----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:00:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.247203443107558 0.000000000000000 0.000000000000000 b 0.000000000000000 7.308871289999998 0.000000000000000 c -5.381329264075350 0.000000000000000 12.278949175760475 Atomic positions (fractional): *1 K 0.84519749577556 0.13156125514545 0.55646718027451 39.098 2 K 0.15480250422444 0.63156125514546 0.94353281972549 39.098 3 K 0.15480250422444 0.86843874485454 0.44353281972549 39.098 4 K 0.84519749577556 0.36843874485454 0.05646718027451 39.098 *5 K 0.65645589424166 0.42788038987751 0.69445570987011 39.098 6 K 0.34354410575834 0.92788038987751 0.80554429012989 39.098 7 K 0.34354410575834 0.57211961012249 0.30554429012989 39.098 8 K 0.65645589424166 0.07211961012249 0.19445570987011 39.098 *9 K 0.39783987925492 0.20110575691412 0.53709010097982 39.098 10 K 0.60216012074508 0.70110575691412 0.96290989902018 39.098 11 K 0.60216012074508 0.79889424308588 0.46290989902018 39.098 12 K 0.39783987925492 0.29889424308588 0.03709010097982 39.098 *13 K 0.11639551734503 0.37127136705360 0.64007968904833 39.098 14 K 0.88360448265497 0.87127136705360 0.85992031095167 39.098 15 K 0.88360448265497 0.62872863294640 0.35992031095167 39.098 16 K 0.11639551734503 0.12872863294640 0.14007968904833 39.098 *17 Bi 0.57739322850264 0.20568748424757 0.88905906896518 208.980 18 Bi 0.42260677149736 0.70568748424757 0.61094093103482 208.980 19 Bi 0.42260677149736 0.79431251575243 0.11094093103482 208.980 20 Bi 0.57739322850264 0.29431251575243 0.38905906896518 208.980 *21 Bi 0.38943189233005 0.43713203280111 0.76934209653508 208.980 22 Bi 0.61056810766995 0.93713203280111 0.73065790346492 208.980 23 Bi 0.61056810766995 0.56286796719889 0.23065790346492 208.980 24 Bi 0.38943189233005 0.06286796719889 0.26934209653508 208.980 *25 Bi 0.11492152948788 0.11425086557924 0.86763660966089 208.980 26 Bi 0.88507847051212 0.61425086557924 0.63236339033911 208.980 27 Bi 0.88507847051212 0.88574913442076 0.13236339033911 208.980 28 Bi 0.11492152948788 0.38574913442076 0.36763660966089 208.980 *29 Bi 0.06956457963487 0.85592639117463 0.67616002201008 208.980 30 Bi 0.93043542036513 0.35592639117463 0.82383997798992 208.980 31 Bi 0.93043542036513 0.14407360882537 0.32383997798992 208.980 32 Bi 0.06956457963487 0.64407360882537 0.17616002201008 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.247203443107558 0.000000000000000 0.000000000000000 b 0.000000000000000 7.308871289999998 0.000000000000000 c -5.381329264075350 0.000000000000000 12.278949175760475 Atomic positions (fractional): *1 K 0.84519749577556 0.13156125514545 0.55646718027451 39.098 > 1 2 K 0.15480250422444 0.63156125514546 0.94353281972549 39.098 > 2 3 K 0.15480250422444 0.86843874485454 0.44353281972549 39.098 > 3 4 K 0.84519749577556 0.36843874485454 0.05646718027451 39.098 > 4 *5 K 0.65645589424166 0.42788038987751 0.69445570987011 39.098 > 5 6 K 0.34354410575834 0.92788038987751 0.80554429012989 39.098 > 6 7 K 0.34354410575834 0.57211961012249 0.30554429012989 39.098 > 7 8 K 0.65645589424166 0.07211961012249 0.19445570987011 39.098 > 8 *9 K 0.39783987925492 0.20110575691412 0.53709010097982 39.098 > 9 10 K 0.60216012074508 0.70110575691412 0.96290989902018 39.098 > 10 11 K 0.60216012074508 0.79889424308588 0.46290989902018 39.098 > 11 12 K 0.39783987925492 0.29889424308588 0.03709010097982 39.098 > 12 *13 K 0.11639551734503 0.37127136705360 0.64007968904833 39.098 > 13 14 K 0.88360448265497 0.87127136705360 0.85992031095167 39.098 > 14 15 K 0.88360448265497 0.62872863294640 0.35992031095167 39.098 > 15 16 K 0.11639551734503 0.12872863294640 0.14007968904833 39.098 > 16 *17 Bi 0.57739322850264 0.20568748424757 0.88905906896518 208.980 > 17 18 Bi 0.42260677149736 0.70568748424757 0.61094093103482 208.980 > 18 19 Bi 0.42260677149736 0.79431251575243 0.11094093103482 208.980 > 19 20 Bi 0.57739322850264 0.29431251575243 0.38905906896518 208.980 > 20 *21 Bi 0.38943189233005 0.43713203280111 0.76934209653508 208.980 > 21 22 Bi 0.61056810766995 0.93713203280111 0.73065790346492 208.980 > 22 23 Bi 0.61056810766995 0.56286796719889 0.23065790346492 208.980 > 23 24 Bi 0.38943189233005 0.06286796719889 0.26934209653508 208.980 > 24 *25 Bi 0.11492152948788 0.11425086557924 0.86763660966089 208.980 > 25 26 Bi 0.88507847051212 0.61425086557924 0.63236339033911 208.980 > 26 27 Bi 0.88507847051212 0.88574913442076 0.13236339033911 208.980 > 27 28 Bi 0.11492152948788 0.38574913442076 0.36763660966089 208.980 > 28 *29 Bi 0.06956457963487 0.85592639117463 0.67616002201008 208.980 > 29 30 Bi 0.93043542036513 0.35592639117463 0.82383997798992 208.980 > 30 31 Bi 0.93043542036513 0.14407360882537 0.32383997798992 208.980 > 31 32 Bi 0.06956457963487 0.64407360882537 0.17616002201008 208.980 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.247203443107558 0.000000000000000 0.000000000000000 b 0.000000000000000 14.617742579999996 0.000000000000000 c -10.762658528150700 0.000000000000000 24.557898351520951 Atomic positions (fractional): *1 K 0.84519749577556 0.06578062757273 0.27823359013726 39.098 > 1 2 K 0.84519749577556 0.56578062757273 0.27823359013726 39.098 > 1 3 K 0.84519749577556 0.06578062757273 0.77823359013726 39.098 > 1 4 K 0.84519749577556 0.56578062757273 0.77823359013726 39.098 > 1 5 K 0.15480250422444 0.31578062757273 0.47176640986274 39.098 > 2 6 K 0.15480250422444 0.81578062757273 0.47176640986274 39.098 > 2 7 K 0.15480250422444 0.31578062757273 0.97176640986274 39.098 > 2 8 K 0.15480250422444 0.81578062757273 0.97176640986274 39.098 > 2 9 K 0.15480250422444 0.43421937242727 0.22176640986274 39.098 > 3 10 K 0.15480250422444 0.93421937242727 0.22176640986274 39.098 > 3 11 K 0.15480250422444 0.43421937242727 0.72176640986274 39.098 > 3 12 K 0.15480250422444 0.93421937242727 0.72176640986274 39.098 > 3 13 K 0.84519749577556 0.18421937242727 0.02823359013726 39.098 > 4 14 K 0.84519749577556 0.68421937242727 0.02823359013726 39.098 > 4 15 K 0.84519749577556 0.18421937242727 0.52823359013726 39.098 > 4 16 K 0.84519749577556 0.68421937242727 0.52823359013726 39.098 > 4 *17 K 0.65645589424166 0.21394019493876 0.34722785493505 39.098 > 5 18 K 0.65645589424166 0.71394019493876 0.34722785493505 39.098 > 5 19 K 0.65645589424166 0.21394019493876 0.84722785493505 39.098 > 5 20 K 0.65645589424166 0.71394019493876 0.84722785493505 39.098 > 5 21 K 0.34354410575834 0.46394019493876 0.40277214506495 39.098 > 6 22 K 0.34354410575834 0.96394019493876 0.40277214506495 39.098 > 6 23 K 0.34354410575834 0.46394019493876 0.90277214506495 39.098 > 6 24 K 0.34354410575834 0.96394019493876 0.90277214506495 39.098 > 6 25 K 0.34354410575834 0.28605980506124 0.15277214506495 39.098 > 7 26 K 0.34354410575834 0.78605980506124 0.15277214506495 39.098 > 7 27 K 0.34354410575834 0.28605980506124 0.65277214506495 39.098 > 7 28 K 0.34354410575834 0.78605980506124 0.65277214506495 39.098 > 7 29 K 0.65645589424166 0.03605980506124 0.09722785493505 39.098 > 8 30 K 0.65645589424166 0.53605980506124 0.09722785493505 39.098 > 8 31 K 0.65645589424166 0.03605980506124 0.59722785493505 39.098 > 8 32 K 0.65645589424166 0.53605980506124 0.59722785493505 39.098 > 8 *33 K 0.39783987925492 0.10055287845706 0.26854505048991 39.098 > 9 34 K 0.39783987925492 0.60055287845706 0.26854505048991 39.098 > 9 35 K 0.39783987925492 0.10055287845706 0.76854505048991 39.098 > 9 36 K 0.39783987925492 0.60055287845706 0.76854505048991 39.098 > 9 37 K 0.60216012074508 0.35055287845706 0.48145494951009 39.098 > 10 38 K 0.60216012074508 0.85055287845706 0.48145494951009 39.098 > 10 39 K 0.60216012074508 0.35055287845706 0.98145494951009 39.098 > 10 40 K 0.60216012074508 0.85055287845706 0.98145494951009 39.098 > 10 41 K 0.60216012074508 0.39944712154294 0.23145494951009 39.098 > 11 42 K 0.60216012074508 0.89944712154294 0.23145494951009 39.098 > 11 43 K 0.60216012074508 0.39944712154294 0.73145494951009 39.098 > 11 44 K 0.60216012074508 0.89944712154294 0.73145494951009 39.098 > 11 45 K 0.39783987925492 0.14944712154294 0.01854505048991 39.098 > 12 46 K 0.39783987925492 0.64944712154294 0.01854505048991 39.098 > 12 47 K 0.39783987925492 0.14944712154294 0.51854505048991 39.098 > 12 48 K 0.39783987925492 0.64944712154294 0.51854505048991 39.098 > 12 *49 K 0.11639551734503 0.18563568352680 0.32003984452417 39.098 > 13 50 K 0.11639551734503 0.68563568352680 0.32003984452417 39.098 > 13 51 K 0.11639551734503 0.18563568352680 0.82003984452417 39.098 > 13 52 K 0.11639551734503 0.68563568352680 0.82003984452417 39.098 > 13 53 K 0.88360448265497 0.43563568352680 0.42996015547583 39.098 > 14 54 K 0.88360448265497 0.93563568352680 0.42996015547583 39.098 > 14 55 K 0.88360448265497 0.43563568352680 0.92996015547583 39.098 > 14 56 K 0.88360448265497 0.93563568352680 0.92996015547583 39.098 > 14 57 K 0.88360448265497 0.31436431647320 0.17996015547583 39.098 > 15 58 K 0.88360448265497 0.81436431647320 0.17996015547583 39.098 > 15 59 K 0.88360448265497 0.31436431647320 0.67996015547583 39.098 > 15 60 K 0.88360448265497 0.81436431647320 0.67996015547583 39.098 > 15 61 K 0.11639551734503 0.06436431647320 0.07003984452417 39.098 > 16 62 K 0.11639551734503 0.56436431647320 0.07003984452417 39.098 > 16 63 K 0.11639551734503 0.06436431647320 0.57003984452417 39.098 > 16 64 K 0.11639551734503 0.56436431647320 0.57003984452417 39.098 > 16 *65 Bi 0.57739322850264 0.10284374212378 0.44452953448259 208.980 > 17 66 Bi 0.57739322850264 0.60284374212378 0.44452953448259 208.980 > 17 67 Bi 0.57739322850264 0.10284374212378 0.94452953448259 208.980 > 17 68 Bi 0.57739322850264 0.60284374212378 0.94452953448259 208.980 > 17 69 Bi 0.42260677149736 0.35284374212378 0.30547046551741 208.980 > 18 70 Bi 0.42260677149736 0.85284374212378 0.30547046551741 208.980 > 18 71 Bi 0.42260677149736 0.35284374212378 0.80547046551741 208.980 > 18 72 Bi 0.42260677149736 0.85284374212378 0.80547046551741 208.980 > 18 73 Bi 0.42260677149736 0.39715625787622 0.05547046551741 208.980 > 19 74 Bi 0.42260677149736 0.89715625787622 0.05547046551741 208.980 > 19 75 Bi 0.42260677149736 0.39715625787622 0.55547046551741 208.980 > 19 76 Bi 0.42260677149736 0.89715625787622 0.55547046551741 208.980 > 19 77 Bi 0.57739322850264 0.14715625787622 0.19452953448259 208.980 > 20 78 Bi 0.57739322850264 0.64715625787622 0.19452953448259 208.980 > 20 79 Bi 0.57739322850264 0.14715625787622 0.69452953448259 208.980 > 20 80 Bi 0.57739322850264 0.64715625787622 0.69452953448259 208.980 > 20 *81 Bi 0.38943189233005 0.21856601640055 0.38467104826754 208.980 > 21 82 Bi 0.38943189233005 0.71856601640055 0.38467104826754 208.980 > 21 83 Bi 0.38943189233005 0.21856601640055 0.88467104826754 208.980 > 21 84 Bi 0.38943189233005 0.71856601640055 0.88467104826754 208.980 > 21 85 Bi 0.61056810766995 0.46856601640055 0.36532895173246 208.980 > 22 86 Bi 0.61056810766995 0.96856601640055 0.36532895173246 208.980 > 22 87 Bi 0.61056810766995 0.46856601640055 0.86532895173246 208.980 > 22 88 Bi 0.61056810766995 0.96856601640055 0.86532895173246 208.980 > 22 89 Bi 0.61056810766995 0.28143398359945 0.11532895173246 208.980 > 23 90 Bi 0.61056810766995 0.78143398359945 0.11532895173246 208.980 > 23 91 Bi 0.61056810766995 0.28143398359945 0.61532895173246 208.980 > 23 92 Bi 0.61056810766995 0.78143398359945 0.61532895173246 208.980 > 23 93 Bi 0.38943189233005 0.03143398359945 0.13467104826754 208.980 > 24 94 Bi 0.38943189233005 0.53143398359945 0.13467104826754 208.980 > 24 95 Bi 0.38943189233005 0.03143398359945 0.63467104826754 208.980 > 24 96 Bi 0.38943189233005 0.53143398359945 0.63467104826754 208.980 > 24 *97 Bi 0.11492152948788 0.05712543278962 0.43381830483045 208.980 > 25 98 Bi 0.11492152948788 0.55712543278962 0.43381830483045 208.980 > 25 99 Bi 0.11492152948788 0.05712543278962 0.93381830483045 208.980 > 25 100 Bi 0.11492152948788 0.55712543278962 0.93381830483045 208.980 > 25 101 Bi 0.88507847051212 0.30712543278962 0.31618169516955 208.980 > 26 102 Bi 0.88507847051212 0.80712543278962 0.31618169516955 208.980 > 26 103 Bi 0.88507847051212 0.30712543278962 0.81618169516955 208.980 > 26 104 Bi 0.88507847051212 0.80712543278962 0.81618169516955 208.980 > 26 105 Bi 0.88507847051212 0.44287456721038 0.06618169516955 208.980 > 27 106 Bi 0.88507847051212 0.94287456721038 0.06618169516955 208.980 > 27 107 Bi 0.88507847051212 0.44287456721038 0.56618169516955 208.980 > 27 108 Bi 0.88507847051212 0.94287456721038 0.56618169516955 208.980 > 27 109 Bi 0.11492152948788 0.19287456721038 0.18381830483045 208.980 > 28 110 Bi 0.11492152948788 0.69287456721038 0.18381830483045 208.980 > 28 111 Bi 0.11492152948788 0.19287456721038 0.68381830483045 208.980 > 28 112 Bi 0.11492152948788 0.69287456721038 0.68381830483045 208.980 > 28 *113 Bi 0.06956457963487 0.42796319558732 0.33808001100504 208.980 > 29 114 Bi 0.06956457963487 0.92796319558732 0.33808001100504 208.980 > 29 115 Bi 0.06956457963487 0.42796319558732 0.83808001100504 208.980 > 29 116 Bi 0.06956457963487 0.92796319558732 0.83808001100504 208.980 > 29 117 Bi 0.93043542036513 0.17796319558732 0.41191998899496 208.980 > 30 118 Bi 0.93043542036513 0.67796319558732 0.41191998899496 208.980 > 30 119 Bi 0.93043542036513 0.17796319558732 0.91191998899496 208.980 > 30 120 Bi 0.93043542036513 0.67796319558732 0.91191998899496 208.980 > 30 121 Bi 0.93043542036513 0.07203680441268 0.16191998899496 208.980 > 31 122 Bi 0.93043542036513 0.57203680441268 0.16191998899496 208.980 > 31 123 Bi 0.93043542036513 0.07203680441268 0.66191998899496 208.980 > 31 124 Bi 0.93043542036513 0.57203680441268 0.66191998899496 208.980 > 31 125 Bi 0.06956457963487 0.32203680441268 0.08808001100504 208.980 > 32 126 Bi 0.06956457963487 0.82203680441268 0.08808001100504 208.980 > 32 127 Bi 0.06956457963487 0.32203680441268 0.58808001100504 208.980 > 32 128 Bi 0.06956457963487 0.82203680441268 0.58808001100504 208.980 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.6500870 0.0000000 1.0280358 0.0000000 19.4389105 0.0000000 1.0280716 0.0000000 12.2779296 -------------------------- Born effective charges -------------------------- 1 K 1.0904891 0.0149172 -0.0858354 -0.0788531 1.2374088 -0.0970749 0.0142670 -0.1588221 1.2945305 2 K 1.0904891 -0.0149172 -0.0858354 0.0788531 1.2374088 0.0970749 0.0142670 0.1588221 1.2945305 3 K 1.0904891 0.0149172 -0.0858354 -0.0788531 1.2374088 -0.0970749 0.0142670 -0.1588221 1.2945305 4 K 1.0904891 -0.0149172 -0.0858354 0.0788531 1.2374088 0.0970749 0.0142670 0.1588221 1.2945305 5 K 1.3678554 -0.0358429 0.0419186 -0.0922166 1.2127027 -0.0784279 -0.1000180 0.1738835 0.8666805 6 K 1.3678554 0.0358429 0.0419186 0.0922166 1.2127027 0.0784279 -0.1000180 -0.1738835 0.8666805 7 K 1.3678554 -0.0358429 0.0419186 -0.0922166 1.2127027 -0.0784279 -0.1000180 0.1738835 0.8666805 8 K 1.3678554 0.0358429 0.0419186 0.0922166 1.2127027 0.0784279 -0.1000180 -0.1738835 0.8666805 9 K 0.9859433 -0.0628859 -0.0884318 -0.2465566 1.2364019 0.1372540 -0.0583325 -0.0704863 1.3648658 10 K 0.9859433 0.0628859 -0.0884318 0.2465566 1.2364019 -0.1372540 -0.0583325 0.0704863 1.3648658 11 K 0.9859433 -0.0628859 -0.0884318 -0.2465566 1.2364019 0.1372540 -0.0583325 -0.0704863 1.3648658 12 K 0.9859433 0.0628859 -0.0884318 0.2465566 1.2364019 -0.1372540 -0.0583325 0.0704863 1.3648658 13 K 1.1952015 0.0954744 0.0556184 0.1482321 1.1055144 0.0309445 -0.1744821 0.1471779 1.0746433 14 K 1.1952015 -0.0954744 0.0556184 -0.1482321 1.1055144 -0.0309445 -0.1744821 -0.1471779 1.0746433 15 K 1.1952015 0.0954744 0.0556184 0.1482321 1.1055144 0.0309445 -0.1744821 0.1471779 1.0746433 16 K 1.1952015 -0.0954744 0.0556184 -0.1482321 1.1055144 -0.0309445 -0.1744821 -0.1471779 1.0746433 17 Bi -0.9236686 -0.2153822 0.0013376 0.0037095 -1.1213722 0.1810481 -0.3912987 0.3991588 -1.5648222 18 Bi -0.9236686 0.2153822 0.0013376 -0.0037095 -1.1213722 -0.1810481 -0.3912987 -0.3991588 -1.5648222 19 Bi -0.9236686 -0.2153822 0.0013376 0.0037095 -1.1213722 0.1810481 -0.3912987 0.3991588 -1.5648222 20 Bi -0.9236686 0.2153822 0.0013376 -0.0037095 -1.1213722 -0.1810481 -0.3912987 -0.3991588 -1.5648222 21 Bi -1.1300977 -0.7930090 -0.0226879 -0.4325709 -1.1987281 -0.6849053 0.5322319 -0.8810129 -0.9745310 22 Bi -1.1300977 0.7930090 -0.0226879 0.4325709 -1.1987281 0.6849053 0.5322319 0.8810129 -0.9745310 23 Bi -1.1300977 -0.7930090 -0.0226879 -0.4325709 -1.1987281 -0.6849053 0.5322319 -0.8810129 -0.9745310 24 Bi -1.1300977 0.7930090 -0.0226879 0.4325709 -1.1987281 0.6849053 0.5322319 0.8810129 -0.9745310 25 Bi -1.1051416 -0.7398679 -0.2661809 -0.5973565 -1.2336525 -0.0272289 -0.3468971 0.2713863 -1.2196212 26 Bi -1.1051416 0.7398679 -0.2661809 0.5973565 -1.2336525 0.0272289 -0.3468971 -0.2713863 -1.2196212 27 Bi -1.1051416 -0.7398679 -0.2661809 -0.5973565 -1.2336525 -0.0272289 -0.3468971 0.2713863 -1.2196212 28 Bi -1.1051416 0.7398679 -0.2661809 0.5973565 -1.2336525 0.0272289 -0.3468971 -0.2713863 -1.2196212 29 Bi -1.4805815 0.4580943 0.3642613 -0.1901434 -1.2382750 -0.3189446 0.5245294 0.2929099 -0.8417456 30 Bi -1.4805815 -0.4580943 0.3642613 0.1901434 -1.2382750 0.3189446 0.5245294 -0.2929099 -0.8417456 31 Bi -1.4805815 0.4580943 0.3642613 -0.1901434 -1.2382750 -0.3189446 0.5245294 0.2929099 -0.8417456 32 Bi -1.4805815 -0.4580943 0.3642613 0.1901434 -1.2382750 0.3189446 0.5245294 -0.2929099 -0.8417456 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4704 Number of blocks in projector: 4704 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 239 eigenvectors found. (2) Block: 524 / 524 (2) 265 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 513 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 242 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 536 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 242 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 536 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 242 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 536 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4704, 4633), data: False |-- (544, 536), data: False |-- (544, 536), data: False |-- (544, 8), data: (544, 16) @ (16, 8) |-- (294, 286), data: True |-- (250, 242), data: True |-- (544, 536), data: False |-- (544, 536), data: False |-- (544, 8), data: (544, 16) @ (16, 8) |-- (294, 286), data: True |-- (250, 242), data: True |-- (544, 536), data: False |-- (544, 536), data: False |-- (544, 8), data: (544, 16) @ (16, 8) |-- (294, 286), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 11), data: (524, 25) @ (25, 11) |-- (274, 261), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 11), data: (524, 25) @ (25, 11) |-- (274, 261), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1009), data: False |-- (1024, 11), data: (1024, 26) @ (26, 11) |-- (524, 513), data: False |-- (524, 9), data: (524, 20) @ (20, 9) |-- (274, 265), data: True |-- (250, 239), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 1.283 Solver_block: 200 / 960 - Time: 1.165 Solver_block: 300 / 960 - Time: 1.174 Solver_block: 400 / 960 - Time: 1.181 Solver_block: 500 / 960 - Time: 1.178 Solver_block: 600 / 960 - Time: 1.189 Solver_block: 700 / 960 - Time: 1.169 Solver_block: 800 / 960 - Time: 1.174 Solver_block: 900 / 960 - Time: 1.171 Solver_block: 960 / 960 - Time: 0.765 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.769 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yz) 0.00000000 (yz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4704 Number of blocks in projector: 4704 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 239 eigenvectors found. (2) Block: 524 / 524 (2) 265 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 513 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 242 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 536 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 242 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 536 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 242 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 536 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4704, 4633), data: False |-- (544, 536), data: False |-- (544, 536), data: False |-- (544, 8), data: (544, 16) @ (16, 8) |-- (294, 286), data: True |-- (250, 242), data: True |-- (544, 536), data: False |-- (544, 536), data: False |-- (544, 8), data: (544, 16) @ (16, 8) |-- (294, 286), data: True |-- (250, 242), data: True |-- (544, 536), data: False |-- (544, 536), data: False |-- (544, 8), data: (544, 16) @ (16, 8) |-- (294, 286), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 11), data: (524, 25) @ (25, 11) |-- (274, 261), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 11), data: (524, 25) @ (25, 11) |-- (274, 261), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1009), data: False |-- (1024, 11), data: (1024, 26) @ (26, 11) |-- (524, 513), data: False |-- (524, 9), data: (524, 20) @ (20, 9) |-- (274, 265), data: True |-- (250, 239), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yz) 0.00000000 (yz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:01:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:01:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.247203443107558 0.000000000000000 0.000000000000000 b 0.000000000000000 7.308871289999998 0.000000000000000 c -5.381329264075350 0.000000000000000 12.278949175760475 Atomic positions (fractional): 1 K 0.84519749577556 0.13156125514545 0.55646718027451 39.098 2 K 0.15480250422444 0.63156125514546 0.94353281972549 39.098 3 K 0.15480250422444 0.86843874485454 0.44353281972549 39.098 4 K 0.84519749577556 0.36843874485454 0.05646718027451 39.098 5 K 0.65645589424166 0.42788038987751 0.69445570987011 39.098 6 K 0.34354410575834 0.92788038987751 0.80554429012989 39.098 7 K 0.34354410575834 0.57211961012249 0.30554429012989 39.098 8 K 0.65645589424166 0.07211961012249 0.19445570987011 39.098 9 K 0.39783987925492 0.20110575691412 0.53709010097982 39.098 10 K 0.60216012074508 0.70110575691412 0.96290989902018 39.098 11 K 0.60216012074508 0.79889424308588 0.46290989902018 39.098 12 K 0.39783987925492 0.29889424308588 0.03709010097982 39.098 13 K 0.11639551734503 0.37127136705360 0.64007968904833 39.098 14 K 0.88360448265497 0.87127136705360 0.85992031095167 39.098 15 K 0.88360448265497 0.62872863294640 0.35992031095167 39.098 16 K 0.11639551734503 0.12872863294640 0.14007968904833 39.098 17 Bi 0.57739322850264 0.20568748424757 0.88905906896518 208.980 18 Bi 0.42260677149736 0.70568748424757 0.61094093103482 208.980 19 Bi 0.42260677149736 0.79431251575243 0.11094093103482 208.980 20 Bi 0.57739322850264 0.29431251575243 0.38905906896518 208.980 21 Bi 0.38943189233005 0.43713203280111 0.76934209653508 208.980 22 Bi 0.61056810766995 0.93713203280111 0.73065790346492 208.980 23 Bi 0.61056810766995 0.56286796719889 0.23065790346492 208.980 24 Bi 0.38943189233005 0.06286796719889 0.26934209653508 208.980 25 Bi 0.11492152948788 0.11425086557924 0.86763660966089 208.980 26 Bi 0.88507847051212 0.61425086557924 0.63236339033911 208.980 27 Bi 0.88507847051212 0.88574913442076 0.13236339033911 208.980 28 Bi 