567 0.000) 1.376 4.497 ( 1.183 0.480 0.000) 1.277 4.513 ( 0.534 1.496 0.000) 1.589 4.603 ( -0.003 -0.905 0.000) 0.905 4.637 ( 1.030 1.175 0.000) 1.562 4.711 ( -1.174 -1.284 0.000) 1.740 4.752 ( -0.292 0.362 0.000) 0.465 4.790 ( 0.024 0.559 0.000) 0.560 4.811 ( 0.060 -0.162 0.000) 0.173 4.879 ( -1.326 -1.459 0.000) 1.971 4.894 ( -1.460 -1.556 0.000) 2.133 4.898 ( -2.024 -1.946 0.000) 2.807 5.021 ( 1.694 1.698 0.000) 2.398 5.059 ( 0.064 -0.011 0.000) 0.065 5.071 ( 0.546 0.538 0.000) 0.767 5.102 ( -0.404 -0.398 0.000) 0.567 5.345 ( 0.822 0.847 0.000) 1.181 5.378 ( 0.864 0.140 0.000) 0.875 5.402 ( -0.539 0.605 0.000) 0.810 5.432 ( -1.056 0.879 0.000) 1.374 5.438 ( 1.846 -0.157 0.000) 1.853 5.476 ( 0.647 -0.829 0.000) 1.052 5.507 ( -0.864 0.140 0.000) 0.875 5.573 ( -2.330 -2.242 0.000) 3.234 6.446 ( 1.202 1.203 0.000) 1.700 6.494 ( -0.587 -0.577 0.000) 0.823 6.545 ( 0.175 0.180 0.000) 0.251 6.568 ( -0.592 -0.597 0.000) 0.841 6.647 ( 3.547 3.532 0.000) 5.005 6.767 ( 0.799 0.495 0.000) 0.940 6.788 ( 0.784 1.182 0.000) 1.418 6.812 ( 1.689 1.613 0.000) 2.335 7.190 ( -0.272 -0.495 0.000) 0.565 7.220 ( 0.109 0.714 0.000) 0.722 7.234 ( 0.912 0.517 0.000) 1.049 7.384 ( -2.954 -2.950 0.000) 4.175 9.527 ( 0.356 0.291 0.000) 0.459 9.550 ( 0.077 0.021 0.000) 0.080 9.586 ( 2.165 1.439 0.000) 2.599 9.599 ( 1.351 2.698 0.000) 3.017 9.617 ( 2.166 1.917 0.000) 2.892 9.713 ( 1.102 -1.661 0.000) 1.994 9.736 ( -2.120 2.161 0.000) 3.027 9.770 ( 2.022 0.299 0.000) 2.044 9.894 ( -3.353 -2.949 0.000) 4.465 9.944 ( -0.916 -4.119 0.000) 4.220 9.985 ( -3.057 0.660 0.000) 3.128 10.047 ( -2.475 -3.490 0.000) 4.279 10.057 ( -3.060 -3.168 0.000) 4.405 10.112 ( -0.560 -0.903 0.000) 1.063 10.121 ( -4.226 -3.129 0.000) 5.259 10.156 ( -1.631 -2.235 0.000) 2.767 10.760 ( 3.827 1.722 0.000) 4.196 10.774 ( 1.869 4.577 0.000) 4.944 10.800 ( 3.464 3.328 0.000) 4.803 10.846 ( 2.744 1.553 0.000) 3.153 10.875 ( -0.447 2.210 0.000) 2.255 10.928 ( 5.367 0.587 0.000) 5.399 10.961 ( 1.618 4.733 0.000) 5.002 11.005 ( 3.857 3.557 0.000) 5.247 11.185 ( -2.782 -1.622 0.000) 3.221 11.222 ( 0.198 -2.377 0.000) 2.386 11.251 ( -1.690 0.009 0.000) 1.690 11.306 ( -0.961 -1.368 0.000) 1.672 11.328 ( -2.290 -1.974 0.000) 3.023 11.348 ( -0.376 -1.423 0.000) 1.472 11.359 ( -2.194 -0.385 0.000) 2.227 11.368 ( -0.614 -1.528 0.000) 1.646 13.732 ( 0.046 0.046 0.000) 0.066 13.735 ( -0.047 -0.047 0.000) 0.067 13.736 ( -0.026 -0.025 0.000) 0.036 13.736 ( -0.022 -0.023 0.000) 0.032 14.274 ( 0.018 0.018 0.000) 0.025 14.276 ( -0.049 -0.049 0.000) 0.069 14.278 ( -0.025 -0.025 0.000) 0.036 14.278 ( -0.027 -0.028 0.000) 0.039 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -9.561 4.775 0.000) 10.687 0.602 ( 9.561 4.775 0.000) 10.687 0.698 ( -7.714 7.017 0.000) 10.428 0.698 ( 7.714 7.017 0.000) 10.428 0.808 ( -2.815 -3.117 0.000) 4.200 0.808 ( 2.815 -3.117 0.000) 4.200 0.869 ( -1.682 -2.383 0.000) 2.917 0.869 ( 1.682 -2.383 0.000) 2.917 0.935 ( -0.845 -1.311 0.000) 1.560 0.935 ( 0.845 -1.311 0.000) 1.560 0.991 ( -1.438 -1.699 0.000) 2.226 0.991 ( 1.438 -1.699 0.000) 2.226 1.018 ( -0.145 -0.474 0.000) 0.496 1.018 ( 0.145 -0.474 0.000) 0.496 1.062 ( -1.138 -1.487 0.000) 1.872 1.062 ( 1.138 -1.487 0.000) 1.872 1.143 ( -2.610 -0.991 0.000) 2.792 1.143 ( 2.610 -0.991 0.000) 2.792 1.184 ( -1.521 -2.935 0.000) 3.305 1.184 ( 1.521 -2.935 0.000) 3.305 1.202 ( -2.206 0.745 0.000) 2.329 1.202 ( 2.206 0.745 0.000) 2.329 1.216 ( -2.103 0.580 0.000) 2.182 1.216 ( 2.103 0.580 0.000) 2.182 1.251 ( -1.380 0.108 0.000) 1.385 1.251 ( 1.380 0.108 0.000) 1.385 1.307 ( -1.733 0.389 0.000) 1.776 1.307 ( 1.733 0.389 0.000) 1.776 1.347 ( -3.381 2.295 0.000) 4.086 1.347 ( 3.381 2.295 0.000) 4.086 1.383 ( -1.768 1.636 0.000) 2.408 1.383 ( 1.768 1.636 0.000) 2.408 1.405 ( -0.698 -0.146 0.000) 0.713 1.405 ( 0.698 -0.146 0.000) 0.713 1.435 ( -1.670 -1.769 0.000) 2.433 1.435 ( 1.670 -1.769 0.000) 2.433 1.475 ( -1.568 1.168 0.000) 1.955 1.475 ( 1.568 1.168 0.000) 1.955 1.500 ( -2.365 1.710 0.000) 2.919 1.500 ( 2.365 1.710 0.000) 2.919 1.534 ( -1.647 0.067 0.000) 1.649 1.534 ( 1.647 0.067 0.000) 1.649 1.552 ( -2.596 1.469 0.000) 2.983 1.552 ( 2.596 1.469 0.000) 2.983 1.615 ( -0.736 2.533 0.000) 2.637 1.615 ( 0.736 2.533 0.000) 2.637 1.625 ( -0.654 1.294 0.000) 1.450 1.625 ( 0.654 1.294 0.000) 1.450 1.674 ( -1.775 0.416 0.000) 1.823 1.674 ( 1.775 0.416 0.000) 1.823 1.726 ( -4.430 2.760 0.000) 5.219 1.726 ( 4.430 2.760 0.000) 5.219 1.795 ( -2.281 0.970 0.000) 2.479 1.795 ( 2.281 0.970 0.000) 2.479 1.841 ( -1.309 2.273 0.000) 2.624 1.841 ( 1.309 2.273 0.000) 2.624 1.882 ( -4.086 1.411 0.000) 4.323 1.882 ( 4.086 1.411 0.000) 4.323 1.917 ( -6.513 2.782 0.000) 7.083 1.917 ( 6.513 2.782 0.000) 7.083 1.962 ( -3.041 2.192 0.000) 3.749 1.962 ( 3.041 2.192 0.000) 3.749 1.999 ( -1.709 1.543 0.000) 2.303 1.999 ( 1.709 1.543 0.000) 2.303 2.081 ( -0.809 -2.643 0.000) 2.764 2.081 ( 0.809 -2.643 0.000) 2.764 2.133 ( -5.513 -1.478 0.000) 5.708 2.133 ( 5.513 -1.478 0.000) 5.708 2.175 ( -2.046 -2.203 0.000) 3.007 2.175 ( 2.046 -2.203 0.000) 3.007 2.215 ( -0.770 -2.232 0.000) 2.361 2.215 ( 0.770 -2.232 0.000) 2.361 2.313 ( -4.434 3.397 0.000) 5.586 2.313 ( 4.434 3.397 0.000) 5.586 2.475 ( -3.889 -3.200 0.000) 5.036 2.475 ( 3.889 -3.200 0.000) 5.036 2.694 ( -7.852 4.828 0.000) 9.218 2.694 ( 7.852 4.828 0.000) 9.218 2.824 ( -0.919 0.620 0.000) 1.109 2.824 ( 0.919 0.620 0.000) 1.109 2.857 ( -0.530 0.016 0.000) 0.530 2.857 ( 0.530 0.016 0.000) 0.530 2.914 ( -2.358 0.463 0.000) 2.403 2.914 ( 2.358 0.463 0.000) 2.403 2.985 ( -1.654 -1.361 0.000) 2.142 2.985 ( 1.654 -1.361 0.000) 2.142 3.072 ( -1.925 1.551 0.000) 2.472 3.072 ( 1.925 1.551 0.000) 2.472 3.148 ( -7.155 -6.328 0.000) 9.552 3.148 ( 7.155 -6.328 0.000) 9.552 3.196 ( -0.195 0.631 0.000) 0.661 3.196 ( 0.195 0.631 0.000) 0.661 3.215 ( -2.601 1.927 0.000) 3.237 3.215 ( 2.601 1.927 0.000) 3.237 3.247 ( -0.167 -0.839 0.000) 0.855 3.247 ( 0.167 -0.839 0.000) 0.855 3.270 ( -2.045 1.403 0.000) 2.480 3.270 ( 2.045 1.403 0.000) 2.480 3.292 ( -2.783 1.493 0.000) 3.158 3.292 ( 2.783 1.493 0.000) 3.158 3.345 ( -0.978 2.591 0.000) 2.769 3.345 ( 0.978 2.591 0.000) 2.769 3.368 ( -3.448 1.119 0.000) 3.625 3.368 ( 3.448 1.119 0.000) 3.625 3.467 ( -5.893 1.049 0.000) 5.985 3.467 ( 5.893 1.049 0.000) 5.985 3.563 ( -1.589 0.928 0.000) 1.840 3.563 ( 1.589 0.928 0.000) 1.840 3.600 ( -0.660 -0.680 0.000) 0.947 3.600 ( 0.660 -0.680 0.000) 0.947 3.643 ( -5.676 0.680 0.000) 5.717 3.643 ( 5.676 0.680 0.000) 5.717 3.719 ( -5.793 -2.533 0.000) 6.323 3.719 ( 5.793 -2.533 0.000) 6.323 3.791 ( -5.464 -6.877 0.000) 8.784 3.791 ( 5.464 -6.877 0.000) 8.784 3.814 ( -1.032 -3.541 0.000) 3.689 3.814 ( 1.032 -3.541 0.000) 3.689 3.932 ( -1.035 -2.544 0.000) 2.746 3.932 ( 1.035 -2.544 0.000) 2.746 4.259 ( -1.166 -0.462 0.000) 1.254 4.259 ( 1.166 -0.462 0.000) 1.254 4.276 ( -1.633 0.285 0.000) 1.658 4.276 ( 1.633 0.285 0.000) 