----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:28:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.025026390000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.502748289999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.092795590000000 Atomic positions (fractional): *1 Cu 0.23321673475170 0.25000000000000 0.12427898011809 63.546 *2 Cu 0.78815080847106 0.75000000000000 0.04795942038288 63.546 3 Cu 0.28815080847106 0.75000000000000 0.45204057961712 63.546 4 Cu 0.21184919152894 0.25000000000000 0.95204057961712 63.546 5 Cu 0.71184919152894 0.25000000000000 0.54795942038288 63.546 6 Cu 0.76678326524830 0.75000000000000 0.87572101988191 63.546 7 Cu 0.26678326524830 0.75000000000000 0.62427898011809 63.546 8 Cu 0.73321673475170 0.25000000000000 0.37572101988191 63.546 *9 I 0.83972578701713 0.75000000000000 0.70746405520596 126.904 10 I 0.33972578701713 0.75000000000000 0.79253594479404 126.904 11 I 0.16027421298287 0.25000000000000 0.29253594479404 126.904 12 I 0.66027421298287 0.25000000000000 0.20746405520596 126.904 *13 I 0.46207361174258 0.25000000000000 0.51131623331360 126.904 *14 I 0.70520515085461 0.75000000000000 0.21722243858091 126.904 15 I 0.96207361174258 0.25000000000000 0.98868376668640 126.904 16 I 0.53792638825742 0.75000000000000 0.48868376668640 126.904 17 I 0.03792638825742 0.75000000000000 0.01131623331360 126.904 18 I 0.79479484914539 0.25000000000000 0.71722243858091 126.904 19 I 0.29479484914539 0.25000000000000 0.78277756141909 126.904 20 I 0.20520515085461 0.75000000000000 0.28277756141909 126.904 *21 I 0.19489396928995 0.55989779130856 0.54762543360166 126.904 22 I 0.69489396928995 0.94010220869144 0.95237456639834 126.904 23 I 0.80510603071005 0.05989779130856 0.45237456639835 126.904 24 I 0.30510603071005 0.44010220869144 0.04762543360165 126.904 25 I 0.80510603071005 0.44010220869144 0.45237456639835 126.904 26 I 0.30510603071005 0.05989779130856 0.04762543360165 126.904 27 I 0.19489396928995 0.94010220869144 0.54762543360166 126.904 28 I 0.69489396928995 0.55989779130856 0.95237456639834 126.904 *29 Cs 0.05230769247626 0.98847237750622 0.82342859970632 132.905 30 Cs 0.55230769247626 0.51152762249378 0.67657140029368 132.905 31 Cs 0.94769230752374 0.48847237750622 0.17657140029368 132.905 32 Cs 0.44769230752374 0.01152762249378 0.32342859970632 132.905 33 Cs 0.94769230752374 0.01152762249378 0.17657140029368 132.905 34 Cs 0.44769230752374 0.48847237750622 0.32342859970632 132.905 35 Cs 0.05230769247626 0.51152762249378 0.82342859970632 132.905 36 Cs 0.55230769247626 0.98847237750622 0.67657140029368 132.905 *37 Cs 0.41227501182076 0.75000000000000 0.04907228269761 132.905 38 Cs 0.91227501182076 0.75000000000000 0.45092771730239 132.905 39 Cs 0.58772498817924 0.25000000000000 0.95092771730239 132.905 40 Cs 0.08772498817924 0.25000000000000 0.54907228269761 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.025026390000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.502748289999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.092795590000000 Atomic positions (fractional): *1 Cu 0.23321673475170 0.25000000000000 0.12427898011809 63.546 > 1 *2 Cu 0.78815080847106 0.75000000000000 0.04795942038288 63.546 > 2 3 Cu 0.28815080847106 0.75000000000000 0.45204057961712 63.546 > 3 4 Cu 0.21184919152894 0.25000000000000 0.95204057961712 63.546 > 4 5 Cu 0.71184919152894 0.25000000000000 0.54795942038288 63.546 > 5 6 Cu 0.76678326524830 0.75000000000000 0.87572101988191 63.546 > 6 7 Cu 0.26678326524830 0.75000000000000 0.62427898011809 63.546 > 7 8 Cu 0.73321673475170 0.25000000000000 0.37572101988191 63.546 > 8 *9 I 0.83972578701713 0.75000000000000 0.70746405520596 126.904 > 9 10 I 0.33972578701713 0.75000000000000 0.79253594479404 126.904 > 10 11 I 0.16027421298287 0.25000000000000 0.29253594479404 126.904 > 11 12 I 0.66027421298287 0.25000000000000 0.20746405520596 126.904 > 12 *13 I 0.46207361174258 0.25000000000000 0.51131623331360 126.904 > 13 *14 I 0.70520515085461 0.75000000000000 0.21722243858091 126.904 > 14 15 I 0.96207361174258 0.25000000000000 0.98868376668640 126.904 > 15 16 I 0.53792638825742 0.75000000000000 0.48868376668640 126.904 > 16 17 I 0.03792638825742 0.75000000000000 0.01131623331360 126.904 > 17 18 I 0.79479484914539 0.25000000000000 0.71722243858091 126.904 > 18 19 I 0.29479484914539 0.25000000000000 0.78277756141909 126.904 > 19 20 I 0.20520515085461 0.75000000000000 0.28277756141909 126.904 > 20 *21 I 0.19489396928995 0.55989779130856 0.54762543360166 126.904 > 21 22 I 0.69489396928995 0.94010220869144 0.95237456639834 126.904 > 22 23 I 0.80510603071005 0.05989779130856 0.45237456639835 126.904 > 23 24 I 0.30510603071005 0.44010220869144 0.04762543360165 126.904 > 24 25 I 0.80510603071005 0.44010220869144 0.45237456639835 126.904 > 25 26 I 0.30510603071005 0.05989779130856 0.04762543360165 126.904 > 26 27 I 0.19489396928995 0.94010220869144 0.54762543360166 126.904 > 27 28 I 0.69489396928995 0.55989779130856 0.95237456639834 126.904 > 28 *29 Cs 0.05230769247626 0.98847237750622 0.82342859970632 132.905 > 29 30 Cs 0.55230769247626 0.51152762249378 0.67657140029368 132.905 > 30 31 Cs 0.94769230752374 0.48847237750622 0.17657140029368 132.905 > 31 32 Cs 0.44769230752374 0.01152762249378 0.32342859970632 132.905 > 32 33 Cs 0.94769230752374 0.01152762249378 0.17657140029368 132.905 > 33 34 Cs 0.44769230752374 0.48847237750622 0.32342859970632 132.905 > 34 35 Cs 0.05230769247626 0.51152762249378 0.82342859970632 132.905 > 35 36 Cs 0.55230769247626 0.98847237750622 0.67657140029368 132.905 > 36 *37 Cs 0.41227501182076 0.75000000000000 0.04907228269761 132.905 > 37 38 Cs 0.91227501182076 0.75000000000000 0.45092771730239 132.905 > 38 39 Cs 0.58772498817924 0.25000000000000 0.95092771730239 132.905 > 39 40 Cs 0.08772498817924 0.25000000000000 0.54907228269761 132.905 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.050052780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.502748289999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.092795590000000 Atomic positions (fractional): *1 Cu 0.11660836737585 0.25000000000000 0.12427898011809 63.546 > 1 2 Cu 0.61660836737585 0.25000000000000 0.12427898011809 63.546 > 1 *3 Cu 0.39407540423553 0.75000000000000 0.04795942038288 63.546 > 2 4 Cu 0.89407540423553 0.75000000000000 0.04795942038288 63.546 > 2 5 Cu 0.14407540423553 0.75000000000000 0.45204057961712 63.546 > 3 6 Cu 0.64407540423553 0.75000000000000 0.45204057961712 63.546 > 3 7 Cu 0.10592459576447 0.25000000000000 0.95204057961712 63.546 > 4 8 Cu 0.60592459576447 0.25000000000000 0.95204057961712 63.546 > 4 9 Cu 0.35592459576447 0.25000000000000 0.54795942038288 63.546 > 5 10 Cu 0.85592459576447 0.25000000000000 0.54795942038288 63.546 > 5 11 Cu 0.38339163262415 0.75000000000000 0.87572101988191 63.546 > 6 12 Cu 0.88339163262415 0.75000000000000 0.87572101988191 63.546 > 6 13 Cu 0.13339163262415 0.75000000000000 0.62427898011809 63.546 > 7 14 Cu 0.63339163262415 0.75000000000000 0.62427898011809 63.546 > 7 15 Cu 0.36660836737585 0.25000000000000 0.37572101988191 63.546 > 8 16 Cu 0.86660836737585 0.25000000000000 0.37572101988191 63.546 > 8 *17 I 0.41986289350856 0.75000000000000 0.70746405520596 126.904 > 9 18 I 0.91986289350856 0.75000000000000 0.70746405520596 126.904 > 9 19 I 0.16986289350856 0.75000000000000 0.79253594479404 126.904 > 10 20 I 0.66986289350856 0.75000000000000 0.79253594479404 126.904 > 10 21 I 0.08013710649144 0.25000000000000 0.29253594479404 126.904 > 11 22 I 0.58013710649144 0.25000000000000 0.29253594479404 126.904 > 11 23 I 0.33013710649144 0.25000000000000 0.20746405520596 126.904 > 12 24 I 0.83013710649144 0.25000000000000 0.20746405520596 126.904 > 12 *25 I 0.23103680587129 0.25000000000000 0.51131623331360 126.904 > 13 26 I 0.73103680587129 0.25000000000000 0.51131623331360 126.904 > 13 *27 I 0.35260257542731 0.75000000000000 0.21722243858091 126.904 > 14 28 I 0.85260257542731 0.75000000000000 0.21722243858091 126.904 > 14 29 I 0.48103680587129 0.25000000000000 0.98868376668640 126.904 > 15 30 I 0.98103680587129 0.25000000000000 0.98868376668640 126.904 > 15 31 I 0.26896319412871 0.75000000000000 0.48868376668640 126.904 > 16 32 I 0.76896319412871 0.75000000000000 0.48868376668640 126.904 > 16 33 I 0.01896319412871 0.75000000000000 0.01131623331360 126.904 > 17 34 I 0.51896319412871 0.75000000000000 0.01131623331360 126.904 > 17 35 I 0.39739742457269 0.25000000000000 0.71722243858091 126.904 > 18 36 I 0.89739742457269 0.25000000000000 0.71722243858091 126.904 > 18 37 I 0.14739742457269 0.25000000000000 0.78277756141909 126.904 > 19 38 I 0.64739742457269 0.25000000000000 0.78277756141909 126.904 > 19 39 I 0.10260257542731 0.75000000000000 0.28277756141909 126.904 > 20 40 I 0.60260257542731 0.75000000000000 0.28277756141909 126.904 > 20 *41 I 0.09744698464498 0.55989779130856 0.54762543360166 126.904 > 21 42 I 0.59744698464498 0.55989779130856 0.54762543360166 126.904 > 21 43 I 0.34744698464497 0.94010220869144 0.95237456639834 126.904 > 22 44 I 0.84744698464498 0.94010220869144 0.95237456639834 126.904 > 22 45 I 0.40255301535503 0.05989779130856 0.45237456639835 126.904 > 23 46 I 0.90255301535502 0.05989779130856 0.45237456639835 126.904 > 23 47 I 0.15255301535502 0.44010220869144 0.04762543360165 126.904 > 24 48 I 0.65255301535502 0.44010220869144 0.04762543360165 126.904 > 24 49 I 0.40255301535503 0.44010220869144 0.45237456639835 126.904 > 25 50 I 0.90255301535502 0.44010220869144 0.45237456639835 126.904 > 25 51 I 0.15255301535502 0.05989779130856 0.04762543360165 126.904 > 26 52 I 0.65255301535502 0.05989779130856 0.04762543360165 126.904 > 26 53 I 0.09744698464498 0.94010220869144 0.54762543360166 126.904 > 27 54 I 0.59744698464498 0.94010220869144 0.54762543360166 126.904 > 27 55 I 0.34744698464497 0.55989779130856 0.95237456639834 126.904 > 28 56 I 0.84744698464498 0.55989779130856 0.95237456639834 126.904 > 28 *57 Cs 0.02615384623813 0.98847237750622 0.82342859970632 132.905 > 29 58 Cs 0.52615384623813 0.98847237750622 0.82342859970632 132.905 > 29 59 Cs 0.27615384623813 0.51152762249378 0.67657140029368 132.905 > 30 60 Cs 0.77615384623813 0.51152762249378 0.67657140029368 132.905 > 30 61 Cs 0.47384615376187 0.48847237750622 0.17657140029368 132.905 > 31 62 Cs 0.97384615376187 0.48847237750622 0.17657140029368 132.905 > 31 63 Cs 0.22384615376187 0.01152762249378 0.32342859970632 132.905 > 32 64 Cs 0.72384615376187 0.01152762249378 0.32342859970632 132.905 > 32 65 Cs 0.47384615376187 0.01152762249378 0.17657140029368 132.905 > 33 66 Cs 0.97384615376187 0.01152762249378 0.17657140029368 132.905 > 33 67 Cs 0.22384615376187 0.48847237750622 0.32342859970632 132.905 > 34 68 Cs 0.72384615376187 0.48847237750622 0.32342859970632 132.905 > 34 69 Cs 0.02615384623813 0.51152762249378 0.82342859970632 132.905 > 35 70 Cs 0.52615384623813 0.51152762249378 0.82342859970632 132.905 > 35 71 Cs 0.27615384623813 0.98847237750622 0.67657140029368 132.905 > 36 72 Cs 0.77615384623813 0.98847237750622 0.67657140029368 132.905 > 36 *73 Cs 0.20613750591038 0.75000000000000 0.04907228269761 132.905 > 37 74 Cs 0.70613750591038 0.75000000000000 0.04907228269761 132.905 > 37 75 Cs 0.45613750591038 0.75000000000000 0.45092771730239 132.905 > 38 76 Cs 0.95613750591038 0.75000000000000 0.45092771730239 132.905 > 38 77 Cs 0.29386249408962 0.25000000000000 0.95092771730239 132.905 > 39 78 Cs 0.79386249408962 0.25000000000000 0.95092771730239 132.905 > 39 79 Cs 0.04386249408962 0.25000000000000 0.54907228269761 132.905 > 40 80 Cs 0.54386249408962 0.25000000000000 0.54907228269761 132.905 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7530359 0.0000000 0.0000000 0.0000000 3.8569466 0.0000000 0.0000000 0.0000000 3.9702701 -------------------------- Born effective charges -------------------------- 1 Cu 0.4155172 0.0000000 -0.0980479 0.0000000 0.8825537 0.0000000 -0.0358434 0.0000000 0.9510632 2 Cu 0.8125425 0.0000000 -0.0907708 0.0000000 0.7872257 0.0000000 -0.0181075 0.0000000 0.8845868 3 Cu 0.8125425 0.0000000 0.0907708 0.0000000 0.7872257 0.0000000 0.0181075 0.0000000 0.8845868 4 Cu 0.8125425 0.0000000 -0.0907708 0.0000000 0.7872257 0.0000000 -0.0181075 0.0000000 0.8845868 5 Cu 0.8125425 0.0000000 0.0907708 0.0000000 0.7872257 0.0000000 0.0181075 0.0000000 0.8845868 6 Cu 0.4155172 0.0000000 -0.0980479 0.0000000 0.8825537 0.0000000 -0.0358434 0.0000000 0.9510632 7 Cu 0.4155172 0.0000000 0.0980479 0.0000000 0.8825537 0.0000000 0.0358434 0.0000000 0.9510632 8 Cu 0.4155172 0.0000000 0.0980479 0.0000000 0.8825537 0.0000000 0.0358434 0.0000000 0.9510632 9 I -0.8991976 0.0000000 0.0219459 0.0000000 -0.9460257 0.0000000 0.0483629 0.0000000 -1.2945395 10 I -0.8991976 0.0000000 -0.0219459 0.0000000 -0.9460257 0.0000000 -0.0483629 0.0000000 -1.2945395 11 I -0.8991976 0.0000000 0.0219459 0.0000000 -0.9460257 0.0000000 0.0483629 0.0000000 -1.2945395 12 I -0.8991976 0.0000000 -0.0219459 0.0000000 -0.9460257 0.0000000 -0.0483629 0.0000000 -1.2945395 13 I -1.5191625 0.0000000 0.0666359 0.0000000 -1.0481872 0.0000000 0.0842626 0.0000000 -1.0726043 14 I -1.0714366 0.0000000 0.0050254 0.0000000 -0.9889857 0.0000000 -0.0243583 0.0000000 -1.2185606 15 I -1.5191625 0.0000000 -0.0666359 0.0000000 -1.0481872 0.0000000 -0.0842626 0.0000000 -1.0726043 16 I -1.5191625 0.0000000 0.0666359 0.0000000 -1.0481872 0.0000000 0.0842626 0.0000000 -1.0726043 17 I -1.5191625 0.0000000 -0.0666359 0.0000000 -1.0481872 0.0000000 -0.0842626 0.0000000 -1.0726043 18 I -1.0714366 0.0000000 -0.0050254 0.0000000 -0.9889857 0.0000000 0.0243583 0.0000000 -1.2185606 19 I -1.0714366 0.0000000 0.0050254 0.0000000 -0.9889857 0.0000000 -0.0243583 0.0000000 -1.2185606 20 I -1.0714366 0.0000000 -0.0050254 0.0000000 -0.9889857 0.0000000 0.0243583 0.0000000 -1.2185606 21 I -0.9178221 -0.2166024 0.0101320 -0.2110024 -1.4689317 0.0968692 0.0752949 0.1112551 -1.0114401 22 I -0.9178221 0.2166024 -0.0101320 0.2110024 -1.4689317 0.0968692 -0.0752949 0.1112551 -1.0114401 23 I -0.9178221 0.2166024 0.0101320 0.2110024 -1.4689317 -0.0968692 0.0752949 -0.1112551 -1.0114401 24 I -0.9178221 -0.2166024 -0.0101320 -0.2110024 -1.4689317 -0.0968692 -0.0752949 -0.1112551 -1.0114401 25 I -0.9178221 -0.2166024 0.0101320 -0.2110024 -1.4689317 0.0968692 0.0752949 0.1112551 -1.0114401 26 I -0.9178221 0.2166024 -0.0101320 0.2110024 -1.4689317 0.0968692 -0.0752949 0.1112551 -1.0114401 27 I -0.9178221 0.2166024 0.0101320 0.2110024 -1.4689317 -0.0968692 0.0752949 -0.1112551 -1.0114401 28 I -0.9178221 -0.2166024 -0.0101320 -0.2110024 -1.4689317 -0.0968692 -0.0752949 -0.1112551 -1.0114401 29 Cs 1.2366252 0.1618194 -0.0627423 0.1313126 1.4788446 0.1434307 -0.0452174 0.0773417 1.2513486 30 Cs 1.2366252 -0.1618194 0.0627423 -0.1313126 1.4788446 0.1434307 0.0452174 0.0773417 1.2513486 31 Cs 1.2366252 -0.1618194 -0.0627423 -0.1313126 1.4788446 -0.1434307 -0.0452174 -0.0773417 1.2513486 32 Cs 1.2366252 0.1618194 0.0627423 0.1313126 1.4788446 -0.1434307 0.0452174 -0.0773417 1.2513486 33 Cs 1.2366252 0.1618194 -0.0627423 0.1313126 1.4788446 0.1434307 -0.0452174 0.0773417 1.2513486 34 Cs 1.2366252 -0.1618194 0.0627423 -0.1313126 1.4788446 0.1434307 0.0452174 0.0773417 1.2513486 35 Cs 1.2366252 -0.1618194 -0.0627423 -0.1313126 1.4788446 -0.1434307 -0.0452174 -0.0773417 1.2513486 36 Cs 1.2366252 0.1618194 0.0627423 0.1313126 1.4788446 -0.1434307 0.0452174 -0.0773417 1.2513486 37 Cs 1.6241309 0.0000000 -0.0073947 0.0000000 1.2935933 0.0000000 -0.0901323 0.0000000 1.2702373 38 Cs 1.6241309 0.0000000 0.0073947 0.0000000 1.2935933 0.0000000 0.0901323 0.0000000 1.2702373 39 Cs 1.6241309 0.0000000 -0.0073947 0.0000000 1.2935933 0.0000000 -0.0901323 0.0000000 1.2702373 40 Cs 1.6241309 0.0000000 0.0073947 0.0000000 1.2935933 0.0000000 0.0901323 0.0000000 1.2702373 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1962 Number of blocks in projector: 1962 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 238 eigenvectors found. (2) Block: 544 / 544 (2) 278 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 528 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (1962, 1914), data: False |-- (256, 252), data: True |-- (256, 252), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (544, 528), data: False |-- (544, 528), data: False |-- (544, 12), data: (544, 28) @ (28, 12) |-- (294, 278), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 640 - Time: 0.502 Solver_block: 200 / 640 - Time: 0.448 Solver_block: 300 / 640 - Time: 0.438 Solver_block: 400 / 640 - Time: 0.438 Solver_block: 500 / 640 - Time: 0.438 Solver_block: 600 / 640 - Time: 0.439 Solver_block: 640 / 640 - Time: 0.238 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.994 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1962 Number of blocks in projector: 1962 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 238 eigenvectors found. (2) Block: 544 / 544 (2) 278 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 528 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (1962, 1914), data: False |-- (256, 252), data: True |-- (256, 252), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (544, 528), data: False |-- (544, 528), data: False |-- (544, 12), data: (544, 28) @ (28, 12) |-- (294, 278), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:28:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:28:29]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.025026390000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.502748289999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.092795590000000 Atomic positions (fractional): 1 Cu 0.23321673475170 0.25000000000000 0.12427898011809 63.546 2 Cu 0.78815080847106 0.75000000000000 0.04795942038288 63.546 3 Cu 0.28815080847106 0.75000000000000 0.45204057961712 63.546 4 Cu 0.21184919152894 0.25000000000000 0.95204057961712 63.546 5 Cu 0.71184919152894 0.25000000000000 0.54795942038288 63.546 6 Cu 0.76678326524830 0.75000000000000 0.87572101988191 63.546 7 Cu 0.26678326524830 0.75000000000000 0.62427898011809 63.546 8 Cu 0.73321673475170 0.25000000000000 0.37572101988191 63.546 9 I 0.83972578701713 0.75000000000000 0.70746405520596 126.904 10 I 0.33972578701713 0.75000000000000 0.79253594479404 126.904 11 I 0.16027421298287 0.25000000000000 0.29253594479404 126.904 12 I 0.66027421298287 0.25000000000000 0.20746405520596 126.904 13 I 0.46207361174258 0.25000000000000 0.51131623331360 126.904 14 I 0.70520515085461 0.75000000000000 0.21722243858091 126.904 15 I 0.96207361174258 0.25000000000000 0.98868376668640 126.904 16 I 0.53792638825742 0.75000000000000 0.48868376668640 126.904 17 I 0.03792638825742 0.75000000000000 0.01131623331360 126.904 18 I 0.79479484914539 0.25000000000000 0.71722243858091 126.904 19 I 0.29479484914539 0.25000000000000 0.78277756141909 126.904 20 I 0.20520515085461 0.75000000000000 0.28277756141909 126.904 21 I 0.19489396928995 0.55989779130856 0.54762543360166 126.904 22 I 0.69489396928995 0.94010220869144 0.95237456639834 126.904 23 I 0.80510603071005 0.05989779130856 0.45237456639835 126.904 24 I 0.30510603071005 0.44010220869144 0.04762543360165 126.904 25 I 0.80510603071005 0.44010220869144 0.45237456639835 126.904 26 I 0.30510603071005 0.05989779130856 0.04762543360165 126.904 27 I 0.19489396928995 0.94010220869144 0.54762543360166 126.904 28 I 0.69489396928995 0.55989779130856 0.95237456639834 126.904 29 Cs 0.05230769247626 0.98847237750622 0.82342859970632 132.905 30 Cs 0.55230769247626 0.51152762249378 0.67657140029368 132.905 31 Cs 0.94769230752374 0.48847237750622 0.17657140029368 132.905 32 Cs 0.44769230752374 0.01152762249378 0.32342859970632 132.905 33 Cs 0.94769230752374 0.01152762249378 0.17657140029368 