0.11492152948788 0.38574913442076 0.36763660966089 208.980 29 Bi 0.06956457963487 0.85592639117463 0.67616002201008 208.980 30 Bi 0.93043542036513 0.35592639117463 0.82383997798992 208.980 31 Bi 0.93043542036513 0.14407360882537 0.32383997798992 208.980 32 Bi 0.06956457963487 0.64407360882537 0.17616002201008 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.247203443107558 0.000000000000000 0.000000000000000 b 0.000000000000000 14.617742579999996 0.000000000000000 c -10.762658528150700 0.000000000000000 24.557898351520951 Atomic positions (fractional): 1 K 0.84519749577556 0.06578062757273 0.27823359013726 39.098 > 1 2 K 0.84519749577556 0.56578062757273 0.27823359013726 39.098 > 1 3 K 0.84519749577556 0.06578062757273 0.77823359013726 39.098 > 1 4 K 0.84519749577556 0.56578062757273 0.77823359013726 39.098 > 1 5 K 0.15480250422444 0.31578062757273 0.47176640986274 39.098 > 5 6 K 0.15480250422444 0.81578062757273 0.47176640986274 39.098 > 5 7 K 0.15480250422444 0.31578062757273 0.97176640986274 39.098 > 5 8 K 0.15480250422444 0.81578062757273 0.97176640986274 39.098 > 5 9 K 0.15480250422444 0.43421937242727 0.22176640986274 39.098 > 9 10 K 0.15480250422444 0.93421937242727 0.22176640986274 39.098 > 9 11 K 0.15480250422444 0.43421937242727 0.72176640986274 39.098 > 9 12 K 0.15480250422444 0.93421937242727 0.72176640986274 39.098 > 9 13 K 0.84519749577556 0.18421937242727 0.02823359013726 39.098 > 13 14 K 0.84519749577556 0.68421937242727 0.02823359013726 39.098 > 13 15 K 0.84519749577556 0.18421937242727 0.52823359013726 39.098 > 13 16 K 0.84519749577556 0.68421937242727 0.52823359013726 39.098 > 13 17 K 0.65645589424166 0.21394019493876 0.34722785493505 39.098 > 17 18 K 0.65645589424166 0.71394019493876 0.34722785493505 39.098 > 17 19 K 0.65645589424166 0.21394019493876 0.84722785493505 39.098 > 17 20 K 0.65645589424166 0.71394019493876 0.84722785493505 39.098 > 17 21 K 0.34354410575834 0.46394019493876 0.40277214506495 39.098 > 21 22 K 0.34354410575834 0.96394019493876 0.40277214506495 39.098 > 21 23 K 0.34354410575834 0.46394019493876 0.90277214506495 39.098 > 21 24 K 0.34354410575834 0.96394019493876 0.90277214506495 39.098 > 21 25 K 0.34354410575834 0.28605980506124 0.15277214506495 39.098 > 25 26 K 0.34354410575834 0.78605980506124 0.15277214506495 39.098 > 25 27 K 0.34354410575834 0.28605980506124 0.65277214506495 39.098 > 25 28 K 0.34354410575834 0.78605980506124 0.65277214506495 39.098 > 25 29 K 0.65645589424166 0.03605980506124 0.09722785493505 39.098 > 29 30 K 0.65645589424166 0.53605980506124 0.09722785493505 39.098 > 29 31 K 0.65645589424166 0.03605980506124 0.59722785493505 39.098 > 29 32 K 0.65645589424166 0.53605980506124 0.59722785493505 39.098 > 29 33 K 0.39783987925492 0.10055287845706 0.26854505048991 39.098 > 33 34 K 0.39783987925492 0.60055287845706 0.26854505048991 39.098 > 33 35 K 0.39783987925492 0.10055287845706 0.76854505048991 39.098 > 33 36 K 0.39783987925492 0.60055287845706 0.76854505048991 39.098 > 33 37 K 0.60216012074508 0.35055287845706 0.48145494951009 39.098 > 37 38 K 0.60216012074508 0.85055287845706 0.48145494951009 39.098 > 37 39 K 0.60216012074508 0.35055287845706 0.98145494951009 39.098 > 37 40 K 0.60216012074508 0.85055287845706 0.98145494951009 39.098 > 37 41 K 0.60216012074508 0.39944712154294 0.23145494951009 39.098 > 41 42 K 0.60216012074508 0.89944712154294 0.23145494951009 39.098 > 41 43 K 0.60216012074508 0.39944712154294 0.73145494951009 39.098 > 41 44 K 0.60216012074508 0.89944712154294 0.73145494951009 39.098 > 41 45 K 0.39783987925492 0.14944712154294 0.01854505048991 39.098 > 45 46 K 0.39783987925492 0.64944712154294 0.01854505048991 39.098 > 45 47 K 0.39783987925492 0.14944712154294 0.51854505048991 39.098 > 45 48 K 0.39783987925492 0.64944712154294 0.51854505048991 39.098 > 45 49 K 0.11639551734503 0.18563568352680 0.32003984452417 39.098 > 49 50 K 0.11639551734503 0.68563568352680 0.32003984452417 39.098 > 49 51 K 0.11639551734503 0.18563568352680 0.82003984452417 39.098 > 49 52 K 0.11639551734503 0.68563568352680 0.82003984452417 39.098 > 49 53 K 0.88360448265497 0.43563568352680 0.42996015547583 39.098 > 53 54 K 0.88360448265497 0.93563568352680 0.42996015547583 39.098 > 53 55 K 0.88360448265497 0.43563568352680 0.92996015547583 39.098 > 53 56 K 0.88360448265497 0.93563568352680 0.92996015547583 39.098 > 53 57 K 0.88360448265497 0.31436431647320 0.17996015547583 39.098 > 57 58 K 0.88360448265497 0.81436431647320 0.17996015547583 39.098 > 57 59 K 0.88360448265497 0.31436431647320 0.67996015547583 39.098 > 57 60 K 0.88360448265497 0.81436431647320 0.67996015547583 39.098 > 57 61 K 0.11639551734503 0.06436431647320 0.07003984452417 39.098 > 61 62 K 0.11639551734503 0.56436431647320 0.07003984452417 39.098 > 61 63 K 0.11639551734503 0.06436431647320 0.57003984452417 39.098 > 61 64 K 0.11639551734503 0.56436431647320 0.57003984452417 39.098 > 61 65 Bi 0.57739322850264 0.10284374212378 0.44452953448259 208.980 > 65 66 Bi 0.57739322850264 0.60284374212378 0.44452953448259 208.980 > 65 67 Bi 0.57739322850264 0.10284374212378 0.94452953448259 208.980 > 65 68 Bi 0.57739322850264 0.60284374212378 0.94452953448259 208.980 > 65 69 Bi 0.42260677149736 0.35284374212378 0.30547046551741 208.980 > 69 70 Bi 0.42260677149736 0.85284374212378 0.30547046551741 208.980 > 69 71 Bi 0.42260677149736 0.35284374212378 0.80547046551741 208.980 > 69 72 Bi 0.42260677149736 0.85284374212378 0.80547046551741 208.980 > 69 73 Bi 0.42260677149736 0.39715625787622 0.05547046551741 208.980 > 73 74 Bi 0.42260677149736 0.89715625787622 0.05547046551741 208.980 > 73 75 Bi 0.42260677149736 0.39715625787622 0.55547046551741 208.980 > 73 76 Bi 0.42260677149736 0.89715625787622 0.55547046551741 208.980 > 73 77 Bi 0.57739322850264 0.14715625787622 0.19452953448259 208.980 > 77 78 Bi 0.57739322850264 0.64715625787622 0.19452953448259 208.980 > 77 79 Bi 0.57739322850264 0.14715625787622 0.69452953448259 208.980 > 77 80 Bi 0.57739322850264 0.64715625787622 0.69452953448259 208.980 > 77 81 Bi 0.38943189233005 0.21856601640055 0.38467104826754 208.980 > 81 82 Bi 0.38943189233005 0.71856601640055 0.38467104826754 208.980 > 81 83 Bi 0.38943189233005 0.21856601640055 0.88467104826754 208.980 > 81 84 Bi 0.38943189233005 0.71856601640055 0.88467104826754 208.980 > 81 85 Bi 0.61056810766995 0.46856601640055 0.36532895173246 208.980 > 85 86 Bi 0.61056810766995 0.96856601640055 0.36532895173246 208.980 > 85 87 Bi 0.61056810766995 0.46856601640055 0.86532895173246 208.980 > 85 88 Bi 0.61056810766995 0.96856601640055 0.86532895173246 208.980 > 85 89 Bi 0.61056810766995 0.28143398359945 0.11532895173246 208.980 > 89 90 Bi 0.61056810766995 0.78143398359945 0.11532895173246 208.980 > 89 91 Bi 0.61056810766995 0.28143398359945 0.61532895173246 208.980 > 89 92 Bi 0.61056810766995 0.78143398359945 0.61532895173246 208.980 > 89 93 Bi 0.38943189233005 0.03143398359945 0.13467104826754 208.980 > 93 94 Bi 0.38943189233005 0.53143398359945 0.13467104826754 208.980 > 93 95 Bi 0.38943189233005 0.03143398359945 0.63467104826754 208.980 > 93 96 Bi 0.38943189233005 0.53143398359945 0.63467104826754 208.980 > 93 97 Bi 0.11492152948788 0.05712543278962 0.43381830483045 208.980 > 97 98 Bi 0.11492152948788 0.55712543278962 0.43381830483045 208.980 > 97 99 Bi 0.11492152948788 0.05712543278962 0.93381830483045 208.980 > 97 100 Bi 0.11492152948788 0.55712543278962 0.93381830483045 208.980 > 97 101 Bi 0.88507847051212 0.30712543278962 0.31618169516955 208.980 > 101 102 Bi 0.88507847051212 0.80712543278962 0.31618169516955 208.980 > 101 103 Bi 0.88507847051212 0.30712543278962 0.81618169516955 208.980 > 101 104 Bi 0.88507847051212 0.80712543278962 0.81618169516955 208.980 > 101 105 Bi 0.88507847051212 0.44287456721038 0.06618169516955 208.980 > 105 106 Bi 0.88507847051212 0.94287456721038 0.06618169516955 208.980 > 105 107 Bi 0.88507847051212 0.44287456721038 0.56618169516955 208.980 > 105 108 Bi 0.88507847051212 0.94287456721038 0.56618169516955 208.980 > 105 109 Bi 0.11492152948788 0.19287456721038 0.18381830483045 208.980 > 109 110 Bi 0.11492152948788 0.69287456721038 0.18381830483045 208.980 > 109 111 Bi 0.11492152948788 0.19287456721038 0.68381830483045 208.980 > 109 112 Bi 0.11492152948788 0.69287456721038 0.68381830483045 208.980 > 109 113 Bi 0.06956457963487 0.42796319558732 0.33808001100504 208.980 > 113 114 Bi 0.06956457963487 0.92796319558732 0.33808001100504 208.980 > 113 115 Bi 0.06956457963487 0.42796319558732 0.83808001100504 208.980 > 113 116 Bi 0.06956457963487 0.92796319558732 0.83808001100504 208.980 > 113 117 Bi 0.93043542036513 0.17796319558732 0.41191998899496 208.980 > 117 118 Bi 0.93043542036513 0.67796319558732 0.41191998899496 208.980 > 117 119 Bi 0.93043542036513 0.17796319558732 0.91191998899496 208.980 > 117 120 Bi 0.93043542036513 0.67796319558732 0.91191998899496 208.980 > 117 121 Bi 0.93043542036513 0.07203680441268 0.16191998899496 208.980 > 121 122 Bi 0.93043542036513 0.57203680441268 0.16191998899496 208.980 > 121 123 Bi 0.93043542036513 0.07203680441268 0.66191998899496 208.980 > 121 124 Bi 0.93043542036513 0.57203680441268 0.66191998899496 208.980 > 121 125 Bi 0.06956457963487 0.32203680441268 0.08808001100504 208.980 > 125 126 Bi 0.06956457963487 0.82203680441268 0.08808001100504 208.980 > 125 127 Bi 0.06956457963487 0.32203680441268 0.58808001100504 208.980 > 125 128 Bi 0.06956457963487 0.82203680441268 0.58808001100504 208.980 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.6500870 0.0000000 1.0280358 0.0000000 19.4389105 0.0000000 1.0280716 0.0000000 12.2779296 -------------------------- Born effective charges -------------------------- 1 K 1.0904891 0.0149172 -0.0858354 -0.0788531 1.2374088 -0.0970749 0.0142670 -0.1588221 1.2945305 2 K 1.0904891 -0.0149172 -0.0858354 0.0788531 1.2374088 0.0970749 0.0142670 0.1588221 1.2945305 3 K 1.0904891 0.0149172 -0.0858354 -0.0788531 1.2374088 -0.0970749 0.0142670 -0.1588221 1.2945305 4 K 1.0904891 -0.0149172 -0.0858354 0.0788531 1.2374088 0.0970749 0.0142670 0.1588221 1.2945305 5 K 1.3678554 -0.0358429 0.0419186 -0.0922166 1.2127027 -0.0784279 -0.1000180 0.1738835 0.8666805 6 K 1.3678554 0.0358429 0.0419186 0.0922166 1.2127027 0.0784279 -0.1000180 -0.1738835 0.8666805 7 K 1.3678554 -0.0358429 0.0419186 -0.0922166 1.2127027 -0.0784279 -0.1000180 0.1738835 0.8666805 8 K 1.3678554 0.0358429 0.0419186 0.0922166 1.2127027 0.0784279 -0.1000180 -0.1738835 0.8666805 9 K 0.9859433 -0.0628859 -0.0884318 -0.2465566 1.2364019 0.1372540 -0.0583325 -0.0704863 1.3648658 10 K 0.9859433 0.0628859 -0.0884318 0.2465566 1.2364019 -0.1372540 -0.0583325 0.0704863 1.3648658 11 K 0.9859433 -0.0628859 -0.0884318 -0.2465566 1.2364019 0.1372540 -0.0583325 -0.0704863 1.3648658 12 K 0.9859433 0.0628859 -0.0884318 0.2465566 1.2364019 -0.1372540 -0.0583325 0.0704863 1.3648658 13 K 1.1952015 0.0954744 0.0556184 0.1482321 1.1055144 0.0309445 -0.1744821 0.1471779 1.0746433 14 K 1.1952015 -0.0954744 0.0556184 -0.1482321 1.1055144 -0.0309445 -0.1744821 -0.1471779 1.0746433 15 K 1.1952015 0.0954744 0.0556184 0.1482321 1.1055144 0.0309445 -0.1744821 0.1471779 1.0746433 16 K 1.1952015 -0.0954744 0.0556184 -0.1482321 1.1055144 -0.0309445 -0.1744821 -0.1471779 1.0746433 17 Bi -0.9236686 -0.2153822 0.0013376 0.0037095 -1.1213722 0.1810481 -0.3912987 0.3991588 -1.5648222 18 Bi -0.9236686 0.2153822 0.0013376 -0.0037095 -1.1213722 -0.1810481 -0.3912987 -0.3991588 -1.5648222 19 Bi -0.9236686 -0.2153822 0.0013376 0.0037095 -1.1213722 0.1810481 -0.3912987 0.3991588 -1.5648222 20 Bi -0.9236686 0.2153822 0.0013376 -0.0037095 -1.1213722 -0.1810481 -0.3912987 -0.3991588 -1.5648222 21 Bi -1.1300977 -0.7930090 -0.0226879 -0.4325709 -1.1987281 -0.6849053 0.5322319 -0.8810129 -0.9745310 22 Bi -1.1300977 0.7930090 -0.0226879 0.4325709 -1.1987281 0.6849053 0.5322319 0.8810129 -0.9745310 23 Bi -1.1300977 -0.7930090 -0.0226879 -0.4325709 -1.1987281 -0.6849053 0.5322319 -0.8810129 -0.9745310 24 Bi -1.1300977 0.7930090 -0.0226879 0.4325709 -1.1987281 0.6849053 0.5322319 0.8810129 -0.9745310 25 Bi -1.1051416 -0.7398679 -0.2661809 -0.5973565 -1.2336525 -0.0272289 -0.3468971 0.2713863 -1.2196212 26 Bi -1.1051416 0.7398679 -0.2661809 0.5973565 -1.2336525 0.0272289 -0.3468971 -0.2713863 -1.2196212 27 Bi -1.1051416 -0.7398679 -0.2661809 -0.5973565 -1.2336525 -0.0272289 -0.3468971 0.2713863 -1.2196212 28 Bi -1.1051416 0.7398679 -0.2661809 0.5973565 -1.2336525 0.0272289 -0.3468971 -0.2713863 -1.2196212 29 Bi -1.4805815 0.4580943 0.3642613 -0.1901434 -1.2382750 -0.3189446 0.5245294 0.2929099 -0.8417456 30 Bi -1.4805815 -0.4580943 0.3642613 0.1901434 -1.2382750 0.3189446 0.5245294 -0.2929099 -0.8417456 31 Bi -1.4805815 0.4580943 0.3642613 -0.1901434 -1.2382750 -0.3189446 0.5245294 0.2929099 -0.8417456 32 Bi -1.4805815 -0.4580943 0.3642613 0.1901434 -1.2382750 0.3189446 0.5245294 -0.2929099 -0.8417456 ---------------------------------------------------------------------------- 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] [-0.0040 0.0000 0.0092] [ 0.0040 0.0000 -0.0092] 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] [-0.0040 0.0000 0.0092] [ 0.0040 0.0000 -0.0092] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0040 0.0000 0.0092] [ 0.0040 0.0000 -0.0092] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0040 0.0000 0.0092] [ 0.0040 0.0000 -0.0092] Computing fc3[ 65, 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] [-0.0040 0.0000 0.0092] [ 0.0040 0.0000 -0.0092] Computing fc3[ 81, 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] [-0.0040 0.0000 0.0092] [ 0.0040 0.0000 -0.0092] Computing fc3[ 97, 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] [-0.0040 0.0000 0.0092] [ 0.0040 0.0000 -0.0092] Computing fc3[ 113, 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] [-0.0040 0.0000 0.0092] [ 0.0040 0.0000 -0.0092] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:01:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:01:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.247203443107558 0.000000000000000 0.000000000000000 b 0.000000000000000 7.308871289999998 0.000000000000000 c -5.381329264075350 0.000000000000000 12.278949175760475 Atomic positions (fractional): 1 K 0.84519749577556 0.13156125514545 0.55646718027451 39.098 2 K 0.15480250422444 0.63156125514546 0.94353281972549 39.098 3 K 0.15480250422444 0.86843874485454 0.44353281972549 39.098 4 K 0.84519749577556 0.36843874485454 0.05646718027451 39.098 5 K 0.65645589424166 0.42788038987751 0.69445570987011 39.098 6 K 0.34354410575834 0.92788038987751 0.80554429012989 39.098 7 K 0.34354410575834 0.57211961012249 0.30554429012989 39.098 8 K 0.65645589424166 0.07211961012249 0.19445570987011 39.098 9 K 0.39783987925492 0.20110575691412 0.53709010097982 39.098 10 K 0.60216012074508 0.70110575691412 0.96290989902018 39.098 11 K 0.60216012074508 0.79889424308588 0.46290989902018 39.098 12 K 0.39783987925492 0.29889424308588 0.03709010097982 39.098 13 K 0.11639551734503 0.37127136705360 0.64007968904833 39.098 14 K 0.88360448265497 0.87127136705360 0.85992031095167 39.098 15 K 0.88360448265497 0.62872863294640 0.35992031095167 39.098 16 K 0.11639551734503 0.12872863294640 0.14007968904833 39.098 17 Bi 0.57739322850264 0.20568748424757 0.88905906896518 208.980 18 Bi 0.42260677149736 0.70568748424757 0.61094093103482 208.980 19 Bi 0.42260677149736 0.79431251575243 0.11094093103482 208.980 20 Bi 0.57739322850264 0.29431251575243 0.38905906896518 208.980 21 Bi 0.38943189233005 0.43713203280111 0.76934209653508 208.980 22 Bi 0.61056810766995 0.93713203280111 0.73065790346492 208.980 23 Bi 0.61056810766995 0.56286796719889 0.23065790346492 208.980 24 Bi 0.38943189233005 0.06286796719889 0.26934209653508 208.980 25 Bi 0.11492152948788 0.11425086557924 0.86763660966089 208.980 26 Bi 0.88507847051212 0.61425086557924 0.63236339033911 208.980 27 Bi 0.88507847051212 0.88574913442076 0.13236339033911 208.980 28 Bi 0.11492152948788 0.38574913442076 0.36763660966089 208.980 29 Bi 0.06956457963487 0.85592639117463 0.67616002201008 208.980 30 Bi 0.93043542036513 0.35592639117463 0.82383997798992 208.980 31 Bi 0.93043542036513 0.14407360882537 0.32383997798992 208.980 32 Bi 0.06956457963487 0.64407360882537 0.17616002201008 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.247203443107558 0.000000000000000 0.000000000000000 b 0.000000000000000 14.617742579999996 0.000000000000000 c -10.762658528150700 0.000000000000000 24.557898351520951 Atomic positions (fractional): 1 K 0.84519749577556 0.06578062757273 0.27823359013726 39.098 > 1 2 K 0.84519749577556 0.56578062757273 0.27823359013726 39.098 > 1 3 K 0.84519749577556 0.06578062757273 0.77823359013726 39.098 > 1 4 K 0.84519749577556 0.56578062757273 0.77823359013726 39.098 > 1 5 K 0.15480250422444 0.31578062757273 0.47176640986274 39.098 > 5 6 K 0.15480250422444 0.81578062757273 0.47176640986274 39.098 > 5 7 K 0.15480250422444 0.31578062757273 0.97176640986274 39.098 > 5 8 K 0.15480250422444 0.81578062757273 0.97176640986274 39.098 > 5 9 K 0.15480250422444 0.43421937242727 0.22176640986274 39.098 > 9 10 K 0.15480250422444 0.93421937242727 0.22176640986274 39.098 > 9 11 K 0.15480250422444 0.43421937242727 0.72176640986274 39.098 > 9 12 K 0.15480250422444 0.93421937242727 0.72176640986274 39.098 > 9 13 K 0.84519749577556 0.18421937242727 0.02823359013726 39.098 > 13 14 K 0.84519749577556 0.68421937242727 0.02823359013726 39.098 > 13 15 K 0.84519749577556 0.18421937242727 0.52823359013726 39.098 > 13 16 K 0.84519749577556 0.68421937242727 0.52823359013726 39.098 > 13 17 K 0.65645589424166 0.21394019493876 0.34722785493505 39.098 > 17 18 K 0.65645589424166 0.71394019493876 0.34722785493505 39.098 > 17 19 K 0.65645589424166 0.21394019493876 0.84722785493505 39.098 > 17 20 K 0.65645589424166 0.71394019493876 0.84722785493505 39.098 > 17 21 K 0.34354410575834 0.46394019493876 0.40277214506495 39.098 > 21 22 K 0.34354410575834 0.96394019493876 0.40277214506495 39.098 > 21 23 K 0.34354410575834 0.46394019493876 0.90277214506495 39.098 > 21 24 K 0.34354410575834 0.96394019493876 0.90277214506495 39.098 > 21 25 K 0.34354410575834 0.28605980506124 0.15277214506495 39.098 > 25 26 K 0.34354410575834 0.78605980506124 0.15277214506495 39.098 > 25 27 K 0.34354410575834 0.28605980506124 0.65277214506495 39.098 > 25 28 K 0.34354410575834 0.78605980506124 0.65277214506495 39.098 > 25 29 K 0.65645589424166 0.03605980506124 0.09722785493505 39.098 > 29 30 K 0.65645589424166 0.53605980506124 0.09722785493505 39.098 > 29 31 K 0.65645589424166 0.03605980506124 0.59722785493505 39.098 > 29 32 K 0.65645589424166 0.53605980506124 0.59722785493505 39.098 > 29 33 K 0.39783987925492 0.10055287845706 0.26854505048991 39.098 > 33 34 K 0.39783987925492 0.60055287845706 0.26854505048991 39.098 > 33 35 K 0.39783987925492 0.10055287845706 0.76854505048991 39.098 > 33 36 K 0.39783987925492 0.60055287845706 0.76854505048991 39.098 > 33 37 K 0.60216012074508 0.35055287845706 0.48145494951009 39.098 > 37 38 K 0.60216012074508 0.85055287845706 0.48145494951009 39.098 > 37 39 K 0.60216012074508 0.35055287845706 0.98145494951009 39.098 > 37 40 K 0.60216012074508 0.85055287845706 0.98145494951009 39.098 > 37 41 K 0.60216012074508 0.39944712154294 0.23145494951009 39.098 > 41 42 K 0.60216012074508 0.89944712154294 0.23145494951009 39.098 > 41 43 K 0.60216012074508 0.39944712154294 0.73145494951009 39.098 > 41 44 K 0.60216012074508 0.89944712154294 0.73145494951009 39.098 > 41 45 K 0.39783987925492 0.14944712154294 0.01854505048991 39.098 > 45 46 K 0.39783987925492 0.64944712154294 0.01854505048991 39.098 > 45 47 K 0.39783987925492 0.14944712154294 0.51854505048991 39.098 > 45 48 K 0.39783987925492 0.64944712154294 0.51854505048991 39.098 > 45 49 K 0.11639551734503 0.18563568352680 0.32003984452417 39.098 > 49 50 K 0.11639551734503 0.68563568352680 0.32003984452417 39.098 > 49 51 K 0.11639551734503 0.18563568352680 0.82003984452417 39.098 > 49 52 K 0.11639551734503 0.68563568352680 0.82003984452417 39.098 > 49 53 K 0.88360448265497 0.43563568352680 0.42996015547583 39.098 > 53 54 K 0.88360448265497 0.93563568352680 0.42996015547583 39.098 > 53 55 K 0.88360448265497 0.43563568352680 0.92996015547583 39.098 > 53 56 K 0.88360448265497 0.93563568352680 0.92996015547583 39.098 > 53 57 K 0.88360448265497 0.31436431647320 0.17996015547583 39.098 > 57 58 K 0.88360448265497 0.81436431647320 0.17996015547583 39.098 > 57 59 K 0.88360448265497 0.31436431647320 0.67996015547583 39.098 > 57 60 K 0.88360448265497 0.81436431647320 0.67996015547583 39.098 > 57 61 K 0.11639551734503 0.06436431647320 0.07003984452417 39.098 > 61 62 K 0.11639551734503 0.56436431647320 0.07003984452417 39.098 > 61 63 K 0.11639551734503 0.06436431647320 0.57003984452417 39.098 > 61 64 K 0.11639551734503 0.56436431647320 0.57003984452417 39.098 > 61 65 Bi 0.57739322850264 0.10284374212378 0.44452953448259 208.980 > 65 66 Bi 0.57739322850264 0.60284374212378 0.44452953448259 208.980 > 65 67 Bi 0.57739322850264 0.10284374212378 0.94452953448259 208.980 > 65 68 Bi 0.57739322850264 0.60284374212378 0.94452953448259 208.980 > 65 69 Bi 0.42260677149736 0.35284374212378 0.30547046551741 208.980 > 69 70 Bi 0.42260677149736 0.85284374212378 0.30547046551741 208.980 > 69 71 Bi 0.42260677149736 0.35284374212378 0.80547046551741 208.980 > 69 72 Bi 0.42260677149736 0.85284374212378 0.80547046551741 208.980 > 69 73 Bi 0.42260677149736 0.39715625787622 0.05547046551741 208.980 > 73 74 Bi 0.42260677149736 0.89715625787622 0.05547046551741 208.980 > 73 75 Bi 0.42260677149736 0.39715625787622 0.55547046551741 208.980 > 73 76 Bi 0.42260677149736 0.89715625787622 0.55547046551741 208.980 > 73 77 Bi 0.57739322850264 0.14715625787622 0.19452953448259 208.980 > 77 78 Bi 0.57739322850264 0.64715625787622 0.19452953448259 208.980 > 77 79 Bi 0.57739322850264 0.14715625787622 0.69452953448259 208.980 > 77 80 Bi 0.57739322850264 0.64715625787622 0.69452953448259 208.980 > 77 81 Bi 0.38943189233005 0.21856601640055 0.38467104826754 208.980 > 81 82 Bi 0.38943189233005 0.71856601640055 0.38467104826754 208.980 > 81 83 Bi 0.38943189233005 0.21856601640055 0.88467104826754 208.980 > 81 84 Bi 0.38943189233005 0.71856601640055 0.88467104826754 208.980 > 81 85 Bi 0.61056810766995 0.46856601640055 0.36532895173246 208.980 > 85 86 Bi 0.61056810766995 0.96856601640055 0.36532895173246 208.980 > 85 87 Bi 0.61056810766995 0.46856601640055 0.86532895173246 208.980 > 85 88 Bi 0.61056810766995 0.96856601640055 0.86532895173246 208.980 > 85 89 Bi 0.61056810766995 0.28143398359945 0.11532895173246 208.980 > 89 90 Bi 0.61056810766995 0.78143398359945 0.11532895173246 208.980 > 89 91 Bi 0.61056810766995 0.28143398359945 0.61532895173246 208.980 > 89 92 Bi 0.61056810766995 0.78143398359945 0.61532895173246 208.980 > 89 93 Bi 0.38943189233005 0.03143398359945 0.13467104826754 208.980 > 93 94 Bi 0.38943189233005 0.53143398359945 0.13467104826754 208.980 > 93 95 Bi 0.38943189233005 0.03143398359945 0.63467104826754 208.980 > 93 96 Bi 0.38943189233005 0.53143398359945 0.63467104826754 