1.658 4.361 ( -0.448 0.855 0.000) 0.965 4.361 ( 0.448 0.855 0.000) 0.965 4.385 ( -1.007 -1.151 0.000) 1.529 4.385 ( 1.007 -1.151 0.000) 1.529 4.507 ( -0.857 0.960 0.000) 1.287 4.507 ( 0.857 0.960 0.000) 1.287 4.549 ( -3.210 2.406 0.000) 4.011 4.549 ( 3.210 2.406 0.000) 4.011 4.676 ( -1.966 0.406 0.000) 2.008 4.676 ( 1.966 0.406 0.000) 2.008 4.781 ( -1.526 -2.196 0.000) 2.674 4.781 ( 1.526 -2.196 0.000) 2.674 4.833 ( -2.201 -0.879 0.000) 2.369 4.833 ( 2.201 -0.879 0.000) 2.369 4.874 ( -0.049 -2.300 0.000) 2.301 4.874 ( 0.049 -2.300 0.000) 2.301 5.048 ( -0.907 1.787 0.000) 2.004 5.048 ( 0.907 1.787 0.000) 2.004 5.091 ( -0.833 -0.096 0.000) 0.839 5.091 ( 0.833 -0.096 0.000) 0.839 5.375 ( -1.753 1.056 0.000) 2.046 5.375 ( 1.753 1.056 0.000) 2.046 5.402 ( -1.202 0.263 0.000) 1.230 5.402 ( 1.202 0.263 0.000) 1.230 5.478 ( -1.631 0.262 0.000) 1.652 5.478 ( 1.631 0.262 0.000) 1.652 5.517 ( -2.596 -2.087 0.000) 3.331 5.517 ( 2.596 -2.087 0.000) 3.331 6.474 ( -1.252 0.513 0.000) 1.353 6.474 ( 1.252 0.513 0.000) 1.353 6.554 ( -0.644 -0.623 0.000) 0.896 6.554 ( 0.644 -0.623 0.000) 0.896 6.728 ( -3.402 3.262 0.000) 4.714 6.728 ( 3.402 3.262 0.000) 4.714 6.825 ( -0.983 0.151 0.000) 0.994 6.825 ( 0.983 0.151 0.000) 0.994 7.194 ( -0.984 1.287 0.000) 1.621 7.194 ( 0.984 1.287 0.000) 1.621 7.304 ( -4.196 -2.304 0.000) 4.787 7.304 ( 4.196 -2.304 0.000) 4.787 9.538 ( -0.735 1.051 0.000) 1.282 9.538 ( 0.735 1.051 0.000) 1.282 9.625 ( -0.391 0.346 0.000) 0.522 9.625 ( 0.391 0.346 0.000) 0.522 9.671 ( -3.227 2.533 0.000) 4.102 9.671 ( 3.227 2.533 0.000) 4.102 9.768 ( -3.747 -0.689 0.000) 3.810 9.768 ( 3.747 -0.689 0.000) 3.810 9.879 ( -4.403 0.212 0.000) 4.408 9.879 ( 4.403 0.212 0.000) 4.408 9.975 ( -3.135 -4.897 0.000) 5.815 9.975 ( 3.135 -4.897 0.000) 5.815 10.050 ( -1.666 -2.219 0.000) 2.774 10.050 ( 1.666 -2.219 0.000) 2.774 10.122 ( -1.312 -2.199 0.000) 2.561 10.122 ( 1.312 -2.199 0.000) 2.561 10.808 ( -1.260 3.542 0.000) 3.759 10.808 ( 1.260 3.542 0.000) 3.759 10.841 ( -2.607 1.691 0.000) 3.108 10.841 ( 2.607 1.691 0.000) 3.108 10.931 ( -3.440 5.345 0.000) 6.356 10.931 ( 3.440 5.345 0.000) 6.356 11.070 ( -6.278 0.214 0.000) 6.282 11.070 ( 6.278 0.214 0.000) 6.282 11.147 ( -6.282 0.045 0.000) 6.282 11.147 ( 6.282 0.045 0.000) 6.282 11.270 ( -2.842 -3.544 0.000) 4.542 11.270 ( 2.842 -3.544 0.000) 4.542 11.310 ( -1.633 0.183 0.000) 1.644 11.310 ( 1.633 0.183 0.000) 1.644 11.356 ( -0.633 -1.876 0.000) 1.980 11.356 ( 0.633 -1.876 0.000) 1.980 13.733 ( -0.081 0.018 0.000) 0.083 13.733 ( 0.081 0.018 0.000) 0.083 13.736 ( -0.015 -0.042 0.000) 0.045 13.736 ( 0.015 -0.042 0.000) 0.045 14.275 ( -0.055 -0.002 0.000) 0.055 14.275 ( 0.055 -0.002 0.000) 0.055 14.277 ( -0.014 -0.040 0.000) 0.042 14.277 ( 0.014 -0.040 0.000) 0.042 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 4.315 -7.267 0.000) 8.451 0.591 ( 4.315 7.267 0.000) 8.451 0.662 ( 6.230 -6.147 0.000) 8.752 0.662 ( 6.230 6.147 0.000) 8.752 0.827 ( -2.080 -2.211 0.000) 3.035 0.827 ( -2.080 2.211 0.000) 3.035 0.905 ( -1.636 -2.963 0.000) 3.385 0.905 ( -1.636 2.963 0.000) 3.385 0.959 ( -2.889 -2.105 0.000) 3.574 0.959 ( -2.889 2.105 0.000) 3.574 0.983 ( -1.369 -1.746 0.000) 2.219 0.983 ( -1.369 1.746 0.000) 2.219 1.024 ( -1.565 -1.544 0.000) 2.199 1.024 ( -1.565 1.544 0.000) 2.199 1.069 ( -1.532 -1.965 0.000) 2.492 1.069 ( -1.532 1.965 0.000) 2.492 1.132 ( -0.729 -2.049 0.000) 2.175 1.132 ( -0.729 2.049 0.000) 2.175 1.158 ( -1.871 -2.266 0.000) 2.938 1.158 ( -1.871 2.266 0.000) 2.938 1.198 ( 1.952 -0.324 0.000) 1.979 1.198 ( 1.952 0.324 0.000) 1.979 1.218 ( 3.383 -2.290 0.000) 4.085 1.218 ( 3.383 2.290 0.000) 4.085 1.271 ( -2.061 -0.797 0.000) 2.209 1.271 ( -2.061 0.797 0.000) 2.209 1.296 ( -0.851 -2.270 0.000) 2.424 1.296 ( -0.851 2.270 0.000) 2.424 1.312 ( 1.083 -0.974 0.000) 1.457 1.312 ( 1.083 0.974 0.000) 1.457 1.387 ( 2.275 -1.639 0.000) 2.804 1.387 ( 2.275 1.639 0.000) 2.804 1.409 ( 0.709 -1.333 0.000) 1.510 1.409 ( 0.709 1.333 0.000) 1.510 1.439 ( -1.399 -0.124 0.000) 1.404 1.439 ( -1.399 0.124 0.000) 1.404 1.467 ( 0.582 -1.831 0.000) 1.921 1.467 ( 0.582 1.831 0.000) 1.921 1.509 ( 1.430 -1.741 0.000) 2.253 1.509 ( 1.430 1.741 0.000) 2.253 1.553 ( 0.285 -1.065 0.000) 1.102 1.553 ( 0.285 1.065 0.000) 1.102 1.567 ( 2.988 -2.334 0.000) 3.792 1.567 ( 2.988 2.334 0.000) 3.792 1.591 ( 1.694 -0.703 0.000) 1.834 1.591 ( 1.694 0.703 0.000) 1.834 1.625 ( 0.739 -1.250 0.000) 1.452 1.625 ( 0.739 1.250 0.000) 1.452 1.680 ( 0.695 -3.458 0.000) 3.527 1.680 ( 0.695 3.458 0.000) 3.527 1.739 ( 1.321 -0.579 0.000) 1.442 1.739 ( 1.321 0.579 0.000) 1.442 1.789 ( -0.166 -2.398 0.000) 2.403 1.789 ( -0.166 2.398 0.000) 2.403 1.830 ( 5.245 -0.057 0.000) 5.245 1.830 ( 5.245 0.057 0.000) 5.245 1.889 ( 2.115 -1.737 0.000) 2.737 1.889 ( 2.115 1.737 0.000) 2.737 1.908 ( 0.567 -4.673 0.000) 4.707 1.908 ( 0.567 4.673 0.000) 4.707 1.966 ( 1.445 -3.492 0.000) 3.779 1.966 ( 1.445 3.492 0.000) 3.779 2.005 ( 4.309 -6.282 0.000) 7.618 2.005 ( 4.309 6.282 0.000) 7.618 2.081 ( -3.246 -1.494 0.000) 3.573 2.081 ( -3.246 1.494 0.000) 3.573 2.131 ( -2.922 -2.732 0.000) 4.000 2.131 ( -2.922 2.732 0.000) 4.000 2.180 ( -1.424 -0.989 0.000) 1.734 2.180 ( -1.424 0.989 0.000) 1.734 2.195 ( -1.967 -1.245 0.000) 2.328 2.195 ( -1.967 1.245 0.000) 2.328 2.322 ( 3.181 -3.628 0.000) 4.825 2.322 ( 3.181 3.628 0.000) 4.825 2.477 ( -3.366 -3.629 0.000) 4.950 2.477 ( -3.366 3.629 0.000) 4.950 2.697 ( 5.482 -9.239 0.000) 10.743 2.697 ( 5.482 9.239 0.000) 10.743 2.802 ( -0.692 -0.853 0.000) 1.098 2.802 ( -0.692 0.853 0.000) 1.098 2.874 ( 0.337 -0.267 0.000) 0.429 2.874 ( 0.337 0.267 0.000) 0.429 2.910 ( 0.454 -2.637 0.000) 2.675 2.910 ( 0.454 2.637 0.000) 2.675 2.985 ( -0.534 -3.907 0.000) 3.944 2.985 ( -0.534 3.907 0.000) 3.944 3.039 ( -0.952 -3.830 0.000) 3.947 3.039 ( -0.952 3.830 0.000) 3.947 3.178 ( -0.680 -1.085 0.000) 1.280 3.178 ( -0.680 1.085 0.000) 1.280 3.207 ( -2.132 -5.156 0.000) 5.580 3.207 ( -2.132 5.156 0.000) 5.580 3.216 ( 1.450 -0.549 0.000) 1.551 3.216 ( 1.450 0.549 0.000) 1.551 3.241 ( 0.211 -0.765 0.000) 0.793 3.241 ( 0.211 0.765 0.000) 0.793 3.262 ( 1.018 -0.812 0.000) 1.302 3.262 ( 1.018 0.812 0.000) 1.302 3.316 ( -2.160 -3.097 0.000) 3.775 3.316 ( -2.160 3.097 0.000) 3.775 3.359 ( 4.912 -4.765 0.000) 6.843 3.359 ( 4.912 4.765 0.000) 6.843 3.391 ( 1.863 -1.882 0.000) 2.648 3.391 ( 1.863 1.882 0.000) 2.648 3.447 ( 2.394 -2.648 0.000) 3.570 3.447 ( 2.394 2.648 0.000) 3.570 3.525 ( -1.259 -1.508 0.000) 1.964 3.525 ( -1.259 1.508 0.000) 1.964 3.605 ( -1.132 -4.206 0.000) 4.355 3.605 ( -1.132 4.206 0.000) 4.355 3.629 ( 0.604 -1.905 0.000) 1.999 3.629 ( 0.604 1.905 0.000) 1.999 3.715 ( -2.389 -3.870 0.000) 4.548 3.715 ( -2.389 3.870 0.000) 4.548 3.793 ( -6.388 -5.073 0.000) 8.157 3.793 ( -6.388 5.073 0.000) 8.157 3.839 ( -2.937 -1.512 0.000) 3.303 3.839 ( -2.937 1.512 0.000) 3.303 3.922 ( -2.791 -0.758 0.000) 