132.905 34 Cs 0.44769230752374 0.48847237750622 0.32342859970632 132.905 35 Cs 0.05230769247626 0.51152762249378 0.82342859970632 132.905 36 Cs 0.55230769247626 0.98847237750622 0.67657140029368 132.905 37 Cs 0.41227501182076 0.75000000000000 0.04907228269761 132.905 38 Cs 0.91227501182076 0.75000000000000 0.45092771730239 132.905 39 Cs 0.58772498817924 0.25000000000000 0.95092771730239 132.905 40 Cs 0.08772498817924 0.25000000000000 0.54907228269761 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.050052780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.502748289999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.092795590000000 Atomic positions (fractional): 1 Cu 0.11660836737585 0.25000000000000 0.12427898011809 63.546 > 1 2 Cu 0.61660836737585 0.25000000000000 0.12427898011809 63.546 > 1 3 Cu 0.39407540423553 0.75000000000000 0.04795942038288 63.546 > 3 4 Cu 0.89407540423553 0.75000000000000 0.04795942038288 63.546 > 3 5 Cu 0.14407540423553 0.75000000000000 0.45204057961712 63.546 > 5 6 Cu 0.64407540423553 0.75000000000000 0.45204057961712 63.546 > 5 7 Cu 0.10592459576447 0.25000000000000 0.95204057961712 63.546 > 7 8 Cu 0.60592459576447 0.25000000000000 0.95204057961712 63.546 > 7 9 Cu 0.35592459576447 0.25000000000000 0.54795942038288 63.546 > 9 10 Cu 0.85592459576447 0.25000000000000 0.54795942038288 63.546 > 9 11 Cu 0.38339163262415 0.75000000000000 0.87572101988191 63.546 > 11 12 Cu 0.88339163262415 0.75000000000000 0.87572101988191 63.546 > 11 13 Cu 0.13339163262415 0.75000000000000 0.62427898011809 63.546 > 13 14 Cu 0.63339163262415 0.75000000000000 0.62427898011809 63.546 > 13 15 Cu 0.36660836737585 0.25000000000000 0.37572101988191 63.546 > 15 16 Cu 0.86660836737585 0.25000000000000 0.37572101988191 63.546 > 15 17 I 0.41986289350856 0.75000000000000 0.70746405520596 126.904 > 17 18 I 0.91986289350856 0.75000000000000 0.70746405520596 126.904 > 17 19 I 0.16986289350856 0.75000000000000 0.79253594479404 126.904 > 19 20 I 0.66986289350856 0.75000000000000 0.79253594479404 126.904 > 19 21 I 0.08013710649144 0.25000000000000 0.29253594479404 126.904 > 21 22 I 0.58013710649144 0.25000000000000 0.29253594479404 126.904 > 21 23 I 0.33013710649144 0.25000000000000 0.20746405520596 126.904 > 23 24 I 0.83013710649144 0.25000000000000 0.20746405520596 126.904 > 23 25 I 0.23103680587129 0.25000000000000 0.51131623331360 126.904 > 25 26 I 0.73103680587129 0.25000000000000 0.51131623331360 126.904 > 25 27 I 0.35260257542731 0.75000000000000 0.21722243858091 126.904 > 27 28 I 0.85260257542731 0.75000000000000 0.21722243858091 126.904 > 27 29 I 0.48103680587129 0.25000000000000 0.98868376668640 126.904 > 29 30 I 0.98103680587129 0.25000000000000 0.98868376668640 126.904 > 29 31 I 0.26896319412871 0.75000000000000 0.48868376668640 126.904 > 31 32 I 0.76896319412871 0.75000000000000 0.48868376668640 126.904 > 31 33 I 0.01896319412871 0.75000000000000 0.01131623331360 126.904 > 33 34 I 0.51896319412871 0.75000000000000 0.01131623331360 126.904 > 33 35 I 0.39739742457269 0.25000000000000 0.71722243858091 126.904 > 35 36 I 0.89739742457269 0.25000000000000 0.71722243858091 126.904 > 35 37 I 0.14739742457269 0.25000000000000 0.78277756141909 126.904 > 37 38 I 0.64739742457269 0.25000000000000 0.78277756141909 126.904 > 37 39 I 0.10260257542731 0.75000000000000 0.28277756141909 126.904 > 39 40 I 0.60260257542731 0.75000000000000 0.28277756141909 126.904 > 39 41 I 0.09744698464498 0.55989779130856 0.54762543360166 126.904 > 41 42 I 0.59744698464498 0.55989779130856 0.54762543360166 126.904 > 41 43 I 0.34744698464497 0.94010220869144 0.95237456639834 126.904 > 43 44 I 0.84744698464498 0.94010220869144 0.95237456639834 126.904 > 43 45 I 0.40255301535503 0.05989779130856 0.45237456639835 126.904 > 45 46 I 0.90255301535502 0.05989779130856 0.45237456639835 126.904 > 45 47 I 0.15255301535502 0.44010220869144 0.04762543360165 126.904 > 47 48 I 0.65255301535502 0.44010220869144 0.04762543360165 126.904 > 47 49 I 0.40255301535503 0.44010220869144 0.45237456639835 126.904 > 49 50 I 0.90255301535502 0.44010220869144 0.45237456639835 126.904 > 49 51 I 0.15255301535502 0.05989779130856 0.04762543360165 126.904 > 51 52 I 0.65255301535502 0.05989779130856 0.04762543360165 126.904 > 51 53 I 0.09744698464498 0.94010220869144 0.54762543360166 126.904 > 53 54 I 0.59744698464498 0.94010220869144 0.54762543360166 126.904 > 53 55 I 0.34744698464497 0.55989779130856 0.95237456639834 126.904 > 55 56 I 0.84744698464498 0.55989779130856 0.95237456639834 126.904 > 55 57 Cs 0.02615384623813 0.98847237750622 0.82342859970632 132.905 > 57 58 Cs 0.52615384623813 0.98847237750622 0.82342859970632 132.905 > 57 59 Cs 0.27615384623813 0.51152762249378 0.67657140029368 132.905 > 59 60 Cs 0.77615384623813 0.51152762249378 0.67657140029368 132.905 > 59 61 Cs 0.47384615376187 0.48847237750622 0.17657140029368 132.905 > 61 62 Cs 0.97384615376187 0.48847237750622 0.17657140029368 132.905 > 61 63 Cs 0.22384615376187 0.01152762249378 0.32342859970632 132.905 > 63 64 Cs 0.72384615376187 0.01152762249378 0.32342859970632 132.905 > 63 65 Cs 0.47384615376187 0.01152762249378 0.17657140029368 132.905 > 65 66 Cs 0.97384615376187 0.01152762249378 0.17657140029368 132.905 > 65 67 Cs 0.22384615376187 0.48847237750622 0.32342859970632 132.905 > 67 68 Cs 0.72384615376187 0.48847237750622 0.32342859970632 132.905 > 67 69 Cs 0.02615384623813 0.51152762249378 0.82342859970632 132.905 > 69 70 Cs 0.52615384623813 0.51152762249378 0.82342859970632 132.905 > 69 71 Cs 0.27615384623813 0.98847237750622 0.67657140029368 132.905 > 71 72 Cs 0.77615384623813 0.98847237750622 0.67657140029368 132.905 > 71 73 Cs 0.20613750591038 0.75000000000000 0.04907228269761 132.905 > 73 74 Cs 0.70613750591038 0.75000000000000 0.04907228269761 132.905 > 73 75 Cs 0.45613750591038 0.75000000000000 0.45092771730239 132.905 > 75 76 Cs 0.95613750591038 0.75000000000000 0.45092771730239 132.905 > 75 77 Cs 0.29386249408962 0.25000000000000 0.95092771730239 132.905 > 77 78 Cs 0.79386249408962 0.25000000000000 0.95092771730239 132.905 > 77 79 Cs 0.04386249408962 0.25000000000000 0.54907228269761 132.905 > 79 80 Cs 0.54386249408962 0.25000000000000 0.54907228269761 132.905 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7530359 0.0000000 0.0000000 0.0000000 3.8569466 0.0000000 0.0000000 0.0000000 3.9702701 -------------------------- Born effective charges -------------------------- 1 Cu 0.4155172 0.0000000 -0.0980479 0.0000000 0.8825537 0.0000000 -0.0358434 0.0000000 0.9510632 2 Cu 0.8125425 0.0000000 -0.0907708 0.0000000 0.7872257 0.0000000 -0.0181075 0.0000000 0.8845868 3 Cu 0.8125425 0.0000000 0.0907708 0.0000000 0.7872257 0.0000000 0.0181075 0.0000000 0.8845868 4 Cu 0.8125425 0.0000000 -0.0907708 0.0000000 0.7872257 0.0000000 -0.0181075 0.0000000 0.8845868 5 Cu 0.8125425 0.0000000 0.0907708 0.0000000 0.7872257 0.0000000 0.0181075 0.0000000 0.8845868 6 Cu 0.4155172 0.0000000 -0.0980479 0.0000000 0.8825537 0.0000000 -0.0358434 0.0000000 0.9510632 7 Cu 0.4155172 0.0000000 0.0980479 0.0000000 0.8825537 0.0000000 0.0358434 0.0000000 0.9510632 8 Cu 0.4155172 0.0000000 0.0980479 0.0000000 0.8825537 0.0000000 0.0358434 0.0000000 0.9510632 9 I -0.8991976 0.0000000 0.0219459 0.0000000 -0.9460257 0.0000000 0.0483629 0.0000000 -1.2945395 10 I -0.8991976 0.0000000 -0.0219459 0.0000000 -0.9460257 0.0000000 -0.0483629 0.0000000 -1.2945395 11 I -0.8991976 0.0000000 0.0219459 0.0000000 -0.9460257 0.0000000 0.0483629 0.0000000 -1.2945395 12 I -0.8991976 0.0000000 -0.0219459 0.0000000 -0.9460257 0.0000000 -0.0483629 0.0000000 -1.2945395 13 I -1.5191625 0.0000000 0.0666359 0.0000000 -1.0481872 0.0000000 0.0842626 0.0000000 -1.0726043 14 I -1.0714366 0.0000000 0.0050254 0.0000000 -0.9889857 0.0000000 -0.0243583 0.0000000 -1.2185606 15 I -1.5191625 0.0000000 -0.0666359 0.0000000 -1.0481872 0.0000000 -0.0842626 0.0000000 -1.0726043 16 I -1.5191625 0.0000000 0.0666359 0.0000000 -1.0481872 0.0000000 0.0842626 0.0000000 -1.0726043 17 I -1.5191625 0.0000000 -0.0666359 0.0000000 -1.0481872 0.0000000 -0.0842626 0.0000000 -1.0726043 18 I -1.0714366 0.0000000 -0.0050254 0.0000000 -0.9889857 0.0000000 0.0243583 0.0000000 -1.2185606 19 I -1.0714366 0.0000000 0.0050254 0.0000000 -0.9889857 0.0000000 -0.0243583 0.0000000 -1.2185606 20 I -1.0714366 0.0000000 -0.0050254 0.0000000 -0.9889857 0.0000000 0.0243583 0.0000000 -1.2185606 21 I -0.9178221 -0.2166024 0.0101320 -0.2110024 -1.4689317 0.0968692 0.0752949 0.1112551 -1.0114401 22 I -0.9178221 0.2166024 -0.0101320 0.2110024 -1.4689317 0.0968692 -0.0752949 0.1112551 -1.0114401 23 I -0.9178221 0.2166024 0.0101320 0.2110024 -1.4689317 -0.0968692 0.0752949 -0.1112551 -1.0114401 24 I -0.9178221 -0.2166024 -0.0101320 -0.2110024 -1.4689317 -0.0968692 -0.0752949 -0.1112551 -1.0114401 25 I -0.9178221 -0.2166024 0.0101320 -0.2110024 -1.4689317 0.0968692 0.0752949 0.1112551 -1.0114401 26 I -0.9178221 0.2166024 -0.0101320 0.2110024 -1.4689317 0.0968692 -0.0752949 0.1112551 -1.0114401 27 I -0.9178221 0.2166024 0.0101320 0.2110024 -1.4689317 -0.0968692 0.0752949 -0.1112551 -1.0114401 28 I -0.9178221 -0.2166024 -0.0101320 -0.2110024 -1.4689317 -0.0968692 -0.0752949 -0.1112551 -1.0114401 29 Cs 1.2366252 0.1618194 -0.0627423 0.1313126 1.4788446 0.1434307 -0.0452174 0.0773417 1.2513486 30 Cs 1.2366252 -0.1618194 0.0627423 -0.1313126 1.4788446 0.1434307 0.0452174 0.0773417 1.2513486 31 Cs 1.2366252 -0.1618194 -0.0627423 -0.1313126 1.4788446 -0.1434307 -0.0452174 -0.0773417 1.2513486 32 Cs 1.2366252 0.1618194 0.0627423 0.1313126 1.4788446 -0.1434307 0.0452174 -0.0773417 1.2513486 33 Cs 1.2366252 0.1618194 -0.0627423 0.1313126 1.4788446 0.1434307 -0.0452174 0.0773417 1.2513486 34 Cs 1.2366252 -0.1618194 0.0627423 -0.1313126 1.4788446 0.1434307 0.0452174 0.0773417 1.2513486 35 Cs 1.2366252 -0.1618194 -0.0627423 -0.1313126 1.4788446 -0.1434307 -0.0452174 -0.0773417 1.2513486 36 Cs 1.2366252 0.1618194 0.0627423 0.1313126 1.4788446 -0.1434307 0.0452174 -0.0773417 1.2513486 37 Cs 1.6241309 0.0000000 -0.0073947 0.0000000 1.2935933 0.0000000 -0.0901323 0.0000000 1.2702373 38 Cs 1.6241309 0.0000000 0.0073947 0.0000000 1.2935933 0.0000000 0.0901323 0.0000000 1.2702373 39 Cs 1.6241309 0.0000000 -0.0073947 0.0000000 1.2935933 0.0000000 -0.0901323 0.0000000 1.2702373 40 Cs 1.6241309 0.0000000 0.0073947 0.0000000 1.2935933 0.0000000 0.0901323 0.0000000 1.2702373 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, 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[ 27, 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[ 41, 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[ 57, 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[ 73, 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: -0.00000001 (yxy) -0.00000001 (yxy) -0.00000001 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 05:28:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:28:53]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.025026390000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.502748289999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.092795590000000 Atomic positions (fractional): 1 Cu 0.23321673475170 0.25000000000000 0.12427898011809 63.546 2 Cu 0.78815080847106 0.75000000000000 0.04795942038288 63.546 3 Cu 0.28815080847106 0.75000000000000 0.45204057961712 63.546 4 Cu 0.21184919152894 0.25000000000000 0.95204057961712 63.546 5 Cu 0.71184919152894 0.25000000000000 0.54795942038288 63.546 6 Cu 0.76678326524830 0.75000000000000 0.87572101988191 63.546 7 Cu 0.26678326524830 0.75000000000000 0.62427898011809 63.546 8 Cu 0.73321673475170 0.25000000000000 0.37572101988191 63.546 9 I 0.83972578701713 0.75000000000000 0.70746405520596 126.904 10 I 0.33972578701713 0.75000000000000 0.79253594479404 126.904 11 I 0.16027421298287 0.25000000000000 0.29253594479404 126.904 12 I 0.66027421298287 0.25000000000000 0.20746405520596 126.904 13 I 0.46207361174258 0.25000000000000 0.51131623331360 126.904 14 I 0.70520515085461 0.75000000000000 0.21722243858091 126.904 15 I 0.96207361174258 0.25000000000000 0.98868376668640 126.904 16 I 0.53792638825742 0.75000000000000 0.48868376668640 126.904 17 I 0.03792638825742 0.75000000000000 0.01131623331360 126.904 18 I 0.79479484914539 0.25000000000000 0.71722243858091 126.904 19 I 0.29479484914539 0.25000000000000 0.78277756141909 126.904 20 I 0.20520515085461 0.75000000000000 0.28277756141909 126.904 21 I 0.19489396928995 0.55989779130856 0.54762543360166 126.904 22 I 0.69489396928995 0.94010220869144 0.95237456639834 126.904 23 I 0.80510603071005 0.05989779130856 0.45237456639835 126.904 24 I 0.30510603071005 0.44010220869144 0.04762543360165 126.904 25 I 0.80510603071005 0.44010220869144 0.45237456639835 126.904 26 I 0.30510603071005 0.05989779130856 0.04762543360165 126.904 27 I 0.19489396928995 0.94010220869144 0.54762543360166 126.904 28 I 0.69489396928995 0.55989779130856 0.95237456639834 126.904 29 Cs 0.05230769247626 0.98847237750622 0.82342859970632 132.905 30 Cs 0.55230769247626 0.51152762249378 0.67657140029368 132.905 31 Cs 0.94769230752374 0.48847237750622 0.17657140029368 132.905 32 Cs 0.44769230752374 0.01152762249378 0.32342859970632 132.905 33 Cs 0.94769230752374 0.01152762249378 0.17657140029368 132.905 34 Cs 0.44769230752374 0.48847237750622 0.32342859970632 132.905 35 Cs 0.05230769247626 0.51152762249378 0.82342859970632 132.905 36 Cs 0.55230769247626 0.98847237750622 0.67657140029368 132.905 37 Cs 0.41227501182076 0.75000000000000 0.04907228269761 132.905 38 Cs 0.91227501182076 0.75000000000000 0.45092771730239 132.905 39 Cs 0.58772498817924 0.25000000000000 0.95092771730239 132.905 40 Cs 0.08772498817924 0.25000000000000 0.54907228269761 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.050052780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.502748289999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.092795590000000 Atomic positions (fractional): 1 Cu 0.11660836737585 0.25000000000000 0.12427898011809 63.546 > 1 2 Cu 0.61660836737585 0.25000000000000 0.12427898011809 63.546 > 1 3 Cu 0.39407540423553 0.75000000000000 0.04795942038288 63.546 > 3 4 Cu 0.89407540423553 0.75000000000000 0.04795942038288 63.546 > 3 5 Cu 0.14407540423553 0.75000000000000 0.45204057961712 63.546 > 5 6 Cu 0.64407540423553 0.75000000000000 0.45204057961712 63.546 > 5 7 Cu 0.10592459576447 0.25000000000000 0.95204057961712 63.546 > 7 8 Cu 0.60592459576447 0.25000000000000 0.95204057961712 63.546 > 7 9 Cu 0.35592459576447 0.25000000000000 0.54795942038288 63.546 > 9 10 Cu 0.85592459576447 0.25000000000000 0.54795942038288 63.546 > 9 11 Cu 0.38339163262415 0.75000000000000 0.87572101988191 63.546 > 11 12 Cu 0.88339163262415 0.75000000000000 0.87572101988191 63.546 > 11 13 Cu 0.13339163262415 0.75000000000000 0.62427898011809 63.546 > 13 14 Cu 0.63339163262415 0.75000000000000 0.62427898011809 63.546 > 13 15 Cu 0.36660836737585 0.25000000000000 0.37572101988191 63.546 > 15 16 Cu 0.86660836737585 0.25000000000000 0.37572101988191 63.546 > 15 17 I 0.41986289350856 0.75000000000000 0.70746405520596 126.904 > 17 18 I 0.91986289350856 0.75000000000000 0.70746405520596 126.904 > 17 19 I 0.16986289350856 0.75000000000000 0.79253594479404 126.904 > 19 20 I 0.66986289350856 0.75000000000000 0.79253594479404 126.904 > 19 21 I 0.08013710649144 0.25000000000000 0.29253594479404 126.904 > 21 22 I 0.58013710649144 0.25000000000000 0.29253594479404 126.904 > 21 23 I 0.33013710649144 0.25000000000000 0.20746405520596 126.904 > 23 24 I 0.83013710649144 0.25000000000000 0.20746405520596 126.904 > 23 25 I 0.23103680587129 0.25000000000000 0.51131623331360 126.904 > 25 26 I 0.73103680587129 0.25000000000000 0.51131623331360 126.904 > 25 27 I 0.35260257542731 0.75000000000000 0.21722243858091 126.904 > 27 28 I 0.85260257542731 0.75000000000000 0.21722243858091 126.904 > 27 29 I 0.48103680587129 0.25000000000000 0.98868376668640 126.904 > 29 30 I 0.98103680587129 0.25000000000000 0.98868376668640 126.904 > 29 31 I 0.26896319412871 0.75000000000000 0.48868376668640 126.904 > 31 32 I 0.76896319412871 0.75000000000000 0.48868376668640 126.904 > 31 33 I 0.01896319412871 0.75000000000000 0.01131623331360 126.904 > 33 34 I 0.51896319412871 0.75000000000000 0.01131623331360 126.904 > 33 35 I 0.39739742457269 0.25000000000000 0.71722243858091 126.904 > 35 36 I 0.89739742457269 0.25000000000000 0.71722243858091 126.904 > 35 37 I 0.14739742457269 0.25000000000000 0.78277756141909 126.904 > 37 38 I 0.64739742457269 0.25000000000000 0.78277756141909 126.904 > 37 39 I 0.10260257542731 0.75000000000000 0.28277756141909 126.904 > 39 40 I 0.60260257542731 0.75000000000000 0.28277756141909 126.904 > 39 41 I 0.09744698464498 0.55989779130856 0.54762543360166 126.904 > 41 42 I 0.59744698464498 0.55989779130856 0.54762543360166 126.904 > 41 43 I 0.34744698464497 0.94010220869144 0.95237456639834 126.904 > 43 44 I 0.84744698464498 0.94010220869144 0.95237456639834 126.904 > 43 45 I 0.40255301535503 0.05989779130856 0.45237456639835 126.904 > 45 46 I 0.90255301535502 0.05989779130856 0.45237456639835 126.904 > 45 47 I 0.15255301535502 0.44010220869144 0.04762543360165 126.904 > 47 48 I 0.65255301535502 0.44010220869144 0.04762543360165 126.904 > 47 49 I 0.40255301535503 0.44010220869144 0.45237456639835 126.904 > 49 50 I 0.90255301535502 0.44010220869144 0.45237456639835 126.904 > 49 51 I 0.15255301535502 0.05989779130856 0.04762543360165 126.904 > 51 52 I 0.65255301535502 0.05989779130856 0.04762543360165 126.904 > 51 53 I 0.09744698464498 0.94010220869144 0.54762543360166 126.904 > 53 54 I 0.59744698464498 0.94010220869144 0.54762543360166 126.904 > 53 55 I 0.34744698464497 0.55989779130856 0.95237456639834 126.904 > 55 56 I 0.84744698464498 0.55989779130856 0.95237456639834 126.904 > 55 57 Cs 0.02615384623813 0.98847237750622 0.82342859970632 132.905 > 57 58 Cs 0.52615384623813 0.98847237750622 0.82342859970632 132.905 > 57 59 Cs 0.27615384623813 0.51152762249378 0.67657140029368 132.905 > 59 60 Cs 0.77615384623813 0.51152762249378 0.67657140029368 132.905 > 59 61 Cs 0.47384615376187 0.48847237750622 0.17657140029368 132.905 > 61 62 Cs 0.97384615376187 0.48847237750622 0.17657140029368 132.905 > 61 63 Cs 0.22384615376187 0.01152762249378 0.32342859970632 132.905 > 63 64 Cs 0.72384615376187 0.01152762249378 0.32342859970632 132.905 > 63 65 Cs 0.47384615376187 0.01152762249378 0.17657140029368 132.905 > 65 66 Cs 0.97384615376187 0.01152762249378 0.17657140029368 132.905 > 65 67 Cs 0.22384615376187 0.48847237750622 0.32342859970632 132.905 > 67 68 Cs 0.72384615376187 0.48847237750622 0.32342859970632 132.905 > 67 69 Cs 0.02615384623813 0.51152762249378 0.82342859970632 132.905 > 69 70 Cs 0.52615384623813 0.51152762249378 0.82342859970632 132.905 > 69 71 Cs 0.27615384623813 0.98847237750622 0.67657140029368 132.905 > 71 72 Cs 0.77615384623813 0.98847237750622 0.67657140029368 132.905 > 71 73 Cs 0.20613750591038 0.75000000000000 0.04907228269761 132.905 > 73 74 Cs 0.70613750591038 0.75000000000000 0.04907228269761 132.905 > 73 75 Cs 0.45613750591038 0.75000000000000 0.45092771730239 132.905 > 75 76 Cs 0.95613750591038 0.75000000000000 0.45092771730239 132.905 > 75 77 Cs 0.29386249408962 0.25000000000000 0.95092771730239 132.905 > 77 78 Cs 0.79386249408962 0.25000000000000 0.95092771730239 132.905 > 77 79 Cs 0.04386249408962 0.25000000000000 0.54907228269761 132.905 > 79 80 Cs 0.54386249408962 0.25000000000000 0.54907228269761 132.905 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7530359 0.0000000 0.0000000 0.0000000 3.8569466 0.0000000 0.0000000 0.0000000 3.9702701 -------------------------- Born effective charges -------------------------- 1 Cu 