208.980 > 93 97 Bi 0.11492152948788 0.05712543278962 0.43381830483045 208.980 > 97 98 Bi 0.11492152948788 0.55712543278962 0.43381830483045 208.980 > 97 99 Bi 0.11492152948788 0.05712543278962 0.93381830483045 208.980 > 97 100 Bi 0.11492152948788 0.55712543278962 0.93381830483045 208.980 > 97 101 Bi 0.88507847051212 0.30712543278962 0.31618169516955 208.980 > 101 102 Bi 0.88507847051212 0.80712543278962 0.31618169516955 208.980 > 101 103 Bi 0.88507847051212 0.30712543278962 0.81618169516955 208.980 > 101 104 Bi 0.88507847051212 0.80712543278962 0.81618169516955 208.980 > 101 105 Bi 0.88507847051212 0.44287456721038 0.06618169516955 208.980 > 105 106 Bi 0.88507847051212 0.94287456721038 0.06618169516955 208.980 > 105 107 Bi 0.88507847051212 0.44287456721038 0.56618169516955 208.980 > 105 108 Bi 0.88507847051212 0.94287456721038 0.56618169516955 208.980 > 105 109 Bi 0.11492152948788 0.19287456721038 0.18381830483045 208.980 > 109 110 Bi 0.11492152948788 0.69287456721038 0.18381830483045 208.980 > 109 111 Bi 0.11492152948788 0.19287456721038 0.68381830483045 208.980 > 109 112 Bi 0.11492152948788 0.69287456721038 0.68381830483045 208.980 > 109 113 Bi 0.06956457963487 0.42796319558732 0.33808001100504 208.980 > 113 114 Bi 0.06956457963487 0.92796319558732 0.33808001100504 208.980 > 113 115 Bi 0.06956457963487 0.42796319558732 0.83808001100504 208.980 > 113 116 Bi 0.06956457963487 0.92796319558732 0.83808001100504 208.980 > 113 117 Bi 0.93043542036513 0.17796319558732 0.41191998899496 208.980 > 117 118 Bi 0.93043542036513 0.67796319558732 0.41191998899496 208.980 > 117 119 Bi 0.93043542036513 0.17796319558732 0.91191998899496 208.980 > 117 120 Bi 0.93043542036513 0.67796319558732 0.91191998899496 208.980 > 117 121 Bi 0.93043542036513 0.07203680441268 0.16191998899496 208.980 > 121 122 Bi 0.93043542036513 0.57203680441268 0.16191998899496 208.980 > 121 123 Bi 0.93043542036513 0.07203680441268 0.66191998899496 208.980 > 121 124 Bi 0.93043542036513 0.57203680441268 0.66191998899496 208.980 > 121 125 Bi 0.06956457963487 0.32203680441268 0.08808001100504 208.980 > 125 126 Bi 0.06956457963487 0.82203680441268 0.08808001100504 208.980 > 125 127 Bi 0.06956457963487 0.32203680441268 0.58808001100504 208.980 > 125 128 Bi 0.06956457963487 0.82203680441268 0.58808001100504 208.980 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.6500870 0.0000000 1.0280358 0.0000000 19.4389105 0.0000000 1.0280716 0.0000000 12.2779296 -------------------------- Born effective charges -------------------------- 1 K 1.0904891 0.0149172 -0.0858354 -0.0788531 1.2374088 -0.0970749 0.0142670 -0.1588221 1.2945305 2 K 1.0904891 -0.0149172 -0.0858354 0.0788531 1.2374088 0.0970749 0.0142670 0.1588221 1.2945305 3 K 1.0904891 0.0149172 -0.0858354 -0.0788531 1.2374088 -0.0970749 0.0142670 -0.1588221 1.2945305 4 K 1.0904891 -0.0149172 -0.0858354 0.0788531 1.2374088 0.0970749 0.0142670 0.1588221 1.2945305 5 K 1.3678554 -0.0358429 0.0419186 -0.0922166 1.2127027 -0.0784279 -0.1000180 0.1738835 0.8666805 6 K 1.3678554 0.0358429 0.0419186 0.0922166 1.2127027 0.0784279 -0.1000180 -0.1738835 0.8666805 7 K 1.3678554 -0.0358429 0.0419186 -0.0922166 1.2127027 -0.0784279 -0.1000180 0.1738835 0.8666805 8 K 1.3678554 0.0358429 0.0419186 0.0922166 1.2127027 0.0784279 -0.1000180 -0.1738835 0.8666805 9 K 0.9859433 -0.0628859 -0.0884318 -0.2465566 1.2364019 0.1372540 -0.0583325 -0.0704863 1.3648658 10 K 0.9859433 0.0628859 -0.0884318 0.2465566 1.2364019 -0.1372540 -0.0583325 0.0704863 1.3648658 11 K 0.9859433 -0.0628859 -0.0884318 -0.2465566 1.2364019 0.1372540 -0.0583325 -0.0704863 1.3648658 12 K 0.9859433 0.0628859 -0.0884318 0.2465566 1.2364019 -0.1372540 -0.0583325 0.0704863 1.3648658 13 K 1.1952015 0.0954744 0.0556184 0.1482321 1.1055144 0.0309445 -0.1744821 0.1471779 1.0746433 14 K 1.1952015 -0.0954744 0.0556184 -0.1482321 1.1055144 -0.0309445 -0.1744821 -0.1471779 1.0746433 15 K 1.1952015 0.0954744 0.0556184 0.1482321 1.1055144 0.0309445 -0.1744821 0.1471779 1.0746433 16 K 1.1952015 -0.0954744 0.0556184 -0.1482321 1.1055144 -0.0309445 -0.1744821 -0.1471779 1.0746433 17 Bi -0.9236686 -0.2153822 0.0013376 0.0037095 -1.1213722 0.1810481 -0.3912987 0.3991588 -1.5648222 18 Bi -0.9236686 0.2153822 0.0013376 -0.0037095 -1.1213722 -0.1810481 -0.3912987 -0.3991588 -1.5648222 19 Bi -0.9236686 -0.2153822 0.0013376 0.0037095 -1.1213722 0.1810481 -0.3912987 0.3991588 -1.5648222 20 Bi -0.9236686 0.2153822 0.0013376 -0.0037095 -1.1213722 -0.1810481 -0.3912987 -0.3991588 -1.5648222 21 Bi -1.1300977 -0.7930090 -0.0226879 -0.4325709 -1.1987281 -0.6849053 0.5322319 -0.8810129 -0.9745310 22 Bi -1.1300977 0.7930090 -0.0226879 0.4325709 -1.1987281 0.6849053 0.5322319 0.8810129 -0.9745310 23 Bi -1.1300977 -0.7930090 -0.0226879 -0.4325709 -1.1987281 -0.6849053 0.5322319 -0.8810129 -0.9745310 24 Bi -1.1300977 0.7930090 -0.0226879 0.4325709 -1.1987281 0.6849053 0.5322319 0.8810129 -0.9745310 25 Bi -1.1051416 -0.7398679 -0.2661809 -0.5973565 -1.2336525 -0.0272289 -0.3468971 0.2713863 -1.2196212 26 Bi -1.1051416 0.7398679 -0.2661809 0.5973565 -1.2336525 0.0272289 -0.3468971 -0.2713863 -1.2196212 27 Bi -1.1051416 -0.7398679 -0.2661809 -0.5973565 -1.2336525 -0.0272289 -0.3468971 0.2713863 -1.2196212 28 Bi -1.1051416 0.7398679 -0.2661809 0.5973565 -1.2336525 0.0272289 -0.3468971 -0.2713863 -1.2196212 29 Bi -1.4805815 0.4580943 0.3642613 -0.1901434 -1.2382750 -0.3189446 0.5245294 0.2929099 -0.8417456 30 Bi -1.4805815 -0.4580943 0.3642613 0.1901434 -1.2382750 0.3189446 0.5245294 -0.2929099 -0.8417456 31 Bi -1.4805815 0.4580943 0.3642613 -0.1901434 -1.2382750 -0.3189446 0.5245294 0.2929099 -0.8417456 32 Bi -1.4805815 -0.4580943 0.3642613 0.1901434 -1.2382750 0.3189446 0.5245294 -0.2929099 -0.8417456 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 7 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: 0.38, Number of G-points: 295, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 40 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 0.369 ( 0.000 0.000 0.000) 0.000 0.435 ( 0.000 0.000 0.000) 0.000 0.437 ( 0.000 0.000 0.000) 0.000 0.502 ( 0.000 0.000 0.000) 0.000 0.672 ( 0.000 0.000 0.000) 0.000 0.695 ( 0.000 0.000 0.000) 0.000 0.797 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.965 ( 0.000 0.000 0.000) 0.000 0.973 ( 0.000 0.000 0.000) 0.000 0.974 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.171 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.271 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.394 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.689 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.520 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.117 ( 0.000 0.000 0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.570 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.604 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.702 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.132 ( 6.412 0.000 1.925) 6.694 0.171 ( 7.648 0.000 3.309) 8.333 0.310 ( 3.008 0.000 1.996) 3.610 0.371 ( -0.305 0.000 -0.148) 0.339 0.404 ( -3.127 0.000 -0.924) 3.260 0.474 ( 10.993 0.000 4.888) 12.030 0.574 ( 5.118 0.000 2.134) 5.545 0.596 ( -5.014 0.000 -5.397) 7.367 0.689 ( -0.910 0.000 0.197) 0.931 0.701 ( -5.456 0.000 -1.685) 5.710 0.918 ( 1.360 0.000 0.220) 1.377 0.927 ( -4.052 0.000 -1.774) 4.423 0.973 ( -0.420 0.000 0.046) 0.423 0.982 ( 0.377 0.000 1.538) 1.583 1.061 ( -0.180 0.000 -0.503) 0.535 1.131 ( 0.080 0.000 0.129) 0.152 1.181 ( 0.609 0.000 0.615) 0.866 1.181 ( -1.334 0.000 0.418) 1.398 1.264 ( -0.059 0.000 -1.331) 1.333 1.300 ( 0.002 0.000 0.785) 0.785 1.338 ( -0.511 0.000 0.156) 0.534 1.393 ( 0.119 0.000 -0.461) 0.476 1.397 ( 0.995 0.000 0.162) 1.008 1.414 ( 0.794 0.000 -0.643) 1.021 1.417 ( -0.658 0.000 -0.138) 0.673 1.452 ( 1.102 0.000 0.314) 1.146 1.492 ( -0.593 0.000 0.169) 0.616 1.512 ( -1.076 0.000 0.505) 1.188 1.540 ( -0.432 0.000 0.314) 0.534 1.546 ( -0.315 0.000 -0.842) 0.899 1.583 ( -1.042 0.000 0.001) 1.042 1.589 ( 0.573 0.000 -0.301) 0.647 1.706 ( 1.159 0.000 1.077) 1.582 1.833 ( 2.208 0.000 3.094) 3.801 1.910 ( 3.054 0.000 -1.204) 3.283 1.940 ( -5.667 0.000 -7.949) 9.762 2.020 ( 2.140 0.000 1.872) 2.843 2.129 ( 0.143 0.000 1.042) 1.051 2.161 ( -0.003 0.000 3.132) 3.132 2.258 ( 3.918 0.000 -0.035) 3.918 2.292 ( -1.248 0.000 -1.825) 2.211 2.320 ( -5.075 0.000 -0.118) 5.077 2.376 ( 1.052 0.000 0.265) 1.085 2.405 ( -0.670 0.000 0.750) 1.006 2.471 ( 0.015 0.000 -2.518) 2.519 2.502 ( 2.777 0.000 0.784) 2.886 2.522 ( 1.483 0.000 0.156) 1.491 2.551 ( 1.816 0.000 1.566) 2.398 2.561 ( -0.919 0.000 0.594) 1.094 2.569 ( -1.252 0.000 -1.111) 1.674 2.576 ( 0.023 0.000 3.431) 3.431 2.614 ( -0.281 0.000 1.668) 1.691 2.639 ( -1.049 0.000 -2.041) 2.295 2.695 ( -1.672 0.000 1.606) 2.318 2.702 ( -0.085 0.000 -0.119) 0.146 2.723 ( 1.711 0.000 -1.781) 2.470 2.746 ( 0.497 0.000 -1.221) 1.318 2.764 ( -0.675 0.000 0.095) 0.682 2.793 ( -1.611 0.000 -0.585) 1.714 2.857 ( -1.123 0.000 -0.217) 1.143 2.862 ( 4.829 0.000 2.408) 5.396 2.879 ( -2.192 0.000 0.894) 2.368 2.954 ( 1.196 0.000 -1.200) 1.694 2.964 ( 0.880 0.000 1.025) 1.351 3.009 ( 0.936 0.000 -0.098) 0.941 3.009 ( -2.035 0.000 -2.301) 3.072 3.014 ( -2.122 0.000 -0.136) 2.126 3.066 ( 1.264 0.000 -2.315) 2.638 3.099 ( 0.235 0.000 1.631) 1.647 3.104 ( -2.491 0.000 0.469) 2.534 3.127 ( -0.133 0.000 -0.122) 0.180 3.152 ( 2.754 0.000 1.446) 3.111 3.175 ( -2.300 0.000 0.892) 2.467 3.232 ( -2.619 0.000 -2.463) 3.595 3.238 ( -1.425 0.000 -0.459) 1.497 3.258 ( 3.852 0.000 0.122) 3.853 3.288 ( 0.101 0.000 -1.362) 1.366 3.335 ( 2.383 0.000 1.785) 2.977 3.341 ( -0.010 0.000 -0.571) 0.571 3.390 ( -0.658 0.000 -2.414) 2.502 3.392 ( -0.693 0.000 0.808) 1.064 3.425 ( -1.756 0.000 -0.571) 1.846 3.447 ( 0.030 0.000 0.088) 0.093 3.474 ( 0.033 0.000 0.730) 0.730 3.481 ( -0.180 0.000 0.999) 1.015 3.486 ( 1.080 0.000 0.663) 1.267 3.506 ( 1.523 0.000 1.189) 1.932 3.512 ( 0.165 0.000 0.193) 0.254 3.569 ( 0.346 0.000 -1.334) 1.378 3.574 ( -1.144 0.000 -0.540) 1.266 3.577 ( -0.567 0.000 -0.052) 0.570 3.579 ( -0.206 0.000 -0.381) 0.433 3.611 ( 0.525 0.000 0.497) 0.722 3.627 ( 0.640 0.000 0.658) 0.918 3.628 ( 0.683 0.000 -0.241) 0.724 3.693 ( -0.651 0.000 -0.782) 1.017 ======================= Grid point 2 (3/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 0.000 0.000 0.000) 0.000 0.268 ( 0.000 0.000 -0.000) 0.000 0.307 ( -0.000 0.000 -0.000) 0.000 0.316 ( 0.000 0.000 0.000) 0.000 0.366 ( 0.000 0.000 0.000) 0.000 0.511 ( 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 0.656 ( 0.000 0.000 0.000) 0.000 0.739 ( 0.000 0.000 0.000) 0.000 0.795 ( -0.000 0.000 -0.000) 0.000 0.927 ( 0.000 0.000 0.000) 0.000 0.968 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.258 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 -0.000) 0.000 1.335 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 -0.000) 0.000 1.408 ( 0.000 0.000 -0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 -0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 -0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.903 ( 0.000 0.000 -0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.112 ( -0.000 0.000 -0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 -0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.565 ( -0.000 0.000 0.000) 0.000 2.608 ( 0.000 0.000 -0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 -0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 -0.000) 0.000 2.740 ( -0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 -0.000) 0.000 2.763 ( -0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 -0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 -0.000) 0.000 2.943 ( -0.000 0.000 -0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 2.975 ( -0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 -0.000) 0.000 2.986 ( -0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.076 ( -0.000 0.000 0.000) 0.000 3.078 ( -0.000 0.000 -0.000) 0.000 3.079 ( 0.000 0.000 -0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 -0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.249 ( -0.000 0.000 -0.000) 0.000 3.325 ( -0.000 0.000 0.000) 0.000 3.337 ( 0.000 0.000 -0.000) 0.000 3.348 ( 0.000 0.000 -0.000) 0.000 3.378 ( -0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 -0.000) 0.000 3.404 ( -0.000 0.000 -0.000) 0.000 3.451 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 3.561 ( -0.000 0.000 0.000) 0.000 3.562 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 -0.000) 0.000 3.575 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 -0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/40) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.159 ( 0.000 8.638 0.000) 8.638 0.181 ( 0.000 9.797 0.000) 9.797 0.381 ( 0.000 16.619 0.000) 16.619 0.456 ( 0.000 9.385 0.000) 9.385 0.473 ( 0.000 3.947 0.000) 3.947 0.538 ( 0.000 8.588 0.000) 8.588 0.563 ( 0.000 5.515 0.000) 5.515 0.686 ( 0.000 1.246 0.000) 1.246 0.726 ( 0.000 2.985 0.000) 2.985 0.795 ( 0.000 -0.029 0.000) 0.029 0.889 ( 0.000 1.299 0.000) 1.299 0.928 ( 0.000 -3.368 0.000) 3.368 0.952 ( 0.000 -0.244 0.000) 0.244 1.025 ( 0.000 -3.550 0.000) 3.550 1.031 ( 0.000 3.194 0.000) 3.194 1.082 ( 0.000 -3.360 0.000) 3.360 1.126 ( 0.000 -3.587 0.000) 3.587 1.192 ( 0.000 -0.772 0.000) 0.772 1.220 ( 0.000 -5.531 0.000) 5.531 1.246 ( 0.000 -5.560 0.000) 5.560 1.277 ( 0.000 -7.191 0.000) 7.191 1.327 ( 0.000 1.806 0.000) 1.806 1.398 ( 0.000 0.126 0.000) 0.126 1.468 ( 0.000 -0.413 0.000) 0.413 1.486 ( 0.000 4.686 0.000) 4.686 1.498 ( 0.000 4.886 0.000) 4.886 1.518 ( 0.000 4.269 0.000) 4.269 1.560 ( 0.000 4.006 0.000) 4.006 1.578 ( 0.000 2.985 0.000) 2.985 1.625 ( 0.000 4.977 0.000) 4.977 1.626 ( 0.000 4.208 0.000) 4.208 1.677 ( 0.000 6.238 0.000) 6.238 1.714 ( 0.000 2.500 0.000) 2.500 1.829 ( 0.000 -0.318 0.000) 0.318 1.862 ( 0.000 0.155 0.000) 0.155 1.979 ( 0.000 -1.500 0.000) 1.500 2.010 ( 0.000 -0.204 0.000) 0.204 2.085 ( 0.000 -1.417 0.000) 1.417 2.127 ( 0.000 -0.095 0.000) 0.095 2.143 ( 0.000 -0.994 0.000) 0.994 2.294 ( 0.000 -1.307 0.000) 1.307 2.365 ( 0.000 1.129 0.000) 1.129 2.374 ( 0.000 0.435 0.000) 0.435 2.451 ( 0.000 -1.209 0.000) 1.209 2.488 ( 0.000 4.629 0.000) 4.629 2.496 ( 0.000 1.731 0.000) 1.731 2.502 ( 0.000 0.343 0.000) 0.343 2.533 ( 0.000 0.709 0.000) 0.709 2.560 ( 0.000 -2.338 0.000) 2.338 2.568 ( 0.000 0.697 0.000) 0.697 2.599 ( 0.000 2.038 0.000) 2.038 2.613 ( 0.000 0.744 0.000) 0.744 2.672 ( 0.000 -3.829 0.000) 3.829 2.672 ( 0.000 -0.009 0.000) 0.009 2.690 ( 0.000 0.877 0.000) 0.877 2.715 ( 0.000 -1.263 0.000) 1.263 2.747 ( 0.000 2.503 0.000) 2.503 2.772 ( 0.000 -0.015 0.000) 0.015 2.773 ( 0.000 -1.081 0.000) 1.081 2.828 ( 0.000 -0.328 0.000) 0.328 2.878 ( 0.000 0.867 0.000) 0.867 2.933 ( 0.000 1.635 0.000) 1.635 2.944 ( 0.000 -0.490 0.000) 0.490 2.960 ( 0.000 1.218 0.000) 1.218 2.982 ( 0.000 0.798 0.000) 0.798 3.044 ( 0.000 0.268 0.000) 0.268 3.068 ( 0.000 -0.594 0.000) 0.594 3.072 ( 0.000 -1.020 0.000) 1.020 3.101 ( 0.000 0.180 0.000) 0.180 3.110 ( 0.000 1.649 0.000) 1.649 3.137 ( 0.000 -0.274 0.000) 0.274 3.169 ( 0.000 0.982 0.000) 0.982 3.170 ( 0.000 -0.557 0.000) 0.557 3.208 ( 0.000 -2.027 0.000) 2.027 3.221 ( 0.000 -1.476 0.000) 1.476 3.238 ( 0.000 0.294 0.000) 0.294 3.271 ( 0.000 -1.037 0.000) 1.037 3.331 ( 0.000 -1.148 0.000) 1.148 3.337 ( 0.000 1.361 0.000) 1.361 3.372 ( 0.000 -0.613 0.000) 0.613 3.416 ( 0.000 -1.742 0.000) 1.742 3.428 ( 0.000 -1.998 0.000) 1.998 3.429 ( 0.000 -1.229 0.000) 1.229 3.452 ( 0.000 -1.601 0.000) 1.601 3.453 ( 0.000 -0.605 0.000) 0.605 3.461 ( 0.000 -0.815 0.000) 0.815 3.491 ( 0.000 -0.076 0.000) 0.076 3.494 ( 0.000 -1.409 0.000) 1.409 3.559 ( 0.000 -1.422 0.000) 1.422 3.564 ( 0.000 -0.841 0.000) 0.841 3.579 ( 0.000 -0.397 0.000) 0.397 3.593 ( 0.000 0.055 0.000) 0.055 3.607 ( 0.000 -0.011 0.000) 0.011 3.619 ( 0.000 -0.087 0.000) 0.087 3.620 ( 0.000 -0.373 0.000) 0.373 3.696 ( 0.000 -0.612 0.000) 0.612 ======================= Grid point 6 (5/40) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.209 ( 4.400 6.616 0.966) 8.004 0.299 ( 5.153 8.247 2.342) 10.002 0.412 ( -2.196 4.675 -0.731) 5.216 0.458 ( 0.866 11.932 -0.139) 11.964 0.508 ( 5.348 7.524 2.287) 9.510 0.535 ( 2.086 7.640 2.105) 8.195 0.617 ( -1.813 2.591 -2.076) 3.783 0.621 ( 1.498 4.005 0.178) 4.280 0.711 ( -2.615 2.250 -1.544) 3.779 0.732 ( -2.493 2.875 -0.399) 3.826 0.889 ( -3.449 -2.770 -1.127) 4.565 0.926 ( 1.511 -0.447 -0.623) 1.694 0.939 ( -1.295 -0.294 1.246) 1.821 1.024 ( -0.439 -1.412 0.914) 1.739 1.038 ( 0.840 1.531 -1.414) 2.247 1.079 ( -0.111 -3.662 -0.353) 3.681 1.126 ( -0.130 -3.988 0.648) 4.043 1.176 ( -0.911 -0.723 0.319) 1.206 1.225 ( 0.012 -6.327 -0.331) 6.335 1.247 ( 0.451 -2.777 -0.414) 2.844 1.280 ( 0.650 -7.633 -0.505) 7.678 1.347 ( 1.085 1.736 1.651) 2.630 1.395 ( -0.204 0.471 -0.172) 0.541 1.465 ( 0.001 -0.108 -0.564) 0.575 1.487 ( -0.562 4.173 0.014) 4.210 1.501 ( 0.627 5.204 0.602) 5.276 1.514 ( -0.456 3.535 0.350) 3.581 1.558 ( -0.305 4.262 0.466) 4.299 1.580 ( 0.223 3.167 -0.457) 3.208 1.598 ( -1.197 4.948 -0.694) 5.138 1.631 ( -0.338 3.967 -0.576) 4.023 1.658 ( -1.266 5.104 0.120) 5.260 1.735 ( 1.567 2.867 0.905) 3.390 1.841 ( 0.867 0.495 2.254) 2.465 1.887 ( -0.018 -1.236 -1.996) 2.348 1.916 ( -2.211 -1.843 -3.332) 4.403 2.034 ( 2.539 0.812 2.217) 3.467 2.098 ( 1.835 -1.556 0.610) 2.482 2.145 ( -0.145 -1.587 2.628) 3.074 2.228 ( 3.422 -1.610 1.542) 4.085 2.290 ( -1.015 -0.084 -2.262) 2.481 2.330 ( -1.889 1.137 -0.855) 2.365 2.363 ( -0.345 -0.355 -0.953) 1.074 2.436 ( -0.407 1.960 0.475) 2.058 2.475 ( 0.932 -0.985 -0.639) 1.499 2.494 ( 0.041 0.715 -0.300) 0.776 2.534 ( -0.375 -1.738 -0.369) 1.815 2.544 ( 0.499 1.045 0.033) 1.158 2.566 ( -0.678 1.046 0.988) 1.590 2.571 ( 1.977 -0.276 1.719) 2.634 2.590 ( -0.098 2.210 0.149) 2.217 2.617 ( -0.329 0.005 0.872) 0.932 2.644 ( -1.388 -0.998 -1.109) 2.037 2.687 ( 0.310 -0.892 1.109) 1.457 2.704 ( 1.011 1.664 -0.151) 1.953 2.718 ( -1.301 -0.307 -1.657) 2.129 2.735 ( 0.292 0.959 0.291) 1.044 2.746 ( 0.772 -0.919 0.302) 1.238 2.816 ( 1.122 0.234 1.550) 1.927 2.851 ( -0.058 1.755 0.454) 1.814 2.870 ( -0.054 -2.330 1.494) 2.768 2.894 ( -2.897 0.939 -0.634) 3.110 2.959 ( 1.591 1.130 -1.357) 2.376 2.965 ( 0.471 -0.345 -1.005) 1.162 3.008 ( 0.576 0.479 -0.978) 1.232 3.022 ( 0.575 0.266 -0.406) 0.753 3.034 ( -2.992 0.157 -1.453) 3.330 3.060 ( 1.372 0.048 -0.691) 1.537 3.082 ( -1.494 1.640 1.326) 2.585 3.116 ( 0.362 0.843 -0.036) 0.918 3.135 ( -1.431 0.512 1.007) 1.823 3.151 ( -2.211 -1.023 -1.542) 2.883 3.187 ( 1.258 -1.677 0.859) 2.265 3.204 ( 0.580 1.812 1.549) 2.453 3.234 ( -0.531 -0.566 -0.361) 0.856 3.258 ( 1.870 -0.913 -0.818) 2.236 3.288 ( 0.770 0.306 -1.106) 1.382 3.318 ( 0.808 -1.826 0.210) 2.008 3.328 ( 0.283 -1.620 -1.180) 2.024 3.361 ( -1.757 -2.183 -0.212) 2.810 3.404 ( 0.034 0.278 -0.496) 0.569 3.412 ( -1.255 -1.428 -0.090) 1.904 3.432 ( -0.276 -1.217 0.389) 1.307 3.444 ( 0.112 -1.232 0.670) 1.407 3.474 ( -0.038 -0.319 0.660) 0.734 3.491 ( 0.189 -0.924 0.482) 1.059 3.492 ( 1.860 -1.203 1.114) 2.479 3.508 ( 0.764 -0.224 1.101) 1.358 3.554 ( -0.303 -1.663 -0.355) 1.728 3.566 ( 0.312 -0.754 -0.821) 1.157 3.578 ( -0.409 -0.362 -0.095) 0.554 3.585 ( -0.676 0.378 -0.473) 0.908 3.606 ( 0.042 -0.157 0.573) 0.595 3.614 ( 0.052 -0.981 -0.002) 0.982 3.630 ( 0.672 -0.278 -0.042) 0.728 3.689 ( -0.508 -0.449 -0.557) 0.877 ======================= Grid point 7 (6/40) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 0.000 3.388 -0.000) 3.388 0.319 ( -0.000 8.445 0.000) 8.445 0.392 ( -0.000 6.267 0.000) 6.267 0.463 ( -0.000 11.260 0.000) 11.260 0.499 ( 0.000 10.717 -0.000) 10.717 0.543 ( 0.000 3.297 0.000) 3.297 0.662 ( -0.000 2.653 -0.000) 2.653 0.686 ( 0.000 3.007 0.000) 3.007 0.700 ( -0.000 4.121 0.000) 4.121 0.723 ( 0.000 -0.668 0.000) 0.668 0.785 ( -0.000 -0.390 -0.000) 0.390 0.931 ( -0.000 0.436 0.000) 0.436 0.939 ( 0.000 -1.500 -0.000) 1.500 1.024 ( -0.000 -2.347 0.000) 2.347 1.037 ( 0.000 2.889 -0.000) 2.889 1.077 ( -0.000 -4.086 0.000) 4.086 1.131 ( 0.000 -4.746 0.000) 4.746 1.168 ( 0.000 -0.554 -0.000) 0.554 1.222 ( 0.000 -6.164 -0.000) 6.164 1.251 ( 0.000 -2.097 -0.000) 2.097 1.285 ( 0.000 -7.381 -0.000) 7.381 1.371 ( 0.000 1.465 0.000) 1.465 1.390 ( 0.000 1.036 -0.000) 1.036 1.463 ( 0.000 0.595 -0.000) 0.595 1.482 ( 0.000 3.911 0.000) 3.911 1.507 ( 0.000 4.081 -0.000) 4.081 1.513 ( 0.000 3.881 0.000) 3.881 1.562 ( -0.000 4.716 -0.000) 4.716 1.571 ( 0.000 3.464 0.000) 3.464 1.588 ( 0.000 4.289 -0.000) 4.289 1.622 ( 0.000 3.244 0.000) 3.244 1.646 ( 0.000 5.126 -0.000) 5.126 1.760 ( -0.000 2.869 -0.000) 2.869 1.828 ( 0.000 -0.570 0.000) 0.570 1.884 ( 0.000 -1.791 0.000) 1.791 1.895 ( -0.000 0.482 -0.000) 0.482 2.085 ( 0.000 -1.181 0.000) 1.181 2.131 ( -0.000 0.637 -0.000) 0.637 2.153 ( 0.000 -1.339 0.000) 1.339 2.218 ( 0.000 -0.740 0.000) 0.740 2.272 ( 0.000 0.042 -0.000) 0.042 2.328 ( 0.000 1.412 -0.000) 1.412 2.356 ( -0.000 -1.910 -0.000) 1.910 2.439 ( 0.000 1.580 0.000) 1.580 2.470 ( 0.000 0.687 -0.000) 0.687 2.506 ( 0.000 -2.270 0.000) 2.270 2.529 ( 0.000 0.126 -0.000) 0.126 2.529 ( -0.000 -1.759 0.000) 1.759 2.567 ( 0.000 0.496 0.000) 0.496 2.599 ( 0.000 2.625 0.000) 2.625 2.606 ( 0.000 0.152 -0.000) 0.152 2.611 ( 0.000 -0.307 0.000) 0.307 2.637 ( 0.000 0.122 0.000) 0.122 2.682 ( 0.000 -3.926 0.000) 3.926 2.706 ( 0.000 1.685 -0.000) 1.685 2.722 ( -0.000 2.598 0.000) 2.598 2.742 ( 0.000 0.573 0.000) 0.573 2.762 ( 0.000 0.219 -0.000) 0.219 2.815 ( 0.000 1.922 -0.000) 1.922 2.831 ( 0.000 1.145 -0.000) 1.145 2.865 ( -0.000 0.175 -0.000) 0.175 2.884 ( 0.000 -3.604 0.000) 3.604 2.959 ( 0.000 -1.166 0.000) 1.166 2.985 ( -0.000 -0.339 -0.000) 0.339 2.986 ( 0.000 2.573 0.000) 2.573 3.005 ( -0.000 1.689 0.000) 1.689 3.046 ( 0.000 -0.851 0.000) 0.851 3.070 ( -0.000 1.229 0.000) 1.229 3.092 ( 0.000 -0.649 0.000) 0.649 3.093 ( -0.000 3.264 -0.000) 3.264 3.117 ( 0.000 -1.452 0.000) 1.452 3.135 ( 0.000 -0.316 -0.000) 0.316 3.194 ( 0.000 -0.368 0.000) 0.368 3.203 ( -0.000 0.569 -0.000) 0.569 3.248 ( 0.000 0.300 0.000) 0.300 3.249 ( -0.000 0.054 -0.000) 0.054 3.313 ( -0.000 -1.085 0.000) 1.085 3.325 ( -0.000 -2.013 -0.000) 2.013 3.342 ( 0.000 -3.162 0.000) 3.162 3.350 ( -0.000 -0.422 -0.000) 0.422 3.359 ( 0.000 -1.335 0.000) 1.335 3.425 ( -0.000 0.319 -0.000) 0.319 3.430 ( 0.000 -0.719 0.000) 0.719 3.448 ( 0.000 -0.840 0.000) 0.840 3.470 ( 0.000 -1.582 0.000) 1.582 3.496 ( 0.000 -0.311 0.000) 0.311 3.516 ( 0.000 -1.377 0.000) 1.377 3.531 ( 0.000 0.183 0.000) 0.183 3.544 ( 0.000 -1.448 -0.000) 1.448 3.563 ( 0.000 -0.327 0.000) 0.327 3.571 ( -0.000 -0.794 -0.000) 0.794 3.572 ( 0.000 0.692 0.000) 0.692 3.612 ( 0.000 -0.541 -0.000) 0.541 3.616 ( 0.000 -1.585 0.000) 1.585 3.638 ( 0.000 -0.590 0.000) 0.590 3.679 ( 0.000 -0.052 -0.000) 0.052 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 0.000 10.099 0.000) 10.099 0.381 ( 0.000 10.489 0.000) 10.489 0.581 ( 0.000 6.292 0.000) 6.292 0.586 ( 0.000 7.387 0.000) 7.387 0.654 ( 0.000 5.220 0.000) 5.220 0.707 ( 0.000 7.186 0.000) 7.186 0.711 ( 0.000 1.110 0.000) 1.110 0.712 ( 0.000 7.332 0.000) 7.332 0.797 ( 0.000 3.809 0.000) 3.809 0.808 ( 0.000 1.605 0.000) 1.605 0.878 ( 0.000 -1.526 0.000) 1.526 0.939 ( 0.000 2.712 0.000) 2.712 0.952 ( 0.000 1.026 0.000) 1.026 0.957 ( 0.000 -2.659 0.000) 2.659 1.027 ( 0.000 -1.973 0.000) 1.973 1.054 ( 0.000 -5.104 0.000) 5.104 1.078 ( 0.000 1.481 0.000) 1.481 1.103 ( 0.000 -2.783 0.000) 2.783 1.166 ( 0.000 -2.720 0.000) 2.720 1.173 ( 0.000 -1.562 0.000) 1.562 1.184 ( 0.000 0.202 0.000) 0.202 1.339 ( 0.000 -0.818 0.000) 0.818 1.393 ( 0.000 -1.362 0.000) 1.362 1.434 ( 0.000 -1.922 0.000) 1.922 1.556 ( 0.000 2.438 0.000) 2.438 1.606 ( 0.000 5.645 0.000) 5.645 1.611 ( 0.000 3.318 0.000) 3.318 1.634 ( 0.000 2.714 0.000) 2.714 1.644 ( 0.000 3.631 0.000) 3.631 1.700 ( 0.000 2.718 0.000) 2.718 1.724 ( 0.000 4.859 0.000) 4.859 1.777 ( 0.000 3.304 0.000) 3.304 1.787 ( 0.000 4.388 0.000) 4.388 1.821 ( 0.000 -0.136 0.000) 0.136 1.854 ( 0.000 -1.303 0.000) 1.303 1.951 ( 0.000 -0.874 0.000) 0.874 2.007 ( 0.000 0.099 0.000) 0.099 2.070 ( 0.000 -0.471 0.000) 0.471 2.117 ( 0.000 -0.802 0.000) 0.802 2.124 ( 0.000 -0.903 0.000) 0.903 2.280 ( 0.000 0.574 0.000) 0.574 2.368 ( 0.000 0.090 0.000) 0.090 2.416 ( 0.000 2.678 0.000) 2.678 2.418 ( 0.000 -1.798 0.000) 1.798 2.496 ( 0.000 -0.595 0.000) 0.595 2.515 ( 0.000 -0.407 0.000) 0.407 2.532 ( 0.000 -1.182 0.000) 1.182 2.550 ( 0.000 0.683 0.000) 0.683 2.565 ( 0.000 0.229 0.000) 0.229 2.582 ( 0.000 1.135 0.000) 1.135 2.592 ( 0.000 -2.286 0.000) 2.286 2.614 ( 0.000 -0.663 0.000) 0.663 2.647 ( 0.000 3.820 0.000) 3.820 2.671 ( 0.000 0.371 0.000) 0.371 2.718 ( 0.000 -0.854 0.000) 0.854 2.725 ( 0.000 2.440 0.000) 2.440 2.766 ( 0.000 1.629 0.000) 1.629 2.781 ( 0.000 1.096 0.000) 1.096 2.814 ( 0.000 1.101 0.000) 1.101 2.816 ( 0.000 2.898 0.000) 2.898 2.879 ( 0.000 0.645 0.000) 0.645 2.944 ( 0.000 0.087 0.000) 0.087 2.944 ( 0.000 -0.881 0.000) 0.881 2.970 ( 0.000 -0.566 0.000) 0.566 2.990 ( 0.000 -0.623 0.000) 0.623 3.022 ( 0.000 -1.963 0.000) 1.963 3.059 ( 0.000 -0.234 0.000) 0.234 3.078 ( 0.000 1.691 0.000) 1.691 3.102 ( 0.000 -1.455 0.000) 1.455 3.127 ( 0.000 0.467 0.000) 0.467 3.147 ( 0.000 1.847 0.000) 1.847 3.156 ( 0.000 -0.761 0.000) 0.761 3.180 ( 0.000 -0.957 0.000) 0.957 3.213 ( 0.000 -2.743 0.000) 2.743 3.216 ( 0.000 2.714 0.000) 2.714 3.232 ( 0.000 -1.863 0.000) 1.863 3.232 ( 0.000 2.679 0.000) 2.679 3.309 ( 0.000 -0.845 0.000) 0.845 3.324 ( 0.000 -2.202 0.000) 2.202 3.354 ( 0.000 -2.195 0.000) 2.195 3.368 ( 0.000 -3.285 0.000) 3.285 3.387 ( 0.000 -1.537 0.000) 1.537 3.413 ( 0.000 -0.625 0.000) 0.625 3.428 ( 0.000 -1.246 0.000) 1.246 3.433 ( 0.000 -0.269 0.000) 0.269 3.458 ( 0.000 0.291 0.000) 0.291 3.479 ( 0.000 -0.942 0.000) 0.942 3.486 ( 0.000 0.386 0.000) 0.386 3.532 ( 0.000 -0.751 0.000) 0.751 3.545 ( 0.000 -0.711 0.000) 0.711 3.560 ( 0.000 -1.034 0.000) 1.034 3.592 ( 0.000 -0.765 0.000) 0.765 3.597 ( 0.000 -1.011 0.000) 1.011 3.605 ( 0.000 -1.093 0.000) 1.093 3.606 ( 0.000 -1.033 0.000) 1.033 3.677 ( 0.000 -1.457 0.000) 1.457 ======================= Grid point 11 (8/40) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 2.395 9.163 -0.181) 9.473 0.461 ( 5.893 8.375 2.453) 10.530 0.538 ( -2.713 7.223 0.214) 7.719 0.615 ( 1.586 6.515 -0.006) 6.705 0.654 ( -2.409 3.538 -2.398) 4.907 0.677 ( 0.399 4.406 1.576) 4.696 0.719 ( 0.178 5.895 0.279) 5.904 0.730 ( 0.903 5.665 0.699) 5.779 0.769 ( -1.792 3.191 -1.764) 4.063 0.801 ( 0.143 3.761 -0.222) 3.771 0.847 ( -2.934 -1.301 -0.675) 3.280 0.941 ( -0.900 0.426 1.470) 1.775 0.946 ( 0.740 2.182 -0.800) 2.439 0.975 ( 1.103 -1.550 -0.503) 1.968 1.013 ( -0.877 -2.344 -0.574) 2.568 1.065 ( 0.641 -3.586 0.412) 3.666 1.075 ( -0.216 1.174 -0.127) 1.200 1.105 ( 0.338 -3.733 -1.168) 3.926 1.147 ( -0.908 -2.620 0.656) 2.849 1.174 ( -0.439 0.104 -0.583) 0.737 1.204 ( 1.024 -1.523 0.632) 1.941 1.355 ( 0.940 -1.242 1.021) 1.862 1.399 ( 0.438 -0.672 0.284) 0.851 1.425 ( -0.544 -2.812 -0.007) 2.864 1.555 ( -0.112 2.745 0.330) 2.767 1.603 ( -0.497 3.605 -0.203) 3.645 1.614 ( 0.643 5.483 -0.237) 5.525 1.634 ( 0.038 2.611 0.219) 2.620 1.645 ( -0.154 3.730 0.217) 3.740 1.689 ( -0.896 3.757 -0.544) 3.900 1.718 ( -0.808 4.378 -0.456) 4.475 1.748 ( -1.607 3.742 0.190) 4.076 1.791 ( 1.497 2.200 0.108) 2.663 1.846 ( 0.441 0.231 1.466) 1.548 1.879 ( 1.147 -0.163 -0.483) 1.255 1.884 ( -3.134 -0.880 -1.733) 3.688 2.030 ( 1.604 -0.575 0.700) 1.842 2.091 ( 2.149 -0.249 0.502) 2.220 2.119 ( 0.216 -0.612 1.424) 1.565 2.195 ( 3.455 -1.911 1.894) 4.379 2.287 ( 0.394 0.487 -0.386) 0.736 2.354 ( -1.416 0.556 -2.625) 3.034 2.378 ( -1.676 2.135 -0.753) 2.816 2.431 ( 0.949 -1.899 0.560) 2.196 2.475 ( -0.935 0.084 -0.608) 1.119 2.506 ( -1.330 -0.846 -0.386) 1.622 2.512 ( -1.510 0.529 0.341) 1.636 2.551 ( -0.717 -0.750 -0.125) 1.044 2.566 ( 0.277 0.319 1.188) 1.261 2.576 ( 0.227 0.530 0.213) 0.615 2.607 ( 0.177 -0.709 -0.458) 0.862 2.621 ( 0.781 -1.114 0.698) 1.529 2.652 ( 0.712 3.706 -1.092) 3.929 2.689 ( 1.223 0.760 0.527) 1.534 2.696 ( -2.113 0.238 -0.844) 2.288 2.734 ( 0.891 0.419 2.095) 2.315 2.773 ( 1.138 1.438 -0.232) 1.848 2.790 ( -0.645 2.829 1.225) 3.150 2.811 ( 0.766 -0.248 0.143) 0.818 2.836 ( -0.324 1.124 0.095) 1.174 2.873 ( 0.027 0.538 1.024) 1.157 2.914 ( -1.725 1.157 -0.815) 2.232 2.937 ( -0.739 -1.612 -2.722) 3.249 2.958 ( 0.284 -1.489 -1.135) 1.894 3.005 ( 0.909 -0.672 -0.029) 1.131 3.021 ( 0.701 -0.171 -0.323) 0.790 3.048 ( -1.053 1.358 0.375) 1.759 3.074 ( 0.841 1.189 0.914) 1.720 3.112 ( -0.130 -1.199 -0.943) 1.531 3.114 ( -1.242 -0.407 -0.054) 1.308 3.125 ( -0.626 0.765 -0.856) 1.307 3.180 ( 0.813 1.108 0.873) 1.628 3.198 ( -0.535 -0.609 -2.136) 2.284 3.210 ( 0.720 1.137 2.091) 2.487 3.225 ( -0.239 -0.460 0.360) 0.630 3.239 ( 1.643 0.588 0.898) 1.963 3.259 ( 2.210 -1.394 0.485) 2.658 3.279 ( -0.720 -2.140 -1.487) 2.703 3.314 ( -0.812 -0.782 -1.016) 1.517 3.322 ( -2.745 -1.064 -0.487) 2.984 3.377 ( -0.281 -1.711 0.471) 1.797 3.382 ( 0.689 -2.506 0.259) 2.612 3.406 ( 0.102 -1.124 0.533) 1.248 3.442 ( 0.440 0.163 0.540) 0.715 3.455 ( 0.607 -1.478 -0.138) 1.604 3.467 ( 0.339 -0.279 0.843) 0.950 3.480 ( 0.357 -0.765 0.047) 0.845 3.504 ( 0.962 -0.386 1.099) 1.511 3.521 ( -0.296 -0.774 -0.494) 0.965 3.545 ( 0.158 -1.140 0.189) 1.166 3.562 ( -0.212 -0.813 -0.313) 0.897 3.581 ( -0.511 -1.221 0.098) 1.328 3.592 ( -0.498 -0.933 -0.637) 1.234 3.598 ( -0.527 -0.777 0.323) 0.993 3.615 ( 0.608 -1.227 -0.427) 1.435 3.672 ( -0.237 -1.277 -0.193) 1.313 ======================= Grid point 12 (9/40) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 0.000 7.567 0.000) 7.567 0.504 ( -0.000 9.392 0.000) 9.392 0.542 ( 0.000 8.243 0.000) 8.243 0.612 ( 0.000 4.568 -0.000) 4.568 0.641 ( 0.000 4.431 0.000) 4.431 0.677 ( 0.000 5.891 -0.000) 5.891 0.716 ( 0.000 1.960 -0.000) 1.960 0.755 ( -0.000 3.000 -0.000) 3.000 0.757 ( 0.000 3.620 0.000) 3.620 0.791 ( -0.000 3.552 0.000) 3.552 0.803 ( -0.000 2.672 -0.000) 2.672 0.940 ( -0.000 -0.014 0.000) 0.014 0.949 ( 0.000 3.105 -0.000) 3.105 0.985 ( -0.000 -1.290 0.000) 1.290 0.999 ( 0.000 -3.079 0.000) 3.079 1.068 ( 0.000 -1.805 0.000) 1.805 1.075 ( -0.000 1.287 0.000) 1.287 1.105 ( 0.000 -5.053 -0.000) 5.053 1.140 ( 0.000 -3.019 -0.000) 3.019 1.165 ( -0.000 -0.881 0.000) 0.881 1.215 ( 0.000 -1.081 0.000) 1.081 1.370 ( 0.000 -1.771 0.000) 1.771 1.403 ( 0.000 -0.291 -0.000) 0.291 1.423 ( 0.000 -3.486 -0.000) 3.486 1.558 ( 0.000 3.362 -0.000) 3.362 1.594 ( 0.000 3.330 -0.000) 3.330 1.620 ( -0.000 5.564 0.000) 5.564 1.635 ( 0.000 2.951 -0.000) 2.951 1.644 ( 0.000 3.256 0.000) 3.256 1.674 ( 0.000 4.419 0.000) 4.419 1.704 ( 0.000 4.302 -0.000) 4.302 1.739 ( -0.000 3.878 0.000) 3.878 1.819 ( -0.000 2.451 -0.000) 2.451 1.828 ( 0.000 0.574 0.000) 0.574 1.851 ( 0.000 -1.044 0.000) 1.044 1.904 ( 0.000 0.069 -0.000) 0.069 2.053 ( 0.000 -1.598 0.000) 1.598 2.098 ( 0.000 -2.093 -0.000) 2.093 2.160 ( 0.000 0.149 0.000) 0.149 2.219 ( 0.000 -0.031 0.000) 0.031 2.282 ( 0.000 1.033 -0.000) 1.033 2.328 ( 0.000 -0.819 -0.000) 0.819 2.365 ( 0.000 2.451 -0.000) 2.451 2.454 ( 0.000 -2.200 0.000) 2.200 2.456 ( -0.000 -3.056 0.000) 3.056 2.473 ( -0.000 2.103 0.000) 2.103 2.511 ( 0.000 0.900 -0.000) 0.900 2.536 ( 0.000 0.258 0.000) 0.258 2.578 ( 0.000 0.464 -0.000) 0.464 2.593 ( 0.000 -0.496 -0.000) 0.496 2.603 ( 0.000 -2.336 0.000) 2.336 2.624 ( 0.000 1.089 0.000) 1.089 2.656 ( 0.000 3.101 0.000) 3.101 2.661 ( 0.000 0.409 -0.000) 0.409 2.721 ( 0.000 0.333 0.000) 0.333 2.760 ( 0.000 1.477 0.000) 1.477 2.768 ( 0.000 -2.889 0.000) 2.889 2.786 ( 0.000 2.219 0.000) 2.219 2.823 ( -0.000 -3.157 0.000) 3.157 2.829 ( 0.000 4.883 -0.000) 4.883 2.874 ( 0.000 0.845 -0.000) 0.845 2.893 ( 0.000 4.733 -0.000) 4.733 2.923 ( 0.000 -2.367 -0.000) 2.367 2.956 ( 0.000 -3.429 0.000) 3.429 3.013 ( 0.000 -0.321 -0.000) 0.321 3.024 ( 0.000 0.841 0.000) 0.841 3.057 ( 0.000 2.184 0.000) 2.184 3.092 ( -0.000 -0.953 0.000) 0.953 3.092 ( 0.000 0.260 0.000) 0.260 3.100 ( 0.000 0.655 -0.000) 0.655 3.120 ( 0.000 0.829 0.000) 0.829 3.159 ( -0.000 0.414 -0.000) 0.414 3.208 ( -0.000 0.841 0.000) 0.841 3.216 ( 0.000 1.666 0.000) 1.666 3.239 ( -0.000 -1.338 0.000) 1.338 3.247 ( -0.000 -0.801 -0.000) 0.801 3.264 ( 0.000 -2.209 0.000) 2.209 3.286 ( 0.000 -1.917 0.000) 1.917 3.291 ( -0.000 -0.848 0.000) 0.848 3.333 ( 0.000 -0.790 0.000) 0.790 3.342 ( -0.000 -0.646 0.000) 0.646 3.402 ( -0.000 -2.500 0.000) 2.500 3.424 ( -0.000 -0.375 0.000) 0.375 3.440 ( 0.000 0.581 0.000) 0.581 3.449 ( -0.000 -1.776 0.000) 1.776 3.478 ( 0.000 -0.745 -0.000) 0.745 3.490 ( 0.000 -0.686 0.000) 0.686 3.503 ( 0.000 -2.471 -0.000) 2.471 3.536 ( 0.000 0.561 -0.000) 0.561 3.548 ( 0.000 -1.000 0.000) 1.000 3.550 ( 0.000 -1.117 -0.000) 1.117 3.578 ( -0.000 -0.541 -0.000) 0.541 3.583 ( 0.000 -1.316 0.000) 1.316 3.597 ( 0.000 -1.086 0.000) 1.086 3.615 ( 0.000 -1.644 0.000) 1.644 3.670 ( 0.000 -1.024 0.000) 1.024 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 0.000 9.381 0.000) 9.381 0.578 ( 0.000 9.202 0.000) 9.202 0.663 ( 0.000 0.083 0.000) 0.083 0.675 ( 0.000 2.192 0.000) 2.192 0.701 ( 0.000 -3.230 0.000) 3.230 0.721 ( 0.000 -4.203 0.000) 4.203 0.746 ( 0.000 3.181 0.000) 3.181 0.778 ( 0.000 2.667 0.000) 2.667 0.831 ( 0.000 -0.806 0.000) 0.806 0.854 ( 0.000 1.758 0.000) 1.758 0.857 ( 0.000 -0.274 0.000) 0.274 0.911 ( 0.000 -2.737 0.000) 2.737 0.929 ( 0.000 -0.244 0.000) 0.244 0.951 ( 0.000 -2.023 0.000) 2.023 1.017 ( 0.000 1.073 0.000) 1.073 1.026 ( 0.000 2.045 0.000) 2.045 1.068 ( 0.000 -1.331 0.000) 1.331 1.119 ( 0.000 -3.975 0.000) 3.975 1.189 ( 0.000 5.944 0.000) 5.944 1.204 ( 0.000 7.860 0.000) 7.860 1.268 ( 0.000 6.571 0.000) 6.571 1.293 ( 0.000 -3.961 0.000) 3.961 1.327 ( 0.000 -4.888 0.000) 4.888 1.387 ( 0.000 -4.116 0.000) 4.116 1.592 ( 0.000 1.551 0.000) 1.551 1.623 ( 0.000 -1.331 0.000) 1.331 1.678 ( 0.000 1.614 0.000) 1.614 1.687 ( 0.000 0.778 0.000) 0.778 1.700 ( 0.000 3.528 0.000) 3.528 1.732 ( 0.000 0.313 0.000) 0.313 1.800 ( 0.000 1.284 0.000) 1.284 1.811 ( 0.000 2.457 0.000) 2.457 1.822 ( 0.000 -1.540 0.000) 1.540 1.839 ( 0.000 0.626 0.000) 0.626 1.859 ( 0.000 3.222 0.000) 3.222 1.919 ( 0.000 -2.698 0.000) 2.698 2.021 ( 0.000 1.304 0.000) 1.304 2.052 ( 0.000 -1.565 0.000) 1.565 2.103 ( 0.000 -0.366 0.000) 0.366 2.108 ( 0.000 -0.696 0.000) 0.696 2.336 ( 0.000 4.739 0.000) 4.739 2.378 ( 0.000 1.041 0.000) 1.041 2.388 ( 0.000 -1.282 0.000) 1.282 2.454 ( 0.000 -5.031 0.000) 5.031 2.460 ( 0.000 1.601 0.000) 1.601 2.487 ( 0.000 -1.574 0.000) 1.574 2.521 ( 0.000 1.413 0.000) 1.413 2.545 ( 0.000 0.112 0.000) 0.112 2.558 ( 0.000 -1.079 0.000) 1.079 2.559 ( 0.000 0.749 0.000) 0.749 2.588 ( 0.000 -2.266 0.000) 2.266 2.589 ( 0.000 -1.802 0.000) 1.802 2.696 ( 0.000 1.475 0.000) 1.475 2.702 ( 0.000 1.664 0.000) 1.664 2.758 ( 0.000 1.444 0.000) 1.444 2.759 ( 0.000 3.617 0.000) 3.617 2.797 ( 0.000 1.236 0.000) 1.236 2.812 ( 0.000 0.605 0.000) 0.605 2.839 ( 0.000 0.095 0.000) 0.095 2.842 ( 0.000 -0.405 0.000) 0.405 2.900 ( 0.000 1.843 0.000) 1.843 2.922 ( 0.000 0.528 0.000) 0.528 2.948 ( 0.000 -1.787 0.000) 1.787 2.961 ( 0.000 -1.984 0.000) 1.984 2.975 ( 0.000 1.196 0.000) 1.196 2.989 ( 0.000 -1.236 0.000) 1.236 3.057 ( 0.000 1.944 0.000) 1.944 3.105 ( 0.000 0.562 0.000) 0.562 3.105 ( 0.000 0.387 0.000) 0.387 3.123 ( 0.000 -3.299 0.000) 3.299 3.129 ( 0.000 0.666 0.000) 0.666 3.156 ( 0.000 -2.248 0.000) 2.248 3.158 ( 0.000 2.007 0.000) 2.007 3.179 ( 0.000 0.752 0.000) 0.752 3.216 ( 0.000 -0.802 0.000) 0.802 3.234 ( 0.000 -3.244 0.000) 3.244 3.279 ( 0.000 1.761 0.000) 1.761 3.289 ( 0.000 -1.933 0.000) 1.933 3.305 ( 0.000 0.079 0.000) 0.079 3.307 ( 0.000 -0.529 0.000) 0.529 3.334 ( 0.000 0.819 0.000) 0.819 3.358 ( 0.000 -0.990 0.000) 0.990 3.404 ( 0.000 0.624 0.000) 0.624 3.424 ( 0.000 0.517 0.000) 0.517 3.437 ( 0.000 -0.419 0.000) 0.419 3.452 ( 0.000 -1.195 0.000) 1.195 3.466 ( 0.000 0.021 0.000) 0.021 3.475 ( 0.000 -0.952 0.000) 0.952 3.527 ( 0.000 0.101 0.000) 0.101 3.541 ( 0.000 -0.970 0.000) 0.970 3.560 ( 0.000 0.803 0.000) 0.803 3.568 ( 0.000 -1.006 0.000) 1.006 3.581 ( 0.000 -0.108 0.000) 0.108 3.587 ( 0.000 -0.791 0.000) 0.791 3.591 ( 0.000 0.865 0.000) 0.865 3.638 ( 0.000 -2.516 0.000) 2.516 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 0.834 8.627 -0.251) 8.671 0.623 ( 3.698 7.774 1.435) 8.728 0.655 ( -0.969 3.780 1.211) 4.086 0.674 ( 0.172 -1.944 0.664) 2.061 0.710 ( 0.560 -1.262 -1.172) 1.811 0.727 ( -1.281 3.820 -1.361) 4.252 0.742 ( 1.875 -2.889 0.925) 3.566 0.777 ( -0.490 0.153 0.582) 0.776 0.810 ( -1.860 2.067 -1.759) 3.290 0.831 ( -1.349 -0.077 0.246) 1.374 0.843 ( -0.446 0.389 -1.540) 1.650 0.898 ( -0.809 -4.763 -0.157) 4.834 0.935 ( 0.924 0.404 -0.618) 1.183 0.960 ( 0.795 -1.577 -0.290) 1.790 1.010 ( -0.938 1.455 0.070) 1.732 1.047 ( 1.306 1.580 0.628) 2.144 1.063 ( -0.518 -1.837 0.135) 1.914 1.123 ( -0.015 -1.534 0.870) 1.764 1.187 ( -0.225 6.331 -0.406) 6.348 1.212 ( 0.265 6.774 0.648) 6.810 1.250 ( -1.131 5.436 -0.716) 5.599 1.300 ( 0.303 -4.411 0.440) 4.443 1.337 ( 0.525 -4.771 0.387) 4.815 1.367 ( -1.361 -4.562 -0.788) 4.826 1.595 ( 0.204 1.486 0.533) 1.592 1.620 ( -0.217 -0.919 0.226) 0.971 1.681 ( 0.286 1.722 0.259) 1.765 1.690 ( 0.074 1.058 0.340) 1.113 1.707 ( 0.730 3.209 -0.665) 3.358 1.733 ( 0.293 0.649 -0.528) 0.886 1.784 ( -1.154 1.983 0.017) 2.294 1.797 ( -2.182 0.981 0.701) 2.493 1.828 ( 0.469 2.086 0.010) 2.138 1.852 ( 0.770 -0.222 0.581) 0.990 1.866 ( 1.074 0.000 0.550) 1.207 1.875 ( -2.123 -1.132 -1.245) 2.709 2.034 ( 0.828 1.024 -0.384) 1.372 2.065 ( 0.405 -1.837 -0.329) 1.910 2.123 ( 2.271 0.884 1.209) 2.720 2.154 ( 3.072 -2.110 1.716) 4.103 2.326 ( -1.027 3.180 0.149) 3.345 2.364 ( -1.247 0.469 -2.535) 2.864 2.388 ( 0.616 -1.071 -1.256) 1.762 2.421 ( -1.314 -1.390 -0.885) 2.108 2.444 ( -1.445 0.101 -0.035) 1.449 2.480 ( -0.710 -2.310 1.088) 2.650 2.529 ( 0.765 2.147 0.089) 2.281 2.554 ( -0.499 1.033 1.245) 1.693 2.558 ( 0.762 -0.279 0.548) 0.979 2.588 ( -0.122 -1.544 1.525) 2.173 2.600 ( 2.054 -0.167 1.487) 2.541 2.609 ( 1.028 -0.500 0.106) 1.148 2.692 ( -0.917 2.050 -0.308) 2.267 2.709 ( 0.399 0.662 1.373) 1.576 2.726 ( -0.234 1.472 -2.373) 2.802 2.755 ( -1.576 1.338 0.012) 2.068 2.780 ( -1.632 -0.815 -2.327) 2.957 2.788 ( -0.616 0.226 -0.738) 0.987 2.826 ( -1.385 0.769 0.334) 1.619 2.860 ( 0.296 -2.118 0.481) 2.192 2.887 ( -0.400 0.649 -0.242) 0.800 2.906 ( -1.140 -1.146 -1.480) 2.191 2.932 ( 1.298 3.010 -0.125) 3.280 2.975 ( 0.495 0.916 1.472) 1.803 2.994 ( 0.834 -0.192 0.645) 1.072 3.012 ( 1.028 -0.976 -0.308) 1.451 3.071 ( 0.676 1.387 0.224) 1.559 3.095 ( -0.512 0.022 0.086) 0.520 3.104 ( -0.431 0.178 -0.458) 0.654 3.114 ( -0.448 2.102 -1.000) 2.370 3.126 ( 0.783 -1.446 0.270) 1.667 3.158 ( 0.364 -1.136 -0.963) 1.533 3.168 ( 0.945 -1.262 0.481) 1.649 3.186 ( 0.610 -0.052 0.252) 0.662 3.214 ( -0.476 -2.210 -1.555) 2.744 3.233 ( 0.544 -1.835 0.504) 1.979 3.283 ( -0.687 0.762 -0.500) 1.141 3.294 ( -0.284 0.501 0.721) 0.923 3.301 ( -1.197 0.021 0.021) 1.197 3.313 ( -0.085 1.107 0.481) 1.210 3.325 ( 1.496 -1.232 0.712) 2.064 3.354 ( -0.424 -1.092 0.511) 1.278 3.402 ( -0.149 1.464 0.963) 1.759 3.433 ( -0.206 -0.704 -1.253) 1.452 3.451 ( 0.576 -0.555 -0.485) 0.936 3.452 ( 0.786 -0.770 1.447) 1.818 3.471 ( 0.190 0.280 0.402) 0.526 3.486 ( 1.235 -1.033 0.444) 1.670 3.529 ( -0.829 0.136 -0.242) 0.875 3.529 ( -0.021 -0.039 0.436) 0.439 3.552 ( -0.833 -1.046 -0.034) 1.337 3.554 ( -0.507 -0.459 -0.896) 1.127 3.577 ( -0.246 -0.449 -0.616) 0.801 3.583 ( -0.362 -0.832 -0.222) 0.934 3.600 ( 0.400 0.869 0.141) 0.967 3.638 ( 0.023 -2.170 0.055) 2.170 ======================= Grid point 17 (12/40) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( -0.000 7.837 0.000) 7.837 0.664 ( 0.000 6.366 0.000) 6.366 0.674 ( 0.000 -0.150 0.000) 0.150 0.677 ( -0.000 2.582 0.000) 2.582 0.693 ( 0.000 1.024 -0.000) 1.024 0.722 ( -0.000 3.018 -0.000) 3.018 0.745 ( 0.000 0.744 0.000) 0.744 0.775 ( 0.000 -1.627 -0.000) 1.627 0.805 ( -0.000 1.973 0.000) 1.973 0.816 ( 0.000 -0.532 0.000) 0.532 0.819 ( -0.000 0.023 -0.000) 0.023 0.890 ( 0.000 -5.900 0.000) 5.900 0.946 ( 0.000 0.458 0.000) 0.458 0.963 ( -0.000 -1.549 0.000) 1.549 0.998 ( 0.000 1.665 0.000) 1.665 1.055 ( -0.000 -4.116 -0.000) 4.116 1.066 ( -0.000 2.769 0.000) 2.769 1.127 ( 0.000 0.652 0.000) 0.652 1.180 ( 0.000 7.101 -0.000) 7.101 1.212 ( 0.000 5.828 0.000) 5.828 1.240 ( -0.000 4.674 0.000) 4.674 1.304 ( 0.000 -4.905 0.000) 4.905 1.338 ( 0.000 -4.975 -0.000) 4.975 1.354 ( 0.000 -5.317 -0.000) 5.317 1.603 ( 0.000 1.350 -0.000) 1.350 1.618 ( 0.000 -0.199 0.000) 0.199 1.686 ( 0.000 1.726 0.000) 1.726 1.690 ( 0.000 1.324 -0.000) 1.324 1.709 ( 0.000 3.121 -0.000) 3.121 1.732 ( -0.000 1.003 0.000) 1.003 1.774 ( 0.000 2.451 -0.000) 2.451 1.784 ( 0.000 0.972 0.000) 0.972 1.838 ( 0.000 -0.182 -0.000) 0.182 1.841 ( 0.000 0.174 0.000) 0.174 1.857 ( -0.000 1.626 0.000) 1.626 1.889 ( 0.000 -1.448 0.000) 1.448 2.040 ( 0.000 0.382 0.000) 0.382 2.062 ( 0.000 -1.617 -0.000) 1.617 2.164 ( 0.000 0.887 0.000) 0.887 2.197 ( 0.000 -1.984 0.000) 1.984 2.315 ( -0.000 2.030 -0.000) 2.030 2.326 ( 0.000 0.477 0.000) 0.477 2.389 ( -0.000 -1.228 0.000) 1.228 2.404 ( 0.000 -2.540 0.000) 2.540 2.431 ( -0.000 2.120 -0.000) 2.120 2.479 ( 0.000 -2.281 0.000) 2.281 2.548 ( -0.000 1.800 0.000) 1.800 2.549 ( 0.000 2.353 -0.000) 2.353 2.573 ( -0.000 -0.640 0.000) 0.640 2.586 ( 0.000 -0.144 0.000) 0.144 2.619 ( -0.000 1.674 -0.000) 1.674 2.636 ( 0.000 -0.013 0.000) 0.013 2.665 ( 0.000 1.206 0.000) 1.206 2.717 ( 0.000 0.353 -0.000) 0.353 2.724 ( 0.000 0.539 0.000) 0.539 2.742 ( -0.000 0.260 -0.000) 0.260 2.758 ( 0.000 -1.868 0.000) 1.868 2.763 ( 0.000 -1.054 0.000) 1.054 2.810 ( 0.000 1.123 0.000) 1.123 2.863 ( 0.000 -3.626 0.000) 3.626 2.885 ( 0.000 -0.218 -0.000) 0.218 2.892 ( 0.000 -0.651 0.000) 0.651 2.949 ( 0.000 5.269 -0.000) 5.269 2.984 ( 0.000 3.247 -0.000) 3.247 3.013 ( 0.000 -0.234 -0.000) 0.234 3.019 ( 0.000 -1.851 0.000) 1.851 3.074 ( 0.000 -0.381 -0.000) 0.381 3.078 ( 0.000 -0.668 0.000) 0.668 3.105 ( 0.000 2.271 -0.000) 2.271 3.108 ( 0.000 0.475 0.000) 0.475 3.145 ( 0.000 0.783 0.000) 0.783 3.150 ( -0.000 0.128 -0.000) 0.128 3.174 ( 0.000 -2.236 0.000) 2.236 3.201 ( 0.000 -3.104 0.000) 3.104 3.222 ( -0.000 0.686 0.000) 0.686 3.235 ( 0.000 -1.179 -0.000) 1.179 3.254 ( 0.000 0.240 0.000) 0.240 3.269 ( 0.000 -1.106 0.000) 1.106 3.319 ( 0.000 2.641 0.000) 2.641 3.327 ( -0.000 -0.301 -0.000) 0.301 3.329 ( 0.000 -0.520 0.000) 0.520 3.357 ( 0.000 -1.728 0.000) 1.728 3.409 ( 0.000 -0.599 0.000) 0.599 3.417 ( -0.000 -0.843 -0.000) 0.843 3.457 ( 0.000 1.074 0.000) 1.074 3.464 ( -0.000 -0.635 -0.000) 0.635 3.480 ( 0.000 0.613 0.000) 0.613 3.497 ( 0.000 0.590 -0.000) 0.590 3.527 ( 0.000 -0.906 -0.000) 0.906 3.535 ( 0.000 -1.586 0.000) 1.586 3.535 ( -0.000 -0.173 -0.000) 0.173 3.546 ( -0.000 -1.343 0.000) 1.343 3.572 ( -0.000 -0.458 0.000) 0.458 3.575 ( 0.000 -0.875 -0.000) 0.875 3.602 ( 0.000 1.139 0.000) 1.139 3.639 ( 0.000 -2.014 0.000) 2.014 ======================= Grid point 35 (13/40) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.168 ( 0.357 0.000 7.213) 7.222 0.180 ( 12.479 0.000 7.747) 14.688 0.361 ( -5.041 0.000 11.709) 12.748 0.432 ( 1.779 0.000 6.745) 6.976 0.456 ( -1.614 0.000 2.038) 2.600 0.543 ( -4.576 0.000 7.270) 8.591 0.582 ( -1.231 0.000 8.561) 8.649 0.607 ( -6.831 0.000 -5.793) 8.956 0.689 ( -0.009 0.000 1.008) 1.008 0.791 ( -4.544 0.000 -1.461) 4.774 0.860 ( 4.625 0.000 -0.408) 4.643 0.953 ( -0.618 0.000 -1.883) 1.981 0.975 ( 3.435 0.000 -2.417) 4.200 0.978 ( -0.449 0.000 0.954) 1.054 0.995 ( 0.558 0.000 -4.327) 4.363 1.069 ( 2.686 0.000 -6.121) 6.685 1.188 ( 0.112 0.000 1.246) 1.251 1.212 ( -0.212 0.000 0.645) 0.679 1.271 ( -0.961 0.000 1.166) 1.511 1.327 ( -0.447 0.000 1.795) 1.850 1.348 ( -0.100 0.000 0.560) 0.569 1.365 ( 0.538 0.000 -1.234) 1.346 1.391 ( 0.033 0.000 -2.468) 2.469 1.408 ( -1.391 0.000 1.147) 1.803 1.431 ( -0.852 0.000 1.572) 1.788 1.455 ( -0.178 0.000 1.741) 1.750 1.471 ( 1.630 0.000 -2.975) 3.392 1.499 ( 1.844 0.000 -2.256) 2.913 1.518 ( -0.033 0.000 -0.281) 0.283 1.550 ( -0.774 0.000 -1.861) 2.015 1.569 ( 0.706 0.000 -1.088) 1.297 1.577 ( 0.844 0.000 -1.302) 1.552 1.714 ( 0.716 0.000 2.235) 2.347 1.783 ( 4.617 0.000 -0.242) 4.624 1.837 ( 1.799 0.000 -2.366) 2.972 1.943 ( -6.273 0.000 -4.440) 7.686 2.023 ( 0.500 0.000 2.153) 2.210 2.144 ( 0.195 0.000 2.147) 2.156 2.152 ( 2.561 0.000 -1.247) 2.849 2.194 ( 0.099 0.000 -0.707) 0.713 2.299 ( -1.368 0.000 -0.795) 1.582 2.355 ( 2.948 0.000 -3.716) 4.744 2.365 ( -0.001 0.000 -0.033) 0.034 2.424 ( -4.456 0.000 -1.944) 4.861 2.462 ( 1.691 0.000 -0.438) 1.747 2.484 ( -1.448 0.000 -0.881) 1.695 2.508 ( 0.979 0.000 2.084) 2.302 2.530 ( 2.159 0.000 1.763) 2.787 2.573 ( -1.289 0.000 -0.932) 1.591 2.591 ( -0.351 0.000 1.557) 1.596 2.598 ( 2.410 0.000 1.707) 2.954 2.651 ( -0.602 0.000 2.031) 2.118 2.664 ( -1.290 0.000 -3.842) 4.053 2.678 ( -2.410 0.000 0.506) 2.463 2.723 ( -0.892 0.000 2.389) 2.550 2.736 ( -0.433 0.000 0.706) 0.828 2.752 ( 1.694 0.000 -2.527) 3.042 2.776 ( -1.837 0.000 1.467) 2.351 2.795 ( -0.678 0.000 0.448) 0.813 2.806 ( 4.916 0.000 2.358) 5.453 2.866 ( 0.530 0.000 -0.863) 1.013 2.917 ( 1.039 0.000 -1.364) 1.715 2.933 ( -0.919 0.000 -1.574) 1.822 2.935 ( -0.733 0.000 1.479) 1.651 2.986 ( 2.824 0.000 -0.824) 2.942 2.996 ( 0.382 0.000 -2.988) 3.012 3.017 ( -2.116 0.000 -1.593) 2.649 3.084 ( -1.312 0.000 2.550) 2.867 3.109 ( 0.557 0.000 1.818) 1.901 3.124 ( -0.152 0.000 0.051) 0.161 3.148 ( -0.554 0.000 0.498) 0.745 3.169 ( -2.291 0.000 2.188) 3.168 3.196 ( -0.057 0.000 -2.554) 2.554 3.201 ( 1.959 0.000 -3.118) 3.682 3.211 ( 0.169 0.000 -0.565) 0.590 3.233 ( 0.653 0.000 -0.458) 0.798 3.269 ( -3.039 0.000 0.425) 3.069 3.339 ( 1.030 0.000 1.424) 1.758 3.363 ( -0.576 0.000 -2.384) 2.452 3.392 ( -2.166 0.000 -2.095) 3.013 3.400 ( 1.441 0.000 3.098) 3.417 3.448 ( -0.378 0.000 0.940) 1.013 3.465 ( 0.860 0.000 0.556) 1.024 3.468 ( -1.500 0.000 0.421) 1.558 3.471 ( 0.555 0.000 -0.013) 0.555 3.485 ( 0.051 0.000 1.677) 1.678 3.498 ( 1.085 0.000 1.361) 1.741 3.517 ( -0.113 0.000 0.463) 0.476 3.544 ( 0.543 0.000 -2.204) 2.269 3.570 ( 0.766 0.000 -0.488) 0.908 3.580 ( -0.499 0.000 -1.177) 1.278 3.595 ( -1.466 0.000 -1.205) 1.898 3.611 ( 0.651 0.000 0.711) 0.964 3.617 ( 0.863 0.000 0.011) 0.863 3.625 ( -0.741 0.000 0.110) 0.749 3.679 ( -0.227 0.000 -2.041) 2.054 ======================= Grid point 36 (14/40) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 4.686 0.000 3.849) 6.064 0.327 ( 0.917 0.000 0.569) 1.079 0.402 ( -5.779 0.000 -0.673) 5.818 0.404 ( -1.492 0.000 12.981) 13.066 0.457 ( -2.289 0.000 -5.136) 5.623 0.498 ( -7.376 0.000 10.634) 12.942 0.626 ( 10.224 0.000 8.218) 13.118 0.639 ( 1.259 0.000 2.920) 3.180 0.696 ( -3.269 0.000 0.304) 3.283 0.703 ( -0.075 0.000 3.275) 3.276 0.870 ( -6.703 0.000 -3.341) 7.489 0.907 ( 0.714 0.000 -0.731) 1.022 0.975 ( 2.753 0.000 -6.723) 7.265 0.975 ( -0.331 0.000 -0.300) 0.447 1.006 ( 0.206 0.000 -0.023) 0.208 1.068 ( 2.955 0.000 -6.399) 7.048 1.198 ( -1.362 0.000 0.896) 1.631 1.202 ( 0.259 0.000 0.896) 0.933 1.269 ( -0.598 0.000 2.171) 2.252 1.322 ( -1.701 0.000 1.246) 2.108 1.355 ( 0.008 0.000 1.996) 1.996 1.377 ( 1.288 0.000 -2.264) 2.605 1.381 ( 1.838 0.000 -2.421) 3.040 1.396 ( -0.551 0.000 0.482) 0.732 1.426 ( -1.313 0.000 1.317) 1.860 1.469 ( 0.642 0.000 1.387) 1.528 1.478 ( 1.544 0.000 -2.915) 3.299 1.497 ( -1.370 0.000 -0.690) 1.534 1.509 ( 0.788 0.000 -2.560) 2.679 1.530 ( 0.049 0.000 -0.655) 0.657 1.572 ( -0.445 0.000 -0.863) 0.970 1.575 ( 1.122 0.000 -1.295) 1.714 1.740 ( -0.275 0.000 1.741) 1.763 1.824 ( -1.671 0.000 -3.896) 4.240 1.829 ( 0.701 0.000 -5.358) 5.404 1.892 ( 4.678 0.000 3.302) 5.726 2.082 ( 2.770 0.000 3.011) 4.091 2.134 ( 0.072 0.000 -4.042) 4.043 2.138 ( -2.508 0.000 -0.237) 2.519 2.241 ( 2.588 0.000 -1.762) 3.130 2.264 ( -0.755 0.000 -0.280) 0.805 2.308 ( -3.186 0.000 -1.026) 3.347 2.396 ( 1.354 0.000 1.566) 2.070 2.406 ( 2.714 0.000 -0.714) 2.806 2.446 ( -1.358 0.000 0.066) 1.360 2.493 ( 1.943 0.000 -0.444) 1.993 2.526 ( 0.032 0.000 0.439) 0.440 2.545 ( -0.691 0.000 -0.546) 0.881 2.587 ( 0.079 0.000 -0.260) 0.271 2.595 ( -1.169 0.000 2.054) 2.363 2.620 ( 0.936 0.000 -0.847) 1.262 2.629 ( -0.923 0.000 1.985) 2.189 2.649 ( -1.611 0.000 1.476) 2.184 2.676 ( 2.981 0.000 -2.112) 3.653 2.701 ( -2.014 0.000 0.284) 2.034 2.725 ( -0.621 0.000 1.646) 1.759 2.766 ( 1.025 0.000 -0.517) 1.148 2.774 ( -0.970 0.000 2.738) 2.905 2.782 ( -0.437 0.000 1.239) 1.314 2.827 ( -3.121 0.000 -3.000) 4.329 2.882 ( -3.261 0.000 -0.988) 3.408 2.906 ( 0.126 0.000 -4.638) 4.640 2.916 ( 4.107 0.000 2.736) 4.935 2.944 ( 1.122 0.000 0.231) 1.145 2.970 ( 1.049 0.000 -1.144) 1.552 3.001 ( 1.955 0.000 -0.705) 2.078 3.038 ( 1.266 0.000 1.895) 2.279 3.064 ( -2.103 0.000 2.598) 3.342 3.089 ( -2.601 0.000 -3.282) 4.188 3.111 ( -2.384 0.000 -0.861) 2.535 3.135 ( -0.550 0.000 -1.721) 1.807 3.159 ( -1.512 0.000 3.222) 3.559 3.199 ( 3.649 0.000 -0.061) 3.650 3.212 ( 1.423 0.000 -0.332) 1.461 3.216 ( 0.232 0.000 0.399) 0.462 3.248 ( -1.103 0.000 -1.238) 1.658 3.284 ( 3.081 0.000 2.114) 3.737 3.337 ( -0.588 0.000 -1.124) 1.268 3.361 ( 2.151 0.000 -0.344) 2.178 3.377 ( 1.221 0.000 1.489) 1.925 3.409 ( -2.175 0.000 1.457) 2.618 3.418 ( -2.851 0.000 0.607) 2.915 3.459 ( -0.159 0.000 0.701) 0.719 3.472 ( -1.141 0.000 -1.309) 1.737 3.481 ( 0.450 0.000 -0.142) 0.472 3.506 ( -0.602 0.000 0.397) 0.721 3.518 ( 0.107 0.000 -1.069) 1.075 3.519 ( 1.207 0.000 1.367) 1.824 3.546 ( 0.928 0.000 -0.817) 1.236 3.560 ( -0.255 0.000 -0.603) 0.655 3.572 ( -0.863 0.000 -0.214) 0.889 3.572 ( 0.153 0.000 -0.481) 0.504 3.609 ( 0.147 0.000 -0.517) 0.538 3.634 ( 0.220 0.000 -0.631) 0.669 3.638 ( 0.648 0.000 1.042) 1.227 3.659 ( 0.581 0.000 -1.702) 1.799 ======================= Grid point 37 (15/40) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( -6.630 0.000 0.945) 6.697 0.339 ( -0.351 0.000 1.817) 1.850 0.382 ( 3.891 0.000 4.347) 5.834 0.418 ( -7.456 0.000 10.209) 12.642 0.473 ( 8.205 0.000 -1.356) 8.316 0.488 ( -3.837 0.000 12.066) 12.661 0.625 ( -4.113 0.000 -4.148) 5.842 0.651 ( -9.874 0.000 -1.369) 9.969 0.709 ( 1.805 0.000 4.520) 4.867 0.714 ( -3.640 0.000 5.406) 6.517 0.848 ( 7.100 0.000 2.072) 7.396 0.890 ( 0.007 0.000 -3.540) 3.540 0.971 ( 0.134 0.000 0.342) 0.368 0.979 ( 1.704 0.000 -5.420) 5.682 0.994 ( 0.688 0.000 -2.008) 2.123 1.072 ( 2.533 0.000 -5.690) 6.229 1.183 ( -0.921 0.000 0.630) 1.116 1.200 ( -0.992 0.000 0.389) 1.066 1.285 ( 0.171 0.000 2.771) 2.776 1.304 ( -0.931 0.000 0.356) 0.997 1.353 ( -1.796 0.000 1.895) 2.611 1.375 ( 1.005 0.000 -2.380) 2.584 1.402 ( 0.328 0.000 0.873) 0.933 1.412 ( 2.682 0.000 -1.778) 3.218 1.418 ( -0.033 0.000 1.237) 1.238 1.455 ( -0.876 0.000 -2.324) 2.484 1.476 ( -1.183 0.000 0.953) 1.519 1.484 ( 0.943 0.000 -1.959) 2.174 1.509 ( 1.195 0.000 -2.342) 2.629 1.536 ( 0.719 0.000 0.119) 0.729 1.563 ( 0.276 0.000 -0.598) 0.659 1.584 ( 0.781 0.000 -1.245) 1.469 1.712 ( -1.177 0.000 -1.285) 1.743 1.786 ( -0.163 0.000 -6.066) 6.069 1.887 ( 7.189 0.000 3.556) 8.020 1.961 ( -0.529 0.000 1.757) 1.835 2.056 ( -4.434 0.000 -1.396) 4.649 2.111 ( 0.587 0.000 -4.020) 4.062 2.122 ( 0.186 0.000 0.370) 0.414 2.240 ( 0.543 0.000 -2.432) 2.492 2.284 ( 1.744 0.000 1.067) 2.044 2.289 ( 0.917 0.000 -0.468) 1.030 2.402 ( -1.290 0.000 1.072) 1.677 2.425 ( -1.303 0.000 1.443) 1.944 2.469 ( 3.251 0.000 0.273) 3.263 2.520 ( 1.033 0.000 -1.117) 1.521 2.528 ( 0.320 0.000 0.070) 0.328 2.542 ( -3.458 0.000 -1.969) 3.979 2.543 ( 0.387 0.000 -0.872) 0.954 2.585 ( -2.185 0.000 -2.148) 3.064 2.589 ( -1.085 0.000 3.089) 3.274 2.622 ( -1.898 0.000 1.155) 2.222 2.653 ( 0.977 0.000 2.431) 2.620 2.682 ( -0.828 0.000 0.394) 0.917 2.715 ( 2.001 0.000 -2.142) 2.931 2.725 ( -0.857 0.000 1.404) 1.645 2.740 ( -0.351 0.000 -2.407) 2.432 2.777 ( -0.862 0.000 1.939) 2.122 2.786 ( 1.797 0.000 -2.776) 3.307 2.825 ( -1.406 0.000 2.921) 3.242 2.853 ( 2.201 0.000 0.240) 2.214 2.910 ( 3.446 0.000 -1.367) 3.707 2.912 ( -3.239 0.000 -1.419) 3.536 2.988 ( -0.273 0.000 1.203) 1.233 2.991 ( 0.865 0.000 0.529) 1.014 3.010 ( 0.413 0.000 -0.979) 1.063 3.046 ( -1.217 0.000 1.592) 2.005 3.066 ( 1.768 0.000 -2.190) 2.814 3.076 ( 1.040 0.000 2.061) 2.308 3.081 ( 0.068 0.000 -0.593) 0.596 3.121 ( 0.553 0.000 -1.603) 1.695 3.156 ( -1.321 0.000 2.125) 2.502 3.161 ( -2.252 0.000 -2.604) 3.443 3.210 ( 0.624 0.000 -1.112) 1.275 3.247 ( 1.396 0.000 3.787) 4.036 3.312 ( 3.761 0.000 2.659) 4.606 3.330 ( -0.843 0.000 0.156) 0.858 3.332 ( -2.377 0.000 0.746) 2.491 3.361 ( -0.376 0.000 1.144) 1.204 3.384 ( -1.910 0.000 -0.048) 1.911 3.408 ( 0.458 0.000 -0.844) 0.961 3.411 ( 0.672 0.000 1.861) 1.978 3.437 ( 1.571 0.000 -1.340) 2.065 3.459 ( -0.509 0.000 0.836) 0.978 3.468 ( -1.025 0.000 -1.125) 1.522 3.494 ( -0.597 0.000 -0.324) 0.679 3.497 ( -0.437 0.000 -2.156) 2.200 3.523 ( -1.290 0.000 -0.054) 1.291 3.551 ( 0.995 0.000 -1.011) 1.419 3.565 ( 0.273 0.000 -0.690) 0.742 3.567 ( 0.461 0.000 0.486) 0.669 3.590 ( 1.094 0.000 0.952) 1.450 3.609 ( 0.049 0.000 -0.486) 0.488 3.616 ( 0.005 0.000 -2.036) 2.036 3.646 ( -0.508 0.000 0.736) 0.894 3.676 ( 1.270 0.000 -0.318) 1.309 ======================= Grid point 38 (16/40) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.187 ( -7.141 0.000 4.336) 8.354 0.234 ( -15.516 0.000 -3.759) 15.965 0.371 ( -4.122 0.000 7.351) 8.428 0.408 ( -5.673 0.000 7.444) 9.359 0.444 ( 0.759 0.000 2.817) 2.918 0.544 ( -2.730 0.000 8.019) 8.471 0.587 ( -4.394 0.000 4.140) 6.038 0.665 ( 8.361 0.000 2.591) 8.753 0.690 ( -1.817 0.000 2.285) 2.919 0.745 ( -0.903 0.000 0.745) 1.171 0.881 ( 0.962 0.000 -3.497) 3.627 0.936 ( 3.015 0.000 -0.807) 3.121 0.947 ( 0.114 0.000 -2.252) 2.255 0.980 ( -0.131 0.000 1.001) 1.009 1.007 ( 2.666 0.000 -5.003) 5.669 1.068 ( 2.331 0.000 -5.768) 6.221 1.186 ( -0.839 0.000 0.820) 1.173 1.188 ( 1.064 0.000 1.018) 1.472 1.285 ( -1.392 0.000 0.486) 1.474 1.313 ( 0.510 0.000 2.093) 2.154 1.342 ( -0.467 0.000 1.059) 1.157 1.373 ( 0.605 0.000 -2.189) 2.271 1.412 ( -1.007 0.000 -0.759) 1.261 1.415 ( -0.144 0.000 1.406) 1.413 1.430 ( -0.118 0.000 1.170) 1.176 1.457 ( -1.728 0.000 1.521) 2.302 1.458 ( 2.864 0.000 -3.306) 4.374 1.490 ( 1.017 0.000 -1.829) 2.093 1.511 ( 1.198 0.000 -1.581) 1.984 1.556 ( 1.061 0.000 0.287) 1.099 1.569 ( 1.099 0.000 -1.285) 1.691 1.577 ( -0.238 0.000 -1.945) 1.960 1.697 ( -0.162 0.000 0.357) 0.392 1.749 ( 1.221 0.000 -4.214) 4.387 1.877 ( -4.627 0.000 -3.020) 5.525 2.023 ( -1.030 0.000 0.935) 1.391 2.024 ( 2.234 0.000 -1.816) 2.879 2.123 ( 4.038 0.000 1.392) 4.271 2.124 ( 0.025 0.000 1.426) 1.427 2.212 ( -1.409 0.000 -3.802) 4.055 2.306 ( 0.517 0.000 -0.426) 0.670 2.317 ( 2.354 0.000 -1.207) 2.646 2.392 ( -1.506 0.000 1.158) 1.900 2.433 ( 1.642 0.000 3.102) 3.510 2.458 ( -1.472 0.000 -1.887) 2.393 2.491 ( -0.986 0.000 -1.141) 1.508 2.519 ( -1.610 0.000 0.266) 1.632 2.524 ( -1.677 0.000 -1.128) 2.021 2.552 ( 1.618 0.000 0.615) 1.731 2.559 ( 1.617 0.000 1.213) 2.021 2.606 ( -0.711 0.000 1.133) 1.337 2.628 ( 1.247 0.000 3.165) 3.402 2.683 ( 1.148 0.000 1.192) 1.655 2.696 ( -0.413 0.000 1.107) 1.182 2.703 ( 0.344 0.000 -1.586) 1.623 2.723 ( -0.309 0.000 1.561) 1.591 2.739 ( 1.935 0.000 -2.782) 3.389 2.766 ( -0.837 0.000 -0.274) 0.880 2.797 ( 0.323 0.000 -0.839) 0.899 2.831 ( -4.499 0.000 -0.100) 4.501 2.850 ( 0.965 0.000 1.213) 1.550 2.874 ( 3.040 0.000 -1.208) 3.271 2.943 ( -0.620 0.000 0.697) 0.933 2.955 ( -0.391 0.000 -1.916) 1.956 3.002 ( -3.109 0.000 -1.837) 3.611 3.008 ( -0.614 0.000 -0.279) 0.674 3.047 ( 1.852 0.000 0.280) 1.873 3.078 ( 2.424 0.000 0.632) 2.505 3.082 ( -0.805 0.000 -0.095) 0.811 3.110 ( 2.087 0.000 -1.294) 2.456 3.133 ( 1.946 0.000 2.018) 2.803 3.150 ( 0.018 0.000 2.113) 2.113 3.166 ( 0.037 0.000 0.626) 0.627 3.207 ( 0.626 0.000 -2.748) 2.818 3.267 ( -4.011 0.000 0.250) 4.019 3.292 ( -2.638 0.000 -1.462) 3.016 3.316 ( 0.288 0.000 3.313) 3.325 3.321 ( -2.098 0.000 2.363) 3.160 3.368 ( -1.128 0.000 -1.657) 2.004 3.370 ( 1.068 0.000 0.598) 1.224 3.413 ( 1.266 0.000 -0.738) 1.465 3.432 ( 0.922 0.000 1.017) 1.372 3.455 ( 0.806 0.000 -1.489) 1.693 3.461 ( 0.381 0.000 -0.407) 0.557 3.468 ( 0.469 0.000 1.499) 1.571 3.480 ( 0.289 0.000 0.092) 0.303 3.488 ( -0.877 0.000 1.018) 1.344 3.507 ( 0.084 0.000 0.083) 0.118 3.555 ( 0.108 0.000 -2.049) 2.052 3.571 ( -0.070 0.000 -0.527) 0.532 3.574 ( 1.970 0.000 -0.641) 2.072 3.604 ( -0.155 0.000 -0.157) 0.221 3.608 ( 0.371 0.000 -0.559) 0.671 3.615 ( 0.950 0.000 -0.443) 1.048 3.638 ( -0.920 0.000 0.610) 1.104 3.688 ( 0.602 0.000 -1.037) 1.199 ======================= Grid point 39 (17/40) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( 2.344 7.632 5.544) 9.720 0.301 ( 2.333 6.874 8.420) 11.117 0.446 ( -1.499 5.877 0.840) 6.123 0.480 ( 0.662 7.242 3.151) 7.926 0.527 ( -2.951 4.433 4.852) 7.204 0.573 ( -0.820 4.949 1.591) 5.263 0.640 ( -0.541 5.198 6.575) 8.398 0.659 ( -5.511 4.092 -0.504) 6.883 0.716 ( -0.286 2.876 0.582) 2.948 0.797 ( -2.429 0.311 -0.028) 2.449 0.879 ( 1.808 2.341 -1.200) 3.192 0.914 ( 0.087 -2.640 -1.678) 3.130 0.956 ( 0.459 -1.807 -4.101) 4.505 0.964 ( 1.532 -0.484 0.886) 1.835 1.015 ( 1.794 -2.146 -4.890) 5.633 1.039 ( 0.257 1.542 -1.143) 1.937 1.150 ( -0.271 -3.875 1.467) 4.152 1.196 ( 0.303 -3.055 0.036) 3.070 1.226 ( -0.877 -3.501 0.311) 3.622 1.245 ( -0.012 -5.473 0.179) 5.476 1.280 ( -1.339 -5.164 0.602) 5.369 1.336 ( 1.653 0.350 -0.199) 1.701 1.401 ( -0.308 -0.213 0.546) 0.662 1.443 ( 0.368 0.361 -2.074) 2.137 1.486 ( 1.309 5.208 0.029) 5.370 1.489 ( 0.126 4.073 0.531) 4.110 1.525 ( -0.266 3.781 -0.000) 3.791 1.563 ( 0.405 4.293 -0.602) 4.354 1.570 ( -0.456 5.133 0.789) 5.213 1.605 ( -0.768 4.954 -1.658) 5.280 1.621 ( 0.191 4.446 -0.943) 4.549 1.658 ( 1.112 5.960 -1.708) 6.299 1.733 ( -0.117 2.038 1.622) 2.607 1.809 ( 3.927 1.454 -0.575) 4.227 1.836 ( 1.032 -0.045 -2.270) 2.494 1.935 ( -4.605 -0.622 -3.603) 5.880 2.030 ( 0.576 0.332 1.725) 1.848 2.080 ( 0.295 -2.752 -0.049) 2.768 2.161 ( 3.707 -1.687 1.440) 4.320 2.175 ( 0.546 -0.687 1.726) 1.936 2.284 ( -0.424 -1.153 -0.612) 1.372 2.338 ( 0.741 0.355 -2.511) 2.642 2.366 ( -1.420 -0.019 -0.179) 1.431 2.430 ( -1.070 0.708 -2.009) 2.384 2.462 ( -1.314 -0.001 -1.019) 1.663 2.498 ( -0.422 1.781 -1.415) 2.314 2.523 ( 1.888 1.487 1.466) 2.815 2.542 ( 0.822 0.707 1.507) 1.857 2.561 ( -0.934 -1.045 0.315) 1.436 2.588 ( 1.214 -0.761 1.297) 1.933 2.605 ( -0.036 1.064 1.309) 1.687 2.634 ( -0.369 0.299 0.744) 0.882 2.673 ( -0.952 -0.176 -0.482) 1.082 2.681 ( -1.320 0.008 -1.505) 2.002 2.708 ( -0.259 -1.887 1.647) 2.518 2.733 ( 0.527 0.129 2.105) 2.174 2.747 ( -0.302 -1.054 1.774) 2.086 2.762 ( -0.055 1.408 1.078) 1.774 2.788 ( 0.907 -0.395 -0.888) 1.329 2.845 ( 1.811 1.737 1.181) 2.773 2.887 ( 0.711 0.375 -0.868) 1.183 2.909 ( -0.470 -0.506 -1.811) 1.938 2.921 ( -1.051 0.201 -1.666) 1.980 2.942 ( 1.636 -0.230 0.114) 1.656 2.982 ( -0.169 1.901 -0.700) 2.033 3.010 ( -1.822 0.149 -1.655) 2.466 3.027 ( 0.572 1.215 -0.608) 1.474 3.094 ( -2.919 -0.571 -0.408) 3.002 3.110 ( 0.243 -0.876 -0.244) 0.941 3.118 ( 2.322 0.831 -0.019) 2.466 3.127 ( 0.448 1.195 1.561) 2.016 3.164 ( -0.147 -2.376 -1.540) 2.835 3.186 ( -1.224 0.468 0.477) 1.394 3.207 ( 0.192 0.204 1.364) 1.392 3.224 ( 2.407 0.163 0.839) 2.554 3.239 ( -2.109 0.593 -1.192) 2.494 3.274 ( -1.118 0.701 -0.653) 1.473 3.302 ( 0.462 -2.983 -0.976) 3.173 3.335 ( -1.488 -1.462 -0.225) 2.098 3.387 ( -1.830 -0.866 -2.132) 2.940 3.398 ( 1.359 -0.964 2.137) 2.710 3.437 ( 0.370 -1.297 0.151) 1.358 3.443 ( 0.328 -2.433 0.624) 2.533 3.454 ( -0.549 -2.000 1.068) 2.333 3.474 ( 1.020 -0.078 0.893) 1.358 3.477 ( 0.585 0.209 0.987) 1.166 3.492 ( 0.278 -0.838 1.243) 1.525 3.512 ( -0.260 -0.240 0.625) 0.718 3.546 ( 0.497 -0.368 -1.087) 1.250 3.556 ( -0.003 -0.792 -0.541) 0.959 3.579 ( 0.151 -0.837 -0.306) 0.904 3.588 ( -0.409 -0.400 -0.779) 0.966 3.604 ( 0.181 -0.033 -0.217) 0.285 3.614 ( 0.175 -0.865 -0.534) 1.032 3.618 ( 0.183 -0.354 0.320) 0.511 3.677 ( -0.105 -0.296 -1.683) 1.712 ======================= Grid point 40 (18/40) ======================= q-point: ( 0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 1.241 4.781 6.366) 8.057 0.398 ( -0.939 5.507 0.322) 5.595 0.424 ( 0.382 3.798 2.503) 4.564 0.481 ( -0.950 7.057 -0.049) 7.121 0.538 ( -0.874 5.922 2.216) 6.384 0.567 ( -4.887 6.027 3.991) 8.725 0.641 ( 6.365 1.733 4.401) 7.931 0.678 ( -0.757 3.224 2.142) 3.944 0.722 ( -0.045 2.531 3.991) 4.726 0.735 ( -2.345 3.889 1.743) 4.865 0.850 ( -5.364 -1.336 -2.389) 6.022 0.906 ( 0.396 0.042 -1.138) 1.205 0.937 ( 1.293 -1.044 -3.322) 3.715 0.984 ( 0.899 -0.984 -1.661) 2.129 1.019 ( 2.381 -2.856 -3.555) 5.145 1.036 ( 0.364 2.423 -1.016) 2.652 1.154 ( -0.711 -4.645 1.193) 4.848 1.189 ( -0.842 -2.394 0.739) 2.643 1.227 ( 0.076 -4.850 0.365) 4.864 1.250 ( 0.392 -2.687 0.716) 2.808 1.274 ( 0.403 -5.784 0.005) 5.798 1.359 ( 0.944 0.138 -1.050) 1.418 1.398 ( -0.575 0.463 0.647) 0.982 1.437 ( 0.811 0.725 -1.645) 1.972 1.478 ( -0.511 4.694 -0.544) 4.753 1.510 ( -0.075 4.399 0.277) 4.408 1.519 ( -0.111 3.151 0.057) 3.153 1.558 ( -0.209 4.518 -1.425) 4.742 1.573 ( 0.487 5.172 0.360) 5.207 1.583 ( -0.575 5.244 0.191) 5.279 1.615 ( 0.115 3.985 -1.094) 4.135 1.646 ( -0.554 5.136 -1.072) 5.276 1.763 ( 1.029 2.023 1.622) 2.790 1.811 ( -1.237 -0.438 -3.768) 3.990 1.837 ( -0.350 0.604 -3.976) 4.037 1.897 ( 3.326 0.201 2.681) 4.277 2.078 ( 1.831 -1.104 1.184) 2.444 2.095 ( 1.504 -1.331 -1.175) 2.326 2.158 ( -2.183 -0.138 -1.874) 2.881 2.233 ( 2.333 -0.736 -0.936) 2.619 2.255 ( -1.688 -0.386 0.296) 1.757 2.303 ( -0.593 0.820 -1.704) 1.982 2.367 ( 0.563 -1.691 1.545) 2.359 2.430 ( 2.351 1.100 -1.163) 2.844 2.458 ( -0.079 0.502 0.349) 0.617 2.490 ( 0.561 -0.018 -0.797) 0.975 2.528 ( -0.583 -0.706 0.289) 0.960 2.550 ( -0.021 1.562 0.269) 1.585 2.586 ( -1.397 -0.694 -0.298) 1.588 2.600 ( -1.421 0.176 0.622) 1.561 2.611 ( 1.922 -1.006 2.003) 2.952 2.627 ( 0.873 1.260 0.174) 1.543 2.642 ( -1.093 -0.898 0.791) 1.621 2.678 ( 0.221 -0.976 -0.981) 1.401 2.698 ( -2.238 -0.253 0.291) 2.271 2.729 ( -0.559 1.098 -0.355) 1.282 2.755 ( 0.957 2.052 3.207) 3.926 2.777 ( 0.106 -0.932 1.710) 1.951 2.817 ( 1.368 1.967 -0.768) 2.516 2.845 ( -3.213 0.880 -3.247) 4.652 2.867 ( -0.284 0.660 -0.073) 0.722 2.885 ( -2.811 -1.494 -0.265) 3.194 2.931 ( 3.030 -0.785 -1.272) 3.379 2.949 ( 2.205 -0.174 0.251) 2.226 2.983 ( 1.162 0.815 -0.966) 1.716 3.021 ( 1.450 1.777 0.815) 2.434 3.035 ( -1.589 -1.321 0.729) 2.191 3.053 ( 1.167 1.345 0.977) 2.031 3.087 ( -1.967 -0.120 -1.498) 2.476 3.108 ( -0.692 0.374 -1.479) 1.675 3.129 ( -1.705 0.957 0.782) 2.106 3.168 ( -1.401 -0.376 1.504) 2.090 3.184 ( 0.423 -0.013 -1.605) 1.660 3.208 ( 0.791 -0.833 0.177) 1.162 3.228 ( -0.548 -0.521 -0.682) 1.019 3.253 ( 1.717 2.336 0.890) 3.033 3.287 ( 2.972 -0.821 0.834) 3.194 3.319 ( 0.102 -1.697 0.198) 1.711 3.330 ( 1.182 -2.450 -0.504) 2.766 3.358 ( 0.257 -1.905 1.251) 2.293 3.402 ( -2.842 -1.159 0.132) 3.072 3.416 ( -0.931 -0.533 0.390) 1.142 3.439 ( -0.443 -0.894 0.040) 0.999 3.459 ( 0.106 -2.224 0.202) 2.236 3.480 ( -1.182 0.183 -0.042) 1.197 3.497 ( -0.207 -0.452 -0.034) 0.498 3.507 ( 0.993 -1.129 0.925) 1.765 3.525 ( 0.491 0.338 -0.242) 0.643 3.549 ( 0.345 -0.896 0.010) 0.960 3.556 ( 0.630 -0.496 -0.285) 0.852 3.565 ( -0.396 -0.282 -0.870) 0.997 3.571 ( -0.651 -0.189 -0.459) 0.818 3.601 ( 0.164 -0.575 -0.877) 1.061 3.623 ( 0.024 -1.092 -0.409) 1.167 3.631 ( 0.729 -0.770 0.849) 1.359 3.663 ( 0.445 0.185 -1.452) 1.530 ======================= Grid point 41 (19/40) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( -4.370 5.095 2.880) 7.304 0.384 ( -0.676 5.181 5.063) 7.276 0.456 ( 1.323 3.519 0.724) 3.829 0.499 ( -6.365 5.878 4.199) 9.628 0.509 ( 5.995 6.613 -0.550) 8.943 0.569 ( -0.201 6.312 6.307) 8.925 0.653 ( -7.131 1.989 -3.223) 8.074 0.666 ( -2.282 2.688 -0.103) 3.527 0.733 ( -1.818 1.548 3.732) 4.431 0.750 ( -1.274 4.410 4.444) 6.389 0.817 ( 5.656 -1.861 1.430) 6.123 0.887 ( 0.263 -0.183 -3.445) 3.460 0.952 ( 1.686 -0.251 -0.855) 1.907 0.977 ( -0.044 -0.336 -2.125) 2.152 1.024 ( 1.635 -1.821 -4.332) 4.975 1.044 ( 1.131 2.007 -0.724) 2.415 1.142 ( -1.229 -3.913 1.091) 4.244 1.186 ( -0.504 -2.712 0.996) 2.932 1.231 ( -0.025 -5.030 0.975) 5.124 1.263 ( -0.043 -1.977 0.867) 2.159 1.288 ( 0.807 -7.351 0.242) 7.399 1.338 ( -1.215 0.661 -2.543) 2.894 1.395 ( -0.083 0.587 0.306) 0.668 1.444 ( 1.055 -0.514 -1.786) 2.136 1.472 ( 0.403 4.228 -0.491) 4.275 1.503 ( 0.019 4.409 -0.661) 4.459 1.511 ( -0.989 5.066 0.203) 5.165 1.548 ( 0.313 4.759 -0.508) 4.796 1.580 ( 0.031 4.598 -0.454) 4.620 1.590 ( 0.579 4.786 1.094) 4.944 1.615 ( 0.939 3.715 -0.983) 3.956 1.639 ( 0.419 5.004 -0.762) 5.078 1.743 ( -0.904 2.911 -1.113) 3.245 1.798 ( 0.020 1.120 -4.806) 4.935 1.862 ( 4.657 -1.528 2.738) 5.615 1.942 ( -0.713 -1.739 1.179) 2.219 2.062 ( -3.283 -0.012 -1.405) 3.571 2.099 ( 0.532 -0.958 -2.817) 3.022 2.114 ( -0.155 -0.017 -0.655) 0.673 2.219 ( 0.003 -1.449 -2.101) 2.553 2.284 ( 1.961 0.252 0.691) 2.095 2.302 ( 1.069 1.159 -1.040) 1.888 2.385 ( -0.374 -0.948 2.375) 2.585 2.450 ( -1.254 1.375 0.405) 1.904 2.474 ( 2.367 0.292 -0.152) 2.390 2.492 ( -0.192 -1.789 -0.830) 1.982 2.529 ( 0.800 0.064 0.401) 0.897 2.535 ( -0.845 -1.510 0.131) 1.736 2.568 ( -0.647 1.938 -0.000) 2.043 2.578 ( -1.231 0.328 -1.194) 1.746 2.613 ( -1.560 1.517 0.846) 2.335 2.627 ( -0.871 -0.032 1.187) 1.473 2.651 ( 0.249 -0.614 1.954) 2.063 2.677 ( -0.669 0.454 -0.536) 0.970 2.692 ( 1.736 -1.665 -0.407) 2.439 2.727 ( 0.379 0.228 -0.949) 1.047 2.741 ( -0.799 -0.643 -1.342) 1.689 2.775 ( -2.327 1.708 -0.814) 2.999 2.800 ( -0.439 1.064 -0.260) 1.180 2.836 ( 1.024 0.664 1.166) 1.688 2.870 ( -0.051 0.432 0.166) 0.465 2.878 ( 0.987 -0.599 2.284) 2.559 2.947 ( 1.345 1.747 -1.685) 2.775 2.980 ( 0.160 -1.231 -1.616) 2.038 2.994 ( 0.851 0.920 1.258) 1.775 3.033 ( -0.162 0.367 -0.116) 0.417 3.045 ( 0.328 -0.646 -0.072) 0.728 3.064 ( 0.116 0.791 -0.816) 1.143 3.072 ( -0.641 0.913 1.832) 2.145 3.106 ( 2.627 -0.076 -0.447) 2.666 3.115 ( -0.118 2.003 0.395) 2.045 3.150 ( -1.518 -0.694 0.728) 1.821 3.172 ( -1.149 1.076 -0.707) 1.726 3.189 ( 0.316 -0.233 -2.173) 2.208 3.240 ( 1.414 -1.289 2.040) 2.796 3.298 ( -1.121 -2.590 0.515) 2.868 3.320 ( 1.991 0.213 1.742) 2.654 3.334 ( -1.348 -0.328 1.004) 1.712 3.340 ( -0.344 -2.528 0.370) 2.578 3.359 ( -0.634 -1.186 0.949) 1.646 3.390 ( 1.115 -1.876 0.968) 2.387 3.417 ( 1.408 -1.610 -1.188) 2.447 3.430 ( -0.316 -1.142 0.387) 1.247 3.436 ( -1.897 0.491 -0.131) 1.964 3.456 ( -0.161 -1.414 -1.587) 2.132 3.490 ( -0.450 -0.012 0.061) 0.455 3.501 ( -0.657 0.189 -1.841) 1.964 3.515 ( -1.299 -0.841 -0.053) 1.548 3.550 ( 0.238 -0.895 -0.252) 0.960 3.565 ( 0.906 0.181 -0.284) 0.967 3.571 ( 0.685 0.154 0.123) 0.713 3.582 ( 0.507 -0.886 0.911) 1.368 3.594 ( -0.023 -1.106 -1.080) 1.546 3.611 ( 0.079 -0.767 -0.928) 1.206 3.641 ( -0.392 -0.504 0.514) 0.819 3.672 ( 1.098 -0.365 -0.672) 1.338 ======================= Grid point 42 (20/40) ======================= q-point: (-0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( -5.960 7.207 3.222) 9.892 0.309 ( -10.296 5.999 1.325) 11.990 0.434 ( 0.179 4.782 2.417) 5.361 0.477 ( -1.344 8.616 1.683) 8.881 0.541 ( -3.630 6.233 4.456) 8.479 0.601 ( -0.600 4.155 4.325) 6.027 0.612 ( -4.194 4.574 3.155) 6.962 0.671 ( 6.390 0.780 2.757) 7.003 0.720 ( -0.884 3.377 1.116) 3.665 0.772 ( -0.903 2.168 1.458) 2.764 0.884 ( 2.961 -0.787 -2.430) 3.910 0.906 ( 3.016 -1.004 -1.247) 3.415 0.940 ( -2.099 0.446 0.596) 2.227 0.971 ( 1.168 -0.992 -2.824) 3.213 1.019 ( 2.167 -2.058 -5.384) 6.158 1.049 ( -0.086 1.968 -0.929) 2.177 1.141 ( -0.110 -3.354 1.643) 3.736 1.185 ( 0.005 -2.522 0.637) 2.602 1.238 ( -0.197 -4.831 0.871) 4.913 1.256 ( -1.487 -4.223 0.154) 4.480 1.289 ( -0.030 -5.570 0.255) 5.576 1.321 ( 0.459 -0.282 -0.717) 0.897 1.399 ( 0.149 -0.125 0.367) 0.415 1.447 ( 1.116 -0.572 -2.048) 2.402 1.471 ( 0.112 3.743 -0.890) 3.849 1.492 ( -0.691 5.443 0.164) 5.489 1.516 ( 1.100 4.897 0.245) 5.025 1.559 ( 0.591 4.886 0.384) 4.937 1.571 ( -0.299 4.218 -0.666) 4.281 1.614 ( 0.904 4.851 0.667) 4.979 1.624 ( 0.731 4.476 -1.736) 4.856 1.642 ( 1.028 5.152 -1.234) 5.397 1.728 ( -0.159 2.901 0.160) 2.910 1.776 ( 1.446 1.953 -3.218) 4.032 1.877 ( -3.629 -0.090 -2.576) 4.451 1.964 ( 2.532 -3.511 1.121) 4.472 2.025 ( -0.588 -0.228 0.864) 1.069 2.090 ( 0.397 -2.027 0.265) 2.082 2.121 ( 0.534 -0.151 0.701) 0.894 2.176 ( -2.527 -1.496 -2.718) 4.002 2.296 ( -0.427 -1.070 -0.890) 1.456 2.326 ( 2.173 1.260 -1.564) 2.959 2.398 ( -1.339 0.181 1.803) 2.253 2.446 ( -0.876 -0.918 -1.639) 2.072 2.450 ( 2.119 1.206 1.385) 2.804 2.514 ( 0.099 1.266 0.077) 1.273 2.523 ( -1.190 0.272 -1.006) 1.582 2.540 ( -1.503 1.573 -0.033) 2.176 2.555 ( 0.648 0.569 -0.041) 0.863 2.576 ( 1.435 0.227 2.077) 2.535 2.592 ( -1.224 -0.031 0.080) 1.227 2.628 ( -0.493 0.794 1.568) 1.826 2.674 ( 0.764 -0.491 1.637) 1.872 2.686 ( 0.849 -1.052 1.477) 2.002 2.703 ( 0.419 0.128 -1.184) 1.263 2.723 ( -1.015 -2.172 -2.148) 3.219 2.733 ( 0.986 -0.239 0.997) 1.423 2.754 ( 0.762 -0.095 -0.928) 1.204 2.781 ( -0.933 1.384 1.166) 2.036 2.847 ( -1.308 0.253 -0.330) 1.372 2.875 ( 0.886 0.624 2.181) 2.435 2.907 ( 1.083 1.642 -0.423) 2.012 2.939 ( -0.774 0.396 -2.083) 2.257 2.950 ( -0.649 0.589 -1.915) 2.106 3.004 ( -2.113 0.873 -0.845) 2.438 3.024 ( 0.677 0.525 -0.699) 1.106 3.056 ( 0.918 0.381 0.189) 1.011 3.077 ( -0.603 0.398 -1.735) 1.879 3.080 ( 2.289 0.987 1.407) 2.862 3.110 ( 0.048 -0.575 1.726) 1.820 3.128 ( -0.112 -0.786 -0.307) 0.851 3.164 ( 1.647 1.061 0.449) 2.010 3.173 ( 1.498 0.470 -0.085) 1.572 3.189 ( 0.751 -0.104 -0.521) 0.920 3.233 ( -2.735 -2.198 -0.241) 3.517 3.283 ( -2.892 -0.587 1.178) 3.177 3.300 ( -1.653 -1.733 