2.892 3.922 ( -2.791 0.758 0.000) 2.892 4.244 ( 0.005 -1.139 0.000) 1.139 4.244 ( 0.005 1.139 0.000) 1.139 4.306 ( -0.776 -1.340 0.000) 1.548 4.306 ( -0.776 1.340 0.000) 1.548 4.343 ( 1.197 -0.705 0.000) 1.389 4.343 ( 1.197 0.705 0.000) 1.389 4.395 ( -1.068 -1.076 0.000) 1.516 4.395 ( -1.068 1.076 0.000) 1.516 4.496 ( 1.332 -0.487 0.000) 1.419 4.496 ( 1.332 0.487 0.000) 1.419 4.551 ( 2.165 -2.162 0.000) 3.060 4.551 ( 2.165 2.162 0.000) 3.060 4.672 ( 0.274 -1.916 0.000) 1.936 4.672 ( 0.274 1.916 0.000) 1.936 4.794 ( -2.100 -1.769 0.000) 2.746 4.794 ( -2.100 1.769 0.000) 2.746 4.829 ( -0.738 -2.595 0.000) 2.697 4.829 ( -0.738 2.595 0.000) 2.697 4.872 ( -2.385 -0.151 0.000) 2.390 4.872 ( -2.385 0.151 0.000) 2.390 5.048 ( 1.812 -0.899 0.000) 2.022 5.048 ( 1.812 0.899 0.000) 2.022 5.090 ( -0.108 -0.851 0.000) 0.858 5.090 ( -0.108 0.851 0.000) 0.858 5.369 ( 0.820 -1.058 0.000) 1.338 5.369 ( 0.820 1.058 0.000) 1.338 5.418 ( 0.962 -0.927 0.000) 1.336 5.418 ( 0.962 0.927 0.000) 1.336 5.459 ( -0.701 -1.130 0.000) 1.329 5.459 ( -0.701 1.130 0.000) 1.329 5.526 ( -1.587 -1.706 0.000) 2.330 5.526 ( -1.587 1.706 0.000) 2.330 6.474 ( 0.515 -1.258 0.000) 1.359 6.474 ( 0.515 1.258 0.000) 1.359 6.554 ( -0.626 -0.638 0.000) 0.894 6.554 ( -0.626 0.638 0.000) 0.894 6.727 ( 3.236 -3.347 0.000) 4.655 6.727 ( 3.236 3.347 0.000) 4.655 6.826 ( 0.181 -0.858 0.000) 0.877 6.826 ( 0.181 0.858 0.000) 0.877 7.194 ( 1.270 -1.065 0.000) 1.658 7.194 ( 1.270 1.065 0.000) 1.658 7.304 ( -2.290 -4.192 0.000) 4.777 7.304 ( -2.290 4.192 0.000) 4.777 9.536 ( 1.007 -0.700 0.000) 1.226 9.536 ( 1.007 0.700 0.000) 1.226 9.633 ( 0.432 -1.330 0.000) 1.399 9.633 ( 0.432 1.330 0.000) 1.399 9.663 ( 2.217 -2.380 0.000) 3.253 9.663 ( 2.217 2.380 0.000) 3.253 9.778 ( 0.183 -1.970 0.000) 1.978 9.778 ( 0.183 1.970 0.000) 1.978 9.856 ( -1.399 -2.870 0.000) 3.193 9.856 ( -1.399 2.870 0.000) 3.193 10.005 ( -3.731 -0.400 0.000) 3.753 10.005 ( -3.731 0.400 0.000) 3.753 10.034 ( -2.482 -3.108 0.000) 3.978 10.034 ( -2.482 3.108 0.000) 3.978 10.122 ( -2.087 -1.131 0.000) 2.374 10.122 ( -2.087 1.131 0.000) 2.374 10.799 ( 3.291 -1.491 0.000) 3.613 10.799 ( 3.291 1.491 0.000) 3.613 10.867 ( 0.876 -2.066 0.000) 2.244 10.867 ( 0.876 2.066 0.000) 2.244 10.908 ( 6.005 -2.316 0.000) 6.436 10.908 ( 6.005 2.316 0.000) 6.436 11.081 ( 1.110 -5.524 0.000) 5.635 11.081 ( 1.110 5.524 0.000) 5.635 11.141 ( -0.536 -5.324 0.000) 5.351 11.141 ( -0.536 5.324 0.000) 5.351 11.268 ( -3.207 -2.228 0.000) 3.905 11.268 ( -3.207 2.228 0.000) 3.905 11.314 ( -0.002 -1.754 0.000) 1.754 11.314 ( -0.002 1.754 0.000) 1.754 11.354 ( -1.937 -0.373 0.000) 1.973 11.354 ( -1.937 0.373 0.000) 1.973 13.733 ( 0.018 -0.081 0.000) 0.083 13.733 ( 0.018 0.081 0.000) 0.083 13.736 ( -0.042 -0.015 0.000) 0.045 13.736 ( -0.042 0.015 0.000) 0.045 14.275 ( -0.002 -0.055 0.000) 0.055 14.275 ( -0.002 0.055 0.000) 0.055 14.277 ( -0.040 -0.014 0.000) 0.042 14.277 ( -0.040 0.014 0.000) 0.042 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.000 0.000 0.000) 0.000 0.663 ( 0.000 0.000 0.000) 0.000 0.752 ( 0.000 0.000 0.000) 0.000 0.752 ( 0.000 0.000 0.000) 0.000 0.785 ( -0.000 0.000 0.000) 0.000 0.785 ( 0.000 0.000 0.000) 0.000 0.822 ( 0.000 -0.000 0.000) 0.000 0.822 ( 0.000 0.000 0.000) 0.000 0.930 ( -0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 0.944 ( 0.000 0.000 0.000) 0.000 0.944 ( 0.000 0.000 0.000) 0.000 1.039 ( -0.000 0.000 0.000) 0.000 1.039 ( 0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.264 ( 0.000 0.000 0.000) 0.000 1.264 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.391 ( -0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.401 ( -0.000 -0.000 0.000) 0.000 1.401 ( 0.000 -0.000 0.000) 0.000 1.408 ( -0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 -0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.538 ( -0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 -0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.741 ( -0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.964 ( -0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 1.987 ( -0.000 -0.000 0.000) 0.000 1.987 ( 0.000 -0.000 0.000) 0.000 2.001 ( -0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 -0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 -0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.132 ( -0.000 -0.000 0.000) 0.000 2.132 ( -0.000 0.000 0.000) 0.000 2.147 ( -0.000 -0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 -0.000 0.000) 0.000 2.394 ( -0.000 0.000 0.000) 0.000 2.398 ( -0.000 -0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 -0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.816 ( -0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 -0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.230 ( -0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.547 ( 0.000 -0.000 0.000) 0.000 3.547 ( 0.000 0.000 0.000) 0.000 3.558 ( -0.000 -0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 -0.000 0.000) 0.000 3.598 ( -0.000 0.000 0.000) 0.000 3.609 ( -0.000 -0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.726 ( -0.000 -0.000 0.000) 0.000 3.726 ( -0.000 0.000 0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.367 ( -0.000 -0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.375 ( 0.000 0.000 0.000) 0.000 4.375 ( 0.000 0.000 0.000) 0.000 4.518 ( 0.000 0.000 0.000) 0.000 4.518 ( 0.000 0.000 0.000) 0.000 4.577 ( 0.000 0.000 0.000) 0.000 4.577 ( 0.000 0.000 0.000) 0.000 4.671 ( 0.000 0.000 0.000) 0.000 4.671 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.835 ( -0.000 0.000 0.000) 0.000 4.835 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.089 ( 0.000 0.000 0.000) 0.000 5.089 ( 0.000 0.000 0.000) 0.000 5.385 ( 0.000 0.000 0.000) 0.000 5.385 ( 0.000 0.000 0.000) 0.000 5.424 ( 0.000 -0.000 0.000) 0.000 5.424 ( 0.000 -0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 6.482 ( 0.000 0.000 0.000) 0.000 6.482 ( 0.000 0.000 0.000) 0.000 6.545 ( 0.000 0.000 0.000) 0.000 6.545 ( 0.000 0.000 0.000) 0.000 6.786 ( 0.000 0.000 0.000) 0.000 6.786 ( 0.000 0.000 0.000) 0.000 6.813 ( 0.000 -0.000 0.000) 0.000 6.813 ( 0.000 0.000 0.000) 0.000 7.233 ( 0.000 0.000 0.000) 0.000 7.233 ( 0.000 0.000 0.000) 0.000 7.252 ( -0.000 0.000 0.000) 0.000 7.252 ( 0.000 0.000 0.000) 0.000 9.549 ( 0.000 0.000 0.000) 0.000 9.549 ( 0.000 0.000 0.000) 0.000 9.637 ( 0.000 0.000 0.000) 0.000 9.637 ( 0.000 0.000 0.000) 0.000 9.718 ( 0.000 -0.000 0.000) 0.000 9.718 ( 0.000 -0.000 0.000) 0.000 9.748 ( 0.000 0.000 0.000) 0.000 9.748 ( 0.000 0.000 0.000) 0.000 9.891 ( 0.000 0.000 0.000) 0.000 9.891 ( 0.000 0.000 0.000) 0.000 9.900 ( -0.000 -0.000 0.000) 0.000 9.900 ( -0.000 0.000 0.000) 0.000 10.010 ( 0.000 0.000 0.000) 0.000 10.010 ( 0.000 0.000 0.000) 0.000 10.099 ( 0.000 0.000 0.000) 0.000 10.099 ( 0.000 0.000 0.000) 0.000 10.840 ( 0.000 0.000 0.000) 0.000 10.840 ( 0.000 0.000 0.000) 