----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:35:33]------------------------- 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 12.435859270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.435859270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.435859270000000 Atomic positions (fractional): *1 Sn 0.72680922360510 0.27319077639490 0.77319077639490 118.710 2 Sn 0.27319077639490 0.77319077639490 0.72680922360510 118.710 3 Sn 0.77319077639490 0.72680922360510 0.27319077639490 118.710 4 Sn 0.22680922360510 0.22680922360510 0.22680922360510 118.710 *5 Hg 0.52593058702851 0.76460725145108 0.53306976278499 200.590 6 Hg 0.23539274854892 0.03306976278499 0.97406941297149 200.590 *7 Hg 0.47373851027711 0.51857215453935 0.26217944322021 200.590 8 Hg 0.96693023721501 0.47406941297150 0.26460725145108 200.590 9 Hg 0.01857215453935 0.23782055677979 0.52626148972289 200.590 10 Hg 0.02593058702850 0.73539274854892 0.46693023721501 200.590 11 Hg 0.02626148972289 0.48142784546065 0.76217944322021 200.590 12 Hg 0.53306976278499 0.52593058702851 0.76460725145108 200.590 13 Hg 0.76217944322021 0.02626148972289 0.48142784546065 200.590 14 Hg 0.51857215453935 0.26217944322021 0.47373851027711 200.590 15 Hg 0.73782055677979 0.97373851027711 0.98142784546065 200.590 16 Hg 0.48142784546065 0.76217944322021 0.02626148972289 200.590 17 Hg 0.26217944322021 0.47373851027711 0.51857215453935 200.590 18 Hg 0.03306976278499 0.97406941297149 0.23539274854892 200.590 19 Hg 0.23782055677979 0.52626148972289 0.01857215453935 200.590 20 Hg 0.52626148972289 0.01857215453935 0.23782055677979 200.590 21 Hg 0.76460725145108 0.53306976278499 0.52593058702851 200.590 22 Hg 0.46693023721501 0.02593058702850 0.73539274854892 200.590 23 Hg 0.97373851027711 0.98142784546065 0.73782055677979 200.590 24 Hg 0.97406941297149 0.23539274854892 0.03306976278499 200.590 25 Hg 0.73539274854892 0.46693023721501 0.02593058702850 200.590 26 Hg 0.47406941297150 0.26460725145108 0.96693023721501 200.590 27 Hg 0.98142784546065 0.73782055677979 0.97373851027711 200.590 28 Hg 0.26460725145108 0.96693023721501 0.47406941297150 200.590 *29 As 0.06758936652690 0.93241063347310 0.43241063347310 74.922 *30 As 0.93086626773230 0.93086626773230 0.93086626773230 74.922 31 As 0.56758936652690 0.56758936652690 0.56758936652690 74.922 *32 As 0.45667135597189 0.95667135597189 0.54332864402811 74.922 *33 As 0.45557358759275 0.45557358759275 0.45557358759275 74.922 34 As 0.93241063347310 0.43241063347310 0.06758936652690 74.922 35 As 0.95557358759275 0.04442641240725 0.54442641240725 74.922 36 As 0.04332864402812 0.04332864402812 0.04332864402812 74.922 37 As 0.56913373226770 0.06913373226770 0.43086626773230 74.922 38 As 0.43086626773230 0.56913373226770 0.06913373226770 74.922 39 As 0.06913373226770 0.43086626773230 0.56913373226770 74.922 40 As 0.04442641240725 0.54442641240725 0.95557358759275 74.922 41 As 0.54442641240725 0.95557358759275 0.04442641240725 74.922 42 As 0.95667135597189 0.54332864402811 0.45667135597189 74.922 43 As 0.54332864402811 0.45667135597189 0.95667135597189 74.922 44 As 0.43241063347310 0.06758936652690 0.93241063347310 74.922 *45 Br 0.70824581195470 0.04978185013408 0.73787901353239 79.904 46 Br 0.79175418804530 0.95021814986592 0.23787901353238 79.904 47 Br 0.45021814986592 0.26212098646761 0.20824581195470 79.904 48 Br 0.54978185013408 0.76212098646761 0.29175418804530 79.904 *49 Br 0.29582126139293 0.97935713577889 0.23078832108276 79.904 50 Br 0.20824581195470 0.45021814986592 0.26212098646761 79.904 51 Br 0.02064286422111 0.73078832108276 0.20417873860707 79.904 52 Br 0.47935713577889 0.26921167891724 0.70417873860707 79.904 53 Br 0.97935713577889 0.23078832108276 0.29582126139293 79.904 54 Br 0.23787901353238 0.79175418804530 0.95021814986592 79.904 55 Br 0.04978185013408 0.73787901353239 0.70824581195470 79.904 56 Br 0.26921167891724 0.70417873860707 0.47935713577889 79.904 57 Br 0.26212098646761 0.20824581195470 0.45021814986592 79.904 58 Br 0.76212098646761 0.29175418804530 0.54978185013408 79.904 59 Br 0.76921167891724 0.79582126139293 0.52064286422111 79.904 60 Br 0.52064286422111 0.76921167891724 0.79582126139293 79.904 61 Br 0.73078832108276 0.20417873860707 0.02064286422111 79.904 62 Br 0.79582126139293 0.52064286422111 0.76921167891724 79.904 63 Br 0.95021814986592 0.23787901353238 0.79175418804530 79.904 64 Br 0.29175418804530 0.54978185013408 0.76212098646761 79.904 65 Br 0.73787901353239 0.70824581195470 0.04978185013408 79.904 66 Br 0.23078832108276 0.29582126139293 0.97935713577889 79.904 67 Br 0.20417873860707 0.02064286422111 0.73078832108276 79.904 68 Br 0.70417873860707 0.47935713577889 0.26921167891724 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.435859270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.435859270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.435859270000000 Atomic positions (fractional): *1 Sn 0.72680922360510 0.27319077639490 0.77319077639490 118.710 > 1 2 Sn 0.27319077639490 0.77319077639490 0.72680922360510 118.710 > 2 3 Sn 0.77319077639490 0.72680922360510 0.27319077639490 118.710 > 3 4 Sn 0.22680922360510 0.22680922360510 0.22680922360510 118.710 > 4 *5 Hg 0.52593058702851 0.76460725145108 0.53306976278499 200.590 > 5 6 Hg 0.23539274854892 0.03306976278499 0.97406941297149 200.590 > 6 *7 Hg 0.47373851027711 0.51857215453935 0.26217944322021 200.590 > 7 8 Hg 0.96693023721501 0.47406941297150 0.26460725145108 200.590 > 8 9 Hg 0.01857215453935 0.23782055677979 0.52626148972289 200.590 > 9 10 Hg 0.02593058702850 0.73539274854892 0.46693023721501 200.590 > 10 11 Hg 0.02626148972289 0.48142784546065 0.76217944322021 200.590 > 11 12 Hg 0.53306976278499 0.52593058702851 0.76460725145108 200.590 > 12 13 Hg 0.76217944322021 0.02626148972289 0.48142784546065 200.590 > 13 14 Hg 0.51857215453935 0.26217944322021 0.47373851027711 200.590 > 14 15 Hg 0.73782055677979 0.97373851027711 0.98142784546065 200.590 > 15 16 Hg 0.48142784546065 0.76217944322021 0.02626148972289 200.590 > 16 17 Hg 0.26217944322021 0.47373851027711 0.51857215453935 200.590 > 17 18 Hg 0.03306976278499 0.97406941297149 0.23539274854892 200.590 > 18 19 Hg 0.23782055677979 0.52626148972289 0.01857215453935 200.590 > 19 20 Hg 0.52626148972289 0.01857215453935 0.23782055677979 200.590 > 20 21 Hg 0.76460725145108 0.53306976278499 0.52593058702851 200.590 > 21 22 Hg 0.46693023721501 0.02593058702850 0.73539274854892 200.590 > 22 23 Hg 0.97373851027711 0.98142784546065 0.73782055677979 200.590 > 23 24 Hg 0.97406941297149 0.23539274854892 0.03306976278499 200.590 > 24 25 Hg 0.73539274854892 0.46693023721501 0.02593058702850 200.590 > 25 26 Hg 0.47406941297150 0.26460725145108 0.96693023721501 200.590 > 26 27 Hg 0.98142784546065 0.73782055677979 0.97373851027711 200.590 > 27 28 Hg 0.26460725145108 0.96693023721501 0.47406941297150 200.590 > 28 *29 As 0.06758936652690 0.93241063347310 0.43241063347310 74.922 > 29 *30 As 0.93086626773230 0.93086626773230 0.93086626773230 74.922 > 30 31 As 0.56758936652690 0.56758936652690 0.56758936652690 74.922 > 31 *32 As 0.45667135597189 0.95667135597189 0.54332864402811 74.922 > 32 *33 As 0.45557358759275 0.45557358759275 0.45557358759275 74.922 > 33 34 As 0.93241063347310 0.43241063347310 0.06758936652690 74.922 > 34 35 As 0.95557358759275 0.04442641240725 0.54442641240725 74.922 > 35 36 As 0.04332864402812 0.04332864402812 0.04332864402812 74.922 > 36 37 As 0.56913373226770 0.06913373226770 0.43086626773230 74.922 > 37 38 As 0.43086626773230 0.56913373226770 0.06913373226770 74.922 > 38 39 As 0.06913373226770 0.43086626773230 0.56913373226770 74.922 > 39 40 As 0.04442641240725 0.54442641240725 0.95557358759275 74.922 > 40 41 As 0.54442641240725 0.95557358759275 0.04442641240725 74.922 > 41 42 As 0.95667135597189 0.54332864402811 0.45667135597189 74.922 > 42 43 As 0.54332864402811 0.45667135597189 0.95667135597189 74.922 > 43 44 As 0.43241063347310 0.06758936652690 0.93241063347310 74.922 > 44 *45 Br 0.70824581195470 0.04978185013408 0.73787901353239 79.904 > 45 46 Br 0.79175418804530 0.95021814986592 0.23787901353238 79.904 > 46 47 Br 0.45021814986592 0.26212098646761 0.20824581195470 79.904 > 47 48 Br 0.54978185013408 0.76212098646761 0.29175418804530 79.904 > 48 *49 Br 0.29582126139293 0.97935713577889 0.23078832108276 79.904 > 49 50 Br 0.20824581195470 0.45021814986592 0.26212098646761 79.904 > 50 51 Br 0.02064286422111 0.73078832108276 0.20417873860707 79.904 > 51 52 Br 0.47935713577889 0.26921167891724 0.70417873860707 79.904 > 52 53 Br 0.97935713577889 0.23078832108276 0.29582126139293 79.904 > 53 54 Br 0.23787901353238 0.79175418804530 0.95021814986592 79.904 > 54 55 Br 0.04978185013408 0.73787901353239 0.70824581195470 79.904 > 55 56 Br 0.26921167891724 0.70417873860707 0.47935713577889 79.904 > 56 57 Br 0.26212098646761 0.20824581195470 0.45021814986592 79.904 > 57 58 Br 0.76212098646761 0.29175418804530 0.54978185013408 79.904 > 58 59 Br 0.76921167891724 0.79582126139293 0.52064286422111 79.904 > 59 60 Br 0.52064286422111 0.76921167891724 0.79582126139293 79.904 > 60 61 Br 0.73078832108276 0.20417873860707 0.02064286422111 79.904 > 61 62 Br 0.79582126139293 0.52064286422111 0.76921167891724 79.904 > 62 63 Br 0.95021814986592 0.23787901353238 0.79175418804530 79.904 > 63 64 Br 0.29175418804530 0.54978185013408 0.76212098646761 79.904 > 64 65 Br 0.73787901353239 0.70824581195470 0.04978185013408 79.904 > 65 66 Br 0.23078832108276 0.29582126139293 0.97935713577889 79.904 > 66 67 Br 0.20417873860707 0.02064286422111 0.73078832108276 79.904 > 67 68 Br 0.70417873860707 0.47935713577889 0.26921167891724 79.904 > 68 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.435859270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.435859270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.435859270000000 Atomic positions (fractional): *1 Sn 0.72680922360510 0.27319077639490 0.77319077639490 118.710 > 1 2 Sn 0.27319077639490 0.77319077639490 0.72680922360510 118.710 > 2 3 Sn 0.77319077639490 0.72680922360510 0.27319077639490 118.710 > 3 4 Sn 0.22680922360510 0.22680922360510 0.22680922360510 118.710 > 4 *5 Hg 0.52593058702851 0.76460725145108 0.53306976278499 200.590 > 5 6 Hg 0.23539274854892 0.03306976278499 0.97406941297149 200.590 > 6 *7 Hg 0.47373851027711 0.51857215453935 0.26217944322021 200.590 > 7 8 Hg 0.96693023721501 0.47406941297150 0.26460725145108 200.590 > 8 9 Hg 0.01857215453935 0.23782055677979 0.52626148972289 200.590 > 9 10 Hg 0.02593058702850 0.73539274854892 0.46693023721501 200.590 > 10 11 Hg 0.02626148972289 0.48142784546065 0.76217944322021 200.590 > 11 12 Hg 0.53306976278499 0.52593058702851 0.76460725145108 200.590 > 12 13 Hg 0.76217944322021 0.02626148972289 0.48142784546065 200.590 > 13 14 Hg 0.51857215453935 0.26217944322021 0.47373851027711 200.590 > 14 15 Hg 0.73782055677979 0.97373851027711 0.98142784546065 200.590 > 15 16 Hg 0.48142784546065 0.76217944322021 0.02626148972289 200.590 > 16 17 Hg 0.26217944322021 0.47373851027711 0.51857215453935 200.590 > 17 18 Hg 0.03306976278499 0.97406941297149 0.23539274854892 200.590 > 18 19 Hg 0.23782055677979 0.52626148972289 0.01857215453935 200.590 > 19 20 Hg 0.52626148972289 0.01857215453935 0.23782055677979 200.590 > 20 21 Hg 0.76460725145108 0.53306976278499 0.52593058702851 200.590 > 21 22 Hg 0.46693023721501 0.02593058702850 0.73539274854892 200.590 > 22 23 Hg 0.97373851027711 0.98142784546065 0.73782055677979 200.590 > 23 24 Hg 0.97406941297149 0.23539274854892 0.03306976278499 200.590 > 24 25 Hg 0.73539274854892 0.46693023721501 0.02593058702850 200.590 > 25 26 Hg 0.47406941297150 0.26460725145108 0.96693023721501 200.590 > 26 27 Hg 0.98142784546065 0.73782055677979 0.97373851027711 200.590 > 27 28 Hg 0.26460725145108 0.96693023721501 0.47406941297150 200.590 > 28 *29 As 0.06758936652690 0.93241063347310 0.43241063347310 74.922 > 29 *30 As 0.93086626773230 0.93086626773230 0.93086626773230 74.922 > 30 31 As 0.56758936652690 0.56758936652690 0.56758936652690 74.922 > 31 *32 As 0.45667135597189 0.95667135597189 0.54332864402811 74.922 > 32 *33 As 0.45557358759275 0.45557358759275 0.45557358759275 74.922 > 33 34 As 0.93241063347310 0.43241063347310 0.06758936652690 74.922 > 34 35 As 0.95557358759275 0.04442641240725 0.54442641240725 74.922 > 35 36 As 0.04332864402812 0.04332864402812 0.04332864402812 74.922 > 36 37 As 0.56913373226770 0.06913373226770 0.43086626773230 74.922 > 37 38 As 0.43086626773230 0.56913373226770 0.06913373226770 74.922 > 38 39 As 0.06913373226770 0.43086626773230 0.56913373226770 74.922 > 39 40 As 0.04442641240725 0.54442641240725 0.95557358759275 74.922 > 40 41 As 0.54442641240725 0.95557358759275 0.04442641240725 74.922 > 41 42 As 0.95667135597189 0.54332864402811 0.45667135597189 74.922 > 42 43 As 0.54332864402811 0.45667135597189 0.95667135597189 74.922 > 43 44 As 0.43241063347310 0.06758936652690 0.93241063347310 74.922 > 44 *45 Br 0.70824581195470 0.04978185013408 0.73787901353239 79.904 > 45 46 Br 0.79175418804530 0.95021814986592 0.23787901353238 79.904 > 46 47 Br 0.45021814986592 0.26212098646761 0.20824581195470 79.904 > 47 48 Br 0.54978185013408 0.76212098646761 0.29175418804530 79.904 > 48 *49 Br 0.29582126139293 0.97935713577889 0.23078832108276 79.904 > 49 50 Br 0.20824581195470 0.45021814986592 0.26212098646761 79.904 > 50 51 Br 0.02064286422111 0.73078832108276 0.20417873860707 79.904 > 51 52 Br 0.47935713577889 0.26921167891724 0.70417873860707 79.904 > 52 53 Br 0.97935713577889 0.23078832108276 0.29582126139293 79.904 > 53 54 Br 0.23787901353238 0.79175418804530 0.95021814986592 79.904 > 54 55 Br 0.04978185013408 0.73787901353239 0.70824581195470 79.904 > 55 56 Br 0.26921167891724 0.70417873860707 0.47935713577889 79.904 > 56 57 Br 0.26212098646761 0.20824581195470 0.45021814986592 79.904 > 57 58 Br 0.76212098646761 0.29175418804530 0.54978185013408 79.904 > 58 59 Br 0.76921167891724 0.79582126139293 0.52064286422111 79.904 > 59 60 Br 0.52064286422111 0.76921167891724 0.79582126139293 79.904 > 60 61 Br 0.73078832108276 0.20417873860707 0.02064286422111 79.904 > 61 62 Br 0.79582126139293 0.52064286422111 0.76921167891724 79.904 > 62 63 Br 0.95021814986592 0.23787901353238 0.79175418804530 79.904 > 63 64 Br 0.29175418804530 0.54978185013408 0.76212098646761 79.904 > 64 65 Br 0.73787901353239 0.70824581195470 0.04978185013408 79.904 > 65 66 Br 0.23078832108276 0.29582126139293 0.97935713577889 79.904 > 66 67 Br 0.20417873860707 0.02064286422111 0.73078832108276 79.904 > 67 68 Br 0.70417873860707 0.47935713577889 0.26921167891724 79.904 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4298592 0.0000000 0.0000000 0.0000000 9.4298592 0.0000000 0.0000000 0.0000000 9.4298592 -------------------------- Born effective charges -------------------------- 1 Sn 3.2325975 0.5029363 0.2727082 0.2727082 3.2325975 -0.5029363 0.5029363 -0.2727082 3.2325975 2 Sn 3.2325975 -0.5029363 0.2727082 -0.2727082 3.2325975 0.5029363 0.5029363 0.2727082 3.2325975 3 Sn 3.2325975 0.5029363 -0.2727082 0.2727082 3.2325975 0.5029363 -0.5029363 0.2727082 3.2325975 4 Sn 3.2325975 -0.5029363 -0.2727082 -0.2727082 3.2325975 -0.5029363 -0.5029363 -0.2727082 3.2325975 5 Hg 1.6959382 -0.4433050 -0.3766319 -0.3049122 2.4725515 -0.1122551 -0.5259926 -0.1340493 1.6622441 6 Hg 2.4725515 0.1122551 -0.3049122 0.1340493 1.6622441 0.5259926 -0.4433050 0.3766319 1.6959382 7 Hg 1.7987686 0.3543270 0.1353897 0.6296474 1.2104158 -0.4558859 0.0282331 -0.3919156 2.5863604 8 Hg 1.6622441 -0.5259926 0.1340493 -0.3766319 1.6959382 0.4433050 0.1122551 0.3049122 2.4725515 9 Hg 1.2104158 0.4558859 -0.6296474 0.3919156 2.5863604 0.0282331 -0.3543270 0.1353897 1.7987686 10 Hg 1.6959382 0.4433050 0.3766319 0.3049122 2.4725515 -0.1122551 0.5259926 -0.1340493 1.6622441 11 Hg 1.7987686 0.3543270 -0.1353897 0.6296474 1.2104158 0.4558859 -0.0282331 0.3919156 2.5863604 12 Hg 1.6622441 -0.5259926 -0.1340493 -0.3766319 1.6959382 -0.4433050 -0.1122551 -0.3049122 2.4725515 13 Hg 2.5863604 -0.0282331 0.3919156 -0.1353897 1.7987686 0.3543270 0.4558859 0.6296474 1.2104158 14 Hg 1.2104158 -0.4558859 0.6296474 -0.3919156 2.5863604 0.0282331 0.3543270 0.1353897 1.7987686 15 Hg 2.5863604 -0.0282331 -0.3919156 -0.1353897 1.7987686 -0.3543270 -0.4558859 -0.6296474 1.2104158 16 Hg 1.2104158 0.4558859 0.6296474 0.3919156 2.5863604 -0.0282331 0.3543270 -0.1353897 1.7987686 17 Hg 2.5863604 0.0282331 -0.3919156 0.1353897 1.7987686 0.3543270 -0.4558859 0.6296474 1.2104158 18 Hg 1.6622441 0.5259926 0.1340493 0.3766319 1.6959382 -0.4433050 0.1122551 -0.3049122 2.4725515 19 Hg 2.5863604 0.0282331 0.3919156 