0.468) 2.440 3.341 ( -0.184 -2.014 -0.238) 2.036 3.351 ( 0.547 0.608 1.002) 1.294 3.357 ( -0.653 -0.751 0.383) 1.067 3.407 ( 1.346 -1.400 -0.298) 1.965 3.410 ( 0.515 -2.291 0.396) 2.381 3.436 ( -0.603 -1.817 -0.501) 1.979 3.441 ( 1.164 -0.911 0.546) 1.576 3.457 ( 0.969 -0.212 0.046) 0.993 3.471 ( -0.727 -0.259 -0.585) 0.968 3.494 ( -0.739 -0.852 0.027) 1.128 3.504 ( 0.414 -0.027 1.708) 1.758 3.550 ( 0.160 -0.729 -1.025) 1.268 3.562 ( -0.060 -0.440 -1.085) 1.172 3.581 ( -0.477 -1.675 -0.073) 1.743 3.589 ( 0.825 0.295 -0.228) 0.906 3.595 ( 0.623 -0.516 -0.143) 0.822 3.615 ( 0.298 -0.306 -0.335) 0.543 3.629 ( -0.987 -0.632 0.016) 1.172 3.683 ( 0.665 -0.527 -0.958) 1.280 ======================= Grid point 43 (21/40) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( -0.170 9.102 3.670) 9.816 0.446 ( 0.110 8.170 6.269) 10.299 0.570 ( -1.057 6.838 -0.093) 6.920 0.616 ( 0.777 5.113 -1.091) 5.286 0.641 ( -1.352 6.423 1.358) 6.703 0.701 ( 1.047 6.327 -1.905) 6.690 0.707 ( -1.249 1.844 0.691) 2.332 0.759 ( -0.650 4.492 2.297) 5.087 0.783 ( -1.465 2.573 -0.334) 2.979 0.804 ( 0.293 0.765 1.352) 1.581 0.884 ( -1.079 -0.169 0.461) 1.185 0.912 ( 1.288 -2.054 -3.705) 4.428 0.943 ( 0.665 1.952 -1.567) 2.590 0.974 ( -0.346 -0.628 -2.181) 2.295 1.002 ( -0.364 2.690 2.955) 4.012 1.058 ( -0.492 -0.237 -0.708) 0.895 1.075 ( 0.312 -3.559 0.859) 3.675 1.098 ( -0.199 -3.605 0.007) 3.611 1.152 ( -0.171 -2.951 -0.934) 3.100 1.179 ( -0.226 1.179 -0.612) 1.348 1.235 ( -0.618 -1.115 4.127) 4.319 1.338 ( 1.318 -0.803 -0.443) 1.605 1.394 ( 0.433 -1.221 0.172) 1.307 1.423 ( -0.043 -1.707 -0.962) 1.960 1.548 ( 0.840 2.488 -0.156) 2.630 1.590 ( 0.462 3.627 -1.117) 3.823 1.614 ( -0.415 4.396 0.449) 4.439 1.638 ( 0.024 3.440 0.510) 3.478 1.664 ( -0.443 3.765 1.658) 4.137 1.697 ( -0.634 3.069 -0.694) 3.209 1.709 ( 0.107 4.728 -1.266) 4.896 1.757 ( 1.134 3.702 -1.744) 4.247 1.796 ( -1.922 3.956 0.443) 4.421 1.829 ( 2.949 0.688 0.692) 3.106 1.838 ( 0.923 0.200 -0.952) 1.340 1.923 ( -2.995 -0.571 -2.299) 3.819 2.020 ( 0.546 -0.961 1.001) 1.491 2.054 ( 0.573 -0.641 -1.112) 1.406 2.135 ( 2.017 -0.792 1.863) 2.857 2.157 ( 0.997 -1.077 1.870) 2.377 2.275 ( 0.499 0.850 0.132) 0.994 2.357 ( -1.540 0.160 -1.451) 2.122 2.371 ( -0.385 1.112 -2.213) 2.506 2.439 ( 1.321 0.629 -0.687) 1.616 2.461 ( -2.637 -0.245 -1.746) 3.172 2.517 ( -0.732 -1.137 0.555) 1.462 2.521 ( 1.630 -0.040 -0.954) 1.889 2.557 ( 2.289 0.134 0.613) 2.373 2.567 ( -1.310 1.404 0.291) 1.942 2.594 ( -0.055 0.238 1.092) 1.119 2.617 ( 0.249 0.242 1.907) 1.938 2.632 ( -2.679 -0.712 0.989) 2.943 2.668 ( -1.620 1.451 1.076) 2.426 2.695 ( 0.109 1.357 -1.130) 1.769 2.698 ( 1.514 -0.844 1.411) 2.235 2.735 ( 1.625 -0.136 1.185) 2.015 2.746 ( 0.544 1.757 -0.404) 1.883 2.785 ( 0.667 2.242 0.097) 2.341 2.816 ( -0.631 1.988 -0.606) 2.172 2.831 ( 1.418 -1.173 0.877) 2.038 2.889 ( -0.582 -0.621 -0.191) 0.872 2.902 ( 0.309 -0.633 -1.699) 1.839 2.931 ( -1.785 1.621 -0.851) 2.557 2.964 ( 0.639 0.906 -0.087) 1.112 2.999 ( -0.040 -0.437 -0.317) 0.541 3.009 ( -2.949 -0.309 -1.255) 3.220 3.047 ( 0.481 0.660 -0.263) 0.858 3.088 ( -0.283 1.032 0.434) 1.154 3.107 ( 0.471 -1.792 0.762) 2.003 3.120 ( -0.653 -0.138 -1.876) 1.991 3.126 ( 0.301 0.901 -1.104) 1.457 3.162 ( 1.838 0.501 1.815) 2.631 3.194 ( 0.390 -1.166 1.381) 1.849 3.216 ( 0.812 -3.370 -0.658) 3.528 3.226 ( -1.216 1.821 0.033) 2.189 3.239 ( -0.769 0.218 0.301) 0.855 3.246 ( 0.863 1.883 1.827) 2.762 3.287 ( -1.729 -1.217 -1.454) 2.566 3.313 ( -0.927 -0.041 -0.984) 1.352 3.361 ( -2.048 -0.660 -0.989) 2.368 3.370 ( 1.213 -2.559 1.003) 3.004 3.379 ( 0.994 -3.348 0.630) 3.549 3.415 ( 2.181 -1.364 0.109) 2.574 3.422 ( -0.527 -1.019 -0.463) 1.237 3.465 ( -0.164 -0.798 2.152) 2.301 3.467 ( 0.611 -0.372 0.864) 1.122 3.484 ( -0.473 -0.395 0.592) 0.855 3.502 ( 0.224 -1.199 0.295) 1.255 3.531 ( -0.687 -0.243 0.289) 0.784 3.545 ( 0.211 -0.569 -0.218) 0.645 3.554 ( 0.380 -1.163 -0.363) 1.276 3.580 ( 0.466 -0.760 -1.274) 1.555 3.594 ( -0.494 -0.982 -0.295) 1.138 3.597 ( 0.143 -0.700 -0.085) 0.720 3.604 ( 0.145 -1.070 -0.157) 1.091 3.663 ( 0.093 -1.171 -1.272) 1.732 ======================= Grid point 44 (22/40) ======================= q-point: ( 0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -0.237 7.176 4.262) 8.349 0.537 ( 3.343 6.781 3.082) 8.164 0.546 ( -1.002 8.164 0.682) 8.254 0.604 ( -1.077 5.622 0.054) 5.724 0.650 ( 1.182 5.080 1.157) 5.342 0.682 ( -2.774 4.748 0.095) 5.500 0.699 ( 1.435 2.941 -1.789) 3.729 0.740 ( -0.678 3.416 0.223) 3.490 0.781 ( -0.785 2.419 0.723) 2.644 0.810 ( -1.444 1.819 1.888) 2.993 0.851 ( -2.197 1.524 1.923) 3.294 0.914 ( 1.800 -1.191 -2.889) 3.606 0.941 ( -0.046 2.079 -1.070) 2.338 0.958 ( 1.625 -0.940 -3.754) 4.198 1.013 ( -1.204 1.674 3.527) 4.086 1.056 ( 0.505 -1.524 -0.284) 1.630 1.083 ( -0.420 -0.523 0.501) 0.838 1.102 ( 0.569 -4.628 0.367) 4.677 1.148 ( 0.115 -4.102 -0.359) 4.119 1.170 ( -0.141 0.755 -0.171) 0.787 1.245 ( -1.302 -0.165 2.861) 3.148 1.354 ( 0.826 -1.439 -1.358) 2.144 1.401 ( 0.051 -0.682 -0.160) 0.702 1.416 ( 0.242 -2.435 -0.734) 2.554 1.552 ( -0.021 2.942 -0.252) 2.953 1.587 ( -0.007 2.581 -1.150) 2.826 1.615 ( 0.223 5.018 0.334) 5.034 1.643 ( -0.149 3.757 0.133) 3.762 1.660 ( -1.160 3.462 1.234) 3.854 1.681 ( -0.234 4.232 -0.244) 4.246 1.706 ( -0.251 4.571 -0.677) 4.627 1.743 ( -1.231 4.313 -0.619) 4.528 1.788 ( 2.298 0.951 -0.107) 2.489 1.833 ( -2.358 1.863 -1.967) 3.592 1.852 ( 0.022 0.876 -1.341) 1.602 1.897 ( 1.961 -0.151 1.908) 2.740 2.044 ( 1.116 -1.574 0.340) 1.959 2.077 ( 1.800 -1.243 -1.611) 2.717 2.145 ( -0.420 -0.527 0.121) 0.685 2.211 ( 1.762 -1.438 -0.459) 2.320 2.275 ( -0.857 1.925 -0.260) 2.123 2.337 ( 1.199 1.247 0.464) 1.791 2.342 ( -0.741 0.275 -0.955) 1.240 2.429 ( 1.046 -1.154 -1.052) 1.879 2.463 ( 0.701 0.541 0.630) 1.087 2.509 ( -1.474 -0.917 0.581) 1.831 2.516 ( -0.994 2.336 -1.540) 2.969 2.553 ( -1.053 -1.978 0.299) 2.261 2.583 ( 0.205 1.397 0.859) 1.653 2.593 ( -0.766 -0.272 1.297) 1.531 2.608 ( -0.636 -0.367 0.236) 0.771 2.629 ( -0.400 0.375 0.084) 0.555 2.642 ( 1.117 0.771 0.395) 1.413 2.695 ( -0.623 1.706 0.887) 2.021 2.700 ( -2.195 0.488 -0.109) 2.251 2.758 ( 0.568 0.187 -1.225) 1.363 2.761 ( 1.190 -0.129 0.494) 1.294 2.804 ( 1.010 -0.626 -1.029) 1.572 2.827 ( 0.229 3.328 1.876) 3.827 2.836 ( -1.264 -0.934 -0.353) 1.610 2.885 ( -0.485 0.626 -0.385) 0.881 2.896 ( 1.971 -1.531 -0.109) 2.498 2.912 ( -1.105 2.555 0.502) 2.828 2.934 ( -0.216 -1.036 -0.667) 1.251 2.989 ( 0.462 0.367 -0.342) 0.682 3.023 ( 1.898 0.474 0.412) 2.000 3.065 ( 0.041 1.442 0.715) 1.610 3.076 ( 0.088 -0.087 -0.878) 0.887 3.099 ( 0.405 0.270 -0.162) 0.513 3.109 ( -1.591 0.758 -0.779) 1.927 3.125 ( 0.239 -0.187 0.864) 0.916 3.166 ( -1.471 -1.512 -0.410) 2.149 3.200 ( 0.009 0.679 -0.002) 0.679 3.220 ( -0.665 3.206 -0.254) 3.284 3.234 ( 0.417 -0.394 0.007) 0.574 3.241 ( 1.299 -3.127 0.541) 3.429 3.265 ( 1.106 -0.780 0.738) 1.542 3.280 ( 0.527 -1.310 -0.541) 1.512 3.312 ( -1.601 -0.220 0.181) 1.626 3.325 ( 1.852 0.311 2.295) 2.966 3.366 ( -2.242 -2.722 -0.603) 3.577 3.400 ( -0.721 -1.363 -0.631) 1.666 3.408 ( 0.870 -1.441 -0.381) 1.726 3.432 ( 0.007 -0.698 -0.804) 1.065 3.468 ( -0.500 -1.246 1.014) 1.682 3.481 ( 0.267 -1.248 0.791) 1.501 3.490 ( 0.288 -0.494 0.678) 0.887 3.512 ( -0.611 -1.706 0.046) 1.813 3.527 ( 1.031 -0.255 0.173) 1.076 3.545 ( -0.228 -0.861 -0.906) 1.270 3.552 ( 0.038 -0.481 0.468) 0.673 3.570 ( -0.025 -0.313 -0.861) 0.916 3.583 ( -0.518 -1.330 -0.746) 1.611 3.601 ( -0.101 -0.899 -0.506) 1.037 3.609 ( 0.424 -1.396 0.786) 1.657 3.657 ( 0.506 -0.866 -1.125) 1.507 ======================= Grid point 45 (23/40) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -0.559 6.455 4.301) 7.777 0.516 ( -1.888 8.199 1.405) 8.530 0.563 ( -5.497 6.505 1.988) 8.745 0.601 ( 2.732 4.645 -0.888) 5.462 0.643 ( 0.283 6.059 -1.986) 6.383 0.674 ( -0.268 3.611 1.750) 4.022 0.714 ( 0.052 4.114 -1.945) 4.551 0.749 ( 1.594 4.073 0.821) 4.450 0.770 ( -1.967 2.332 2.493) 3.940 0.801 ( 1.819 0.758 0.615) 2.065 0.848 ( -1.408 2.619 3.202) 4.369 0.905 ( -0.044 2.533 -2.307) 3.427 0.956 ( 2.308 -2.254 -3.264) 4.589 0.961 ( 1.559 0.790 -1.938) 2.610 1.013 ( -1.901 1.114 3.515) 4.148 1.065 ( 0.174 -3.921 0.296) 3.936 1.076 ( -0.280 0.157 0.274) 0.422 1.118 ( 0.627 -1.737 0.996) 2.098 1.145 ( -0.304 -4.774 0.166) 4.787 1.175 ( 0.397 -0.241 0.247) 0.526 1.239 ( -1.594 -0.537 2.142) 2.724 1.342 ( -0.135 -1.101 -2.433) 2.674 1.400 ( 0.088 -0.569 -0.275) 0.638 1.410 ( -0.047 -2.536 -0.988) 2.722 1.547 ( -0.395 3.000 -0.635) 3.092 1.585 ( 1.170 2.663 -0.957) 3.062 1.619 ( -0.086 5.002 -0.019) 5.003 1.638 ( 0.225 3.991 -0.237) 4.004 1.651 ( -0.885 3.479 1.202) 3.786 1.686 ( 0.179 4.326 0.683) 4.384 1.701 ( 0.872 4.222 -0.324) 4.323 1.730 ( -0.142 3.477 -1.067) 3.640 1.803 ( 0.161 2.595 -0.900) 2.751 1.823 ( -0.135 1.566 -1.865) 2.439 1.850 ( 2.065 0.002 1.461) 2.529 1.910 ( -1.372 -1.294 0.021) 1.886 2.051 ( -0.940 -0.630 -0.054) 1.133 2.080 ( 0.988 -1.006 -1.033) 1.748 2.129 ( -1.392 0.980 -1.668) 2.384 2.193 ( -0.553 -1.182 -2.498) 2.818 2.294 ( 0.912 0.725 0.934) 1.493 2.332 ( 0.925 1.549 -0.904) 2.019 2.383 ( 1.688 1.227 2.525) 3.276 2.450 ( -1.579 -2.202 -0.303) 2.727 2.464 ( -0.031 -1.015 0.350) 1.074 2.480 ( 0.869 0.738 0.445) 1.224 2.506 ( 0.404 -0.074 0.108) 0.425 2.539 ( 0.464 0.289 0.504) 0.744 2.577 ( -1.639 0.124 -1.411) 2.166 2.586 ( -0.660 -0.078 1.210) 1.381 2.613 ( 0.344 -0.489 1.297) 1.428 2.635 ( -1.419 -0.699 -0.131) 1.587 2.659 ( 1.137 0.544 -0.529) 1.367 2.673 ( 1.349 1.305 -0.510) 1.945 2.691 ( -0.227 0.289 0.017) 0.368 2.743 ( -1.937 1.684 -1.339) 2.895 2.765 ( 0.537 2.516 -1.541) 2.999 2.779 ( -1.126 -0.277 -0.373) 1.218 2.820 ( -0.407 -0.847 1.047) 1.407 2.865 ( 0.013 2.252 2.019) 3.025 2.874 ( -1.720 2.565 0.625) 3.151 2.895 ( 1.004 -0.316 -0.010) 1.052 2.937 ( 1.898 -1.033 -0.097) 2.163 2.950 ( 1.482 -2.277 -0.895) 2.861 3.005 ( 0.840 -0.111 1.420) 1.654 3.046 ( -1.140 0.604 -0.332) 1.332 3.050 ( -0.606 1.307 0.690) 1.598 3.077 ( -0.165 1.778 -0.226) 1.800 3.087 ( 0.150 -0.872 0.106) 0.891 3.109 ( 1.497 0.119 -0.217) 1.518 3.136 ( -0.351 0.736 0.745) 1.104 3.180 ( 1.687 1.970 0.679) 2.681 3.199 ( 0.399 -1.786 -0.295) 1.853 3.203 ( -0.577 3.488 -0.730) 3.610 3.218 ( -0.491 0.610 -0.592) 0.982 3.244 ( -1.147 -2.212 -0.553) 2.552 3.277 ( 0.162 -2.671 0.077) 2.677 3.308 ( -0.950 -1.741 1.666) 2.590 3.309 ( 0.277 -2.012 1.487) 2.517 3.329 ( -0.460 -2.038 1.689) 2.686 3.360 ( 0.740 -0.450 -0.749) 1.145 3.386 ( -0.476 -1.082 -0.691) 1.369 3.404 ( 0.420 -1.894 -0.558) 2.019 3.428 ( 0.581 -0.418 -1.426) 1.596 3.454 ( -1.172 0.201 -0.050) 1.190 3.482 ( -0.674 -0.758 0.119) 1.022 3.487 ( -0.470 -0.962 0.102) 1.075 3.506 ( -0.301 -1.125 -0.344) 1.214 3.530 ( -0.430 -0.322 0.013) 0.537 3.550 ( 0.232 -1.665 -0.082) 1.683 3.557 ( 0.237 -0.709 0.588) 0.951 3.570 ( -0.002 -1.329 -0.630) 1.470 3.577 ( 0.924 -0.163 -0.456) 1.043 3.591 ( 0.112 -0.978 -0.271) 1.021 3.624 ( 0.193 -1.271 0.638) 1.435 3.659 ( 0.560 -1.008 -0.933) 1.483 ======================= Grid point 46 (24/40) ======================= q-point: (-0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -5.107 9.134 0.388) 10.472 0.443 ( -5.221 7.640 5.236) 10.633 0.549 ( 1.878 6.141 1.814) 6.674 0.630 ( 0.686 5.800 -2.918) 6.529 0.649 ( -1.403 4.687 2.976) 5.727 0.698 ( 1.668 2.393 1.796) 3.425 0.705 ( 0.871 6.064 -2.352) 6.562 0.734 ( -0.772 5.179 1.706) 5.507 0.791 ( 0.561 2.746 1.021) 2.983 0.817 ( -1.626 1.719 0.219) 2.376 0.871 ( 1.502 0.089 1.468) 2.102 0.905 ( 1.909 0.711 -1.659) 2.627 0.947 ( 0.823 -0.502 -3.363) 3.499 0.982 ( 1.617 -0.418 -1.923) 2.547 0.999 ( -2.451 2.138 3.138) 4.519 1.065 ( -0.262 -5.620 0.596) 5.658 1.077 ( -0.226 1.578 0.243) 1.613 1.112 ( -1.296 -2.829 -0.659) 3.181 1.156 ( 0.571 -3.063 0.676) 3.188 1.182 ( 0.347 0.043 -0.317) 0.472 1.222 ( -1.804 -1.257 2.778) 3.543 1.329 ( 0.418 -0.509 -1.283) 1.442 1.392 ( -0.210 -1.382 -0.331) 1.436 1.419 ( 1.112 -1.560 -0.439) 1.965 1.538 ( 0.337 2.692 -0.814) 2.832 1.593 ( 0.187 3.441 -0.829) 3.544 1.616 ( 0.015 4.498 -0.015) 4.499 1.638 ( -0.311 3.161 0.272) 3.187 1.654 ( 0.095 4.167 0.805) 4.245 1.704 ( 0.529 3.693 0.591) 3.777 1.714 ( 1.350 4.265 -1.119) 4.612 1.739 ( 1.398 4.131 -0.422) 4.382 1.777 ( -0.040 1.644 -0.793) 1.826 1.819 ( 0.153 2.499 -0.828) 2.637 1.868 ( -2.077 -0.999 -1.302) 2.647 1.920 ( 3.204 -1.050 1.300) 3.614 2.026 ( -1.523 0.420 0.222) 1.596 2.069 ( -0.991 -0.270 -0.988) 1.425 2.118 ( 0.244 -0.178 0.999) 1.043 2.150 ( -1.839 -1.245 -1.530) 2.697 2.284 ( -1.143 0.386 -0.549) 1.325 2.366 ( 2.444 2.438 -1.671) 3.835 2.399 ( -2.417 -0.108 1.175) 2.690 2.427 ( -0.027 -0.858 -0.275) 0.901 2.464 ( 2.572 0.199 -0.016) 2.580 2.510 ( 0.195 -0.440 0.172) 0.511 2.538 ( -0.398 0.954 -1.446) 1.778 2.544 ( 0.214 -1.354 1.699) 2.183 2.562 ( 0.609 -0.487 0.199) 0.805 2.586 ( 0.154 0.780 1.604) 1.791 2.600 ( -0.676 -1.305 -0.479) 1.546 2.631 ( 1.026 -0.018 1.566) 1.872 2.671 ( -0.412 0.785 -0.631) 1.088 2.678 ( -0.162 -0.519 -0.453) 0.708 2.700 ( 0.716 0.412 1.200) 1.457 2.720 ( 0.085 2.428 0.026) 2.429 2.751 ( -0.456 3.027 -1.566) 3.438 2.774 ( 1.128 2.219 -1.453) 2.882 2.808 ( -1.582 0.365 1.941) 2.530 2.847 ( -1.007 -0.554 -0.283) 1.184 2.885 ( -0.087 1.846 2.338) 2.980 2.918 ( 1.015 -0.401 -1.023) 1.496 2.941 ( 0.242 -1.699 -1.523) 2.294 2.959 ( 0.094 1.081 -1.286) 1.683 3.011 ( -1.350 -1.189 0.389) 1.841 3.033 ( -0.012 0.101 1.285) 1.289 3.063 ( 0.731 0.245 0.582) 0.966 3.074 ( -0.016 0.814 0.415) 0.914 3.097 ( 0.762 0.248 0.241) 0.837 3.125 ( 1.091 0.203 -1.284) 1.697 3.146 ( -2.045 2.629 -2.169) 3.974 3.154 ( -1.418 0.018 0.798) 1.627 3.172 ( 0.655 -0.615 0.031) 0.899 3.202 ( 0.250 -0.552 -0.332) 0.691 3.233 ( 0.402 2.024 0.724) 2.187 3.251 ( -0.623 -2.578 -0.204) 2.660 3.261 ( -2.044 -0.851 1.636) 2.753 3.307 ( 1.237 -1.402 0.545) 1.947 3.326 ( -0.812 -1.148 -0.000) 1.406 3.339 ( 1.485 -3.099 1.478) 3.741 3.366 ( -0.607 -1.830 -0.396) 1.968 3.375 ( 0.720 -1.021 -0.945) 1.567 3.399 ( -0.106 -1.425 -0.044) 1.429 3.432 ( 0.656 -0.707 -1.215) 1.551 3.452 ( -0.519 -0.381 0.652) 0.917 3.462 ( -1.016 -0.329 0.530) 1.192 3.480 ( 0.152 -0.612 0.327) 0.710 3.500 ( -0.120 -0.574 0.682) 0.900 3.533 ( 0.111 -0.692 0.393) 0.804 3.547 ( 0.211 -1.536 -0.103) 1.554 3.552 ( -0.533 0.003 -0.508) 0.736 3.574 ( 0.713 -1.431 -0.533) 1.685 3.592 ( 0.793 -0.401 -0.410) 0.979 3.599 ( 0.469 -1.029 -0.164) 1.143 3.615 ( -1.101 -0.917 -0.247) 1.455 3.665 ( 0.639 -1.320 -0.800) 1.671 ======================= Grid point 47 (25/40) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( -0.391 7.725 1.982) 7.985 0.609 ( -0.028 7.842 2.854) 8.345 0.656 ( 0.788 0.262 -0.319) 0.889 0.683 ( 0.649 1.379 0.457) 1.591 0.720 ( -1.855 -1.300 0.929) 2.448 0.731 ( -0.467 0.823 1.317) 1.622 0.765 ( -0.799 0.921 2.100) 2.428 0.796 ( -0.324 0.713 0.473) 0.915 0.826 ( -1.262 2.636 -0.006) 2.923 0.835 ( -0.783 2.526 -0.667) 2.728 0.877 ( -1.683 -1.374 1.511) 2.646 0.890 ( 1.059 0.854 -2.518) 2.862 0.919 ( -1.604 -4.676 -0.177) 4.946 0.942 ( 0.871 -2.809 -1.192) 3.173 0.975 ( 1.666 0.839 -2.958) 3.497 1.029 ( 0.724 -3.053 -1.725) 3.580 1.068 ( 0.653 2.660 1.429) 3.090 1.123 ( 0.153 0.186 -0.229) 0.333 1.209 ( -0.527 5.294 1.846) 5.632 1.227 ( 0.232 3.797 2.104) 4.347 1.267 ( -0.907 6.076 -0.177) 6.146 1.295 ( 0.384 -3.524 -0.052) 3.546 1.334 ( 0.675 -4.578 0.723) 4.684 1.376 ( -0.845 -3.869 -0.911) 4.064 1.587 ( 0.544 1.644 -0.227) 1.746 1.613 ( 0.249 -0.704 -0.906) 1.174 1.681 ( 0.678 2.067 0.045) 2.176 1.689 ( 0.233 1.345 0.491) 1.451 1.715 ( -1.024 1.597 1.385) 2.349 1.728 ( -0.722 0.392 -0.151) 0.835 1.784 ( -0.140 2.419 -1.741) 2.984 1.802 ( 0.311 0.525 -1.311) 1.446 1.837 ( 2.323 0.613 0.981) 2.595 1.842 ( 2.711 0.417 1.199) 2.994 1.865 ( -2.664 2.499 0.229) 3.660 1.905 ( -2.202 -1.487 -1.104) 2.877 2.013 ( 0.268 0.430 -0.404) 0.648 2.033 ( 0.410 -1.388 -1.430) 2.035 2.127 ( 0.710 0.005 2.030) 2.151 2.137 ( 0.727 -0.899 1.900) 2.224 2.324 ( 1.114 3.567 -0.390) 3.758 2.357 ( -0.610 -0.031 -1.019) 1.188 2.379 ( -1.854 0.098 -1.493) 2.382 2.417 ( -1.323 -3.044 -2.713) 4.287 2.487 ( -0.960 2.078 1.637) 2.814 2.505 ( -0.593 -0.246 1.744) 1.858 2.532 ( 1.172 1.735 0.816) 2.247 2.554 ( 0.699 0.205 0.282) 0.781 2.575 ( 0.560 -0.024 1.663) 1.754 2.582 ( 1.905 -1.093 1.991) 2.964 2.600 ( -0.659 -2.076 0.314) 2.200 2.607 ( 0.981 -2.011 1.698) 2.809 2.693 ( 0.948 1.002 -0.063) 1.381 2.703 ( 1.301 0.841 0.105) 1.552 2.726 ( -2.695 2.081 -1.345) 3.661 2.763 ( -0.710 1.884 -1.046) 2.269 2.773 ( -1.526 -0.323 -2.269) 2.753 2.804 ( -1.040 0.094 -1.313) 1.677 2.835 ( 0.577 1.069 0.611) 1.360 2.856 ( 1.256 0.284 0.577) 1.411 2.885 ( -0.470 0.810 -0.543) 1.082 2.893 ( 0.515 0.939 -1.557) 1.889 2.943 ( -1.945 -0.217 0.433) 2.005 2.962 ( 2.636 -1.451 -0.488) 3.049 2.996 ( -0.862 -0.564 0.513) 1.151 3.002 ( -0.818 0.038 1.221) 1.471 3.057 ( 0.156 1.294 -0.367) 1.354 3.086 ( -0.499 -0.805 -1.520) 1.791 3.108 ( 0.290 0.185 -0.066) 0.350 3.125 ( 0.353 0.032 0.407) 0.540 3.140 ( 0.741 -0.337 -0.031) 0.814 3.149 ( -0.833 0.067 1.095) 1.378 3.153 ( -0.928 -0.210 -0.416) 1.038 3.188 ( 0.195 -0.384 0.298) 0.524 3.224 ( -0.641 -0.625 0.829) 1.220 3.240 ( -0.968 -1.153 0.919) 1.764 3.282 ( -0.198 0.111 -1.124) 1.146 3.289 ( 0.646 0.040 0.166) 0.669 3.306 ( 0.359 -1.132 0.642) 1.350 3.319 ( 0.013 -1.929 -0.209) 1.940 3.341 ( -0.003 2.396 1.469) 2.810 3.370 ( 0.133 -0.068 1.111) 1.121 3.405 ( 0.923 0.678 0.011) 1.145 3.414 ( 0.067 0.955 -0.920) 1.328 3.442 ( 1.235 -1.977 0.379) 2.362 3.449 ( -0.373 -1.916 0.065) 1.953 3.475 ( -0.174 0.047 0.591) 0.618 3.482 ( -0.176 -0.528 0.657) 0.861 3.526 ( 0.494 -0.319 -0.375) 0.697 3.532 ( 0.357 -0.739 -0.739) 1.105 3.553 ( -0.600 0.505 -0.296) 0.839 3.570 ( -0.062 0.140 -0.843) 0.856 3.571 ( -1.001 -1.170 -0.023) 1.540 3.583 ( -0.131 -0.866 -0.390) 0.959 3.596 ( 0.416 1.026 0.498) 1.213 3.631 ( 0.269 -2.009 -0.657) 2.131 ======================= Grid point 48 (26/40) ======================= q-point: ( 0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -0.572 7.138 1.963) 7.425 0.642 ( 1.395 3.412 -0.649) 3.743 0.677 ( 1.441 2.459 0.933) 2.999 0.690 ( -0.158 -0.765 0.798) 1.116 0.717 ( -0.933 4.197 1.751) 4.643 0.728 ( 0.033 3.372 2.890) 4.441 0.758 ( -2.239 1.769 -1.132) 3.070 0.789 ( 0.847 -0.435 2.465) 2.642 0.815 ( -0.823 1.971 -0.783) 2.275 0.823 ( -0.451 0.648 1.153) 1.397 0.848 ( -2.108 -1.573 1.999) 3.304 0.894 ( 0.939 -2.219 -1.602) 2.893 0.908 ( 1.034 -1.549 -0.351) 1.895 0.949 ( 0.600 -2.449 -0.803) 2.647 0.977 ( 0.983 0.331 -2.694) 2.886 1.029 ( 0.886 -3.876 -2.139) 4.515 1.086 ( -0.361 2.414 1.562) 2.898 1.112 ( -0.395 2.539 -1.425) 2.938 1.209 ( -1.048 6.342 1.840) 6.686 1.244 ( -1.247 2.693 1.955) 3.554 1.247 ( -0.249 4.957 0.491) 4.987 1.296 ( 0.140 -4.177 -0.861) 4.267 1.344 ( -0.881 -4.510 -0.305) 4.605 1.356 ( 0.163 -4.555 0.401) 4.576 1.591 ( 0.272 1.207 -0.514) 1.340 1.606 ( 0.011 -0.237 -1.275) 1.297 1.689 ( 0.284 2.325 -0.299) 2.361 1.697 ( 0.007 1.490 0.457) 1.558 1.712 ( -0.378 1.907 1.361) 2.373 1.730 ( 0.372 0.549 0.158) 0.681 1.776 ( 0.195 2.562 -0.602) 2.639 1.798 ( -1.056 0.873 -0.583) 1.489 1.816 ( -0.075 1.685 -0.872) 1.899 1.844 ( -2.062 -0.739 -1.441) 2.622 1.872 ( 0.250 1.157 0.936) 1.509 1.891 ( 1.038 -0.575 1.497) 1.911 2.029 ( 1.177 0.191 -0.070) 1.195 2.047 ( 1.345 -1.473 -1.203) 2.329 2.148 ( 0.808 0.910 0.589) 1.352 2.178 ( 1.704 -1.883 0.163) 2.545 2.316 ( -1.324 1.976 -0.996) 2.579 2.336 ( -0.982 0.069 0.182) 1.001 2.366 ( 1.812 0.629 0.119) 1.922 2.397 ( 0.783 -2.075 -0.300) 2.238 2.477 ( -2.337 1.189 1.564) 3.053 2.505 ( -0.707 -1.321 1.143) 1.884 2.532 ( -0.988 1.422 0.015) 1.732 2.553 ( -0.196 0.084 -0.156) 0.264 2.596 ( 0.756 1.597 0.369) 1.805 2.608 ( -1.214 1.999 0.010) 2.338 2.623 ( 0.737 0.365 1.448) 1.665 2.634 ( 0.945 -0.373 1.681) 1.964 2.651 ( -0.982 0.081 -1.843) 2.090 2.693 ( -2.640 -2.344 -3.264) 4.808 2.725 ( 0.150 1.278 0.791) 1.510 2.740 ( 1.210 -0.755 1.113) 1.809 2.760 ( -0.227 0.886 -1.378) 1.654 2.781 ( 0.507 -0.504 0.880) 1.134 2.838 ( -1.902 0.213 0.266) 1.932 2.857 ( 0.132 -1.960 -0.459) 2.017 2.887 ( 0.538 0.013 -0.065) 0.542 2.890 ( 0.143 -0.150 0.820) 0.846 2.936 ( 0.898 4.315 0.016) 4.408 2.975 ( -0.719 1.940 -0.687) 2.180 2.989 ( 0.624 -1.158 -1.267) 1.826 3.016 ( 1.173 -1.522 0.846) 2.100 3.073 ( 0.151 -0.012 -0.617) 0.635 3.079 ( 1.126 -0.645 -0.067) 1.299 3.109 ( -0.015 2.752 0.642) 2.826 3.126 ( -1.230 0.329 0.832) 1.521 3.134 ( 0.455 -0.016 -0.541) 0.707 3.139 ( -0.029 0.606 0.167) 0.629 3.172 ( 1.153 -2.668 0.394) 2.933 3.188 ( -0.320 -2.426 -0.213) 2.456 3.225 ( 1.128 0.624 2.714) 3.005 3.253 ( 0.549 -0.607 0.747) 1.108 3.271 ( -0.417 0.690 0.287) 0.855 3.282 ( -2.032 0.529 -1.102) 2.372 3.306 ( -0.407 -2.099 -0.872) 2.310 3.314 ( 0.550 0.037 -0.044) 0.553 3.347 ( -0.933 1.036 0.569) 1.506 3.372 ( -0.523 -0.657 0.801) 1.161 3.403 ( -0.431 -0.179 -1.564) 1.632 3.422 ( 0.044 -0.262 0.624) 0.678 3.441 ( 1.211 0.172 -0.350) 1.272 3.468 ( -0.032 -1.038 0.359) 1.099 3.479 ( -0.187 0.311 0.230) 0.429 3.493 ( 1.370 -1.012 0.436) 1.759 3.520 ( -0.381 -0.042 -0.730) 0.824 3.532 ( 0.152 -1.120 -0.615) 1.287 3.541 ( -0.540 -0.149 -0.006) 0.560 3.553 ( -0.927 -1.264 0.016) 1.568 3.564 ( 0.348 0.244 -0.176) 0.459 3.582 ( 0.011 -1.266 0.385) 1.324 3.601 ( -0.059 1.058 -0.016) 1.059 3.631 ( 0.365 -1.672 -0.664) 1.836 ======================= Grid point 49 (27/40) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -0.088 5.402 1.579) 5.628 0.641 ( -0.680 0.284 -1.461) 1.636 0.673 ( -2.511 6.417 0.354) 6.900 0.691 ( -1.996 4.560 1.370) 5.163 0.712 ( 0.964 1.857 1.050) 2.341 0.733 ( 0.564 0.482 0.869) 1.142 0.775 ( -0.585 2.252 0.780) 2.454 0.789 ( -1.265 -0.672 1.727) 2.244 0.808 ( 0.465 0.411 1.186) 1.339 0.819 ( 0.594 2.618 1.651) 3.152 0.865 ( 0.225 -0.447 2.423) 2.474 0.897 ( -0.099 -4.230 0.146) 4.234 0.940 ( 2.007 1.279 -1.561) 2.846 0.948 ( 0.835 -1.739 -0.859) 2.111 0.970 ( 0.122 -1.032 -1.543) 1.860 1.032 ( 1.374 -3.905 -1.971) 4.585 1.073 ( -1.711 1.490 0.359) 2.297 1.098 ( 0.417 1.980 -1.572) 2.562 1.215 ( -0.294 6.009 2.346) 6.458 1.233 ( -1.691 2.687 1.269) 3.419 1.248 ( 0.266 4.820 0.742) 4.884 1.291 ( 0.197 -3.907 -1.062) 4.053 1.343 ( 0.519 -3.998 0.423) 4.053 1.356 ( -0.221 -4.511 0.034) 4.516 1.585 ( -0.298 1.174 -0.920) 1.521 1.601 ( 0.657 -0.370 -1.157) 1.382 1.689 ( -0.235 1.977 -0.163) 1.997 1.694 ( -0.158 1.498 -0.042) 1.507 1.718 ( 0.012 2.708 0.878) 2.847 1.738 ( 0.345 0.801 0.327) 0.931 1.765 ( -0.121 2.006 -0.572) 2.090 1.770 ( -0.828 1.063 -1.127) 1.756 1.836 ( 1.810 0.659 -0.202) 1.936 1.843 ( 1.149 -0.593 0.690) 1.465 1.858 ( -1.176 1.841 -0.403) 2.221 1.889 ( -1.676 -1.154 -0.413) 2.077 2.047 ( 0.307 0.258 0.729) 0.832 2.060 ( 0.960 -0.996 0.170) 1.394 2.147 ( -1.180 1.013 -1.298) 2.026 2.171 ( -1.288 -1.261 -1.933) 2.643 2.318 ( 0.547 1.854 0.914) 2.138 2.349 ( 2.056 -0.342 0.543) 2.154 2.398 ( 0.370 -0.325 1.034) 1.145 2.423 ( 1.469 -2.207 0.790) 2.766 2.443 ( -1.499 2.376 1.575) 3.221 2.492 ( -0.955 -1.845 1.253) 2.426 2.530 ( 0.554 1.872 -0.021) 1.952 2.545 ( -1.168 2.428 -1.420) 3.046 2.567 ( -0.303 -1.214 -0.027) 1.251 2.589 ( -2.775 -0.109 -0.775) 2.883 2.615 ( -1.891 -0.759 -2.020) 