0.000 10.877 ( 0.000 0.000 0.000) 0.000 10.877 ( 0.000 0.000 0.000) 0.000 11.024 ( -0.000 -0.000 0.000) 0.000 11.024 ( -0.000 0.000 0.000) 0.000 11.059 ( 0.000 -0.000 0.000) 0.000 11.059 ( 0.000 0.000 0.000) 0.000 11.179 ( -0.000 -0.000 0.000) 0.000 11.179 ( -0.000 0.000 0.000) 0.000 11.184 ( 0.000 -0.000 0.000) 0.000 11.184 ( 0.000 0.000 0.000) 0.000 11.316 ( 0.000 0.000 0.000) 0.000 11.316 ( -0.000 0.000 0.000) 0.000 11.326 ( 0.000 -0.000 0.000) 0.000 11.326 ( 0.000 0.000 0.000) 0.000 13.734 ( 0.000 0.000 0.000) 0.000 13.734 ( 0.000 0.000 0.000) 0.000 13.735 ( 0.000 0.000 0.000) 0.000 13.735 ( 0.000 0.000 0.000) 0.000 14.275 ( 0.000 0.000 0.000) 0.000 14.275 ( 0.000 0.000 0.000) 0.000 14.277 ( 0.000 0.000 0.000) 0.000 14.277 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 6.031 6.031 6.031) 10.446 0.558 ( 6.522 6.522 6.522) 11.296 0.741 ( 0.244 0.244 0.244) 0.422 0.761 ( -2.646 -2.646 -2.646) 4.584 0.822 ( -1.424 -1.424 -1.424) 2.466 0.864 ( 1.498 1.498 1.498) 2.595 0.880 ( -3.623 -3.623 -3.623) 6.275 0.895 ( -1.520 -1.520 -1.520) 2.633 0.897 ( -1.971 -1.971 -1.971) 3.415 0.955 ( -1.626 -1.626 -1.626) 2.816 0.964 ( 4.991 4.991 4.991) 8.645 1.008 ( -1.577 -1.577 -1.577) 2.732 1.022 ( 0.965 0.965 0.965) 1.671 1.047 ( 2.024 2.024 2.024) 3.505 1.060 ( -1.197 -1.197 -1.197) 2.073 1.069 ( -0.924 -0.924 -0.924) 1.600 1.118 ( 0.199 0.199 0.199) 0.344 1.123 ( 0.820 0.820 0.820) 1.420 1.149 ( -0.490 -0.490 -0.490) 0.849 1.174 ( 0.993 0.993 0.993) 1.720 1.181 ( -1.800 -1.800 -1.800) 3.117 1.215 ( -0.774 -0.774 -0.774) 1.341 1.216 ( -1.068 -1.068 -1.068) 1.849 1.236 ( -0.610 -0.610 -0.610) 1.056 1.242 ( -0.161 -0.161 -0.161) 0.278 1.264 ( -0.194 -0.194 -0.194) 0.337 1.279 ( 0.347 0.347 0.347) 0.600 1.312 ( -0.301 -0.301 -0.301) 0.521 1.324 ( 0.195 0.195 0.195) 0.338 1.346 ( -0.010 -0.010 -0.010) 0.017 1.365 ( -1.095 -1.095 -1.095) 1.897 1.376 ( 1.643 1.643 1.643) 2.846 1.409 ( 0.611 0.611 0.611) 1.058 1.415 ( -0.198 -0.198 -0.198) 0.343 1.416 ( 0.533 0.533 0.533) 0.922 1.434 ( 0.370 0.370 0.370) 0.641 1.438 ( 0.600 0.600 0.600) 1.038 1.495 ( -0.357 -0.357 -0.357) 0.618 1.503 ( -0.748 -0.748 -0.748) 1.295 1.507 ( 0.224 0.224 0.224) 0.389 1.550 ( 2.186 2.186 2.186) 3.786 1.554 ( 0.601 0.601 0.601) 1.041 1.557 ( 0.232 0.232 0.232) 0.401 1.562 ( 1.360 1.360 1.360) 2.355 1.594 ( 0.754 0.754 0.754) 1.306 1.606 ( 2.652 2.652 2.652) 4.594 1.637 ( 1.868 1.868 1.868) 3.236 1.641 ( 1.737 1.737 1.737) 3.008 1.671 ( 2.613 2.613 2.613) 4.525 1.690 ( 2.217 2.217 2.217) 3.840 1.720 ( 2.726 2.726 2.726) 4.722 1.740 ( 0.813 0.813 0.813) 1.408 1.763 ( 1.865 1.865 1.865) 3.230 1.801 ( 2.289 2.289 2.289) 3.964 1.812 ( 0.915 0.915 0.915) 1.584 1.814 ( 0.635 0.635 0.635) 1.099 1.863 ( 2.154 2.154 2.154) 3.731 1.898 ( 2.704 2.704 2.704) 4.683 1.924 ( 2.051 2.051 2.051) 3.552 1.926 ( 2.369 2.369 2.369) 4.104 1.932 ( 2.245 2.245 2.245) 3.888 1.994 ( 1.989 1.989 1.989) 3.445 2.013 ( 0.320 0.320 0.320) 0.553 2.030 ( -1.886 -1.886 -1.886) 3.266 2.066 ( -1.555 -1.555 -1.555) 2.694 2.103 ( -1.528 -1.528 -1.528) 2.647 2.144 ( -1.431 -1.431 -1.431) 2.478 2.150 ( 0.180 0.180 0.180) 0.312 2.176 ( -0.690 -0.690 -0.690) 1.195 2.177 ( -0.178 -0.178 -0.178) 0.309 2.214 ( -0.708 -0.708 -0.708) 1.226 2.225 ( -2.521 -2.521 -2.521) 4.366 2.237 ( 0.591 0.591 0.591) 1.024 2.378 ( -0.158 -0.158 -0.158) 0.274 2.396 ( -1.314 -1.314 -1.314) 2.275 2.512 ( -3.182 -3.182 -3.182) 5.511 2.603 ( 5.571 5.571 5.571) 9.648 2.793 ( 1.123 1.123 1.123) 1.945 2.833 ( 1.405 1.405 1.405) 2.434 2.835 ( -0.308 -0.308 -0.308) 0.534 2.851 ( -0.169 -0.169 -0.169) 0.293 2.873 ( 0.335 0.335 0.335) 0.581 2.914 ( 1.361 1.361 1.361) 2.357 2.935 ( -0.598 -0.598 -0.598) 1.037 2.946 ( -0.920 -0.920 -0.920) 1.593 2.964 ( -0.513 -0.513 -0.513) 0.889 3.055 ( 1.886 1.886 1.886) 3.266 3.111 ( 0.505 0.505 0.505) 0.875 3.140 ( 0.451 0.451 0.451) 0.782 3.183 ( 1.235 1.235 1.235) 2.139 3.184 ( 0.826 0.826 0.826) 1.430 3.198 ( 1.834 1.834 1.834) 3.177 3.207 ( 0.865 0.865 0.865) 1.499 3.231 ( 1.135 1.135 1.135) 1.966 3.246 ( 0.382 0.382 0.382) 0.662 3.255 ( 0.805 0.805 0.805) 1.395 3.286 ( 0.189 0.189 0.189) 0.327 3.289 ( -0.501 -0.501 -0.501) 0.867 3.299 ( 1.073 1.073 1.073) 1.858 3.318 ( 0.111 0.111 0.111) 0.192 3.359 ( -0.519 -0.519 -0.519) 0.899 3.365 ( -0.317 -0.317 -0.317) 0.549 3.391 ( 0.143 0.143 0.143) 0.248 3.434 ( -1.238 -1.238 -1.238) 2.145 3.438 ( -0.295 -0.295 -0.295) 0.511 3.477 ( -2.154 -2.154 -2.154) 3.731 3.479 ( -0.876 -0.876 -0.876) 1.518 3.534 ( 0.092 0.092 0.092) 0.160 3.547 ( 0.160 0.160 0.160) 0.277 3.595 ( -1.277 -1.277 -1.277) 2.212 3.599 ( -0.644 -0.644 -0.644) 1.115 3.599 ( 0.295 0.295 0.295) 0.512 3.649 ( 0.047 0.047 0.047) 0.082 3.774 ( -1.966 -1.966 -1.966) 3.405 3.780 ( -2.441 -2.441 -2.441) 4.228 3.786 ( -2.039 -2.039 -2.039) 3.531 3.878 ( -6.744 -6.744 -6.744) 11.680 3.883 ( -2.911 -2.911 -2.911) 5.043 3.901 ( -2.183 -2.183 -2.183) 3.782 3.919 ( -4.014 -4.014 -4.014) 6.953 4.232 ( 0.185 0.185 0.185) 0.320 4.256 ( 0.649 0.649 0.649) 1.124 4.281 ( -0.750 -0.750 -0.750) 1.299 4.303 ( -0.600 -0.600 -0.600) 1.040 4.360 ( 0.675 0.675 0.675) 1.169 4.365 ( 0.505 0.505 0.505) 0.875 4.370 ( -0.038 -0.038 -0.038) 0.065 4.404 ( -0.248 -0.248 -0.248) 0.429 4.502 ( 0.768 0.768 0.768) 1.331 4.506 ( 1.701 1.701 1.701) 2.946 4.519 ( 0.512 0.512 0.512) 0.887 4.645 ( 1.048 1.048 1.048) 1.815 4.659 ( 1.231 1.231 1.231) 2.132 4.688 ( -1.915 -1.915 -1.915) 3.317 4.714 ( -0.294 -0.294 -0.294) 0.509 4.780 ( -0.150 -0.150 -0.150) 0.260 4.795 ( -1.251 -1.251 -1.251) 2.167 4.867 ( -2.179 -2.179 -2.179) 3.773 4.870 ( -1.306 -1.306 -1.306) 2.262 4.873 ( -1.709 -1.709 -1.709) 2.960 5.047 ( 1.551 1.551 1.551) 2.686 5.067 ( 0.490 0.490 0.490) 0.849 5.074 ( 0.553 0.553 0.553) 0.957 5.101 ( -0.076 -0.076 -0.076) 0.132 5.356 ( 1.027 1.027 1.027) 1.779 5.377 ( 0.527 0.527 0.527) 0.912 5.426 ( 0.341 0.341 0.341) 0.591 5.430 ( -0.227 -0.227 -0.227) 0.393 5.433 ( 0.172 0.172 0.172) 0.297 5.470 ( 0.061 0.061 0.061) 0.106 5.497 ( -0.730 -0.730 -0.730) 1.264 5.549 ( -2.081 -2.081 -2.081) 3.605 6.459 ( 1.032 1.032 1.032) 1.788 6.493 ( -0.184 -0.184 -0.184) 0.318 6.543 ( -0.131 -0.131 -0.131) 0.227 6.559 ( -0.770 -0.770 -0.770) 1.333 6.689 ( 3.519 3.519 3.519) 6.094 6.793 ( 1.263 1.263 1.263) 2.188 6.808 ( 1.280 1.280 1.280) 2.218 6.820 ( 1.246 1.246 1.246) 2.158 7.202 ( 0.157 0.157 0.157) 0.272 7.216 ( -0.034 -0.034 -0.034) 0.058 7.223 ( 0.130 0.130 0.130) 0.225 7.354 ( -2.701 -2.701 -2.701) 4.678 9.536 ( 0.742 0.742 0.742) 1.284 9.577 ( 0.465 0.465 0.465) 0.806 9.589 ( 1.224 1.224 1.224) 2.119 9.613 ( 2.218 2.218 2.218) 3.842 9.636 ( 1.505 1.505 1.505) 2.606 9.731 ( 0.856 0.856 0.856) 1.483 9.751 ( 0.331 0.331 0.331) 0.573 9.754 ( 0.391 0.391 0.391) 0.678 9.868 ( -2.202 -2.202 -2.202) 3.814 9.938 ( -1.987 -1.987 -1.987) 3.442 9.952 ( -1.266 -1.266 -1.266) 2.192 10.001 ( -3.403 -3.403 -3.403) 5.895 10.040 ( -2.214 -2.214 -2.214) 3.835 10.058 ( -2.172 -2.172 -2.172) 3.763 10.101 ( -3.428 -3.428 -3.428) 5.937 10.103 ( -2.837 -2.837 -2.837) 4.914 10.824 ( 3.753 3.753 3.753) 6.501 10.828 ( 3.554 3.554 3.554) 6.155 10.830 ( 3.517 3.517 3.517) 6.091 10.896 ( 2.373 2.373 2.373) 4.110 10.911 ( 2.538 2.538 2.538) 4.396 10.959 ( 1.740 1.740 1.740) 3.014 10.967 ( 2.352 2.352 2.352) 4.074 11.020 ( 2.549 2.549 2.549) 4.414 11.181 ( -1.468 -1.468 -1.468) 2.543 11.214 ( -0.910 -0.910 -0.910) 1.577 11.233 ( -0.991 -0.991 -0.991) 1.716 11.305 ( -1.287 -1.287 -1.287) 2.229 11.306 ( -1.234 -1.234 -1.234) 2.138 11.320 ( -2.189 -2.189 -2.189) 3.791 11.339 ( -1.528 -1.528 -1.528) 2.647 11.343 ( -1.556 -1.556 -1.556) 2.695 13.732 ( 0.038 0.038 0.038) 0.065 13.735 ( -0.029 -0.029 -0.029) 0.051 13.736 ( -0.028 -0.028 -0.028) 0.048 13.736 ( -0.029 -0.029 -0.029) 0.051 14.275 ( 0.013 0.013 0.013) 0.023 14.276 ( -0.034 -0.034 -0.034) 0.058 14.277 ( -0.030 -0.030 -0.030) 0.051 14.278 ( -0.034 -0.034 -0.034) 0.058 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -6.061 2.932 2.166) 7.072 0.641 ( 6.061 2.932 2.166) 7.072 0.715 ( -6.842 2.057 1.437) 7.287 0.715 ( 6.842 2.057 1.437) 7.287 0.789 ( -2.144 -2.944 -2.569) 4.457 0.789 ( 2.144 -2.944 -2.569) 4.457 0.855 ( -1.735 -3.773 -2.755) 4.984 0.855 ( 1.735 -3.773 -2.755) 4.984 0.929 ( -0.715 0.430 0.476) 0.960 0.929 ( 0.715 0.430 0.476) 0.960 0.979 ( -1.100 -1.477 -1.140) 2.166 0.979 ( 1.100 -1.477 -1.140) 2.166 1.028 ( -0.584 0.453 0.652) 0.986 1.028 ( 0.584 0.453 0.652) 0.986 1.082 ( -1.925 -0.270 -0.756) 2.086 1.082 ( 1.925 -0.270 -0.756) 2.086 1.118 ( -0.860 -0.907 0.012) 1.250 1.118 ( 0.860 -0.907 0.012) 1.250 1.157 ( -0.816 -0.817 -1.863) 2.192 1.157 ( 0.816 -0.817 -1.863) 2.192 1.203 ( -0.824 -0.004 0.552) 0.991 1.203 ( 0.824 -0.004 0.552) 0.991 1.231 ( -0.836 0.320 0.936) 1.295 1.231 ( 0.836 0.320 0.936) 1.295 1.250 ( -1.812 0.184 0.623) 1.925 1.250 ( 1.812 0.184 0.623) 1.925 1.305 ( -1.696 0.923 -0.728) 2.063 1.305 ( 1.696 0.923 -0.728) 2.063 1.331 ( -1.916 1.517 0.900) 2.605 1.331 ( 1.916 1.517 0.900) 2.605 1.370 ( -1.705 0.467 -0.602) 1.868 1.370 ( 1.705 0.467 -0.602) 1.868 1.410 ( -0.760 0.219 0.783) 1.113 1.410 ( 0.760 0.219 0.783) 1.113 1.439 ( -1.159 -0.177 0.406) 1.241 1.439 ( 1.159 -0.177 0.406) 1.241 1.477 ( -1.324 0.269 -0.107) 1.355 1.477 ( 1.324 0.269 -0.107) 1.355 1.505 ( -1.367 -0.367 0.231) 1.435 1.505 ( 1.367 -0.367 0.231) 1.435 1.545 ( -1.427 -1.256 -0.533) 1.974 1.545 ( 1.427 -1.256 -0.533) 1.974 1.582 ( -0.496 0.426 0.967) 1.167 1.582 ( 0.496 0.426 0.967) 1.167 1.622 ( -1.622 3.731 2.585) 4.820 1.622 ( 1.622 3.731 2.585) 4.820 1.662 ( -0.969 2.179 2.264) 3.288 1.662 ( 0.969 2.179 2.264) 3.288 1.723 ( -1.518 2.116 3.138) 4.077 1.723 ( 1.518 2.116 3.138) 4.077 1.752 ( -2.920 3.380 2.714) 5.226 1.752 ( 2.920 3.380 2.714) 5.226 1.803 ( -2.339 0.613 0.279) 2.434 1.803 ( 2.339 0.613 0.279) 2.434 1.850 ( -2.000 1.065 1.472) 2.702 1.850 ( 2.000 1.065 1.472) 2.702 1.913 ( -2.070 2.578 1.784) 3.757 1.913 ( 2.070 2.578 1.784) 3.757 1.947 ( -3.471 2.540 2.552) 5.002 1.947 ( 3.471 2.540 2.552) 5.002 1.986 ( -1.879 1.071 1.203) 2.475 1.986 ( 1.879 1.071 1.203) 2.475 2.025 ( -5.116 2.116 3.383) 6.488 2.025 ( 5.116 2.116 3.383) 6.488 2.066 ( -0.751 -0.830 -1.200) 1.641 2.066 ( 0.751 -0.830 -1.200) 1.641 2.113 ( -3.881 -1.264 -1.775) 4.451 2.113 ( 3.881 -1.264 -1.775) 4.451 2.157 ( -1.968 -2.355 -1.803) 3.559 2.157 ( 1.968 -2.355 -1.803) 3.559 2.211 ( -0.382 0.483 -1.032) 1.202 2.211 ( 0.382 0.483 -1.032) 1.202 2.305 ( -4.698 -0.599 0.359) 4.750 2.305 ( 4.698 -0.599 0.359) 4.750 2.436 ( -3.393 -3.353 -3.409) 5.863 2.436 ( 3.393 -3.353 -3.409) 5.863 2.755 ( -7.312 4.692 5.334) 10.194 2.755 ( 7.312 4.692 5.334) 10.194 2.823 ( -0.957 1.723 -0.219) 1.983 2.823 ( 0.957 1.723 -0.219) 1.983 2.864 ( -1.177 -0.395 0.783) 1.468 2.864 ( 1.177 -0.395 0.783) 1.468 2.905 ( -2.257 -0.104 -0.370) 2.289 2.905 ( 2.257 -0.104 -0.370) 2.289 2.985 ( -0.892 -0.860 -0.516) 1.342 2.985 ( 0.892 -0.860 -0.516) 1.342 3.076 ( -4.201 3.183 1.071) 5.379 3.076 ( 4.201 3.183 1.071) 5.379 3.200 ( -2.402 -0.993 0.669) 2.684 3.200 ( 2.402 -0.993 0.669) 2.684 3.210 ( -1.548 -0.120 1.113) 1.911 3.210 ( 1.548 -0.120 1.113) 1.911 3.240 ( -0.875 0.235 1.144) 1.459 3.240 ( 0.875 0.235 1.144) 1.459 3.257 ( -1.818 0.768 1.318) 2.373 3.257 ( 1.818 0.768 1.318) 2.373 3.278 ( -1.651 1.039 0.614) 2.045 3.278 ( 1.651 1.039 0.614) 2.045 3.304 ( -2.046 1.676 0.802) 2.763 3.304 ( 2.046 1.676 0.802) 2.763 3.336 ( -3.591 0.026 -1.123) 3.763 3.336 ( 3.591 0.026 -1.123) 3.763 3.372 ( -1.035 -0.351 1.505) 1.860 3.372 ( 1.035 -0.351 1.505) 1.860 3.432 ( -2.850 -1.069 -0.729) 3.130 3.432 ( 2.850 -1.069 -0.729) 3.130 3.546 ( -1.252 1.978 -1.164) 2.614 3.546 ( 1.252 1.978 -1.164) 2.614 3.596 ( -1.558 -1.419 -0.150) 2.113 3.596 ( 1.558 -1.419 -0.150) 2.113 3.628 ( -2.540 -0.131 -1.322) 2.866 3.628 ( 2.540 -0.131 -1.322) 2.866 3.676 ( -4.805 -4.621 -4.699) 8.156 3.676 ( 4.805 -4.621 -4.699) 8.156 3.731 ( -1.073 -3.914 -3.536) 5.383 3.731 ( 1.073 -3.914 -3.536) 5.383 3.798 ( -2.687 -3.043 -1.593) 4.361 3.798 ( 2.687 -3.043 -1.593) 4.361 3.883 ( -0.606 -3.120 -3.830) 4.977 3.883 ( 0.606 -3.120 -3.830) 4.977 4.249 ( -1.260 0.244 -0.122) 1.289 4.249 ( 1.260 0.244 -0.122) 1.289 4.285 ( -1.115 -0.734 -0.065) 1.336 4.285 ( 1.115 -0.734 -0.065) 1.336 4.365 ( -0.228 0.808 0.479) 0.967 4.365 ( 0.228 0.808 0.479) 0.967 4.388 ( -1.170 -0.197 0.076) 1.189 4.388 ( 1.170 -0.197 0.076) 1.189 4.516 ( -0.468 1.256 0.835) 1.580 4.516 ( 0.468 1.256 0.835) 1.580 4.571 ( -3.924 1.587 1.716) 4.567 4.571 ( 3.924 1.587 1.716) 4.567 4.688 ( -1.753 1.058 0.665) 2.153 4.688 ( 1.753 1.058 0.665) 2.153 4.749 ( -2.918 -2.873 -2.163) 4.631 4.749 ( 2.918 -2.873 -2.163) 4.631 4.813 ( -2.409 -1.361 -1.431) 3.115 4.813 ( 2.409 -1.361 -1.431) 3.115 4.850 ( -0.151 -1.937 -2.064) 2.835 4.850 ( 0.151 -1.937 -2.064) 2.835 5.067 ( -0.477 1.392 1.402) 2.032 5.067 ( 0.477 1.392 1.402) 2.032 5.093 ( -0.780 0.257 0.235) 0.854 5.093 ( 0.780 0.257 0.235) 0.854 5.383 ( -0.985 1.175 0.761) 1.712 5.383 ( 0.985 1.175 0.761) 1.712 5.413 ( -0.357 -0.140 0.849) 0.932 5.413 ( 0.357 -0.140 0.849) 0.932 5.466 ( -1.363 0.198 -1.037) 1.724 5.466 ( 1.363 0.198 -1.037) 1.724 5.502 ( -1.823 -1.855 -1.200) 2.864 5.502 ( 1.823 -1.855 -1.200) 2.864 6.482 ( -0.917 0.597 0.602) 1.249 6.482 ( 0.917 0.597 0.602) 1.249 6.545 ( -0.407 -0.700 -0.702) 1.072 6.545 ( 0.407 -0.700 -0.702) 1.072 6.765 ( -3.041 3.073 3.032) 5.281 6.765 ( 3.041 3.073 3.032) 5.281 6.840 ( -0.418 0.749 0.796) 1.170 6.840 ( 0.418 0.749 0.796) 1.170 7.199 ( -0.372 0.652 0.629) 0.979 7.199 ( 0.372 0.652 0.629) 0.979 7.282 ( -3.742 -1.992 -1.977) 4.677 7.282 ( 3.742 -1.992 -1.977) 4.677 9.555 ( -1.125 1.403 1.300) 2.219 9.555 ( 1.125 1.403 1.300) 2.219 9.638 ( -1.200 0.345 0.884) 1.530 9.638 ( 1.200 0.345 0.884) 1.530 9.686 ( -3.372 2.293 