0.1353897 1.7987686 -0.3543270 0.4558859 -0.6296474 1.2104158 20 Hg 1.7987686 -0.3543270 0.1353897 -0.6296474 1.2104158 0.4558859 0.0282331 0.3919156 2.5863604 21 Hg 2.4725515 -0.1122551 -0.3049122 -0.1340493 1.6622441 -0.5259926 -0.4433050 -0.3766319 1.6959382 22 Hg 1.6622441 0.5259926 -0.1340493 0.3766319 1.6959382 0.4433050 -0.1122551 0.3049122 2.4725515 23 Hg 1.7987686 -0.3543270 -0.1353897 -0.6296474 1.2104158 -0.4558859 -0.0282331 -0.3919156 2.5863604 24 Hg 1.6959382 -0.4433050 0.3766319 -0.3049122 2.4725515 0.1122551 0.5259926 0.1340493 1.6622441 25 Hg 2.4725515 -0.1122551 0.3049122 -0.1340493 1.6622441 0.5259926 0.4433050 0.3766319 1.6959382 26 Hg 1.6959382 0.4433050 -0.3766319 0.3049122 2.4725515 0.1122551 -0.5259926 0.1340493 1.6622441 27 Hg 1.2104158 -0.4558859 -0.6296474 -0.3919156 2.5863604 -0.0282331 -0.3543270 -0.1353897 1.7987686 28 Hg 2.4725515 0.1122551 0.3049122 0.1340493 1.6622441 -0.5259926 0.4433050 -0.3766319 1.6959382 29 As -0.5485465 -0.2646766 -0.4473219 -0.4473219 -0.5485465 0.2646766 -0.2646766 0.4473219 -0.5485465 30 As -0.5401109 0.2361154 0.3167349 0.3167349 -0.5401109 0.2361154 0.2361154 0.3167349 -0.5401109 31 As -0.5485465 0.2646766 0.4473219 0.4473219 -0.5485465 0.2646766 0.2646766 0.4473219 -0.5485465 32 As -0.5468035 0.2172202 -0.3467943 0.3467943 -0.5468035 -0.2172202 -0.2172202 -0.3467943 -0.5468035 33 As -0.3849755 0.2103005 0.3395312 0.3395312 -0.3849755 0.2103005 0.2103005 0.3395312 -0.3849755 34 As -0.5485465 0.2646766 -0.4473219 0.4473219 -0.5485465 -0.2646766 -0.2646766 -0.4473219 -0.5485465 35 As -0.3849755 -0.2103005 -0.3395312 -0.3395312 -0.3849755 0.2103005 -0.2103005 0.3395312 -0.3849755 36 As -0.5468035 0.2172202 0.3467943 0.3467943 -0.5468035 0.2172202 0.2172202 0.3467943 -0.5468035 37 As -0.5401109 0.2361154 -0.3167349 0.3167349 -0.5401109 -0.2361154 -0.2361154 -0.3167349 -0.5401109 38 As -0.5401109 -0.2361154 -0.3167349 -0.3167349 -0.5401109 0.2361154 -0.2361154 0.3167349 -0.5401109 39 As -0.5401109 -0.2361154 0.3167349 -0.3167349 -0.5401109 -0.2361154 0.2361154 -0.3167349 -0.5401109 40 As -0.3849755 0.2103005 -0.3395312 0.3395312 -0.3849755 -0.2103005 -0.2103005 -0.3395312 -0.3849755 41 As -0.3849755 -0.2103005 0.3395312 -0.3395312 -0.3849755 -0.2103005 0.2103005 -0.3395312 -0.3849755 42 As -0.5468035 -0.2172202 0.3467943 -0.3467943 -0.5468035 -0.2172202 0.2172202 -0.3467943 -0.5468035 43 As -0.5468035 -0.2172202 -0.3467943 -0.3467943 -0.5468035 0.2172202 -0.2172202 0.3467943 -0.5468035 44 As -0.5485465 -0.2646766 0.4473219 -0.4473219 -0.5485465 -0.2646766 0.2646766 -0.4473219 -0.5485465 45 Br -2.1076496 -0.4059754 -0.1142559 -0.1518718 -2.0954577 0.0005865 0.0121177 0.0228642 -1.8119004 46 Br -2.1076496 -0.4059754 0.1142559 -0.1518718 -2.0954577 -0.0005865 -0.0121177 -0.0228642 -1.8119004 47 Br -2.0954577 0.0005865 0.1518718 0.0228642 -1.8119004 -0.0121177 0.4059754 0.1142559 -2.1076496 48 Br -2.0954577 -0.0005865 0.1518718 -0.0228642 -1.8119004 0.0121177 0.4059754 -0.1142559 -2.1076496 49 Br -2.8261311 0.0968625 0.2538007 0.2987107 -1.4278919 0.3408817 0.2241630 0.2097660 -2.3694089 50 Br -2.1076496 0.4059754 0.1142559 0.1518718 -2.0954577 0.0005865 -0.0121177 0.0228642 -1.8119004 51 Br -1.4278919 -0.3408817 0.2987107 -0.2097660 -2.3694089 -0.2241630 0.0968625 -0.2538007 -2.8261311 52 Br -1.4278919 -0.3408817 -0.2987107 -0.2097660 -2.3694089 0.2241630 -0.0968625 0.2538007 -2.8261311 53 Br -1.4278919 0.3408817 0.2987107 0.2097660 -2.3694089 0.2241630 0.0968625 0.2538007 -2.8261311 54 Br -1.8119004 -0.0121177 -0.0228642 0.1142559 -2.1076496 -0.4059754 -0.0005865 -0.1518718 -2.0954577 55 Br -2.0954577 0.0005865 -0.1518718 0.0228642 -1.8119004 0.0121177 -0.4059754 -0.1142559 -2.1076496 56 Br -2.3694089 0.2241630 -0.2097660 0.2538007 -2.8261311 -0.0968625 -0.3408817 -0.2987107 -1.4278919 57 Br -1.8119004 -0.0121177 0.0228642 0.1142559 -2.1076496 0.4059754 0.0005865 0.1518718 -2.0954577 58 Br -1.8119004 0.0121177 -0.0228642 -0.1142559 -2.1076496 0.4059754 -0.0005865 0.1518718 -2.0954577 59 Br -2.3694089 -0.2241630 0.2097660 -0.2538007 -2.8261311 -0.0968625 0.3408817 -0.2987107 -1.4278919 60 Br -1.4278919 0.3408817 -0.2987107 0.2097660 -2.3694089 -0.2241630 -0.0968625 -0.2538007 -2.8261311 61 Br -2.3694089 -0.2241630 -0.2097660 -0.2538007 -2.8261311 0.0968625 -0.3408817 0.2987107 -1.4278919 62 Br -2.8261311 -0.0968625 -0.2538007 -0.2987107 -1.4278919 0.3408817 -0.2241630 0.2097660 -2.3694089 63 Br -2.0954577 -0.0005865 -0.1518718 -0.0228642 -1.8119004 -0.0121177 -0.4059754 0.1142559 -2.1076496 64 Br -2.1076496 0.4059754 -0.1142559 0.1518718 -2.0954577 -0.0005865 0.0121177 -0.0228642 -1.8119004 65 Br -1.8119004 0.0121177 0.0228642 -0.1142559 -2.1076496 -0.4059754 0.0005865 -0.1518718 -2.0954577 66 Br -2.3694089 0.2241630 0.2097660 0.2538007 -2.8261311 0.0968625 0.3408817 0.2987107 -1.4278919 67 Br -2.8261311 0.0968625 -0.2538007 0.2987107 -1.4278919 -0.3408817 -0.2241630 -0.2097660 -2.3694089 68 Br -2.8261311 -0.0968625 0.2538007 -0.2987107 -1.4278919 -0.3408817 0.2241630 -0.2097660 -2.3694089 ---------------------------------------------------------------------------- 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) 216 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 34 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, 34), data: (500, 68) @ (68, 34) |-- (250, 216), data: True |-- (250, 216), data: True ----- Solver_atoms: 1 -- 68 / 68 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 720 - Time: 1.725 Solver_block: 200 / 720 - Time: 1.727 Solver_block: 300 / 720 - Time: 1.673 Solver_block: 400 / 720 - Time: 1.678 Solver_block: 500 / 720 - Time: 1.676 Solver_block: 600 / 720 - Time: 1.731 Solver_block: 700 / 720 - Time: 1.697 Solver_block: 720 / 720 - Time: 0.433 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 12.600 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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) 216 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 34 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, 34), data: (500, 68) @ (68, 34) |-- (250, 216), data: True |-- (250, 216), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 17:36:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:36:06]------------------------- 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 12.435859270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.435859270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.435859270000000 Atomic positions (fractional): 1 Sn 0.72680922360510 0.27319077639490 0.77319077639490 118.710 2 Sn 0.27319077639490 0.77319077639490 0.72680922360510 118.710 3 Sn 0.77319077639490 0.72680922360510 0.27319077639490 118.710 4 Sn 0.22680922360510 0.22680922360510 0.22680922360510 118.710 5 Hg 0.52593058702851 0.76460725145108 0.53306976278499 200.590 6 Hg 0.23539274854892 0.03306976278499 0.97406941297149 200.590 7 Hg 0.47373851027711 0.51857215453935 0.26217944322021 200.590 8 Hg 0.96693023721501 0.47406941297150 0.26460725145108 200.590 9 Hg 0.01857215453935 0.23782055677979 0.52626148972289 200.590 10 Hg 0.02593058702850 0.73539274854892 0.46693023721501 200.590 11 Hg 0.02626148972289 0.48142784546065 0.76217944322021 200.590 12 Hg 0.53306976278499 0.52593058702851 0.76460725145108 200.590 13 Hg 0.76217944322021 0.02626148972289 0.48142784546065 200.590 14 Hg 0.51857215453935 0.26217944322021 0.47373851027711 200.590 15 Hg 0.73782055677979 0.97373851027711 0.98142784546065 200.590 16 Hg 0.48142784546065 0.76217944322021 0.02626148972289 200.590 17 Hg 0.26217944322021 0.47373851027711 0.51857215453935 200.590 18 Hg 0.03306976278499 0.97406941297149 0.23539274854892 200.590 19 Hg 0.23782055677979 0.52626148972289 0.01857215453935 200.590 20 Hg 0.52626148972289 0.01857215453935 0.23782055677979 200.590 21 Hg 0.76460725145108 0.53306976278499 0.52593058702851 200.590 22 Hg 0.46693023721501 0.02593058702850 0.73539274854892 200.590 23 Hg 0.97373851027711 0.98142784546065 0.73782055677979 200.590 24 Hg 0.97406941297149 0.23539274854892 0.03306976278499 200.590 25 Hg 0.73539274854892 0.46693023721501 0.02593058702850 200.590 26 Hg 0.47406941297150 0.26460725145108 0.96693023721501 200.590 27 Hg 0.98142784546065 0.73782055677979 0.97373851027711 200.590 28 Hg 0.26460725145108 0.96693023721501 0.47406941297150 200.590 29 As 0.06758936652690 0.93241063347310 0.43241063347310 74.922 30 As 0.93086626773230 0.93086626773230 0.93086626773230 74.922 31 As 0.56758936652690 0.56758936652690 0.56758936652690 74.922 32 As 0.45667135597189 0.95667135597189 0.54332864402811 74.922 33 As 0.45557358759275 0.45557358759275 0.45557358759275 74.922 34 As 0.93241063347310 0.43241063347310 0.06758936652690 74.922 35 As 0.95557358759275 0.04442641240725 0.54442641240725 74.922 36 As 0.04332864402812 0.04332864402812 0.04332864402812 74.922 37 As 0.56913373226770 0.06913373226770 0.43086626773230 74.922 38 As 0.43086626773230 0.56913373226770 0.06913373226770 74.922 39 As 0.06913373226770 0.43086626773230 0.56913373226770 74.922 40 As 0.04442641240725 0.54442641240725 0.95557358759275 74.922 41 As 0.54442641240725 0.95557358759275 0.04442641240725 74.922 42 As 0.95667135597189 0.54332864402811 0.45667135597189 74.922 43 As 0.54332864402811 0.45667135597189 0.95667135597189 74.922 44 As 0.43241063347310 0.06758936652690 0.93241063347310 74.922 45 Br 0.70824581195470 0.04978185013408 0.73787901353239 79.904 46 Br 0.79175418804530 0.95021814986592 0.23787901353238 79.904 47 Br 0.45021814986592 0.26212098646761 0.20824581195470 79.904 48 Br 0.54978185013408 0.76212098646761 0.29175418804530 79.904 49 Br 0.29582126139293 0.97935713577889 0.23078832108276 79.904 50 Br 0.20824581195470 0.45021814986592 0.26212098646761 79.904 51 Br 0.02064286422111 0.73078832108276 0.20417873860707 79.904 52 Br 0.47935713577889 0.26921167891724 0.70417873860707 79.904 53 Br 0.97935713577889 0.23078832108276 0.29582126139293 79.904 54 Br 0.23787901353238 0.79175418804530 0.95021814986592 79.904 55 Br 0.04978185013408 0.73787901353239 0.70824581195470 79.904 56 Br 0.26921167891724 0.70417873860707 0.47935713577889 79.904 57 Br 0.26212098646761 0.20824581195470 0.45021814986592 79.904 58 Br 0.76212098646761 0.29175418804530 0.54978185013408 79.904 59 Br 0.76921167891724 0.79582126139293 0.52064286422111 79.904 60 Br 0.52064286422111 0.76921167891724 0.79582126139293 79.904 61 Br 0.73078832108276 0.20417873860707 0.02064286422111 79.904 62 Br 0.79582126139293 0.52064286422111 0.76921167891724 79.904 63 Br 0.95021814986592 0.23787901353238 0.79175418804530 79.904 64 Br 0.29175418804530 0.54978185013408 0.76212098646761 79.904 65 Br 0.73787901353239 0.70824581195470 0.04978185013408 79.904 66 Br 0.23078832108276 0.29582126139293 0.97935713577889 79.904 67 Br 0.20417873860707 0.02064286422111 0.73078832108276 79.904 68 Br 0.70417873860707 0.47935713577889 0.26921167891724 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.435859270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.435859270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.435859270000000 Atomic positions (fractional): 1 Sn 0.72680922360510 0.27319077639490 0.77319077639490 118.710 > 1 2 Sn 0.27319077639490 0.77319077639490 0.72680922360510 118.710 > 2 3 Sn 0.77319077639490 0.72680922360510 0.27319077639490 118.710 > 3 4 Sn 0.22680922360510 0.22680922360510 0.22680922360510 118.710 > 4 5 Hg 0.52593058702851 0.76460725145108 0.53306976278499 200.590 > 5 6 Hg 0.23539274854892 0.03306976278499 0.97406941297149 200.590 > 6 7 Hg 0.47373851027711 0.51857215453935 0.26217944322021 200.590 > 7 8 Hg 0.96693023721501 0.47406941297150 0.26460725145108 200.590 > 8 9 Hg 0.01857215453935 0.23782055677979 0.52626148972289 200.590 > 9 10 Hg 0.02593058702850 0.73539274854892 0.46693023721501 200.590 > 10 11 Hg 0.02626148972289 0.48142784546065 0.76217944322021 200.590 > 11 12 Hg 0.53306976278499 0.52593058702851 0.76460725145108 200.590 > 12 13 Hg 0.76217944322021 0.02626148972289 0.48142784546065 200.590 > 13 14 Hg 0.51857215453935 0.26217944322021 0.47373851027711 200.590 > 14 15 Hg 0.73782055677979 0.97373851027711 0.98142784546065 200.590 > 15 16 Hg 0.48142784546065 0.76217944322021 0.02626148972289 200.590 > 16 17 Hg 0.26217944322021 0.47373851027711 0.51857215453935 200.590 > 17 18 Hg 0.03306976278499 0.97406941297149 0.23539274854892 200.590 > 18 19 Hg 0.23782055677979 0.52626148972289 0.01857215453935 200.590 > 19 20 Hg 0.52626148972289 0.01857215453935 0.23782055677979 200.590 > 20 21 Hg 0.76460725145108 0.53306976278499 0.52593058702851 200.590 > 21 22 Hg 0.46693023721501 0.02593058702850 0.73539274854892 200.590 > 22 23 Hg 0.97373851027711 0.98142784546065 0.73782055677979 200.590 > 23 24 Hg 0.97406941297149 0.23539274854892 0.03306976278499 200.590 > 24 25 Hg 0.73539274854892 0.46693023721501 0.02593058702850 200.590 > 25 26 Hg 0.47406941297150 0.26460725145108 0.96693023721501 200.590 > 26 27 Hg 0.98142784546065 0.73782055677979 0.97373851027711 200.590 > 27 28 Hg 0.26460725145108 0.96693023721501 0.47406941297150 200.590 > 28 29 As 0.06758936652690 0.93241063347310 0.43241063347310 74.922 > 29 30 As 0.93086626773230 0.93086626773230 0.93086626773230 74.922 > 30 31 As 0.56758936652690 0.56758936652690 0.56758936652690 74.922 > 31 32 As 0.45667135597189 0.95667135597189 0.54332864402811 74.922 > 32 33 As 0.45557358759275 0.45557358759275 0.45557358759275 74.922 > 33 34 As 0.93241063347310 0.43241063347310 0.06758936652690 74.922 > 34 35 As 0.95557358759275 0.04442641240725 0.54442641240725 74.922 > 35 36 As 0.04332864402812 0.04332864402812 0.04332864402812 74.922 > 36 37 As 0.56913373226770 0.06913373226770 0.43086626773230 74.922 > 37 38 As 0.43086626773230 0.56913373226770 0.06913373226770 74.922 > 38 39 As 0.06913373226770 0.43086626773230 0.56913373226770 74.922 > 39 40 As 0.04442641240725 0.54442641240725 0.95557358759275 74.922 > 40 41 As 0.54442641240725 0.95557358759275 0.04442641240725 74.922 > 41 42 As 0.95667135597189 0.54332864402811 0.45667135597189 74.922 > 42 43 As 0.54332864402811 0.45667135597189 0.95667135597189 74.922 > 43 44 As 0.43241063347310 0.06758936652690 0.93241063347310 74.922 > 44 45 Br 0.70824581195470 0.04978185013408 0.73787901353239 79.904 > 45 46 Br 0.79175418804530 0.95021814986592 0.23787901353238 79.904 > 46 47 Br 0.45021814986592 0.26212098646761 0.20824581195470 79.904 > 47 48 Br 0.54978185013408 0.76212098646761 0.29175418804530 79.904 > 48 49 Br 0.29582126139293 0.97935713577889 0.23078832108276 79.904 > 49 50 Br 0.20824581195470 0.45021814986592 0.26212098646761 79.904 > 50 51 Br 0.02064286422111 0.73078832108276 0.20417873860707 79.904 > 51 52 Br 0.47935713577889 0.26921167891724 0.70417873860707 79.904 > 52 53 Br 0.97935713577889 0.23078832108276 0.29582126139293 79.904 > 53 54 Br 0.23787901353238 0.79175418804530 0.95021814986592 79.904 > 54 55 Br 0.04978185013408 0.73787901353239 0.70824581195470 79.904 > 55 56 Br 0.26921167891724 0.70417873860707 0.47935713577889 79.904 > 56 57 Br 0.26212098646761 0.20824581195470 0.45021814986592 79.904 > 57 58 Br 0.76212098646761 0.29175418804530 0.54978185013408 79.904 > 58 59 Br 0.76921167891724 0.79582126139293 0.52064286422111 79.904 > 59 60 Br 0.52064286422111 0.76921167891724 0.79582126139293 79.904 > 60 61 Br 0.73078832108276 0.20417873860707 0.02064286422111 79.904 > 61 62 Br 0.79582126139293 0.52064286422111 0.76921167891724 79.904 > 62 63 Br 0.95021814986592 0.23787901353238 0.79175418804530 79.904 > 63 64 Br 0.29175418804530 0.54978185013408 0.76212098646761 79.904 > 64 65 Br 0.73787901353239 0.70824581195470 0.04978185013408 79.904 > 65 66 Br 0.23078832108276 0.29582126139293 0.97935713577889 79.904 > 66 67 Br 0.20417873860707 0.02064286422111 0.73078832108276 79.904 > 67 68 Br 0.70417873860707 0.47935713577889 0.26921167891724 79.904 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4298592 0.0000000 0.0000000 0.0000000 9.4298592 0.0000000 0.0000000 0.0000000 9.4298592 -------------------------- Born effective charges -------------------------- 1 Sn 3.2325975 0.5029363 0.2727082 0.2727082 3.2325975 -0.5029363 0.5029363 -0.2727082 3.2325975 2 Sn 3.2325975 -0.5029363 0.2727082 -0.2727082 3.2325975 0.5029363 0.5029363 0.2727082 3.2325975 3 Sn 3.2325975 0.5029363 -0.2727082 0.2727082 3.2325975 0.5029363 -0.5029363 0.2727082 3.2325975 4 Sn 3.2325975 -0.5029363 -0.2727082 -0.2727082 3.2325975 -0.5029363 -0.5029363 -0.2727082 3.2325975 5 Hg 1.6959382 -0.4433050 -0.3766319 -0.3049122 2.4725515 -0.1122551 -0.5259926 -0.1340493 1.6622441 6 Hg 2.4725515 0.1122551 -0.3049122 0.1340493 1.6622441 0.5259926 -0.4433050 0.3766319 1.6959382 7 Hg 