0.4155172 0.0000000 -0.0980479 0.0000000 0.8825537 0.0000000 -0.0358434 0.0000000 0.9510632 2 Cu 0.8125425 0.0000000 -0.0907708 0.0000000 0.7872257 0.0000000 -0.0181075 0.0000000 0.8845868 3 Cu 0.8125425 0.0000000 0.0907708 0.0000000 0.7872257 0.0000000 0.0181075 0.0000000 0.8845868 4 Cu 0.8125425 0.0000000 -0.0907708 0.0000000 0.7872257 0.0000000 -0.0181075 0.0000000 0.8845868 5 Cu 0.8125425 0.0000000 0.0907708 0.0000000 0.7872257 0.0000000 0.0181075 0.0000000 0.8845868 6 Cu 0.4155172 0.0000000 -0.0980479 0.0000000 0.8825537 0.0000000 -0.0358434 0.0000000 0.9510632 7 Cu 0.4155172 0.0000000 0.0980479 0.0000000 0.8825537 0.0000000 0.0358434 0.0000000 0.9510632 8 Cu 0.4155172 0.0000000 0.0980479 0.0000000 0.8825537 0.0000000 0.0358434 0.0000000 0.9510632 9 I -0.8991976 0.0000000 0.0219459 0.0000000 -0.9460257 0.0000000 0.0483629 0.0000000 -1.2945395 10 I -0.8991976 0.0000000 -0.0219459 0.0000000 -0.9460257 0.0000000 -0.0483629 0.0000000 -1.2945395 11 I -0.8991976 0.0000000 0.0219459 0.0000000 -0.9460257 0.0000000 0.0483629 0.0000000 -1.2945395 12 I -0.8991976 0.0000000 -0.0219459 0.0000000 -0.9460257 0.0000000 -0.0483629 0.0000000 -1.2945395 13 I -1.5191625 0.0000000 0.0666359 0.0000000 -1.0481872 0.0000000 0.0842626 0.0000000 -1.0726043 14 I -1.0714366 0.0000000 0.0050254 0.0000000 -0.9889857 0.0000000 -0.0243583 0.0000000 -1.2185606 15 I -1.5191625 0.0000000 -0.0666359 0.0000000 -1.0481872 0.0000000 -0.0842626 0.0000000 -1.0726043 16 I -1.5191625 0.0000000 0.0666359 0.0000000 -1.0481872 0.0000000 0.0842626 0.0000000 -1.0726043 17 I -1.5191625 0.0000000 -0.0666359 0.0000000 -1.0481872 0.0000000 -0.0842626 0.0000000 -1.0726043 18 I -1.0714366 0.0000000 -0.0050254 0.0000000 -0.9889857 0.0000000 0.0243583 0.0000000 -1.2185606 19 I -1.0714366 0.0000000 0.0050254 0.0000000 -0.9889857 0.0000000 -0.0243583 0.0000000 -1.2185606 20 I -1.0714366 0.0000000 -0.0050254 0.0000000 -0.9889857 0.0000000 0.0243583 0.0000000 -1.2185606 21 I -0.9178221 -0.2166024 0.0101320 -0.2110024 -1.4689317 0.0968692 0.0752949 0.1112551 -1.0114401 22 I -0.9178221 0.2166024 -0.0101320 0.2110024 -1.4689317 0.0968692 -0.0752949 0.1112551 -1.0114401 23 I -0.9178221 0.2166024 0.0101320 0.2110024 -1.4689317 -0.0968692 0.0752949 -0.1112551 -1.0114401 24 I -0.9178221 -0.2166024 -0.0101320 -0.2110024 -1.4689317 -0.0968692 -0.0752949 -0.1112551 -1.0114401 25 I -0.9178221 -0.2166024 0.0101320 -0.2110024 -1.4689317 0.0968692 0.0752949 0.1112551 -1.0114401 26 I -0.9178221 0.2166024 -0.0101320 0.2110024 -1.4689317 0.0968692 -0.0752949 0.1112551 -1.0114401 27 I -0.9178221 0.2166024 0.0101320 0.2110024 -1.4689317 -0.0968692 0.0752949 -0.1112551 -1.0114401 28 I -0.9178221 -0.2166024 -0.0101320 -0.2110024 -1.4689317 -0.0968692 -0.0752949 -0.1112551 -1.0114401 29 Cs 1.2366252 0.1618194 -0.0627423 0.1313126 1.4788446 0.1434307 -0.0452174 0.0773417 1.2513486 30 Cs 1.2366252 -0.1618194 0.0627423 -0.1313126 1.4788446 0.1434307 0.0452174 0.0773417 1.2513486 31 Cs 1.2366252 -0.1618194 -0.0627423 -0.1313126 1.4788446 -0.1434307 -0.0452174 -0.0773417 1.2513486 32 Cs 1.2366252 0.1618194 0.0627423 0.1313126 1.4788446 -0.1434307 0.0452174 -0.0773417 1.2513486 33 Cs 1.2366252 0.1618194 -0.0627423 0.1313126 1.4788446 0.1434307 -0.0452174 0.0773417 1.2513486 34 Cs 1.2366252 -0.1618194 0.0627423 -0.1313126 1.4788446 0.1434307 0.0452174 0.0773417 1.2513486 35 Cs 1.2366252 -0.1618194 -0.0627423 -0.1313126 1.4788446 -0.1434307 -0.0452174 -0.0773417 1.2513486 36 Cs 1.2366252 0.1618194 0.0627423 0.1313126 1.4788446 -0.1434307 0.0452174 -0.0773417 1.2513486 37 Cs 1.6241309 0.0000000 -0.0073947 0.0000000 1.2935933 0.0000000 -0.0901323 0.0000000 1.2702373 38 Cs 1.6241309 0.0000000 0.0073947 0.0000000 1.2935933 0.0000000 0.0901323 0.0000000 1.2702373 39 Cs 1.6241309 0.0000000 -0.0073947 0.0000000 1.2935933 0.0000000 -0.0901323 0.0000000 1.2702373 40 Cs 1.6241309 0.0000000 0.0073947 0.0000000 1.2935933 0.0000000 0.0901323 0.0000000 1.2702373 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yxy) -0.00000001 (yxy) -0.00000001 (yyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.35, Number of G-points: 299, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 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 0.414 ( 0.000 0.000 0.000) 0.000 0.489 ( 0.000 0.000 0.000) 0.000 0.492 ( 0.000 0.000 0.000) 0.000 0.541 ( 0.000 0.000 0.000) 0.000 0.551 ( 0.000 0.000 0.000) 0.000 0.557 ( 0.000 0.000 0.000) 0.000 0.572 ( 0.000 0.000 0.000) 0.000 0.631 ( 0.000 0.000 0.000) 0.000 0.637 ( 0.000 0.000 0.000) 0.000 0.650 ( 0.000 0.000 0.000) 0.000 0.713 ( 0.000 0.000 0.000) 0.000 0.756 ( 0.000 0.000 0.000) 0.000 0.769 ( 0.000 0.000 0.000) 0.000 0.778 ( 0.000 0.000 0.000) 0.000 0.791 ( 0.000 0.000 0.000) 0.000 0.831 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.888 ( 0.000 0.000 0.000) 0.000 0.903 ( 0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 0.955 ( 0.000 0.000 0.000) 0.000 0.963 ( 0.000 0.000 0.000) 0.000 0.984 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.033 ( 0.000 0.000 0.000) 0.000 1.053 ( 0.000 0.000 0.000) 0.000 1.079 ( 0.000 0.000 0.000) 0.000 1.082 ( 0.000 0.000 0.000) 0.000 1.137 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 0.000 0.000) 0.000 1.146 ( 0.000 0.000 0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.245 ( 0.000 0.000 0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.317 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 1.849 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 3.961 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.244 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.026 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.082 ( 0.000 0.000 0.000) 0.000 5.406 ( 0.000 0.000 0.000) 0.000 5.416 ( 0.000 0.000 0.000) 0.000 5.420 ( 0.000 0.000 0.000) 0.000 5.426 ( 0.000 0.000 0.000) 0.000 6.812 ( 0.000 0.000 0.000) 0.000 6.817 ( 0.000 0.000 0.000) 0.000 6.821 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.137 ( 6.948 0.000 0.000) 6.948 0.187 ( 9.093 0.000 0.000) 9.093 0.387 ( 10.381 0.000 0.000) 10.381 0.456 ( 3.902 0.000 0.000) 3.902 0.493 ( 6.309 0.000 0.000) 6.309 0.513 ( 1.390 0.000 0.000) 1.390 0.548 ( 0.856 0.000 0.000) 0.856 0.566 ( 0.752 0.000 0.000) 0.752 0.590 ( 1.660 0.000 0.000) 1.660 0.613 ( 1.668 0.000 0.000) 1.668 0.628 ( -0.319 0.000 0.000) 0.319 0.658 ( 1.405 0.000 0.000) 1.405 0.711 ( -0.154 0.000 0.000) 0.154 0.733 ( 7.201 0.000 0.000) 7.201 0.736 ( -1.475 0.000 0.000) 1.475 0.757 ( -0.882 0.000 0.000) 0.882 0.780 ( -1.062 0.000 0.000) 1.062 0.802 ( -6.119 0.000 0.000) 6.119 0.813 ( -1.118 0.000 0.000) 1.118 0.839 ( 5.895 0.000 0.000) 5.895 0.851 ( 1.536 0.000 0.000) 1.536 0.894 ( 0.300 0.000 0.000) 0.300 0.929 ( 1.602 0.000 0.000) 1.602 0.955 ( -0.796 0.000 0.000) 0.796 0.971 ( -0.476 0.000 0.000) 0.476 0.985 ( -1.030 0.000 0.000) 1.030 0.998 ( 1.287 0.000 0.000) 1.287 1.021 ( 2.918 0.000 0.000) 2.918 1.024 ( -3.056 0.000 0.000) 3.056 1.045 ( 0.446 0.000 0.000) 0.446 1.066 ( -0.781 0.000 0.000) 0.781 1.075 ( -0.421 0.000 0.000) 0.421 1.110 ( -1.249 0.000 0.000) 1.249 1.119 ( -0.217 0.000 0.000) 0.217 1.155 ( -1.120 0.000 0.000) 1.120 1.183 ( -2.396 0.000 0.000) 2.396 1.212 ( 3.640 0.000 0.000) 3.640 1.212 ( 0.875 0.000 0.000) 0.875 1.225 ( 3.652 0.000 0.000) 3.652 1.263 ( -0.893 0.000 0.000) 0.893 1.278 ( -2.689 0.000 0.000) 2.689 1.296 ( 1.288 0.000 0.000) 1.288 1.306 ( -4.119 0.000 0.000) 4.119 1.339 ( 1.134 0.000 0.000) 1.134 1.347 ( 2.085 0.000 0.000) 2.085 1.366 ( 1.382 0.000 0.000) 1.382 1.404 ( -0.009 0.000 0.000) 0.009 1.412 ( 1.334 0.000 0.000) 1.334 1.439 ( 1.643 0.000 0.000) 1.643 1.477 ( -1.784 0.000 0.000) 1.784 1.490 ( 0.338 0.000 0.000) 0.338 1.498 ( -0.572 0.000 0.000) 0.572 1.512 ( -1.537 0.000 0.000) 1.537 1.524 ( -0.562 0.000 0.000) 0.562 1.529 ( -1.252 0.000 0.000) 1.252 1.549 ( -1.381 0.000 0.000) 1.381 1.549 ( 1.012 0.000 0.000) 1.012 1.551 ( -0.779 0.000 0.000) 0.779 1.600 ( -1.984 0.000 0.000) 1.984 1.645 ( 1.624 0.000 0.000) 1.624 1.645 ( 0.702 0.000 0.000) 0.702 1.646 ( -5.441 0.000 0.000) 5.441 1.653 ( 1.406 0.000 0.000) 1.406 1.664 ( -0.065 0.000 0.000) 0.065 1.679 ( -0.516 0.000 0.000) 0.516 1.717 ( -1.919 0.000 0.000) 1.919 1.739 ( -1.055 0.000 0.000) 1.055 1.778 ( -6.596 0.000 0.000) 6.596 1.812 ( -0.866 0.000 0.000) 0.866 1.820 ( 2.014 0.000 0.000) 2.014 1.830 ( -4.177 0.000 0.000) 4.177 1.832 ( -0.646 0.000 0.000) 0.646 1.873 ( -1.861 0.000 0.000) 1.861 1.879 ( 0.425 0.000 0.000) 0.425 1.895 ( -0.324 0.000 0.000) 0.324 1.907 ( 0.161 0.000 0.000) 0.161 1.908 ( 1.887 0.000 0.000) 1.887 1.916 ( -0.375 0.000 0.000) 0.375 1.954 ( 1.167 0.000 0.000) 1.167 1.956 ( 0.041 0.000 0.000) 0.041 1.969 ( 0.509 0.000 0.000) 0.509 1.971 ( 0.131 0.000 0.000) 0.131 2.053 ( 3.587 0.000 0.000) 3.587 2.082 ( -0.329 0.000 0.000) 0.329 2.121 ( 5.282 0.000 0.000) 5.282 2.123 ( -0.994 0.000 0.000) 0.994 2.127 ( 4.957 0.000 0.000) 4.957 2.349 ( -0.730 0.000 0.000) 0.730 2.360 ( -1.150 0.000 0.000) 1.150 2.363 ( -0.694 0.000 0.000) 0.694 2.388 ( -0.464 0.000 0.000) 0.464 2.402 ( 0.055 0.000 0.000) 0.055 2.408 ( -0.105 0.000 0.000) 0.105 2.425 ( 0.161 0.000 0.000) 0.161 2.439 ( -0.181 0.000 0.000) 0.181 2.440 ( -2.397 0.000 0.000) 2.397 2.767 ( -0.206 0.000 0.000) 0.206 2.770 ( -0.348 0.000 0.000) 0.348 2.806 ( -0.427 0.000 0.000) 0.427 2.809 ( -0.639 0.000 0.000) 0.639 3.938 ( 0.048 0.000 0.000) 0.048 3.941 ( 0.105 0.000 0.000) 0.105 3.960 ( -0.168 0.000 0.000) 0.168 3.962 ( -0.312 0.000 0.000) 0.312 4.203 ( 0.244 0.000 0.000) 0.244 4.215 ( 0.004 0.000 0.000) 0.004 4.250 ( 0.600 0.000 0.000) 0.600 4.273 ( -0.048 0.000 0.000) 0.048 5.026 ( 0.041 0.000 0.000) 0.041 5.026 ( 0.017 0.000 0.000) 0.017 5.080 ( -0.014 0.000 0.000) 0.014 5.081 ( -0.055 0.000 0.000) 0.055 5.407 ( 0.094 0.000 0.000) 0.094 5.412 ( -0.179 0.000 0.000) 0.179 5.427 ( 0.511 0.000 0.000) 0.511 5.463 ( -0.463 0.000 0.000) 0.463 6.813 ( 0.062 0.000 0.000) 0.062 6.816 ( -0.027 0.000 0.000) 0.027 6.824 ( 0.219 0.000 0.000) 0.219 6.860 ( -0.656 0.000 0.000) 0.656 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 5.107 0.000 0.000) 5.107 0.346 ( -3.892 0.000 0.000) 3.892 0.357 ( 7.820 0.000 0.000) 7.820 0.485 ( -4.439 0.000 0.000) 4.439 0.569 ( 1.052 0.000 0.000) 1.052 0.580 ( 2.418 0.000 0.000) 2.418 0.586 ( -0.095 0.000 0.000) 0.095 0.602 ( 2.708 0.000 0.000) 2.708 0.637 ( -1.517 0.000 0.000) 1.517 0.650 ( -1.927 0.000 0.000) 1.927 0.660 ( 4.807 0.000 0.000) 4.807 0.695 ( 0.304 0.000 0.000) 0.304 0.708 ( 0.195 0.000 0.000) 0.195 0.730 ( 0.018 0.000 0.000) 0.018 0.736 ( -1.562 0.000 0.000) 1.562 0.750 ( -1.749 0.000 0.000) 1.749 0.755 ( 7.494 0.000 0.000) 7.494 0.794 ( 0.395 0.000 0.000) 0.395 0.881 ( 1.303 0.000 0.000) 1.303 0.889 ( 5.360 0.000 0.000) 5.360 0.896 ( -0.187 0.000 0.000) 0.187 0.940 ( -0.271 0.000 0.000) 0.271 0.941 ( -2.542 0.000 0.000) 2.542 0.953 ( -1.497 0.000 0.000) 1.497 0.956 ( 0.966 0.000 0.000) 0.966 0.968 ( -0.132 0.000 0.000) 0.132 0.983 ( 5.427 0.000 0.000) 5.427 1.029 ( 1.609 0.000 0.000) 1.609 1.038 ( -0.957 0.000 0.000) 0.957 1.057 ( -1.046 0.000 0.000) 1.046 1.066 ( 0.550 0.000 0.000) 0.550 1.077 ( 0.209 0.000 0.000) 0.209 1.102 ( 2.101 0.000 0.000) 2.101 1.127 ( 0.639 0.000 0.000) 0.639 1.148 ( -0.254 0.000 0.000) 0.254 1.159 ( 1.131 0.000 0.000) 1.131 1.201 ( -2.351 0.000 0.000) 2.351 1.210 ( -1.749 0.000 0.000) 1.749 1.214 ( -3.875 0.000 0.000) 3.875 1.221 ( -2.599 0.000 0.000) 2.599 1.296 ( 2.562 0.000 0.000) 2.562 1.303 ( 2.415 0.000 0.000) 2.415 1.322 ( 0.473 0.000 0.000) 0.473 1.343 ( -1.266 0.000 0.000) 1.266 1.378 ( 0.767 0.000 0.000) 0.767 1.378 ( 0.796 0.000 0.000) 0.796 1.413 ( 0.956 0.000 0.000) 0.956 1.424 ( -1.359 0.000 0.000) 1.359 1.427 ( -0.397 0.000 0.000) 0.397 1.446 ( -2.920 0.000 0.000) 2.920 1.481 ( 0.870 0.000 0.000) 0.870 1.485 ( -0.500 0.000 0.000) 0.500 1.514 ( 0.863 0.000 0.000) 0.863 1.521 ( 0.205 0.000 0.000) 0.205 1.525 ( -0.820 0.000 0.000) 0.820 1.530 ( -1.042 0.000 0.000) 1.042 1.542 ( -0.838 0.000 0.000) 0.838 1.553 ( -1.628 0.000 0.000) 1.628 1.558 ( 0.744 0.000 0.000) 0.744 1.570 ( 1.047 0.000 0.000) 1.047 1.646 ( -3.332 0.000 0.000) 3.332 1.654 ( -4.823 0.000 0.000) 4.823 1.660 ( 0.568 0.000 0.000) 0.568 1.662 ( 0.101 0.000 0.000) 0.101 1.666 ( 0.343 0.000 0.000) 0.343 1.669 ( -0.352 0.000 0.000) 0.352 1.690 ( 2.112 0.000 0.000) 2.112 1.746 ( -2.962 0.000 0.000) 2.962 1.749 ( 0.174 0.000 0.000) 0.174 1.777 ( -2.176 0.000 0.000) 2.176 1.834 ( 0.696 0.000 0.000) 0.696 1.847 ( 0.017 0.000 0.000) 0.017 1.859 ( 0.785 0.000 0.000) 0.785 1.878 ( -0.593 0.000 0.000) 0.593 1.900 ( 1.139 0.000 0.000) 1.139 1.921 ( 0.343 0.000 0.000) 0.343 1.921 ( 0.532 0.000 0.000) 0.532 1.922 ( -0.536 0.000 0.000) 0.536 1.954 ( -0.024 0.000 0.000) 0.024 1.965 ( 0.643 0.000 0.000) 0.643 1.967 ( -0.727 0.000 0.000) 0.727 1.972 ( -0.091 0.000 0.000) 0.091 2.081 ( 0.416 0.000 0.000) 0.416 2.099 ( -1.265 0.000 0.000) 1.265 2.159 ( 5.381 0.000 0.000) 5.381 2.199 ( 1.845 0.000 0.000) 1.845 2.219 ( 4.168 0.000 0.000) 4.168 2.306 ( -4.162 0.000 0.000) 4.162 2.334 ( -0.711 0.000 0.000) 0.711 2.342 ( -1.249 0.000 0.000) 1.249 2.382 ( 0.045 0.000 0.000) 0.045 2.395 ( -1.489 0.000 0.000) 1.489 2.404 ( 0.100 0.000 0.000) 0.100 2.406 ( -0.113 0.000 0.000) 0.113 2.429 ( 0.237 0.000 0.000) 0.237 2.434 ( -0.268 0.000 0.000) 0.268 2.763 ( -0.122 0.000 0.000) 0.122 2.764 ( -0.209 0.000 0.000) 0.209 2.797 ( -0.303 0.000 0.000) 0.303 2.797 ( -0.353 0.000 0.000) 0.353 3.940 ( 0.151 0.000 0.000) 0.151 3.942 ( 0.019 0.000 0.000) 0.019 3.956 ( -0.213 0.000 0.000) 0.213 3.956 ( -0.176 0.000 0.000) 0.176 4.209 ( 0.298 0.000 0.000) 0.298 4.213 ( -0.136 0.000 0.000) 0.136 4.263 ( 0.564 0.000 0.000) 0.564 4.271 ( -0.236 0.000 0.000) 0.236 5.026 ( 0.017 0.000 0.000) 0.017 5.026 ( 0.018 0.000 0.000) 0.018 5.080 ( 0.003 0.000 0.000) 0.003 5.080 ( -0.043 0.000 0.000) 0.043 5.409 ( 0.070 0.000 0.000) 0.070 5.410 ( -0.065 0.000 0.000) 0.065 5.439 ( 0.604 0.000 0.000) 0.604 5.451 ( -0.633 0.000 0.000) 0.633 6.814 ( 0.077 0.000 0.000) 0.077 6.815 ( -0.053 0.000 0.000) 0.053 6.831 ( 0.540 0.000 0.000) 0.540 6.845 ( -0.808 0.000 0.000) 0.808 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.190 ( 0.000 8.178 0.000) 8.178 0.240 ( 0.000 11.036 0.000) 11.036 0.385 ( 0.000 -1.814 0.000) 1.814 0.464 ( 0.000 17.650 0.000) 17.650 0.495 ( 0.000 -3.430 0.000) 3.430 0.515 ( 0.000 -2.609 0.000) 2.609 0.516 ( 0.000 3.134 0.000) 3.134 0.539 ( 0.000 0.901 0.000) 0.901 0.609 ( 0.000 2.976 0.000) 2.976 0.636 ( 0.000 -1.434 0.000) 1.434 0.674 ( 0.000 9.961 0.000) 9.961 0.676 ( 0.000 2.742 0.000) 2.742 0.698 ( 0.000 3.226 0.000) 3.226 0.701 ( 0.000 -3.861 0.000) 3.861 0.761 ( 0.000 4.017 0.000) 4.017 0.763 ( 0.000 1.400 0.000) 1.400 0.773 ( 0.000 -1.440 0.000) 1.440 0.818 ( 0.000 0.859 0.000) 0.859 0.835 ( 0.000 1.775 0.000) 1.775 0.845 ( 0.000 -3.880 0.000) 3.880 0.849 ( 0.000 1.576 0.000) 1.576 0.856 ( 0.000 -4.387 0.000) 4.387 0.915 ( 0.000 1.893 0.000) 1.893 0.945 ( 0.000 -0.048 0.000) 0.048 0.948 ( 0.000 -3.301 0.000) 3.301 0.964 ( 0.000 2.852 0.000) 2.852 0.991 ( 0.000 -2.857 0.000) 2.857 1.034 ( 0.000 1.950 0.000) 1.950 1.053 ( 0.000 1.354 0.000) 1.354 1.056 ( 0.000 2.198 0.000) 2.198 1.093 ( 0.000 0.637 0.000) 0.637 1.137 ( 0.000 -0.225 0.000) 0.225 1.149 ( 0.000 0.595 0.000) 0.595 1.150 ( 0.000 1.267 0.000) 1.267 1.152 ( 0.000 0.864 0.000) 0.864 1.186 ( 0.000 -2.459 0.000) 2.459 1.208 ( 0.000 1.774 0.000) 1.774 1.214 ( 0.000 1.924 0.000) 1.924 1.220 ( 0.000 1.787 0.000) 1.787 1.229 ( 0.000 0.535 0.000) 0.535 1.280 ( 0.000 -0.935 0.000) 0.935 1.300 ( 0.000 0.189 0.000) 0.189 1.301 ( 0.000 -1.736 0.000) 1.736 1.319 ( 0.000 1.076 0.000) 1.076 1.326 ( 0.000 -0.129 0.000) 0.129 1.360 ( 0.000 -0.870 0.000) 0.870 1.383 ( 0.000 -0.996 0.000) 0.996 1.423 ( 0.000 -0.249 0.000) 0.249 1.431 ( 0.000 -2.549 0.000) 2.549 1.435 ( 0.000 6.137 0.000) 6.137 1.465 ( 0.000 -0.790 0.000) 0.790 1.491 ( 0.000 -0.651 0.000) 0.651 1.526 ( 0.000 -0.052 0.000) 0.052 1.540 ( 0.000 -0.544 0.000) 0.544 1.556 ( 0.000 2.786 0.000) 2.786 1.567 ( 0.000 -2.293 0.000) 2.293 1.574 ( 0.000 0.162 0.000) 0.162 1.594 ( 0.000 1.918 0.000) 1.918 1.597 ( 0.000 1.914 0.000) 1.914 1.621 ( 0.000 2.456 0.000) 2.456 1.626 ( 0.000 1.322 0.000) 1.322 1.663 ( 0.000 -0.155 0.000) 0.155 1.677 ( 0.000 1.683 0.000) 1.683 1.681 ( 0.000 -0.951 0.000) 0.951 1.699 ( 0.000 0.484 0.000) 0.484 1.720 ( 0.000 -4.200 0.000) 4.200 1.727 ( 0.000 -1.098 0.000) 1.098 1.749 ( 0.000 -1.309 0.000) 1.309 1.790 ( 0.000 -4.234 0.000) 4.234 1.813 ( 0.000 -1.416 0.000) 1.416 1.846 ( 0.000 -3.875 0.000) 3.875 1.852 ( 0.000 -1.339 0.000) 1.339 1.882 ( 0.000 0.475 0.000) 0.475 1.883 ( 0.000 0.942 0.000) 0.942 1.893 ( 0.000 -0.595 0.000) 0.595 1.923 ( 0.000 0.313 0.000) 0.313 1.927 ( 0.000 -0.654 0.000) 0.654 1.937 ( 0.000 -0.150 0.000) 0.150 1.937 ( 0.000 -0.284 0.000) 0.284 1.945 ( 0.000 -0.948 0.000) 0.948 1.962 ( 0.000 -0.219 0.000) 0.219 2.001 ( 0.000 -4.645 0.000) 4.645 2.029 ( 0.000 0.337 0.000) 0.337 2.032 ( 0.000 -0.209 0.000) 0.209 2.050 ( 0.000 -1.024 0.000) 1.024 2.055 ( 0.000 -0.700 0.000) 0.700 2.114 ( 0.000 0.446 0.000) 0.446 2.267 ( 0.000 -2.865 0.000) 2.865 2.377 ( 0.000 0.532 0.000) 0.532 2.378 ( 0.000 0.563 0.000) 0.563 2.392 ( 0.000 -0.098 0.000) 0.098 2.399 ( 0.000 -0.291 0.000) 0.291 2.413 ( 0.000 0.255 0.000) 0.255 2.422 ( 0.000 -0.118 0.000) 0.118 2.464 ( 0.000 0.428 0.000) 0.428 2.516 ( 0.000 -2.034 0.000) 2.034 2.774 ( 0.000 0.415 0.000) 0.415 2.787 ( 0.000 0.868 0.000) 0.868 2.802 ( 0.000 -0.688 0.000) 0.688 2.802 ( 0.000 0.155 0.000) 0.155 3.948 ( 0.000 0.768 0.000) 0.768 3.951 ( 0.000 1.044 0.000) 1.044 3.964 ( 0.000 0.149 0.000) 0.149 3.971 ( 0.000 0.332 0.000) 0.332 4.204 ( 0.000 0.279 0.000) 0.279 4.218 ( 0.000 0.341 0.000) 0.341 4.221 ( 0.000 -0.341 0.000) 0.341 4.239 ( 0.000 -0.406 0.000) 0.406 5.038 ( 0.000 1.039 0.000) 1.039 5.077 ( 0.000 -0.445 0.000) 0.445 5.088 ( 0.000 0.744 0.000) 0.744 5.136 ( 0.000 -0.973 0.000) 0.973 5.408 ( 0.000 0.223 0.000) 0.223 5.416 ( 0.000 0.029 0.000) 0.029 5.419 ( 0.000 -0.075 0.000) 0.075 5.422 ( 0.000 -0.291 0.000) 0.291 6.813 ( 0.000 0.124 0.000) 0.124 6.820 ( 0.000 -0.114 0.000) 0.114 6.823 ( 0.000 0.551 0.000) 0.551 6.858 ( 0.000 -0.761 0.000) 0.761 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.232 ( 3.947 6.673 0.000) 7.752 0.362 ( 5.684 8.322 0.000) 10.078 0.452 ( 5.115 -2.460 0.000) 5.676 0.470 ( -1.751 2.948 0.000) 3.429 0.508 ( 1.003 -3.110 0.000) 3.268 0.532 ( 3.353 6.719 0.000) 7.509 0.533 ( 1.641 -2.347 0.000) 2.864 0.583 ( 5.367 3.809 0.000) 6.581 0.616 ( 0.486 2.599 0.000) 2.645 0.656 ( -1.139 6.019 0.000) 6.126 0.658 ( 1.577 -1.490 0.000) 2.169 0.691 ( 1.641 4.438 0.000) 4.732 0.742 ( -0.289 -2.171 0.000) 2.190 0.750 ( 1.745 1.766 0.000) 2.483 0.754 ( 0.660 2.284 0.000) 2.378 0.769 ( 1.188 3.504 0.000) 3.700 0.789 ( 4.446 -1.866 0.000) 4.821 0.812 ( -0.090 2.062 0.000) 2.064 0.822 ( 0.772 0.133 0.000) 0.784 0.850 ( -3.215 1.525 0.000) 3.559 0.856 ( 1.479 0.680 0.000) 1.628 0.879 ( 1.772 -3.775 0.000) 4.170 0.891 ( 1.390 1.932 0.000) 2.380 0.921 ( -0.414 0.975 0.000) 1.060 0.948 ( 0.031 -3.199 0.000) 3.199 0.984 ( -1.047 -2.911 0.000) 3.093 1.025 ( -0.832 3.246 0.000) 3.351 1.033 ( 3.149 0.709 0.000) 3.228 1.048 ( -0.056 1.630 0.000) 1.631 1.056 ( -0.200 2.309 0.000) 2.318 1.093 ( -0.114 1.400 0.000) 1.405 1.130 ( -0.790 1.084 0.000) 1.341 1.139 ( -0.527 1.113 0.000) 1.232 1.145 ( 0.089 2.321 0.000) 2.322 1.159 ( -0.047 0.376 0.000) 0.379 1.179 ( -1.199 -1.032 0.000) 1.582 1.206 ( -0.475 0.254 0.000) 0.539 1.216 ( 0.541 -0.456 0.000) 0.707 1.229 ( 0.422 0.948 0.000) 1.038 1.236 ( 0.227 -2.565 0.000) 2.575 1.274 ( -0.328 0.372 0.000) 0.496 1.278 ( 1.324 1.048 0.000) 1.688 1.314 ( 0.782 -2.615 0.000) 2.730 1.343 ( -0.029 -0.875 0.000) 0.875 1.351 ( -0.003 2.676 