1.552) 4.364 9.686 ( 3.372 2.293 1.552) 4.364 9.775 ( -1.947 -0.356 0.833) 2.147 9.775 ( 1.947 -0.356 0.833) 2.147 9.860 ( -3.635 0.521 -1.662) 4.031 9.860 ( 3.635 0.521 -1.662) 4.031 9.955 ( -1.113 -4.054 -1.482) 4.458 9.955 ( 1.113 -4.054 -1.482) 4.458 10.011 ( -2.439 -2.022 -3.479) 4.705 10.011 ( 2.439 -2.022 -3.479) 4.705 10.067 ( -1.369 -3.847 -3.665) 5.487 10.067 ( 1.369 -3.847 -3.665) 5.487 10.862 ( -1.060 4.640 4.011) 6.224 10.862 ( 1.060 4.640 4.011) 6.224 10.913 ( -2.286 1.849 5.189) 5.964 10.913 ( 2.286 1.849 5.189) 5.964 10.943 ( -2.408 4.699 1.460) 5.478 10.943 ( 2.408 4.699 1.460) 5.478 11.079 ( -5.569 -0.263 0.814) 5.634 11.079 ( 5.569 -0.263 0.814) 5.634 11.143 ( -5.299 0.264 -0.387) 5.320 11.143 ( 5.299 0.264 -0.387) 5.320 11.257 ( -2.671 -2.180 -2.099) 4.037 11.257 ( 2.671 -2.180 -2.099) 4.037 11.287 ( -1.123 -1.290 -1.190) 2.084 11.287 ( 1.123 -1.290 -1.190) 2.084 11.326 ( -0.534 -2.273 -2.350) 3.313 11.326 ( 0.534 -2.273 -2.350) 3.313 13.733 ( -0.066 0.014 0.013) 0.069 13.733 ( 0.066 0.014 0.013) 0.069 13.736 ( -0.016 -0.038 -0.038) 0.057 13.736 ( 0.016 -0.038 -0.038) 0.057 14.275 ( -0.045 -0.002 -0.002) 0.046 14.275 ( 0.045 -0.002 -0.002) 0.046 14.277 ( -0.016 -0.040 -0.040) 0.059 14.277 ( 0.016 -0.040 -0.040) 0.059 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 0.000 0.000 0.823) 0.823 0.672 ( 0.000 0.000 0.823) 0.823 0.735 ( -0.000 0.000 -2.358) 2.358 0.735 ( 0.000 0.000 -2.358) 2.358 0.765 ( -0.000 0.000 -3.950) 3.950 0.765 ( 0.000 0.000 -3.950) 3.950 0.782 ( 0.000 -0.000 -1.476) 1.476 0.782 ( 0.000 0.000 -1.476) 1.476 0.940 ( -0.000 0.000 -0.295) 0.295 0.940 ( 0.000 0.000 -0.295) 0.295 0.943 ( -0.000 -0.000 -0.281) 0.281 0.943 ( 0.000 0.000 -0.281) 0.281 1.050 ( 0.000 0.000 1.730) 1.730 1.050 ( 0.000 0.000 1.730) 1.730 1.075 ( 0.000 -0.000 2.543) 2.543 1.075 ( 0.000 0.000 2.543) 2.543 1.112 ( 0.000 0.000 -1.185) 1.185 1.112 ( 0.000 0.000 -1.185) 1.185 1.128 ( 0.000 0.000 -0.951) 0.951 1.128 ( 0.000 0.000 -0.951) 0.951 1.214 ( 0.000 -0.000 1.683) 1.683 1.214 ( 0.000 0.000 1.683) 1.683 1.219 ( -0.000 0.000 -0.142) 0.142 1.219 ( 0.000 0.000 -0.142) 0.142 1.265 ( 0.000 -0.000 0.971) 0.971 1.265 ( 0.000 0.000 0.971) 0.971 1.305 ( 0.000 0.000 0.319) 0.319 1.305 ( 0.000 0.000 0.319) 0.319 1.361 ( 0.000 0.000 -2.173) 2.173 1.361 ( 0.000 0.000 -2.173) 2.173 1.385 ( 0.000 0.000 -1.339) 1.339 1.385 ( 0.000 0.000 -1.339) 1.339 1.428 ( -0.000 0.000 1.168) 1.168 1.428 ( 0.000 0.000 1.168) 1.168 1.434 ( -0.000 -0.000 0.207) 0.207 1.434 ( 0.000 0.000 0.207) 0.207 1.490 ( -0.000 -0.000 -0.040) 0.040 1.490 ( 0.000 0.000 -0.040) 0.040 1.495 ( 0.000 -0.000 -0.479) 0.479 1.495 ( 0.000 0.000 -0.479) 0.479 1.520 ( 0.000 -0.000 -0.642) 0.642 1.520 ( 0.000 0.000 -0.642) 0.642 1.586 ( 0.000 0.000 -1.073) 1.073 1.586 ( 0.000 0.000 -1.073) 1.073 1.678 ( 0.000 0.000 2.440) 2.440 1.678 ( 0.000 0.000 2.440) 2.440 1.685 ( -0.000 0.000 3.779) 3.779 1.685 ( 0.000 0.000 3.779) 3.779 1.753 ( 0.000 0.000 4.445) 4.445 1.753 ( 0.000 0.000 4.445) 4.445 1.789 ( 0.000 0.000 3.794) 3.794 1.789 ( 0.000 0.000 3.794) 3.794 1.822 ( 0.000 0.000 2.029) 2.029 1.822 ( 0.000 0.000 2.029) 2.029 1.868 ( 0.000 0.000 0.158) 0.158 1.868 ( 0.000 0.000 0.158) 0.158 1.962 ( 0.000 0.000 1.249) 1.249 1.962 ( 0.000 0.000 1.249) 1.249 1.973 ( -0.000 0.000 0.479) 0.479 1.973 ( 0.000 0.000 0.479) 0.479 2.010 ( -0.000 0.000 1.879) 1.879 2.010 ( 0.000 0.000 1.879) 1.879 2.030 ( 0.000 -0.000 1.438) 1.438 2.030 ( 0.000 0.000 1.438) 1.438 2.075 ( 0.000 0.000 -0.791) 0.791 2.075 ( 0.000 0.000 -0.791) 0.791 2.102 ( 0.000 0.000 -1.898) 1.898 2.102 ( 0.000 0.000 -1.898) 1.898 2.151 ( 0.000 0.000 2.054) 2.054 2.151 ( 0.000 0.000 2.054) 2.054 2.152 ( -0.000 -0.000 2.170) 2.170 2.152 ( -0.000 0.000 2.170) 2.170 2.346 ( 0.000 0.000 -4.007) 4.007 2.346 ( 0.000 0.000 -4.007) 4.007 2.360 ( 0.000 -0.000 -3.632) 3.632 2.360 ( 0.000 0.000 -3.632) 3.632 2.817 ( 0.000 0.000 2.348) 2.348 2.817 ( 0.000 0.000 2.348) 2.348 2.849 ( 0.000 0.000 1.521) 1.521 2.849 ( 0.000 0.000 1.521) 1.521 2.881 ( 0.000 -0.000 0.844) 0.844 2.881 ( 0.000 0.000 0.844) 0.844 2.900 ( 0.000 0.000 -1.449) 1.449 2.900 ( 0.000 0.000 -1.449) 1.449 3.009 ( 0.000 -0.000 5.544) 5.544 3.009 ( 0.000 0.000 5.544) 5.544 3.036 ( 0.000 -0.000 2.172) 2.172 3.036 ( 0.000 0.000 2.172) 2.172 3.172 ( 0.000 0.000 3.264) 3.264 3.172 ( 0.000 0.000 3.264) 3.264 3.214 ( 0.000 0.000 0.825) 0.825 3.214 ( 0.000 0.000 0.825) 0.825 3.244 ( 0.000 -0.000 1.224) 1.224 3.244 ( 0.000 0.000 1.224) 1.224 3.269 ( 0.000 0.000 0.221) 0.221 3.269 ( 0.000 0.000 0.221) 0.221 3.296 ( -0.000 0.000 3.108) 3.108 3.296 ( 0.000 0.000 3.108) 3.108 3.312 ( 0.000 0.000 -0.018) 0.018 3.312 ( 0.000 0.000 -0.018) 0.018 3.372 ( 0.000 -0.000 0.478) 0.478 3.372 ( 0.000 0.000 0.478) 0.478 3.388 ( 0.000 0.000 -2.068) 2.068 3.388 ( 0.000 0.000 -2.068) 2.068 3.463 ( -0.000 0.000 -7.592) 7.592 3.463 ( -0.000 0.000 -7.592) 7.592 3.508 ( -0.000 -0.000 -5.771) 5.771 3.508 ( 0.000 0.000 -5.771) 5.771 3.585 ( 0.000 0.000 1.363) 1.363 3.585 ( 0.000 0.000 1.363) 1.363 3.591 ( -0.000 -0.000 -1.263) 1.263 3.591 ( -0.000 0.000 -1.263) 1.263 3.645 ( 0.000 0.000 -1.219) 1.219 3.645 ( 0.000 0.000 -1.219) 1.219 3.687 ( -0.000 0.000 -2.823) 2.823 3.687 ( 0.000 0.000 -2.823) 2.823 3.747 ( 0.000 0.000 -0.143) 0.143 3.747 ( 0.000 0.000 -0.143) 0.143 3.840 ( 0.000 0.000 -4.846) 4.846 3.840 ( 0.000 0.000 -4.846) 4.846 4.253 ( 0.000 0.000 0.038) 0.038 4.253 ( 0.000 0.000 0.038) 0.038 4.278 ( 0.000 0.000 -0.604) 0.604 4.278 ( 0.000 0.000 -0.604) 0.604 4.375 ( 0.000 -0.000 0.729) 0.729 4.375 ( 0.000 0.000 0.729) 0.729 4.386 ( 0.000 -0.000 0.709) 0.709 4.386 ( 0.000 0.000 0.709) 0.709 4.532 ( 0.000 0.000 1.338) 1.338 4.532 ( 0.000 0.000 1.338) 1.338 4.593 ( 0.000 0.000 0.745) 0.745 4.593 ( 0.000 0.000 0.745) 0.745 4.684 ( 0.000 0.000 1.258) 1.258 4.684 ( 0.000 0.000 1.258) 1.258 4.733 ( 0.000 0.000 -2.449) 2.449 4.733 ( 0.000 0.000 -2.449) 2.449 4.801 ( 0.000 0.000 -1.986) 1.986 4.801 ( 0.000 0.000 -1.986) 1.986 4.812 ( -0.000 0.000 -2.121) 2.121 4.812 ( 0.000 0.000 -2.121) 2.121 5.086 ( 0.000 0.000 1.194) 1.194 5.086 ( 0.000 0.000 1.194) 1.194 5.096 ( 0.000 0.000 0.568) 0.568 5.096 ( 0.000 0.000 0.568) 0.568 5.398 ( 0.000 0.000 1.119) 1.119 5.398 ( 0.000 0.000 1.119) 1.119 5.425 ( 0.000 -0.000 0.067) 0.067 5.425 ( 0.000 -0.000 0.067) 0.067 5.449 ( 0.000 0.000 -0.396) 0.396 5.449 ( 0.000 0.000 -0.396) 0.396 5.483 ( 0.000 0.000 -1.548) 1.548 5.483 ( 0.000 0.000 -1.548) 1.548 6.491 ( 0.000 0.000 0.813) 0.813 6.491 ( 0.000 0.000 0.813) 0.813 6.534 ( 0.000 0.000 -0.897) 0.897 6.534 ( 0.000 0.000 -0.897) 0.897 6.818 ( 0.000 0.000 2.517) 2.517 6.818 ( 0.000 0.000 2.517) 2.517 6.838 ( 0.000 -0.000 1.831) 1.831 6.838 ( 0.000 0.000 1.831) 1.831 7.224 ( 0.000 0.000 -0.678) 0.678 7.224 ( 0.000 0.000 -0.678) 0.678 7.238 ( -0.000 -0.000 -1.132) 1.132 7.238 ( 0.000 0.000 -1.132) 1.132 