1.7987686 0.3543270 0.1353897 0.6296474 1.2104158 -0.4558859 0.0282331 -0.3919156 2.5863604 8 Hg 1.6622441 -0.5259926 0.1340493 -0.3766319 1.6959382 0.4433050 0.1122551 0.3049122 2.4725515 9 Hg 1.2104158 0.4558859 -0.6296474 0.3919156 2.5863604 0.0282331 -0.3543270 0.1353897 1.7987686 10 Hg 1.6959382 0.4433050 0.3766319 0.3049122 2.4725515 -0.1122551 0.5259926 -0.1340493 1.6622441 11 Hg 1.7987686 0.3543270 -0.1353897 0.6296474 1.2104158 0.4558859 -0.0282331 0.3919156 2.5863604 12 Hg 1.6622441 -0.5259926 -0.1340493 -0.3766319 1.6959382 -0.4433050 -0.1122551 -0.3049122 2.4725515 13 Hg 2.5863604 -0.0282331 0.3919156 -0.1353897 1.7987686 0.3543270 0.4558859 0.6296474 1.2104158 14 Hg 1.2104158 -0.4558859 0.6296474 -0.3919156 2.5863604 0.0282331 0.3543270 0.1353897 1.7987686 15 Hg 2.5863604 -0.0282331 -0.3919156 -0.1353897 1.7987686 -0.3543270 -0.4558859 -0.6296474 1.2104158 16 Hg 1.2104158 0.4558859 0.6296474 0.3919156 2.5863604 -0.0282331 0.3543270 -0.1353897 1.7987686 17 Hg 2.5863604 0.0282331 -0.3919156 0.1353897 1.7987686 0.3543270 -0.4558859 0.6296474 1.2104158 18 Hg 1.6622441 0.5259926 0.1340493 0.3766319 1.6959382 -0.4433050 0.1122551 -0.3049122 2.4725515 19 Hg 2.5863604 0.0282331 0.3919156 0.1353897 1.7987686 -0.3543270 0.4558859 -0.6296474 1.2104158 20 Hg 1.7987686 -0.3543270 0.1353897 -0.6296474 1.2104158 0.4558859 0.0282331 0.3919156 2.5863604 21 Hg 2.4725515 -0.1122551 -0.3049122 -0.1340493 1.6622441 -0.5259926 -0.4433050 -0.3766319 1.6959382 22 Hg 1.6622441 0.5259926 -0.1340493 0.3766319 1.6959382 0.4433050 -0.1122551 0.3049122 2.4725515 23 Hg 1.7987686 -0.3543270 -0.1353897 -0.6296474 1.2104158 -0.4558859 -0.0282331 -0.3919156 2.5863604 24 Hg 1.6959382 -0.4433050 0.3766319 -0.3049122 2.4725515 0.1122551 0.5259926 0.1340493 1.6622441 25 Hg 2.4725515 -0.1122551 0.3049122 -0.1340493 1.6622441 0.5259926 0.4433050 0.3766319 1.6959382 26 Hg 1.6959382 0.4433050 -0.3766319 0.3049122 2.4725515 0.1122551 -0.5259926 0.1340493 1.6622441 27 Hg 1.2104158 -0.4558859 -0.6296474 -0.3919156 2.5863604 -0.0282331 -0.3543270 -0.1353897 1.7987686 28 Hg 2.4725515 0.1122551 0.3049122 0.1340493 1.6622441 -0.5259926 0.4433050 -0.3766319 1.6959382 29 As -0.5485465 -0.2646766 -0.4473219 -0.4473219 -0.5485465 0.2646766 -0.2646766 0.4473219 -0.5485465 30 As -0.5401109 0.2361154 0.3167349 0.3167349 -0.5401109 0.2361154 0.2361154 0.3167349 -0.5401109 31 As -0.5485465 0.2646766 0.4473219 0.4473219 -0.5485465 0.2646766 0.2646766 0.4473219 -0.5485465 32 As -0.5468035 0.2172202 -0.3467943 0.3467943 -0.5468035 -0.2172202 -0.2172202 -0.3467943 -0.5468035 33 As -0.3849755 0.2103005 0.3395312 0.3395312 -0.3849755 0.2103005 0.2103005 0.3395312 -0.3849755 34 As -0.5485465 0.2646766 -0.4473219 0.4473219 -0.5485465 -0.2646766 -0.2646766 -0.4473219 -0.5485465 35 As -0.3849755 -0.2103005 -0.3395312 -0.3395312 -0.3849755 0.2103005 -0.2103005 0.3395312 -0.3849755 36 As -0.5468035 0.2172202 0.3467943 0.3467943 -0.5468035 0.2172202 0.2172202 0.3467943 -0.5468035 37 As -0.5401109 0.2361154 -0.3167349 0.3167349 -0.5401109 -0.2361154 -0.2361154 -0.3167349 -0.5401109 38 As -0.5401109 -0.2361154 -0.3167349 -0.3167349 -0.5401109 0.2361154 -0.2361154 0.3167349 -0.5401109 39 As -0.5401109 -0.2361154 0.3167349 -0.3167349 -0.5401109 -0.2361154 0.2361154 -0.3167349 -0.5401109 40 As -0.3849755 0.2103005 -0.3395312 0.3395312 -0.3849755 -0.2103005 -0.2103005 -0.3395312 -0.3849755 41 As -0.3849755 -0.2103005 0.3395312 -0.3395312 -0.3849755 -0.2103005 0.2103005 -0.3395312 -0.3849755 42 As -0.5468035 -0.2172202 0.3467943 -0.3467943 -0.5468035 -0.2172202 0.2172202 -0.3467943 -0.5468035 43 As -0.5468035 -0.2172202 -0.3467943 -0.3467943 -0.5468035 0.2172202 -0.2172202 0.3467943 -0.5468035 44 As -0.5485465 -0.2646766 0.4473219 -0.4473219 -0.5485465 -0.2646766 0.2646766 -0.4473219 -0.5485465 45 Br -2.1076496 -0.4059754 -0.1142559 -0.1518718 -2.0954577 0.0005865 0.0121177 0.0228642 -1.8119004 46 Br -2.1076496 -0.4059754 0.1142559 -0.1518718 -2.0954577 -0.0005865 -0.0121177 -0.0228642 -1.8119004 47 Br -2.0954577 0.0005865 0.1518718 0.0228642 -1.8119004 -0.0121177 0.4059754 0.1142559 -2.1076496 48 Br -2.0954577 -0.0005865 0.1518718 -0.0228642 -1.8119004 0.0121177 0.4059754 -0.1142559 -2.1076496 49 Br -2.8261311 0.0968625 0.2538007 0.2987107 -1.4278919 0.3408817 0.2241630 0.2097660 -2.3694089 50 Br -2.1076496 0.4059754 0.1142559 0.1518718 -2.0954577 0.0005865 -0.0121177 0.0228642 -1.8119004 51 Br -1.4278919 -0.3408817 0.2987107 -0.2097660 -2.3694089 -0.2241630 0.0968625 -0.2538007 -2.8261311 52 Br -1.4278919 -0.3408817 -0.2987107 -0.2097660 -2.3694089 0.2241630 -0.0968625 0.2538007 -2.8261311 53 Br -1.4278919 0.3408817 0.2987107 0.2097660 -2.3694089 0.2241630 0.0968625 0.2538007 -2.8261311 54 Br -1.8119004 -0.0121177 -0.0228642 0.1142559 -2.1076496 -0.4059754 -0.0005865 -0.1518718 -2.0954577 55 Br -2.0954577 0.0005865 -0.1518718 0.0228642 -1.8119004 0.0121177 -0.4059754 -0.1142559 -2.1076496 56 Br -2.3694089 0.2241630 -0.2097660 0.2538007 -2.8261311 -0.0968625 -0.3408817 -0.2987107 -1.4278919 57 Br -1.8119004 -0.0121177 0.0228642 0.1142559 -2.1076496 0.4059754 0.0005865 0.1518718 -2.0954577 58 Br -1.8119004 0.0121177 -0.0228642 -0.1142559 -2.1076496 0.4059754 -0.0005865 0.1518718 -2.0954577 59 Br -2.3694089 -0.2241630 0.2097660 -0.2538007 -2.8261311 -0.0968625 0.3408817 -0.2987107 -1.4278919 60 Br -1.4278919 0.3408817 -0.2987107 0.2097660 -2.3694089 -0.2241630 -0.0968625 -0.2538007 -2.8261311 61 Br -2.3694089 -0.2241630 -0.2097660 -0.2538007 -2.8261311 0.0968625 -0.3408817 0.2987107 -1.4278919 62 Br -2.8261311 -0.0968625 -0.2538007 -0.2987107 -1.4278919 0.3408817 -0.2241630 0.2097660 -2.3694089 63 Br -2.0954577 -0.0005865 -0.1518718 -0.0228642 -1.8119004 -0.0121177 -0.4059754 0.1142559 -2.1076496 64 Br -2.1076496 0.4059754 -0.1142559 0.1518718 -2.0954577 -0.0005865 0.0121177 -0.0228642 -1.8119004 65 Br -1.8119004 0.0121177 0.0228642 -0.1142559 -2.1076496 -0.4059754 0.0005865 -0.1518718 -2.0954577 66 Br -2.3694089 0.2241630 0.2097660 0.2538007 -2.8261311 0.0968625 0.3408817 0.2987107 -1.4278919 67 Br -2.8261311 0.0968625 -0.2538007 0.2987107 -1.4278919 -0.3408817 -0.2241630 -0.2097660 -2.3694089 68 Br -2.8261311 -0.0968625 0.2538007 -0.2987107 -1.4278919 -0.3408817 0.2241630 -0.2097660 -2.3694089 ---------------------------------------------------------------------------- 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[ 7, 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[ 32, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 17:36:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:36:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 12.435859270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.435859270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.435859270000000 Atomic positions (fractional): 1 Sn 0.72680922360510 0.27319077639490 0.77319077639490 118.710 2 Sn 0.27319077639490 0.77319077639490 0.72680922360510 118.710 3 Sn 0.77319077639490 0.72680922360510 0.27319077639490 118.710 4 Sn 0.22680922360510 0.22680922360510 0.22680922360510 118.710 5 Hg 0.52593058702851 0.76460725145108 0.53306976278499 200.590 6 Hg 0.23539274854892 0.03306976278499 0.97406941297149 200.590 7 Hg 0.47373851027711 0.51857215453935 0.26217944322021 200.590 8 Hg 0.96693023721501 0.47406941297150 0.26460725145108 200.590 9 Hg 0.01857215453935 0.23782055677979 0.52626148972289 200.590 10 Hg 0.02593058702850 0.73539274854892 0.46693023721501 200.590 11 Hg 0.02626148972289 0.48142784546065 0.76217944322021 200.590 12 Hg 0.53306976278499 0.52593058702851 0.76460725145108 200.590 13 Hg 0.76217944322021 0.02626148972289 0.48142784546065 200.590 14 Hg 0.51857215453935 0.26217944322021 0.47373851027711 200.590 15 Hg 0.73782055677979 0.97373851027711 0.98142784546065 200.590 16 Hg 0.48142784546065 0.76217944322021 0.02626148972289 200.590 17 Hg 0.26217944322021 0.47373851027711 0.51857215453935 200.590 18 Hg 0.03306976278499 0.97406941297149 0.23539274854892 200.590 19 Hg 0.23782055677979 0.52626148972289 0.01857215453935 200.590 20 Hg 0.52626148972289 0.01857215453935 0.23782055677979 200.590 21 Hg 0.76460725145108 0.53306976278499 0.52593058702851 200.590 22 Hg 0.46693023721501 0.02593058702850 0.73539274854892 200.590 23 Hg 0.97373851027711 0.98142784546065 0.73782055677979 200.590 24 Hg 0.97406941297149 0.23539274854892 0.03306976278499 200.590 25 Hg 0.73539274854892 0.46693023721501 0.02593058702850 200.590 26 Hg 0.47406941297150 0.26460725145108 0.96693023721501 200.590 27 Hg 0.98142784546065 0.73782055677979 0.97373851027711 200.590 28 Hg 0.26460725145108 0.96693023721501 0.47406941297150 200.590 29 As 0.06758936652690 0.93241063347310 0.43241063347310 74.922 30 As 0.93086626773230 0.93086626773230 0.93086626773230 74.922 31 As 0.56758936652690 0.56758936652690 0.56758936652690 74.922 32 As 0.45667135597189 0.95667135597189 0.54332864402811 74.922 33 As 0.45557358759275 0.45557358759275 0.45557358759275 74.922 34 As 0.93241063347310 0.43241063347310 0.06758936652690 74.922 35 As 0.95557358759275 0.04442641240725 0.54442641240725 74.922 36 As 0.04332864402812 0.04332864402812 0.04332864402812 74.922 37 As 0.56913373226770 0.06913373226770 0.43086626773230 74.922 38 As 0.43086626773230 0.56913373226770 0.06913373226770 74.922 39 As 0.06913373226770 0.43086626773230 0.56913373226770 74.922 40 As 0.04442641240725 0.54442641240725 0.95557358759275 74.922 41 As 0.54442641240725 0.95557358759275 0.04442641240725 74.922 42 As 0.95667135597189 0.54332864402811 0.45667135597189 74.922 43 As 0.54332864402811 0.45667135597189 0.95667135597189 74.922 44 As 0.43241063347310 0.06758936652690 0.93241063347310 74.922 45 Br 0.70824581195470 0.04978185013408 0.73787901353239 79.904 46 Br 0.79175418804530 0.95021814986592 0.23787901353238 79.904 47 Br 0.45021814986592 0.26212098646761 0.20824581195470 79.904 48 Br 0.54978185013408 0.76212098646761 0.29175418804530 79.904 49 Br 0.29582126139293 0.97935713577889 0.23078832108276 79.904 50 Br 0.20824581195470 0.45021814986592 0.26212098646761 79.904 51 Br 0.02064286422111 0.73078832108276 0.20417873860707 79.904 52 Br 0.47935713577889 0.26921167891724 0.70417873860707 79.904 53 Br 0.97935713577889 0.23078832108276 0.29582126139293 79.904 54 Br 0.23787901353238 0.79175418804530 0.95021814986592 79.904 55 Br 0.04978185013408 0.73787901353239 0.70824581195470 79.904 56 Br 0.26921167891724 0.70417873860707 0.47935713577889 79.904 57 Br 0.26212098646761 0.20824581195470 0.45021814986592 79.904 58 Br 0.76212098646761 0.29175418804530 0.54978185013408 79.904 59 Br 0.76921167891724 0.79582126139293 0.52064286422111 79.904 60 Br 0.52064286422111 0.76921167891724 0.79582126139293 79.904 61 Br 0.73078832108276 0.20417873860707 0.02064286422111 79.904 62 Br 0.79582126139293 0.52064286422111 0.76921167891724 79.904 63 Br 0.95021814986592 0.23787901353238 0.79175418804530 79.904 64 Br 0.29175418804530 0.54978185013408 0.76212098646761 79.904 65 Br 0.73787901353239 0.70824581195470 0.04978185013408 79.904 66 Br 0.23078832108276 0.29582126139293 0.97935713577889 79.904 67 Br 0.20417873860707 0.02064286422111 0.73078832108276 79.904 68 Br 0.70417873860707 0.47935713577889 0.26921167891724 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.435859270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.435859270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.435859270000000 Atomic positions (fractional): 1 Sn 0.72680922360510 0.27319077639490 0.77319077639490 118.710 > 1 2 Sn 0.27319077639490 0.77319077639490 0.72680922360510 118.710 > 2 3 Sn 0.77319077639490 0.72680922360510 0.27319077639490 118.710 > 3 4 Sn 0.22680922360510 0.22680922360510 0.22680922360510 118.710 > 4 5 Hg 0.52593058702851 0.76460725145108 0.53306976278499 200.590 > 5 6 Hg 0.23539274854892 0.03306976278499 0.97406941297149 200.590 > 6 7 Hg 0.47373851027711 0.51857215453935 0.26217944322021 200.590 > 7 8 Hg 0.96693023721501 0.47406941297150 0.26460725145108 200.590 > 8 9 Hg 0.01857215453935 0.23782055677979 0.52626148972289 200.590 > 9 10 Hg 0.02593058702850 0.73539274854892 0.46693023721501 200.590 > 10 11 Hg 0.02626148972289 0.48142784546065 0.76217944322021 200.590 > 11 12 Hg 0.53306976278499 0.52593058702851 0.76460725145108 200.590 > 12 13 Hg 0.76217944322021 0.02626148972289 0.48142784546065 200.590 > 13 14 Hg 0.51857215453935 0.26217944322021 0.47373851027711 200.590 > 14 15 Hg 0.73782055677979 0.97373851027711 0.98142784546065 200.590 > 15 16 Hg 0.48142784546065 0.76217944322021 0.02626148972289 200.590 > 16 17 Hg 0.26217944322021 0.47373851027711 0.51857215453935 200.590 > 17 18 Hg 0.03306976278499 0.97406941297149 0.23539274854892 200.590 > 18 19 Hg 0.23782055677979 0.52626148972289 0.01857215453935 200.590 > 19 20 Hg 0.52626148972289 0.01857215453935 0.23782055677979 200.590 > 20 21 Hg 0.76460725145108 0.53306976278499 0.52593058702851 200.590 > 21 22 Hg 0.46693023721501 0.02593058702850 0.73539274854892 200.590 > 22 23 Hg 0.97373851027711 0.98142784546065 0.73782055677979 200.590 > 23 24 Hg 0.97406941297149 0.23539274854892 0.03306976278499 200.590 > 24 25 Hg 0.73539274854892 0.46693023721501 0.02593058702850 200.590 > 25 26 Hg 0.47406941297150 0.26460725145108 0.96693023721501 200.590 > 26 27 Hg 0.98142784546065 0.73782055677979 0.97373851027711 200.590 > 27 28 Hg 0.26460725145108 0.96693023721501 0.47406941297150 200.590 > 28 29 As 0.06758936652690 0.93241063347310 0.43241063347310 74.922 > 29 30 As 0.93086626773230 0.93086626773230 0.93086626773230 74.922 > 30 31 As 0.56758936652690 0.56758936652690 0.56758936652690 74.922 > 31 32 As 0.45667135597189 0.95667135597189 0.54332864402811 74.922 > 32 33 As 0.45557358759275 0.45557358759275 0.45557358759275 74.922 > 33 34 As 0.93241063347310 0.43241063347310 0.06758936652690 74.922 > 34 35 As 0.95557358759275 0.04442641240725 0.54442641240725 74.922 > 35 36 As 0.04332864402812 0.04332864402812 0.04332864402812 74.922 > 36 37 As 0.56913373226770 0.06913373226770 0.43086626773230 74.922 > 37 38 As 0.43086626773230 0.56913373226770 0.06913373226770 74.922 > 38 39 As 0.06913373226770 0.43086626773230 0.56913373226770 74.922 > 39 40 As 0.04442641240725 0.54442641240725 0.95557358759275 74.922 > 40 41 As 0.54442641240725 0.95557358759275 0.04442641240725 74.922 > 41 42 As 0.95667135597189 0.54332864402811 0.45667135597189 74.922 > 42 43 As 0.54332864402811 0.45667135597189 0.95667135597189 74.922 > 43 44 As 0.43241063347310 0.06758936652690 0.93241063347310 74.922 > 44 45 Br 0.70824581195470 0.04978185013408 0.73787901353239 79.904 > 45 46 Br 0.79175418804530 0.95021814986592 0.23787901353238 79.904 > 46 47 Br 0.45021814986592 0.26212098646761 0.20824581195470 79.904 > 47 48 Br 0.54978185013408 0.76212098646761 0.29175418804530 79.904 > 48 49 Br 0.29582126139293 0.97935713577889 0.23078832108276 79.904 > 49 50 Br 0.20824581195470 0.45021814986592 0.26212098646761 79.904 > 50 51 Br 0.02064286422111 0.73078832108276 0.20417873860707 79.904 > 51 52 Br 0.47935713577889 0.26921167891724 0.70417873860707 79.904 > 52 53 Br 0.97935713577889 0.23078832108276 0.29582126139293 79.904 > 53 54 Br 0.23787901353238 0.79175418804530 0.95021814986592 79.904 > 54 55 Br 0.04978185013408 0.73787901353239 0.70824581195470 79.904 > 55 56 Br 0.26921167891724 0.70417873860707 0.47935713577889 79.904 > 56 57 Br 0.26212098646761 0.20824581195470 0.45021814986592 79.904 > 57 58 Br 0.76212098646761 0.29175418804530 0.54978185013408 79.904 > 58 59 Br 0.76921167891724 0.79582126139293 0.52064286422111 79.904 > 59 60 Br 0.52064286422111 0.76921167891724 0.79582126139293 79.904 > 60 61 Br 0.73078832108276 0.20417873860707 0.02064286422111 79.904 > 61 62 Br 0.79582126139293 0.52064286422111 0.76921167891724 79.904 > 62 63 Br 0.95021814986592 0.23787901353238 0.79175418804530 79.904 > 63 64 Br 0.29175418804530 0.54978185013408 0.76212098646761 79.904 > 64 65 Br 0.73787901353239 0.70824581195470 0.04978185013408 79.904 > 65 66 Br 0.23078832108276 0.29582126139293 0.97935713577889 79.904 > 66 67 Br 0.20417873860707 0.02064286422111 0.73078832108276 79.904 > 67 68 Br 0.70417873860707 0.47935713577889 0.26921167891724 79.904 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.4298592 0.0000000 0.0000000 0.0000000 9.4298592 0.0000000 0.0000000 0.0000000 9.4298592 -------------------------- Born effective charges -------------------------- 1 Sn 3.2325975 0.5029363 0.2727082 0.2727082 3.2325975 -0.5029363 0.5029363 -0.2727082 3.2325975 2 Sn 3.2325975 -0.5029363 0.2727082 -0.2727082 3.2325975 0.5029363 0.5029363 0.2727082 3.2325975 3 Sn 3.2325975 0.5029363 -0.2727082 0.2727082 3.2325975 0.5029363 -0.5029363 0.2727082 3.2325975 