0.000) 2.676 1.358 ( 1.851 0.647 0.000) 1.961 1.383 ( 0.838 -0.321 0.000) 0.897 1.433 ( 0.798 1.778 0.000) 1.949 1.434 ( 0.544 -1.118 0.000) 1.244 1.453 ( -0.614 0.445 0.000) 0.759 1.471 ( 1.115 0.039 0.000) 1.116 1.499 ( 0.798 -0.454 0.000) 0.918 1.505 ( -0.824 0.425 0.000) 0.927 1.544 ( -0.087 -1.038 0.000) 1.041 1.547 ( -1.630 1.453 0.000) 2.184 1.550 ( -1.184 2.095 0.000) 2.407 1.578 ( -1.576 2.202 0.000) 2.708 1.584 ( 0.798 -0.516 0.000) 0.950 1.595 ( -0.191 1.964 0.000) 1.973 1.616 ( 0.281 0.313 0.000) 0.421 1.633 ( -2.313 -0.447 0.000) 2.356 1.651 ( -1.382 -0.454 0.000) 1.455 1.662 ( -0.040 0.057 0.000) 0.070 1.672 ( -0.348 0.232 0.000) 0.418 1.681 ( -0.127 0.086 0.000) 0.153 1.716 ( -1.546 -1.223 0.000) 1.972 1.718 ( 0.113 -0.177 0.000) 0.210 1.761 ( 0.010 -1.231 0.000) 1.231 1.790 ( -4.106 -0.795 0.000) 4.183 1.794 ( 0.405 -3.774 0.000) 3.795 1.821 ( -0.497 -1.325 0.000) 1.415 1.829 ( -3.864 -0.114 0.000) 3.866 1.852 ( 0.178 -3.324 0.000) 3.329 1.866 ( -0.727 -1.018 0.000) 1.251 1.876 ( -2.090 -2.000 0.000) 2.893 1.898 ( -1.762 -1.419 0.000) 2.262 1.912 ( -0.622 -1.984 0.000) 2.079 1.925 ( 1.473 0.932 0.000) 1.743 1.931 ( 0.077 0.263 0.000) 0.275 1.952 ( 0.825 -1.552 0.000) 1.758 1.963 ( -0.571 -0.649 0.000) 0.864 2.014 ( 0.315 -4.420 0.000) 4.431 2.025 ( -3.229 2.803 0.000) 4.276 2.066 ( 4.324 0.915 0.000) 4.420 2.079 ( -2.176 -1.305 0.000) 2.537 2.116 ( 4.654 -1.005 0.000) 4.762 2.124 ( 5.164 0.757 0.000) 5.220 2.268 ( 0.772 -3.947 0.000) 4.022 2.366 ( -1.092 0.638 0.000) 1.264 2.371 ( -0.739 0.526 0.000) 0.907 2.386 ( -0.580 -0.153 0.000) 0.600 2.402 ( -0.177 -0.589 0.000) 0.615 2.412 ( -0.020 0.333 0.000) 0.333 2.425 ( 0.288 -0.068 0.000) 0.296 2.446 ( -1.623 0.689 0.000) 1.763 2.485 ( -2.112 0.162 0.000) 2.118 2.772 ( -0.176 0.436 0.000) 0.470 2.779 ( -0.517 0.743 0.000) 0.905 2.798 ( -0.313 -0.597 0.000) 0.674 2.801 ( -0.351 -0.307 0.000) 0.466 3.948 ( 0.004 0.729 0.000) 0.729 3.951 ( -0.006 0.863 0.000) 0.863 3.962 ( -0.154 0.165 0.000) 0.226 3.966 ( -0.362 0.321 0.000) 0.484 4.207 ( 0.315 0.365 0.000) 0.482 4.219 ( 0.043 0.384 0.000) 0.387 4.241 ( 1.120 -1.443 0.000) 1.827 4.244 ( 0.438 -0.541 0.000) 0.696 5.039 ( 0.053 1.038 0.000) 1.040 5.077 ( -1.778 1.452 0.000) 2.296 5.077 ( -0.003 -0.410 0.000) 0.410 5.092 ( -1.209 0.986 0.000) 1.561 5.410 ( 0.140 0.288 0.000) 0.320 5.414 ( -0.091 0.163 0.000) 0.187 5.425 ( 0.393 -0.227 0.000) 0.454 5.439 ( 0.604 -1.232 0.000) 1.372 6.814 ( 0.076 0.136 0.000) 0.156 6.822 ( -0.099 0.481 0.000) 0.491 6.822 ( 0.191 -0.143 0.000) 0.239 6.853 ( -0.537 -0.653 0.000) 0.846 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 3.759 4.669 0.000) 5.994 0.376 ( -2.322 3.785 0.000) 4.441 0.485 ( 2.203 6.664 0.000) 7.019 0.510 ( -0.010 0.799 0.000) 0.799 0.525 ( 1.128 -3.533 0.000) 3.709 0.543 ( -0.614 -1.564 0.000) 1.680 0.604 ( 4.767 -3.443 0.000) 5.880 0.618 ( 0.489 1.582 0.000) 1.656 0.632 ( -0.963 4.381 0.000) 4.485 0.673 ( -1.309 -2.410 0.000) 2.743 0.683 ( 0.915 1.157 0.000) 1.476 0.716 ( -1.765 4.186 0.000) 4.543 0.743 ( 1.162 1.745 0.000) 2.096 0.748 ( 1.384 2.529 0.000) 2.883 0.764 ( 0.488 2.164 0.000) 2.219 0.784 ( -1.736 4.411 0.000) 4.741 0.810 ( 2.488 0.693 0.000) 2.583 0.838 ( 2.689 2.170 0.000) 3.455 0.871 ( -0.540 -0.574 0.000) 0.788 0.873 ( 1.493 -2.546 0.000) 2.952 0.892 ( 2.172 -2.818 0.000) 3.557 0.904 ( 0.713 -2.785 0.000) 2.875 0.907 ( -1.008 -0.113 0.000) 1.014 0.937 ( -0.872 -1.094 0.000) 1.399 0.968 ( 2.676 3.245 0.000) 4.206 0.980 ( 3.750 3.289 0.000) 4.988 1.020 ( 1.216 3.293 0.000) 3.510 1.048 ( 0.217 1.651 0.000) 1.665 1.057 ( 0.303 1.739 0.000) 1.765 1.075 ( -0.592 1.347 0.000) 1.471 1.083 ( 0.334 0.307 0.000) 0.453 1.112 ( -1.878 1.232 0.000) 2.245 1.125 ( 0.560 1.162 0.000) 1.290 1.144 ( -0.583 2.194 0.000) 2.271 1.163 ( 1.011 0.250 0.000) 1.041 1.173 ( 1.096 0.795 0.000) 1.354 1.198 ( -1.861 -0.255 0.000) 1.878 1.210 ( 0.714 0.498 0.000) 0.871 1.220 ( -1.412 1.430 0.000) 2.009 1.232 ( -0.614 -1.612 0.000) 1.725 1.294 ( 1.249 0.645 0.000) 1.406 1.315 ( -0.628 -3.216 0.000) 3.277 1.327 ( -0.197 -2.765 0.000) 2.772 1.334 ( 2.867 2.259 0.000) 3.650 1.358 ( -1.952 0.169 0.000) 1.959 1.361 ( 0.544 2.794 0.000) 2.847 1.417 ( 1.895 0.777 0.000) 2.049 1.428 ( -0.660 0.444 0.000) 0.795 1.431 ( -1.418 0.956 0.000) 1.710 1.448 ( -1.307 0.521 0.000) 1.408 1.474 ( 1.323 -0.183 0.000) 1.336 1.497 ( -0.415 0.819 0.000) 0.918 1.511 ( -0.980 -0.612 0.000) 1.155 1.511 ( -2.031 0.153 0.000) 2.037 1.542 ( 0.760 1.497 0.000) 1.679 1.545 ( 1.012 1.470 0.000) 1.784 1.564 ( 1.330 0.738 0.000) 1.521 1.572 ( -1.349 1.877 0.000) 2.312 1.575 ( -0.846 1.518 0.000) 1.738 1.587 ( -0.426 1.429 0.000) 1.491 1.634 ( -2.076 -0.712 0.000) 2.195 1.635 ( -1.665 -0.676 0.000) 1.797 1.657 ( 0.454 -0.897 0.000) 1.006 1.668 ( 0.318 0.111 0.000) 0.337 1.674 ( -0.713 0.641 0.000) 0.958 1.675 ( -0.320 0.359 0.000) 0.481 1.710 ( -0.200 0.686 0.000) 0.715 1.741 ( 1.152 -0.748 0.000) 1.374 1.748 ( -3.097 -0.317 0.000) 3.113 1.777 ( -1.864 0.124 0.000) 1.868 1.795 ( 0.534 -3.033 0.000) 3.079 1.822 ( 1.946 -1.979 0.000) 2.776 1.832 ( -2.031 -3.052 0.000) 3.666 1.861 ( -0.363 -2.372 0.000) 2.400 1.868 ( 0.776 -5.408 0.000) 5.463 1.885 ( -1.065 -3.227 0.000) 3.398 1.911 ( 0.717 -0.731 0.000) 1.024 1.930 ( -0.661 -0.446 0.000) 0.797 1.938 ( 0.072 -0.458 0.000) 0.464 1.955 ( -2.018 1.203 0.000) 2.350 1.960 ( 0.698 0.447 0.000) 0.828 1.966 ( 0.020 -1.350 0.000) 1.350 2.015 ( 0.133 -3.850 0.000) 3.853 2.035 ( -1.864 -3.035 0.000) 3.561 2.171 ( 4.893 0.620 0.000) 4.932 2.203 ( 1.933 0.412 0.000) 1.976 2.205 ( 4.043 -1.017 0.000) 4.169 2.272 ( -1.599 -2.294 0.000) 2.797 2.341 ( -0.740 0.641 0.000) 0.979 2.350 ( -1.204 0.554 0.000) 1.325 2.374 ( -0.520 -0.547 0.000) 0.754 2.379 ( -1.452 -0.834 0.000) 1.674 2.414 ( 0.183 0.564 0.000) 0.593 2.421 ( -0.589 0.892 0.000) 1.069 2.434 ( 0.605 0.115 0.000) 0.616 2.451 ( -1.223 0.450 0.000) 1.303 2.769 ( -0.082 0.481 0.000) 0.488 2.771 ( -0.267 0.553 0.000) 0.615 2.792 ( -0.207 -0.422 0.000) 0.470 2.793 ( -0.293 -0.345 0.000) 0.452 3.949 ( 0.109 0.640 0.000) 0.650 3.951 ( -0.028 0.640 0.000) 0.641 3.959 ( -0.151 0.216 0.000) 0.263 3.959 ( -0.245 0.284 0.000) 0.375 4.214 ( 0.328 0.473 0.000) 0.576 4.219 ( -0.105 0.463 0.000) 0.474 4.252 ( 0.319 -0.841 0.000) 0.899 4.254 ( 0.230 -1.218 0.000) 1.239 5.041 ( 0.193 1.128 0.000) 1.145 5.049 ( -0.746 1.517 0.000) 1.691 5.078 ( 0.098 -0.279 0.000) 0.296 5.082 ( -0.297 0.050 0.000) 0.301 5.412 ( 0.074 0.344 0.000) 0.351 5.413 ( -0.014 0.293 0.000) 0.293 5.433 ( 0.438 -0.450 0.000) 0.628 5.441 ( -0.266 -0.790 0.000) 0.834 6.816 ( 0.131 0.195 0.000) 0.235 6.819 ( -0.142 0.327 0.000) 0.357 6.828 ( 0.457 -0.236 0.000) 0.515 6.840 ( -0.671 -0.426 0.000) 0.795 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 0.000 -4.243 0.000) 4.243 0.334 ( 0.000 4.243 0.000) 4.243 0.456 ( 0.000 -0.852 0.000) 0.852 0.456 ( 0.000 0.852 0.000) 0.852 0.469 ( 0.000 -9.375 0.000) 9.375 0.469 ( 0.000 9.375 0.000) 9.375 0.550 ( 0.000 -0.323 0.000) 0.323 0.550 ( 0.000 0.323 0.000) 0.323 0.661 ( 0.000 -2.376 0.000) 2.376 0.661 ( 0.000 2.376 0.000) 2.376 0.732 ( 0.000 -4.970 0.000) 4.970 0.732 ( 0.000 4.970 0.000) 4.970 0.747 ( 0.000 -1.418 0.000) 1.418 0.747 ( 0.000 1.418 0.000) 1.418 0.755 ( 0.000 -3.503 0.000) 3.503 0.755 ( 0.000 3.503 0.000) 3.503 0.814 ( 0.000 -1.797 0.000) 1.797 0.814 ( 0.000 1.797 0.000) 1.797 0.856 ( 0.000 -3.721 0.000) 3.721 0.856 ( 0.000 3.721 0.000) 3.721 0.898 ( 0.000 -0.115 0.000) 0.115 0.898 ( 0.000 0.115 0.000) 0.115 0.926 ( 0.000 -0.653 0.000) 0.653 0.926 ( 0.000 0.653 0.000) 0.653 0.964 ( 0.000 -11.646 0.000) 11.646 0.964 ( 0.000 -1.658 0.000) 1.658 0.964 ( 0.000 1.657 0.000) 1.657 0.964 ( 0.000 11.645 0.000) 11.645 1.085 ( 0.000 -1.627 0.000) 1.627 1.085 ( 0.000 1.627 0.000) 1.627 1.091 ( 0.000 -1.730 0.000) 1.730 1.091 ( 0.000 1.730 0.000) 1.730 1.124 ( 0.000 -0.173 0.000) 0.173 1.124 ( 0.000 0.173 0.000) 0.173 1.153 ( 0.000 -0.448 0.000) 0.448 1.153 ( 0.000 0.448 0.000) 0.448 1.236 ( 0.000 -0.555 0.000) 0.555 1.236 ( 0.000 0.555 0.000) 0.555 1.252 ( 0.000 -0.714 0.000) 0.714 1.252 ( 0.000 0.714 0.000) 0.714 1.264 ( 0.000 -0.442 0.000) 0.442 1.264 ( 0.000 0.442 0.000) 0.442 1.340 ( 0.000 -0.704 0.000) 0.704 1.340 ( 0.000 0.704 0.000) 0.704 1.380 ( 0.000 -0.804 0.000) 0.804 1.380 ( 0.000 0.804 0.000) 0.804 1.391 ( 0.000 -3.864 0.000) 3.864 1.391 ( 0.000 3.864 0.000) 3.864 1.451 ( 0.000 -7.116 0.000) 7.116 1.451 ( 0.000 7.116 0.000) 7.116 1.469 ( 0.000 -0.995 0.000) 0.995 1.469 ( 0.000 0.995 0.000) 0.995 1.532 ( 0.000 -0.219 0.000) 0.219 1.532 ( 0.000 0.219 0.000) 0.219 1.580 ( 0.000 -5.134 0.000) 5.134 1.580 ( 0.000 5.134 0.000) 5.134 1.591 ( 0.000 -1.667 0.000) 1.667 1.591 ( 0.000 1.667 0.000) 1.667 1.629 ( 0.000 -3.659 0.000) 3.659 1.629 ( 0.000 3.659 0.000) 3.659 1.662 ( 0.000 -0.258 0.000) 0.258 1.662 ( 0.000 0.258 0.000) 0.258 1.668 ( 0.000 -0.513 0.000) 0.513 1.668 ( 0.000 0.513 0.000) 0.513 1.710 ( 0.000 -0.420 0.000) 0.420 1.710 ( 0.000 0.420 0.000) 0.420 1.730 ( 0.000 -3.644 0.000) 3.644 1.730 ( 0.000 3.644 0.000) 3.644 1.763 ( 0.000 -1.146 0.000) 1.146 1.763 ( 0.000 1.146 0.000) 1.146 1.765 ( 0.000 -4.160 0.000) 4.160 1.765 ( 0.000 4.160 0.000) 4.160 1.885 ( 0.000 -0.501 0.000) 0.501 1.885 ( 0.000 0.501 0.000) 0.501 1.888 ( 0.000 -0.139 0.000) 0.139 1.888 ( 0.000 0.139 0.000) 0.139 1.932 ( 0.000 -0.347 0.000) 0.347 1.932 ( 0.000 0.347 0.000) 0.347 1.939 ( 0.000 -0.091 0.000) 0.091 1.939 ( 0.000 0.091 0.000) 0.091 1.952 ( 0.000 -0.218 0.000) 0.218 1.952 ( 0.000 0.218 0.000) 0.218 2.035 ( 0.000 -0.480 0.000) 0.480 2.035 ( 0.000 0.480 0.000) 0.480 2.039 ( 0.000 -0.664 0.000) 0.664 2.039 ( 0.000 0.664 0.000) 0.664 2.183 ( 0.000 -4.445 0.000) 4.445 2.183 ( 0.000 4.445 0.000) 4.445 2.388 ( 0.000 -0.326 0.000) 0.326 2.388 ( 0.000 0.326 0.000) 0.326 2.389 ( 0.000 -0.551 0.000) 0.551 2.389 ( 0.000 0.551 0.000) 0.551 2.418 ( 0.000 -0.224 0.000) 0.224 2.418 ( 0.000 0.224 0.000) 0.224 2.480 ( 0.000 -1.132 0.000) 1.132 2.480 ( 0.000 1.132 0.000) 1.132 2.786 ( 0.000 -0.654 0.000) 0.654 2.786 ( 0.000 0.654 0.000) 0.654 2.801 ( 0.000 -0.322 0.000) 0.322 2.801 ( 0.000 0.322 0.000) 0.322 3.962 ( 0.000 -0.393 0.000) 0.393 3.962 ( 0.000 0.393 0.000) 0.393 3.970 ( 0.000 -0.498 0.000) 0.498 3.970 ( 0.000 0.498 0.000) 0.498 4.212 ( 0.000 -0.439 0.000) 0.439 4.212 ( 0.000 0.439 0.000) 0.439 4.228 ( 0.000 -0.529 0.000) 0.529 4.228 ( 0.000 0.529 0.000) 0.529 5.062 ( 0.000 -0.975 0.000) 0.975 5.062 ( 0.000 0.975 0.000) 0.975 5.110 ( 0.000 -1.201 0.000) 1.201 5.110 ( 0.000 1.201 0.000) 1.201 5.415 ( 0.000 -0.354 0.000) 0.354 5.415 ( 0.000 0.354 0.000) 0.354 5.417 ( 0.000 -0.075 0.000) 0.075 5.417 ( 0.000 0.075 0.000) 0.075 6.817 ( 0.000 -0.167 0.000) 0.167 6.817 ( 0.000 0.167 0.000) 0.167 6.839 ( 0.000 -0.905 0.000) 0.905 6.839 ( 0.000 0.905 0.000) 0.905 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 3.248 -5.466 0.000) 6.358 0.372 ( 3.248 5.466 0.000) 6.358 0.482 ( 2.109 -1.139 0.000) 2.397 0.482 ( 2.109 1.139 0.000) 2.397 0.520 ( -1.547 -4.339 0.000) 4.607 0.520 ( -1.547 4.339 0.000) 4.607 0.553 ( 5.519 -4.820 0.000) 7.328 0.553 ( 5.519 4.820 0.000) 7.328 0.644 ( -1.236 -3.196 0.000) 3.426 0.644 ( -1.236 3.196 0.000) 3.426 0.738 ( -0.759 -2.040 0.000) 2.177 0.738 ( -0.759 2.040 0.000) 2.177 0.773 ( 1.813 -2.422 0.000) 3.026 0.773 ( 1.813 2.422 0.000) 3.026 0.776 ( 2.774 -3.080 0.000) 4.145 0.776 ( 2.774 3.080 0.000) 4.145 0.819 ( 1.058 -2.497 0.000) 2.712 0.819 ( 1.058 2.497 0.000) 2.712 0.857 ( -0.108 -3.313 0.000) 3.315 0.857 ( -0.108 3.313 0.000) 3.315 0.878 ( -1.412 -4.202 0.000) 4.433 0.878 ( -1.412 4.202 0.000) 4.433 0.906 ( -1.448 -2.539 0.000) 2.923 0.906 ( -1.448 2.539 0.000) 2.923 0.994 ( 3.255 -10.012 0.000) 10.528 0.994 ( 3.255 10.012 0.000) 10.528 1.005 ( 2.912 -3.976 0.000) 4.929 1.005 ( 2.912 3.976 0.000) 4.929 1.094 ( 0.692 -1.999 0.000) 2.115 1.094 ( 0.692 1.999 0.000) 2.115 1.097 ( 0.731 -2.463 0.000) 2.569 1.097 ( 0.731 2.463 0.000) 2.569 1.126 ( -0.102 -1.956 0.000) 1.959 1.126 ( -0.102 1.956 0.000) 1.959 1.152 ( -0.272 -0.794 0.000) 0.839 1.152 ( -0.272 0.794 0.000) 0.839 1.219 ( -1.250 -0.445 0.000) 1.327 1.219 ( -1.250 0.445 0.000) 1.327 1.250 ( -0.451 -2.413 0.000) 2.455 1.250 ( -0.451 2.413 0.000) 2.455 1.277 ( 1.568 -2.338 0.000) 2.815 1.277 ( 1.568 2.338 0.000) 2.815 1.315 ( -1.780 -1.937 0.000) 2.631 1.315 ( -1.780 1.937 0.000) 2.631 1.398 ( 1.201 -1.160 0.000) 1.670 1.398 ( 1.201 1.160 0.000) 1.670 1.402 ( 0.904 -2.948 0.000) 3.083 1.402 ( 0.904 2.948 0.000) 3.083 1.476 ( 1.263 -3.975 0.000) 4.171 1.476 ( 1.263 3.975 0.000) 4.171 1.478 ( 0.828 -1.411 0.000) 1.636 1.478 ( 0.828 1.411 0.000) 1.636 1.525 ( 0.217 -1.171 0.000) 1.191 1.525 ( 0.217 1.171 0.000) 1.191 1.577 ( -1.568 -1.153 0.000) 1.946 1.577 ( -1.568 1.153 0.000) 1.946 1.588 ( 0.551 -4.089 0.000) 4.126 1.588 ( 0.551 4.089 0.000) 4.126 1.616 ( -0.944 -2.165 0.000) 2.362 1.616 ( -0.944 2.165 0.000) 2.362 1.659 ( -0.401 -1.744 0.000) 1.789 1.659 ( -0.401 1.744 0.000) 1.789 1.662 ( -1.005 -0.790 0.000) 1.278 1.662 ( -1.005 0.790 0.000) 1.278 1.707 ( -0.245 -2.075 0.000) 2.090 1.707 ( -0.245 2.075 0.000) 2.090 1.710 ( -1.169 -3.620 0.000) 3.804 1.710 ( -1.169 3.620 0.000) 3.804 1.751 ( -1.127 -4.389 0.000) 4.531 1.751 ( -1.127 4.389 0.000) 4.531 1.772 ( 0.311 -1.688 0.000) 1.716 1.772 ( 0.311 1.688 0.000) 1.716 1.836 ( -3.348 -0.824 0.000) 3.448 1.836 ( -3.348 0.824 0.000) 3.448 1.860 ( -3.474 -1.322 0.000) 3.717 1.860 ( -3.474 1.322 0.000) 3.717 1.904 ( 0.199 -1.310 0.000) 1.325 1.904 ( 0.199 1.310 0.000) 1.325 1.940 ( -0.623 -0.312 0.000) 0.697 1.940 ( -0.623 0.312 0.000) 0.697 1.957 ( 1.079 -0.974 0.000) 1.454 1.957 ( 1.079 0.974 0.000) 1.454 2.066 ( -1.428 -1.064 0.000) 1.781 2.066 ( -1.428 1.064 0.000) 1.781 2.090 ( 4.516 -1.261 0.000) 4.689 2.090 ( 4.516 1.261 0.000) 4.689 2.181 ( 1.780 -3.959 0.000) 4.341 2.181 ( 1.780 3.959 0.000) 4.341 2.381 ( -0.728 -0.344 0.000) 0.805 2.381 ( -0.728 0.344 0.000) 0.805 2.384 ( -0.759 -0.939 0.000) 1.208 2.384 ( -0.759 0.939 0.000) 1.208 2.420 ( 0.218 -0.353 0.000) 0.415 2.420 ( 0.218 0.353 0.000) 0.415 2.466 ( -1.216 -1.166 0.000) 1.685 2.466 ( -1.216 1.166 0.000) 1.685 2.784 ( -0.178 -0.623 0.000) 0.647 2.784 ( -0.178 0.623 0.000) 0.647 2.794 ( -0.600 -0.474 0.000) 0.765 2.794 ( -0.600 0.474 0.000) 0.765 3.961 ( -0.089 -0.352 0.000) 0.363 3.961 ( -0.089 0.352 0.000) 0.363 3.967 ( -0.281 -0.391 0.000) 0.482 3.967 ( -0.281 0.391 0.000) 0.482 4.219 ( 0.581 -0.726 0.000) 0.930 4.219 ( 0.581 0.726 0.000) 0.930 4.230 ( 0.184 -0.636 0.000) 0.662 4.230 ( 0.184 0.636 0.000) 0.662 5.062 ( 0.054 -0.963 0.000) 0.965 5.062 ( 0.054 0.963 0.000) 0.965 5.096 ( -1.168 -0.548 0.000) 1.290 5.096 ( -1.168 0.548 0.000) 1.290 5.419 ( 0.136 -0.275 0.000) 0.306 5.419 ( 0.136 0.275 0.000) 0.306 5.420 ( 0.337 -0.625 0.000) 0.710 5.420 ( 0.337 0.625 0.000) 0.710 6.818 ( 0.125 -0.194 0.000) 0.231 6.818 ( 0.125 0.194 0.000) 0.231 6.836 ( -0.295 -0.785 0.000) 0.839 6.836 ( -0.295 0.785 0.000) 0.839 ======================= Grid point 14 (9/27) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 2.299 -5.224 0.000) 5.707 0.431 ( 2.299 5.224 0.000) 5.707 0.474 ( -2.283 -4.302 0.000) 4.870 0.474 ( -2.283 4.302 0.000) 4.870 0.536 ( 3.321 -2.099 0.000) 3.929 0.536 ( 3.321 2.099 0.000) 3.929 0.598 ( -2.373 -3.518 0.000) 4.244 0.598 ( -2.373 3.518 0.000) 4.244 0.667 ( 3.604 -2.035 0.000) 4.139 0.667 ( 3.604 2.035 0.000) 4.139 0.716 ( -1.529 -2.497 0.000) 2.928 0.716 ( -1.529 2.497 0.000) 2.928 0.812 ( 1.340 -2.605 0.000) 2.929 0.812 ( 1.340 2.605 0.000) 2.929 0.816 ( 1.717 -1.301 0.000) 2.154 0.816 ( 1.717 1.301 0.000) 2.154 0.844 ( 0.042 -2.361 0.000) 2.361 0.844 ( 0.042 2.361 0.000) 2.361 0.850 ( -1.308 -2.678 0.000) 2.980 0.850 ( -1.308 2.678 0.000) 2.980 0.861 ( 1.073 -0.838 0.000) 1.361 0.861 ( 1.073 0.838 0.000) 1.361 0.880 ( -1.014 -1.747 0.000) 2.020 0.880 ( -1.014 1.747 0.000) 2.020 1.059 ( 2.276 -2.559 0.000) 3.424 1.059 ( 2.276 2.559 0.000) 3.424 1.070 ( 2.533 -2.774 0.000) 3.757 1.070 ( 2.533 2.774 0.000) 3.757 1.105 ( 0.248 -1.327 0.000) 1.350 1.105 ( 0.248 1.327 0.000) 1.350 1.110 ( -0.995 -0.311 0.000) 1.042 1.110 ( -0.995 0.311 0.000) 1.042 1.122 ( 1.177 -2.593 0.000) 2.848 1.122 ( 1.177 2.593 0.000) 2.848 1.139 ( -0.880 -1.193 0.000) 1.483 1.139 ( -0.880 1.193 0.000) 1.483 1.218 ( 1.877 -0.685 0.000) 1.998 1.218 ( 1.877 0.685 0.000) 1.998 1.243 ( -0.246 -2.851 0.000) 2.862 1.243 ( -0.246 2.851 0.000) 2.862 1.286 ( -0.552 -0.614 0.000) 0.826 1.286 ( -0.552 0.614 0.000) 0.826 1.302 ( -0.193 -4.172 0.000) 4.176 1.302 ( -0.193 4.172 0.000) 4.176 1.416 ( 0.512 -2.530 0.000) 2.581 1.416 ( 0.512 2.530 0.000) 2.581 1.420 ( 0.735 -1.127 0.000) 1.346 1.420 ( 0.735 1.127 0.000) 1.346 1.468 ( -0.877 -1.596 0.000) 1.821 1.468 ( -0.877 1.596 0.000) 1.821 1.483 ( -1.462 -1.703 0.000) 2.244 1.483 ( -1.462 1.703 0.000) 2.244 1.550 ( 0.668 -1.061 0.000) 1.254 1.550 ( 0.668 1.061 0.000) 1.254 1.560 ( 1.820 -3.823 0.000) 4.234 1.560 ( 1.820 3.823 0.000) 4.234 1.597 ( 0.407 -1.897 0.000) 1.940 1.597 ( 0.407 1.897 0.000) 1.940 1.603 ( -0.304 -3.073 0.000) 3.088 1.603 ( -0.304 3.073 0.000) 3.088 1.624 ( -1.889 -0.986 0.000) 2.131 1.624 ( -1.889 0.986 0.000) 2.131 1.637 ( -1.858 -3.637 0.000) 4.084 1.637 ( -1.858 3.637 0.000) 4.084 1.701 ( 0.078 -2.405 0.000) 2.407 1.701 ( 0.078 2.405 0.000) 2.407 1.704 ( -0.088 -1.548 0.000) 1.551 1.704 ( -0.088 1.548 0.000) 1.551 1.739 ( 0.337 -3.294 0.000) 3.311 1.739 ( 0.337 3.294 0.000) 3.311 1.760 ( -1.319 -1.157 0.000) 1.755 1.760 ( -1.319 1.157 0.000) 1.755 1.792 ( -0.582 -0.593 0.000) 0.831 1.792 ( -0.582 0.593 0.000) 0.831 1.808 ( -1.671 -2.756 0.000) 3.223 1.808 ( -1.671 2.756 0.000) 3.223 1.918 ( 0.707 -1.272 0.000) 1.455 1.918 ( 0.707 1.272 0.000) 1.455 1.929 ( -0.514 -0.433 0.000) 0.672 1.929 ( -0.514 0.433 0.000) 0.672 1.972 ( 0.687 -0.748 0.000) 1.016 1.972 ( 0.687 0.748 0.000) 1.016 2.003 ( -2.881 -1.589 0.000) 3.290 2.003 ( -2.881 1.589 0.000) 3.290 2.184 ( 4.271 -0.759 0.000) 4.338 2.184 ( 4.271 0.759 0.000) 4.338 2.226 ( 0.818 -1.742 0.000) 1.924 2.226 ( 0.818 1.742 0.000) 1.924 2.359 ( -1.127 -0.964 0.000) 1.483 2.359 ( -1.127 0.964 0.000) 1.483 2.362 ( -1.012 -0.546 0.000) 1.150 2.362 ( -1.012 0.546 0.000) 1.150 2.428 ( 0.527 -0.606 0.000) 0.803 2.428 ( 0.527 0.606 0.000) 0.803 2.442 ( -0.985 -0.974 0.000) 1.385 2.442 ( -0.985 0.974 0.000) 1.385 2.781 ( -0.072 -0.555 0.000) 0.560 2.781 ( -0.072 0.555 0.000) 0.560 2.783 ( -0.345 -0.523 0.000) 0.627 2.783 ( -0.345 0.523 0.000) 0.627 3.960 ( -0.020 -0.230 0.000) 0.231 3.960 ( -0.020 0.230 0.000) 0.231 3.962 ( -0.205 -0.195 0.000) 0.283 3.962 ( -0.205 0.195 0.000) 0.283 4.229 ( 0.388 -0.938 0.000) 1.015 4.229 ( 0.388 0.938 0.000) 1.015 4.233 ( 0.021 -0.840 0.000) 0.840 4.233 ( 0.021 0.840 0.000) 0.840 5.065 ( 0.273 -0.925 0.000) 0.964 5.065 ( 0.273 0.925 0.000) 0.964 5.075 ( -0.773 -0.758 0.000) 1.083 5.075 ( -0.773 0.758 0.000) 1.083 5.422 ( 0.157 -0.510 0.000) 0.533 5.422 ( 0.157 0.510 0.000) 0.533 5.424 ( 0.034 -0.691 0.000) 0.692 5.424 ( 0.034 0.691 0.000) 0.692 6.822 ( 0.278 -0.302 0.000) 0.410 6.822 ( 0.278 0.302 0.000) 0.410 6.829 ( -0.382 -0.525 0.000) 0.649 6.829 ( -0.382 0.525 0.000) 0.649 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.118 ( 0.000 0.000 6.369) 6.369 0.129 ( 0.000 0.000 7.320) 7.320 0.341 ( 0.000 0.000 14.700) 14.700 0.390 ( 0.000 0.000 -7.122) 7.122 0.402 ( 0.000 0.000 -4.907) 4.907 0.404 ( 0.000 0.000 -0.142) 0.142 0.541 ( 0.000 0.000 -5.109) 5.109 0.582 ( 0.000 0.000 5.719) 5.719 0.606 ( 0.000 0.000 3.351) 3.351 0.621 ( 0.000 0.000 2.021) 2.021 0.642 ( 0.000 0.000 0.366) 0.366 0.665 ( 0.000 0.000 5.753) 5.753 0.726 ( 0.000 0.000 1.520) 1.520 0.744 ( 0.000 0.000 4.410) 4.410 0.771 ( 0.000 0.000 -0.675) 0.675 0.782 ( 0.000 0.000 0.553) 0.553 0.789 ( 0.000 0.000 2.348) 2.348 0.800 ( 0.000 0.000 0.997) 0.997 0.814 ( 0.000 0.000 -0.458) 0.458 0.861 ( 0.000 0.000 1.377) 1.377 0.862 ( 0.000 0.000 -2.158) 2.158 0.890 ( 0.000 0.000 -2.258) 2.258 0.902 ( 0.000 0.000 -3.190) 3.190 0.931 ( 0.000 0.000 -2.021) 2.021 0.939 ( 0.000 0.000 3.129) 3.129 0.988 ( 0.000 0.000 1.878) 1.878 1.000 ( 0.000 0.000 -0.425) 0.425 1.027 ( 0.000 0.000 1.777) 1.777 1.055 ( 0.000 0.000 0.203) 0.203 1.064 ( 0.000 0.000 2.057) 2.057 1.071 ( 0.000 0.000 -0.457) 0.457 1.073 ( 0.000 0.000 -0.860) 0.860 1.127 ( 0.000 0.000 -0.997) 0.997 1.135 ( 0.000 0.000 -0.735) 0.735 1.147 ( 0.000 0.000 0.220) 0.220 1.162 ( 0.000 0.000 -2.231) 2.231 1.163 ( 0.000 0.000 -0.399) 0.399 1.176 ( 0.000 0.000 -3.284) 3.284 1.203 ( 0.000 0.000 0.804) 0.804 1.252 ( 0.000 0.000 -1.220) 1.220 1.266 ( 0.000 0.000 -4.451) 4.451 1.285 ( 0.000 0.000 -0.282) 0.282 1.306 ( 0.000 0.000 -1.187) 1.187 1.308 ( 0.000 0.000 -0.564) 0.564 1.329 ( 0.000 0.000 -0.323) 0.323 1.352 ( 0.000 0.000 -2.664) 2.664 1.381 ( 0.000 0.000 1.564) 1.564 1.416 ( 0.000 0.000 -0.112) 0.112 1.419 ( 0.000 0.000 1.115) 1.115 1.434 ( 0.000 0.000 -1.452) 1.452 1.516 ( 0.000 0.000 1.373) 1.373 1.522 ( 0.000 0.000 -0.047) 0.047 1.522 ( 0.000 0.000 -0.336) 0.336 1.532 ( 0.000 0.000 -0.027) 0.027 1.550 ( 0.000 0.000 -0.313) 0.313 1.555 ( 0.000 0.000 -0.230) 0.230 1.568 ( 0.000 0.000 -0.584) 0.584 1.584 ( 0.000 0.000 -2.367) 2.367 1.603 ( 0.000 0.000 2.388) 2.388 1.625 ( 0.000 0.000 0.781) 0.781 1.639 ( 0.000 0.000 0.069) 0.069 1.642 ( 0.000 0.000 -0.354) 0.354 1.669 ( 0.000 0.000 0.474) 0.474 1.684 ( 0.000 0.000 -0.164) 0.164 1.740 ( 0.000 0.000 1.946) 1.946 1.759 ( 0.000 0.000 2.221) 2.221 1.804 ( 0.000 0.000 0.925) 0.925 1.806 ( 0.000 0.000 -1.742) 1.742 1.827 ( 0.000 0.000 -0.558) 0.558 1.834 ( 0.000 0.000 -0.742) 0.742 1.845 ( 0.000 0.000 -0.954) 0.954 1.846 ( 0.000 0.000 -1.964) 1.964 1.875 ( 0.000 0.000 0.542) 0.542 1.897 ( 0.000 0.000 -0.305) 0.305 1.904 ( 0.000 0.000 1.501) 1.501 1.905 ( 0.000 0.000 1.487) 1.487 1.923 ( 0.000 0.000 2.465) 2.465 1.944 ( 0.000 0.000 -0.204) 0.204 1.957 ( 0.000 0.000 0.078) 0.078 1.966 ( 0.000 0.000 -0.314) 0.314 1.969 ( 0.000 0.000 1.448) 1.448 2.009 ( 0.000 0.000 0.319) 0.319 2.021 ( 0.000 0.000 -0.561) 0.561 2.036 ( 0.000 0.000 -0.219) 0.219 2.076 ( 0.000 0.000 0.856) 0.856 2.091 ( 0.000 0.000 0.556) 0.556 2.125 ( 0.000 0.000 -0.943) 0.943 2.128 ( 0.000 0.000 -3.364) 3.364 2.367 ( 0.000 0.000 -0.217) 0.217 2.382 ( 0.000 0.000 0.090) 0.090 2.383 ( 0.000 0.000 -1.017) 1.017 2.402 ( 0.000 0.000 0.104) 0.104 2.408 ( 0.000 0.000 -0.133) 0.133 2.427 ( 0.000 0.000 0.387) 0.387 2.432 ( 0.000 0.000 -2.547) 2.547 2.439 ( 0.000 0.000 -0.179) 0.179 2.782 ( 0.000 0.000 0.546) 0.546 2.789 ( 0.000 0.000 1.375) 1.375 2.796 ( 0.000 0.000 -0.254) 0.254 2.816 ( 0.000 0.000 0.288) 0.288 3.938 ( 0.000 0.000 0.026) 0.026 3.939 ( 0.000 0.000 -0.023) 0.023 3.964 ( 0.000 0.000 0.202) 0.202 3.966 ( 0.000 0.000 0.086) 0.086 4.198 ( 0.000 0.000 -0.211) 0.211 4.202 ( 0.000 0.000 -0.639) 0.639 4.242 ( 0.000 0.000 1.176) 1.176 4.271 ( 0.000 0.000 -0.352) 0.352 5.025 ( 0.000 0.000 0.010) 0.010 5.026 ( 0.000 0.000 -0.006) 0.006 5.080 ( 0.000 0.000 0.007) 0.007 5.081 ( 0.000 0.000 -0.049) 0.049 5.408 ( 0.000 0.000 0.205) 0.205 5.411 ( 0.000 0.000 -0.142) 0.142 5.444 ( 0.000 0.000 1.469) 1.469 5.499 ( 0.000 0.000 -1.207) 1.207 6.814 ( 0.000 0.000 0.110) 0.110 6.819 ( 0.000 0.000 -0.194) 0.194 6.828 ( 0.000 0.000 0.701) 0.701 6.861 ( 0.000 0.000 -0.714) 0.714 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( 7.396 0.000 4.055) 8.435 0.324 ( 4.101 0.000 11.647) 12.348 0.383 ( 10.248 0.000 -1.785) 10.403 0.416 ( 2.358 0.000 -1.549) 2.821 0.424 ( 2.895 0.000 -6.123) 6.773 0.515 ( 6.033 0.000 2.940) 6.712 0.575 ( 2.146 0.000 -1.362) 2.542 0.607 ( -0.628 0.000 2.840) 2.908 0.613 ( 3.063 0.000 1.818) 3.562 0.626 ( 3.281 0.000 4.996) 5.977 0.633 ( -0.306 0.000 0.408) 0.510 0.679 ( 0.674 0.000 2.254) 2.353 0.714 ( -0.745 0.000 0.534) 0.917 0.751 ( -1.188 0.000 1.513) 1.924 0.758 ( -3.139 0.000 -1.478) 3.470 0.772 ( 2.023 0.000 0.829) 2.186 0.787 ( -0.331 0.000 2.605) 2.626 0.812 ( 1.613 0.000 1.294) 2.068 0.818 ( -1.054 0.000 1.352) 1.714 0.864 ( 0.154 0.000 -0.191) 0.245 0.872 ( 0.246 0.000 -0.977) 1.008 0.882 ( 3.923 0.000 2.481) 4.641 0.918 ( 1.476 0.000 -1.386) 2.024 0.948 ( 0.979 0.000 -1.761) 2.015 0.965 ( 0.075 0.000 -0.479) 0.485 0.973 ( -1.203 0.000 0.404) 1.269 0.988 ( -0.198 0.000 -0.420) 0.464 0.999 ( -3.571 0.000 -0.708) 3.640 1.046 ( 1.101 0.000 0.035) 1.102 1.046 ( -1.868 0.000 -0.687) 1.990 1.060 ( -0.030 0.000 0.055) 0.063 1.069 ( -0.280 0.000 0.496) 0.570 1.102 ( -1.426 0.000 -0.712) 1.594 1.118 ( 0.317 0.000 -0.545) 0.631 1.148 ( -0.782 0.000 0.022) 0.783 1.168 ( -1.170 0.000 -1.877) 2.212 1.199 ( 0.137 0.000 -2.933) 2.936 1.211 ( 3.547 0.000 -0.027) 3.547 1.223 ( 3.964 0.000 -0.261) 3.972 1.240 ( -0.592 0.000 -1.551) 1.660 1.272 ( 1.293 0.000 -0.540) 1.401 1.274 ( -2.641 0.000 -0.185) 2.648 1.296 ( -3.558 0.000 -0.957) 3.684 1.318 ( 1.906 0.000 -1.091) 2.197 1.340 ( 2.913 0.000 -0.380) 2.937 1.367 ( 1.846 0.000 -0.365) 1.881 1.410 ( 1.287 0.000 0.092) 1.290 1.420 ( -0.088 0.000 0.881) 0.886 1.433 ( 1.144 0.000 -0.703) 1.343 1.452 ( 1.727 0.000 -2.168) 2.772 1.495 ( -1.767 0.000 1.529) 2.337 1.502 ( -0.583 0.000 -0.214) 0.621 1.515 ( -1.325 0.000 0.340) 1.368 1.531 ( -0.717 0.000 -0.150) 0.733 1.533 ( -0.378 0.000 0.956) 1.029 1.544 ( -1.299 0.000 -0.473) 1.382 1.546 ( -0.970 0.000 -0.471) 1.078 1.561 ( -0.873 0.000 -0.280) 0.917 1.608 ( -2.180 0.000 1.155) 2.467 1.646 ( 1.048 0.000 0.166) 1.061 1.648 ( 1.070 0.000 0.169) 1.084 1.649 ( 1.719 0.000 0.006) 1.719 1.665 ( -6.991 0.000 0.723) 7.028 1.668 ( -0.082 0.000 0.487) 0.494 1.680 ( -0.378 0.000 -0.002) 0.378 1.702 ( -2.458 0.000 -2.178) 3.284 1.742 ( -3.694 0.000 1.639) 4.041 1.781 ( -4.409 0.000 -0.317) 4.420 1.812 ( -4.462 0.000 -0.726) 4.521 1.824 ( 1.578 0.000 0.374) 1.621 1.832 ( -0.700 0.000 0.836) 1.090 1.832 ( -0.384 0.000 -0.013) 0.384 1.872 ( -2.526 0.000 0.572) 2.590 1.895 ( -0.043 0.000 0.064) 0.077 1.903 ( 1.623 0.000 -0.381) 1.668 1.909 ( 1.619 0.000 2.173) 2.710 1.919 ( 0.769 0.000 1.048) 1.300 1.956 ( -1.695 0.000 2.463) 2.990 1.958 ( 0.148 0.000 0.202) 0.250 1.969 ( 0.265 0.000 -0.227) 0.349 1.980 ( 1.341 0.000 1.941) 2.359 1.987 ( -0.768 0.000 2.520) 2.634 2.037 ( 4.400 0.000 -1.141) 4.546 2.086 ( -0.459 0.000 0.440) 0.636 2.115 ( -0.905 0.000 -0.850) 1.241 2.123 ( 4.569 0.000 -0.721) 4.625 2.130 ( 4.608 0.000 0.670) 4.657 2.212 ( 2.967 0.000 -8.770) 9.258 2.338 ( -1.529 0.000 -1.185) 1.935 2.368 ( -0.949 0.000 -1.354) 1.654 2.396 ( -0.292 0.000 -0.207) 0.358 2.403 ( 0.058 0.000 0.103) 0.119 2.408 ( -0.044 0.000 -0.070) 0.083 2.422 ( -1.419 0.000 -1.486) 2.055 2.428 ( 0.056 0.000 0.281) 0.287 2.438 ( -0.163 0.000 -0.158) 0.227 2.773 ( -0.400 0.000 0.767) 0.865 2.780 ( -0.419 0.000 0.719) 0.832 2.800 ( -0.146 0.000 -0.027) 0.149 2.814 ( -0.435 0.000 0.127) 0.453 3.939 ( 0.118 0.000 0.070) 0.137 3.941 ( 0.174 0.000 0.004) 0.174 3.961 ( -0.257 0.000 0.123) 0.285 3.963 ( -0.301 0.000 0.093) 0.315 4.201 ( 0.401 0.000 -0.075) 0.408 4.211 ( 0.327 0.000 -0.467) 0.570 4.251 ( 0.613 0.000 0.397) 0.731 4.270 ( -0.052 0.000 -0.351) 0.355 5.026 ( 0.035 0.000 0.003) 0.035 5.026 ( 0.020 0.000 -0.002) 0.020 5.080 ( -0.015 0.000 0.004) 0.016 5.081 ( -0.045 0.000 -0.038) 0.058 5.407 ( 0.115 0.000 0.302) 0.323 5.417 ( 0.263 0.000 -0.105) 0.283 5.439 ( -0.220 0.000 1.372) 1.389 5.475 ( -1.261 0.000 0.243) 1.284 6.814 ( 0.061 0.000 0.122) 0.136 6.821 ( 0.099 0.000 -0.051) 0.111 6.823 ( -0.184 0.000 0.511) 0.543 6.854 ( -0.617 0.000 -0.681) 0.919 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 6.856 0.000 1.820) 7.093 0.377 ( 2.692 0.000 9.340) 9.720 0.427 ( -1.752 0.000 7.181) 7.392 0.465 ( -0.740 0.000 -2.206) 2.327 0.549 ( 5.609 0.000 -1.068) 5.710 0.565 ( 2.804 0.000 -2.647) 3.857 0.580 ( -0.163 0.000 0.269) 0.314 0.620 ( -1.688 0.000 1.682) 2.383 0.622 ( -2.448 0.000 -1.456) 2.849 0.633 ( -2.310 0.000 0.615) 2.391 0.700 ( -0.528 0.000 0.543) 0.757 0.705 ( 3.628 0.000 3.480) 5.027 0.706 ( -0.314 0.000 -0.368) 0.484 0.732 ( 0.984 0.000 0.292) 1.026 0.778 ( 5.194 0.000 1.903) 5.531 0.781 ( -0.089 0.000 3.238) 3.239 0.793 ( -1.150 0.000 3.136) 3.340 0.795 ( 0.469 0.000 -0.760) 0.893 0.881 ( 0.988 0.000 -0.414) 1.071 0.884 ( 3.579 0.000 0.086) 3.580 0.885 ( 0.599 0.000 -0.706) 0.926 0.912 ( -2.125 0.000 -2.405) 3.209 0.940 ( -0.903 0.000 -0.158) 0.917 0.942 ( 0.788 0.000 -0.904) 1.199 0.947 ( -1.345 0.000 -0.659) 1.497 0.959 ( -0.068 0.000 -0.870) 0.873 0.989 ( 3.311 0.000 0.016) 3.312 1.012 ( 1.540 0.000 -1.329) 2.034 1.023 ( -0.740 0.000 -1.469) 1.645 1.039 ( -1.040 0.000 -2.005) 2.259 1.061 ( 0.319 0.000 -0.075) 0.328 1.075 ( -1.041 0.000 -0.496) 1.153 1.108 ( 2.658 0.000 0.923) 2.814 1.132 ( 0.654 0.000 0.107) 0.663 1.137 ( 1.165 0.000 0.018) 1.165 1.163 ( 0.379 0.000 0.326) 0.500 1.203 ( -0.489 0.000 -1.886) 1.949 1.204 ( -2.202 0.000 0.252) 2.216 1.212 ( -3.156 0.000 -0.173) 3.161 1.213 ( -1.265 0.000 -0.838) 1.517 1.297 ( 2.820 0.000 0.193) 2.826 1.304 ( 2.407 0.000 0.034) 2.407 1.309 ( 1.489 0.000 0.605) 1.607 1.343 ( -1.357 0.000 -0.148) 1.366 1.368 ( 1.573 0.000 -0.033) 1.574 1.390 ( 0.125 0.000 0.032) 0.129 1.421 ( -0.468 0.000 -0.072) 0.473 1.429 ( -1.240 0.000 -0.133) 1.247 1.433 ( 1.591 0.000 1.488) 2.178 1.468 ( -2.064 0.000 1.590) 2.606 1.482 ( 0.565 0.000 0.383) 0.682 1.492 ( -0.497 0.000 0.398) 0.636 1.496 ( 0.834 0.000 -1.130) 1.404 1.517 ( 0.080 0.000 -1.949) 1.951 1.519 ( -0.894 0.000 -0.506) 1.027 1.524 ( -1.104 0.000 -0.539) 1.229 1.529 ( -3.694 0.000 -0.933) 3.810 1.541 ( -0.874 0.000 0.059) 0.876 1.556 ( 0.306 0.000 -0.952) 1.000 1.574 ( -0.617 0.000 0.402) 0.737 1.645 ( -1.851 0.000 0.864) 2.043 1.661 ( 0.521 0.000 0.163) 0.546 1.665 ( 0.189 0.000 -0.008) 0.189 1.668 ( 0.201 0.000 0.399) 0.447 1.673 ( -0.265 0.000 0.205) 0.335 1.676 ( -0.986 0.000 0.985) 1.393 1.696 ( -0.902 0.000 1.336) 1.612 1.712 ( 0.575 0.000 -2.280) 2.351 1.729 ( -3.052 0.000 -1.612) 3.452 1.773 ( -4.074 0.000 -1.255) 4.262 1.836 ( 0.609 0.000 0.185) 0.637 1.845 ( 0.116 0.000 -0.193) 0.225 1.873 ( 1.628 0.000 1.384) 2.137 1.903 ( 0.874 0.000 0.321) 0.931 1.912 ( -1.858 0.000 1.093) 2.156 1.918 ( -0.259 0.000 -0.399) 0.476 1.942 ( 1.187 0.000 2.068) 2.384 1.949 ( 1.652 0.000 2.269) 2.807 1.967 ( 0.625 0.000 0.272) 0.681 1.968 ( -1.011 0.000 2.201) 2.422 1.974 ( 0.050 0.000 0.097) 0.109 1.979 ( -1.012 0.000 2.025) 2.263 2.080 ( 0.131 0.000 -0.010) 0.131 2.094 ( -1.081 0.000 -0.566) 1.220 2.145 ( 5.221 0.000 -1.468) 5.424 2.198 ( 2.703 0.000 -0.763) 2.808 2.205 ( 1.339 0.000 -1.321) 1.881 2.229 ( -0.716 0.000 -4.871) 4.923 2.319 ( 0.164 0.000 -1.200) 1.211 2.346 ( -1.420 0.000 -1.535) 2.091 2.377 ( -1.069 0.000 -0.373) 1.132 2.384 ( -1.598 0.000 -0.735) 1.759 2.405 ( 0.097 0.000 0.092) 0.134 2.406 ( -0.079 0.000 0.037) 0.087 2.430 ( 0.145 0.000 0.075) 0.163 2.434 ( -0.219 0.000 -0.081) 0.234 2.770 ( 0.006 0.000 0.689) 0.689 2.773 ( -0.282 0.000 0.705) 0.760 2.797 ( -0.067 0.000 0.107) 0.126 2.802 ( -0.558 0.000 0.166) 0.582 3.942 ( 0.192 0.000 0.181) 0.264 3.944 ( 0.101 0.000 0.137) 0.170 3.955 ( -0.204 0.000 0.006) 0.205 3.957 ( -0.279 0.000 0.033) 0.281 4.210 ( 0.347 0.000 0.086) 0.357 4.213 ( -0.032 0.000 -0.026) 0.041 4.262 ( 0.447 0.000 -0.079) 0.454 4.268 ( -0.203 0.000 -0.296) 0.359 5.026 ( 0.015 0.000 -0.003) 0.015 5.026 ( 0.018 0.000 -0.001) 0.018 5.080 ( -0.001 0.000 -0.003) 0.003 5.080 ( -0.034 0.000 -0.017) 0.038 5.412 ( 0.287 0.000 0.413) 0.503 5.417 ( -0.214 0.000 0.430) 0.481 5.442 ( 0.482 0.000 0.444) 0.655 5.455 ( -0.818 0.000 0.205) 0.843 6.816 ( 0.107 0.000 0.186) 0.214 6.818 ( -0.144 0.000 0.364) 0.391 6.828 ( 0.467 0.000 -0.333) 0.574 6.840 ( -0.721 0.000 -0.527) 0.893 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( 0.000 7.002 -0.565) 7.025 0.320 ( 0.000 3.941 1.277) 4.142 0.377 ( 0.000 -0.426 1.841) 1.890 0.389 ( 0.000 0.748 0.821) 1.110 0.514 ( 0.000 15.497 5.071) 16.306 0.516 ( 0.000 4.565 -1.617) 4.843 0.554 ( 0.000 -1.123 5.517) 5.630 0.564 ( 0.000 2.719 -5.635) 6.256 0.633 ( 0.000 0.096 4.968) 4.969 0.654 ( 0.000 3.949 1.476) 4.216 0.690 ( 0.000 -3.779 1.658) 4.126 0.691 ( 0.000 5.518 2.416) 6.023 0.714 ( 0.000 1.372 3.097) 3.387 0.759 ( 0.000 -0.841 1.242) 1.500 0.761 ( 0.000 2.219 0.240) 2.232 0.775 ( 0.000 -0.386 0.504) 0.634 0.790 ( 0.000 -0.558 2.496) 2.557 0.821 ( 0.000 1.738 -1.311) 2.177 0.827 ( 0.000 -0.419 0.604) 0.735 0.836 ( 0.000 -2.578 -0.643) 2.657 0.854 ( 0.000 2.093 0.732) 2.217 0.859 ( 0.000 -1.266 -0.021) 1.266 0.888 ( 0.000 1.118 -1.596) 1.949 0.929 ( 0.000 0.909 -1.625) 1.862 0.976 ( 0.000 -1.942 1.737) 2.606 0.981 ( 0.000 1.420 1.843) 2.327 0.992 ( 0.000 -2.145 0.688) 2.253 1.036 ( 0.000 1.104 -0.454) 1.194 1.047 ( 0.000 0.537 -0.231) 0.584 1.059 ( 0.000 0.533 0.419) 0.678 1.092 ( 0.000 0.332 -0.834) 0.897 1.110 ( 0.000 -0.582 -3.099) 3.153 1.138 ( 0.000 -0.316 -0.637) 0.711 1.143 ( 0.000 1.289 -0.628) 1.434 1.155 ( 0.000 1.725 1.172) 2.085 1.187 ( 0.000 0.040 -1.794) 1.794 1.194 ( 0.000 0.937 -0.818) 1.243 1.200 ( 0.000 2.080 -1.829) 2.769 1.215 ( 0.000 0.996 -0.234) 1.023 1.248 ( 0.000 -0.397 -0.359) 0.535 1.254 ( 0.000 -0.306 -3.238) 3.252 1.260 ( 0.000 1.111 -0.423) 1.189 1.292 ( 0.000 -0.855 -1.323) 1.575 1.297 ( 0.000 0.755 -0.398) 0.854 1.342 ( 0.000 0.957 0.539) 1.099 1.364 ( 0.000 -0.325 -0.106) 0.342 1.388 ( 0.000 -1.322 0.444) 1.395 1.412 ( 0.000 -1.829 -1.226) 2.201 1.432 ( 0.000 0.705 0.482) 0.854 1.433 ( 0.000 4.431 0.039) 4.432 1.469 ( 0.000 -1.338 0.334) 1.379 1.487 ( 0.000 -1.538 -1.053) 1.863 1.531 ( 0.000 1.007 0.090) 1.011 1.534 ( 0.000 -0.009 0.806) 0.806 1.561 ( 0.000 1.454 0.315) 1.488 1.575 ( 0.000 0.930 -0.082) 0.934 1.596 ( 0.000 -0.943 1.357) 1.652 1.598 ( 0.000 1.724 -0.278) 1.746 1.610 ( 0.000 0.671 1.292) 1.456 1.616 ( 0.000 0.798 0.306) 0.854 1.629 ( 0.000 0.918 0.402) 1.002 1.653 ( 0.000 0.571 -1.020) 1.169 1.672 ( 0.000 -0.100 0.407) 0.419 1.681 ( 0.000 -0.524 -0.048) 0.526 1.727 ( 0.000 -2.414 0.387) 2.445 1.732 ( 0.000 -2.595 0.953) 2.765 1.733 ( 0.000 -1.454 2.093) 2.549 1.754 ( 0.000 -3.836 0.240) 3.844 1.802 ( 0.000 -0.807 -0.137) 0.819 1.812 ( 0.000 -2.863 -2.322) 3.687 1.820 ( 0.000 -0.523 1.287) 1.389 1.870 ( 0.000 -0.490 -0.467) 0.676 1.874 ( 0.000 -0.765 0.734) 1.060 1.889 ( 0.000 -0.274 0.668) 0.722 1.896 ( 0.000 -1.064 0.866) 1.372 1.915 ( 0.000 0.540 -0.746) 0.921 1.933 ( 0.000 -0.863 1.088) 1.389 1.943 ( 0.000 -1.259 0.384) 1.316 1.949 ( 0.000 -1.018 0.271) 1.053 1.951 ( 0.000 0.779 0.817) 1.128 1.982 ( 0.000 0.733 1.657) 1.812 1.993 ( 0.000 -2.958 -0.238) 2.967 2.015 ( 0.000 -1.704 -1.397) 2.204 2.033 ( 0.000 -0.010 0.315) 0.316 2.050 ( 0.000 -1.378 0.618) 1.510 2.064 ( 0.000 -0.789 0.904) 1.200 2.115 ( 0.000 1.084 -0.465) 1.180 2.211 ( 0.000 1.220 -6.712) 6.822 2.343 ( 0.000 -0.516 -1.187) 1.295 2.373 ( 0.000 -0.871 -1.872) 2.065 2.388 ( 0.000 0.467 0.123) 0.483 2.400 ( 0.000 -0.136 -0.102) 0.170 2.413 ( 0.000 0.228 -0.046) 0.233 2.419 ( 0.000 -0.095 -0.580) 0.588 2.449 ( 0.000 0.726 -0.747) 1.042 2.474 ( 0.000 0.429 -2.270) 2.310 2.777 ( 0.000 0.040 0.554) 0.555 2.791 ( 0.000 0.477 0.570) 0.744 2.795 ( 0.000 -0.250 -0.346) 0.427 2.808 ( 0.000 -0.429 0.178) 0.465 3.949 ( 0.000 0.812 0.079) 0.816 3.951 ( 0.000 1.014 -0.018) 1.014 3.966 ( 0.000 0.162 0.226) 0.278 3.971 ( 0.000 0.285 0.015) 0.285 4.199 ( 0.000 0.137 -0.269) 0.302 4.203 ( 0.000 0.065 -0.646) 0.649 4.240 ( 0.000 -0.104 1.089) 1.094 4.253 ( 0.000 -0.785 0.704) 1.054 5.041 ( 0.000 1.150 0.279) 1.183 5.076 ( 0.000 0.075 -0.643) 0.647 5.086 ( 0.000 0.472 -0.266) 0.542 5.086 ( 0.000 1.545 -2.309) 2.778 5.408 ( 0.000 -0.033 0.213) 0.216 5.410 ( 0.000 -0.066 -0.111) 0.129 5.441 ( 0.000 -0.193 1.320) 1.334 5.458 ( 0.000 -1.689 1.550) 2.293 6.815 ( 0.000 0.114 0.183) 0.216 6.819 ( 0.000 -0.050 -0.111) 0.122 6.826 ( 0.000 0.160 0.381) 0.413 6.852 ( 0.000 -0.688 -0.647) 0.944 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 3.794 3.266 1.871) 5.344 0.374 ( 2.368 2.133 2.362) 3.967 0.389 ( 6.833 1.864 0.007) 7.082 0.451 ( 3.375 1.717 -0.044) 3.787 0.524 ( 0.376 4.823 -0.702) 4.888 0.568 ( -0.983 0.305 -0.623) 1.203 0.570 ( 2.828 3.087 3.810) 5.661 0.602 ( 5.445 4.586 3.820) 8.079 0.630 ( 1.798 0.948 2.276) 3.052 0.667 ( -0.237 2.769 1.630) 3.222 0.689 ( 0.159 4.447 0.777) 4.517 0.703 ( -0.555 1.897 2.356) 3.075 0.732 ( 2.836 -2.614 0.248) 3.865 0.758 ( 0.198 -0.245 0.277) 0.419 0.763 ( 0.480 1.150 0.736) 1.447 0.773 ( 0.066 1.448 0.861) 1.686 0.810 ( 0.980 0.357 -0.258) 1.075 0.830 ( 2.821 -1.660 0.915) 3.398 0.837 ( -0.346 1.442 1.722) 2.272 0.844 ( -1.506 2.201 -0.429) 2.701 0.860 ( 1.535 -1.529 0.661) 2.265 0.875 ( 0.573 0.371 0.338) 0.761 0.892 ( 1.755 -0.069 -0.844) 1.949 0.905 ( 0.153 1.820 -0.384) 1.866 0.958 ( -1.208 -1.862 0.404) 2.257 0.978 ( -0.522 -2.089 -0.056) 2.154 1.015 ( -0.177 1.971 -0.411) 2.021 1.032 ( 0.543 0.769 -0.920) 1.316 1.042 ( 0.118 1.966 -0.088) 1.971 1.067 ( 0.824 0.715 0.408) 1.166 1.076 ( -1.015 1.078 -1.630) 2.202 1.116 ( -0.173 -0.148 -1.328) 1.348 1.123 ( -0.962 2.076 -0.989) 2.492 1.142 ( -0.111 1.485 -1.224) 1.927 1.154 ( -0.531 0.545 0.352) 0.838 1.176 ( -0.824 0.535 -0.869) 1.312 1.193 ( 0.144 0.152 -2.001) 2.012 1.207 ( 0.108 -0.092 -1.288) 1.295 1.222 ( 1.246 -0.476 -0.251) 1.357 1.248 ( -0.636 0.150 0.465) 0.802 1.263 ( 1.111 1.068 -0.077) 1.543 1.274 ( 1.353 0.531 0.002) 1.454 1.291 ( 0.904 -1.352 -0.968) 1.893 1.337 ( 1.030 0.896 -0.960) 1.669 1.349 ( 1.244 1.027 0.116) 1.617 1.367 ( 0.714 0.755 0.342) 1.094 1.389 ( 0.273 -1.703 0.383) 1.767 1.421 ( 1.494 0.099 -1.442) 2.079 1.445 ( 1.180 1.016 0.676) 1.697 1.454 ( -0.736 0.507 0.258) 0.930 1.457 ( 0.991 1.053 -0.777) 1.641 1.496 ( 0.486 -1.529 -1.107) 1.949 1.512 ( -1.180 0.645 0.880) 1.607 1.543 ( 0.691 0.525 0.432) 0.969 1.551 ( -1.577 1.844 0.215) 2.436 1.558 ( -0.752 1.209 0.716) 1.593 1.576 ( -1.114 1.151 0.095) 1.605 1.592 ( -0.896 1.253 -0.063) 1.541 1.603 ( -0.900 0.680 0.692) 1.323 1.616 ( 0.294 -0.482 0.364) 0.672 1.635 ( -1.594 -0.853 0.040) 1.808 1.651 ( -1.821 -1.080 -0.771) 2.254 1.662 ( -0.871 0.423 0.309) 1.016 1.674 ( -0.871 0.295 0.236) 0.949 1.681 ( 0.140 -0.079 0.875) 0.890 1.714 ( -0.458 0.046 -0.472) 0.659 1.738 ( -1.137 -1.570 1.472) 2.434 1.762 ( -2.300 -1.453 -0.278) 2.734 1.782 ( -0.885 -1.346 -0.358) 1.650 1.795 ( -0.231 -2.916 -0.874) 3.053 1.805 ( -3.722 -0.642 -0.714) 3.844 1.824 ( -2.162 -0.696 -0.373) 2.301 1.854 ( -0.254 -3.163 0.398) 3.198 1.863 ( -0.611 -2.155 0.462) 2.287 1.886 ( -0.638 -2.605 0.704) 2.773 1.909 ( -0.533 -0.391 0.458) 0.804 1.918 ( -0.162 -0.987 1.353) 1.683 1.942 ( -0.492 -0.343 1.837) 1.932 1.945 ( 0.397 -0.294 0.631) 0.802 1.963 ( 0.506 -1.725 0.905) 2.012 1.979 ( -0.946 -0.724 1.473) 1.895 2.020 ( 0.398 -2.528 0.660) 2.643 2.029 ( -1.160 0.758 0.422) 1.449 2.052 ( 4.164 0.503 -0.380) 4.211 2.076 ( -1.746 0.147 -1.068) 2.052 2.117 ( 3.532 -0.579 -0.225) 3.586 2.128 ( 4.489 -0.002 0.470) 4.514 2.206 ( 0.988 -1.207 -6.107) 6.303 2.332 ( -0.859 0.027 -1.776) 1.973 2.362 ( -0.935 -0.765 -2.329) 2.624 2.383 ( -0.623 0.204 0.343) 0.740 2.401 ( -0.270 -0.481 -0.331) 0.644 2.412 ( -0.026 0.269 0.006) 0.271 2.420 ( 0.034 0.258 -0.672) 0.721 2.440 ( -0.730 0.671 0.076) 0.994 2.467 ( -0.852 0.480 -1.316) 1.640 2.775 ( -0.120 0.238 0.490) 0.558 2.785 ( -0.407 0.377 0.423) 0.698 2.795 ( -0.103 -0.307 0.032) 0.325 2.806 ( -0.330 -0.478 0.167) 0.604 3.949 ( 0.036 0.751 0.111) 0.760 3.951 ( 0.024 0.851 0.008) 0.851 3.964 ( -0.223 0.194 0.163) 0.338 3.967 ( -0.333 0.279 0.060) 0.439 4.204 ( 0.491 0.269 -0.152) 0.580 4.212 ( 0.535 0.091 -0.548) 0.771 4.244 ( 0.350 -0.452 0.583) 0.817 4.254 ( 0.078 -0.896 0.401) 0.985 5.040 ( -0.010 1.119 0.191) 1.135 