2.870 2.623 ( 0.331 0.256 0.758) 0.866 2.665 ( 1.047 0.243 -1.221) 1.627 2.674 ( 1.593 0.139 -1.576) 2.245 2.735 ( 0.637 2.224 1.072) 2.549 2.756 ( 1.641 -1.445 1.040) 2.421 2.768 ( -0.498 1.452 1.898) 2.441 2.807 ( 0.410 -1.118 1.721) 2.093 2.815 ( 0.153 1.513 0.722) 1.683 2.856 ( -0.454 -2.679 -0.692) 2.804 2.886 ( -0.388 1.344 -1.223) 1.858 2.910 ( 0.857 -0.540 0.276) 1.050 2.939 ( -0.613 2.104 -0.203) 2.201 2.970 ( 0.946 2.963 0.233) 3.119 2.983 ( -0.363 -2.034 -0.800) 2.215 3.020 ( -0.405 -2.186 -0.893) 2.396 3.083 ( -0.337 0.315 1.123) 1.214 3.086 ( 0.111 0.863 0.139) 0.881 3.109 ( -0.059 0.103 -0.034) 0.124 3.116 ( 0.909 1.189 0.877) 1.735 3.145 ( 0.099 1.094 0.551) 1.229 3.160 ( 0.667 0.023 -0.438) 0.798 3.182 ( -0.167 -2.289 0.487) 2.346 3.207 ( -0.516 -1.745 0.777) 1.979 3.228 ( -0.477 0.503 0.923) 1.155 3.246 ( -0.901 -1.205 0.553) 1.603 3.274 ( -0.004 1.782 -1.196) 2.146 3.279 ( 0.717 -0.047 0.641) 0.962 3.292 ( 0.507 -0.611 1.263) 1.491 3.309 ( -1.019 1.991 -0.172) 2.243 3.338 ( 0.816 -2.606 -0.438) 2.766 3.354 ( -1.662 -2.501 -0.805) 3.109 3.392 ( 0.046 1.837 -0.309) 1.864 3.435 ( 0.462 1.143 -0.592) 1.368 3.438 ( -0.102 -1.989 -0.428) 2.037 3.464 ( -0.180 -1.621 0.096) 1.634 3.481 ( -1.137 0.798 -0.370) 1.438 3.493 ( -0.366 0.188 -0.537) 0.677 3.518 ( 0.261 -0.755 -0.397) 0.892 3.527 ( -0.365 -0.636 -0.315) 0.798 3.542 ( 0.881 -1.025 0.234) 1.372 3.546 ( 0.534 -0.806 0.217) 0.991 3.577 ( 0.588 0.210 0.436) 0.761 3.585 ( -0.352 -0.068 0.495) 0.611 3.602 ( 0.238 0.107 0.204) 0.331 3.631 ( 0.185 -1.785 -0.704) 1.927 ======================= Grid point 50 (28/40) ======================= q-point: (-0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( -2.000 5.894 1.126) 6.325 0.614 ( -2.003 7.645 1.458) 8.036 0.642 ( 0.352 1.563 0.231) 1.619 0.674 ( -0.495 2.346 0.498) 2.449 0.737 ( -0.380 -0.375 0.941) 1.082 0.740 ( -1.091 -0.463 1.228) 1.706 0.766 ( -0.767 1.516 1.211) 2.086 0.779 ( 0.483 0.856 1.276) 1.611 0.832 ( -0.056 1.792 0.861) 1.989 0.851 ( 0.618 2.565 0.913) 2.792 0.875 ( -0.015 -0.521 0.902) 1.042 0.894 ( -0.053 -1.985 -0.191) 1.995 0.932 ( -0.297 -1.646 -0.591) 1.774 0.959 ( -0.881 -3.165 -0.588) 3.338 0.968 ( 2.009 1.635 -3.463) 4.324 1.040 ( 0.123 -3.942 -2.138) 4.486 1.050 ( 0.001 2.720 0.805) 2.836 1.108 ( 1.297 -0.721 -0.133) 1.490 1.211 ( -1.318 2.885 1.321) 3.436 1.219 ( -0.840 6.184 1.455) 6.408 1.268 ( 0.752 5.840 0.630) 5.922 1.288 ( 0.272 -3.442 -0.462) 3.483 1.333 ( -0.775 -4.194 -0.078) 4.266 1.377 ( 1.213 -3.685 0.069) 3.880 1.579 ( 0.431 1.702 -0.551) 1.840 1.608 ( 0.824 -1.027 -0.593) 1.444 1.679 ( -0.389 1.776 -0.266) 1.837 1.687 ( -0.358 1.127 -0.205) 1.200 1.721 ( -0.532 2.595 0.786) 2.763 1.744 ( -0.395 0.372 0.503) 0.740 1.780 ( 2.535 2.169 -0.729) 3.415 1.786 ( 2.118 1.172 0.480) 2.467 1.814 ( -1.318 1.715 -1.240) 2.493 1.838 ( -2.256 -1.167 -1.284) 2.846 1.867 ( 1.152 1.529 0.721) 2.046 1.897 ( 2.368 -1.569 0.871) 2.971 2.042 ( -1.698 1.110 -0.073) 2.030 2.062 ( -1.402 -0.760 -0.755) 1.765 2.117 ( -0.678 0.189 0.878) 1.126 2.128 ( -1.512 -0.931 -0.186) 1.785 2.320 ( -0.105 2.990 -0.495) 3.033 2.374 ( -0.257 -2.146 -0.967) 2.367 2.406 ( 0.553 1.372 -0.345) 1.519 2.426 ( 0.156 -0.015 0.794) 0.809 2.480 ( 1.665 1.299 2.043) 2.938 2.505 ( -0.264 -1.381 2.413) 2.793 2.516 ( -0.989 0.703 -0.819) 1.464 2.547 ( 0.920 -0.053 0.998) 1.358 2.550 ( -0.457 -2.273 -0.602) 2.395 2.561 ( -0.388 0.456 -1.142) 1.289 2.581 ( -0.018 -0.580 0.720) 0.925 2.617 ( -1.050 -2.817 0.156) 3.011 2.678 ( 1.289 1.578 -0.670) 2.145 2.682 ( 1.061 0.957 -1.192) 1.861 2.761 ( 0.837 2.787 0.646) 2.981 2.768 ( -0.323 2.577 -0.002) 2.597 2.798 ( 0.338 -0.535 1.151) 1.313 2.817 ( -0.833 0.790 -0.089) 1.152 2.831 ( 0.494 2.478 0.779) 2.644 2.839 ( -0.296 -0.538 -1.133) 1.288 2.871 ( 1.617 -0.099 -0.427) 1.676 2.909 ( 0.106 -0.788 -2.647) 2.764 2.932 ( -0.246 -0.373 0.628) 0.771 2.970 ( -0.675 -2.898 -0.069) 2.976 2.991 ( 0.145 2.032 1.366) 2.453 3.012 ( -0.452 -0.648 0.297) 0.844 3.078 ( -0.451 1.446 0.357) 1.556 3.096 ( 0.489 0.312 -0.002) 0.580 3.101 ( -1.025 -0.005 0.216) 1.048 3.126 ( -0.393 -1.907 -0.378) 1.983 3.138 ( -0.754 -0.174 -1.329) 1.538 3.159 ( -1.334 1.612 0.514) 2.155 3.166 ( 0.692 -1.057 1.466) 1.935 3.199 ( -0.777 -0.763 -0.149) 1.099 3.218 ( -1.152 0.775 0.052) 1.389 3.248 ( 0.042 -2.590 1.251) 2.876 3.281 ( 0.316 0.423 -1.082) 1.204 3.286 ( -0.242 1.039 0.824) 1.348 3.307 ( 1.118 -0.029 1.314) 1.725 3.312 ( -0.089 -0.131 -0.180) 0.240 3.324 ( -0.366 -0.447 0.387) 0.696 3.356 ( 0.979 -1.311 -0.081) 1.638 3.394 ( 0.244 0.437 0.339) 0.604 3.416 ( 0.169 -0.945 -1.482) 1.765 3.446 ( -1.175 0.143 -0.401) 1.250 3.457 ( -0.785 -0.475 -0.202) 0.939 3.467 ( 0.615 -0.241 0.906) 1.121 3.479 ( 0.026 -1.277 0.085) 1.280 3.520 ( 0.123 -0.300 -0.426) 0.536 3.528 ( 0.554 -0.774 -0.370) 1.021 3.555 ( 0.830 0.008 -0.125) 0.839 3.568 ( 0.505 -0.436 0.281) 0.723 3.581 ( 0.080 0.727 -0.192) 0.757 3.586 ( 0.090 -0.167 0.154) 0.245 3.598 ( -0.930 -0.234 -0.037) 0.960 3.631 ( 0.325 -2.150 -0.585) 2.252 ======================= Grid point 63 (29/40) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.262 ( 2.280 0.000 -0.941) 2.467 0.262 ( -2.280 0.000 0.941) 2.467 0.472 ( -7.983 0.000 -5.645) 9.777 0.472 ( 7.983 0.000 5.645) 9.777 0.512 ( 2.656 0.000 -1.896) 3.263 0.512 ( -2.656 0.000 1.896) 3.263 0.711 ( -1.745 0.000 -5.918) 6.170 0.711 ( 1.745 0.000 5.918) 6.170 0.773 ( 3.711 0.000 -12.452) 12.993 0.773 ( -3.711 0.000 12.452) 12.993 0.847 ( 6.743 0.000 -7.909) 10.393 0.847 ( -6.743 0.000 7.909) 10.393 0.919 ( 1.469 0.000 -1.533) 2.123 0.919 ( -1.469 0.000 1.533) 2.123 0.992 ( -1.206 0.000 0.203) 1.223 0.992 ( 1.206 0.000 -0.203) 1.223 1.211 ( 0.017 0.000 -0.910) 0.911 1.211 ( -0.017 0.000 0.910) 0.911 1.319 ( 1.019 0.000 -2.849) 3.025 1.319 ( -1.019 0.000 2.849) 3.025 1.351 ( -1.137 0.000 -0.892) 1.445 1.351 ( 1.137 0.000 0.892) 1.445 1.395 ( 2.233 0.000 -3.974) 4.558 1.395 ( -2.233 0.000 3.974) 4.558 1.444 ( 1.761 0.000 -2.752) 3.267 1.444 ( -1.761 0.000 2.752) 3.267 1.487 ( 0.355 0.000 -2.762) 2.784 1.487 ( -0.355 0.000 2.762) 2.784 1.503 ( 2.606 0.000 -3.032) 3.998 1.503 ( -2.606 0.000 3.032) 3.998 1.553 ( 1.289 0.000 -0.695) 1.464 1.553 ( -1.289 0.000 0.695) 1.464 1.772 ( -0.483 0.000 -3.253) 3.288 1.772 ( 0.483 0.000 3.253) 3.288 1.838 ( -6.526 0.000 -4.891) 8.155 1.838 ( 6.526 0.000 4.891) 8.155 2.091 ( -1.159 0.000 -3.922) 4.090 2.091 ( 1.159 0.000 3.922) 4.090 2.183 ( 1.874 0.000 -1.174) 2.212 2.183 ( -1.874 0.000 1.174) 2.212 2.298 ( 2.106 0.000 -1.261) 2.455 2.298 ( -2.106 0.000 1.261) 2.455 2.382 ( -2.230 0.000 -1.705) 2.807 2.382 ( 2.230 0.000 1.705) 2.807 2.464 ( -1.536 0.000 -0.714) 1.694 2.464 ( 1.536 0.000 0.714) 1.694 2.553 ( -1.877 0.000 0.522) 1.949 2.553 ( 1.877 0.000 -0.522) 1.949 2.578 ( 1.675 0.000 -2.500) 3.009 2.578 ( -1.675 0.000 2.500) 3.009 2.620 ( -0.050 0.000 -0.974) 0.975 2.620 ( 0.050 0.000 0.974) 0.975 2.676 ( -0.983 0.000 -0.488) 1.098 2.676 ( 0.983 0.000 0.488) 1.098 2.736 ( -2.074 0.000 -0.710) 2.192 2.736 ( 2.074 0.000 0.710) 2.192 2.787 ( 1.618 0.000 -2.740) 3.182 2.787 ( -1.618 0.000 2.740) 3.182 2.807 ( 0.100 0.000 -2.331) 2.333 2.807 ( -0.100 0.000 2.331) 2.333 2.871 ( -5.242 0.000 -3.552) 6.332 2.871 ( 5.242 0.000 3.552) 6.332 2.935 ( -0.260 0.000 -1.692) 1.712 2.935 ( 0.260 0.000 1.692) 1.712 2.958 ( 2.551 0.000 -1.241) 2.837 2.958 ( -2.551 0.000 1.241) 2.837 3.065 ( -1.129 0.000 -4.725) 4.858 3.065 ( 1.129 0.000 4.725) 4.858 3.131 ( 0.658 0.000 -1.258) 1.419 3.131 ( -0.658 0.000 1.258) 1.419 3.146 ( -2.430 0.000 0.305) 2.449 3.146 ( 2.430 0.000 -0.305) 2.449 3.189 ( 0.069 0.000 -1.116) 1.118 3.189 ( -0.069 0.000 1.116) 1.118 3.217 ( 1.243 0.000 -1.657) 2.071 3.217 ( -1.243 0.000 1.657) 2.071 3.306 ( 1.420 0.000 -2.755) 3.099 3.306 ( -1.420 0.000 2.755) 3.099 3.356 ( -2.475 0.000 -1.168) 2.736 3.356 ( 2.475 0.000 1.168) 2.736 3.459 ( 0.544 0.000 -1.294) 1.404 3.459 ( -0.544 0.000 1.294) 1.404 3.472 ( -0.847 0.000 0.106) 0.853 3.472 ( 0.847 0.000 -0.106) 0.853 3.482 ( 1.328 0.000 -2.597) 2.917 3.482 ( -1.328 0.000 2.597) 2.917 3.522 ( -0.942 0.000 0.186) 0.960 3.522 ( 0.942 0.000 -0.186) 0.960 3.542 ( 0.397 0.000 -2.906) 2.933 3.542 ( -0.397 0.000 2.906) 2.933 3.568 ( -1.224 0.000 -0.593) 1.360 3.568 ( 1.224 0.000 0.593) 1.360 3.619 ( -1.290 0.000 -0.127) 1.296 3.619 ( 1.290 0.000 0.127) 1.296 3.638 ( -0.955 0.000 -1.542) 1.814 3.638 ( 0.955 0.000 1.542) 1.814 ======================= Grid point 65 (30/40) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 7.641 0.000 -4.391) 8.812 0.284 ( 3.652 0.000 -4.004) 5.420 0.381 ( -1.487 0.000 1.034) 1.811 0.482 ( -2.508 0.000 2.799) 3.758 0.507 ( 0.179 0.000 -2.532) 2.538 0.669 ( 5.014 0.000 5.946) 7.778 0.676 ( 2.352 0.000 -2.719) 3.596 0.732 ( -9.520 0.000 0.384) 9.528 0.759 ( 5.588 0.000 -12.874) 14.034 0.781 ( -0.381 0.000 6.031) 6.043 0.817 ( -2.329 0.000 8.618) 8.927 0.871 ( 4.432 0.000 -11.637) 12.453 0.891 ( -4.474 0.000 7.864) 9.048 0.913 ( -1.021 0.000 0.820) 1.309 0.977 ( -0.597 0.000 0.571) 0.826 1.003 ( 0.233 0.000 -0.871) 0.902 1.201 ( -0.364 0.000 -0.541) 0.652 1.207 ( -0.651 0.000 -0.456) 0.795 1.319 ( 1.469 0.000 -2.774) 3.139 1.322 ( -0.915 0.000 2.306) 2.481 1.343 ( 0.944 0.000 -1.014) 1.385 1.374 ( -1.832 0.000 3.866) 4.278 1.396 ( 0.614 0.000 1.447) 1.572 1.399 ( 1.990 0.000 -4.191) 4.640 1.435 ( -1.687 0.000 3.235) 3.648 1.451 ( 1.290 0.000 -2.410) 2.733 1.466 ( -0.902 0.000 -2.139) 2.321 1.468 ( -3.320 0.000 2.900) 4.408 1.514 ( -0.010 0.000 3.040) 3.040 1.521 ( 2.362 0.000 -3.841) 4.509 1.540 ( -0.499 0.000 1.281) 1.375 1.559 ( -0.140 0.000 -0.287) 0.319 1.725 ( -2.810 0.000 -1.816) 3.346 1.732 ( -0.862 0.000 -3.348) 3.458 1.818 ( 3.762 0.000 2.463) 4.497 1.977 ( 3.007 0.000 3.917) 4.938 2.056 ( 0.574 0.000 -2.824) 2.882 2.114 ( -1.650 0.000 0.452) 1.711 2.150 ( -1.921 0.000 2.136) 2.872 2.182 ( 0.518 0.000 -3.527) 3.565 2.283 ( -0.429 0.000 1.714) 1.767 2.297 ( -0.888 0.000 0.112) 0.895 2.401 ( 3.781 0.000 -0.012) 3.781 2.439 ( 0.072 0.000 2.351) 2.353 2.445 ( -0.294 0.000 -0.111) 0.314 2.490 ( 1.126 0.000 -0.452) 1.213 2.523 ( -0.308 0.000 -0.561) 0.640 2.544 ( 0.193 0.000 -2.735) 2.741 2.554 ( -2.009 0.000 0.819) 2.170 2.584 ( -0.761 0.000 -1.672) 1.837 2.639 ( -0.022 0.000 2.185) 2.185 2.640 ( 2.864 0.000 -1.607) 3.284 2.663 ( -0.052 0.000 0.340) 0.344 2.684 ( -1.969 0.000 2.517) 3.196 2.709 ( -0.424 0.000 0.619) 0.750 2.731 ( -1.735 0.000 -2.707) 3.216 2.755 ( -3.459 0.000 -2.516) 4.277 2.776 ( -2.114 0.000 2.326) 3.143 2.798 ( 1.545 0.000 -3.617) 3.933 2.814 ( -0.853 0.000 1.403) 1.643 2.831 ( 4.319 0.000 0.979) 4.428 2.903 ( -2.576 0.000 2.007) 3.266 2.919 ( -0.606 0.000 -2.389) 2.464 2.964 ( 2.851 0.000 1.184) 3.087 2.971 ( 2.392 0.000 0.431) 2.430 2.989 ( 0.723 0.000 -0.630) 0.959 3.030 ( 0.964 0.000 0.445) 1.062 3.089 ( -2.248 0.000 0.121) 2.251 3.104 ( -2.819 0.000 0.052) 2.819 3.105 ( -1.285 0.000 -1.733) 2.158 3.118 ( -0.743 0.000 4.224) 4.289 3.169 ( 0.177 0.000 -1.482) 1.493 3.187 ( -0.998 0.000 -1.736) 2.003 3.188 ( -0.090 0.000 0.110) 0.142 3.249 ( 2.536 0.000 2.240) 3.384 3.264 ( 3.823 0.000 0.511) 3.857 3.330 ( 1.468 0.000 1.237) 1.920 3.338 ( 1.491 0.000 2.906) 3.266 3.344 ( 3.349 0.000 -1.355) 3.613 3.394 ( 0.389 0.000 0.837) 0.923 3.417 ( -2.165 0.000 -3.997) 4.546 3.425 ( -2.912 0.000 0.762) 3.010 3.461 ( -1.350 0.000 1.164) 1.783 3.473 ( -0.272 0.000 -2.470) 2.485 3.483 ( -0.536 0.000 -0.006) 0.536 3.484 ( -0.875 0.000 1.379) 1.634 3.504 ( -0.621 0.000 0.790) 1.005 3.516 ( 0.483 0.000 -1.908) 1.968 3.544 ( 0.843 0.000 -2.457) 2.598 3.555 ( -1.233 0.000 1.272) 1.772 3.561 ( 0.988 0.000 0.228) 1.014 3.581 ( -0.449 0.000 1.438) 1.507 3.603 ( 0.001 0.000 0.143) 0.143 3.605 ( -0.673 0.000 -0.540) 0.863 3.648 ( 1.330 0.000 -0.328) 1.369 3.662 ( 0.151 0.000 1.267) 1.276 ======================= Grid point 66 (31/40) ======================= q-point: (-0.50 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 3.287 0.000 -1.629) 3.669 0.331 ( -3.287 0.000 1.629) 3.669 0.484 ( -0.857 0.000 -2.574) 2.713 0.484 ( 0.857 0.000 2.574) 2.713 0.487 ( -12.940 0.000 -4.981) 13.866 0.487 ( 12.940 0.000 4.981) 13.866 0.735 ( 5.737 0.000 -7.316) 9.297 0.735 ( -5.737 0.000 7.316) 9.297 0.765 ( 4.439 0.000 -6.626) 7.975 0.765 ( -4.439 0.000 6.626) 7.975 0.837 ( 0.620 0.000 -6.493) 6.523 0.837 ( -0.620 0.000 6.493) 6.523 0.902 ( 1.548 0.000 -5.854) 6.055 0.902 ( -1.548 0.000 5.854) 6.055 0.988 ( -0.621 0.000 -1.498) 1.622 0.988 ( 0.621 0.000 1.498) 1.622 1.196 ( 0.127 0.000 -0.603) 0.616 1.196 ( -0.127 0.000 0.603) 0.616 1.322 ( 0.969 0.000 -2.055) 2.272 1.322 ( -0.969 0.000 2.055) 2.272 1.360 ( 2.560 0.000 -3.276) 4.157 1.360 ( -2.560 0.000 3.276) 4.157 1.411 ( 2.128 0.000 -2.766) 3.490 1.411 ( -2.128 0.000 2.766) 3.490 1.430 ( -0.237 0.000 -2.298) 2.310 1.430 ( 0.237 0.000 2.298) 2.310 1.453 ( 0.889 0.000 -2.495) 2.649 1.453 ( -0.889 0.000 2.495) 2.649 1.527 ( 1.430 0.000 -3.733) 3.997 1.527 ( -1.430 0.000 3.732) 3.997 1.548 ( -0.389 0.000 -0.765) 0.858 1.548 ( 0.389 0.000 0.765) 0.858 1.703 ( -0.061 0.000 -1.248) 1.249 1.703 ( 0.061 0.000 1.248) 1.249 1.947 ( -6.518 0.000 -2.219) 6.885 1.947 ( 6.518 0.000 2.219) 6.885 2.064 ( 2.252 0.000 -1.069) 2.493 2.064 ( -2.252 0.000 1.069) 2.493 2.162 ( 0.460 0.000 -3.840) 3.867 2.162 ( -0.460 0.000 3.840) 3.867 2.293 ( 0.101 0.000 -0.119) 0.156 2.293 ( -0.101 0.000 0.119) 0.156 2.432 ( 0.612 0.000 -1.236) 1.379 2.432 ( -0.612 0.000 1.236) 1.379 2.476 ( -2.592 0.000 -1.503) 2.996 2.476 ( 2.592 0.000 1.503) 2.996 2.534 ( -0.510 0.000 -0.065) 0.514 2.534 ( 0.510 0.000 0.065) 0.514 2.545 ( -1.857 0.000 -1.368) 2.307 2.545 ( 1.857 0.000 1.368) 2.307 2.651 ( 0.864 0.000 -3.138) 3.255 2.651 ( -0.864 0.000 3.138) 3.255 2.668 ( 1.704 0.000 -2.746) 3.232 2.668 ( -1.704 0.000 2.746) 3.232 2.705 ( 0.596 0.000 -0.879) 1.062 2.705 ( -0.596 0.000 0.879) 1.062 2.745 ( -2.297 0.000 0.524) 2.356 2.745 ( 2.297 0.000 -0.524) 2.356 2.804 ( 1.547 0.000 -2.012) 2.538 2.804 ( -1.547 0.000 2.012) 2.538 2.883 ( -0.929 0.000 -1.830) 2.053 2.883 ( 0.929 0.000 1.830) 2.053 2.948 ( -2.996 0.000 -2.879) 4.155 2.948 ( 2.996 0.000 2.879) 4.155 3.014 ( -0.492 0.000 -1.545) 1.621 3.014 ( 0.492 0.000 1.545) 1.621 3.045 ( -2.771 0.000 -1.175) 3.010 3.045 ( 2.771 0.000 1.175) 3.010 3.087 ( -2.336 0.000 -1.372) 2.709 3.087 ( 2.336 0.000 1.372) 2.709 3.124 ( 1.113 0.000 -1.924) 2.223 3.124 ( -1.113 0.000 1.924) 2.223 3.186 ( 0.709 0.000 -1.078) 1.291 3.186 ( -0.709 0.000 1.078) 1.291 3.314 ( -1.498 0.000 -1.530) 2.141 3.314 ( 1.498 0.000 1.530) 2.141 3.346 ( 1.902 0.000 -1.027) 2.162 3.346 ( -1.902 0.000 1.027) 2.162 3.379 ( -1.052 0.000 0.318) 1.099 3.379 ( 1.052 0.000 -0.318) 1.099 3.403 ( 2.747 0.000 -1.926) 3.355 3.403 ( -2.747 0.000 1.926) 3.355 3.442 ( 0.297 0.000 -1.329) 1.362 3.442 ( -0.297 0.000 1.329) 1.362 3.473 ( 0.088 0.000 -0.171) 0.192 3.473 ( -0.088 0.000 0.171) 0.192 3.522 ( -0.221 0.000 -3.228) 3.236 3.522 ( 0.221 0.000 3.228) 3.236 3.530 ( 1.717 0.000 -0.805) 1.897 3.530 ( -1.717 0.000 0.805) 1.897 3.579 ( 0.945 0.000 -0.740) 1.200 3.579 ( -0.945 0.000 0.740) 1.200 3.604 ( -0.194 0.000 -0.102) 0.219 3.604 ( 0.194 0.000 0.102) 0.219 3.663 ( 0.824 0.000 -0.862) 1.192 3.663 ( -0.824 0.000 0.862) 1.192 ======================= Grid point 69 (32/40) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( -1.318 7.380 -5.281) 9.171 0.353 ( 1.318 7.380 5.281) 9.171 0.493 ( -2.652 2.468 -5.753) 6.798 0.493 ( 2.652 2.468 5.753) 6.798 0.544 ( 0.708 3.666 -3.604) 5.189 0.544 ( -0.708 3.666 3.604) 5.189 0.736 ( -3.274 2.241 -2.595) 4.741 0.736 ( 3.274 2.241 2.595) 4.741 0.803 ( 3.100 1.076 -7.241) 7.950 0.803 ( -3.100 1.076 7.241) 7.950 0.843 ( 4.224 1.199 -5.800) 7.274 0.843 ( -4.224 1.199 5.800) 7.274 0.902 ( 0.655 -1.062 -0.617) 1.392 0.902 ( -0.655 -1.062 0.617) 1.392 1.011 ( 0.168 2.106 -1.966) 2.885 1.011 ( -0.168 2.106 1.966) 2.885 1.179 ( 0.507 -4.317 -1.409) 4.570 1.179 ( -0.507 -4.317 1.409) 4.570 1.238 ( 0.703 -5.314 -0.748) 5.412 1.238 ( -0.703 -5.314 0.748) 5.412 1.310 ( 1.998 -0.953 -1.865) 2.895 1.310 ( -1.998 -0.953 1.865) 2.895 1.414 ( 0.047 -0.089 -0.668) 0.676 1.414 ( -0.047 -0.089 0.668) 0.676 1.496 ( -1.474 4.218 -0.501) 4.496 1.496 ( 1.474 4.218 0.501) 4.496 1.541 ( 0.187 4.822 -2.035) 5.237 1.541 ( -0.187 4.822 2.035) 5.237 1.582 ( 0.775 5.844 -1.036) 5.985 1.582 ( -0.775 5.844 1.036) 5.985 1.616 ( 1.242 5.135 -1.873) 5.605 1.616 ( -1.242 5.135 1.873) 5.605 1.776 ( -0.206 0.677 -2.565) 2.661 1.776 ( 0.206 0.677 2.565) 2.661 1.851 ( -5.526 1.108 -3.791) 6.793 1.851 ( 5.526 1.108 3.791) 6.793 2.069 ( -0.483 -1.704 -1.462) 2.297 2.069 ( 0.483 -1.704 1.462) 2.297 2.183 ( -2.502 -0.283 -0.654) 2.602 2.183 ( 2.502 -0.283 0.654) 2.602 2.290 ( 0.497 -0.372 -1.550) 1.669 2.290 ( -0.497 -0.372 1.550) 1.669 2.382 ( -1.184 0.039 -1.852) 2.198 2.382 ( 1.184 0.039 1.852) 2.198 2.466 ( -0.543 0.407 -1.124) 1.313 2.466 ( 0.543 0.407 1.124) 1.313 2.558 ( -0.393 -0.792 -1.268) 1.546 2.558 ( 0.393 -0.792 1.268) 1.546 2.573 ( -0.686 1.236 -1.561) 2.106 2.573 ( 0.686 1.236 1.561) 2.106 2.639 ( -1.147 1.145 -0.547) 1.711 2.639 ( 1.147 1.145 0.547) 1.711 2.660 ( -1.205 -1.203 -0.685) 1.835 2.660 ( 1.205 -1.203 0.685) 1.835 2.742 ( -0.928 0.306 -2.017) 2.241 2.742 ( 0.928 0.306 2.017) 2.241 2.775 ( 0.337 -0.082 -0.622) 0.712 2.775 ( -0.337 -0.082 0.622) 0.712 2.819 ( 1.341 -0.579 -3.447) 3.744 2.819 ( -1.341 -0.579 3.447) 3.744 2.877 ( -1.902 2.180 -1.764) 3.389 2.877 ( 1.902 2.180 1.764) 3.389 2.920 ( -0.018 -1.318 -1.394) 1.919 2.920 ( 0.018 -1.318 1.394) 1.919 2.988 ( -1.234 1.391 -0.812) 2.030 2.988 ( 1.234 1.391 0.812) 2.030 3.063 ( -1.648 -0.067 -3.219) 3.617 3.063 ( 1.648 -0.067 3.219) 3.617 3.100 ( -0.032 -0.980 -0.340) 1.038 3.100 ( 0.032 -0.980 0.340) 1.038 3.158 ( -2.516 0.276 -0.697) 2.626 3.158 ( 2.516 0.276 0.697) 2.626 3.201 ( -0.337 0.849 -1.583) 1.827 3.201 ( 0.337 0.849 1.583) 1.827 3.225 ( 0.331 1.089 -0.362) 1.194 3.225 ( -0.331 1.089 0.362) 1.194 3.284 ( 1.779 -1.740 -1.154) 2.743 3.284 ( -1.779 -1.740 1.154) 2.743 3.346 ( -1.548 -1.428 -1.403) 2.531 3.346 ( 1.548 -1.428 1.403) 2.531 3.433 ( -0.381 -1.685 -0.923) 1.959 3.433 ( 0.381 -1.685 0.923) 1.959 3.452 ( -1.008 -1.938 -0.594) 2.263 3.452 ( 1.008 -1.938 0.594) 2.263 3.497 ( -0.443 -0.075 -0.714) 0.844 3.497 ( 0.443 -0.075 0.714) 0.844 3.522 ( -0.927 0.192 -0.989) 1.369 3.522 ( 0.927 0.192 0.989) 1.369 3.531 ( -0.201 -0.552 -2.199) 2.276 3.531 ( 0.201 -0.552 2.199) 2.276 3.570 ( -0.822 -0.279 -0.050) 0.870 3.570 ( 0.822 -0.279 0.050) 0.870 3.604 ( -1.390 -0.948 -0.241) 1.700 3.604 ( 1.390 -0.948 0.241) 1.700 3.641 ( -0.664 -0.164 -1.651) 1.788 3.641 ( 0.664 -0.164 1.651) 1.788 ======================= Grid point 71 (33/40) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 5.293 6.605 -4.291) 9.490 0.383 ( 1.619 8.743 -1.569) 9.029 0.447 ( 0.333 5.794 -0.053) 5.804 0.509 ( -3.273 3.220 5.141) 6.892 0.534 ( 0.934 2.804 -4.326) 5.239 0.661 ( 6.021 -0.224 2.129) 6.390 0.691 ( 0.751 1.987 -1.509) 2.605 0.728 ( -7.957 -0.184 1.683) 8.135 0.776 ( -0.689 1.633 -2.779) 3.296 0.812 ( 1.415 1.963 0.794) 2.547 0.852 ( 0.535 1.702 0.049) 1.785 0.861 ( 0.846 1.172 -1.027) 1.773 0.875 ( -2.259 -0.517 3.080) 3.855 0.906 ( -0.274 -0.558 1.206) 1.356 0.999 ( 0.749 2.492 -2.272) 3.455 1.022 ( -0.313 2.257 1.233) 2.591 1.174 ( -0.150 -3.919 0.270) 3.931 1.184 ( 0.172 -4.225 -0.767) 4.297 1.240 ( 0.216 -4.800 0.711) 4.857 1.259 ( 1.960 -4.675 -0.038) 5.069 1.288 ( -1.802 -1.199 0.933) 2.356 1.324 ( 0.523 -2.696 -1.601) 3.179 1.408 ( -0.248 0.107 0.002) 0.270 1.418 ( -0.122 -0.518 0.128) 0.548 1.466 ( -0.598 4.568 -0.444) 4.628 1.511 ( -0.274 4.195 -0.681) 4.259 1.525 ( -0.376 5.413 -1.197) 5.557 1.544 ( -1.476 4.577 2.609) 5.472 1.570 ( 0.801 5.318 -0.483) 5.399 1.589 ( 0.049 4.971 -0.529) 4.999 1.611 ( -0.931 5.471 1.686) 5.800 1.625 ( 0.378 5.351 -0.660) 5.405 1.742 ( -1.340 1.878 -1.796) 2.923 1.765 ( -1.611 2.643 -1.810) 3.586 1.819 ( 3.198 0.285 2.515) 4.078 1.958 ( 1.717 -1.587 2.272) 3.260 2.053 ( 0.506 -0.370 -1.998) 2.094 2.091 ( 1.401 -2.852 0.597) 3.233 2.117 ( -3.019 -0.166 -1.098) 3.217 2.192 ( -0.707 -0.201 -2.686) 2.785 2.279 ( -0.336 -0.793 0.809) 1.182 2.291 ( 0.054 0.861 1.247) 1.517 2.403 ( 2.702 -0.323 1.284) 3.009 2.426 ( 0.919 -0.359 0.333) 1.042 2.465 ( -0.538 0.941 0.359) 1.142 2.485 ( 0.696 -0.224 0.838) 1.112 2.537 ( 0.458 -0.483 -1.350) 1.505 2.544 ( -0.801 1.014 0.271) 1.320 2.564 ( -0.583 1.251 -0.608) 1.508 2.595 ( -0.750 0.553 -0.808) 1.233 2.621 ( 1.250 -0.567 -1.118) 1.770 2.649 ( 0.700 0.043 -0.358) 0.788 2.657 ( -0.232 0.498 1.298) 1.410 2.680 ( -0.555 -1.387 2.060) 2.545 2.707 ( -1.265 0.111 -0.186) 1.284 2.723 ( -2.643 -1.547 -0.085) 3.064 2.750 ( -1.106 0.378 -3.230) 3.435 2.763 ( -2.374 -0.692 -1.442) 2.863 2.815 ( 1.832 1.970 -1.415) 3.039 2.838 ( 1.821 1.121 1.693) 2.727 2.856 ( -0.149 2.553 1.761) 3.105 2.907 ( -0.182 -0.364 0.497) 0.642 2.920 ( 0.078 0.706 0.772) 1.049 2.932 ( 1.267 -1.785 -1.367) 2.581 2.990 ( 1.466 1.881 0.912) 2.553 3.025 ( -0.305 -0.028 -0.935) 0.984 3.032 ( 1.967 1.556 0.328) 2.530 3.075 ( -1.892 -0.388 0.369) 1.966 3.092 ( -1.342 -0.668 0.565) 1.602 3.102 ( -0.362 0.668 1.254) 1.466 3.137 ( 1.359 -0.953 0.823) 1.852 3.149 ( -1.008 0.974 -1.003) 1.723 3.183 ( -1.323 -0.325 -0.408) 1.422 3.203 ( -2.766 1.578 -1.161) 3.389 3.224 ( 1.738 -1.453 0.592) 2.342 3.286 ( 3.609 0.883 1.209) 3.907 3.303 ( 3.156 -2.174 0.630) 3.884 3.312 ( 1.255 -1.923 0.341) 2.322 3.344 ( 1.629 -0.565 1.367) 2.201 3.389 ( -1.005 -2.214 -0.444) 2.472 3.393 ( 0.302 -0.559 0.313) 0.708 3.413 ( -2.710 -2.011 -0.327) 3.390 3.435 ( -0.590 -2.260 -0.331) 2.359 3.456 ( -0.933 -2.477 -0.436) 2.683 3.475 ( -1.596 0.782 -0.610) 1.879 3.485 ( -0.780 0.436 -2.325) 2.491 3.504 ( -0.445 -0.093 0.761) 0.887 3.521 ( 0.347 -0.782 -1.084) 1.381 3.539 ( 0.256 0.322 -0.322) 0.523 3.553 ( 0.651 -0.231 0.310) 0.757 3.569 ( 0.316 -0.281 0.905) 0.999 3.580 ( -0.004 -0.837 -0.075) 0.840 3.584 ( -0.382 -0.300 0.773) 0.913 3.608 ( -0.707 -0.578 -0.340) 0.974 3.637 ( 1.338 -0.842 -0.504) 1.659 3.660 ( -0.002 -0.328 1.044) 1.094 ======================= Grid point 72 (34/40) ======================= q-point: (-0.50 0.14 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 2.745 6.485 -3.113) 7.700 0.402 ( -2.745 6.485 3.113) 7.700 0.500 ( -3.176 2.259 -3.422) 5.186 0.500 ( 3.176 2.259 3.422) 5.186 0.535 ( -5.751 3.995 -3.822) 7.978 0.535 ( 5.751 3.995 3.822) 7.978 0.731 ( -2.639 0.711 -0.976) 2.902 0.731 ( 2.639 0.711 0.976) 2.902 0.781 ( -2.534 0.606 -4.634) 5.316 0.781 ( 2.534 0.606 4.634) 5.316 0.847 ( 0.382 1.247 -3.245) 3.497 0.847 ( -0.382 1.247 3.245) 3.497 0.901 ( -0.879 0.353 -0.435) 1.042 0.901 ( 0.879 0.353 0.435) 1.042 1.012 ( 1.408 2.726 -1.952) 3.637 1.012 ( -1.408 2.726 1.952) 3.637 1.177 ( 0.524 -3.749 -1.785) 4.185 1.177 ( -0.524 -3.749 1.785) 4.185 1.259 ( -0.534 -3.481 -1.272) 3.744 1.259 ( 0.534 -3.481 1.272) 3.744 1.299 ( -1.515 -3.387 -1.009) 3.845 1.299 ( 1.515 -3.387 1.009) 3.845 1.409 ( 0.304 -0.147 -1.218) 1.264 1.409 ( -0.304 -0.147 1.218) 1.264 1.481 ( -0.820 4.360 -1.112) 4.573 1.481 ( 0.820 4.360 1.112) 4.573 1.532 ( 1.661 5.257 -1.415) 5.692 1.532 ( -1.661 