4 Sn 3.2325975 -0.5029363 -0.2727082 -0.2727082 3.2325975 -0.5029363 -0.5029363 -0.2727082 3.2325975 5 Hg 1.6959382 -0.4433050 -0.3766319 -0.3049122 2.4725515 -0.1122551 -0.5259926 -0.1340493 1.6622441 6 Hg 2.4725515 0.1122551 -0.3049122 0.1340493 1.6622441 0.5259926 -0.4433050 0.3766319 1.6959382 7 Hg 1.7987686 0.3543270 0.1353897 0.6296474 1.2104158 -0.4558859 0.0282331 -0.3919156 2.5863604 8 Hg 1.6622441 -0.5259926 0.1340493 -0.3766319 1.6959382 0.4433050 0.1122551 0.3049122 2.4725515 9 Hg 1.2104158 0.4558859 -0.6296474 0.3919156 2.5863604 0.0282331 -0.3543270 0.1353897 1.7987686 10 Hg 1.6959382 0.4433050 0.3766319 0.3049122 2.4725515 -0.1122551 0.5259926 -0.1340493 1.6622441 11 Hg 1.7987686 0.3543270 -0.1353897 0.6296474 1.2104158 0.4558859 -0.0282331 0.3919156 2.5863604 12 Hg 1.6622441 -0.5259926 -0.1340493 -0.3766319 1.6959382 -0.4433050 -0.1122551 -0.3049122 2.4725515 13 Hg 2.5863604 -0.0282331 0.3919156 -0.1353897 1.7987686 0.3543270 0.4558859 0.6296474 1.2104158 14 Hg 1.2104158 -0.4558859 0.6296474 -0.3919156 2.5863604 0.0282331 0.3543270 0.1353897 1.7987686 15 Hg 2.5863604 -0.0282331 -0.3919156 -0.1353897 1.7987686 -0.3543270 -0.4558859 -0.6296474 1.2104158 16 Hg 1.2104158 0.4558859 0.6296474 0.3919156 2.5863604 -0.0282331 0.3543270 -0.1353897 1.7987686 17 Hg 2.5863604 0.0282331 -0.3919156 0.1353897 1.7987686 0.3543270 -0.4558859 0.6296474 1.2104158 18 Hg 1.6622441 0.5259926 0.1340493 0.3766319 1.6959382 -0.4433050 0.1122551 -0.3049122 2.4725515 19 Hg 2.5863604 0.0282331 0.3919156 0.1353897 1.7987686 -0.3543270 0.4558859 -0.6296474 1.2104158 20 Hg 1.7987686 -0.3543270 0.1353897 -0.6296474 1.2104158 0.4558859 0.0282331 0.3919156 2.5863604 21 Hg 2.4725515 -0.1122551 -0.3049122 -0.1340493 1.6622441 -0.5259926 -0.4433050 -0.3766319 1.6959382 22 Hg 1.6622441 0.5259926 -0.1340493 0.3766319 1.6959382 0.4433050 -0.1122551 0.3049122 2.4725515 23 Hg 1.7987686 -0.3543270 -0.1353897 -0.6296474 1.2104158 -0.4558859 -0.0282331 -0.3919156 2.5863604 24 Hg 1.6959382 -0.4433050 0.3766319 -0.3049122 2.4725515 0.1122551 0.5259926 0.1340493 1.6622441 25 Hg 2.4725515 -0.1122551 0.3049122 -0.1340493 1.6622441 0.5259926 0.4433050 0.3766319 1.6959382 26 Hg 1.6959382 0.4433050 -0.3766319 0.3049122 2.4725515 0.1122551 -0.5259926 0.1340493 1.6622441 27 Hg 1.2104158 -0.4558859 -0.6296474 -0.3919156 2.5863604 -0.0282331 -0.3543270 -0.1353897 1.7987686 28 Hg 2.4725515 0.1122551 0.3049122 0.1340493 1.6622441 -0.5259926 0.4433050 -0.3766319 1.6959382 29 As -0.5485465 -0.2646766 -0.4473219 -0.4473219 -0.5485465 0.2646766 -0.2646766 0.4473219 -0.5485465 30 As -0.5401109 0.2361154 0.3167349 0.3167349 -0.5401109 0.2361154 0.2361154 0.3167349 -0.5401109 31 As -0.5485465 0.2646766 0.4473219 0.4473219 -0.5485465 0.2646766 0.2646766 0.4473219 -0.5485465 32 As -0.5468035 0.2172202 -0.3467943 0.3467943 -0.5468035 -0.2172202 -0.2172202 -0.3467943 -0.5468035 33 As -0.3849755 0.2103005 0.3395312 0.3395312 -0.3849755 0.2103005 0.2103005 0.3395312 -0.3849755 34 As -0.5485465 0.2646766 -0.4473219 0.4473219 -0.5485465 -0.2646766 -0.2646766 -0.4473219 -0.5485465 35 As -0.3849755 -0.2103005 -0.3395312 -0.3395312 -0.3849755 0.2103005 -0.2103005 0.3395312 -0.3849755 36 As -0.5468035 0.2172202 0.3467943 0.3467943 -0.5468035 0.2172202 0.2172202 0.3467943 -0.5468035 37 As -0.5401109 0.2361154 -0.3167349 0.3167349 -0.5401109 -0.2361154 -0.2361154 -0.3167349 -0.5401109 38 As -0.5401109 -0.2361154 -0.3167349 -0.3167349 -0.5401109 0.2361154 -0.2361154 0.3167349 -0.5401109 39 As -0.5401109 -0.2361154 0.3167349 -0.3167349 -0.5401109 -0.2361154 0.2361154 -0.3167349 -0.5401109 40 As -0.3849755 0.2103005 -0.3395312 0.3395312 -0.3849755 -0.2103005 -0.2103005 -0.3395312 -0.3849755 41 As -0.3849755 -0.2103005 0.3395312 -0.3395312 -0.3849755 -0.2103005 0.2103005 -0.3395312 -0.3849755 42 As -0.5468035 -0.2172202 0.3467943 -0.3467943 -0.5468035 -0.2172202 0.2172202 -0.3467943 -0.5468035 43 As -0.5468035 -0.2172202 -0.3467943 -0.3467943 -0.5468035 0.2172202 -0.2172202 0.3467943 -0.5468035 44 As -0.5485465 -0.2646766 0.4473219 -0.4473219 -0.5485465 -0.2646766 0.2646766 -0.4473219 -0.5485465 45 Br -2.1076496 -0.4059754 -0.1142559 -0.1518718 -2.0954577 0.0005865 0.0121177 0.0228642 -1.8119004 46 Br -2.1076496 -0.4059754 0.1142559 -0.1518718 -2.0954577 -0.0005865 -0.0121177 -0.0228642 -1.8119004 47 Br -2.0954577 0.0005865 0.1518718 0.0228642 -1.8119004 -0.0121177 0.4059754 0.1142559 -2.1076496 48 Br -2.0954577 -0.0005865 0.1518718 -0.0228642 -1.8119004 0.0121177 0.4059754 -0.1142559 -2.1076496 49 Br -2.8261311 0.0968625 0.2538007 0.2987107 -1.4278919 0.3408817 0.2241630 0.2097660 -2.3694089 50 Br -2.1076496 0.4059754 0.1142559 0.1518718 -2.0954577 0.0005865 -0.0121177 0.0228642 -1.8119004 51 Br -1.4278919 -0.3408817 0.2987107 -0.2097660 -2.3694089 -0.2241630 0.0968625 -0.2538007 -2.8261311 52 Br -1.4278919 -0.3408817 -0.2987107 -0.2097660 -2.3694089 0.2241630 -0.0968625 0.2538007 -2.8261311 53 Br -1.4278919 0.3408817 0.2987107 0.2097660 -2.3694089 0.2241630 0.0968625 0.2538007 -2.8261311 54 Br -1.8119004 -0.0121177 -0.0228642 0.1142559 -2.1076496 -0.4059754 -0.0005865 -0.1518718 -2.0954577 55 Br -2.0954577 0.0005865 -0.1518718 0.0228642 -1.8119004 0.0121177 -0.4059754 -0.1142559 -2.1076496 56 Br -2.3694089 0.2241630 -0.2097660 0.2538007 -2.8261311 -0.0968625 -0.3408817 -0.2987107 -1.4278919 57 Br -1.8119004 -0.0121177 0.0228642 0.1142559 -2.1076496 0.4059754 0.0005865 0.1518718 -2.0954577 58 Br -1.8119004 0.0121177 -0.0228642 -0.1142559 -2.1076496 0.4059754 -0.0005865 0.1518718 -2.0954577 59 Br -2.3694089 -0.2241630 0.2097660 -0.2538007 -2.8261311 -0.0968625 0.3408817 -0.2987107 -1.4278919 60 Br -1.4278919 0.3408817 -0.2987107 0.2097660 -2.3694089 -0.2241630 -0.0968625 -0.2538007 -2.8261311 61 Br -2.3694089 -0.2241630 -0.2097660 -0.2538007 -2.8261311 0.0968625 -0.3408817 0.2987107 -1.4278919 62 Br -2.8261311 -0.0968625 -0.2538007 -0.2987107 -1.4278919 0.3408817 -0.2241630 0.2097660 -2.3694089 63 Br -2.0954577 -0.0005865 -0.1518718 -0.0228642 -1.8119004 -0.0121177 -0.4059754 0.1142559 -2.1076496 64 Br -2.1076496 0.4059754 -0.1142559 0.1518718 -2.0954577 -0.0005865 0.0121177 -0.0228642 -1.8119004 65 Br -1.8119004 0.0121177 0.0228642 -0.1142559 -2.1076496 -0.4059754 0.0005865 -0.1518718 -2.0954577 66 Br -2.3694089 0.2241630 0.2097660 0.2538007 -2.8261311 0.0968625 0.3408817 0.2987107 -1.4278919 67 Br -2.8261311 0.0968625 -0.2538007 0.2987107 -1.4278919 -0.3408817 -0.2241630 -0.2097660 -2.3694089 68 Br -2.8261311 -0.0968625 0.2538007 -0.2987107 -1.4278919 -0.3408817 0.2241630 -0.2097660 -2.3694089 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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: 0.33, Number of G-points: 305, Lambda: 0.11 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.391 ( 0.000 0.000 0.000) 0.000 0.676 ( 0.000 0.000 0.000) 0.000 0.676 ( 0.000 0.000 0.000) 0.000 0.676 ( 0.000 0.000 0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.761 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.862 ( 0.000 0.000 0.000) 0.000 0.862 ( 0.000 0.000 0.000) 0.000 0.862 ( 0.000 0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 0.925 ( 0.000 0.000 0.000) 0.000 0.925 ( 0.000 0.000 0.000) 0.000 0.925 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 0.998 ( 0.000 0.000 0.000) 0.000 0.998 ( 0.000 0.000 0.000) 0.000 0.998 ( 0.000 0.000 0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.030 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.254 ( 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 1.300 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.322 ( 0.000 0.000 0.000) 0.000 1.322 ( 0.000 0.000 0.000) 0.000 1.322 ( 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 1.357 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.563 ( 0.000 0.000 0.000) 0.000 1.563 ( 0.000 0.000 0.000) 0.000 1.563 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.679 ( 0.000 0.000 0.000) 0.000 3.679 ( 0.000 0.000 0.000) 0.000 3.679 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.483 ( 0.000 0.000 0.000) 0.000 4.483 ( 0.000 0.000 0.000) 0.000 4.483 ( 0.000 0.000 0.000) 0.000 5.132 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 5.890 ( 0.000 0.000 0.000) 0.000 5.890 ( 0.000 0.000 0.000) 0.000 6.386 ( 0.000 0.000 0.000) 0.000 6.386 ( 0.000 0.000 0.000) 0.000 6.386 ( 0.000 0.000 0.000) 0.000 6.504 ( 0.000 0.000 0.000) 0.000 6.504 ( 0.000 0.000 0.000) 0.000 6.504 ( 0.000 0.000 0.000) 0.000 6.530 ( 0.000 0.000 0.000) 0.000 6.530 ( 0.000 0.000 0.000) 0.000 6.720 ( 0.000 0.000 0.000) 0.000 6.720 ( 0.000 0.000 0.000) 0.000 6.720 ( 0.000 0.000 0.000) 0.000 6.842 ( 0.000 0.000 0.000) 0.000 6.842 ( 0.000 0.000 0.000) 0.000 6.842 ( 0.000 0.000 0.000) 0.000 6.928 ( 0.000 0.000 0.000) 0.000 6.928 ( 0.000 0.000 0.000) 0.000 6.932 ( 0.000 0.000 0.000) 0.000 6.932 ( 0.000 0.000 0.000) 0.000 6.932 ( 0.000 0.000 0.000) 0.000 7.170 ( 0.000 0.000 0.000) 0.000 7.170 ( 0.000 0.000 0.000) 0.000 7.170 ( 0.000 0.000 0.000) 0.000 7.403 ( 0.000 0.000 0.000) 0.000 7.403 ( 0.000 0.000 0.000) 0.000 7.403 ( 0.000 0.000 0.000) 0.000 7.411 ( 0.000 0.000 0.000) 0.000 7.411 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.856 ( 0.000 0.000 0.000) 0.000 7.856 ( 0.000 0.000 0.000) 0.000 7.856 ( 0.000 0.000 0.000) 0.000 8.074 ( 0.000 0.000 0.000) 0.000 8.086 ( 0.000 0.000 0.000) 0.000 8.086 ( 0.000 0.000 0.000) 0.000 8.086 ( 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.221 ( 10.844 0.000 0.000) 10.844 0.234 ( 11.150 0.000 0.000) 11.150 0.455 ( 2.655 0.000 0.000) 2.655 0.508 ( 17.145 0.000 0.000) 17.145 0.617 ( -2.949 0.000 0.000) 2.949 0.671 ( -2.618 0.000 0.000) 2.618 0.690 ( 1.418 0.000 0.000) 1.418 0.706 ( -0.106 0.000 0.000) 0.106 0.733 ( 1.013 0.000 0.000) 1.013 0.769 ( -2.461 0.000 0.000) 2.461 0.786 ( -3.269 0.000 0.000) 3.269 0.802 ( 4.511 0.000 0.000) 4.511 0.823 ( -3.101 0.000 0.000) 3.101 0.836 ( -0.515 0.000 0.000) 0.515 0.849 ( 0.628 0.000 0.000) 0.628 0.851 ( -1.593 0.000 0.000) 1.593 0.870 ( -3.534 0.000 0.000) 3.534 0.882 ( -0.403 0.000 0.000) 0.403 0.911 ( 1.441 0.000 0.000) 1.441 0.912 ( 0.995 0.000 0.000) 0.995 0.924 ( -1.609 0.000 0.000) 1.609 0.929 ( 0.674 0.000 0.000) 0.674 0.957 ( 1.290 0.000 0.000) 1.290 0.963 ( 0.932 0.000 0.000) 0.932 0.969 ( -0.019 0.000 0.000) 0.019 0.989 ( -3.836 0.000 0.000) 3.836 1.000 ( -0.287 0.000 0.000) 0.287 1.020 ( 0.044 0.000 0.000) 0.044 1.032 ( -0.268 0.000 0.000) 0.268 1.040 ( 2.605 0.000 0.000) 2.605 1.045 ( -0.037 0.000 0.000) 0.037 1.062 ( 0.371 0.000 0.000) 0.371 1.066 ( 0.705 0.000 0.000) 0.705 1.083 ( 3.553 0.000 0.000) 3.553 1.089 ( -1.400 0.000 0.000) 1.400 1.097 ( 3.597 0.000 0.000) 3.597 1.139 ( -0.409 0.000 0.000) 0.409 1.151 ( -1.782 0.000 0.000) 1.782 1.154 ( 0.254 0.000 0.000) 0.254 1.166 ( 0.248 0.000 0.000) 0.248 1.168 ( -1.241 0.000 0.000) 1.241 1.179 ( 1.325 0.000 0.000) 1.325 1.182 ( 0.176 0.000 0.000) 0.176 1.200 ( -0.697 0.000 0.000) 0.697 1.210 ( 0.542 0.000 0.000) 0.542 1.224 ( -1.116 0.000 0.000) 1.116 1.250 ( -2.896 0.000 0.000) 2.896 1.252 ( 0.158 0.000 0.000) 0.158 1.274 ( 0.819 0.000 0.000) 0.819 1.294 ( -1.726 0.000 0.000) 1.726 1.308 ( 0.650 0.000 0.000) 0.650 1.331 ( 1.427 0.000 0.000) 1.427 1.345 ( -1.012 0.000 0.000) 1.012 1.350 ( 2.813 0.000 0.000) 2.813 1.367 ( 0.176 0.000 0.000) 0.176 1.389 ( 4.362 0.000 0.000) 4.362 1.407 ( 4.494 0.000 0.000) 4.494 1.448 ( 6.233 0.000 0.000) 6.233 1.474 ( -4.418 0.000 0.000) 4.418 1.483 ( 5.299 0.000 0.000) 5.299 1.507 ( -2.512 0.000 0.000) 2.512 1.516 ( -3.050 0.000 0.000) 3.050 1.545 ( 1.374 0.000 0.000) 1.374 1.590 ( -2.003 0.000 0.000) 2.003 1.596 ( 1.057 0.000 0.000) 1.057 1.600 ( -1.054 0.000 0.000) 1.054 1.611 ( 2.594 0.000 0.000) 2.594 1.644 ( 1.932 0.000 0.000) 1.932 1.647 ( 0.766 0.000 0.000) 0.766 1.659 ( 1.752 0.000 0.000) 1.752 1.722 ( -2.069 0.000 0.000) 2.069 1.732 ( 2.781 0.000 0.000) 2.781 1.768 ( 0.010 0.000 0.000) 0.010 1.827 ( -2.888 0.000 0.000) 2.888 1.835 ( 0.596 0.000 0.000) 0.596 1.867 ( 1.207 0.000 0.000) 1.207 1.885 ( -1.994 0.000 0.000) 1.994 1.981 ( 0.327 0.000 0.000) 0.327 2.000 ( 2.474 0.000 0.000) 2.474 2.003 ( -1.937 0.000 0.000) 1.937 2.043 ( 0.375 0.000 0.000) 0.375 2.066 ( 0.096 0.000 0.000) 0.096 2.087 ( -0.722 0.000 0.000) 0.722 2.119 ( -0.535 0.000 0.000) 0.535 2.127 ( -0.027 0.000 0.000) 0.027 2.128 ( 0.632 0.000 0.000) 0.632 2.168 ( 0.286 0.000 0.000) 0.286 2.171 ( 0.785 0.000 0.000) 0.785 2.176 ( -3.694 0.000 0.000) 3.694 2.191 ( 2.605 0.000 0.000) 2.605 2.201 ( -0.553 0.000 0.000) 0.553 2.233 ( -2.785 0.000 0.000) 2.785 2.235 ( 0.773 0.000 0.000) 0.773 2.251 ( 0.080 0.000 0.000) 0.080 2.258 ( 1.296 0.000 0.000) 1.296 2.271 ( -2.602 0.000 0.000) 2.602 2.278 ( -1.301 0.000 0.000) 1.301 2.293 ( -0.728 0.000 0.000) 0.728 2.299 ( -1.737 0.000 0.000) 1.737 2.306 ( -1.674 0.000 0.000) 1.674 2.309 ( -2.744 0.000 0.000) 2.744 2.310 ( -0.455 0.000 0.000) 0.455 2.346 ( 0.604 0.000 0.000) 0.604 2.363 ( 1.250 0.000 0.000) 1.250 2.385 ( 2.362 0.000 0.000) 2.362 2.398 ( 1.248 0.000 0.000) 1.248 2.413 ( -0.497 0.000 0.000) 0.497 2.423 ( 0.720 0.000 0.000) 0.720 2.429 ( 1.722 0.000 0.000) 1.722 2.482 ( -1.383 0.000 0.000) 1.383 2.482 ( 2.348 0.000 0.000) 2.348 2.513 ( -1.389 0.000 0.000) 1.389 2.523 ( -1.437 0.000 0.000) 1.437 2.591 ( -4.982 0.000 0.000) 4.982 2.647 ( -0.748 0.000 0.000) 0.748 2.680 ( 2.228 0.000 0.000) 2.228 2.756 ( -0.607 0.000 0.000) 0.607 2.768 ( -0.170 0.000 0.000) 0.170 2.770 ( -1.960 0.000 0.000) 1.960 2.796 ( 0.572 0.000 0.000) 0.572 2.811 ( -0.107 0.000 0.000) 0.107 2.839 ( 0.068 0.000 0.000) 0.068 2.860 ( -4.713 0.000 0.000) 4.713 2.866 ( -0.943 0.000 0.000) 0.943 2.892 ( -0.886 0.000 0.000) 0.886 2.905 ( 2.160 0.000 0.000) 2.160 2.921 ( 0.466 0.000 0.000) 0.466 2.922 ( 1.072 0.000 0.000) 1.072 2.972 ( 0.776 0.000 0.000) 0.776 3.012 ( -2.621 0.000 0.000) 2.621 3.018 ( -0.824 0.000 0.000) 0.824 3.034 ( -1.940 0.000 0.000) 1.940 3.069 ( 0.818 0.000 0.000) 0.818 3.074 ( 0.021 0.000 0.000) 0.021 3.100 ( 1.112 0.000 0.000) 1.112 3.105 ( -2.664 0.000 0.000) 2.664 3.179 ( 0.314 0.000 0.000) 0.314 3.202 ( -0.975 0.000 0.000) 0.975 3.224 ( -0.953 0.000 0.000) 0.953 3.264 ( 2.303 0.000 0.000) 2.303 3.326 ( -4.777 0.000 0.000) 4.777 3.359 ( -2.398 0.000 0.000) 2.398 3.399 ( 1.082 0.000 0.000) 1.082 3.528 ( 1.056 0.000 0.000) 1.056 3.546 ( 1.718 0.000 0.000) 1.718 3.570 ( -0.403 0.000 0.000) 0.403 3.592 ( -0.492 0.000 0.000) 0.492 3.606 ( 0.944 0.000 0.000) 0.944 3.665 ( -1.338 0.000 0.000) 1.338 3.683 ( 0.564 0.000 0.000) 0.564 3.690 ( -12.647 0.000 0.000) 12.647 3.763 ( -2.347 0.000 0.000) 2.347 3.792 ( 8.688 0.000 0.000) 8.688 3.995 ( -1.422 0.000 0.000) 1.422 4.098 ( 7.584 0.000 0.000) 7.584 4.197 ( 8.192 0.000 0.000) 8.192 4.298 ( 0.836 0.000 0.000) 0.836 4.351 ( -1.226 0.000 0.000) 1.226 4.384 ( 0.486 0.000 0.000) 0.486 4.403 ( -0.516 0.000 0.000) 0.516 4.467 ( -2.453 0.000 0.000) 2.453 4.474 ( -0.934 0.000 0.000) 0.934 4.603 ( 10.571 0.000 0.000) 10.571 5.052 ( -7.635 0.000 0.000) 7.635 5.882 ( -0.086 0.000 0.000) 0.086 5.886 ( -0.232 0.000 0.000) 0.232 5.938 ( 5.419 0.000 0.000) 5.419 5.939 ( 4.623 0.000 0.000) 4.623 5.968 ( 6.903 0.000 0.000) 6.903 6.267 ( -8.977 0.000 0.000) 8.977 6.288 ( -8.515 0.000 0.000) 8.515 6.379 ( -8.113 0.000 0.000) 8.113 6.398 ( -0.650 0.000 0.000) 0.650 6.459 ( -2.165 0.000 0.000) 2.165 6.518 ( 0.557 0.000 0.000) 0.557 6.534 ( 0.092 0.000 0.000) 0.092 6.625 ( 4.334 0.000 0.000) 4.334 6.703 ( -0.660 0.000 0.000) 0.660 6.723 ( 0.282 0.000 0.000) 0.282 6.749 ( 0.315 0.000 0.000) 0.315 6.787 ( -0.701 0.000 0.000) 0.701 6.839 ( -0.648 0.000 0.000) 0.648 6.855 ( 1.123 0.000 0.000) 1.123 6.910 ( -1.290 0.000 0.000) 1.290 6.930 ( 0.075 0.000 0.000) 0.075 6.932 ( 0.225 0.000 0.000) 0.225 7.001 ( 3.030 0.000 0.000) 3.030 7.075 ( 9.022 0.000 0.000) 9.022 7.142 ( -2.448 0.000 0.000) 2.448 7.203 ( 3.039 0.000 0.000) 3.039 7.225 ( 4.437 0.000 0.000) 4.437 7.370 ( -3.493 0.000 0.000) 3.493 7.374 ( -2.698 0.000 0.000) 2.698 7.385 ( -2.277 0.000 0.000) 2.277 7.407 ( 0.267 0.000 0.000) 0.267 7.413 ( 0.062 0.000 0.000) 0.062 7.842 ( 0.147 0.000 0.000) 0.147 7.853 ( -0.278 0.000 0.000) 0.278 7.855 ( -0.086 0.000 0.000) 0.086 7.855 ( -0.086 0.000 0.000) 0.086 8.075 ( 0.104 0.000 0.000) 0.104 8.083 ( -0.221 0.000 0.000) 0.221 8.085 ( -0.073 0.000 0.000) 0.073 8.085 ( -0.068 0.000 0.000) 0.068 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( -7.017 0.000 0.000) 7.017 0.414 ( 7.017 0.000 0.000) 7.017 0.443 ( -9.565 0.000 0.000) 9.565 0.443 ( 9.565 0.000 0.000) 9.565 0.641 ( -2.434 0.000 0.000) 2.434 0.641 ( 2.434 0.000 0.000) 2.434 0.720 ( -0.068 0.000 0.000) 0.068 0.720 ( 0.068 0.000 0.000) 0.068 0.746 ( -0.766 0.000 0.000) 