9.573 ( 0.000 0.000 2.051) 2.051 9.573 ( 0.000 0.000 2.051) 2.051 9.646 ( 0.000 0.000 0.092) 0.092 9.646 ( 0.000 0.000 0.092) 0.092 9.734 ( 0.000 -0.000 1.561) 1.561 9.734 ( 0.000 0.000 1.561) 1.561 9.758 ( 0.000 0.000 1.390) 1.390 9.758 ( 0.000 0.000 1.390) 1.390 9.881 ( 0.000 0.000 -0.751) 0.751 9.881 ( 0.000 0.000 -0.751) 0.751 9.895 ( -0.000 -0.000 -0.328) 0.328 9.895 ( -0.000 0.000 -0.328) 0.328 9.960 ( 0.000 0.000 -3.782) 3.782 9.960 ( 0.000 0.000 -3.782) 3.782 10.028 ( 0.000 0.000 -5.835) 5.835 10.028 ( 0.000 0.000 -5.835) 5.835 10.915 ( 0.000 0.000 6.081) 6.081 10.915 ( 0.000 0.000 6.081) 6.081 10.943 ( 0.000 0.000 5.186) 5.186 10.943 ( 0.000 0.000 5.186) 5.186 11.038 ( -0.000 -0.000 1.206) 1.206 11.038 ( -0.000 0.000 1.206) 1.206 11.056 ( 0.000 -0.000 -0.387) 0.387 11.056 ( 0.000 0.000 -0.387) 0.387 11.175 ( -0.000 -0.000 -0.984) 0.984 11.175 ( -0.000 0.000 -0.984) 0.984 11.180 ( 0.000 -0.000 -0.002) 0.002 11.180 ( 0.000 0.000 -0.002) 0.002 11.283 ( 0.000 0.000 -2.693) 2.693 11.283 ( -0.000 0.000 -2.693) 2.693 11.290 ( 0.000 -0.000 -3.082) 3.082 11.290 ( 0.000 0.000 -3.082) 3.082 13.734 ( 0.000 0.000 0.010) 0.010 13.734 ( 0.000 0.000 0.010) 0.010 13.735 ( 0.000 0.000 -0.035) 0.035 13.735 ( 0.000 0.000 -0.035) 0.035 14.275 ( 0.000 0.000 0.001) 0.001 14.275 ( 0.000 0.000 0.001) 0.001 14.276 ( 0.000 0.000 -0.043) 0.043 14.276 ( 0.000 0.000 -0.043) 0.043 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -0.193 -0.193 -0.193) 0.334 0.708 ( -0.193 -0.193 -0.193) 0.334 0.708 ( 0.193 0.193 0.193) 0.334 0.708 ( 0.193 0.193 0.193) 0.334 0.712 ( -1.608 -1.608 -1.608) 2.785 0.712 ( -1.608 -1.608 -1.608) 2.785 0.712 ( 1.608 1.608 1.608) 2.785 0.712 ( 1.608 1.608 1.608) 2.785 0.940 ( -0.101 -0.101 -0.101) 0.175 0.940 ( -0.101 -0.101 -0.101) 0.175 0.940 ( 0.101 0.101 0.101) 0.175 0.940 ( 0.101 0.101 0.101) 0.175 1.084 ( -0.551 -0.551 -0.551) 0.954 1.084 ( -0.551 -0.551 -0.551) 0.954 1.084 ( 0.551 0.551 0.551) 0.954 1.084 ( 0.551 0.551 0.551) 0.954 1.104 ( -0.253 -0.253 -0.253) 0.439 1.104 ( -0.253 -0.253 -0.253) 0.439 1.104 ( 0.253 0.253 0.253) 0.439 1.104 ( 0.253 0.253 0.253) 0.439 1.229 ( -0.263 -0.263 -0.263) 0.455 1.229 ( -0.263 -0.263 -0.263) 0.455 1.229 ( 0.263 0.263 0.263) 0.455 1.229 ( 0.263 0.263 0.263) 0.455 1.316 ( -0.011 -0.011 -0.011) 0.018 1.316 ( -0.011 -0.011 -0.011) 0.018 1.316 ( 0.011 0.011 0.011) 0.018 1.316 ( 0.011 0.011 0.011) 0.018 1.338 ( -1.184 -1.184 -1.184) 2.050 1.338 ( -1.184 -1.184 -1.184) 2.050 1.338 ( 1.184 1.184 1.184) 2.050 1.338 ( 1.184 1.184 1.184) 2.050 1.436 ( -0.017 -0.017 -0.017) 0.029 1.436 ( -0.017 -0.017 -0.017) 0.029 1.436 ( 0.017 0.017 0.017) 0.029 1.436 ( 0.017 0.017 0.017) 0.029 1.498 ( -0.109 -0.109 -0.109) 0.189 1.498 ( -0.109 -0.109 -0.109) 0.189 1.498 ( 0.109 0.109 0.109) 0.189 1.498 ( 0.109 0.109 0.109) 0.189 1.534 ( -1.248 -1.248 -1.248) 2.162 1.534 ( -1.248 -1.248 -1.248) 2.162 1.534 ( 1.248 1.248 1.248) 2.162 1.534 ( 1.248 1.248 1.248) 2.162 1.726 ( -0.274 -0.274 -0.274) 0.474 1.726 ( -0.274 -0.274 -0.274) 0.474 1.726 ( 0.274 0.274 0.274) 0.474 1.726 ( 0.274 0.274 0.274) 0.474 1.824 ( -0.444 -0.444 -0.444) 0.769 1.824 ( -0.444 -0.444 -0.444) 0.769 1.824 ( 0.444 0.444 0.444) 0.769 1.824 ( 0.444 0.444 0.444) 0.769 1.867 ( -0.439 -0.439 -0.439) 0.760 1.867 ( -0.439 -0.439 -0.439) 0.760 1.867 ( 0.439 0.439 0.439) 0.760 1.867 ( 0.439 0.439 0.439) 0.760 1.981 ( -0.113 -0.113 -0.113) 0.195 1.981 ( -0.113 -0.113 -0.113) 0.195 1.981 ( 0.113 0.113 0.113) 0.195 1.981 ( 0.113 0.113 0.113) 0.195 2.027 ( -0.120 -0.120 -0.120) 0.208 2.027 ( -0.120 -0.120 -0.120) 0.208 2.027 ( 0.120 0.120 0.120) 0.208 2.027 ( 0.120 0.120 0.120) 0.208 2.071 ( -0.125 -0.125 -0.125) 0.217 2.071 ( -0.125 -0.125 -0.125) 0.217 2.071 ( 0.125 0.125 0.125) 0.217 2.071 ( 0.125 0.125 0.125) 0.217 2.222 ( -0.367 -0.367 -0.367) 0.636 2.222 ( -0.367 -0.367 -0.367) 0.636 2.222 ( 0.367 0.367 0.367) 0.636 2.222 ( 0.367 0.367 0.367) 0.636 2.268 ( -0.729 -0.729 -0.729) 1.263 2.268 ( -0.729 -0.729 -0.729) 1.263 2.268 ( 0.729 0.729 0.729) 1.263 2.268 ( 0.729 0.729 0.729) 1.263 2.865 ( -0.254 -0.254 -0.254) 0.441 2.865 ( -0.254 -0.254 -0.254) 0.441 2.865 ( 0.254 0.254 0.254) 0.441 2.865 ( 0.254 0.254 0.254) 0.441 2.875 ( -0.274 -0.274 -0.274) 0.474 2.875 ( -0.274 -0.274 -0.274) 0.474 2.875 ( 0.274 0.274 0.274) 0.474 2.875 ( 0.274 0.274 0.274) 0.474 3.142 ( -0.329 -0.329 -0.329) 0.570 3.142 ( -0.329 -0.329 -0.329) 0.570 3.142 ( 0.329 0.329 0.329) 0.570 3.142 ( 0.329 0.329 0.329) 0.570 3.172 ( -0.416 -0.416 -0.416) 0.721 3.172 ( -0.416 -0.416 -0.416) 0.721 3.172 ( 0.416 0.416 0.416) 0.721 3.172 ( 0.416 0.416 0.416) 0.721 3.263 ( -0.211 -0.211 -0.211) 0.366 3.263 ( -0.211 -0.211 -0.211) 0.366 3.263 ( 0.211 0.211 0.211) 0.366 3.263 ( 0.211 0.211 0.211) 0.366 3.315 ( -0.385 -0.385 -0.385) 0.667 3.315 ( -0.385 -0.385 -0.385) 0.667 3.315 ( 0.385 0.385 0.385) 0.667 3.315 ( 0.385 0.385 0.385) 0.667 3.341 ( -0.281 -0.281 -0.281) 0.487 3.341 ( -0.281 -0.281 -0.281) 0.487 3.341 ( 0.281 0.281 0.281) 0.487 3.341 ( 0.281 0.281 0.281) 0.487 3.424 ( -0.902 -0.902 -0.902) 1.562 3.424 ( -0.902 -0.902 -0.902) 1.562 3.424 ( 0.902 0.902 0.902) 1.562 3.424 ( 0.902 0.902 0.902) 1.562 3.609 ( -1.030 -1.030 -1.030) 1.784 3.609 ( -1.030 -1.030 -1.030) 1.784 3.609 ( 1.030 1.030 1.030) 1.784 3.609 ( 1.030 1.030 1.030) 1.784 3.623 ( -0.321 -0.321 -0.321) 0.556 3.623 ( -0.321 -0.321 -0.321) 0.556 3.623 ( 0.321 0.321 0.321) 0.556 3.623 ( 0.321 0.321 0.321) 0.556 3.753 ( -0.948 -0.948 -0.948) 1.642 3.753 ( -0.948 -0.948 -0.948) 1.642 3.753 ( 0.948 0.948 0.948) 1.642 3.753 ( 0.948 0.948 0.948) 1.642 4.261 ( -0.405 -0.405 -0.405) 0.701 4.261 ( -0.405 -0.405 -0.405) 0.701 4.261 ( 0.405 0.405 0.405) 0.701 4.261 ( 0.405 0.405 0.405) 0.701 4.390 ( -0.230 -0.230 -0.230) 0.399 4.390 ( -0.230 -0.230 -0.230) 0.399 4.390 ( 0.230 0.230 0.230) 0.399 4.390 ( 0.230 0.230 0.230) 0.399 4.573 ( -1.220 -1.220 -1.220) 2.112 4.573 ( -1.220 -1.220 -1.220) 2.112 4.573 ( 1.220 1.220 1.220) 2.112 4.573 ( 1.220 1.220 1.220) 2.112 4.711 ( -0.240 -0.240 -0.240) 0.415 4.711 ( -0.240 -0.240 -0.240) 0.415 4.711 ( 0.240 0.240 0.240) 0.415 4.711 ( 0.240 0.240 0.240) 0.415 4.771 ( -0.264 -0.264 -0.264) 0.457 4.771 ( -0.264 -0.264 -0.264) 0.457 4.771 ( 0.264 0.264 0.264) 0.457 4.771 ( 0.264 0.264 0.264) 0.457 5.103 ( -0.097 -0.097 -0.097) 0.167 5.103 ( -0.097 -0.097 -0.097) 0.167 5.103 ( 0.097 0.097 0.097) 0.167 5.103 ( 0.097 0.097 0.097) 0.167 5.422 ( -0.338 -0.338 -0.338) 0.586 5.422 ( -0.338 -0.338 -0.338) 0.586 5.422 ( 0.338 0.338 0.338) 0.586 5.422 ( 0.338 0.338 0.338) 0.586 5.450 ( -0.539 -0.539 -0.539) 0.934 5.450 ( -0.539 -0.539 -0.539) 0.934 5.450 ( 0.539 0.539 0.539) 0.934 5.450 ( 0.539 0.539 0.539) 0.934 6.512 ( -0.596 -0.596 -0.596) 1.032 6.512 ( -0.596 -0.596 -0.596) 1.032 6.512 ( 0.596 0.596 0.596) 1.032 6.512 ( 0.596 0.596 0.596) 1.032 6.858 ( -0.303 -0.303 -0.303) 