5.063 ( -1.161 1.776 -1.175) 2.426 5.078 ( -0.089 -0.248 0.052) 0.269 5.085 ( -0.225 0.363 -0.386) 0.575 5.409 ( 0.223 0.153 0.241) 0.362 5.416 ( 0.387 -0.071 -0.095) 0.405 5.437 ( -0.251 -0.138 1.238) 1.271 5.456 ( -0.328 -1.193 0.833) 1.492 6.816 ( 0.054 0.117 0.164) 0.208 6.820 ( 0.157 -0.068 -0.142) 0.222 6.824 ( -0.154 0.215 0.289) 0.392 6.847 ( -0.487 -0.575 -0.592) 0.958 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 2.525 1.947 5.321) 6.203 0.420 ( 0.724 2.162 3.352) 4.053 0.499 ( 1.775 -0.135 0.225) 1.795 0.509 ( 2.564 1.642 -0.135) 3.048 0.524 ( 1.042 4.386 2.634) 5.220 0.547 ( -0.453 -1.392 1.251) 1.926 0.610 ( 0.002 2.809 0.240) 2.819 0.633 ( -1.164 0.578 2.200) 2.555 0.655 ( 1.955 1.564 0.672) 2.592 0.673 ( -0.011 1.526 0.124) 1.531 0.699 ( 0.071 2.136 0.565) 2.211 0.717 ( -0.604 0.930 1.258) 1.677 0.737 ( 1.512 0.134 0.038) 1.518 0.769 ( -0.510 1.241 1.528) 2.034 0.780 ( -0.028 1.906 0.044) 1.907 0.796 ( -0.161 2.706 1.512) 3.104 0.810 ( 1.184 -0.350 -0.341) 1.281 0.835 ( 0.823 1.378 -0.485) 1.677 0.857 ( 1.543 -1.982 -1.089) 2.737 0.865 ( -0.794 -1.496 -0.763) 1.858 0.877 ( 0.910 -0.982 -0.713) 1.517 0.887 ( 0.521 -0.482 -0.167) 0.729 0.915 ( 0.933 -0.575 0.071) 1.098 0.938 ( -0.477 -0.570 -0.056) 0.745 0.973 ( 2.236 2.416 0.318) 3.308 0.983 ( 3.035 3.220 -0.304) 4.435 1.017 ( 0.701 2.427 -0.325) 2.547 1.034 ( 0.206 1.383 -1.385) 1.968 1.050 ( 0.316 2.120 -0.205) 2.154 1.064 ( -0.312 1.932 -1.076) 2.233 1.091 ( 0.282 0.389 -0.144) 0.502 1.095 ( -0.839 1.544 -1.095) 2.070 1.115 ( 0.050 0.758 -0.939) 1.208 1.131 ( -1.140 0.369 -0.850) 1.469 1.156 ( 1.081 -0.009 -0.418) 1.159 1.168 ( 0.363 -0.079 -0.176) 0.411 1.204 ( -0.223 1.668 0.197) 1.694 1.205 ( 0.843 -0.080 -0.417) 0.944 1.221 ( -1.407 1.125 -0.531) 1.878 1.229 ( -0.774 -0.163 -0.132) 0.802 1.297 ( 2.022 -0.481 1.200) 2.400 1.314 ( 1.851 -0.620 -0.610) 2.045 1.322 ( 1.588 0.605 -0.280) 1.722 1.345 ( -0.802 -0.724 1.454) 1.811 1.348 ( 0.296 1.732 -0.867) 1.960 1.367 ( -1.305 0.123 0.712) 1.492 1.418 ( 1.255 -0.604 0.483) 1.475 1.433 ( -0.827 1.151 0.332) 1.455 1.451 ( 0.300 1.317 0.551) 1.459 1.462 ( -0.039 1.397 1.307) 1.913 1.463 ( 0.778 -0.742 -1.110) 1.545 1.486 ( -1.902 -0.391 -1.352) 2.366 1.514 ( -0.937 1.443 1.413) 2.226 1.523 ( 0.403 1.131 -0.122) 1.207 1.534 ( -1.080 1.121 0.365) 1.599 1.551 ( -0.680 1.287 -1.208) 1.891 1.563 ( 0.529 1.772 1.035) 2.119 1.568 ( -0.030 1.458 -0.470) 1.533 1.574 ( -0.488 1.338 -0.700) 1.587 1.585 ( -0.952 1.498 0.137) 1.781 1.627 ( -1.006 -0.939 -0.034) 1.377 1.635 ( 0.316 -1.090 -0.035) 1.136 1.661 ( -0.378 -0.771 -0.011) 0.859 1.663 ( 0.041 -0.055 -0.428) 0.433 1.682 ( -0.739 0.427 0.602) 1.044 1.687 ( -1.635 -0.253 1.255) 2.077 1.702 ( -0.624 0.610 -0.365) 0.946 1.715 ( -1.280 -0.256 -1.736) 2.172 1.729 ( -1.138 0.184 -1.040) 1.552 1.760 ( -3.164 -0.912 -1.683) 3.697 1.809 ( 2.053 -2.893 1.380) 3.806 1.834 ( 2.820 -1.783 0.447) 3.366 1.850 ( -1.272 -2.229 1.226) 2.844 1.867 ( 0.537 -4.780 0.543) 4.840 1.877 ( -0.167 -5.077 -0.114) 5.081 1.893 ( -1.474 -0.155 -0.111) 1.486 1.925 ( -0.012 -2.892 2.322) 3.709 1.933 ( -0.057 -1.289 0.285) 1.321 1.934 ( -0.885 -1.784 -0.447) 2.041 1.956 ( -2.678 -0.858 0.115) 2.814 1.978 ( 0.233 1.301 1.687) 2.143 1.980 ( 0.640 -0.265 1.698) 1.834 2.019 ( -0.139 -3.069 0.436) 3.103 2.035 ( -1.677 -2.200 0.023) 2.767 2.158 ( 4.744 0.637 -1.280) 4.955 2.188 ( 3.058 -0.830 -1.464) 3.491 2.203 ( 1.549 -0.079 -0.505) 1.631 2.224 ( -0.505 -0.538 -3.723) 3.795 2.322 ( 0.474 0.327 -1.338) 1.457 2.346 ( -0.647 -0.186 -2.017) 2.126 2.362 ( -1.030 -0.473 0.305) 1.173 2.379 ( -1.756 -0.503 -0.418) 1.874 2.413 ( 0.117 0.534 -0.036) 0.548 2.417 ( -0.261 0.811 -0.263) 0.892 2.434 ( 0.265 0.125 0.089) 0.306 2.447 ( -0.938 0.370 -0.463) 1.109 2.775 ( 0.074 0.385 0.564) 0.687 2.778 ( -0.270 0.414 0.586) 0.767 2.793 ( -0.033 -0.305 0.157) 0.344 2.797 ( -0.434 -0.359 0.216) 0.604 3.951 ( 0.121 0.627 0.163) 0.659 3.952 ( 0.046 0.607 0.103) 0.617 3.959 ( -0.192 0.279 0.047) 0.342 3.960 ( -0.281 0.270 0.062) 0.394 4.214 ( 0.407 0.437 0.054) 0.600 4.218 ( 0.056 0.419 -0.062) 0.427 4.251 ( 0.274 -0.845 -0.026) 0.888 4.254 ( -0.051 -0.976 -0.040) 0.978 5.041 ( 0.106 1.134 0.023) 1.139 5.046 ( -0.490 1.402 -0.252) 1.506 5.078 ( 0.048 -0.273 -0.006) 0.277 5.080 ( -0.198 -0.057 -0.135) 0.247 5.415 ( 0.329 0.290 0.377) 0.578 5.420 ( -0.104 0.255 0.373) 0.464 5.437 ( 0.314 -0.428 0.466) 0.706 5.446 ( -0.539 -0.703 0.338) 0.948 6.818 ( 0.111 0.140 0.140) 0.227 6.820 ( -0.154 0.198 0.172) 0.304 6.826 ( 0.387 -0.169 -0.248) 0.490 6.836 ( -0.585 -0.349 -0.430) 0.806 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 0.000 -1.476 -6.950) 7.105 0.316 ( 0.000 1.476 -6.950) 7.105 0.448 ( 0.000 -4.044 6.983) 8.069 0.448 ( 0.000 4.044 6.983) 8.069 0.514 ( 0.000 -7.232 4.027) 8.278 0.514 ( 0.000 7.232 4.027) 8.278 0.620 ( 0.000 -2.534 2.103) 3.293 0.620 ( 0.000 2.534 2.103) 3.293 0.665 ( 0.000 -3.159 -0.903) 3.286 0.665 ( 0.000 3.159 -0.903) 3.286 0.712 ( 0.000 -1.963 1.832) 2.685 0.712 ( 0.000 1.963 1.832) 2.685 0.743 ( 0.000 -2.112 -0.355) 2.142 0.743 ( 0.000 2.112 -0.355) 2.142 0.788 ( 0.000 -0.568 0.901) 1.065 0.788 ( 0.000 0.568 0.901) 1.065 0.824 ( 0.000 -1.062 1.068) 1.506 0.824 ( 0.000 1.062 1.068) 1.506 0.845 ( 0.000 -1.412 0.464) 1.486 0.845 ( 0.000 1.412 0.464) 1.486 0.907 ( 0.000 -0.452 0.055) 0.456 0.907 ( 0.000 0.452 0.055) 0.456 0.933 ( 0.000 -0.676 0.703) 0.976 0.933 ( 0.000 0.676 0.703) 0.976 0.957 ( 0.000 -6.696 -0.394) 6.707 0.957 ( 0.000 6.696 -0.394) 6.707 0.971 ( 0.000 -0.771 0.562) 0.954 0.971 ( 0.000 0.771 0.562) 0.954 1.050 ( 0.000 -0.428 -2.639) 2.673 1.050 ( 0.000 0.428 -2.639) 2.673 1.088 ( 0.000 -1.380 -0.780) 1.585 1.088 ( 0.000 1.380 -0.780) 1.585 1.116 ( 0.000 -0.650 -0.810) 1.039 1.116 ( 0.000 0.650 -0.810) 1.039 1.183 ( 0.000 -1.093 2.303) 2.549 1.183 ( 0.000 1.093 2.303) 2.549 1.223 ( 0.000 -1.059 -2.785) 2.980 1.223 ( 0.000 1.059 -2.785) 2.980 1.242 ( 0.000 -0.004 0.143) 0.143 1.242 ( 0.000 0.004 0.143) 0.143 1.258 ( 0.000 -1.824 -0.365) 1.860 1.258 ( 0.000 1.824 -0.365) 1.860 1.323 ( 0.000 -1.565 -1.309) 2.040 1.323 ( 0.000 1.565 -1.309) 2.040 1.377 ( 0.000 -0.315 -0.277) 0.419 1.377 ( 0.000 0.315 -0.277) 0.419 1.385 ( 0.000 -1.630 -0.829) 1.829 1.385 ( 0.000 1.630 -0.829) 1.829 1.438 ( 0.000 -2.009 -0.607) 2.098 1.438 ( 0.000 2.009 -0.607) 2.098 1.491 ( 0.000 -2.145 0.679) 2.249 1.491 ( 0.000 2.145 0.679) 2.249 1.550 ( 0.000 -0.683 2.166) 2.271 1.550 ( 0.000 0.683 2.166) 2.271 1.587 ( 0.000 -4.093 0.912) 4.194 1.587 ( 0.000 4.093 0.912) 4.194 1.596 ( 0.000 -1.235 0.722) 1.430 1.596 ( 0.000 1.235 0.722) 1.430 1.622 ( 0.000 -3.308 -0.743) 3.390 1.622 ( 0.000 3.308 -0.743) 3.390 1.660 ( 0.000 -1.222 -1.014) 1.588 1.660 ( 0.000 1.222 -1.014) 1.588 1.660 ( 0.000 -0.856 -0.898) 1.241 1.660 ( 0.000 0.856 -0.898) 1.241 1.677 ( 0.000 -0.313 -0.012) 0.313 1.677 ( 0.000 0.313 -0.012) 0.313 1.741 ( 0.000 -0.368 -0.440) 0.574 1.741 ( 0.000 0.368 -0.440) 0.574 1.771 ( 0.000 -2.682 0.656) 2.761 1.771 ( 0.000 2.682 0.656) 2.761 1.795 ( 0.000 -2.082 1.585) 2.617 1.795 ( 0.000 2.082 1.585) 2.617 1.876 ( 0.000 -0.041 -1.079) 1.080 1.876 ( 0.000 0.041 -1.079) 1.080 1.887 ( 0.000 -0.263 0.010) 0.263 1.887 ( 0.000 0.263 0.010) 0.263 1.932 ( 0.000 -0.323 0.316) 0.452 1.932 ( 0.000 0.323 0.316) 0.452 1.949 ( 0.000 -1.178 1.844) 2.188 1.949 ( 0.000 1.178 1.844) 2.188 1.971 ( 0.000 -1.078 0.778) 1.329 1.971 ( 0.000 1.078 0.778) 1.329 2.020 ( 0.000 -0.934 -0.228) 0.962 2.020 ( 0.000 0.934 -0.228) 0.962 2.048 ( 0.000 -0.541 0.889) 1.041 2.048 ( 0.000 0.541 0.889) 1.041 2.174 ( 0.000 -3.278 -1.966) 3.822 2.174 ( 0.000 3.278 -1.966) 3.822 2.352 ( 0.000 -0.926 -2.734) 2.887 2.352 ( 0.000 0.926 -2.734) 2.887 2.396 ( 0.000 -0.241 0.019) 0.242 2.396 ( 0.000 0.241 0.019) 0.242 2.417 ( 0.000 -0.153 -0.151) 0.216 2.417 ( 0.000 0.153 -0.151) 0.216 2.464 ( 0.000 -0.735 -1.048) 1.280 2.464 ( 0.000 0.735 -1.048) 1.280 2.785 ( 0.000 -0.520 -0.113) 0.532 2.785 ( 0.000 0.520 -0.113) 0.532 2.801 ( 0.000 -0.384 0.098) 0.396 2.801 ( 0.000 0.384 0.098) 0.396 3.964 ( 0.000 -0.395 0.169) 0.430 3.964 ( 0.000 0.395 0.169) 0.430 3.970 ( 0.000 -0.468 -0.022) 0.469 3.970 ( 0.000 0.468 -0.022) 0.469 4.203 ( 0.000 -0.120 -0.505) 0.519 4.203 ( 0.000 0.120 -0.505) 0.519 4.241 ( 0.000 -0.271 0.865) 0.906 4.241 ( 0.000 0.271 0.865) 0.906 5.064 ( 0.000 -0.875 0.270) 0.916 5.064 ( 0.000 0.875 0.270) 0.916 5.097 ( 0.000 -0.335 -1.218) 1.263 5.097 ( 0.000 0.335 -1.218) 1.263 5.408 ( 0.000 -0.072 0.036) 0.080 5.408 ( 0.000 0.072 0.036) 0.080 5.440 ( 0.000 -0.226 1.276) 1.295 5.440 ( 0.000 0.226 1.276) 1.295 6.817 ( 0.000 -0.076 0.093) 0.120 6.817 ( 0.000 0.076 0.093) 0.120 6.836 ( 0.000 -0.709 -0.307) 0.773 6.836 ( 0.000 0.709 -0.307) 0.773 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 3.618 -0.855 -4.366) 5.735 0.364 ( 3.618 0.855 -4.366) 5.735 0.477 ( 2.794 -4.361 6.102) 8.004 0.477 ( 2.794 4.361 6.102) 8.004 0.555 ( 1.585 -5.368 1.856) 5.897 0.555 ( 1.585 5.368 1.856) 5.897 0.617 ( 0.976 -2.551 2.803) 3.913 0.617 ( 0.976 2.551 2.803) 3.913 0.660 ( -0.598 -1.184 2.137) 2.515 0.660 ( -0.598 1.184 2.137) 2.515 0.736 ( 2.340 -1.401 -0.532) 2.779 0.736 ( 2.340 1.401 -0.532) 2.779 0.747 ( -0.060 -2.128 -0.340) 2.155 0.747 ( -0.060 2.128 -0.340) 2.155 0.788 ( 0.013 -1.923 -1.097) 2.214 0.788 ( 0.013 1.923 -1.097) 2.214 0.837 ( 1.097 -2.534 1.615) 3.199 0.837 ( 1.097 2.534 1.615) 3.199 0.845 ( 0.368 -2.117 0.724) 2.267 0.845 ( 0.368 2.117 0.724) 2.267 0.887 ( -1.802 -1.163 -0.288) 2.164 0.887 ( -1.802 1.163 -0.288) 2.164 0.915 ( -0.935 -0.851 0.924) 1.566 0.915 ( -0.935 0.851 0.924) 1.566 0.989 ( 2.675 -5.630 -0.223) 6.237 0.989 ( 2.675 5.630 -0.223) 6.237 1.005 ( 2.800 -3.752 -0.187) 4.685 1.005 ( 2.800 3.752 -0.187) 4.685 1.058 ( 0.727 -0.533 -2.717) 2.863 1.058 ( 0.727 0.533 -2.717) 2.863 1.091 ( 0.267 -1.235 -1.034) 1.633 1.091 ( 0.267 1.235 -1.034) 1.633 1.119 ( 0.258 -0.762 -0.295) 0.857 1.119 ( 0.258 0.762 -0.295) 0.857 1.174 ( -1.238 -0.319 0.343) 1.323 1.174 ( -1.238 0.319 0.343) 1.323 1.222 ( -0.237 -0.782 0.737) 1.100 1.222 ( -0.237 0.782 0.737) 1.100 1.240 ( 0.068 -1.526 -0.791) 1.720 1.240 ( 0.068 1.526 -0.791) 1.720 1.267 ( 1.438 -1.738 -0.149) 2.261 1.267 ( 1.438 1.738 -0.149) 2.261 1.317 ( -0.531 -2.047 -0.070) 2.116 1.317 ( -0.531 2.047 -0.070) 2.116 1.384 ( 0.725 -0.804 -0.667) 1.272 1.384 ( 0.725 0.804 -0.667) 1.272 1.403 ( 1.149 -2.325 -0.834) 2.725 1.403 ( 1.149 2.325 -0.834) 2.725 1.455 ( 1.685 -2.034 -1.143) 2.878 1.455 ( 1.685 2.034 -1.143) 2.878 1.503 ( 1.026 -1.604 1.092) 2.195 1.503 ( 1.026 1.604 1.092) 2.195 1.540 ( -0.712 -1.491 1.856) 2.485 1.540 ( -0.712 1.491 1.856) 2.485 1.582 ( -1.176 -0.475 0.508) 1.366 1.582 ( -1.176 0.475 0.508) 1.366 1.590 ( 0.169 -3.123 0.516) 3.170 1.590 ( 0.169 3.123 0.516) 3.170 1.616 ( -0.676 -2.443 -0.247) 2.547 1.616 ( -0.676 2.443 -0.247) 2.547 1.639 ( -1.394 -2.105 -1.318) 2.848 1.639 ( -1.394 2.105 -1.318) 2.848 1.658 ( -0.563 -0.879 -0.441) 1.133 1.658 ( -0.563 0.879 -0.441) 1.133 1.690 ( 0.788 -1.068 -0.051) 1.328 1.690 ( 0.788 1.068 -0.051) 1.328 1.732 ( -0.851 -1.075 -0.082) 1.374 1.732 ( -0.851 1.075 -0.082) 1.374 1.756 ( -1.274 -2.927 0.521) 3.235 1.756 ( -1.274 2.927 0.521) 3.235 1.784 ( -1.420 -1.426 0.223) 2.024 1.784 ( -1.420 1.426 0.223) 2.024 1.818 ( -2.916 -1.438 -0.374) 3.273 1.818 ( -2.916 1.438 -0.374) 3.273 1.859 ( -2.132 -1.670 -0.420) 2.741 1.859 ( -2.132 1.670 -0.420) 2.741 1.921 ( -0.586 -1.294 1.492) 2.060 1.921 ( -0.586 1.294 1.492) 2.060 1.947 ( -1.373 -0.228 0.558) 1.499 1.947 ( -1.373 0.228 0.558) 1.499 1.977 ( 0.783 -0.717 2.418) 2.641 1.977 ( 0.783 0.717 2.418) 2.641 2.054 ( 2.344 -0.559 -0.523) 2.466 2.054 ( 2.344 0.559 -0.523) 2.466 2.103 ( 1.075 -0.746 0.260) 1.334 2.103 ( 1.075 0.746 0.260) 1.334 2.158 ( 1.741 -2.728 -2.428) 4.046 2.158 ( 1.741 2.728 -2.428) 4.046 2.343 ( -0.790 -0.860 -2.731) 2.971 2.343 ( -0.790 0.860 -2.731) 2.971 2.391 ( -0.648 -0.446 -0.034) 0.787 2.391 ( -0.648 0.446 -0.034) 0.787 2.420 ( 0.238 -0.285 -0.070) 0.378 2.420 ( 0.238 0.285 -0.070) 0.378 2.457 ( -0.726 -0.869 -0.621) 1.292 2.457 ( -0.726 0.869 -0.621) 1.292 2.784 ( -0.101 -0.439 -0.003) 0.451 2.784 ( -0.101 0.439 -0.003) 0.451 2.797 ( -0.370 -0.383 0.286) 0.604 2.797 ( -0.370 0.383 0.286) 0.604 3.963 ( -0.113 -0.321 0.138) 0.367 3.963 ( -0.113 0.321 0.138) 0.367 3.967 ( -0.242 -0.362 0.026) 0.437 3.967 ( -0.242 0.362 0.026) 0.437 4.211 ( 0.718 -0.247 -0.441) 0.878 4.211 ( 0.718 0.247 -0.441) 0.878 4.241 ( -0.090 -0.260 0.656) 0.711 4.241 ( -0.090 0.260 0.656) 0.711 5.064 ( -0.011 -0.881 0.190) 0.901 5.064 ( -0.011 0.881 0.190) 0.901 5.087 ( -0.803 -0.372 -0.813) 1.202 5.087 ( -0.803 0.372 -0.813) 1.202 5.413 ( 0.440 -0.216 0.051) 0.493 5.413 ( 0.440 0.216 0.051) 0.493 5.438 ( -0.207 -0.373 1.020) 1.106 5.438 ( -0.207 0.373 1.020) 1.106 6.818 ( 0.095 -0.104 0.056) 0.152 6.818 ( 0.095 0.104 0.056) 0.152 6.833 ( -0.261 -0.612 -0.269) 0.717 6.833 ( -0.261 0.612 -0.269) 0.717 ======================= Grid point 39 (18/27) ======================= q-point: ( 0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 3.561 -1.671 -0.233) 3.940 0.435 ( 3.561 1.671 -0.233) 3.940 0.500 ( -2.286 -2.583 2.595) 4.317 0.500 ( -2.286 2.583 2.595) 4.317 0.570 ( 2.630 -2.790 3.243) 5.022 0.570 ( 2.630 2.790 3.243) 5.022 0.621 ( -1.847 -2.881 2.810) 4.429 0.621 ( -1.847 2.881 2.810) 4.429 0.688 ( 2.872 -1.985 1.844) 3.948 0.688 ( 2.872 1.985 1.844) 3.948 0.727 ( -1.169 -1.807 0.337) 2.179 0.727 ( -1.169 1.807 0.337) 2.179 0.778 ( 0.938 -2.397 -2.672) 3.710 0.778 ( 0.938 2.397 -2.672) 3.710 0.798 ( 0.138 -0.628 -1.153) 1.321 0.798 ( 0.138 0.628 -1.153) 1.321 0.840 ( -0.667 -0.728 -0.738) 1.233 0.840 ( -0.667 0.728 -0.738) 1.233 0.845 ( -0.282 -1.390 -0.415) 1.478 0.845 ( -0.282 1.390 -0.415) 1.478 0.879 ( 1.419 -0.434 1.647) 2.217 0.879 ( 1.419 0.434 1.647) 2.217 0.901 ( -0.629 -1.755 1.514) 2.401 0.901 ( -0.629 1.755 1.514) 2.401 1.044 ( 2.253 -1.897 -1.100) 3.144 1.044 ( 2.253 1.897 -1.100) 3.144 1.063 ( 1.320 -0.780 -0.759) 1.710 1.063 ( 1.320 0.780 -0.759) 1.710 1.076 ( 1.388 -2.805 -2.242) 3.850 1.076 ( 1.388 2.805 -2.242) 3.850 1.102 ( 1.201 -0.166 -1.254) 1.744 1.102 ( 1.201 0.166 -1.254) 1.744 1.117 ( -1.052 -1.063 0.048) 1.496 1.117 ( -1.052 1.063 0.048) 1.496 1.138 ( -1.716 -1.020 -0.873) 2.179 1.138 ( -1.716 1.020 -0.873) 2.179 1.229 ( 1.186 -1.294 0.976) 2.008 1.229 ( 1.186 1.294 0.976) 2.008 1.244 ( 0.082 -2.262 0.318) 2.286 1.244 ( 0.082 2.262 0.318) 2.286 1.294 ( 0.876 -1.940 1.222) 2.455 1.294 ( 0.876 1.940 1.222) 2.455 1.314 ( -0.120 -1.647 0.766) 1.820 1.314 ( -0.120 1.647 0.766) 1.820 1.402 ( 1.068 -1.246 -0.796) 1.824 1.402 ( 1.068 1.246 -0.796) 1.824 1.418 ( 0.075 -2.450 -0.944) 2.626 1.418 ( 0.075 2.450 -0.944) 2.626 1.475 ( 0.247 -0.522 1.007) 1.161 1.475 ( 0.247 0.522 1.007) 1.161 1.507 ( -1.624 -0.631 1.294) 2.170 1.507 ( -1.624 0.631 1.294) 2.170 1.547 ( 1.227 -1.630 -0.426) 2.084 1.547 ( 1.227 1.630 -0.426) 2.084 1.564 ( 0.431 -1.955 0.170) 2.009 1.564 ( 0.431 1.955 0.170) 2.009 1.592 ( -0.122 -1.715 -0.515) 1.795 1.592 ( -0.122 1.715 -0.515) 1.795 1.599 ( -0.505 -2.976 0.049) 3.019 1.599 ( -0.505 2.976 0.049) 3.019 1.617 ( -0.563 -2.353 -0.077) 2.420 1.617 ( -0.563 2.353 -0.077) 2.420 1.634 ( -1.676 -1.024 -0.303) 1.987 1.634 ( -1.676 1.024 -0.303) 1.987 1.700 ( 0.315 -1.173 0.167) 1.226 1.700 ( 0.315 1.173 0.167) 1.226 1.711 ( -0.929 -1.028 0.328) 1.424 1.711 ( -0.929 1.028 0.328) 1.424 1.738 ( 0.097 -3.598 -0.028) 3.600 1.738 ( 0.097 3.598 -0.028) 3.600 1.754 ( -1.027 -1.722 -0.556) 2.081 1.754 ( -1.027 1.722 -0.556) 2.081 1.793 ( 0.005 -1.034 0.330) 1.085 1.793 ( 0.005 1.034 0.330) 1.085 1.818 ( -2.034 -3.048 0.446) 3.691 1.818 ( -2.034 3.048 0.446) 3.691 1.911 ( 0.226 -0.826 -0.750) 1.139 1.911 ( 0.226 0.826 -0.750) 1.139 1.929 ( -0.966 -0.709 0.183) 1.212 1.929 ( -0.966 0.709 0.183) 1.212 1.988 ( 0.508 -0.419 1.623) 1.752 1.988 ( 0.508 0.419 1.623) 1.752 2.014 ( -2.559 -1.185 0.853) 2.947 2.014 ( -2.559 1.185 0.853) 2.947 2.171 ( 3.870 -0.653 -1.349) 4.150 2.171 ( 3.870 0.653 -1.349) 4.150 2.209 ( 0.839 -0.655 -1.537) 1.869 2.209 ( 0.839 0.655 -1.537) 1.869 2.334 ( 0.489 -0.698 -1.710) 1.911 2.334 ( 0.489 0.698 -1.710) 1.911 2.366 ( -1.909 -0.551 -0.166) 1.994 2.366 ( -1.909 0.551 -0.166) 1.994 2.426 ( 0.452 -0.509 -0.102) 0.688 2.426 ( 0.452 0.509 -0.102) 0.688 2.439 ( -0.843 -0.789 -0.262) 1.184 2.439 ( -0.843 0.789 -0.262) 1.184 2.783 ( 0.127 -0.316 0.258) 0.428 2.783 ( 0.127 0.316 0.258) 0.428 2.789 ( -0.401 -0.312 0.422) 0.660 2.789 ( -0.401 0.312 0.422) 0.660 3.961 ( -0.031 -0.148 0.099) 0.181 3.961 ( -0.031 0.148 0.099) 0.181 3.963 ( -0.188 -0.150 0.083) 0.255 3.963 ( -0.188 0.150 0.083) 0.255 4.226 ( 0.697 -0.296 -0.185) 0.780 4.226 ( 0.697 0.296 -0.185) 0.780 4.237 ( -0.348 -0.256 0.222) 0.486 4.237 ( -0.348 0.256 0.222) 0.486 5.065 ( 0.166 -0.872 0.006) 0.888 5.065 ( 0.166 0.872 0.006) 0.888 5.072 ( -0.563 -0.756 -0.286) 0.984 5.072 ( -0.563 0.756 -0.286) 0.984 5.423 ( 0.499 -0.330 0.226) 0.639 5.423 ( 0.499 0.330 0.226) 0.639 5.432 ( -0.401 -0.411 0.568) 0.808 5.432 ( -0.401 0.411 0.568) 0.808 6.821 ( 0.224 -0.203 -0.041) 0.305 6.821 ( 0.224 0.203 -0.041) 0.305 6.827 ( -0.324 -0.395 -0.166) 0.537 6.827 ( -0.324 0.395 -0.166) 0.537 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.245 ( 0.000 0.000 -8.214) 8.214 0.245 ( 0.000 0.000 8.214) 8.214 0.260 ( 0.000 0.000 -7.446) 7.446 0.260 ( 0.000 0.000 7.446) 7.446 0.447 ( 0.000 0.000 -4.200) 4.200 0.447 ( 0.000 0.000 4.200) 4.200 0.590 ( 0.000 0.000 -6.803) 6.803 0.590 ( 0.000 0.000 6.803) 6.803 0.641 ( 0.000 0.000 -0.752) 0.752 0.641 ( 0.000 0.000 0.752) 0.752 0.683 ( 0.000 0.000 -3.747) 3.747 0.683 ( 0.000 0.000 3.747) 3.747 0.760 ( 0.000 0.000 -2.013) 2.013 0.760 ( 0.000 0.000 2.013) 2.013 0.787 ( 0.000 0.000 -3.126) 3.126 0.787 ( 0.000 0.000 3.126) 3.126 0.826 ( 0.000 0.000 -1.802) 1.802 0.826 ( 0.000 0.000 1.802) 1.802 0.833 ( 0.000 0.000 -4.097) 4.097 0.833 ( 0.000 0.000 4.097) 4.097 0.846 ( 0.000 0.000 -2.977) 2.977 0.846 ( 0.000 0.000 2.977) 2.977 0.893 ( 0.000 0.000 -1.817) 1.817 0.893 ( 0.000 0.000 1.817) 1.817 0.985 ( 0.000 0.000 -1.400) 1.400 0.985 ( 0.000 0.000 1.400) 1.400 1.020 ( 0.000 0.000 -2.093) 2.093 1.020 ( 0.000 0.000 2.093) 2.093 1.062 ( 0.000 0.000 -0.580) 0.580 1.062 ( 0.000 0.000 0.580) 0.580 1.072 ( 0.000 0.000 -0.024) 0.024 1.072 ( 0.000 0.000 0.024) 0.024 1.118 ( 0.000 0.000 -0.633) 0.633 1.118 ( 0.000 0.000 0.633) 0.633 1.147 ( 0.000 0.000 -1.706) 1.706 1.147 ( 0.000 0.000 1.706) 1.706 1.154 ( 0.000 0.000 -0.503) 0.503 1.154 ( 0.000 0.000 0.503) 0.503 1.194 ( 0.000 0.000 -3.423) 3.423 1.194 ( 0.000 0.000 3.423) 3.423 1.269 ( 0.000 0.000 -2.422) 2.422 1.269 ( 0.000 0.000 2.422) 2.422 1.310 ( 0.000 0.000 -1.564) 1.564 1.310 ( 0.000 0.000 1.564) 1.564 1.314 ( 0.000 0.000 -1.340) 1.340 1.314 ( 0.000 0.000 1.340) 1.340 1.405 ( 0.000 0.000 -1.034) 1.034 1.405 ( 0.000 0.000 1.034) 1.034 1.427 ( 0.000 0.000 -0.033) 0.033 1.427 ( 0.000 0.000 0.033) 0.033 1.529 ( 0.000 0.000 -0.177) 0.177 1.529 ( 0.000 0.000 0.177) 0.177 1.531 ( 0.000 0.000 -0.164) 0.164 1.531 ( 0.000 0.000 0.164) 0.164 1.553 ( 0.000 0.000 -0.831) 0.831 1.553 ( 0.000 0.000 0.831) 0.831 1.553 ( 0.000 0.000 -0.791) 0.791 1.553 ( 0.000 0.000 0.791) 0.791 1.630 ( 0.000 0.000 -0.940) 0.940 1.630 ( 0.000 0.000 0.940) 0.940 1.637 ( 0.000 0.000 -0.420) 0.420 1.637 ( 0.000 0.000 0.420) 0.420 1.678 ( 0.000 0.000 -0.486) 0.486 1.678 ( 0.000 0.000 0.486) 0.486 1.766 ( 0.000 0.000 -1.566) 1.566 1.766 ( 0.000 0.000 1.566) 1.566 1.807 ( 0.000 0.000 -2.393) 2.393 1.807 ( 0.000 0.000 2.393) 2.393 1.825 ( 0.000 0.000 -1.266) 1.266 1.825 ( 0.000 0.000 1.266) 1.266 1.827 ( 0.000 0.000 -0.220) 0.220 1.827 ( 0.000 0.000 0.220) 0.220 1.887 ( 0.000 0.000 -0.709) 0.709 1.887 ( 0.000 0.000 0.709) 0.709 1.924 ( 0.000 0.000 -0.383) 0.383 1.924 ( 0.000 0.000 0.383) 0.383 1.957 ( 0.000 0.000 -0.796) 0.796 1.957 ( 0.000 0.000 0.796) 0.796 1.960 ( 0.000 0.000 -0.261) 0.261 1.960 ( 0.000 0.000 0.261) 0.261 1.983 ( 0.000 0.000 -1.143) 1.143 1.983 ( 0.000 0.000 1.143) 1.143 2.023 ( 0.000 0.000 -0.926) 0.926 2.023 ( 0.000 0.000 0.926) 0.926 2.091 ( 0.000 0.000 -0.941) 0.941 2.091 ( 0.000 0.000 0.941) 0.941 2.106 ( 0.000 0.000 -1.054) 1.054 2.106 ( 0.000 0.000 1.054) 1.054 2.368 ( 0.000 0.000 -0.465) 0.465 2.368 ( 0.000 0.000 0.465) 0.465 2.393 ( 0.000 0.000 -1.399) 1.399 2.393 ( 0.000 0.000 1.399) 1.399 2.405 ( 0.000 0.000 -0.184) 0.184 2.405 ( 0.000 0.000 0.184) 0.184 2.434 ( 0.000 0.000 -0.365) 0.365 2.434 ( 0.000 0.000 0.365) 0.365 2.791 ( 0.000 0.000 -0.410) 0.410 2.791 ( 0.000 0.000 0.410) 0.410 2.811 ( 0.000 0.000 -0.898) 0.898 2.811 ( 0.000 0.000 0.898) 0.898 3.938 ( 0.000 0.000 -0.026) 0.026 3.938 ( 0.000 0.000 0.026) 0.026 3.967 ( 0.000 0.000 -0.089) 0.089 3.967 ( 0.000 0.000 0.089) 0.089 4.196 ( 0.000 0.000 -0.055) 0.055 4.196 ( 0.000 0.000 0.055) 0.055 4.260 ( 0.000 0.000 -0.818) 0.818 4.260 ( 0.000 0.000 0.818) 0.818 5.026 ( 0.000 0.000 -0.010) 0.010 5.026 ( 0.000 0.000 0.010) 0.010 5.081 ( 0.000 0.000 -0.042) 0.042 5.081 ( 0.000 0.000 0.042) 0.042 5.410 ( 0.000 0.000 -0.001) 0.001 5.410 ( 0.000 0.000 0.001) 0.001 5.472 ( 0.000 0.000 -1.643) 1.643 5.472 ( 0.000 0.000 1.643) 1.643 6.816 ( 0.000 0.000 -0.168) 0.168 6.816 ( 0.000 0.000 0.168) 0.168 6.844 ( 0.000 0.000 -1.042) 1.042 6.844 ( 0.000 0.000 1.042) 1.042 ======================= Grid point 52 (20/27) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 4.884 0.000 -5.823) 7.600 0.317 ( 4.884 0.000 5.823) 7.600 0.371 ( 8.614 0.000 -2.162) 8.882 0.371 ( 8.614 0.000 2.162) 8.882 0.486 ( 2.724 0.000 -6.157) 6.733 0.486 ( 2.724 0.000 6.157) 6.733 0.622 ( 3.116 0.000 -4.566) 5.528 0.622 ( 3.116 0.000 4.566) 5.528 0.635 ( -0.865 0.000 -0.479) 0.989 0.635 ( -0.865 0.000 0.479) 0.989 0.702 ( 2.199 0.000 -1.150) 2.482 0.702 ( 2.199 0.000 1.150) 2.482 0.732 ( -2.092 0.000 -1.392) 2.513 0.732 ( -2.092 0.000 1.392) 2.513 0.761 ( -1.727 0.000 -1.646) 2.386 0.761 ( -1.727 0.000 1.646) 2.386 0.829 ( 0.089 0.000 -1.659) 1.662 0.829 ( 0.089 0.000 1.659) 1.662 0.855 ( 0.772 0.000 -1.669) 1.838 0.855 ( 0.772 0.000 1.669) 1.838 0.863 ( 2.141 0.000 -3.258) 3.898 0.863 ( 2.141 0.000 3.258) 3.898 0.919 ( 2.075 0.000 -0.925) 2.272 0.919 ( 2.075 0.000 0.925) 2.272 0.967 ( -1.524 0.000 -0.619) 1.645 0.967 ( -1.524 0.000 0.619) 1.645 1.008 ( -0.587 0.000 -2.353) 2.425 1.008 ( -0.587 0.000 2.353) 2.425 1.018 ( -3.170 0.000 -1.909) 3.700 1.018 ( -3.170 0.000 1.909) 3.700 1.081 ( -0.313 0.000 -0.951) 1.001 1.081 ( -0.313 0.000 0.951) 1.001 1.098 ( 0.439 0.000 -1.523) 1.585 1.098 ( 0.439 0.000 1.523) 1.585 1.138 ( -0.020 0.000 -0.539) 0.540 1.138 ( -0.020 0.000 0.539) 0.540 1.193 ( -0.392 0.000 -3.436) 3.458 1.193 ( -0.392 0.000 3.436) 3.458 1.215 ( 3.714 0.000 -0.487) 3.746 1.215 ( 3.714 0.000 0.487) 3.746 1.279 ( -2.576 0.000 -0.789) 2.694 1.279 ( -2.576 0.000 0.789) 2.694 1.297 ( 1.861 0.000 -2.046) 2.766 1.297 ( 1.861 0.000 2.046) 2.766 1.348 ( 3.172 0.000 -1.535) 3.524 1.348 ( 3.172 0.000 1.535) 3.524 1.418 ( 0.928 0.000 -0.770) 1.206 1.418 ( 0.928 0.000 0.770) 1.206 1.431 ( 0.315 0.000 -0.783) 0.844 1.431 ( 0.315 0.000 0.783) 0.844 1.515 ( -0.832 0.000 -1.409) 1.637 1.515 ( -0.832 0.000 1.409) 1.637 1.516 ( -1.556 0.000 -0.567) 1.656 1.516 ( -1.556 0.000 0.567) 1.656 1.539 ( -1.096 0.000 -0.132) 1.103 1.539 ( -1.096 0.000 0.132) 1.103 1.550 ( -0.003 0.000 -0.838) 0.838 1.550 ( -0.003 0.000 0.838) 0.838 1.635 ( -1.444 0.000 -1.655) 2.196 1.635 ( -1.444 0.000 1.655) 2.196 1.649 ( 0.932 0.000 -0.100) 0.937 1.649 ( 0.932 0.000 0.100) 0.937 1.673 ( -4.264 0.000 -0.882) 4.354 1.673 ( -4.264 0.000 0.882) 4.354 1.677 ( -0.153 0.000 -0.364) 0.395 1.677 ( -0.153 0.000 0.364) 0.395 1.767 ( -3.913 0.000 -1.262) 4.111 1.767 ( -3.913 0.000 1.262) 4.111 1.820 ( -3.317 0.000 -1.679) 3.718 1.820 ( -3.317 0.000 1.679) 3.718 1.830 ( 0.502 0.000 -0.249) 0.560 1.830 ( 0.502 0.000 0.249) 0.560 1.898 ( 0.807 0.000 -0.217) 0.835 1.898 ( 0.807 0.000 0.217) 0.835 1.909 ( 0.135 0.000 -1.997) 2.002 1.909 ( 0.135 0.000 1.997) 2.002 1.950 ( -0.435 0.000 -1.727) 1.781 1.950 ( -0.435 0.000 1.727) 1.781 1.963 ( 0.325 0.000 -0.370) 0.492 1.963 ( 0.325 0.000 0.370) 0.492 2.012 ( 1.755 0.000 -0.579) 1.848 2.012 ( 1.755 0.000 0.579) 1.848 2.065 ( 3.029 0.000 -4.591) 5.500 2.065 ( 3.029 0.000 4.591) 5.500 2.098 ( -0.703 0.000 -0.932) 1.167 2.098 ( -0.703 0.000 0.932) 1.167 2.138 ( 4.066 0.000 -0.553) 4.103 2.138 ( 4.066 0.000 0.553) 4.103 2.336 ( -1.910 0.000 -1.294) 2.307 2.336 ( -1.910 0.000 1.294) 2.307 2.400 ( -0.356 0.000 -0.827) 0.900 2.400 ( -0.356 0.000 0.827) 0.900 2.405 ( 0.034 0.000 -0.157) 0.160 2.405 ( 0.034 0.000 0.157) 0.160 2.433 ( -0.090 0.000 -0.303) 0.316 2.433 ( -0.090 0.000 0.303) 0.316 2.785 ( -0.411 0.000 -0.304) 0.511 2.785 ( -0.411 0.000 0.304) 0.511 2.809 ( -0.340 0.000 -0.667) 0.749 2.809 ( -0.340 0.000 0.667) 0.749 3.940 ( 0.195 0.000 -0.048) 0.201 3.940 ( 0.195 0.000 0.048) 0.201 3.963 ( -0.315 0.000 -0.086) 0.326 3.963 ( -0.315 0.000 0.086) 0.326 4.203 ( 0.546 0.000 -0.295) 0.621 4.203 ( 0.546 0.000 0.295) 0.621 4.261 ( 0.084 0.000 -0.639) 0.645 4.261 ( 0.084 0.000 0.639) 0.645 5.026 ( 0.026 0.000 -0.004) 0.026 5.026 ( 0.026 0.000 0.004) 0.026 5.080 ( -0.026 0.000 -0.032) 0.041 5.080 ( -0.026 0.000 0.032) 0.041 5.413 ( 0.267 0.000 -0.311) 0.410 5.413 ( 0.267 0.000 0.311) 0.410 5.464 ( -0.667 0.000 -1.250) 1.417 5.464 ( -0.667 0.000 1.250) 1.417 6.817 ( 0.119 0.000 -0.209) 0.240 6.817 ( 0.119 0.000 0.209) 0.240 6.838 ( -0.499 0.000 -1.001) 1.119 6.838 ( -0.499 0.000 1.001) 1.119 ======================= Grid point 54 (21/27) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 4.090 0.000 -2.810) 4.963 0.417 ( 4.090 0.000 2.810) 4.963 0.500 ( 2.761 0.000 -4.522) 5.298 0.500 ( 2.761 0.000 4.522) 5.298 0.526 ( 2.255 0.000 -3.060) 3.801 0.526 ( 2.255 0.000 3.060) 3.801 0.595 ( -2.606 0.000 -1.382) 2.950 0.595 ( -2.606 0.000 1.382) 2.950 0.663 ( 0.116 0.000 -4.296) 4.298 0.663 ( 0.116 0.000 4.296) 4.298 0.707 ( -0.321 0.000 -0.101) 0.336 0.707 ( -0.321 0.000 0.101) 0.336 0.718 ( -0.848 0.000 -4.423) 4.504 0.718 ( -0.848 0.000 4.423) 4.504 0.787 ( 3.664 0.000 -2.172) 4.259 0.787 ( 3.664 0.000 2.172) 4.259 0.825 ( -0.346 0.000 -0.724) 0.802 0.825 ( -0.346 0.000 0.724) 0.802 0.874 ( 0.885 0.000 -0.620) 1.081 0.874 ( 0.885 0.000 0.620) 1.081 0.890 ( -1.227 0.000 -0.623) 1.376 0.890 ( -1.227 0.000 0.623) 1.376 0.937 ( -1.159 0.000 -0.161) 1.170 0.937 ( -1.159 0.000 0.161) 1.170 0.939 ( 1.694 0.000 -0.998) 1.966 0.939 ( 1.694 0.000 0.998) 1.966 0.995 ( 0.221 0.000 -1.193) 1.213 0.995 ( 0.221 0.000 1.193) 1.213 1.006 ( 0.178 0.000 -1.036) 1.051 1.006 ( 0.178 0.000 1.036) 1.051 1.065 ( -0.621 0.000 -0.490) 0.791 1.065 ( -0.621 0.000 0.490) 0.791 1.125 ( 1.462 0.000 -0.835) 1.683 1.125 ( 1.462 0.000 0.835) 1.683 1.162 ( 2.017 0.000 -2.278) 3.043 1.162 ( 2.017 0.000 2.278) 3.043 1.183 ( -0.433 0.000 -1.858) 1.908 1.183 ( -0.433 0.000 1.858) 1.908 1.208 ( -2.298 0.000 -0.227) 2.309 1.208 ( -2.298 0.000 0.227) 2.309 1.302 ( 2.723 0.000 -0.271) 2.737 1.302 ( 2.723 0.000 0.271) 2.737 1.332 ( 1.309 0.000 -0.956) 1.621 1.332 ( 1.309 0.000 0.956) 1.621 1.383 ( 0.209 0.000 -0.704) 0.734 1.383 ( 0.209 0.000 0.704) 0.734 1.424 ( -0.714 0.000 -0.353) 0.797 1.424 ( -0.714 0.000 0.353) 0.797 1.457 ( 2.048 0.000 -1.767) 2.705 1.457 ( 2.048 0.000 1.767) 2.705 1.491 ( -0.164 0.000 -0.487) 0.514 1.491 ( -0.164 0.000 0.487) 0.514 1.493 ( -2.337 0.000 -0.402) 2.371 1.493 ( -2.337 0.000 0.402) 2.371 1.516 ( -1.126 0.000 -0.267) 1.157 1.516 ( -1.126 0.000 0.267) 1.157 1.529 ( -1.889 0.000 -1.235) 2.257 1.529 ( -1.889 0.000 1.235) 2.257 1.564 ( -1.504 0.000 -1.216) 1.934 1.564 ( -1.504 0.000 1.216) 1.934 1.664 ( 0.456 0.000 -0.091) 0.465 1.664 ( 0.456 0.000 0.091) 0.465 1.668 ( 1.683 0.000 -1.598) 2.321 1.668 ( 1.683 0.000 1.598) 2.321 1.674 ( -0.140 0.000 -0.159) 0.211 1.674 ( -0.140 0.000 0.159) 0.211 1.701 ( -1.656 0.000 -1.289) 2.099 1.701 ( -1.656 0.000 1.289) 2.099 1.738 ( -4.276 0.000 -2.506) 4.956 1.738 ( -4.276 0.000 2.506) 4.956 1.841 ( 0.370 0.000 -0.279) 0.464 1.841 ( 0.370 0.000 0.279) 0.464 1.899 ( -0.643 0.000 -1.514) 1.645 1.899 ( -0.643 0.000 1.514) 1.645 1.910 ( 0.297 0.000 -0.457) 0.545 1.910 ( 0.297 0.000 0.457) 0.545 1.969 ( 1.536 0.000 -0.488) 1.611 1.969 ( 1.536 0.000 0.488) 1.611 1.972 ( 0.430 0.000 -0.235) 0.490 1.972 ( 0.430 0.000 0.235) 0.490 2.011 ( -0.961 0.000 -0.560) 1.112 2.011 ( -0.961 0.000 0.560) 1.112 2.084 ( -0.542 0.000 -0.441) 0.699 2.084 ( -0.542 0.000 0.441) 0.699 2.135 ( 2.708 0.000 -1.924) 3.321 2.135 ( 2.708 0.000 1.924) 3.321 2.202 ( 1.480 0.000 -0.393) 1.531 2.202 ( 1.480 0.000 0.393) 1.531 2.314 ( 0.130 0.000 -1.058) 1.066 2.314 ( 0.130 0.000 1.058) 1.066 2.374 ( -1.775 0.000 -0.238) 1.791 2.374 ( -1.775 0.000 0.238) 1.791 2.406 ( 0.029 0.000 -0.066) 0.072 2.406 ( 0.029 0.000 0.066) 0.072 2.432 ( -0.063 0.000 -0.122) 0.137 2.432 ( -0.063 0.000 0.122) 0.137 2.779 ( -0.088 0.000 -0.159) 0.182 2.779 ( -0.088 0.000 0.159) 0.182 2.800 ( -0.339 0.000 -0.269) 0.433 2.800 ( -0.339 0.000 0.269) 0.433 3.945 ( 0.230 0.000 -0.066) 0.239 3.945 ( 0.230 0.000 0.066) 0.239 3.956 ( -0.312 0.000 -0.074) 0.321 3.956 ( -0.312 0.000 0.074) 0.321 4.212 ( 0.254 0.000 -0.143) 0.292 4.212 ( 0.254 0.000 0.143) 0.292 4.263 ( 0.043 0.000 -0.223) 0.227 4.263 ( 0.043 0.000 0.223) 0.227 5.026 ( 0.016 0.000 -0.003) 0.016 5.026 ( 0.016 0.000 0.003) 0.016 5.080 ( -0.015 0.000 -0.011) 0.018 5.080 ( -0.015 0.000 0.011) 0.018 5.419 ( 0.201 0.000 -0.251) 0.321 5.419 ( 0.201 0.000 0.251) 0.321 5.452 ( -0.377 0.000 -0.528) 0.648 5.452 ( -0.377 0.000 0.528) 0.648 6.821 ( 0.278 0.000 -0.365) 0.459 6.821 ( 0.278 0.000 0.365) 0.459 6.828 ( -0.455 0.000 -0.684) 0.822 6.828 ( -0.455 0.000 0.684) 0.822 ======================= Grid point 60 (22/27) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 0.000 -0.046 -2.939) 2.939 0.250 ( 0.000 -0.046 2.939) 2.939 0.442 ( 0.000 6.161 -1.747) 6.404 0.442 ( 0.000 6.161 1.747) 6.404 0.475 ( 0.000 5.848 -0.252) 5.853 0.475 ( 0.000 5.848 0.252) 5.853 0.631 ( 0.000 4.834 -4.194) 6.399 0.631 ( 0.000 4.834 4.194) 6.399 0.654 ( 0.000 0.152 -2.554) 2.558 0.654 ( 0.000 0.152 2.554) 2.558 0.713 ( 0.000 2.111 -0.395) 2.147 0.713 ( 0.000 2.111 0.395) 2.147 0.760 ( 0.000 -2.868 -0.429) 2.900 0.760 ( 0.000 -2.868 0.429) 2.900 0.779 ( 0.000 0.244 -0.918) 0.950 0.779 ( 0.000 0.244 0.918) 0.950 0.806 ( 0.000 -0.694 -1.704) 1.840 0.806 ( 0.000 -0.694 1.704) 1.840 0.830 ( 0.000 0.371 -1.151) 1.209 0.830 ( 0.000 0.371 1.151) 1.209 0.863 ( 0.000 1.808 -1.124) 2.129 0.863 ( 0.000 1.808 1.124) 2.129 0.892 ( 0.000 2.283 -2.826) 3.633 0.892 ( 0.000 2.283 2.826) 3.633 0.998 ( 0.000 -2.388 -0.610) 2.465 0.998 ( 0.000 -2.388 0.610) 2.465 1.023 ( 0.000 0.319 -2.146) 2.170 1.023 ( 0.000 0.319 2.146) 2.170 1.048 ( 0.000 -0.757 -2.099) 2.231 1.048 ( 0.000 -0.757 2.099) 2.231 1.071 ( 0.000 -0.012 -1.084) 1.084 1.071 ( 0.000 -0.012 1.084) 1.084 1.134 ( 0.000 0.208 -0.328) 0.389 1.134 ( 0.000 0.208 0.328) 0.389 1.154 ( 0.000 1.321 -1.030) 1.676 1.154 ( 0.000 1.321 1.030) 1.676 1.193 ( 0.000 1.304 -0.349) 1.350 1.193 ( 0.000 1.304 0.349) 1.350 1.201 ( 0.000 1.622 -3.087) 3.487 1.201 ( 0.000 1.622 3.087) 3.487 1.262 ( 0.000 -0.065 -1.787) 1.788 1.262 ( 0.000 -0.065 1.787) 1.788 1.285 ( 0.000 0.959 -1.054) 1.425 1.285 ( 0.000 0.959 1.054) 1.425 1.352 ( 0.000 0.574 -0.823) 1.004 1.352 ( 0.000 0.574 0.823) 1.004 1.398 ( 0.000 -1.856 -0.654) 1.968 1.398 ( 0.000 -1.856 0.654) 1.968 1.434 ( 0.000 2.289 -0.083) 2.291 1.434 ( 0.000 2.289 0.083) 2.291 1.475 ( 0.000 -1.848 -0.341) 1.879 1.475 ( 0.000 -1.848 0.341) 1.879 1.542 ( 0.000 0.858 -0.358) 0.930 1.542 ( 0.000 0.858 0.358) 0.930 1.571 ( 0.000 1.495 -0.514) 1.580 1.571 ( 0.000 1.495 0.514) 1.580 1.590 ( 0.000 1.403 -0.136) 1.410 1.590 ( 0.000 1.403 0.136) 1.410 1.628 ( 0.000 0.262 -0.298) 0.397 1.628 ( 0.000 0.262 0.298) 0.397 1.639 ( 0.000 0.287 -0.614) 0.678 1.639 ( 0.000 0.287 0.614) 0.678 1.677 ( 0.000 -0.259 -0.320) 0.412 1.677 ( 0.000 -0.259 0.320) 0.412 1.736 ( 0.000 -4.287 -0.286) 4.297 1.736 ( 0.000 -4.287 0.286) 4.297 1.759 ( 0.000 -1.351 -0.106) 1.355 1.759 ( 0.000 -1.351 0.106) 1.355 1.787 ( 0.000 -2.520 -0.461) 2.562 1.787 ( 0.000 -2.520 0.461) 2.562 1.846 ( 0.000 0.611 -1.435) 1.560 1.846 ( 0.000 0.611 1.435) 1.560 1.891 ( 0.000 -2.109 -0.467) 2.160 1.891 ( 0.000 -2.109 0.467) 2.160 1.912 ( 0.000 0.088 -0.151) 0.174 1.912 ( 0.000 0.088 0.151) 0.174 1.947 ( 0.000 -0.627 -0.122) 0.639 1.947 ( 0.000 -0.627 0.122) 0.639 1.955 ( 0.000 -1.197 -0.047) 1.198 1.955 ( 0.000 -1.197 0.047) 1.198 1.998 ( 0.000 -1.674 -0.384) 1.717 1.998 ( 0.000 -1.674 0.384) 1.717 2.022 ( 0.000 1.652 -2.323) 2.851 2.022 ( 0.000 1.652 2.323) 2.851 2.083 ( 0.000 -0.232 -2.293) 2.305 2.083 ( 0.000 -0.232 2.293) 2.305 2.098 ( 0.000 0.616 -3.537) 3.590 2.098 ( 0.000 0.616 3.537) 3.590 2.343 ( 0.000 -1.517 -1.021) 1.829 2.343 ( 0.000 -1.517 1.021) 1.829 2.392 ( 0.000 0.224 -0.491) 0.540 2.392 ( 0.000 0.224 0.491) 0.540 2.412 ( 0.000 0.257 -0.026) 0.258 2.412 ( 0.000 0.257 0.026) 0.258 2.451 ( 0.000 0.627 -0.683) 0.927 2.451 ( 0.000 0.627 0.683) 0.927 2.788 ( 0.000 -0.291 -0.503) 0.581 2.788 ( 0.000 -0.291 0.503) 0.581 2.804 ( 0.000 -0.237 -0.687) 0.727 2.804 ( 0.000 -0.237 0.687) 0.727 3.950 ( 0.000 0.929 -0.060) 0.931 3.950 ( 0.000 0.929 0.060) 0.931 3.970 ( 0.000 0.205 -0.142) 0.249 3.970 ( 0.000 0.205 0.142) 0.249 4.197 ( 0.000 0.080 -0.062) 0.102 4.197 ( 0.000 0.080 0.062) 0.102 4.255 ( 0.000 -0.372 -0.431) 0.569 4.255 ( 0.000 -0.372 0.431) 0.569 5.050 ( 0.000 1.547 -0.948) 1.815 5.050 ( 0.000 1.547 0.948) 1.815 5.081 ( 0.000 0.035 -0.191) 0.194 5.081 ( 0.000 0.035 0.191) 0.194 5.410 ( 0.000 -0.020 -0.002) 0.020 5.410 ( 0.000 -0.020 0.002) 0.020 5.461 ( 0.000 -0.716 -0.783) 1.060 5.461 ( 0.000 -0.716 0.783) 1.060 6.817 ( 0.000 0.115 -0.058) 0.128 6.817 ( 0.000 0.115 0.058) 0.128 6.838 ( 0.000 -0.440 -0.891) 0.993 6.838 ( 0.000 -0.440 0.891) 0.993 ======================= Grid point 62 (23/27) ======================= q-point: ( 0.20 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 6.198 -0.723 -1.234) 6.361 0.334 ( 6.198 -0.723 1.234) 6.361 0.483 ( 2.052 6.188 -2.801) 7.096 0.483 ( 2.052 6.188 2.801) 7.096 0.504 ( 3.456 3.162 -5.107) 6.930 0.504 ( 3.456 3.162 5.107) 6.930 0.645 ( -0.365 2.991 -2.834) 4.136 0.645 ( -0.365 2.991 2.834) 4.136 0.666 ( 2.232 0.971 -0.810) 2.565 0.666 ( 2.232 0.971 0.810) 2.565 0.715 ( -0.147 2.241 -1.410) 2.652 0.715 ( -0.147 2.241 1.410) 2.652 0.754 ( -1.337 -0.058 -1.922) 2.342 0.754 ( -1.337 -0.058 1.922) 2.342 0.776 ( 1.172 -0.822 -0.421) 1.492 0.776 ( 1.172 -0.822 0.421) 1.492 0.810 ( 1.697 -1.256 -1.357) 2.510 0.810 ( 1.697 -1.256 1.357) 2.510 0.858 ( -0.924 1.806 -1.020) 2.271 0.858 ( -0.924 1.806 1.020) 2.271 0.875 ( 0.798 0.053 -0.109) 0.807 0.875 ( 0.798 0.053 0.109) 0.807 0.889 ( 2.014 1.960 -1.373) 3.128 0.889 ( 2.014 1.960 1.373) 3.128 0.975 ( -1.517 -1.996 -1.088) 2.733 0.975 ( -1.517 -1.996 1.088) 2.733 1.012 ( -0.255 0.973 -0.429) 1.093 1.012 ( -0.255 0.973 0.429) 1.093 1.046 ( -0.427 1.423 -0.651) 1.622 1.046 ( -0.427 1.423 0.651) 1.622 1.089 ( 1.273 -0.727 -1.634) 2.195 1.089 ( 1.273 -0.727 1.634) 2.195 1.110 ( -1.542 1.338 -0.743) 2.173 1.110 ( -1.542 1.338 0.743) 2.173 1.158 ( 0.622 1.100 -0.266) 1.291 1.158 ( 0.622 1.100 0.266) 1.291 1.187 ( -0.338 0.403 -1.456) 1.548 1.187 ( -0.338 0.403 1.456) 1.548 1.230 ( 1.430 1.302 -1.384) 2.378 1.230 ( 1.430 1.302 1.384) 2.378 1.272 ( 0.616 0.186 -0.802) 1.028 1.272 ( 0.616 0.186 0.802) 1.028 1.311 ( 1.491 0.055 -2.102) 2.577 1.311 ( 1.491 0.055 2.102) 2.577 1.359 ( 1.562 1.262 -1.002) 2.244 1.359 ( 1.562 1.262 1.002) 2.244 1.398 ( 0.424 -1.703 -0.766) 1.915 1.398 ( 0.424 -1.703 0.766) 1.915 1.448 ( 0.856 2.639 -0.065) 2.775 1.448 ( 0.856 2.639 0.065) 2.775 1.472 ( -0.119 -1.718 -1.225) 2.113 1.472 ( -0.119 -1.718 1.225) 2.113 1.535 ( -0.738 1.001 -1.252) 1.765 1.535 ( -0.738 1.001 1.252) 1.765 1.568 ( -0.385 1.547 -0.547) 1.686 1.568 ( -0.385 1.547 0.547) 1.686 1.575 ( -0.778 1.658 -1.083) 2.128 1.575 ( -0.778 1.658 1.083) 2.128 1.619 ( -1.202 -0.328 -0.643) 1.402 1.619 ( -1.202 -0.328 0.643) 1.402 1.637 ( -1.437 -0.998 -0.522) 1.826 1.637 ( -1.437 -0.998 0.522) 1.826 1.669 ( -0.783 0.553 -0.527) 1.094 1.669 ( -0.783 0.553 0.527) 1.094 1.702 ( -0.725 0.159 -0.981) 1.230 1.702 ( -0.725 0.159 0.981) 1.230 1.759 ( -2.537 -1.345 -0.976) 3.033 1.759 ( -2.537 -1.345 0.976) 3.033 1.771 ( -0.660 -3.243 -0.979) 3.452 1.771 ( -0.660 -3.243 0.979) 3.452 1.814 ( -1.998 -0.696 -0.661) 2.217 1.814 ( -1.998 -0.696 0.661) 2.217 1.865 ( -0.011 -3.833 -0.437) 3.857 1.865 ( -0.011 -3.833 0.437) 3.857 1.911 ( -1.392 -0.129 -1.285) 1.898 1.911 ( -1.392 -0.129 1.285) 1.898 1.937 ( -0.123 -1.406 -1.067) 1.769 1.937 ( -0.123 -1.406 1.067) 1.769 1.969 ( 0.121 -1.003 -0.421) 1.094 1.969 ( 0.121 -1.003 0.421) 1.094 2.016 ( 0.470 0.741 -1.863) 2.060 2.016 ( 0.470 0.741 1.863) 2.060 2.049 ( -1.271 -1.112 -1.424) 2.209 2.049 ( -1.271 -1.112 1.424) 2.209 2.075 ( 2.860 0.083 -3.592) 4.592 2.075 ( 2.860 0.083 3.592) 4.592 2.136 ( 3.721 -0.277 -0.811) 3.819 2.136 ( 3.721 -0.277 0.811) 3.819 2.325 ( -1.279 -0.803 -1.179) 1.916 2.325 ( -1.279 -0.803 1.179) 1.916 2.390 ( -0.419 -0.172 -0.638) 0.783 2.390 ( -0.419 -0.172 0.638) 0.783 2.413 ( 0.068 0.352 -0.111) 0.375 2.413 ( 0.068 0.352 0.111) 0.375 2.449 ( -0.381 0.535 -0.752) 0.998 2.449 ( -0.381 0.535 0.752) 0.998 2.785 ( -0.217 -0.026 -0.394) 0.450 2.785 ( -0.217 -0.026 0.394) 0.450 2.802 ( -0.195 -0.287 -0.521) 0.626 2.802 ( -0.195 -0.287 0.521) 0.626 3.951 ( 0.060 0.809 -0.052) 0.812 3.951 ( 0.060 0.809 0.052) 0.812 3.967 ( -0.295 0.231 -0.110) 0.390 3.967 ( -0.295 0.231 0.110) 0.390 4.205 ( 0.645 0.140 -0.223) 0.697 4.205 ( 0.645 0.140 0.223) 0.697 4.254 ( -0.065 -0.509 -0.353) 0.623 4.254 ( -0.065 -0.509 0.353) 0.623 5.047 ( -0.276 1.418 -0.595) 1.563 5.047 ( -0.276 1.418 0.595) 1.563 5.080 ( -0.098 -0.071 -0.182) 0.218 5.080 ( -0.098 -0.071 0.182) 0.218 5.414 ( 0.347 0.051 -0.234) 0.421 5.414 ( 0.347 0.051 0.234) 0.421 5.456 ( -0.487 -0.573 -0.712) 1.035 5.456 ( -0.487 -0.573 0.712) 1.035 6.818 ( 0.085 0.087 -0.099) 0.157 6.818 ( 0.085 0.087 0.099) 0.157 6.834 ( -0.337 -0.309 -0.786) 0.910 6.834 ( -0.337 -0.309 0.786) 0.910 ======================= Grid point 64 (24/27) ======================= q-point: ( 0.40 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 3.969 -0.138 -1.035) 4.104 0.442 ( 3.969 -0.138 1.035) 4.104 0.501 ( -0.311 0.928 -1.008) 1.405 0.501 ( -0.311 0.928 1.008) 1.405 0.578 ( 3.391 3.936 -1.288) 5.353 0.578 ( 3.391 3.936 1.288) 5.353 0.628 ( -1.311 3.117 -2.442) 4.171 0.628 ( -1.311 3.117 2.442) 4.171 0.683 ( -1.302 1.180 -1.297) 2.184 0.683 ( -1.302 1.180 1.297) 2.184 0.711 ( 0.196 0.378 -1.874) 1.922 0.711 ( 0.196 0.378 1.874) 1.922 0.744 ( 1.001 0.473 -1.789) 2.104 0.744 ( 1.001 0.473 1.789) 2.104 0.804 ( 0.303 -0.311 -1.695) 1.750 0.804 ( 0.303 -0.311 1.695) 1.750 0.818 ( -1.119 0.769 -0.305) 1.391 0.818 ( -1.119 0.769 0.305) 1.391 0.851 ( 0.329 -1.958 -0.749) 2.121 0.851 ( 0.329 -1.958 0.749) 2.121 0.885 ( 0.833 0.901 -0.509) 1.329 0.885 ( 0.833 0.901 0.509) 1.329 0.927 ( 0.420 0.143 -1.266) 1.341 0.927 ( 0.420 0.143 1.266) 1.341 0.974 ( 1.636 2.343 -0.147) 2.862 0.974 ( 1.636 2.343 0.147) 2.862 1.016 ( 0.167 1.512 -0.527) 1.610 1.016 ( 0.167 1.512 0.527) 1.610 1.049 ( 0.767 2.776 -0.276) 2.893 1.049 ( 0.767 2.776 0.276) 2.893 1.082 ( -0.885 0.787 -0.471) 1.274 1.082 ( -0.885 0.787 0.471) 1.274 1.114 ( 0.787 -0.758 -0.956) 1.452 1.114 ( 0.787 -0.758 0.956) 1.452 1.169 ( 0.254 -0.945 -0.798) 1.262 1.169 ( 0.254 -0.945 0.798) 1.262 1.192 ( 0.696 2.165 -0.102) 2.276 1.192 ( 0.696 2.165 0.102) 2.276 1.225 ( -0.886 1.078 -0.407) 1.454 1.225 ( -0.886 1.078 0.407) 1.454 1.310 ( 2.466 0.491 -0.241) 2.526 1.310 ( 2.466 0.491 0.241) 2.526 1.330 ( 0.569 0.246 -1.292) 1.433 1.330 ( 0.569 0.246 1.292) 1.433 1.371 ( -0.366 -0.439 -0.817) 0.997 1.371 ( -0.366 -0.439 0.817) 0.997 1.432 ( 0.284 -0.683 -0.971) 1.221 1.432 ( 0.284 -0.683 0.971) 1.221 1.445 ( 0.480 1.101 -0.460) 1.286 1.445 ( 0.480 1.101 0.460) 1.286 1.476 ( -0.338 0.855 -0.483) 1.038 1.476 ( -0.338 0.855 0.483) 1.038 1.524 ( 0.101 1.804 -1.292) 2.221 1.524 ( 0.101 1.804 1.292) 2.221 1.548 ( -1.419 1.290 -0.553) 1.996 1.548 ( -1.419 1.290 0.553) 1.996 1.553 ( -1.023 1.476 -0.473) 1.857 1.553 ( -1.023 1.476 0.473) 1.857 1.582 ( -1.014 1.582 -0.735) 2.018 1.582 ( -1.014 1.582 0.735) 2.018 1.632 ( 1.096 -1.091 -0.291) 1.574 1.632 ( 1.096 -1.091 0.291) 1.574 1.659 ( -0.790 -0.396 -0.160) 0.898 1.659 ( -0.790 -0.396 0.160) 0.898 1.693 ( -0.620 -0.193 -0.630) 0.904 1.693 ( -0.620 -0.193 0.630) 0.904 1.701 ( -1.232 0.440 -0.629) 1.452 1.701 ( -1.232 0.440 0.629) 1.452 1.732 ( -2.401 -0.457 -1.401) 2.817 1.732 ( -2.401 -0.457 1.401) 2.817 1.829 ( 2.196 -2.641 -0.791) 3.525 1.829 ( 2.196 -2.641 0.791) 3.525 1.869 ( -0.355 -3.119 -0.615) 3.199 1.869 ( -0.355 -3.119 0.615) 3.199 1.879 ( -1.161 -2.365 -0.873) 2.775 1.879 ( -1.161 -2.365 0.873) 2.775 1.931 ( -0.022 -2.062 -0.378) 2.096 1.931 ( -0.022 -2.062 0.378) 2.096 1.958 ( -2.327 -3.454 -0.560) 4.202 1.958 ( -2.327 -3.454 0.560) 4.202 1.999 ( 1.126 0.265 -0.377) 1.216 1.999 ( 1.126 0.265 0.377) 1.216 2.032 ( -1.128 -1.474 -0.734) 1.996 2.032 ( -1.128 -1.474 0.734) 1.996 2.149 ( 3.128 0.499 -1.191) 3.384 2.149 ( 3.128 0.499 1.191) 3.384 2.196 ( 1.034 -0.427 -0.203) 1.137 2.196 ( 1.034 -0.427 0.203) 1.137 2.315 ( 0.762 0.065 -0.843) 1.138 2.315 ( 0.762 0.065 0.843) 1.138 2.369 ( -1.660 -0.408 -0.498) 1.780 2.369 ( -1.660 -0.408 0.498) 1.780 2.414 ( 0.009 0.595 -0.114) 0.606 2.414 ( 0.009 0.595 0.114) 0.606 2.438 ( -0.399 0.223 -0.389) 0.600 2.438 ( -0.399 0.223 0.389) 0.600 2.783 ( 0.013 0.250 -0.184) 0.311 2.783 ( 0.013 0.250 0.184) 0.311 2.797 ( -0.274 -0.244 -0.230) 0.433 2.797 ( -0.274 -0.244 0.230) 0.433 3.953 ( 0.141 0.593 -0.042) 0.611 3.953 ( 0.141 0.593 0.042) 0.611 3.960 ( -0.288 0.299 -0.063) 0.420 3.960 ( -0.288 0.299 0.063) 0.420 4.216 ( 0.364 0.387 -0.134) 0.548 4.216 ( 0.364 0.387 0.134) 0.548 4.252 ( -0.060 -0.797 -0.137) 0.811 4.252 ( -0.060 -0.797 0.137) 0.811 5.042 ( -0.123 1.212 -0.153) 1.228 5.042 ( -0.123 1.212 0.153) 1.228 5.078 ( -0.058 -0.212 -0.070) 0.231 5.078 ( -0.058 -0.212 0.070) 0.231 5.421 ( 0.288 0.223 -0.221) 0.426 5.421 ( 0.288 0.223 0.221) 0.426 5.446 ( -0.360 -0.488 -0.383) 0.717 5.446 ( -0.360 -0.488 0.383) 0.717 6.821 ( 0.215 0.009 -0.241) 0.322 6.821 ( 0.215 0.009 0.241) 0.322 6.827 ( -0.348 -0.121 -0.504) 0.625 6.827 ( -0.348 -0.121 0.504) 0.625 ======================= Grid point 70 (25/27) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 0.000 0.000 0.000) 0.000 0.240 ( 0.000 0.000 0.000) 0.000 0.536 ( 0.000 0.000 0.000) 0.000 0.536 ( 0.000 0.000 0.000) 0.000 0.550 ( 0.000 0.000 -0.000) 0.000 0.550 ( 0.000 0.000 -0.000) 0.000 0.638 ( 0.000 -0.000 -0.000) 0.000 0.638 ( 0.000 0.000 -0.000) 0.000 0.639 ( 0.000 -0.000 0.000) 0.000 0.639 ( 0.000 0.000 0.000) 0.000 0.739 ( 0.000 0.000 0.000) 0.000 0.739 ( 0.000 0.000 0.000) 0.000 0.761 ( 0.000 -0.000 0.000) 0.000 0.761 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.844 ( 0.000 -0.000 0.000) 0.000 0.844 ( 0.000 0.000 -0.000) 0.000 0.851 ( 0.000 -0.000 0.000) 0.000 0.851 ( 0.000 0.000 0.000) 0.000 0.905 ( 0.000 -0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 0.954 ( 0.000 -0.000 0.000) 0.000 0.954 ( 0.000 -0.000 0.000) 0.000 0.978 ( 0.000 0.000 0.000) 0.000 0.978 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 -0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 -0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.105 ( 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 1.214 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.250 ( 0.000 -0.000 0.000) 0.000 1.250 ( 0.000 -0.000 0.000) 0.000 1.253 ( 0.000 0.000 0.000) 0.000 1.253 ( 0.000 0.000 -0.000) 0.000 1.307 ( 0.000 0.000 -0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 -0.000 -0.000) 0.000 1.374 ( 0.000 0.000 -0.000) 0.000 1.374 ( 0.000 -0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 -0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 -0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 -0.000 -0.000) 0.000 1.611 ( 0.000 -0.000 0.000) 0.000 1.652 ( 0.000 0.000 -0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 -0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 -0.000) 0.000 1.779 ( 0.000 -0.000 0.000) 0.000 1.779 ( 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 1.864 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 -0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 -0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 -0.000) 0.000 2.094 ( 0.000 0.000 -0.000) 0.000 2.094 ( 0.000 0.000 -0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 -0.000) 0.000 2.415 ( 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 2.784 ( 0.000 0.000 0.000) 0.000 2.784 ( 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 3.966 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 -0.000) 0.000 3.970 ( 0.000 -0.000 0.000) 0.000 3.970 ( 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 4.250 ( 0.000 0.000 0.000) 0.000 4.250 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 -0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 -0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.452 ( 0.000 0.000 0.000) 0.000 5.452 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 6.832 ( 0.000 0.000 0.000) 0.000 6.832 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 74 (26/27) ======================= q-point: ( 0.20 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 6.021 0.000 0.000) 6.021 0.318 ( 6.021 0.000 0.000) 6.021 0.560 ( -0.212 0.000 -0.000) 0.212 0.560 ( -0.212 -0.000 0.000) 0.212 0.563 ( 2.356 -0.000 -0.000) 2.356 0.563 ( 2.356 0.000 0.000) 2.356 0.645 ( 1.529 0.000 -0.000) 1.529 0.645 ( 1.529 0.000 0.000) 1.529 0.669 ( 2.184 0.000 -0.000) 2.184 0.669 ( 2.184 0.000 0.000) 2.184 0.737 ( -0.972 0.000 -0.000) 0.972 0.737 ( -0.972 0.000 0.000) 0.972 0.763 ( 0.861 -0.000 -0.000) 0.861 0.763 ( 0.861 0.000 -0.000) 0.861 0.764 ( -1.192 -0.000 0.000) 1.192 0.764 ( -1.192 0.000 0.000) 1.192 0.845 ( -0.213 0.000 0.000) 0.213 0.845 ( -0.213 0.000 0.000) 0.213 0.865 ( 1.613 -0.000 -0.000) 1.613 0.865 ( 1.613 0.000 0.000) 1.613 0.883 ( -2.020 -0.000 0.000) 2.020 0.883 ( -2.020 0.000 0.000) 2.020 0.923 ( -0.738 -0.000 0.000) 0.738 0.923 ( -0.738 0.000 0.000) 0.738 0.992 ( 1.525 -0.000 0.000) 1.525 0.992 ( 1.525 0.000 0.000) 1.525 1.000 ( 2.787 0.000 0.000) 2.787 1.000 ( 2.787 0.000 0.000) 2.787 1.028 ( 1.086 -0.000 0.000) 1.086 1.028 ( 1.086 0.000 0.000) 1.086 1.076 ( 0.008 0.000 0.000) 0.008 1.076 ( 0.008 0.000 -0.000) 0.008 1.116 ( 0.858 0.000 0.000) 0.858 1.116 ( 0.858 0.000 0.000) 0.858 1.160 ( -1.331 0.000 0.000) 1.331 1.160 ( -1.331 0.000 0.000) 1.331 1.233 ( 0.853 -0.000 0.000) 0.853 1.233 ( 0.853 0.000 0.000) 0.853 1.238 ( -0.712 -0.000 -0.000) 0.712 1.238 ( -0.712 0.000 0.000) 0.712 1.276 ( 2.453 0.000 -0.000) 2.453 1.276 ( 2.453 0.000 0.000) 2.453 1.310 ( 0.290 -0.000 -0.000) 0.290 1.310 ( 0.290 0.000 0.000) 0.290 1.379 ( 0.482 -0.000 0.000) 0.482 1.379 ( 0.482 0.000 0.000) 0.482 1.387 ( 0.964 0.000 0.000) 0.964 1.387 ( 0.964 0.000 0.000) 0.964 1.445 ( 1.404 0.000 -0.000) 1.404 1.445 ( 1.404 0.000 0.000) 1.404 1.511 ( 1.633 0.000 0.000) 1.633 1.511 ( 1.633 0.000 0.000) 1.633 1.569 ( -1.131 -0.000 0.000) 1.131 1.569 ( -1.131 0.000 0.000) 1.131 1.581 ( -1.635 0.000 -0.000) 1.635 1.581 ( -1.635 0.000 0.000) 1.635 1.599 ( -0.122 0.000 -0.000) 0.122 1.599 ( -0.122 0.000 0.000) 0.122 1.609 ( -0.431 -0.000 -0.000) 0.431 1.609 ( -0.431 -0.000 0.000) 0.431 1.639 ( -1.155 -0.000 -0.000) 1.155 1.639 ( -1.155 0.000 0.000) 1.155 1.650 ( -1.156 0.000 -0.000) 1.156 1.650 ( -1.156 0.000 0.000) 1.156 1.691 ( 1.073 0.000 -0.000) 1.073 1.691 ( 1.073 0.000 -0.000) 1.073 1.722 ( -0.693 0.000 0.000) 0.693 1.722 ( -0.693 0.000 0.000) 0.693 1.764 ( -1.193 -0.000 0.000) 1.193 1.764 ( -1.193 0.000 0.000) 1.193 1.774 ( -2.276 -0.000 0.000) 2.276 1.774 ( -2.276 0.000 0.000) 2.276 1.824 ( -1.926 0.000 -0.000) 1.926 1.824 ( -1.926 0.000 0.000) 1.926 1.854 ( -1.733 -0.000 -0.000) 1.733 1.854 ( -1.733 0.000 0.000) 1.733 1.943 ( -2.293 0.000 -0.000) 2.293 1.943 ( -2.293 0.000 0.000) 2.293 1.947 ( 0.244 -0.000 -0.000) 0.244 1.947 ( 0.244 0.000 0.000) 0.244 2.033 ( 0.741 0.000 -0.000) 0.741 2.033 ( 0.741 0.000 -0.000) 0.741 2.046 ( -0.877 0.000 0.000) 0.877 2.046 ( -0.877 0.000 0.000) 0.877 2.078 ( 1.447 0.000 -0.000) 1.447 2.078 ( 1.447 0.000 0.000) 1.447 2.132 ( 3.716 0.000 0.000) 3.716 2.132 ( 3.716 0.000 0.000) 3.716 2.314 ( -0.720 0.000 0.000) 0.720 2.314 ( -0.720 0.000 0.000) 0.720 2.389 ( -0.667 0.000 0.000) 0.667 2.389 ( -0.667 0.000 0.000) 0.667 2.419 ( 0.296 0.000 0.000) 0.296 2.419 ( 0.296 0.000 0.000) 0.296 2.451 ( -0.512 0.000 0.000) 0.512 2.451 ( -0.512 0.000 0.000) 0.512 2.784 ( 0.019 0.000 0.000) 0.019 2.784 ( 0.019 0.000 0.000) 0.019 2.800 ( -0.253 0.000 0.000) 0.253 2.800 ( -0.253 0.000 0.000) 0.253 3.965 ( -0.150 0.000 0.000) 0.150 3.965 ( -0.150 0.000 -0.000) 0.150 3.968 ( -0.192 0.000 0.000) 0.192 3.968 ( -0.192 -0.000 0.000) 0.192 4.207 ( 0.784 0.000 -0.000) 0.784 4.207 ( 0.784 0.000 0.000) 0.784 4.247 ( -0.273 0.000 0.000) 0.273 4.247 ( -0.273 0.000 0.000) 0.273 5.068 ( -0.150 -0.000 0.000) 0.150 5.068 ( -0.150 0.000 0.000) 0.150 5.076 ( -0.424 0.000 -0.000) 0.424 5.076 ( -0.424 0.000 0.000) 0.424 5.415 ( 0.459 0.000 0.000) 0.459 5.415 ( 0.459 0.000 0.000) 0.459 5.448 ( -0.400 0.000 0.000) 0.400 5.448 ( -0.400 0.000 0.000) 0.400 6.820 ( 0.039 0.000 0.000) 0.039 6.820 ( 0.039 0.000 0.000) 0.039 6.830 ( -0.206 0.000 0.000) 0.206 6.830 ( -0.206 0.000 0.000) 0.206 ======================= Grid point 78 (27/27) ======================= q-point: ( 0.40 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 5.212 0.000 0.000) 5.212 0.434 ( 5.212 0.000 0.000) 5.212 0.520 ( -3.401 0.000 0.000) 3.401 0.520 ( -3.401 0.000 0.000) 3.401 0.621 ( 3.223 0.000 -0.000) 3.223 0.621 ( 3.223 0.000 0.000) 3.223 0.676 ( -1.267 0.000 -0.000) 1.267 0.676 ( -1.267 0.000 -0.000) 1.267 0.695 ( 0.801 -0.000 0.000) 0.801 0.695 ( 0.801 -0.000 0.000) 0.801 0.711 ( -0.428 0.000 -0.000) 0.428 0.711 ( -0.427 0.000 0.000) 0.427 0.750 ( 1.164 0.000 0.000) 1.164 0.750 ( 1.164 0.000 0.000) 1.164 0.795 ( 0.328 -0.000 -0.000) 0.328 0.795 ( 0.328 0.000 0.000) 0.328 0.828 ( -1.786 -0.000 -0.000) 1.786 0.828 ( -1.786 0.000 0.000) 1.786 0.839 ( -0.673 0.000 -0.000) 0.673 0.839 ( -0.673 0.000 0.000) 0.673 0.900 ( 1.273 0.000 -0.000) 1.273 0.900 ( 1.273 0.000 0.000) 1.273 0.915 ( -0.326 0.000 0.000) 0.326 0.915 ( -0.326 0.000 0.000) 0.326 1.036 ( 2.048 -0.000 0.000) 2.048 1.036 ( 2.048 0.000 0.000) 2.048 1.047 ( 1.023 -0.000 -0.000) 1.023 1.047 ( 1.023 -0.000 0.000) 1.023 1.057 ( 2.014 0.000 -0.000) 2.014 1.057 ( 2.014 0.000 0.000) 2.014 1.085 ( 1.006 -0.000 0.000) 1.006 1.085 ( 1.006 0.000 0.000) 1.006 1.119 ( -2.234 0.000 0.000) 2.234 1.119 ( -2.234 0.000 0.000) 2.234 1.123 ( -0.591 -0.000 -0.000) 0.591 1.123 ( -0.591 0.000 0.000) 0.591 1.240 ( 0.937 -0.000 -0.000) 0.937 1.240 ( 0.937 0.000 0.000) 0.937 1.249 ( 0.425 0.000 0.000) 0.425 1.249 ( 0.425 0.000 0.000) 0.425 1.316 ( 0.438 0.000 -0.000) 0.438 1.316 ( 0.438 0.000 0.000) 0.438 1.318 ( 1.041 -0.000 -0.000) 1.041 1.318 ( 1.041 -0.000 0.000) 1.041 1.393 ( 0.920 0.000 -0.000) 0.920 1.393 ( 0.920 0.000 0.000) 0.920 1.402 ( 0.324 0.000 -0.000) 0.324 1.402 ( 0.324 0.000 0.000) 0.324 1.486 ( 1.887 0.000 0.000) 1.887 1.486 ( 1.887 0.000 0.000) 1.887 1.520 ( -1.750 0.000 -0.000) 1.750 1.520 ( -1.750 0.000 0.000) 1.750 1.538 ( -0.592 0.000 -0.000) 0.592 1.538 ( -0.592 0.000 0.000) 0.592 1.556 ( -0.811 -0.000 -0.000) 0.811 1.556 ( -0.811 0.000 0.000) 0.811 1.598 ( 0.028 0.000 -0.000) 0.028 1.598 ( 0.028 0.000 0.000) 0.028 1.602 ( 0.067 -0.000 0.000) 0.067 1.602 ( 0.067 0.000 -0.000) 0.067 1.624 ( -0.073 0.000 -0.000) 0.073 1.624 ( -0.073 0.000 0.000) 0.073 1.626 ( -0.606 -0.000 -0.000) 0.606 1.626 ( -0.606 -0.000 0.000) 0.606 1.705 ( 0.458 -0.000 -0.000) 0.458 1.705 ( 0.458 0.000 -0.000) 0.458 1.711 ( -0.248 0.000 0.000) 0.248 1.711 ( -0.248 0.000 0.000) 0.248 1.743 ( -0.865 -0.000 0.000) 0.865 1.743 ( -0.865 0.000 0.000) 0.865 1.744 ( -0.936 -0.000 -0.000) 0.936 1.744 ( -0.936 0.000 -0.000) 0.936 1.797 ( -0.384 0.000 -0.000) 0.384 1.797 ( -0.384 0.000 0.000) 0.384 1.821 ( -2.131 -0.000 -0.000) 2.131 1.821 ( -2.131 0.000 0.000) 2.131 1.903 ( -0.228 0.000 0.000) 0.228 1.903 ( -0.228 0.000 0.000) 0.228 1.930 ( -1.963 0.000 0.000) 1.963 1.930 ( -1.963 0.000 0.000) 1.963 2.010 ( -0.264 0.000 -0.000) 0.264 2.010 ( -0.264 0.000 0.000) 0.264 2.022 ( -1.066 0.000 0.000) 1.066 2.022 ( -1.066 0.000 0.000) 1.066 2.153 ( 3.634 0.000 0.000) 3.634 2.153 ( 3.634 0.000 0.000) 3.634 2.191 ( 0.644 0.000 -0.000) 0.644 2.191 ( 0.644 0.000 0.000) 0.644 2.316 ( 1.569 0.000 0.000) 1.569 2.316 ( 1.569 0.000 0.000) 1.569 2.363 ( -2.154 0.000 0.000) 2.154 2.363 ( -2.154 0.000 0.000) 2.154 2.425 ( 0.373 0.000 0.000) 0.373 2.425 ( 0.373 0.000 0.000) 0.373 2.436 ( -0.772 0.000 0.000) 0.772 2.436 ( -0.772 0.000 0.000) 0.772 2.786 ( 0.246 0.000 0.000) 0.246 2.786 ( 0.246 0.000 0.000) 0.246 2.793 ( -0.393 -0.000 0.000) 0.393 2.793 ( -0.393 0.000 0.000) 0.393 3.962 ( -0.042 0.000 0.000) 0.042 3.962 ( -0.042 0.000 0.000) 0.042 3.964 ( -0.172 0.000 0.000) 0.172 3.964 ( -0.172 0.000 0.000) 0.172 4.224 ( 0.857 -0.000 -0.000) 0.857 4.224 ( 0.857 0.000 0.000) 0.857 4.239 ( -0.563 0.000 0.000) 0.563 4.239 ( -0.563 0.000 0.000) 0.563 5.066 ( -0.015 -0.000 0.000) 0.015 5.066 ( -0.015 0.000 0.000) 0.015 5.068 ( -0.290 0.000 -0.000) 0.290 5.068 ( -0.290 0.000 0.000) 0.290 5.426 ( 0.602 -0.000 0.000) 0.602 5.426 ( 0.602 0.000 0.000) 0.602 5.438 ( -0.582 0.000 0.000) 0.582 5.438 ( -0.582 0.000 0.000) 0.582 6.821 ( 0.135 0.000 -0.000) 0.135 6.821 ( 0.135 0.000 0.000) 0.135 6.825 ( -0.234 0.000 0.000) 0.234 6.825 ( -0.234 0.000 0.000) 0.234 =================== 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 3/9600 10.0 0.177 0.136 0.189 0.000 0.000 0.000 3/9600 20.0 0.070 0.071 0.063 0.000 0.000 0.000 3/9600 30.0 0.053 0.054 0.042 0.000 0.000 0.000 3/9600 40.0 0.043 0.043 0.032 0.000 0.000 0.000 3/9600 50.0 0.037 0.036 0.026 0.000 0.000 0.000 3/9600 60.0 0.032 0.031 0.022 0.000 0.000 0.000 3/9600 70.0 0.028 0.027 0.019 0.000 0.000 0.000 3/9600 80.0 0.025 0.024 0.017 0.000 0.000 0.000 3/9600 90.0 0.022 0.022 0.015 0.000 0.000 0.000 3/9600 100.0 0.020 0.020 0.014 0.000 0.000 0.000 3/9600 110.0 0.019 0.018 0.013 0.000 0.000 0.000 3/9600 120.0 0.017 0.017 0.012 0.000 0.000 0.000 3/9600 130.0 0.016 0.015 0.011 0.000 0.000 0.000 3/9600 140.0 0.015 0.014 0.010 0.000 0.000 0.000 3/9600 150.0 0.014 0.013 0.009 0.000 0.000 0.000 3/9600 160.0 0.013 0.013 0.009 0.000 0.000 0.000 3/9600 170.0 0.012 0.012 0.008 0.000 0.000 0.000 3/9600 180.0 0.012 0.011 0.008 0.000 0.000 0.000 3/9600 190.0 0.011 0.011 0.008 0.000 0.000 0.000 3/9600 200.0 0.010 0.010 0.007 0.000 0.000 0.000 3/9600 210.0 0.010 0.010 0.007 0.000 0.000 0.000 3/9600 220.0 0.010 0.009 0.007 0.000 0.000 0.000 3/9600 230.0 0.009 0.009 0.006 0.000 0.000 0.000 3/9600 240.0 0.009 0.009 0.006 0.000 0.000 0.000 3/9600 250.0 0.008 0.008 0.006 0.000 0.000 0.000 3/9600 260.0 0.008 0.008 0.006 0.000 0.000 0.000 3/9600 270.0 0.008 0.008 0.005 0.000 0.000 0.000 3/9600 280.0 0.008 0.007 0.005 0.000 0.000 0.000 3/9600 290.0 0.007 0.007 0.005 0.000 0.000 0.000 3/9600 300.0 0.007 0.007 0.005 0.000 0.000 0.000 3/9600 310.0 0.007 0.007 0.005 0.000 0.000 0.000 3/9600 320.0 0.007 0.006 0.005 0.000 0.000 0.000 3/9600 330.0 0.006 0.006 0.004 0.000 0.000 0.000 3/9600 340.0 0.006 0.006 0.004 0.000 0.000 0.000 3/9600 350.0 0.006 0.006 0.004 0.000 0.000 0.000 3/9600 360.0 0.006 0.006 0.004 0.000 0.000 0.000 3/9600 370.0 0.006 0.006 0.004 0.000 0.000 0.000 3/9600 380.0 0.006 0.005 0.004 0.000 0.000 0.000 3/9600 390.0 0.005 0.005 0.004 0.000 0.000 0.000 3/9600 400.0 0.005 0.005 0.004 0.000 0.000 0.000 3/9600 410.0 0.005 0.005 0.004 0.000 0.000 0.000 3/9600 420.0 0.005 0.005 0.003 0.000 0.000 0.000 3/9600 430.0 0.005 0.005 0.003 0.000 0.000 0.000 3/9600 440.0 0.005 0.005 0.003 0.000 0.000 0.000 3/9600 450.0 0.005 0.005 0.003 0.000 0.000 0.000 3/9600 460.0 0.005 0.005 0.003 0.000 0.000 0.000 3/9600 470.0 0.005 0.004 0.003 0.000 0.000 0.000 3/9600 480.0 0.004 0.004 0.003 0.000 0.000 0.000 3/9600 490.0 0.004 0.004 0.003 0.000 0.000 0.000 3/9600 500.0 0.004 0.004 0.003 0.000 0.000 0.000 3/9600 510.0 0.004 0.004 0.003 0.000 0.000 0.000 3/9600 520.0 0.004 0.004 0.003 0.000 0.000 0.000 3/9600 530.0 0.004 0.004 0.003 0.000 0.000 0.000 3/9600 540.0 0.004 0.004 0.003 0.000 0.000 0.000 3/9600 550.0 0.004 0.004 0.003 0.000 0.000 0.000 3/9600 560.0 0.004 0.004 0.003 0.000 0.000 0.000 3/9600 570.0 0.004 0.004 0.003 0.000 0.000 0.000 3/9600 580.0 0.004 0.004 0.003 0.000 0.000 0.000 3/9600 590.0 0.004 0.004 0.002 0.000 0.000 0.000 3/9600 600.0 0.004 0.003 0.002 0.000 0.000 0.000 3/9600 610.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 620.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 630.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 640.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 650.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 660.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 670.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 680.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 690.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 700.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 710.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 720.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 730.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 740.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 750.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 760.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 770.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 780.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 790.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 800.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 810.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 820.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 830.0 0.003 0.003 0.002 0.000 0.000 0.000 3/9600 840.0 0.003 0.002 0.002 0.000 0.000 0.000 3/9600 850.0 0.002 0.002 0.002 0.000 0.000 0.000 3/9600 860.0 0.002 0.002 0.002 0.000 0.000 0.000 3/9600 870.0 0.002 0.002 0.002 0.000 0.000 0.000 3/9600 880.0 0.002 0.002 0.002 0.000 0.000 0.000 3/9600 890.0 0.002 0.002 0.002 0.000 0.000 0.000 3/9600 900.0 0.002 0.002 0.002 0.000 0.000 0.000 3/9600 910.0 0.002 0.002 0.002 0.000 0.000 0.000 3/9600 920.0 0.002 0.002 0.002 0.000 0.000 0.000 3/9600 930.0 0.002 0.002 0.002 0.000 0.000 0.000 3/9600 940.0 0.002 0.002 0.002 0.000 0.000 0.000 3/9600 950.0 0.002 0.002 0.002 0.000 0.000 0.000 3/9600 960.0 0.002 0.002 0.002 0.000 0.000 0.000 3/9600 970.0 0.002 0.002 0.002 0.000 0.000 0.000 3/9600 980.0 0.002 0.002 0.001 0.000 0.000 0.000 3/9600 990.0 0.002 0.002 0.001 0.000 0.000 0.000 3/9600 1000.0 0.002 0.002 0.001 0.000 0.000 0.000 3/9600 Thermal conductivity related properties were written into "kappa-m544.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:33:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|