0.766 0.746 ( 0.766 0.000 0.000) 0.766 0.788 ( -0.302 0.000 0.000) 0.302 0.788 ( 0.302 0.000 0.000) 0.302 0.801 ( -3.014 0.000 0.000) 3.014 0.801 ( 3.014 0.000 0.000) 3.014 0.843 ( -1.771 0.000 0.000) 1.771 0.843 ( 1.771 0.000 0.000) 1.771 0.865 ( -0.948 0.000 0.000) 0.948 0.865 ( 0.948 0.000 0.000) 0.948 0.900 ( -0.811 0.000 0.000) 0.811 0.900 ( 0.811 0.000 0.000) 0.811 0.944 ( -1.058 0.000 0.000) 1.058 0.944 ( 1.058 0.000 0.000) 1.058 0.960 ( -1.200 0.000 0.000) 1.200 0.960 ( 1.200 0.000 0.000) 1.200 0.984 ( -0.391 0.000 0.000) 0.391 0.984 ( 0.391 0.000 0.000) 0.391 1.021 ( -0.344 0.000 0.000) 0.344 1.021 ( 0.344 0.000 0.000) 0.344 1.041 ( -2.021 0.000 0.000) 2.021 1.041 ( 2.021 0.000 0.000) 2.021 1.068 ( -0.046 0.000 0.000) 0.046 1.068 ( 0.046 0.000 0.000) 0.046 1.073 ( -0.980 0.000 0.000) 0.980 1.073 ( 0.980 0.000 0.000) 0.980 1.118 ( -0.391 0.000 0.000) 0.391 1.118 ( 0.391 0.000 0.000) 0.391 1.142 ( -0.814 0.000 0.000) 0.814 1.142 ( 0.814 0.000 0.000) 0.814 1.163 ( -2.931 0.000 0.000) 2.931 1.163 ( 2.931 0.000 0.000) 2.931 1.176 ( -1.745 0.000 0.000) 1.745 1.176 ( 1.745 0.000 0.000) 1.745 1.190 ( -0.785 0.000 0.000) 0.785 1.190 ( 0.785 0.000 0.000) 0.785 1.220 ( -0.164 0.000 0.000) 0.164 1.220 ( 0.164 0.000 0.000) 0.164 1.254 ( -1.461 0.000 0.000) 1.461 1.254 ( 1.461 0.000 0.000) 1.461 1.303 ( -2.269 0.000 0.000) 2.269 1.303 ( 2.269 0.000 0.000) 2.269 1.314 ( -4.955 0.000 0.000) 4.955 1.314 ( 4.955 0.000 0.000) 4.955 1.384 ( -0.144 0.000 0.000) 0.144 1.384 ( 0.144 0.000 0.000) 0.144 1.403 ( -1.957 0.000 0.000) 1.957 1.403 ( 1.957 0.000 0.000) 1.957 1.413 ( -4.159 0.000 0.000) 4.159 1.413 ( 4.159 0.000 0.000) 4.159 1.482 ( -2.096 0.000 0.000) 2.096 1.482 ( 2.096 0.000 0.000) 2.096 1.536 ( -1.823 0.000 0.000) 1.823 1.536 ( 1.823 0.000 0.000) 1.823 1.574 ( -2.591 0.000 0.000) 2.591 1.574 ( 2.591 0.000 0.000) 2.591 1.588 ( -3.074 0.000 0.000) 3.074 1.588 ( 3.074 0.000 0.000) 3.074 1.662 ( -3.633 0.000 0.000) 3.633 1.662 ( 3.633 0.000 0.000) 3.633 1.674 ( -0.256 0.000 0.000) 0.256 1.674 ( 0.256 0.000 0.000) 0.256 1.706 ( -3.542 0.000 0.000) 3.542 1.706 ( 3.542 0.000 0.000) 3.542 1.788 ( -2.191 0.000 0.000) 2.191 1.788 ( 2.191 0.000 0.000) 2.191 1.828 ( -2.040 0.000 0.000) 2.040 1.828 ( 2.040 0.000 0.000) 2.040 1.961 ( -3.460 0.000 0.000) 3.460 1.961 ( 3.460 0.000 0.000) 3.460 2.016 ( -4.671 0.000 0.000) 4.671 2.016 ( 4.671 0.000 0.000) 4.671 2.059 ( -2.045 0.000 0.000) 2.045 2.059 ( 2.045 0.000 0.000) 2.045 2.079 ( -4.954 0.000 0.000) 4.954 2.079 ( 4.954 0.000 0.000) 4.954 2.099 ( -1.129 0.000 0.000) 1.129 2.099 ( 1.129 0.000 0.000) 1.129 2.149 ( -0.194 0.000 0.000) 0.194 2.149 ( 0.194 0.000 0.000) 0.194 2.187 ( -2.835 0.000 0.000) 2.835 2.187 ( 2.835 0.000 0.000) 2.835 2.222 ( -2.608 0.000 0.000) 2.608 2.222 ( 2.608 0.000 0.000) 2.608 2.228 ( -0.709 0.000 0.000) 0.709 2.228 ( 0.709 0.000 0.000) 0.709 2.259 ( -1.694 0.000 0.000) 1.694 2.259 ( 1.694 0.000 0.000) 1.694 2.274 ( -0.862 0.000 0.000) 0.862 2.274 ( 0.862 0.000 0.000) 0.862 2.287 ( -0.191 0.000 0.000) 0.191 2.287 ( 0.191 0.000 0.000) 0.191 2.306 ( -0.152 0.000 0.000) 0.152 2.306 ( 0.152 0.000 0.000) 0.152 2.382 ( -2.516 0.000 0.000) 2.516 2.382 ( 2.516 0.000 0.000) 2.516 2.394 ( -1.520 0.000 0.000) 1.520 2.394 ( 1.520 0.000 0.000) 1.520 2.429 ( -1.489 0.000 0.000) 1.489 2.429 ( 1.489 0.000 0.000) 1.489 2.455 ( -0.545 0.000 0.000) 0.545 2.455 ( 0.545 0.000 0.000) 0.545 2.490 ( -0.234 0.000 0.000) 0.234 2.490 ( 0.234 0.000 0.000) 0.234 2.529 ( -1.721 0.000 0.000) 1.721 2.529 ( 1.721 0.000 0.000) 1.721 2.681 ( -4.953 0.000 0.000) 4.953 2.681 ( 4.953 0.000 0.000) 4.953 2.736 ( -2.061 0.000 0.000) 2.061 2.736 ( 2.061 0.000 0.000) 2.061 2.776 ( -1.302 0.000 0.000) 1.302 2.776 ( 1.302 0.000 0.000) 1.302 2.809 ( -0.518 0.000 0.000) 0.518 2.809 ( 0.518 0.000 0.000) 0.518 2.846 ( -0.687 0.000 0.000) 0.687 2.846 ( 0.687 0.000 0.000) 0.687 2.920 ( -1.207 0.000 0.000) 1.207 2.920 ( 1.207 0.000 0.000) 1.207 2.946 ( -2.567 0.000 0.000) 2.567 2.946 ( 2.567 0.000 0.000) 2.567 2.964 ( -3.008 0.000 0.000) 3.008 2.964 ( 3.008 0.000 0.000) 3.008 2.995 ( -1.465 0.000 0.000) 1.465 2.995 ( 1.465 0.000 0.000) 1.465 3.077 ( -0.111 0.000 0.000) 0.111 3.077 ( 0.111 0.000 0.000) 0.111 3.102 ( -0.990 0.000 0.000) 0.990 3.102 ( 0.990 0.000 0.000) 0.990 3.185 ( -0.604 0.000 0.000) 0.604 3.185 ( 0.604 0.000 0.000) 0.604 3.248 ( -2.603 0.000 0.000) 2.603 3.248 ( 2.603 0.000 0.000) 2.603 3.312 ( -2.343 0.000 0.000) 2.343 3.312 ( 2.343 0.000 0.000) 2.343 3.479 ( -7.410 0.000 0.000) 7.410 3.479 ( 7.410 0.000 0.000) 7.410 3.554 ( -1.279 0.000 0.000) 1.279 3.554 ( 1.279 0.000 0.000) 1.279 3.578 ( -1.183 0.000 0.000) 1.183 3.578 ( 1.183 0.000 0.000) 1.183 3.633 ( -1.612 0.000 0.000) 1.612 3.633 ( 1.612 0.000 0.000) 1.612 3.711 ( -2.284 0.000 0.000) 2.284 3.711 ( 2.284 0.000 0.000) 2.284 3.933 ( -4.992 0.000 0.000) 4.992 3.933 ( 4.992 0.000 0.000) 4.992 4.239 ( -4.540 0.000 0.000) 4.540 4.239 ( 4.540 0.000 0.000) 4.540 4.323 ( -1.594 0.000 0.000) 1.594 4.323 ( 1.594 0.000 0.000) 1.594 4.392 ( -0.382 0.000 0.000) 0.382 4.392 ( 0.382 0.000 0.000) 0.382 4.447 ( -1.153 0.000 0.000) 1.153 4.447 ( 1.153 0.000 0.000) 1.153 4.846 ( -12.183 0.000 0.000) 12.183 4.846 ( 12.183 0.000 0.000) 12.183 5.882 ( -0.139 0.000 0.000) 0.139 5.882 ( 0.139 0.000 0.000) 0.139 6.058 ( -4.367 0.000 0.000) 4.367 6.058 ( 4.367 0.000 0.000) 4.367 6.099 ( -8.181 0.000 0.000) 8.181 6.099 ( 8.181 0.000 0.000) 8.181 6.177 ( -8.220 0.000 0.000) 8.220 6.177 ( 8.220 0.000 0.000) 8.220 6.420 ( -1.591 0.000 0.000) 1.591 6.420 ( 1.591 0.000 0.000) 1.591 6.530 ( -0.499 0.000 0.000) 0.499 6.530 ( 0.499 0.000 0.000) 0.499 6.683 ( -1.642 0.000 0.000) 1.642 6.683 ( 1.642 0.000 0.000) 1.642 6.733 ( -0.813 0.000 0.000) 0.813 6.733 ( 0.813 0.000 0.000) 0.813 6.813 ( -1.777 0.000 0.000) 1.777 6.813 ( 1.777 0.000 0.000) 1.777 6.882 ( -1.425 0.000 0.000) 1.425 6.882 ( 1.425 0.000 0.000) 1.425 6.932 ( -0.142 0.000 0.000) 0.142 6.932 ( 0.142 0.000 0.000) 0.142 7.075 ( -3.899 0.000 0.000) 3.899 7.075 ( 3.899 0.000 0.000) 3.899 7.232 ( -4.676 0.000 0.000) 4.676 7.232 ( 4.676 0.000 0.000) 4.676 7.308 ( -0.348 0.000 0.000) 0.348 7.308 ( 0.348 0.000 0.000) 0.348 7.322 ( -2.810 0.000 0.000) 2.810 7.322 ( 2.810 0.000 0.000) 2.810 7.412 ( -0.157 0.000 0.000) 0.157 7.412 ( 0.157 0.000 0.000) 0.157 7.846 ( -0.301 0.000 0.000) 0.301 7.846 ( 0.301 0.000 0.000) 0.301 7.854 ( -0.000 0.000 0.000) 0.000 7.854 ( 0.000 0.000 0.000) 0.000 8.078 ( -0.236 0.000 0.000) 0.236 8.078 ( 0.236 0.000 0.000) 0.236 8.084 ( -0.007 0.000 0.000) 0.007 8.084 ( 0.007 0.000 0.000) 0.007 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 6.807 7.373 0.000) 10.035 0.366 ( 7.438 6.305 0.000) 9.750 0.518 ( 3.261 1.248 0.000) 3.492 0.603 ( 0.988 3.226 0.000) 3.374 0.624 ( -2.366 -3.817 0.000) 4.491 0.651 ( -2.325 -1.846 0.000) 2.969 0.663 ( 4.042 3.020 0.000) 5.046 0.682 ( -1.317 1.438 0.000) 1.950 0.756 ( -0.321 0.606 0.000) 0.686 0.765 ( -2.237 -0.495 0.000) 2.291 0.779 ( -0.355 -0.547 0.000) 0.652 0.783 ( -0.907 -2.221 0.000) 2.399 0.801 ( -0.483 0.469 0.000) 0.673 0.816 ( -1.244 -2.192 0.000) 2.521 0.832 ( -1.305 -1.113 0.000) 1.716 0.843 ( -1.365 0.207 0.000) 1.380 0.861 ( -1.802 -2.347 0.000) 2.959 0.877 ( -1.898 0.100 0.000) 1.901 0.890 ( 1.336 -0.721 0.000) 1.518 0.897 ( 2.330 -1.085 0.000) 2.570 0.925 ( -0.368 0.890 0.000) 0.964 0.941 ( -0.441 -0.281 0.000) 0.523 0.948 ( -0.814 -0.033 0.000) 0.814 0.955 ( 0.799 -0.817 0.000) 1.143 0.978 ( -0.085 -1.203 0.000) 1.205 0.988 ( -0.579 -0.143 0.000) 0.596 1.006 ( 1.015 -1.033 0.000) 1.448 1.016 ( 0.056 -0.124 0.000) 0.136 1.024 ( -1.070 1.091 0.000) 1.528 1.030 ( 0.613 0.549 0.000) 0.823 1.066 ( 1.922 2.234 0.000) 2.947 1.075 ( 0.993 -1.215 0.000) 1.569 1.084 ( -1.139 1.200 0.000) 1.655 1.093 ( 0.979 0.499 0.000) 1.099 1.097 ( 0.125 1.223 0.000) 1.229 1.115 ( -0.073 2.506 0.000) 2.507 1.124 ( 1.121 -1.110 0.000) 1.578 1.143 ( 1.971 -0.659 0.000) 2.078 1.150 ( 0.556 0.559 0.000) 0.788 1.151 ( -0.385 0.974 0.000) 1.048 1.166 ( 0.350 0.488 0.000) 0.600 1.185 ( 0.010 0.189 0.000) 0.189 1.192 ( 2.008 0.177 0.000) 2.016 1.211 ( -1.344 1.251 0.000) 1.836 1.220 ( 1.198 2.391 0.000) 2.675 1.232 ( 1.443 1.034 0.000) 1.775 1.251 ( 1.303 0.014 0.000) 1.303 1.260 ( 1.640 1.343 0.000) 2.120 1.289 ( 0.482 1.364 0.000) 1.446 1.308 ( 0.146 0.893 0.000) 0.905 1.317 ( 0.634 -0.750 0.000) 0.982 1.340 ( -0.107 2.809 0.000) 2.811 1.369 ( 1.443 1.867 0.000) 2.359 1.388 ( 3.433 0.358 0.000) 3.451 1.399 ( 0.949 0.836 0.000) 1.265 1.420 ( 1.671 2.705 0.000) 3.180 1.446 ( 0.075 -0.494 0.000) 0.500 1.459 ( 2.924 1.638 0.000) 3.352 1.475 ( 2.119 1.419 0.000) 2.550 1.488 ( 1.298 1.869 0.000) 2.276 1.506 ( 1.165 -1.108 0.000) 1.608 1.535 ( -0.389 1.921 0.000) 1.960 1.543 ( -3.126 -1.291 0.000) 3.382 1.565 ( 1.231 0.042 0.000) 1.232 1.589 ( -1.570 -0.125 0.000) 1.575 1.602 ( -0.295 0.948 0.000) 0.992 1.608 ( 1.365 -2.096 0.000) 2.501 1.637 ( -0.164 1.526 0.000) 1.534 1.650 ( 0.681 0.648 0.000) 0.940 1.677 ( 1.884 0.885 0.000) 2.082 1.743 ( -1.229 0.904 0.000) 1.526 1.760 ( 1.854 0.382 0.000) 1.893 1.768 ( 2.092 0.788 0.000) 2.236 1.798 ( -2.946 -1.239 0.000) 3.196 1.823 ( -0.801 -2.006 0.000) 2.160 1.861 ( -2.250 -2.466 0.000) 3.338 1.890 ( 2.117 3.044 0.000) 3.707 1.994 ( 0.172 1.408 0.000) 1.418 1.997 ( 1.277 -0.487 0.000) 1.366 2.020 ( -1.045 0.808 0.000) 1.321 2.030 ( -1.283 -0.589 0.000) 1.412 2.073 ( 2.323 -0.845 0.000) 2.471 2.082 ( -0.156 -0.365 0.000) 0.396 2.104 ( -0.504 -0.240 0.000) 0.558 2.121 ( -0.716 0.216 0.000) 0.747 2.136 ( -0.006 0.057 0.000) 0.058 2.153 ( -0.420 -1.405 0.000) 1.467 2.166 ( 0.871 0.086 0.000) 0.876 2.184 ( -0.257 1.573 0.000) 1.594 2.196 ( 0.467 -1.115 0.000) 1.209 2.205 ( 0.389 0.948 0.000) 1.025 2.226 ( -0.333 -0.155 0.000) 0.367 2.241 ( -0.666 0.514 0.000) 0.841 2.244 ( -0.618 -0.721 0.000) 0.950 2.263 ( -0.066 -0.234 0.000) 0.243 2.270 ( -1.052 -0.350 0.000) 1.108 2.278 ( 0.310 -0.674 0.000) 0.742 2.283 ( -1.045 -0.188 0.000) 1.062 2.290 ( 0.094 -1.151 0.000) 1.155 2.298 ( -0.479 -0.527 0.000) 0.712 2.308 ( -0.159 -0.191 0.000) 0.249 2.333 ( 2.512 -4.083 0.000) 4.794 2.342 ( -1.436 0.844 0.000) 1.666 2.373 ( 0.425 0.996 0.000) 1.083 2.382 ( 0.352 1.041 0.000) 1.098 2.411 ( -0.916 1.888 0.000) 2.099 2.416 ( -0.572 1.009 0.000) 1.160 2.418 ( -0.095 0.262 0.000) 0.279 2.424 ( -0.282 0.138 0.000) 0.314 2.471 ( -0.735 0.379 0.000) 0.827 2.478 ( 1.674 -0.536 0.000) 1.758 2.493 ( -1.309 -1.437 0.000) 1.944 2.515 ( -1.323 -1.217 0.000) 1.798 2.581 ( -0.595 -4.957 0.000) 4.992 2.597 ( -5.649 0.816 0.000) 5.708 2.684 ( 3.109 0.775 0.000) 3.204 2.735 ( -1.604 -2.013 0.000) 2.574 2.748 ( -0.672 0.103 0.000) 0.680 2.781 ( -0.943 0.292 0.000) 0.987 2.798 ( -0.165 -1.181 0.000) 1.193 2.804 ( -0.662 -0.469 0.000) 0.811 2.837 ( -1.022 -0.222 0.000) 1.046 2.847 ( -3.000 -1.686 0.000) 3.441 2.858 ( -2.197 -2.503 0.000) 3.331 2.882 ( 1.067 0.046 0.000) 1.068 2.918 ( 1.110 0.489 0.000) 1.213 2.931 ( 0.383 0.449 0.000) 0.590 2.933 ( 0.257 1.231 0.000) 1.257 2.960 ( 2.273 -1.790 0.000) 2.893 2.995 ( -0.274 -0.344 0.000) 0.440 3.014 ( -1.510 -0.672 0.000) 1.653 3.020 ( -0.186 -0.857 0.000) 0.877 3.056 ( -0.148 0.115 0.000) 0.188 3.073 ( -2.202 -1.266 0.000) 2.540 3.082 ( -0.441 -0.432 0.000) 0.617 3.095 ( -0.251 -0.275 0.000) 0.372 3.174 ( -0.835 -0.744 0.000) 1.119 3.183 ( -0.718 -0.985 0.000) 1.219 3.243 ( 0.790 0.892 0.000) 1.191 3.274 ( 0.763 0.607 0.000) 0.975 3.285 ( -2.696 -3.379 0.000) 4.322 3.324 ( -1.561 -1.999 0.000) 2.536 3.357 ( -2.683 -0.782 0.000) 2.795 3.535 ( -6.909 -6.833 0.000) 9.717 3.541 ( 0.265 0.411 0.000) 0.489 3.559 ( -2.046 -1.765 0.000) 2.702 3.592 ( 0.371 0.977 0.000) 1.045 3.595 ( -0.293 0.136 0.000) 0.323 3.606 ( 0.660 0.141 0.000) 0.674 3.649 ( -0.055 -2.179 0.000) 2.180 3.669 ( -1.217 0.437 0.000) 1.293 3.743 ( -2.168 -2.102 0.000) 3.020 3.907 ( 8.445 7.871 0.000) 11.544 4.089 ( 7.507 -0.802 0.000) 7.550 4.121 ( -0.414 8.355 0.000) 8.365 4.263 ( 4.418 4.185 0.000) 6.085 4.307 ( 0.885 0.913 0.000) 1.272 4.347 ( -0.452 -0.532 0.000) 0.698 4.385 ( 0.032 0.108 0.000) 0.112 4.396 ( -0.667 -0.382 0.000) 0.769 4.461 ( -0.387 0.001 0.000) 0.387 4.568 ( 6.470 0.394 0.000) 6.482 4.585 ( 1.014 6.114 0.000) 6.197 4.983 ( -6.699 -6.697 0.000) 9.473 5.908 ( 1.549 1.793 0.000) 2.369 5.921 ( 1.315 1.755 0.000) 2.193 5.950 ( 3.206 2.086 0.000) 3.825 5.992 ( 3.775 4.793 0.000) 6.101 6.001 ( 5.291 4.780 0.000) 7.130 6.200 ( -4.566 -5.707 0.000) 7.309 6.300 ( -6.017 -0.976 0.000) 6.095 6.314 ( -1.790 -4.251 0.000) 4.612 6.342 ( -3.289 -6.130 0.000) 6.957 6.405 ( -7.943 -0.721 0.000) 7.976 6.478 ( 0.828 -5.139 0.000) 5.205 6.515 ( -1.295 -6.651 0.000) 6.776 6.614 ( -0.126 4.003 0.000) 4.005 6.674 ( -2.441 -0.043 0.000) 2.441 6.734 ( -0.854 0.302 0.000) 0.906 6.750 ( -0.190 0.289 0.000) 0.346 6.785 ( 0.048 0.249 0.000) 0.254 6.836 ( 0.300 0.040 0.000) 0.303 6.866 ( 2.872 -0.444 0.000) 2.907 6.910 ( -0.078 -1.441 0.000) 1.443 6.989 ( 3.189 4.359 0.000) 5.401 6.999 ( 1.938 4.633 0.000) 5.022 7.068 ( 7.816 0.705 0.000) 7.848 7.085 ( 1.596 6.524 0.000) 6.717 7.171 ( -2.188 2.774 0.000) 3.533 7.194 ( 3.881 -2.295 0.000) 4.509 7.242 ( 1.456 3.042 0.000) 3.373 7.350 ( -2.483 -2.534 0.000) 3.548 7.356 ( -2.094 -2.776 0.000) 3.477 7.376 ( -2.290 -0.201 0.000) 2.298 7.389 ( -0.226 -1.607 0.000) 1.623 7.396 ( -0.816 -0.824 0.000) 1.160 7.843 ( 0.107 0.107 0.000) 0.151 7.852 ( -0.170 -0.159 0.000) 0.233 7.852 ( -0.134 -0.145 0.000) 0.198 7.853 ( -0.111 -0.111 0.000) 0.157 8.075 ( 0.076 0.077 0.000) 0.108 8.082 ( -0.160 -0.093 0.000) 0.186 8.083 ( -0.081 -0.155 0.000) 0.175 8.084 ( -0.093 -0.086 0.000) 0.127 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -3.767 0.715 0.000) 3.834 0.453 ( 3.767 0.715 0.000) 3.834 0.526 ( -3.434 4.987 0.000) 6.055 0.526 ( 3.434 4.987 0.000) 6.055 0.606 ( -2.726 -2.828 0.000) 3.928 0.606 ( 2.726 -2.828 0.000) 3.928 0.673 ( -2.658 -2.123 0.000) 3.402 0.673 ( 2.658 -2.123 0.000) 3.402 0.732 ( -0.523 -0.246 0.000) 0.578 0.732 ( 0.523 -0.246 0.000) 0.578 0.783 ( -1.015 -0.478 0.000) 1.122 0.783 ( 1.015 -0.478 0.000) 1.122 0.796 ( -1.291 -0.792 0.000) 1.514 0.796 ( 1.291 -0.792 0.000) 1.514 0.841 ( -1.455 -1.672 0.000) 2.217 0.841 ( 1.455 -1.672 0.000) 2.217 0.851 ( -0.958 0.674 0.000) 1.171 0.851 ( 0.958 0.674 0.000) 1.171 0.908 ( -0.661 -0.981 0.000) 1.183 0.908 ( 0.661 -0.981 0.000) 1.183 0.936 ( -0.391 -0.740 0.000) 0.837 0.936 ( 0.391 -0.740 0.000) 0.837 0.956 ( -1.215 -0.619 0.000) 1.363 0.956 ( 1.215 -0.619 0.000) 1.363 0.981 ( -1.379 0.706 0.000) 1.550 0.981 ( 1.379 0.706 0.000) 1.550 1.009 ( -1.323 -0.577 0.000) 1.443 1.009 ( 1.323 -0.577 0.000) 1.443 1.036 ( -1.161 -0.258 0.000) 1.189 1.036 ( 1.161 -0.258 0.000) 1.189 1.062 ( -1.904 1.026 0.000) 2.163 1.062 ( 1.904 1.026 0.000) 2.163 1.093 ( -1.055 -0.703 0.000) 1.268 1.093 ( 1.055 -0.703 0.000) 1.268 1.108 ( -1.277 1.004 0.000) 1.625 1.108 ( 1.277 1.004 0.000) 1.625 1.146 ( -0.198 -0.058 0.000) 0.206 1.146 ( 0.198 -0.058 0.000) 0.206 1.173 ( -0.835 0.984 0.000) 1.290 1.173 ( 0.835 0.984 0.000) 1.290 1.189 ( -0.676 1.850 0.000) 1.970 1.189 ( 0.676 1.850 0.000) 1.970 1.203 ( -1.400 0.630 0.000) 1.535 1.203 ( 1.400 0.630 0.000) 1.535 1.242 ( -1.242 2.134 0.000) 2.470 1.242 ( 1.242 2.134 0.000) 2.470 1.280 ( -1.782 1.386 0.000) 2.257 1.280 ( 1.782 1.386 0.000) 2.257 1.307 ( -1.451 1.877 0.000) 2.372 1.307 ( 1.451 1.877 0.000) 2.372 1.368 ( -3.164 -1.016 0.000) 3.323 1.368 ( 3.164 -1.016 0.000) 3.323 1.392 ( -2.933 4.003 0.000) 4.962 1.392 ( 2.933 4.003 0.000) 4.962 1.419 ( -4.115 1.504 0.000) 4.381 1.419 ( 4.115 1.504 0.000) 4.381 1.453 ( -1.827 2.508 0.000) 3.103 1.453 ( 1.827 2.508 0.000) 3.103 1.485 ( -2.293 0.959 0.000) 2.485 1.485 ( 2.293 0.959 0.000) 2.485 1.522 ( -0.465 -0.789 0.000) 0.916 1.522 ( 0.465 -0.789 0.000) 0.916 1.572 ( -0.777 -0.376 0.000) 0.863 1.572 ( 0.777 -0.376 0.000) 0.863 1.606 ( -3.253 1.066 0.000) 3.423 1.606 ( 3.253 1.066 0.000) 3.423 1.636 ( -1.116 -0.585 0.000) 1.260 1.636 ( 1.116 -0.585 0.000) 1.260 1.661 ( -2.668 -1.192 0.000) 2.922 1.661 ( 2.668 -1.192 0.000) 2.922 1.741 ( -1.612 1.465 0.000) 2.178 1.741 ( 1.612 1.465 0.000) 2.178 1.784 ( -0.502 -0.898 0.000) 1.029 1.784 ( 0.502 -0.898 0.000) 1.029 1.820 ( -1.102 -0.028 0.000) 1.102 1.820 ( 1.102 -0.028 0.000) 1.102 1.948 ( -3.338 -0.759 0.000) 3.424 1.948 ( 3.338 -0.759 0.000) 3.424 2.010 ( -0.422 0.592 0.000) 0.727 2.010 ( 0.422 0.592 0.000) 0.727 2.081 ( -2.731 0.233 0.000) 2.741 2.081 ( 2.731 0.233 0.000) 2.741 2.095 ( -0.774 -0.137 0.000) 0.786 2.095 ( 0.774 -0.137 0.000) 0.786 2.107 ( -1.282 1.254 0.000) 1.794 2.107 ( 1.282 1.254 0.000) 1.794 2.161 ( -2.114 0.635 0.000) 2.208 2.161 ( 2.114 0.635 0.000) 2.208 2.189 ( -0.999 