0.524 6.858 ( -0.303 -0.303 -0.303) 0.524 6.858 ( 0.303 0.303 0.303) 0.524 6.858 ( 0.303 0.303 0.303) 0.524 7.218 ( -0.223 -0.223 -0.223) 0.387 7.218 ( -0.223 -0.223 -0.223) 0.387 7.218 ( 0.223 0.223 0.223) 0.387 7.218 ( 0.223 0.223 0.223) 0.387 9.621 ( -1.144 -1.144 -1.144) 1.982 9.621 ( -1.144 -1.144 -1.144) 1.982 9.621 ( 1.144 1.144 1.144) 1.982 9.621 ( 1.144 1.144 1.144) 1.982 9.776 ( -0.776 -0.776 -0.776) 1.344 9.776 ( -0.776 -0.776 -0.776) 1.344 9.776 ( 0.776 0.776 0.776) 1.344 9.776 ( 0.776 0.776 0.776) 1.344 9.893 ( -0.593 -0.593 -0.593) 1.028 9.893 ( -0.593 -0.593 -0.593) 1.028 9.893 ( 0.593 0.593 0.593) 1.028 9.893 ( 0.593 0.593 0.593) 1.028 9.911 ( -1.122 -1.122 -1.122) 1.944 9.911 ( -1.122 -1.122 -1.122) 1.944 9.911 ( 1.122 1.122 1.122) 1.944 9.911 ( 1.122 1.122 1.122) 1.944 11.026 ( -0.112 -0.112 -0.112) 0.194 11.026 ( -0.112 -0.112 -0.112) 0.194 11.026 ( 0.112 0.112 0.112) 0.194 11.026 ( 0.112 0.112 0.112) 0.194 11.042 ( -0.733 -0.733 -0.733) 1.270 11.042 ( -0.733 -0.733 -0.733) 1.270 11.042 ( 0.733 0.733 0.733) 1.270 11.042 ( 0.733 0.733 0.733) 1.270 11.164 ( -0.690 -0.690 -0.690) 1.196 11.164 ( -0.690 -0.690 -0.690) 1.196 11.164 ( 0.690 0.690 0.690) 1.196 11.164 ( 0.690 0.690 0.690) 1.196 11.242 ( -0.048 -0.048 -0.048) 0.084 11.242 ( -0.048 -0.048 -0.048) 0.084 11.242 ( 0.048 0.048 0.048) 0.084 11.242 ( 0.048 0.048 0.048) 0.084 13.734 ( -0.017 -0.017 -0.017) 0.029 13.734 ( -0.017 -0.017 -0.017) 0.029 13.734 ( 0.017 0.017 0.017) 0.029 13.734 ( 0.017 0.017 0.017) 0.029 14.275 ( -0.017 -0.017 -0.017) 0.029 14.275 ( -0.017 -0.017 -0.017) 0.029 14.275 ( 0.017 0.017 0.017) 0.029 14.275 ( 0.017 0.017 0.017) 0.029 =================== 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 3/13056 10.0 40.767 40.767 40.767 0.000 0.000 0.000 3/13056 20.0 8.736 8.736 8.736 0.000 0.000 0.000 3/13056 30.0 4.380 4.380 4.380 0.000 0.000 0.000 3/13056 40.0 2.814 2.814 2.814 0.000 0.000 0.000 3/13056 50.0 2.044 2.044 2.044 0.000 0.000 0.000 3/13056 60.0 1.601 1.601 1.601 0.000 0.000 0.000 3/13056 70.0 1.317 1.317 1.317 0.000 0.000 0.000 3/13056 80.0 1.122 1.122 1.122 0.000 0.000 0.000 3/13056 90.0 0.980 0.980 0.980 0.000 0.000 0.000 3/13056 100.0 0.872 0.872 0.872 0.000 0.000 0.000 3/13056 110.0 0.787 0.787 0.787 0.000 0.000 0.000 3/13056 120.0 0.719 0.719 0.719 0.000 0.000 0.000 3/13056 130.0 0.662 0.662 0.662 0.000 0.000 0.000 3/13056 140.0 0.614 0.614 0.614 0.000 0.000 0.000 3/13056 150.0 0.573 0.573 0.573 0.000 0.000 0.000 3/13056 160.0 0.538 0.538 0.538 0.000 0.000 0.000 3/13056 170.0 0.507 0.507 0.507 0.000 0.000 0.000 3/13056 180.0 0.479 0.479 0.479 0.000 0.000 0.000 3/13056 190.0 0.455 0.455 0.455 0.000 0.000 0.000 3/13056 200.0 0.432 0.432 0.432 0.000 0.000 0.000 3/13056 210.0 0.412 0.412 0.412 0.000 0.000 0.000 3/13056 220.0 0.394 0.394 0.394 0.000 0.000 0.000 3/13056 230.0 0.377 0.377 0.377 0.000 0.000 0.000 3/13056 240.0 0.362 0.362 0.362 0.000 0.000 0.000 3/13056 250.0 0.348 0.348 0.348 0.000 0.000 0.000 3/13056 260.0 0.335 0.335 0.335 0.000 0.000 0.000 3/13056 270.0 0.323 0.323 0.323 0.000 0.000 0.000 3/13056 280.0 0.312 0.312 0.312 0.000 0.000 0.000 3/13056 290.0 0.301 0.301 0.301 0.000 0.000 0.000 3/13056 300.0 0.291 0.291 0.291 0.000 0.000 0.000 3/13056 310.0 0.282 0.282 0.282 0.000 0.000 0.000 3/13056 320.0 0.274 0.274 0.274 0.000 0.000 0.000 3/13056 330.0 0.265 0.265 0.265 0.000 0.000 0.000 3/13056 340.0 0.258 0.258 0.258 0.000 0.000 0.000 3/13056 350.0 0.251 0.251 0.251 0.000 0.000 0.000 3/13056 360.0 0.244 0.244 0.244 0.000 0.000 0.000 3/13056 370.0 0.237 0.237 0.237 0.000 0.000 0.000 3/13056 380.0 0.231 0.231 0.231 0.000 0.000 0.000 3/13056 390.0 0.225 0.225 0.225 0.000 0.000 0.000 3/13056 400.0 0.220 0.220 0.220 0.000 0.000 0.000 3/13056 410.0 0.215 0.215 0.215 0.000 0.000 0.000 3/13056 420.0 0.210 0.210 0.210 0.000 0.000 0.000 3/13056 430.0 0.205 0.205 0.205 0.000 0.000 0.000 3/13056 440.0 0.200 0.200 0.200 0.000 0.000 0.000 3/13056 450.0 0.196 0.196 0.196 0.000 0.000 0.000 3/13056 460.0 0.192 0.192 0.192 0.000 0.000 0.000 3/13056 470.0 0.188 0.188 0.188 0.000 0.000 0.000 3/13056 480.0 0.184 0.184 0.184 0.000 0.000 0.000 3/13056 490.0 0.180 0.180 0.180 0.000 0.000 0.000 3/13056 500.0 0.176 0.176 0.176 0.000 0.000 0.000 3/13056 510.0 0.173 0.173 0.173 0.000 0.000 0.000 3/13056 520.0 0.170 0.170 0.170 0.000 0.000 0.000 3/13056 530.0 0.167 0.167 0.167 0.000 0.000 0.000 3/13056 540.0 0.163 0.163 0.163 0.000 0.000 0.000 3/13056 550.0 0.161 0.161 0.161 0.000 0.000 0.000 3/13056 560.0 0.158 0.158 0.158 0.000 0.000 0.000 3/13056 570.0 0.155 0.155 0.155 0.000 0.000 0.000 3/13056 580.0 0.152 0.152 0.152 0.000 0.000 0.000 3/13056 590.0 0.150 0.150 0.150 0.000 0.000 0.000 3/13056 600.0 0.147 0.147 0.147 0.000 0.000 0.000 3/13056 610.0 0.145 0.145 0.145 0.000 0.000 0.000 3/13056 620.0 0.143 0.143 0.143 0.000 0.000 0.000 3/13056 630.0 0.140 0.140 0.140 0.000 0.000 0.000 3/13056 640.0 0.138 0.138 0.138 0.000 0.000 0.000 3/13056 650.0 0.136 0.136 0.136 0.000 0.000 0.000 3/13056 660.0 0.134 0.134 0.134 0.000 0.000 0.000 3/13056 670.0 0.132 0.132 0.132 0.000 0.000 0.000 3/13056 680.0 0.130 0.130 0.130 0.000 0.000 0.000 3/13056 690.0 0.128 0.128 0.128 0.000 0.000 0.000 3/13056 700.0 0.126 0.126 0.126 0.000 0.000 0.000 3/13056 710.0 0.125 0.125 0.125 0.000 0.000 0.000 3/13056 720.0 0.123 0.123 0.123 0.000 0.000 0.000 3/13056 730.0 0.121 0.121 0.121 0.000 0.000 0.000 3/13056 740.0 0.120 0.120 0.120 0.000 0.000 0.000 3/13056 750.0 0.118 0.118 0.118 0.000 0.000 0.000 3/13056 760.0 0.116 0.116 0.116 0.000 0.000 0.000 3/13056 770.0 0.115 0.115 0.115 0.000 0.000 0.000 3/13056 780.0 0.114 0.114 0.114 0.000 0.000 0.000 3/13056 790.0 0.112 0.112 0.112 0.000 0.000 0.000 3/13056 800.0 0.111 0.111 0.111 0.000 0.000 0.000 3/13056 810.0 0.109 0.109 0.109 0.000 0.000 0.000 3/13056 820.0 0.108 0.108 0.108 0.000 0.000 0.000 3/13056 830.0 0.107 0.107 0.107 0.000 0.000 0.000 3/13056 840.0 0.105 0.105 0.105 0.000 0.000 0.000 3/13056 850.0 0.104 0.104 0.104 0.000 0.000 0.000 3/13056 860.0 0.103 0.103 0.103 0.000 0.000 0.000 3/13056 870.0 0.102 0.102 0.102 0.000 0.000 0.000 3/13056 880.0 0.101 0.101 0.101 0.000 0.000 0.000 3/13056 890.0 0.100 0.100 0.100 0.000 0.000 0.000 3/13056 900.0 0.098 0.098 0.098 0.000 0.000 0.000 3/13056 910.0 0.097 0.097 0.097 0.000 0.000 0.000 3/13056 920.0 0.096 0.096 0.096 0.000 0.000 0.000 3/13056 930.0 0.095 0.095 0.095 0.000 0.000 0.000 3/13056 940.0 0.094 0.094 0.094 0.000 0.000 0.000 3/13056 950.0 0.093 0.093 0.093 0.000 0.000 0.000 3/13056 960.0 0.092 0.092 0.092 0.000 0.000 0.000 3/13056 970.0 0.091 0.091 0.091 0.000 0.000 0.000 3/13056 980.0 0.090 0.090 0.090 0.000 0.000 0.000 3/13056 990.0 0.090 0.090 0.090 0.000 0.000 0.000 3/13056 1000.0 0.089 0.089 0.089 0.000 0.000 0.000 3/13056 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:12:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|