0.576 0.000) 1.153 2.189 ( 0.999 0.576 0.000) 1.153 2.214 ( -0.443 -0.710 0.000) 0.837 2.214 ( 0.443 -0.710 0.000) 0.837 2.234 ( -1.138 1.323 0.000) 1.746 2.234 ( 1.138 1.323 0.000) 1.746 2.255 ( -1.180 0.229 0.000) 1.202 2.255 ( 1.180 0.229 0.000) 1.202 2.270 ( -0.233 -0.330 0.000) 0.404 2.270 ( 0.233 -0.330 0.000) 0.404 2.293 ( -0.517 0.060 0.000) 0.520 2.293 ( 0.517 0.060 0.000) 0.520 2.308 ( -0.225 0.519 0.000) 0.566 2.308 ( 0.225 0.519 0.000) 0.566 2.369 ( -0.407 -1.407 0.000) 1.465 2.369 ( 0.407 -1.407 0.000) 1.465 2.406 ( -0.433 0.651 0.000) 0.782 2.406 ( 0.433 0.651 0.000) 0.782 2.412 ( -1.179 -0.517 0.000) 1.287 2.412 ( 1.179 -0.517 0.000) 1.287 2.441 ( -1.354 -0.942 0.000) 1.649 2.441 ( 1.354 -0.942 0.000) 1.649 2.479 ( -0.588 -0.941 0.000) 1.110 2.479 ( 0.588 -0.941 0.000) 1.110 2.524 ( -1.945 -0.510 0.000) 2.011 2.524 ( 1.945 -0.510 0.000) 2.011 2.618 ( -5.750 -5.691 0.000) 8.091 2.618 ( 5.750 -5.691 0.000) 8.091 2.748 ( -0.878 0.971 0.000) 1.309 2.748 ( 0.878 0.971 0.000) 1.309 2.773 ( -0.728 -0.316 0.000) 0.793 2.773 ( 0.728 -0.316 0.000) 0.793 2.804 ( -0.997 -0.231 0.000) 1.024 2.804 ( 0.997 -0.231 0.000) 1.024 2.838 ( -0.400 -0.612 0.000) 0.731 2.838 ( 0.400 -0.612 0.000) 0.731 2.919 ( -1.620 0.146 0.000) 1.626 2.919 ( 1.620 0.146 0.000) 1.626 2.955 ( -1.753 0.231 0.000) 1.768 2.955 ( 1.753 0.231 0.000) 1.768 2.963 ( -2.700 0.688 0.000) 2.787 2.963 ( 2.700 0.688 0.000) 2.787 3.009 ( -1.153 0.422 0.000) 1.227 3.009 ( 1.153 0.422 0.000) 1.227 3.057 ( -0.334 -0.943 0.000) 1.000 3.057 ( 0.334 -0.943 0.000) 1.000 3.087 ( -0.512 -1.294 0.000) 1.391 3.087 ( 0.512 -1.294 0.000) 1.391 3.169 ( -0.812 -1.134 0.000) 1.395 3.169 ( 0.812 -1.134 0.000) 1.395 3.247 ( -0.623 -1.777 0.000) 1.882 3.247 ( 0.623 -1.777 0.000) 1.882 3.305 ( -0.927 -0.378 0.000) 1.001 3.305 ( 0.927 -0.378 0.000) 1.001 3.363 ( -5.110 -6.436 0.000) 8.218 3.363 ( 5.110 -6.436 0.000) 8.218 3.568 ( -0.989 1.200 0.000) 1.555 3.568 ( 0.989 1.200 0.000) 1.555 3.580 ( -0.450 0.177 0.000) 0.484 3.580 ( 0.450 0.177 0.000) 0.484 3.634 ( -1.662 0.054 0.000) 1.663 3.634 ( 1.662 0.054 0.000) 1.663 3.688 ( -2.819 -1.838 0.000) 3.366 3.688 ( 2.819 -1.838 0.000) 3.366 4.054 ( -5.548 8.442 0.000) 10.102 4.054 ( 5.548 8.442 0.000) 10.102 4.242 ( -5.840 -0.534 0.000) 5.864 4.242 ( 5.840 -0.534 0.000) 5.864 4.332 ( -1.086 0.551 0.000) 1.218 4.332 ( 1.086 0.551 0.000) 1.218 4.386 ( -0.348 -0.496 0.000) 0.606 4.386 ( 0.348 -0.496 0.000) 0.606 4.511 ( -4.264 6.263 0.000) 7.576 4.511 ( 4.264 6.263 0.000) 7.576 4.798 ( -11.140 -4.688 0.000) 12.086 4.798 ( 11.140 -4.688 0.000) 12.086 5.924 ( -0.368 3.638 0.000) 3.657 5.924 ( 0.368 3.638 0.000) 3.657 6.050 ( -4.445 -0.817 0.000) 4.520 6.050 ( 4.445 -0.817 0.000) 4.520 6.129 ( -7.170 2.989 0.000) 7.768 6.129 ( 7.170 2.989 0.000) 7.768 6.188 ( -7.566 1.331 0.000) 7.682 6.188 ( 7.566 1.331 0.000) 7.682 6.325 ( -1.063 -6.001 0.000) 6.095 6.325 ( 1.063 -6.001 0.000) 6.095 6.495 ( -0.936 -9.456 0.000) 9.502 6.495 ( 0.936 -9.456 0.000) 9.502 6.629 ( -1.590 2.264 0.000) 2.766 6.629 ( 1.590 2.264 0.000) 2.766 6.733 ( -0.537 -0.290 0.000) 0.610 6.733 ( 0.537 -0.290 0.000) 0.610 6.815 ( -1.625 1.008 0.000) 1.912 6.815 ( 1.625 1.008 0.000) 1.912 6.903 ( -0.722 -1.309 0.000) 1.495 6.903 ( 0.722 -1.309 0.000) 1.495 7.035 ( -0.829 8.197 0.000) 8.239 7.035 ( 0.829 8.197 0.000) 8.239 7.110 ( -2.773 3.272 0.000) 4.289 7.110 ( 2.773 3.272 0.000) 4.289 7.227 ( -5.471 -0.615 0.000) 5.505 7.227 ( 5.471 -0.615 0.000) 5.505 7.287 ( -3.777 -2.759 0.000) 4.677 7.287 ( 3.777 -2.759 0.000) 4.677 7.318 ( -1.915 0.498 0.000) 1.979 7.318 ( 1.915 0.498 0.000) 1.979 7.390 ( -0.079 -2.003 0.000) 2.004 7.390 ( 0.079 -2.003 0.000) 2.004 7.846 ( -0.249 0.015 0.000) 0.249 7.846 ( 0.249 0.015 0.000) 0.249 7.852 ( -0.037 -0.171 0.000) 0.175 7.852 ( 0.037 -0.171 0.000) 0.175 8.078 ( -0.197 0.010 0.000) 0.197 8.078 ( 0.197 0.010 0.000) 0.197 8.082 ( -0.027 -0.140 0.000) 0.142 8.082 ( 0.027 -0.140 0.000) 0.142 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 1.089 -2.790 0.000) 2.995 0.444 ( 1.089 2.790 0.000) 2.995 0.511 ( 3.703 -4.471 0.000) 5.805 0.511 ( 3.703 4.471 0.000) 5.805 0.612 ( -1.791 -0.870 0.000) 1.991 0.612 ( -1.791 0.870 0.000) 1.991 0.708 ( -1.236 -1.232 0.000) 1.745 0.708 ( -1.236 1.232 0.000) 1.745 0.745 ( -2.425 -1.820 0.000) 3.032 0.745 ( -2.425 1.820 0.000) 3.032 0.770 ( -0.288 -0.913 0.000) 0.957 0.770 ( -0.288 0.913 0.000) 0.957 0.799 ( -0.678 -1.626 0.000) 1.762 0.799 ( -0.678 1.626 0.000) 1.762 0.825 ( -0.167 -1.196 0.000) 1.208 0.825 ( -0.167 1.196 0.000) 1.208 0.851 ( -1.199 -2.136 0.000) 2.450 0.851 ( -1.199 2.136 0.000) 2.450 0.907 ( -0.616 -1.565 0.000) 1.681 0.907 ( -0.616 1.565 0.000) 1.681 0.926 ( -0.838 -0.954 0.000) 1.270 0.926 ( -0.838 0.954 0.000) 1.270 0.952 ( 2.327 -2.053 0.000) 3.103 0.952 ( 2.327 2.053 0.000) 3.103 0.984 ( -0.161 -1.036 0.000) 1.049 0.984 ( -0.161 1.036 0.000) 1.049 1.016 ( -0.660 -1.127 0.000) 1.306 1.016 ( -0.660 1.127 0.000) 1.306 1.026 ( -2.215 -0.962 0.000) 2.414 1.026 ( -2.215 0.962 0.000) 2.414 1.070 ( 0.814 -1.182 0.000) 1.435 1.070 ( 0.814 1.182 0.000) 1.435 1.097 ( 1.416 -0.437 0.000) 1.482 1.097 ( 1.416 0.437 0.000) 1.482 1.119 ( 1.716 -1.504 0.000) 2.282 1.119 ( 1.716 1.504 0.000) 2.282 1.136 ( -1.202 -2.127 0.000) 2.444 1.136 ( -1.202 2.127 0.000) 2.444 1.164 ( 1.133 -1.407 0.000) 1.806 1.164 ( 1.133 1.407 0.000) 1.806 1.191 ( 1.959 -0.915 0.000) 2.163 1.191 ( 1.959 0.915 0.000) 2.163 1.210 ( 0.510 -0.723 0.000) 0.885 1.210 ( 0.510 0.723 0.000) 0.885 1.260 ( 0.732 -1.787 0.000) 1.931 1.260 ( 0.732 1.787 0.000) 1.931 1.274 ( 2.860 -0.588 0.000) 2.920 1.274 ( 2.860 0.588 0.000) 2.920 1.307 ( 0.691 -1.701 0.000) 1.836 1.307 ( 0.691 1.701 0.000) 1.836 1.337 ( -0.098 -3.455 0.000) 3.456 1.337 ( -0.098 3.455 0.000) 3.456 1.387 ( 3.338 -0.340 0.000) 3.356 1.387 ( 3.338 0.340 0.000) 3.356 1.421 ( 1.802 -2.762 0.000) 3.297 1.421 ( 1.802 2.762 0.000) 3.297 1.463 ( 3.434 -2.832 0.000) 4.451 1.463 ( 3.434 2.832 0.000) 4.451 1.494 ( 0.115 -1.221 0.000) 1.227 1.494 ( 0.115 1.221 0.000) 1.227 1.545 ( -0.050 -1.608 0.000) 1.609 1.545 ( -0.050 1.608 0.000) 1.609 1.549 ( -1.509 -1.539 0.000) 2.155 1.549 ( -1.509 1.539 0.000) 2.155 1.591 ( 1.263 -0.300 0.000) 1.299 1.591 ( 1.263 0.300 0.000) 1.299 1.640 ( -1.604 -3.473 0.000) 3.825 1.640 ( -1.604 3.473 0.000) 3.825 1.665 ( -0.444 -0.616 0.000) 0.759 1.665 ( -0.444 0.616 0.000) 0.759 1.747 ( 2.869 -1.252 0.000) 3.131 1.747 ( 2.869 1.252 0.000) 3.131 1.786 ( -2.086 -1.074 0.000) 2.346 1.786 ( -2.086 1.074 0.000) 2.346 1.810 ( -0.164 -1.317 0.000) 1.327 1.810 ( -0.164 1.317 0.000) 1.327 1.976 ( 0.225 -3.308 0.000) 3.316 1.976 ( 0.225 3.308 0.000) 3.316 2.012 ( -0.545 -0.210 0.000) 0.584 2.012 ( -0.545 0.210 0.000) 0.584 2.048 ( 0.172 -2.810 0.000) 2.816 2.048 ( 0.172 2.810 0.000) 2.816 2.085 ( 0.758 -2.500 0.000) 2.613 2.085 ( 0.758 2.500 0.000) 2.613 2.108 ( 0.943 -3.579 0.000) 3.702 2.108 ( 0.943 3.579 0.000) 3.702 2.154 ( 0.553 -0.390 0.000) 0.677 2.154 ( 0.553 0.390 0.000) 0.677 2.190 ( 0.255 -2.640 0.000) 2.653 2.190 ( 0.255 2.640 0.000) 2.653 2.218 ( -0.273 -2.537 0.000) 2.552 2.218 ( -0.273 2.537 0.000) 2.552 2.241 ( 0.489 -0.965 0.000) 1.082 2.241 ( 0.489 0.965 0.000) 1.082 2.258 ( -0.003 -1.307 0.000) 1.307 2.258 ( -0.003 1.307 0.000) 1.307 2.268 ( -0.559 -0.891 0.000) 1.051 2.268 ( -0.559 0.891 0.000) 1.051 2.293 ( 0.972 -0.264 0.000) 1.007 2.293 ( 0.972 0.264 0.000) 1.007 2.305 ( 0.245 -0.087 0.000) 0.260 2.305 ( 0.245 0.087 0.000) 0.260 2.368 ( -1.300 -1.811 0.000) 2.229 2.368 ( -1.300 1.811 0.000) 2.229 2.397 ( 0.189 -1.173 0.000) 1.188 2.397 ( 0.189 1.173 0.000) 1.188 2.430 ( -0.315 -0.400 0.000) 0.509 2.430 ( -0.315 0.400 0.000) 0.509 2.450 ( -0.074 -2.100 0.000) 2.102 2.450 ( -0.074 2.100 0.000) 2.102 2.481 ( -0.704 -0.817 0.000) 1.078 2.481 ( -0.704 0.817 0.000) 1.078 2.517 ( -1.030 -1.934 0.000) 2.191 2.517 ( -1.030 1.934 0.000) 2.191 2.659 ( -6.768 -5.154 0.000) 8.507 2.659 ( -6.768 5.154 0.000) 8.507 2.734 ( 2.381 -3.721 0.000) 4.418 2.734 ( 2.381 3.721 0.000) 4.418 2.771 ( -0.633 -1.419 0.000) 1.554 2.771 ( -0.633 1.419 0.000) 1.554 2.796 ( -0.979 -0.550 0.000) 1.123 2.796 ( -0.979 0.550 0.000) 1.123 2.839 ( -0.806 -0.457 0.000) 0.926 2.839 ( -0.806 0.457 0.000) 0.926 2.895 ( 0.870 -1.458 0.000) 1.698 2.895 ( 0.870 1.458 0.000) 1.698 2.949 ( 0.546 -0.337 0.000) 0.642 2.949 ( 0.546 0.337 0.000) 0.642 2.965 ( 0.269 -2.247 0.000) 2.263 2.965 ( 0.269 2.247 0.000) 2.263 2.998 ( 0.279 -0.747 0.000) 0.798 2.998 ( 0.279 0.747 0.000) 0.798 3.069 ( -0.813 -0.192 0.000) 0.835 3.069 ( -0.813 0.192 0.000) 0.835 3.087 ( -1.150 -0.767 0.000) 1.383 3.087 ( -1.150 0.767 0.000) 1.383 3.169 ( -1.103 -0.412 0.000) 1.177 3.169 ( -1.103 0.412 0.000) 1.177 3.255 ( -1.074 -0.299 0.000) 1.114 3.255 ( -1.074 0.299 0.000) 1.114 3.292 ( -1.023 -0.908 0.000) 1.368 3.292 ( -1.023 0.908 0.000) 1.368 3.381 ( -6.492 -4.286 0.000) 7.779 3.381 ( -6.492 4.286 0.000) 7.779 3.562 ( 0.774 -0.549 0.000) 0.949 3.562 ( 0.774 0.549 0.000) 0.949 3.598 ( 1.685 -0.307 0.000) 1.713 3.598 ( 1.685 0.307 0.000) 1.713 3.616 ( -1.305 -0.868 0.000) 1.567 3.616 ( -1.305 0.868 0.000) 1.567 3.695 ( -1.574 -2.178 0.000) 2.687 3.695 ( -1.574 2.178 0.000) 2.687 4.035 ( 8.185 -4.517 0.000) 9.348 4.035 ( 8.185 4.517 0.000) 9.348 4.265 ( -0.319 -4.398 0.000) 4.410 4.265 ( -0.319 4.398 0.000) 4.410 4.332 ( 0.644 -1.034 0.000) 1.218 4.332 ( 0.644 1.034 0.000) 1.218 4.389 ( -0.661 -0.286 0.000) 0.721 4.389 ( -0.661 0.286 0.000) 0.721 4.499 ( 6.479 -3.683 0.000) 7.453 4.499 ( 6.479 3.683 0.000) 7.453 4.799 ( -4.591 -10.968 0.000) 11.890 4.799 ( -4.591 10.968 0.000) 11.890 5.927 ( 3.819 -0.352 0.000) 3.836 5.927 ( 3.819 0.352 0.000) 3.836 6.041 ( -0.846 -4.997 0.000) 5.068 6.041 ( -0.846 4.997 0.000) 5.068 6.135 ( 2.633 -4.643 0.000) 5.337 6.135 ( 2.633 4.643 0.000) 5.337 6.184 ( 1.206 -4.977 0.000) 5.121 6.184 ( 1.206 4.977 0.000) 5.121 6.358 ( -5.368 -3.819 0.000) 6.587 6.358 ( -5.368 3.819 0.000) 6.587 6.434 ( -7.226 -1.629 0.000) 7.407 6.434 ( -7.226 1.629 0.000) 7.407 6.668 ( -0.472 -1.369 0.000) 1.448 6.668 ( -0.472 1.369 0.000) 1.448 6.745 ( -1.820 -0.723 0.000) 1.958 6.745 ( -1.820 0.723 0.000) 1.958 6.809 ( 2.494 -1.945 0.000) 3.162 6.809 ( 2.494 1.945 0.000) 3.162 6.880 ( -0.223 -1.450 0.000) 1.467 6.880 ( -0.223 1.450 0.000) 1.467 7.039 ( 6.961 -1.187 0.000) 7.061 7.039 ( 6.961 1.187 0.000) 7.061 7.116 ( 4.092 -4.587 0.000) 6.147 7.116 ( 4.092 4.587 0.000) 6.147 7.221 ( -1.401 -3.178 0.000) 3.473 7.221 ( -1.401 3.178 0.000) 3.473 7.285 ( -2.086 -1.537 0.000) 2.591 7.285 ( -2.086 1.537 0.000) 2.591 7.328 ( 0.410 -2.971 0.000) 3.000 7.328 ( 0.410 2.971 0.000) 3.000 7.387 ( -2.230 -0.313 0.000) 2.252 7.387 ( -2.230 0.313 0.000) 2.252 7.846 ( 0.017 -0.251 0.000) 0.252 7.846 ( 0.017 0.251 0.000) 0.252 7.852 ( -0.173 -0.039 0.000) 0.177 7.852 ( -0.173 0.039 0.000) 0.177 8.078 ( 0.012 -0.201 0.000) 0.201 8.078 ( 0.012 0.201 0.000) 0.201 8.082 ( -0.141 -0.035 0.000) 0.146 8.082 ( -0.141 0.035 0.000) 0.146 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 0.000 0.000 0.000) 0.000 0.439 ( 0.000 0.000 0.000) 0.000 0.553 ( 0.000 0.000 0.000) 0.000 0.553 ( 0.000 0.000 0.000) 0.000 0.626 ( -0.000 0.000 0.000) 0.000 0.626 ( 0.000 0.000 0.000) 0.000 0.628 ( -0.000 -0.000 0.000) 0.000 0.628 ( 0.000 -0.000 0.000) 0.000 0.737 ( 0.000 0.000 0.000) 0.000 0.737 ( 0.000 0.000 0.000) 0.000 0.744 ( -0.000 -0.000 0.000) 0.000 0.744 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 0.873 ( -0.000 -0.000 0.000) 0.000 0.873 ( -0.000 0.000 0.000) 0.000 0.881 ( 0.000 -0.000 0.000) 0.000 0.881 ( 0.000 0.000 0.000) 0.000 0.918 ( 0.000 0.000 0.000) 0.000 0.918 ( 0.000 0.000 0.000) 0.000 0.969 ( 0.000 -0.000 0.000) 0.000 0.969 ( 0.000 0.000 0.000) 0.000 0.993 ( 0.000 0.000 0.000) 0.000 0.993 ( 0.000 0.000 0.000) 0.000 1.000 ( -0.000 -0.000 0.000) 0.000 1.000 ( 0.000 0.000 0.000) 0.000 1.034 ( 0.000 0.000 0.000) 0.000 1.034 ( 0.000 -0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.063 ( -0.000 0.000 0.000) 0.000 1.106 ( 0.000 -0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.119 ( -0.000 0.000 0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 -0.000 0.000) 0.000 1.161 ( -0.000 -0.000 0.000) 0.000 1.167 ( -0.000 0.000 0.000) 0.000 1.167 ( -0.000 0.000 0.000) 0.000 1.203 ( 0.000 0.000 0.000) 0.000 1.203 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 -0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 -0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 -0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 -0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.437 ( -0.000 -0.000 0.000) 0.000 1.437 ( -0.000 0.000 0.000) 0.000 1.482 ( -0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.501 ( 0.000 -0.000 0.000) 0.000 1.501 ( 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 1.539 ( 0.000 -0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 -0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.655 ( -0.000 -0.000 0.000) 0.000 1.655 ( -0.000 0.000 0.000) 0.000 1.726 ( 0.000 -0.000 0.000) 0.000 1.726 ( 0.000 -0.000 0.000) 0.000 1.802 ( -0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.802 ( -0.000 -0.000 0.000) 0.000 1.802 ( 0.000 -0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 2.012 ( -0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 -0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.136 ( -0.000 -0.000 0.000) 0.000 2.136 ( -0.000 0.000 0.000) 0.000 2.146 ( 0.000 -0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 -0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 -0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 -0.000 0.000) 0.000 2.272 ( -0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.338 ( 0.000 -0.000 0.000) 0.000 2.338 ( 0.000 0.000 0.000) 0.000 2.339 ( -0.000 -0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 -0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 -0.000 0.000) 0.000 2.499 ( -0.000 0.000 0.000) 0.000 2.534 ( -0.000 0.000 0.000) 0.000 2.534 ( 0.000 0.000 0.000) 0.000 2.765 ( -0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.766 ( -0.000 -0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.934 ( -0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 2.941 ( -0.000 -0.000 0.000) 0.000 2.941 ( 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 2.995 ( 0.000 -0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.069 ( -0.000 0.000 0.000) 0.000 3.069 ( 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 3.180 ( 0.000 0.000 0.000) 0.000 3.305 ( -0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.314 ( -0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.582 ( -0.000 0.000 0.000) 0.000 3.582 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.635 ( 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 4.187 ( 0.000 -0.000 0.000) 0.000 4.187 ( 0.000 0.000 0.000) 0.000 4.198 ( -0.000 -0.000 0.000) 0.000 4.198 ( -0.000 0.000 0.000) 0.000 4.338 ( 0.000 0.000 0.000) 0.000 4.338 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.659 ( -0.000 -0.000 0.000) 0.000 4.659 ( 0.000 -0.000 0.000) 0.000 4.672 ( -0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 6.032 ( 0.000 0.000 0.000) 0.000 6.032 ( 0.000 0.000 0.000) 0.000 6.181 ( 0.000 0.000 0.000) 0.000 6.181 ( 0.000 0.000 0.000) 0.000 6.222 ( -0.000 -0.000 0.000) 0.000 6.222 ( 0.000 0.000 0.000) 0.000 6.271 ( 0.000 -0.000 0.000) 0.000 6.271 ( 0.000 0.000 0.000) 0.000 6.325 ( -0.000 -0.000 0.000) 0.000 6.325 ( -0.000 0.000 0.000) 0.000 6.663 ( 0.000 0.000 0.000) 0.000 6.663 ( 0.000 0.000 0.000) 0.000 6.727 ( 0.000 -0.000 0.000) 0.000 6.727 ( 0.000 0.000 0.000) 0.000 6.836 ( 0.000 0.000 0.000) 0.000 6.836 ( -0.000 0.000 0.000) 0.000 6.877 ( 0.000 0.000 0.000) 0.000 6.877 ( 0.000 0.000 0.000) 0.000 7.148 ( -0.000 0.000 0.000) 0.000 7.148 ( 0.000 0.000 0.000) 0.000 7.170 ( 0.000 -0.000 0.000) 0.000 7.170 ( 0.000 -0.000 0.000) 0.000 7.212 ( -0.000 0.000 0.000) 0.000 7.212 ( 0.000 0.000 0.000) 0.000 7.224 ( -0.000 -0.000 0.000) 0.000 7.224 ( 0.000 0.000 0.000) 0.000 7.337 ( 0.000 0.000 0.000) 0.000 7.337 ( -0.000 0.000 0.000) 0.000 7.351 ( 0.000 -0.000 0.000) 0.000 7.351 ( 0.000 0.000 0.000) 0.000 7.847 ( 0.000 0.000 0.000) 0.000 7.847 ( 0.000 0.000 0.000) 0.000 7.849 ( 0.000 0.000 0.000) 0.000 7.849 ( -0.000 0.000 0.000) 0.000 8.079 ( -0.000 -0.000 0.000) 0.000 8.079 ( 0.000 0.000 0.000) 0.000 8.080 ( 0.000 0.000 0.000) 0.000 8.080 ( -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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 3.959 3.959 3.959) 6.857 0.406 ( 4.603 4.603 4.603) 7.972 0.540 ( -0.240 -0.240 -0.240) 0.416 0.589 ( -2.785 -2.785 -2.785) 4.824 0.614 ( -2.303 -2.303 -2.303) 3.990 0.641 ( -1.851 -1.851 -1.851) 3.206 0.685 ( 0.861 0.861 0.861) 1.491 0.692 ( -4.285 -4.285 -4.285) 7.422 0.692 ( -1.778 -1.778 -1.778) 3.079 0.727 ( 2.343 2.343 2.343) 4.058 0.767 ( -1.459 -1.459 -1.459) 2.527 0.797 ( -0.278 -0.278 -0.278) 0.481 0.798 ( -0.052 -0.052 -0.052) 0.090 0.801 ( -3.180 -3.180 -3.180) 5.508 0.814 ( 0.059 0.059 0.059) 0.102 0.836 ( 1.032 1.032 1.032) 1.787 0.859 ( -1.161 -1.161 -1.161) 2.010 0.864 ( -0.179 -0.179 -0.179) 0.311 0.901 ( 0.266 0.266 0.266) 0.460 0.901 ( 0.819 0.819 0.819) 1.419 0.907 ( 0.453 0.453 0.453) 0.785 0.951 ( -1.390 -1.390 -1.390) 2.407 0.960 ( 0.214 0.214 0.214) 0.371 0.970 ( -1.017 -1.017 -1.017) 1.762 0.984 ( 2.253 2.253 2.253) 3.903 0.988 ( -0.480 -0.480 -0.480) 0.831 0.998 ( 0.632 0.632 0.632) 1.095 1.000 ( 0.229 0.229 0.229) 0.397 1.021 ( 0.422 0.422 0.422) 0.730 1.024 ( 0.335 0.335 0.335) 0.580 1.062 ( -1.183 -1.183 -1.183) 2.049 1.067 ( -0.488 -0.488 -0.488) 0.846 1.087 ( -1.023 -1.023 -1.023) 1.772 1.094 ( 1.317 1.317 1.317) 2.281 1.121 ( 0.997 0.997 0.997) 1.727 1.130 ( 1.325 1.325 1.325) 2.295 1.136 ( 1.501 1.501 1.501) 2.599 1.146 ( -0.685 -0.685 -0.685) 1.186 1.149 ( 0.160 0.160 0.160) 0.278 1.165 ( 0.957 0.957 0.957) 1.657 1.188 ( -0.016 -0.016 -0.016) 0.028 1.196 ( 3.357 3.357 3.357) 5.814 1.204 ( 1.164 1.164 1.164) 2.016 1.224 ( 2.767 2.767 2.767) 4.792 1.232 ( 0.204 0.204 0.204) 0.353 1.244 ( 0.490 0.490 0.490) 0.849 1.248 ( 1.638 1.638 1.638) 2.837 1.294 ( 0.908 0.908 0.908) 1.572 1.295 ( 2.425 2.425 2.425) 4.200 1.344 ( 1.940 1.940 1.940) 3.360 1.345 ( 1.247 1.247 1.247) 2.159 1.353 ( -0.039 -0.039 -0.039) 0.068 1.355 ( 1.555 1.555 1.555) 2.693 1.403 ( -0.964 -0.964 -0.964) 1.669 1.405 ( 1.084 1.084 1.084) 1.877 1.423 ( 1.214 1.214 1.214) 2.103 1.465 ( 0.999 0.999 0.999) 1.730 1.484 ( 1.316 1.316 1.316) 2.279 1.493 ( 0.901 0.901 0.901) 1.561 1.499 ( 2.034 2.034 2.034) 3.523 1.518 ( 0.246 0.246 0.246) 0.426 1.544 ( 0.335 0.335 0.335) 0.579 1.551 ( 1.094 1.094 1.094) 1.894 1.564 ( 0.731 0.731 0.731) 1.267 1.594 ( -0.652 -0.652 -0.652) 1.129 1.605 ( 0.288 0.288 0.288) 0.499 1.626 ( 0.525 0.525 0.525) 0.910 1.626 ( 0.525 0.525 0.525) 0.910 1.647 ( 0.198 0.198 0.198) 0.343 1.676 ( 1.002 1.002 1.002) 1.735 1.730 ( -1.595 -1.595 -1.595) 2.762 1.756 ( -0.829 -0.829 -0.829) 1.436 1.761 ( -0.374 -0.374 -0.374) 0.649 1.798 ( -1.209 -1.209 -1.209) 2.094 1.816 ( 0.621 0.621 0.621) 1.075 1.836 ( -2.037 -2.037 -2.037) 3.528 1.932 ( 2.473 2.473 2.473) 4.284 1.994 ( -1.002 -1.002 -1.002) 1.736 2.009 ( 1.027 1.027 1.027) 1.778 2.012 ( 1.550 1.550 1.550) 2.684 2.058 ( 0.833 0.833 0.833) 1.442 2.072 ( -0.053 -0.053 -0.053) 0.092 2.086 ( 0.249 0.249 0.249) 0.432 2.098 ( 0.631 0.631 0.631) 1.093 2.126 ( -0.036 -0.036 -0.036) 0.062 2.127 ( -0.711 -0.711 -0.711) 1.232 2.152 ( 0.096 0.096 0.096) 0.166 2.171 ( -0.229 -0.229 -0.229) 0.397 2.182 ( 1.074 1.074 1.074) 1.860 2.196 ( -0.281 -0.281 -0.281) 0.487 2.202 ( 0.520 0.520 0.520) 0.900 2.232 ( 0.209 0.209 0.209) 0.361 2.242 ( -0.196 -0.196 -0.196) 0.339 2.256 ( -0.378 -0.378 -0.378) 0.655 2.259 ( -0.186 -0.186 -0.186) 0.323 2.264 ( -0.618 -0.618 -0.618) 1.071 2.273 ( -0.232 -0.232 -0.232) 0.403 2.278 ( -0.334 -0.334 -0.334) 0.579 2.287 ( 0.085 0.085 0.085) 0.147 2.290 ( -0.555 -0.555 -0.555) 0.961 2.300 ( -0.246 -0.246 -0.246) 0.426 2.340 ( -0.089 -0.089 -0.089) 0.154 2.368 ( -0.000 -0.000 -0.000) 0.000 2.375 ( 0.412 0.412 0.412) 0.714 2.397 ( 0.536 0.536 0.536) 0.928 2.411 ( -0.032 -0.032 -0.032) 0.056 2.412 ( -0.309 -0.309 -0.309) 0.535 2.415 ( -0.283 -0.283 -0.283) 0.491 2.430 ( 0.906 0.906 0.906) 1.569 2.459 ( 0.609 0.609 0.609) 1.056 2.470 ( -0.408 -0.408 -0.408) 0.706 2.476 ( -1.079 -1.079 -1.079) 1.869 2.504 ( -1.191 -1.191 -1.191) 2.063 2.577 ( -1.986 -1.986 -1.986) 3.439 2.594 ( -0.882 -0.882 -0.882) 1.527 2.621 ( -1.228 -1.228 -1.228) 2.126 2.734 ( -0.276 -0.276 -0.276) 0.478 2.748 ( -0.337 -0.337 -0.337) 0.584 2.787 ( -0.585 -0.585 -0.585) 1.013 2.789 ( -0.341 -0.341 -0.341) 0.591 2.805 ( -0.445 -0.445 -0.445) 0.771 2.814 ( -1.563 -1.563 -1.563) 2.707 2.848 ( -2.120 -2.120 -2.120) 3.672 2.852 ( -1.055 -1.055 -1.055) 1.827 2.874 ( -0.204 -0.204 -0.204) 0.353 2.900 ( -1.627 -1.627 -1.627) 2.817 2.934 ( 0.351 0.351 0.351) 0.608 2.944 ( 0.172 0.172 0.172) 0.298 2.947 ( -0.171 -0.171 -0.171) 0.296 2.974 ( 0.307 0.307 0.307) 0.532 3.016 ( 0.233 0.233 0.233) 0.404 3.017 ( -0.145 -0.145 -0.145) 0.250 3.035 ( -1.743 -1.743 -1.743) 3.019 3.055 ( -0.964 -0.964 -0.964) 1.669 3.060 ( -1.267 -1.267 -1.267) 2.195 3.088 ( -0.857 -0.857 -0.857) 1.484 3.163 ( -1.053 -1.053 -1.053) 1.824 3.172 ( -0.813 -0.813 -0.813) 1.408 3.222 ( -3.513 -3.513 -3.513) 6.085 3.253 ( 0.024 0.024 0.024) 0.042 3.283 ( 0.885 0.885 0.885) 1.533 3.319 ( -1.618 -1.618 -1.618) 2.802 3.319 ( -1.301 -1.301 -1.301) 2.254 3.425 ( -8.360 -8.360 -8.360) 14.479 3.552 ( 0.991 0.991 0.991) 1.717 3.557 ( 0.558 0.558 0.558) 0.966 3.598 ( -0.220 -0.220 -0.220) 0.382 3.601 ( 0.003 0.003 0.003) 0.005 3.610 ( 0.950 0.950 0.950) 1.645 3.643 ( -0.766 -0.766 -0.766) 1.327 3.650 ( -0.387 -0.387 -0.387) 0.671 3.726 ( -1.835 -1.835 -1.835) 3.179 4.009 ( 7.652 7.652 7.652) 13.254 4.172 ( 4.728 4.728 4.728) 8.188 4.179 ( 4.443 4.443 4.443) 7.696 4.297 ( 2.701 2.701 2.701) 4.679 4.319 ( 1.242 1.242 1.242) 2.151 4.347 ( -0.143 -0.143 -0.143) 0.248 4.386 ( 0.038 0.038 0.038) 0.065 4.392 ( -0.388 -0.388 -0.388) 0.672 4.525 ( 1.076 1.076 1.076) 1.864 4.556 ( 1.561 1.561 1.561) 2.703 4.573 ( 1.454 1.454 1.454) 2.518 4.922 ( -6.005 -6.005 -6.005) 10.401 5.927 ( 1.803 1.803 1.803) 3.122 5.968 ( 2.465 2.465 2.465) 4.270 5.986 ( 2.383 2.383 2.383) 4.127 5.997 ( 2.605 2.605 2.605) 4.512 6.041 ( 4.687 4.687 4.687) 8.117 6.199 ( -2.649 -2.649 -2.649) 4.587 6.212 ( -2.315 -2.315 -2.315) 4.010 6.296 ( -3.949 -3.949 -3.949) 6.839 6.368 ( -3.296 -3.296 -3.296) 5.709 6.369 ( -0.660 -0.660 -0.660) 1.143 6.451 ( -3.640 -3.640 -3.640) 6.305 6.486 ( -1.242 -1.242 -1.242) 2.152 6.526 ( -3.276 -3.276 -3.276) 5.674 6.602 ( -3.717 -3.717 -3.717) 6.437 6.662 ( -3.680 -3.680 -3.680) 6.375 6.709 ( -3.934 -3.934 -3.934) 6.814 6.847 ( 4.050 4.050 4.050) 7.015 6.889 ( 3.580 3.580 3.580) 6.202 6.932 ( 3.661 3.661 3.661) 6.342 7.004 ( 3.046 3.046 3.046) 5.276 7.020 ( 3.175 3.175 3.175) 5.499 7.026 ( 1.639 1.639 1.639) 2.838 7.093 ( 3.043 3.043 3.043) 5.270 7.095 ( 2.699 2.699 2.699) 4.675 7.181 ( 0.123 0.123 0.123) 0.214 7.206 ( 0.636 0.636 0.636) 1.102 7.233 ( 0.724 0.724 0.724) 1.254 7.342 ( -2.092 -2.092 -2.092) 3.624 7.347 ( -1.590 -1.590 -1.590) 2.754 7.356 ( -1.483 -1.483 -1.483) 2.568 7.366 ( -1.438 -1.438 -1.438) 2.491 7.375 ( -1.262 -1.262 -1.262) 2.187 7.843 ( 0.072 0.072 0.072) 0.125 7.850 ( -0.130 -0.130 -0.130) 0.225 7.851 ( -0.127 -0.127 -0.127) 0.221 7.851 ( -0.125 -0.125 -0.125) 0.217 8.076 ( 0.051 0.051 0.051) 0.088 8.082 ( -0.104 -0.104 -0.104) 0.181 8.082 ( -0.104 -0.104 -0.104) 0.180 8.082 ( -0.102 -0.102 -0.102) 0.176 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -3.150 0.507 0.488) 3.227 0.472 ( 3.150 0.507 0.488) 3.227 0.517 ( -3.543 0.356 -0.717) 3.632 0.517 ( 3.543 0.356 -0.717) 3.632 0.584 ( -0.554 -3.113 -2.745) 4.187 0.584 ( 0.554 -3.113 -2.745) 4.187 0.653 ( -0.745 -5.169 -3.504) 6.289 0.653 ( 0.745 -5.169 -3.504) 6.289 0.720 ( -1.411 0.118 -1.706) 2.218 0.720 ( 1.411 0.118 -1.706) 2.218 0.755 ( -0.913 -2.081 0.155) 2.278 0.755 ( 0.913 -2.081 0.155) 2.278 0.788 ( -0.320 1.076 0.046) 1.124 0.788 ( 0.320 1.076 0.046) 1.124 0.829 ( -1.333 1.068 0.813) 1.892 0.829 ( 1.333 1.068 0.813) 1.892 0.879 ( -1.016 0.415 0.358) 1.154 0.879 ( 1.016 0.415 0.358) 1.154 0.902 ( -0.670 0.088 -0.476) 0.827 0.902 ( 0.670 0.088 -0.476) 0.827 0.919 ( -1.124 -0.596 -0.108) 1.277 0.919 ( 1.124 -0.596 -0.108) 1.277 0.961 ( -0.889 -0.822 -0.768) 1.434 0.961 ( 0.889 -0.822 -0.768) 1.434 0.995 ( -0.668 1.642 1.041) 2.056 0.995 ( 0.668 1.642 1.041) 2.056 1.008 ( -0.815 -0.244 0.786) 1.159 1.008 ( 0.815 -0.244 0.786) 1.159 1.033 ( -0.777 0.271 -0.761) 1.121 1.033 ( 0.777 0.271 -0.761) 1.121 1.053 ( -0.929 -0.325 0.099) 0.989 1.053 ( 0.929 -0.325 0.099) 0.989 1.092 ( -2.037 0.073 -0.006) 2.038 1.092 ( 2.037 0.073 -0.006) 2.038 1.122 ( -0.704 0.088 1.157) 1.357 1.122 ( 0.704 0.088 1.157) 1.357 1.150 ( -0.973 0.443 -0.018) 1.069 1.150 ( 0.973 0.443 -0.018) 1.069 1.186 ( -0.985 0.653 0.093) 1.185 1.186 ( 0.985 0.653 0.093) 1.185 1.203 ( -2.051 0.794 1.037) 2.431 1.203 ( 2.051 0.794 1.037) 2.431 1.216 ( -1.722 0.683 1.294) 2.260 1.216 ( 1.722 0.683 1.294) 2.260 1.275 ( -0.864 1.701 1.169) 2.237 1.275 ( 0.864 1.701 1.169) 2.237 1.298 ( -1.810 2.677 2.575) 4.131 1.298 ( 1.810 2.677 2.575) 4.131 1.332 ( -1.874 1.501 2.471) 3.445 1.332 ( 1.874 1.501 2.471) 3.445 1.353 ( -1.487 1.361 0.296) 2.038 1.353 ( 1.487 1.361 0.296) 2.038 1.406 ( -0.807 1.437 1.484) 2.218 1.406 ( 0.807 1.437 1.484) 2.218 1.437 ( -1.739 0.534 0.440) 1.871 1.437 ( 1.739 0.534 0.440) 1.871 1.468 ( -1.459 1.323 1.005) 2.211 1.468 ( 1.459 1.323 1.005) 2.211 1.501 ( -1.242 0.167 0.728) 1.450 1.501 ( 1.242 0.167 0.728) 1.450 1.555 ( -1.183 1.406 2.643) 3.219 1.555 ( 1.183 1.406 2.643) 3.219 1.578 ( -1.211 1.595 0.275) 2.021 1.578 ( 1.211 1.595 0.275) 2.021 1.599 ( -2.121 0.850 0.517) 2.342 1.599 ( 2.121 0.850 0.517) 2.342 1.636 ( -2.580 0.032 -0.380) 2.608 1.636 ( 2.580 0.032 -0.380) 2.608 1.659 ( -2.043 -0.471 0.010) 2.097 1.659 ( 2.043 -0.471 0.010) 2.097 1.725 ( -1.703 -1.496 -1.335) 2.631 1.725 ( 1.703 -1.496 -1.335) 2.631 1.768 ( -2.056 -1.854 -1.410) 3.107 1.768 ( 2.056 -1.854 -1.410) 3.107 1.816 ( -0.963 -0.080 -0.694) 1.189 1.816 ( 0.963 -0.080 -0.694) 1.189 1.968 ( -2.209 0.787 1.877) 3.004 1.968 ( 2.209 0.787 1.877) 3.004 2.038 ( -1.073 1.406 1.907) 2.601 2.038 ( 1.073 1.406 1.907) 2.601 2.075 ( -1.643 1.680 -0.750) 2.467 2.075 ( 1.643 1.680 -0.750) 2.467 2.091 ( -1.631 0.006 0.319) 1.662 2.091 ( 1.631 0.006 0.319) 1.662 2.122 ( -2.290 0.270 1.015) 2.519 2.122 ( 2.290 0.270 1.015) 2.519 2.156 ( -0.974 0.843 -0.238) 1.310 2.156 ( 0.974 0.843 -0.238) 1.310 2.195 ( -1.079 0.387 0.864) 1.435 2.195 ( 1.079 0.387 0.864) 1.435 2.222 ( -0.513 0.693 -0.034) 0.863 2.222 ( 0.513 0.693 -0.034) 0.863 2.238 ( -0.719 -0.301 0.554) 0.957 2.238 ( 0.719 -0.301 0.554) 0.957 2.254 ( -0.942 -0.184 -0.082) 0.963 2.254 ( 0.942 -0.184 -0.082) 0.963 2.276 ( -0.781 0.989 -0.005) 1.260 2.276 ( 0.781 0.989 -0.005) 1.260 2.291 ( -0.601 -0.639 0.600) 1.063 2.291 ( 0.601 -0.639 0.600) 1.063 2.303 ( -1.149 0.612 -0.108) 1.306 2.303 ( 1.149 0.612 -0.108) 1.306 2.371 ( -0.968 -0.234 -0.400) 1.073 2.371 ( 0.968 -0.234 -0.400) 1.073 2.402 ( -0.418 0.563 0.021) 0.701 2.402 ( 0.418 0.563 0.021) 0.701 2.418 ( -0.597 -0.666 0.077) 0.898 2.418 ( 0.597 -0.666 0.077) 0.898 2.439 ( -1.484 -0.668 0.131) 1.633 2.439 ( 1.484 -0.668 0.131) 1.633 2.474 ( -1.026 -0.725 -0.287) 1.288 2.474 ( 1.026 -0.725 -0.287) 1.288 2.511 ( -1.933 -0.442 -1.081) 2.258 2.511 ( 1.933 -0.442 -1.081) 2.258 2.649 ( -6.473 -4.700 1.625) 8.163 2.649 ( 6.473 -4.700 1.625) 8.163 2.698 ( -4.690 0.506 -4.610) 6.596 2.698 ( 4.690 0.506 -4.610) 6.596 2.775 ( -0.681 -0.394 -0.790) 1.115 2.775 ( 0.681 -0.394 -0.790) 1.115 2.786 ( -0.521 -0.336 -1.057) 1.225 2.786 ( 0.521 -0.336 -1.057) 1.225 2.835 ( -0.764 -1.037 -0.771) 1.501 2.835 ( 0.764 -1.037 -0.771) 1.501 2.883 ( -0.940 -0.023 -1.072) 1.426 2.883 ( 0.940 -0.023 -1.072) 1.426 2.944 ( -0.283 -0.110 -0.124) 0.328 2.944 ( 0.283 -0.110 -0.124) 0.328 2.965 ( -1.814 -0.063 0.272) 1.836 2.965 ( 1.814 -0.063 0.272) 1.836 3.013 ( -0.902 0.103 -0.545) 1.059 3.013 ( 0.902 0.103 -0.545) 1.059 3.036 ( -0.620 -1.962 -1.288) 2.427 3.036 ( 0.620 -1.962 -1.288) 2.427 3.068 ( -0.984 -1.785 -1.637) 2.614 3.068 ( 0.984 -1.785 -1.637) 2.614 3.154 ( -0.589 -1.339 -1.187) 1.883 3.154 ( 0.589 -1.339 -1.187) 1.883 3.207 ( -2.664 -4.819 -4.504) 7.114 3.207 ( 2.664 -4.819 -4.504) 7.114 3.294 ( -0.568 0.386 -0.071) 0.690 3.294 ( 0.568 0.386 -0.071) 0.690 3.325 ( -1.859 -2.165 -1.659) 3.301 3.325 ( 1.859 -2.165 -1.659) 3.301 3.568 ( -0.121 0.528 0.285) 0.612 3.568 ( 0.121 0.528 0.285) 0.612 3.592 ( -0.497 -0.422 0.389) 0.759 3.592 ( 0.497 -0.422 0.389) 0.759 3.625 ( -0.855 0.743 -0.156) 1.143 3.625 ( 0.855 0.743 -0.156) 1.143 3.679 ( -2.433 -1.354 -1.013) 2.962 3.679 ( 2.433 -1.354 -1.013) 2.962 4.142 ( -4.731 8.069 7.268) 11.845 4.142 ( 4.731 8.069 7.268) 11.845 4.303 ( -3.285 1.711 2.622) 4.538 4.303 ( 3.285 1.711 2.622) 4.538 4.342 ( -0.374 0.844 0.898) 1.288 4.342 ( 0.374 0.844 0.898) 1.288 4.388 ( -0.341 -0.177 0.212) 0.439 4.388 ( 0.341 -0.177 0.212) 0.439 4.517 ( -1.886 2.920 2.163) 4.094 4.517 ( 1.886 2.920 2.163) 4.094 4.754 ( -10.061 -4.388 -4.287) 11.784 4.754 ( 10.061 -4.388 -4.287) 11.784 5.962 ( -1.285 2.954 3.168) 4.518 5.962 ( 1.285 2.954 3.168) 4.518 6.053 ( -2.942 0.730 0.311) 3.047 6.053 ( 2.942 0.730 0.311) 3.047 6.150 ( -2.284 1.683 1.678) 3.297 6.150 ( 2.284 1.683 1.678) 3.297 6.195 ( -3.700 1.439 1.331) 4.187 6.195 ( 3.700 1.439 1.331) 4.187 6.303 ( -0.689 -3.948 -2.092) 4.521 6.303 ( 0.689 -3.948 -2.092) 4.521 6.454 ( -1.751 -0.978 -6.305) 6.616 6.454 ( 1.751 -0.978 -6.305) 6.616 6.533 ( -2.826 -6.913 -2.347) 7.828 6.533 ( 2.826 -6.913 -2.347) 7.828 6.649 ( -1.735 -5.260 -5.960) 8.137 6.649 ( 1.735 -5.260 -5.960) 8.137 6.901 ( -1.305 5.452 5.911) 8.147 6.901 ( 1.305 5.452 5.911) 8.147 7.002 ( -2.324 4.323 3.021) 5.764 7.002 ( 2.324 4.323 3.021) 5.764 7.055 ( -1.053 3.644 4.154) 5.626 7.055 ( 1.053 3.644 4.154) 5.626 7.133 ( -3.166 1.824 2.491) 4.422 7.133 ( 3.166 1.824 2.491) 4.422 7.218 ( -4.100 -0.357 -1.172) 4.279 7.218 ( 4.100 -0.357 -1.172) 4.279 7.275 ( -2.986 -1.724 -1.614) 3.807 7.275 ( 2.986 -1.724 -1.614) 3.807 7.311 ( -1.437 -0.882 -0.308) 1.714 7.311 ( 1.437 -0.882 -0.308) 1.714 7.364 ( -0.162 -2.085 -2.362) 3.155 7.364 ( 0.162 -2.085 -2.362) 3.155 7.846 ( -0.204 -0.010 -0.008) 0.205 7.846 ( 0.204 -0.010 -0.008) 0.205 7.850 ( -0.016 -0.146 -0.148) 0.209 7.850 ( 0.016 -0.146 -0.148) 0.209 8.078 ( -0.164 -0.012 -0.009) 0.165 8.078 ( 0.164 -0.012 -0.009) 0.165 8.081 ( -0.005 -0.119 -0.121) 0.170 8.081 ( 0.005 -0.119 -0.121) 0.170 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 0.000 0.000 1.110) 1.110 0.453 ( 0.000 0.000 1.110) 1.110 0.522 ( 0.000 0.000 -2.989) 2.989 0.522 ( 0.000 0.000 -2.989) 2.989 0.565 ( 0.000 -0.000 -5.886) 5.886 0.565 ( 0.000 0.000 -5.886) 5.886 0.579 ( 0.000 -0.000 -4.802) 4.802 0.579 ( 0.000 0.000 -4.802) 4.802 0.699 ( 0.000 0.000 -1.576) 1.576 0.699 ( 0.000 0.000 -1.576) 1.576 0.740 ( 0.000 0.000 -1.980) 1.980 0.740 ( 0.000 0.000 -1.980) 1.980 0.811 ( 0.000 0.000 4.168) 4.168 0.811 ( 0.000 0.000 4.168) 4.168 0.846 ( 0.000 0.000 2.986) 2.986 0.846 ( 0.000 0.000 2.986) 2.986 0.884 ( 0.000 -0.000 0.504) 0.504 0.884 ( -0.000 0.000 0.504) 0.504 0.891 ( 0.000 -0.000 0.334) 0.334 0.891 ( 0.000 0.000 0.334) 0.334 0.923 ( 0.000 0.000 -0.290) 0.290 0.923 ( 0.000 0.000 -0.290) 0.290 0.945 ( 0.000 0.000 -1.566) 1.566 0.945 ( 0.000 0.000 -1.566) 1.566 1.006 ( 0.000 0.000 0.675) 0.675 1.006 ( 0.000 0.000 0.675) 0.675 1.010 ( -0.000 -0.000 0.405) 0.405 1.010 ( 0.000 0.000 0.405) 0.405 1.041 ( 0.000 0.000 -0.037) 0.037 1.041 ( 0.000 0.000 -0.037) 0.037 1.053 ( -0.000 -0.000 -1.024) 1.024 1.053 ( -0.000 0.000 -1.024) 1.024 1.094 ( 0.000 0.000 0.709) 0.709 1.094 ( 0.000 0.000 0.709) 0.709 1.122 ( 0.000 0.000 -0.349) 0.349 1.122 ( 0.000 0.000 -0.349) 0.349 1.158 ( 0.000 0.000 0.376) 0.376 1.158 ( 0.000 0.000 0.376) 0.376 1.189 ( 0.000 0.000 0.962) 0.962 1.189 ( 0.000 0.000 0.962) 0.962 1.207 ( 0.000 0.000 -0.243) 0.243 1.207 ( 0.000 0.000 -0.243) 0.243 1.219 ( 0.000 0.000 -0.887) 0.887 1.219 ( 0.000 0.000 -0.887) 0.887 1.308 ( 0.000 0.000 3.421) 3.421 1.308 ( 0.000 0.000 3.421) 3.421 1.328 ( -0.000 0.000 3.893) 3.893 1.328 ( 0.000 0.000 3.893) 3.893 1.366 ( 0.000 -0.000 2.047) 2.047 1.366 ( 0.000 0.000 2.047) 2.047 1.370 ( 0.000 -0.000 1.481) 1.481 1.370 ( -0.000 0.000 1.481) 1.481 1.429 ( -0.000 -0.000 -0.803) 0.803 1.429 ( 0.000 0.000 -0.803) 0.803 1.432 ( -0.000 -0.000 -0.655) 0.655 1.432 ( 0.000 0.000 -0.655) 0.655 1.493 ( 0.000 -0.000 1.056) 1.056 1.493 ( 0.000 0.000 1.056) 1.056 1.496 ( -0.000 -0.000 0.503) 0.503 1.496 ( -0.000 0.000 0.503) 0.503 1.578 ( -0.000 0.000 2.102) 2.102 1.578 ( 0.000 0.000 2.102) 2.102 1.593 ( 0.000 0.000 3.137) 3.137 1.593 ( 0.000 0.000 3.137) 3.137 1.616 ( 0.000 0.000 0.400) 0.400 1.616 ( 0.000 0.000 0.400) 0.400 1.641 ( 0.000 0.000 0.609) 0.609 1.641 ( 0.000 0.000 0.609) 0.609 1.662 ( 0.000 0.000 0.754) 0.754 1.662 ( 0.000 0.000 0.754) 0.754 1.683 ( 0.000 -0.000 -3.498) 3.498 1.683 ( 0.000 0.000 -3.498) 3.498 1.770 ( 0.000 0.000 -2.447) 2.447 1.770 ( 0.000 0.000 -2.447) 2.447 1.790 ( -0.000 -0.000 -1.332) 1.332 1.790 ( 0.000 0.000 -1.332) 1.332 2.003 ( -0.000 0.000 3.170) 3.170 2.003 ( 0.000 0.000 3.170) 3.170 2.039 ( 0.000 -0.000 2.014) 2.014 2.039 ( 0.000 0.000 2.014) 2.014 2.071 ( 0.000 0.000 1.849) 1.849 2.071 ( 0.000 0.000 1.849) 1.849 2.108 ( 0.000 0.000 -0.270) 0.270 2.108 ( 0.000 0.000 -0.270) 0.270 2.140 ( -0.000 -0.000 0.145) 0.145 2.140 ( 0.000 -0.000 0.145) 0.145 2.146 ( 0.000 0.000 -0.183) 0.183 2.146 ( 0.000 0.000 -0.183) 0.183 2.204 ( 0.000 -0.000 0.661) 0.661 2.204 ( 0.000 0.000 0.661) 0.661 2.219 ( 0.000 -0.000 0.294) 0.294 2.219 ( 0.000 0.000 0.294) 0.294 2.242 ( 0.000 0.000 0.211) 0.211 2.242 ( 0.000 0.000 0.211) 0.211 2.259 ( 0.000 0.000 -0.391) 0.391 2.259 ( 0.000 0.000 -0.391) 0.391 2.279 ( 0.000 0.000 0.138) 0.138 2.279 ( 0.000 0.000 0.138) 0.138 2.288 ( -0.000 0.000 -0.413) 0.413 2.288 ( 0.000 0.000 -0.413) 0.413 2.337 ( 0.000 -0.000 0.380) 0.380 2.337 ( 0.000 0.000 0.380) 0.380 2.354 ( 0.000 -0.000 1.618) 1.618 2.354 ( 0.000 0.000 1.618) 1.618 2.407 ( 0.000 0.000 1.201) 1.201 2.407 ( 0.000 0.000 1.201) 1.201 2.417 ( 0.000 0.000 0.234) 0.234 2.417 ( 0.000 0.000 0.234) 0.234 2.452 ( 0.000 0.000 0.053) 0.053 2.452 ( 0.000 0.000 0.053) 0.053 2.457 ( -0.000 -0.000 -0.750) 0.750 2.457 ( 0.000 0.000 -0.750) 0.750 2.520 ( 0.000 -0.000 -0.921) 0.921 2.520 ( 0.000 0.000 -0.921) 0.921 2.527 ( -0.000 -0.000 2.886) 2.886 2.527 ( -0.000 0.000 2.886) 2.886 2.748 ( -0.000 0.000 -2.173) 2.173 2.748 ( 0.000 0.000 -2.173) 2.173 2.756 ( -0.000 -0.000 -1.064) 1.064 2.756 ( 0.000 0.000 -1.064) 1.064 2.796 ( 0.000 0.000 -1.663) 1.663 2.796 ( -0.000 0.000 -1.663) 1.663 2.801 ( -0.000 -0.000 -4.915) 4.915 2.801 ( 0.000 0.000 -4.915) 4.915 2.890 ( 0.000 0.000 -1.655) 1.655 2.890 ( 0.000 0.000 -1.655) 1.655 2.928 ( 0.000 -0.000 -1.797) 1.797 2.928 ( 0.000 0.000 -1.797) 1.797 2.972 ( 0.000 0.000 -3.316) 3.316 2.972 ( 0.000 0.000 -3.316) 3.316 2.975 ( 0.000 -0.000 -0.568) 0.568 2.975 ( -0.000 0.000 -0.568) 0.568 3.033 ( -0.000 0.000 -0.142) 0.142 3.033 ( 0.000 0.000 -0.142) 0.142 3.051 ( 0.000 0.000 -1.017) 1.017 3.051 ( 0.000 0.000 -1.017) 1.017 3.137 ( 0.000 -0.000 -2.053) 2.053 3.137 ( 0.000 0.000 -2.053) 2.053 3.148 ( 0.000 0.000 -1.739) 1.739 3.148 ( 0.000 0.000 -1.739) 1.739 3.303 ( -0.000 -0.000 -0.303) 0.303 3.303 ( 0.000 0.000 -0.303) 0.303 3.307 ( 0.000 0.000 -0.016) 0.016 3.307 ( 0.000 0.000 -0.016) 0.016 3.578 ( 0.000 -0.000 -0.208) 0.208 3.578 ( 0.000 0.000 -0.208) 0.208 3.584 ( 0.000 0.000 -0.265) 0.265 3.584 ( 0.000 0.000 -0.265) 0.265 3.639 ( -0.000 -0.000 0.325) 0.325 3.639 ( 0.000 0.000 0.325) 0.325 3.657 ( 0.000 0.000 -0.460) 0.460 3.657 ( 0.000 0.000 -0.460) 0.460 4.279 ( -0.000 -0.000 7.089) 7.089 4.279 ( 0.000 -0.000 7.089) 7.089 4.281 ( -0.000 0.000 6.258) 6.258 4.281 ( 0.000 0.000 6.258) 6.258 4.347 ( 0.000 0.000 1.095) 1.095 4.347 ( 0.000 0.000 1.095) 1.095 4.380 ( 0.000 0.000 0.437) 0.437 4.380 ( 0.000 0.000 0.437) 0.437 4.628 ( -0.000 -0.000 -2.962) 2.962 4.628 ( 0.000 -0.000 -2.962) 2.962 4.637 ( -0.000 0.000 -3.307) 3.307 4.637 ( 0.000 0.000 -3.307) 3.307 6.006 ( 0.000 0.000 2.212) 2.212 6.006 ( 0.000 0.000 2.212) 2.212 6.057 ( 0.000 0.000 1.713) 1.713 6.057 ( 0.000 0.000 1.713) 1.713 6.179 ( 0.000 0.000 0.170) 0.170 6.179 ( 0.000 0.000 0.170) 0.170 6.230 ( 0.000 0.000 0.090) 0.090 6.230 ( 0.000 0.000 0.090) 0.090 6.281 ( 0.000 -0.000 1.675) 1.675 6.281 ( 0.000 0.000 1.675) 1.675 6.332 ( -0.000 -0.000 0.901) 0.901 6.332 ( 0.000 0.000 0.901) 0.901 6.530 ( 0.000 0.000 -8.406) 8.406 6.530 ( 0.000 0.000 -8.406) 8.406 6.576 ( -0.000 -0.000 -9.488) 9.488 6.576 ( 0.000 0.000 -9.488) 9.488 6.968 ( -0.000 0.000 8.301) 8.301 6.968 ( 0.000 0.000 8.301) 8.301 7.009 ( 0.000 0.000 7.708) 7.708 7.009 ( 0.000 0.000 7.708) 7.708 7.152 ( -0.000 0.000 0.437) 0.437 7.152 ( 0.000 0.000 0.437) 0.437 7.171 ( 0.000 -0.000 0.110) 0.110 7.171 ( 0.000 0.000 0.110) 0.110 7.209 ( -0.000 0.000 -0.514) 0.514 7.209 ( 0.000 0.000 -0.514) 0.514 7.218 ( -0.000 -0.000 -0.731) 0.731 7.218 ( 0.000 -0.000 -0.731) 0.731 7.313 ( 0.000 0.000 -2.071) 2.071 7.313 ( -0.000 0.000 -2.071) 2.071 7.327 ( 0.000 -0.000 -2.237) 2.237 7.327 ( 0.000 0.000 -2.237) 2.237 7.847 ( -0.000 0.000 -0.056) 0.056 7.847 ( 0.000 0.000 -0.056) 0.056 7.847 ( 0.000 0.000 -0.100) 0.100 7.847 ( 0.000 0.000 -0.100) 0.100 8.078 ( -0.000 -0.000 -0.059) 0.059 8.078 ( 0.000 0.000 -0.059) 0.059 8.079 ( 0.000 0.000 -0.073) 0.073 8.079 ( 0.000 0.000 -0.073) 0.073 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( -0.111 -0.111 -0.111) 0.192 0.477 ( -0.111 -0.111 -0.111) 0.192 0.477 ( 0.111 0.111 0.111) 0.192 0.477 ( 0.111 0.111 0.111) 0.192 0.494 ( -1.151 -1.151 -1.151) 1.994 0.494 ( -1.151 -1.151 -1.151) 1.994 0.494 ( 1.151 1.151 1.151) 1.994 0.494 ( 1.151 1.151 1.151) 1.994 0.701 ( -0.709 -0.709 -0.709) 1.229 0.701 ( -0.709 -0.709 -0.709) 1.229 0.701 ( 0.709 0.709 0.709) 1.229 0.701 ( 0.709 0.709 0.709) 1.229 0.884 ( -0.630 -0.630 -0.630) 1.090 0.884 ( -0.630 -0.630 -0.630) 1.090 0.884 ( 0.630 0.630 0.630) 1.090 0.884 ( 0.630 0.630 0.630) 1.090 0.896 ( -0.403 -0.403 -0.403) 0.698 0.896 ( -0.403 -0.403 -0.403) 0.698 0.896 ( 0.403 0.403 0.403) 0.698 0.896 ( 0.403 0.403 0.403) 0.698 0.910 ( -0.797 -0.797 -0.797) 1.380 0.910 ( -0.797 -0.797 -0.797) 1.380 0.910 ( 0.797 0.797 0.797) 1.380 0.910 ( 0.797 0.797 0.797) 1.380 1.018 ( -0.239 -0.239 -0.239) 0.414 1.018 ( -0.239 -0.239 -0.239) 0.414 1.018 ( 0.239 0.239 0.239) 0.414 1.018 ( 0.239 0.239 0.239) 0.414 1.032 ( -0.373 -0.373 -0.373) 0.647 1.032 ( -0.373 -0.373 -0.373) 0.647 1.032 ( 0.373 0.373 0.373) 0.647 1.032 ( 0.373 0.373 0.373) 0.647 1.110 ( -0.380 -0.380 -0.380) 0.659 1.110 ( -0.380 -0.380 -0.380) 0.659 1.110 ( 0.380 0.380 0.380) 0.659 1.110 ( 0.380 0.380 0.380) 0.659 1.191 ( -0.417 -0.417 -0.417) 0.723 1.191 ( -0.417 -0.417 -0.417) 0.723 1.191 ( 0.417 0.417 0.417) 0.723 1.191 ( 0.417 0.417 0.417) 0.723 1.199 ( -0.376 -0.376 -0.376) 0.651 1.199 ( -0.376 -0.376 -0.376) 0.651 1.199 ( 0.376 0.376 0.376) 0.651 1.199 ( 0.376 0.376 0.376) 0.651 1.377 ( -0.210 -0.210 -0.210) 0.364 1.377 ( -0.210 -0.210 -0.210) 0.364 1.377 ( 0.210 0.210 0.210) 0.364 1.377 ( 0.210 0.210 0.210) 0.364 1.388 ( -0.585 -0.585 -0.585) 1.013 1.388 ( -0.585 -0.585 -0.585) 1.013 1.388 ( 0.585 0.585 0.585) 1.013 1.388 ( 0.585 0.585 0.585) 1.013 1.418 ( -0.102 -0.102 -0.102) 0.177 1.418 ( -0.102 -0.102 -0.102) 0.177 1.418 ( 0.102 0.102 0.102) 0.177 1.418 ( 0.102 0.102 0.102) 0.177 1.507 ( -0.104 -0.104 -0.104) 0.180 1.507 ( -0.104 -0.104 -0.104) 0.180 1.507 ( 0.104 0.104 0.104) 0.180 1.507 ( 0.104 0.104 0.104) 0.180 1.603 ( -1.227 -1.227 -1.227) 2.126 1.603 ( -1.227 -1.227 -1.227) 2.126 1.603 ( 1.227 1.227 1.227) 2.126 1.603 ( 1.227 1.227 1.227) 2.126 1.630 ( -0.130 -0.130 -0.130) 0.224 1.630 ( -0.130 -0.130 -0.130) 0.224 1.630 ( 0.130 0.130 0.130) 0.224 1.630 ( 0.130 0.130 0.130) 0.224 1.682 ( -0.618 -0.618 -0.618) 1.070 1.682 ( -0.618 -0.618 -0.618) 1.070 1.682 ( 0.618 0.618 0.618) 1.070 1.682 ( 0.618 0.618 0.618) 1.070 1.746 ( -1.012 -1.012 -1.012) 1.753 1.746 ( -1.012 -1.012 -1.012) 1.753 1.746 ( 1.012 1.012 1.012) 1.753 1.746 ( 1.012 1.012 1.012) 1.753 2.052 ( -0.692 -0.692 -0.692) 1.199 2.052 ( -0.692 -0.692 -0.692) 1.199 2.052 ( 0.692 0.692 0.692) 1.199 2.052 ( 0.692 0.692 0.692) 1.199 2.110 ( -0.382 -0.382 -0.382) 0.662 2.110 ( -0.382 -0.382 -0.382) 0.662 2.110 ( 0.382 0.382 0.382) 0.662 2.110 ( 0.382 0.382 0.382) 0.662 2.131 ( -0.214 -0.214 -0.214) 0.370 2.131 ( -0.214 -0.214 -0.214) 0.370 2.131 ( 0.214 0.214 0.214) 0.370 2.131 ( 0.214 0.214 0.214) 0.370 2.213 ( -0.139 -0.139 -0.139) 0.241 2.213 ( -0.139 -0.139 -0.139) 0.241 2.213 ( 0.139 0.139 0.139) 0.241 2.213 ( 0.139 0.139 0.139) 0.241 2.254 ( -0.313 -0.313 -0.313) 0.542 2.254 ( -0.313 -0.313 -0.313) 0.542 2.254 ( 0.313 0.313 0.313) 0.542 2.254 ( 0.313 0.313 0.313) 0.542 2.278 ( -0.101 -0.101 -0.101) 0.175 2.278 ( -0.101 -0.101 -0.101) 0.175 2.278 ( 0.101 0.101 0.101) 0.175 2.278 ( 0.101 0.101 0.101) 0.175 2.357 ( -0.620 -0.620 -0.620) 1.073 2.357 ( -0.620 -0.620 -0.620) 1.073 2.357 ( 0.620 0.620 0.620) 1.073 2.357 ( 0.620 0.620 0.620) 1.073 2.428 ( -0.356 -0.356 -0.356) 0.617 2.428 ( -0.356 -0.356 -0.356) 0.617 2.428 ( 0.356 0.356 0.356) 0.617 2.428 ( 0.356 0.356 0.356) 0.617 2.460 ( -0.076 -0.076 -0.076) 0.131 2.460 ( -0.076 -0.076 -0.076) 0.131 2.460 ( 0.076 0.076 0.076) 0.131 2.460 ( 0.076 0.076 0.076) 0.131 2.563 ( -2.987 -2.987 -2.987) 5.173 2.563 ( -2.987 -2.987 -2.987) 5.173 2.563 ( 2.987 2.987 2.987) 5.173 2.563 ( 2.987 2.987 2.987) 5.173 2.671 ( -2.658 -2.658 -2.658) 4.603 2.671 ( -2.658 -2.658 -2.658) 4.603 2.671 ( 2.658 2.658 2.658) 4.603 2.671 ( 2.658 2.658 2.658) 4.603 2.759 ( -0.114 -0.114 -0.114) 0.197 2.759 ( -0.114 -0.114 -0.114) 0.197 2.759 ( 0.114 0.114 0.114) 0.197 2.759 ( 0.114 0.114 0.114) 0.197 2.892 ( -0.420 -0.420 -0.420) 0.727 2.892 ( -0.420 -0.420 -0.420) 0.727 2.892 ( 0.420 0.420 0.420) 0.727 2.892 ( 0.420 0.420 0.420) 0.727 2.955 ( -0.485 -0.485 -0.485) 0.841 2.955 ( -0.485 -0.485 -0.485) 0.841 2.955 ( 0.485 0.485 0.485) 0.841 2.955 ( 0.485 0.485 0.485) 0.841 3.044 ( -0.111 -0.111 -0.111) 0.193 3.044 ( -0.111 -0.111 -0.111) 0.193 3.044 ( 0.111 0.111 0.111) 0.193 3.044 ( 0.111 0.111 0.111) 0.193 3.119 ( -0.248 -0.248 -0.248) 0.430 3.119 ( -0.248 -0.248 -0.248) 0.430 3.119 ( 0.248 0.248 0.248) 0.430 3.119 ( 0.248 0.248 0.248) 0.430 3.305 ( -0.113 -0.113 -0.113) 0.195 3.305 ( -0.113 -0.113 -0.113) 0.195 3.305 ( 0.113 0.113 0.113) 0.195 3.305 ( 0.113 0.113 0.113) 0.195 3.578 ( -0.131 -0.131 -0.131) 0.227 3.578 ( -0.131 -0.131 -0.131) 0.227 3.578 ( 0.131 0.131 0.131) 0.227 3.578 ( 0.131 0.131 0.131) 0.227 3.647 ( -0.252 -0.252 -0.252) 0.436 3.647 ( -0.252 -0.252 -0.252) 0.436 3.647 ( 0.252 0.252 0.252) 0.436 3.647 ( 0.252 0.252 0.252) 0.436 4.343 ( -0.045 -0.045 -0.045) 0.078 4.343 ( -0.045 -0.045 -0.045) 0.078 4.343 ( 0.045 0.045 0.045) 0.078 4.343 ( 0.045 0.045 0.045) 0.078 4.409 ( -0.489 -0.489 -0.489) 0.847 4.409 ( -0.489 -0.489 -0.489) 0.847 4.409 ( 0.489 0.489 0.489) 0.847 4.409 ( 0.489 0.489 0.489) 0.847 4.576 ( -0.165 -0.165 -0.165) 0.287 4.576 ( -0.165 -0.165 -0.165) 0.287 4.576 ( 0.165 0.165 0.165) 0.287 4.576 ( 0.165 0.165 0.165) 0.287 6.055 ( -1.074 -1.074 -1.074) 1.860 6.055 ( -1.074 -1.074 -1.074) 1.860 6.055 ( 1.074 1.074 1.074) 1.860 6.055 ( 1.074 1.074 1.074) 1.860 6.207 ( -1.106 -1.106 -1.106) 1.915 6.207 ( -1.106 -1.106 -1.106) 1.915 6.207 ( 1.106 1.106 1.106) 1.915 6.207 ( 1.106 1.106 1.106) 1.915 6.345 ( -1.523 -1.523 -1.523) 2.637 6.345 ( -1.523 -1.523 -1.523) 2.637 6.345 ( 1.523 1.523 1.523) 2.637 6.345 ( 1.523 1.523 1.523) 2.637 6.428 ( -1.427 -1.427 -1.427) 2.471 6.428 ( -1.427 -1.427 -1.427) 2.471 6.428 ( 1.427 1.427 1.427) 2.471 6.428 ( 1.427 1.427 1.427) 2.471 7.090 ( -1.042 -1.042 -1.042) 1.805 7.090 ( -1.042 -1.042 -1.042) 1.805 7.090 ( 1.042 1.042 1.042) 1.805 7.090 ( 1.042 1.042 1.042) 1.805 7.181 ( -0.989 -0.989 -0.989) 1.712 7.181 ( -0.989 -0.989 -0.989) 1.712 7.181 ( 0.989 0.989 0.989) 1.712 7.181 ( 0.989 0.989 0.989) 1.712 7.182 ( -0.240 -0.240 -0.240) 0.416 7.182 ( -0.240 -0.240 -0.240) 0.416 7.182 ( 0.240 0.240 0.240) 0.416 7.182 ( 0.240 0.240 0.240) 0.416 7.288 ( -0.298 -0.298 -0.298) 0.516 7.288 ( -0.298 -0.298 -0.298) 0.516 7.288 ( 0.298 0.298 0.298) 0.516 7.288 ( 0.298 0.298 0.298) 0.516 7.846 ( -0.012 -0.012 -0.012) 0.022 7.846 ( -0.012 -0.012 -0.012) 0.022 7.846 ( 0.012 0.012 0.012) 0.022 7.846 ( 0.012 0.012 0.012) 0.022 8.078 ( -0.004 -0.004 -0.004) 0.008 8.078 ( -0.004 -0.004 -0.004) 0.008 8.078 ( 0.004 0.004 0.004) 0.008 8.078 ( 0.004 0.004 0.004) 0.008 =================== 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 10.433 10.433 10.433 0.000 0.000 0.000 3/13056 20.0 2.474 2.474 2.474 0.000 0.000 0.000 3/13056 30.0 1.259 1.259 1.259 0.000 0.000 0.000 3/13056 40.0 0.849 0.849 0.849 0.000 0.000 0.000 3/13056 50.0 0.660 0.660 0.660 0.000 0.000 0.000 3/13056 60.0 0.555 0.555 0.555 0.000 0.000 0.000 3/13056 70.0 0.487 0.487 0.487 0.000 0.000 0.000 3/13056 80.0 0.439 0.439 0.439 0.000 0.000 0.000 3/13056 90.0 0.402 0.402 0.402 0.000 0.000 0.000 3/13056 100.0 0.371 0.371 0.371 0.000 0.000 0.000 3/13056 110.0 0.345 0.345 0.345 0.000 0.000 0.000 3/13056 120.0 0.322 0.322 0.322 0.000 0.000 0.000 3/13056 130.0 0.302 0.302 0.302 0.000 0.000 0.000 3/13056 140.0 0.285 0.285 0.285 0.000 0.000 0.000 3/13056 150.0 0.269 0.269 0.269 0.000 0.000 0.000 3/13056 160.0 0.255 0.255 0.255 0.000 0.000 0.000 3/13056 170.0 0.242 0.242 0.242 0.000 0.000 0.000 3/13056 180.0 0.230 0.230 0.230 0.000 0.000 0.000 3/13056 190.0 0.220 0.220 0.220 0.000 0.000 0.000 3/13056 200.0 0.210 0.210 0.210 0.000 0.000 0.000 3/13056 210.0 0.201 0.201 0.201 0.000 0.000 0.000 3/13056 220.0 0.193 0.193 0.193 0.000 0.000 0.000 3/13056 230.0 0.185 0.185 0.185 0.000 0.000 0.000 3/13056 240.0 0.178 0.178 0.178 0.000 0.000 0.000 3/13056 250.0 0.171 0.171 0.171 0.000 0.000 0.000 3/13056 260.0 0.165 0.165 0.165 0.000 0.000 0.000 3/13056 270.0 0.160 0.160 0.160 0.000 0.000 0.000 3/13056 280.0 0.154 0.154 0.154 0.000 0.000 0.000 3/13056 290.0 0.149 0.149 0.149 0.000 0.000 0.000 3/13056 300.0 0.145 0.145 0.145 0.000 0.000 0.000 3/13056 310.0 0.140 0.140 0.140 0.000 0.000 0.000 3/13056 320.0 0.136 0.136 0.136 0.000 0.000 0.000 3/13056 330.0 0.132 0.132 0.132 0.000 0.000 0.000 3/13056 340.0 0.128 0.128 0.128 0.000 0.000 0.000 3/13056 350.0 0.125 0.125 0.125 0.000 0.000 0.000 3/13056 360.0 0.122 0.122 0.122 0.000 0.000 0.000 3/13056 370.0 0.118 0.118 0.118 0.000 0.000 0.000 3/13056 380.0 0.115 0.115 0.115 0.000 0.000 0.000 3/13056 390.0 0.113 0.113 0.113 0.000 0.000 0.000 3/13056 400.0 0.110 0.110 0.110 0.000 0.000 0.000 3/13056 410.0 0.107 0.107 0.107 0.000 0.000 0.000 3/13056 420.0 0.105 0.105 0.105 0.000 0.000 0.000 3/13056 430.0 0.102 0.102 0.102 0.000 0.000 0.000 3/13056 440.0 0.100 0.100 0.100 0.000 0.000 0.000 3/13056 450.0 0.098 0.098 0.098 0.000 0.000 0.000 3/13056 460.0 0.096 0.096 0.096 0.000 0.000 0.000 3/13056 470.0 0.094 0.094 0.094 0.000 0.000 0.000 3/13056 480.0 0.092 0.092 0.092 0.000 0.000 0.000 3/13056 490.0 0.090 0.090 0.090 0.000 0.000 0.000 3/13056 500.0 0.088 0.088 0.088 0.000 0.000 0.000 3/13056 510.0 0.087 0.087 0.087 0.000 0.000 0.000 3/13056 520.0 0.085 0.085 0.085 0.000 0.000 0.000 3/13056 530.0 0.083 0.083 0.083 0.000 0.000 0.000 3/13056 540.0 0.082 0.082 0.082 0.000 0.000 0.000 3/13056 550.0 0.080 0.080 0.080 0.000 0.000 0.000 3/13056 560.0 0.079 0.079 0.079 0.000 0.000 0.000 3/13056 570.0 0.078 0.078 0.078 0.000 0.000 0.000 3/13056 580.0 0.076 0.076 0.076 0.000 0.000 0.000 3/13056 590.0 0.075 0.075 0.075 0.000 0.000 0.000 3/13056 600.0 0.074 0.074 0.074 0.000 0.000 0.000 3/13056 610.0 0.073 0.073 0.073 0.000 0.000 0.000 3/13056 620.0 0.072 0.072 0.072 0.000 0.000 0.000 3/13056 630.0 0.070 0.070 0.070 0.000 0.000 0.000 3/13056 640.0 0.069 0.069 0.069 0.000 0.000 0.000 3/13056 650.0 0.068 0.068 0.068 0.000 0.000 0.000 3/13056 660.0 0.067 0.067 0.067 0.000 0.000 0.000 3/13056 670.0 0.066 0.066 0.066 0.000 0.000 0.000 3/13056 680.0 0.065 0.065 0.065 0.000 0.000 0.000 3/13056 690.0 0.064 0.064 0.064 0.000 0.000 0.000 3/13056 700.0 0.063 0.063 0.063 0.000 0.000 0.000 3/13056 710.0 0.063 0.063 0.063 0.000 0.000 0.000 3/13056 720.0 0.062 0.062 0.062 0.000 0.000 0.000 3/13056 730.0 0.061 0.061 0.061 0.000 0.000 0.000 3/13056 740.0 0.060 0.060 0.060 0.000 0.000 0.000 3/13056 750.0 0.059 0.059 0.059 0.000 0.000 0.000 3/13056 760.0 0.058 0.058 0.058 0.000 0.000 0.000 3/13056 770.0 0.058 0.058 0.058 0.000 0.000 0.000 3/13056 780.0 0.057 0.057 0.057 0.000 0.000 0.000 3/13056 790.0 0.056 0.056 0.056 0.000 0.000 0.000 3/13056 800.0 0.056 0.056 0.056 0.000 0.000 0.000 3/13056 810.0 0.055 0.055 0.055 0.000 0.000 0.000 3/13056 820.0 0.054 0.054 0.054 0.000 0.000 0.000 3/13056 830.0 0.054 0.054 0.054 0.000 0.000 0.000 3/13056 840.0 0.053 0.053 0.053 0.000 0.000 0.000 3/13056 850.0 0.052 0.052 0.052 0.000 0.000 0.000 3/13056 860.0 0.052 0.052 0.052 0.000 0.000 0.000 3/13056 870.0 0.051 0.051 0.051 0.000 0.000 0.000 3/13056 880.0 0.051 0.051 0.051 0.000 0.000 0.000 3/13056 890.0 0.050 0.050 0.050 0.000 0.000 0.000 3/13056 900.0 0.049 0.049 0.049 0.000 0.000 0.000 3/13056 910.0 0.049 0.049 0.049 0.000 0.000 0.000 3/13056 920.0 0.048 0.048 0.048 0.000 0.000 0.000 3/13056 930.0 0.048 0.048 0.048 0.000 0.000 0.000 3/13056 940.0 0.047 0.047 0.047 0.000 0.000 0.000 3/13056 950.0 0.047 0.047 0.047 0.000 0.000 0.000 3/13056 960.0 0.046 0.046 0.046 0.000 0.000 0.000 3/13056 970.0 0.046 0.046 0.046 0.000 0.000 0.000 3/13056 980.0 0.045 0.045 0.045 0.000 0.000 0.000 3/13056 990.0 0.045 0.045 0.045 0.000 0.000 0.000 3/13056 1000.0 0.045 0.045 0.045 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 17:39:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|