5.257 1.415) 5.692 1.582 ( 0.538 4.741 -1.201) 4.921 1.582 ( -0.538 4.741 1.201) 4.921 1.616 ( -0.077 5.177 -1.348) 5.350 1.616 ( 0.077 5.177 1.348) 5.350 1.735 ( -0.331 2.831 -0.871) 2.980 1.735 ( 0.331 2.831 0.871) 2.980 1.921 ( -4.640 -2.087 -2.644) 5.734 1.921 ( 4.640 -2.087 2.644) 5.734 2.060 ( 1.650 -0.254 -0.990) 1.941 2.060 ( -1.650 -0.254 0.990) 1.941 2.147 ( -0.847 -0.852 -3.575) 3.772 2.147 ( 0.847 -0.852 3.575) 3.772 2.293 ( -0.681 0.292 -0.337) 0.814 2.293 ( 0.681 0.292 0.337) 0.814 2.431 ( -0.170 -0.463 -1.962) 2.023 2.431 ( 0.170 -0.463 1.962) 2.023 2.479 ( -2.143 0.384 -0.513) 2.237 2.479 ( 2.143 0.384 0.513) 2.237 2.541 ( -1.178 0.096 0.105) 1.187 2.541 ( 1.178 0.096 -0.105) 1.187 2.562 ( -0.817 1.700 -0.075) 1.888 2.562 ( 0.817 1.700 0.075) 1.888 2.640 ( 0.243 -0.911 -1.331) 1.631 2.640 ( -0.243 -0.911 1.331) 1.631 2.671 ( 0.414 -0.329 -1.295) 1.398 2.671 ( -0.414 -0.329 1.295) 1.398 2.709 ( 0.062 0.154 -1.551) 1.560 2.709 ( -0.062 0.154 1.551) 1.560 2.716 ( -0.433 -0.977 -2.271) 2.510 2.716 ( 0.433 -0.977 2.271) 2.510 2.835 ( 1.400 3.002 -1.622) 3.688 2.835 ( -1.400 3.002 1.622) 3.688 2.911 ( -0.081 0.829 -1.048) 1.339 2.911 ( 0.081 0.829 1.048) 1.339 2.920 ( -1.389 -1.430 -3.167) 3.743 2.920 ( 1.389 -1.430 3.167) 3.743 3.034 ( 0.382 0.788 -0.768) 1.165 3.034 ( -0.382 0.788 0.768) 1.165 3.037 ( -0.728 0.501 -0.180) 0.902 3.037 ( 0.728 0.501 0.180) 0.902 3.093 ( -2.636 0.649 -1.103) 2.930 3.093 ( 2.636 0.649 1.103) 2.930 3.147 ( -1.433 0.753 -1.456) 2.177 3.147 ( 1.433 0.753 1.456) 2.177 3.164 ( 0.390 -0.108 -0.422) 0.585 3.164 ( -0.390 -0.108 0.422) 0.585 3.282 ( -2.548 -2.823 -1.596) 4.124 3.282 ( 2.548 -2.823 1.596) 4.124 3.351 ( -2.344 -0.354 -0.149) 2.376 3.351 ( 2.344 -0.354 0.149) 2.376 3.355 ( -0.847 -1.704 -1.148) 2.222 3.355 ( 0.847 -1.704 1.148) 2.222 3.405 ( -0.823 -0.475 -0.539) 1.093 3.405 ( 0.823 -0.475 0.539) 1.093 3.427 ( -0.702 -2.442 -0.089) 2.543 3.427 ( 0.702 -2.442 0.089) 2.543 3.456 ( -0.317 0.245 -1.845) 1.889 3.456 ( 0.317 0.245 1.845) 1.889 3.513 ( -0.330 -0.585 -0.913) 1.134 3.513 ( 0.330 -0.585 0.913) 1.134 3.547 ( -0.338 0.499 -0.823) 1.020 3.547 ( 0.338 0.499 0.823) 1.020 3.577 ( 0.039 -0.369 -0.449) 0.583 3.577 ( -0.039 -0.369 0.449) 0.583 3.597 ( -0.284 -0.809 -0.467) 0.976 3.597 ( 0.284 -0.809 0.467) 0.976 3.655 ( 0.670 -0.654 -0.776) 1.216 3.655 ( -0.670 -0.654 0.776) 1.216 ======================= Grid point 75 (35/40) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( -1.904 6.520 -4.894) 8.372 0.490 ( 1.904 6.520 4.894) 8.372 0.593 ( 0.333 7.042 -5.924) 9.208 0.593 ( -0.333 7.042 5.924) 9.208 0.639 ( 0.310 5.324 -2.889) 6.065 0.639 ( -0.310 5.324 2.889) 6.065 0.774 ( -0.657 1.315 -2.044) 2.517 0.774 ( 0.657 1.315 2.044) 2.517 0.809 ( 3.093 0.490 -4.391) 5.393 0.809 ( -3.093 0.490 4.391) 5.393 0.868 ( 1.043 0.301 -3.460) 3.626 0.868 ( -1.043 0.301 3.460) 3.626 0.922 ( 0.431 2.485 -2.348) 3.445 0.922 ( -0.431 2.485 2.348) 3.445 1.056 ( 0.259 -0.748 -1.002) 1.277 1.056 ( -0.259 -0.748 1.002) 1.277 1.091 ( -0.473 -2.960 -0.324) 3.015 1.091 ( 0.473 -2.960 0.324) 3.015 1.153 ( 0.533 0.054 -1.354) 1.456 1.153 ( -0.533 0.054 1.354) 1.456 1.308 ( 1.279 -0.520 -2.627) 2.968 1.308 ( -1.279 -0.520 2.627) 2.968 1.403 ( -0.428 -1.209 -0.793) 1.508 1.403 ( 0.428 -1.209 0.793) 1.508 1.564 ( -0.437 2.446 -1.357) 2.832 1.564 ( 0.437 2.446 1.357) 2.832 1.636 ( 0.562 4.071 -1.339) 4.323 1.636 ( -0.562 4.071 1.339) 4.323 1.683 ( -0.206 4.137 -0.876) 4.233 1.683 ( 0.206 4.137 0.876) 4.233 1.712 ( 1.132 3.972 -2.369) 4.761 1.712 ( -1.132 3.972 2.369) 4.761 1.808 ( -0.487 2.593 -0.659) 2.719 1.808 ( 0.487 2.593 0.659) 2.719 1.871 ( -3.949 0.698 -2.562) 4.759 1.871 ( 3.949 0.698 2.562) 4.759 2.037 ( 0.293 -1.509 -0.654) 1.671 2.037 ( -0.293 -1.509 0.654) 1.671 2.170 ( -2.021 -0.827 -0.808) 2.328 2.170 ( 2.021 -0.827 0.808) 2.328 2.303 ( -0.939 1.557 -2.505) 3.095 2.303 ( 0.939 1.557 2.505) 3.095 2.378 ( 0.431 -0.479 -2.375) 2.460 2.378 ( -0.431 -0.479 2.375) 2.460 2.482 ( 0.806 1.200 -1.880) 2.371 2.482 ( -0.806 1.200 1.880) 2.371 2.544 ( 0.276 0.084 -0.934) 0.978 2.544 ( -0.276 0.084 0.934) 0.978 2.606 ( -1.003 0.610 -2.160) 2.459 2.606 ( 1.003 0.610 2.160) 2.459 2.630 ( -0.226 -0.522 -0.427) 0.711 2.630 ( 0.226 -0.522 0.427) 0.711 2.675 ( 2.255 1.743 -0.956) 3.007 2.675 ( -2.255 1.743 0.956) 3.007 2.741 ( 0.706 -0.590 -1.121) 1.450 2.741 ( -0.706 -0.590 1.121) 1.450 2.767 ( -0.944 -0.349 -2.097) 2.326 2.767 ( 0.944 -0.349 2.097) 2.326 2.823 ( 0.755 0.820 -1.618) 1.964 2.823 ( -0.755 0.820 1.618) 1.964 2.878 ( -2.084 -0.711 -0.527) 2.264 2.878 ( 2.084 -0.711 0.527) 2.264 2.946 ( 0.682 1.993 -1.253) 2.451 2.946 ( -0.682 1.993 1.253) 2.451 2.996 ( -1.479 0.633 -0.032) 1.610 2.996 ( 1.479 0.633 0.032) 1.610 3.065 ( -1.084 -0.316 -1.556) 1.922 3.065 ( 1.084 -0.316 1.556) 1.922 3.097 ( -0.571 0.318 -0.116) 0.664 3.097 ( 0.571 0.318 0.116) 0.664 3.166 ( -2.001 0.342 -2.821) 3.476 3.166 ( 2.001 0.342 2.821) 3.476 3.205 ( -1.155 -1.613 -1.437) 2.449 3.205 ( 1.155 -1.613 1.437) 2.449 3.236 ( -0.656 0.798 -0.544) 1.167 3.236 ( 0.656 0.798 0.544) 1.167 3.263 ( -0.154 -0.510 -0.750) 0.920 3.263 ( 0.154 -0.510 0.750) 0.920 3.326 ( -1.308 0.752 -1.828) 2.370 3.326 ( 1.308 0.752 1.828) 2.370 3.389 ( -0.656 -3.099 -0.311) 3.183 3.389 ( 0.656 -3.099 0.311) 3.183 3.414 ( -1.351 -1.288 -0.230) 1.881 3.414 ( 1.351 -1.288 0.230) 1.881 3.489 ( -0.375 -0.608 0.038) 0.715 3.489 ( 0.375 -0.608 -0.038) 0.715 3.497 ( -0.426 -1.830 -0.733) 2.017 3.497 ( 0.426 -1.830 0.733) 2.017 3.533 ( -0.874 -0.169 -0.149) 0.902 3.533 ( 0.874 -0.169 0.149) 0.902 3.556 ( 0.406 -0.793 -0.538) 1.041 3.556 ( -0.406 -0.793 0.538) 1.041 3.589 ( -0.558 -0.648 -0.124) 0.864 3.589 ( 0.558 -0.648 0.124) 0.864 3.629 ( -0.262 -0.914 -1.873) 2.101 3.629 ( 0.262 -0.914 1.873) 2.101 ======================= Grid point 77 (36/40) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 2.373 7.526 -1.719) 8.076 0.557 ( 1.892 5.259 1.700) 5.842 0.567 ( 1.113 8.346 -3.695) 9.195 0.606 ( -1.177 5.401 -0.221) 5.532 0.623 ( -1.162 6.422 0.533) 6.548 0.690 ( 2.412 3.596 1.046) 4.455 0.737 ( -4.600 1.370 1.934) 5.175 0.748 ( 0.398 2.957 -0.596) 3.043 0.803 ( 0.115 1.162 -0.917) 1.485 0.831 ( 0.012 0.374 2.528) 2.555 0.866 ( 0.302 0.533 -2.847) 2.912 0.883 ( -0.021 -0.154 0.953) 0.965 0.906 ( 0.524 2.353 -0.976) 2.601 0.926 ( -1.415 2.438 2.719) 3.917 1.060 ( 0.961 0.301 -1.069) 1.469 1.067 ( -0.121 -1.898 0.900) 2.104 1.086 ( 0.513 -3.460 0.626) 3.554 1.103 ( 0.888 -0.984 -0.879) 1.590 1.156 ( -0.452 0.206 1.335) 1.425 1.162 ( 0.889 -2.306 -0.034) 2.472 1.287 ( -0.861 -0.507 -0.841) 1.306 1.308 ( -0.220 -0.522 -0.976) 1.129 1.392 ( -0.095 -1.779 -0.408) 1.827 1.411 ( -0.315 -0.730 0.247) 0.833 1.544 ( 0.054 2.874 -1.064) 3.065 1.577 ( -0.623 2.208 0.716) 2.403 1.622 ( -0.525 3.881 -0.422) 3.939 1.631 ( -0.327 4.067 0.212) 4.085 1.671 ( 0.482 4.587 -0.982) 4.715 1.684 ( -1.024 4.323 1.064) 4.569 1.714 ( -1.227 4.532 1.215) 4.850 1.726 ( 0.810 4.299 -0.556) 4.410 1.780 ( -0.962 1.566 -0.791) 2.001 1.812 ( -0.141 1.610 -0.101) 1.620 1.842 ( 1.091 2.147 0.731) 2.517 1.929 ( -0.046 -1.185 0.703) 1.379 2.041 ( 1.218 -0.946 -1.476) 2.135 2.051 ( 1.147 -0.908 0.785) 1.660 2.125 ( -0.840 0.552 -1.089) 1.481 2.179 ( -0.765 -0.901 -2.425) 2.698 2.279 ( 0.738 1.008 -0.081) 1.252 2.326 ( -0.172 2.318 1.477) 2.754 2.392 ( 1.443 -0.524 2.001) 2.522 2.421 ( 1.994 -0.398 0.365) 2.065 2.475 ( -1.509 1.019 -1.131) 2.144 2.493 ( 0.948 0.767 1.669) 2.067 2.522 ( -0.707 -0.615 0.781) 1.220 2.537 ( -0.386 -1.390 -0.992) 1.751 2.590 ( -0.949 0.726 -1.196) 1.690 2.608 ( -0.728 1.303 0.492) 1.572 2.626 ( 0.727 -0.058 -0.945) 1.194 2.640 ( -0.169 -1.050 0.874) 1.377 2.650 ( -0.899 -0.762 1.492) 1.901 2.672 ( -3.611 -0.895 -1.934) 4.193 2.710 ( 0.211 1.726 0.756) 1.896 2.732 ( 0.772 2.081 -0.635) 2.309 2.755 ( -0.496 0.819 -2.083) 2.292 2.770 ( -0.849 2.046 -0.972) 2.419 2.845 ( 0.758 -1.354 -0.027) 1.552 2.848 ( 2.470 0.711 -0.635) 2.648 2.868 ( 1.593 -1.305 1.124) 2.346 2.914 ( 0.485 1.095 1.191) 1.688 2.925 ( -1.960 -1.088 1.029) 2.467 2.936 ( -0.580 3.459 -0.298) 3.520 3.002 ( 1.106 -0.464 0.970) 1.543 3.047 ( 2.199 0.837 1.605) 2.848 3.053 ( 0.756 0.205 -0.667) 1.028 3.081 ( -1.021 1.174 0.701) 1.707 3.090 ( -0.365 -0.477 0.367) 0.704 3.104 ( -1.654 1.908 -0.942) 2.695 3.131 ( 3.225 -0.350 0.584) 3.296 3.160 ( -1.848 -0.641 -0.831) 2.126 3.194 ( 0.517 -0.555 -0.196) 0.783 3.207 ( -1.748 1.474 -1.201) 2.583 3.236 ( -0.796 1.634 0.179) 1.827 3.254 ( 1.220 -2.139 0.053) 2.463 3.266 ( 0.880 -2.357 0.539) 2.573 3.305 ( 2.921 -0.116 1.888) 3.480 3.318 ( 0.352 -1.125 -0.228) 1.200 3.352 ( -1.456 -0.831 0.317) 1.706 3.370 ( -1.242 -1.419 0.247) 1.902 3.377 ( -0.670 -3.313 -1.947) 3.901 3.386 ( 0.938 -0.484 0.640) 1.234 3.421 ( -0.661 -1.076 -0.272) 1.291 3.471 ( -1.071 -1.104 -1.622) 2.235 3.489 ( 0.204 -1.081 -0.189) 1.116 3.497 ( -0.724 -0.098 0.042) 0.731 3.498 ( 0.183 -1.234 -0.784) 1.473 3.534 ( 0.037 -0.463 0.397) 0.611 3.541 ( -0.067 -1.495 0.148) 1.504 3.556 ( 0.339 -0.831 -0.097) 0.903 3.561 ( 0.928 -0.267 0.182) 0.982 3.579 ( -0.735 -0.593 0.963) 1.348 3.591 ( -0.804 -0.543 -0.328) 1.024 3.619 ( 0.978 -1.044 -0.392) 1.483 3.646 ( 0.046 -1.068 0.671) 1.262 ======================= Grid point 78 (37/40) ======================= q-point: (-0.50 0.29 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -3.757 5.550 -2.061) 7.012 0.532 ( 3.757 5.550 2.061) 7.012 0.588 ( 0.407 6.278 -1.889) 6.569 0.588 ( -0.407 6.278 1.889) 6.569 0.625 ( -1.145 5.435 -2.847) 6.241 0.625 ( 1.145 5.435 2.847) 6.241 0.760 ( 0.150 2.142 -3.002) 3.691 0.760 ( -0.150 2.142 3.002) 3.691 0.816 ( -1.123 2.587 -4.597) 5.394 0.816 ( 1.123 2.587 4.597) 5.394 0.864 ( 0.244 0.150 -4.382) 4.392 0.864 ( -0.244 0.150 4.382) 4.392 0.921 ( 1.796 1.635 -2.428) 3.434 0.921 ( -1.796 1.635 2.428) 3.434 1.066 ( 0.576 -1.877 -0.893) 2.157 1.066 ( -0.576 -1.877 0.893) 2.157 1.105 ( 0.451 -0.590 -2.159) 2.283 1.105 ( -0.451 -0.590 2.159) 2.283 1.162 ( -0.064 -2.104 -1.301) 2.475 1.162 ( 0.064 -2.104 1.301) 2.475 1.288 ( 0.892 -0.248 -2.541) 2.705 1.288 ( -0.892 -0.248 2.541) 2.705 1.397 ( -0.802 -1.293 -0.118) 1.526 1.397 ( 0.802 -1.293 0.118) 1.526 1.556 ( 1.234 2.664 -1.446) 3.272 1.556 ( -1.234 2.664 1.446) 3.272 1.626 ( 0.679 4.129 -0.696) 4.242 1.626 ( -0.679 4.129 0.696) 4.242 1.677 ( 0.625 4.404 -1.337) 4.645 1.677 ( -0.625 4.404 1.337) 4.645 1.708 ( -0.443 3.684 -0.854) 3.807 1.708 ( 0.443 3.684 0.854) 3.807 1.795 ( -1.614 2.983 -0.365) 3.411 1.795 ( 1.614 2.983 0.365) 3.411 1.888 ( -2.764 -1.132 -1.897) 3.538 1.888 ( 2.764 -1.132 1.897) 3.538 2.059 ( 0.522 0.196 -0.981) 1.128 2.059 ( -0.522 0.196 0.981) 1.128 2.137 ( -0.837 -0.249 -2.347) 2.505 2.137 ( 0.837 -0.249 2.347) 2.505 2.312 ( -1.106 1.549 -0.656) 2.014 2.312 ( 1.106 1.549 0.656) 2.014 2.429 ( -1.480 0.460 -1.752) 2.339 2.429 ( 1.480 0.460 1.752) 2.339 2.474 ( -3.712 -0.982 0.325) 3.853 2.474 ( 3.712 -0.982 -0.325) 3.853 2.536 ( -1.785 0.318 -1.843) 2.585 2.536 ( 1.785 0.318 1.843) 2.585 2.583 ( -2.460 -0.904 -2.919) 3.923 2.583 ( 2.460 -0.904 2.919) 3.923 2.628 ( 0.360 -0.066 -1.629) 1.670 2.628 ( -0.360 -0.066 1.629) 1.670 2.649 ( -0.100 -1.302 -0.130) 1.312 2.649 ( 0.100 -1.302 0.130) 1.312 2.719 ( -0.648 2.235 -1.736) 2.903 2.719 ( 0.648 2.235 1.736) 2.903 2.752 ( -0.556 3.512 -1.037) 3.704 2.752 ( 0.556 3.512 1.037) 3.704 2.871 ( -0.408 -2.829 -2.508) 3.802 2.871 ( 0.408 -2.829 2.508) 3.802 2.885 ( 1.760 0.091 -1.882) 2.578 2.885 ( -1.760 0.091 1.882) 2.578 2.931 ( 0.499 2.279 -2.157) 3.177 2.931 ( -0.499 2.279 2.157) 3.177 3.040 ( -2.124 -0.856 -0.858) 2.445 3.040 ( 2.124 -0.856 0.858) 2.445 3.068 ( 0.296 1.478 -1.839) 2.378 3.068 ( -0.296 1.478 1.839) 2.378 3.094 ( -0.305 0.245 -0.140) 0.416 3.094 ( 0.305 0.245 0.140) 0.416 3.155 ( -1.958 1.822 -1.731) 3.186 3.155 ( 1.958 1.822 1.731) 3.186 3.203 ( -1.213 1.235 -1.077) 2.039 3.203 ( 1.213 1.235 1.077) 2.039 3.225 ( -0.216 -1.834 -1.219) 2.213 3.225 ( 0.216 -1.834 1.219) 2.213 3.299 ( -1.574 -2.827 -2.016) 3.812 3.299 ( 1.574 -2.827 2.016) 3.812 3.345 ( 0.531 -1.128 -1.228) 1.750 3.345 ( -0.531 -1.128 1.228) 1.750 3.370 ( 0.857 -2.240 -0.882) 2.555 3.370 ( -0.857 -2.240 0.882) 2.555 3.397 ( -1.048 -0.348 -0.573) 1.244 3.397 ( 1.048 -0.348 0.573) 1.244 3.467 ( -1.005 0.291 -1.443) 1.783 3.467 ( 1.005 0.291 1.443) 1.783 3.495 ( 0.280 -1.219 -0.706) 1.436 3.495 ( -0.280 -1.219 0.706) 1.436 3.537 ( -0.163 -1.302 -0.596) 1.441 3.537 ( 0.163 -1.302 0.596) 1.441 3.569 ( -0.353 -0.525 -0.269) 0.688 3.569 ( 0.353 -0.525 0.269) 0.688 3.578 ( 0.528 -0.641 -1.083) 1.365 3.578 ( -0.528 -0.641 1.083) 1.365 3.639 ( 0.035 -1.055 -0.804) 1.327 3.639 ( -0.035 -1.055 0.804) 1.327 ======================= Grid point 81 (38/40) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -0.702 5.070 -2.144) 5.549 0.610 ( 0.702 5.070 2.144) 5.549 0.682 ( 0.284 0.632 -1.044) 1.253 0.682 ( -0.284 0.632 1.044) 1.253 0.743 ( 0.004 4.409 -1.918) 4.808 0.743 ( -0.004 4.409 1.918) 4.808 0.795 ( -0.999 0.692 -0.963) 1.551 0.795 ( 0.999 0.692 0.963) 1.551 0.827 ( -0.103 2.049 -1.791) 2.723 0.827 ( 0.103 2.049 1.791) 2.723 0.879 ( 1.994 1.273 -3.165) 3.951 0.879 ( -1.994 1.273 3.165) 3.951 0.912 ( 1.412 -3.164 -1.738) 3.876 0.912 ( -1.412 -3.164 1.738) 3.876 0.970 ( 1.267 -4.852 -2.851) 5.769 0.970 ( -1.267 -4.852 2.851) 5.769 1.106 ( -0.518 3.047 -1.508) 3.439 1.106 ( 0.518 3.047 1.508) 3.439 1.244 ( -0.307 5.163 -1.144) 5.297 1.244 ( 0.307 5.163 1.144) 5.297 1.280 ( 0.148 -1.102 -1.534) 1.895 1.280 ( -0.148 -1.102 1.534) 1.895 1.355 ( -1.062 -3.904 -1.137) 4.203 1.355 ( 1.062 -3.904 1.137) 4.203 1.593 ( -0.184 0.689 -0.818) 1.085 1.593 ( 0.184 0.689 0.818) 1.085 1.687 ( 0.313 1.230 -0.507) 1.366 1.687 ( -0.313 1.230 0.507) 1.366 1.738 ( 0.171 1.470 -0.767) 1.667 1.738 ( -0.171 1.470 0.767) 1.667 1.764 ( 0.537 1.352 -1.452) 2.055 1.764 ( -0.537 1.352 1.452) 2.055 1.856 ( -2.864 1.680 -0.735) 3.401 1.856 ( 2.864 1.680 0.735) 3.401 1.877 ( -2.942 -0.050 -1.611) 3.355 1.877 ( 2.942 -0.050 1.611) 3.355 2.013 ( -0.019 -0.745 -0.412) 0.852 2.013 ( 0.019 -0.745 0.412) 0.852 2.157 ( -0.813 -0.464 -0.268) 0.974 2.157 ( 0.813 -0.464 0.268) 0.974 2.337 ( -1.746 1.577 -1.424) 2.750 2.337 ( 1.746 1.577 1.424) 2.750 2.366 ( -0.507 -0.710 -1.286) 1.554 2.366 ( 0.507 -0.710 1.286) 1.554 2.515 ( 0.514 2.101 -1.341) 2.545 2.515 ( -0.514 2.101 1.341) 2.545 2.561 ( 0.404 -0.070 -1.711) 1.759 2.561 ( -0.404 -0.070 1.711) 1.759 2.588 ( -1.526 0.253 -0.904) 1.791 2.588 ( 1.526 0.253 0.904) 1.791 2.623 ( -0.961 -1.371 -0.930) 1.915 2.623 ( 0.961 -1.371 0.930) 1.915 2.699 ( -2.506 0.770 0.158) 2.626 2.699 ( 2.506 0.770 -0.158) 2.626 2.727 ( -2.177 -0.882 -1.786) 2.951 2.727 ( 2.177 -0.882 1.786) 2.951 2.760 ( 0.687 -0.238 -1.394) 1.573 2.760 ( -0.687 -0.238 1.394) 1.573 2.856 ( 0.085 2.171 -0.467) 2.222 2.856 ( -0.085 2.171 0.467) 2.222 2.881 ( -1.781 0.575 -0.320) 1.899 2.881 ( 1.781 0.575 0.320) 1.899 2.952 ( -1.963 -0.832 0.440) 2.177 2.952 ( 1.963 -0.832 -0.440) 2.177 3.007 ( 1.091 0.032 -0.669) 1.280 3.007 ( -1.091 0.032 0.669) 1.280 3.057 ( -0.166 -0.480 -1.074) 1.189 3.057 ( 0.166 -0.480 1.074) 1.189 3.116 ( -0.322 1.353 -0.955) 1.687 3.116 ( 0.322 1.353 0.955) 1.687 3.147 ( -1.337 -1.059 -0.248) 1.724 3.147 ( 1.337 -1.059 0.248) 1.724 3.181 ( 0.832 -0.787 -0.988) 1.513 3.181 ( -0.832 -0.787 0.988) 1.513 3.243 ( 0.332 0.582 -1.217) 1.389 3.243 ( -0.332 0.582 1.217) 1.389 3.279 ( -0.005 1.106 -1.423) 1.802 3.279 ( 0.005 1.106 1.423) 1.802 3.310 ( -0.250 -2.710 -0.466) 2.761 3.310 ( 0.250 -2.710 0.466) 2.761 3.379 ( -0.251 1.120 -1.769) 2.109 3.379 ( 0.251 1.120 1.769) 2.109 3.399 ( -0.449 0.908 -1.024) 1.440 3.399 ( 0.449 0.908 1.024) 1.440 3.449 ( -0.769 -2.553 -0.167) 2.672 3.449 ( 0.769 -2.553 0.167) 2.672 3.490 ( -0.077 0.124 -0.213) 0.258 3.490 ( 0.077 0.124 0.213) 0.258 3.517 ( 0.208 -0.990 -0.375) 1.079 3.517 ( -0.208 -0.990 0.375) 1.079 3.554 ( -0.485 0.651 -0.320) 0.872 3.554 ( 0.485 0.651 0.320) 0.872 3.574 ( -0.547 -0.999 -0.181) 1.153 3.574 ( 0.547 -0.999 0.181) 1.153 3.612 ( -0.031 -0.545 -1.023) 1.159 3.612 ( 0.031 -0.545 1.023) 1.159 ======================= Grid point 83 (39/40) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 0.241 5.366 -0.500) 5.395 0.631 ( -0.134 1.470 -0.005) 1.476 0.679 ( 0.326 2.978 -0.719) 3.081 0.686 ( 1.772 2.190 -1.715) 3.298 0.740 ( -0.582 3.612 0.489) 3.691 0.768 ( -1.774 1.220 -0.367) 2.184 0.782 ( 2.106 3.281 0.095) 3.900 0.802 ( -0.716 2.532 0.325) 2.651 0.822 ( 0.787 1.681 1.081) 2.148 0.853 ( 0.456 3.156 1.869) 3.696 0.872 ( -1.103 -0.301 1.778) 2.113 0.884 ( 0.907 1.697 -1.970) 2.754 0.911 ( -0.448 -2.428 2.681) 3.645 0.925 ( 1.217 -2.151 -1.331) 2.808 0.972 ( 0.690 -5.480 -0.226) 5.528 0.979 ( 0.116 -5.811 0.727) 5.857 1.081 ( -0.496 3.208 -1.634) 3.634 1.108 ( -1.321 1.401 0.337) 1.955 1.229 ( 0.107 5.302 -0.267) 5.310 1.256 ( 0.594 1.317 -0.500) 1.529 1.267 ( -0.631 3.699 -0.380) 3.771 1.280 ( -0.812 -1.696 0.587) 1.970 1.335 ( 0.048 -3.997 -0.324) 4.011 1.370 ( -0.385 -3.783 0.615) 3.852 1.581 ( -0.202 1.238 -0.674) 1.424 1.596 ( -0.709 -0.102 0.591) 0.929 1.679 ( 0.052 1.859 -0.402) 1.902 1.686 ( 0.081 1.263 -0.704) 1.448 1.739 ( 0.240 2.127 -0.512) 2.201 1.745 ( -0.543 1.624 1.385) 2.203 1.774 ( -0.745 1.510 -0.077) 1.686 1.779 ( 0.477 1.051 0.323) 1.199 1.804 ( -0.842 1.104 -0.385) 1.440 1.823 ( 0.235 -0.464 -0.401) 0.657 1.881 ( -1.072 1.672 -0.267) 2.004 1.909 ( -0.706 -1.109 0.002) 1.315 2.031 ( 2.156 0.120 0.158) 2.165 2.040 ( 1.931 -0.568 1.047) 2.269 2.138 ( -0.169 0.887 -1.229) 1.526 2.159 ( -0.169 -1.140 -1.793) 2.131 2.312 ( 0.407 2.078 0.182) 2.125 2.346 ( -0.043 -0.886 1.272) 1.551 2.397 ( 1.967 1.100 1.215) 2.560 2.412 ( 1.099 -0.438 1.687) 2.060 2.499 ( -1.809 0.408 0.955) 2.086 2.512 ( -1.679 -0.970 -0.614) 2.034 2.526 ( 0.549 3.074 -1.335) 3.396 2.538 ( -0.940 2.398 -0.271) 2.589 2.574 ( -0.247 -1.743 -0.824) 1.943 2.600 ( -0.217 -1.902 -2.970) 3.533 2.612 ( -0.115 -0.674 -0.079) 0.688 2.623 ( -1.014 -1.945 -2.905) 3.640 2.655 ( -1.662 1.003 1.276) 2.323 2.669 ( -1.130 0.785 0.908) 1.648 2.744 ( 0.102 1.409 1.294) 1.915 2.764 ( -0.373 -0.423 1.485) 1.588 2.774 ( 2.409 1.757 1.212) 3.219 2.801 ( 1.851 -0.311 1.400) 2.341 2.838 ( -0.650 1.076 -0.368) 1.310 2.853 ( -0.497 0.607 0.136) 0.796 2.869 ( 0.199 1.165 -1.021) 1.562 2.893 ( -0.775 -1.214 -1.051) 1.783 2.934 ( 0.771 0.614 -0.008) 0.986 2.971 ( 0.107 -1.646 -0.047) 1.650 2.997 ( -0.418 0.903 1.472) 1.777 3.014 ( -0.085 -1.344 -0.297) 1.379 3.075 ( 1.689 1.172 0.229) 2.069 3.090 ( 1.508 -0.238 1.171) 1.924 3.106 ( 0.043 0.520 -0.500) 0.722 3.119 ( -1.136 -1.502 -0.493) 1.946 3.131 ( 0.494 1.117 -0.537) 1.334 3.156 ( 0.304 1.657 1.083) 2.002 3.184 ( 0.148 -2.886 0.389) 2.916 3.189 ( 2.164 -0.551 -0.084) 2.235 3.244 ( -0.520 1.894 -1.383) 2.402 3.257 ( -0.775 0.935 -0.683) 1.393 3.278 ( -0.821 0.777 -0.195) 1.146 3.285 ( 1.234 -0.305 1.915) 2.298 3.305 ( 0.665 -1.410 1.278) 2.016 3.316 ( 0.456 -2.689 -0.562) 2.785 3.339 ( -2.466 0.256 0.252) 2.492 3.357 ( -1.125 -0.217 -2.282) 2.554 3.394 ( -0.415 0.276 0.490) 0.699 3.421 ( 0.561 1.702 -0.833) 1.976 3.435 ( -0.031 -2.216 -0.165) 2.222 3.459 ( 0.230 -1.569 -0.506) 1.664 3.486 ( -0.118 0.070 -0.169) 0.218 3.494 ( -0.107 -0.421 -0.948) 1.043 3.513 ( -0.241 -0.806 0.046) 0.842 3.518 ( 0.310 -1.095 0.298) 1.177 3.545 ( -0.567 0.280 0.475) 0.791 3.560 ( -0.947 -1.078 0.673) 1.585 3.572 ( 0.828 0.942 0.563) 1.375 3.595 ( 1.115 -0.745 0.432) 1.409 3.597 ( -0.634 0.312 -0.521) 0.878 3.620 ( 0.079 -1.450 0.038) 1.453 ======================= Grid point 84 (40/40) ======================= q-point: (-0.50 0.43 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -1.021 2.101 -1.500) 2.777 0.609 ( 1.021 2.101 1.500) 2.777 0.693 ( -0.678 4.521 -1.072) 4.696 0.693 ( 0.678 4.521 1.072) 4.696 0.735 ( 0.016 3.043 -1.169) 3.260 0.735 ( -0.016 3.043 1.169) 3.260 0.797 ( 0.388 0.882 -1.073) 1.442 0.797 ( -0.388 0.882 1.073) 1.442 0.851 ( -0.677 1.418 -2.422) 2.887 0.851 ( 0.677 1.418 2.422) 2.887 0.880 ( 0.700 2.907 -2.420) 3.847 0.880 ( -0.700 2.907 2.420) 3.847 0.925 ( 0.256 -1.853 -1.876) 2.649 0.925 ( -0.256 -1.853 1.876) 2.649 0.982 ( 1.238 -5.961 -2.397) 6.543 0.982 ( -1.238 -5.961 2.397) 6.543 1.079 ( -1.058 1.616 0.228) 1.945 1.079 ( 1.058 1.616 -0.228) 1.945 1.245 ( -1.265 3.675 -0.205) 3.893 1.245 ( 1.265 3.675 0.205) 3.893 1.269 ( 0.462 0.366 -1.137) 1.281 1.269 ( -0.462 0.366 1.137) 1.281 1.352 ( -1.302 -3.437 -0.313) 3.689 1.352 ( 1.302 -3.437 0.313) 3.689 1.583 ( 0.871 0.450 -0.556) 1.127 1.583 ( -0.871 0.450 0.556) 1.127 1.683 ( 0.084 1.509 -0.255) 1.533 1.683 ( -0.084 1.509 0.255) 1.533 1.741 ( 0.558 1.942 -0.997) 2.253 1.741 ( -0.558 1.942 0.997) 2.253 1.756 ( 0.666 1.272 -0.467) 1.510 1.756 ( -0.666 1.272 0.467) 1.510 1.840 ( -2.475 1.500 -0.764) 2.993 1.840 ( 2.475 1.500 0.764) 2.993 1.867 ( -2.627 -1.155 -1.359) 3.175 1.867 ( 2.627 -1.155 1.359) 3.175 2.064 ( -0.052 0.209 -0.492) 0.537 2.064 ( 0.052 0.209 0.492) 0.537 2.136 ( -0.377 0.049 -0.912) 0.988 2.136 ( 0.377 0.049 0.912) 0.988 2.343 ( -0.480 1.296 -0.891) 1.645 2.343 ( 0.480 1.296 0.891) 1.645 2.416 ( 0.652 -1.416 -0.921) 1.811 2.416 ( -0.652 -1.416 0.921) 1.811 2.493 ( -0.195 2.600 -2.353) 3.512 2.493 ( 0.195 2.600 2.353) 3.512 2.544 ( -2.122 -1.716 -2.432) 3.655 2.544 ( 2.122 -1.716 2.432) 3.655 2.554 ( -0.742 0.564 -1.924) 2.138 2.554 ( 0.742 0.564 1.924) 2.138 2.609 ( 0.778 -1.410 -1.941) 2.522 2.609 ( -0.778 -1.410 1.941) 2.522 2.655 ( -0.516 1.257 -0.346) 1.403 2.655 ( 0.516 1.257 0.346) 1.403 2.757 ( -0.418 0.064 -0.761) 0.870 2.757 ( 0.418 0.064 0.761) 0.870 2.823 ( -0.801 0.183 -1.321) 1.556 2.823 ( 0.801 0.183 1.321) 1.556 2.833 ( -0.622 3.158 -2.008) 3.794 2.833 ( 0.622 3.158 2.008) 3.794 2.869 ( 0.150 -1.172 -2.488) 2.755 2.869 ( -0.150 -1.172 2.488) 2.755 2.959 ( -0.295 -1.132 -0.612) 1.320 2.959 ( 0.295 -1.132 0.612) 1.320 3.006 ( 0.098 -0.497 -0.796) 0.943 3.006 ( -0.098 -0.497 0.796) 0.943 3.094 ( 0.186 0.828 -1.122) 1.407 3.094 ( -0.186 0.828 1.122) 1.407 3.111 ( -0.155 1.092 -1.355) 1.747 3.111 ( 0.155 1.092 1.355) 1.747 3.154 ( -1.625 -1.937 -1.058) 2.741 3.154 ( 1.625 -1.937 1.058) 2.741 3.198 ( -0.828 0.392 -1.511) 1.767 3.198 ( 0.828 0.392 1.511) 1.767 3.246 ( 0.310 0.425 -0.636) 0.825 3.246 ( -0.310 0.425 0.636) 0.825 3.274 ( -2.786 1.296 -1.676) 3.500 3.274 ( 2.786 1.296 1.676) 3.500 3.313 ( 0.545 -1.452 -1.645) 2.261 3.313 ( -0.545 -1.452 1.645) 2.261 3.341 ( -0.298 -1.046 -0.544) 1.216 3.341 ( 0.298 -1.046 0.544) 1.216 3.397 ( -0.639 -0.108 -1.183) 1.349 3.397 ( 0.639 -0.108 1.183) 1.349 3.460 ( -1.441 -0.435 -1.226) 1.942 3.460 ( 1.441 -0.435 1.226) 1.942 3.473 ( -0.784 -0.859 -0.705) 1.359 3.473 ( 0.784 -0.859 0.705) 1.359 3.521 ( -0.566 -0.163 -0.314) 0.667 3.521 ( 0.566 -0.163 0.314) 0.667 3.548 ( -0.620 -0.937 -0.110) 1.129 3.548 ( 0.620 -0.937 0.110) 1.129 3.585 ( -0.339 0.908 -0.324) 1.022 3.585 ( 0.339 0.908 0.324) 1.022 3.615 ( -0.138 -1.310 -0.781) 1.531 3.615 ( 0.138 -1.310 0.781) 1.531 =================== 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 3/10752 10.0 4.743 9.672 4.387 0.000 -0.100 0.000 3/10752 20.0 1.829 3.880 1.853 0.000 -0.088 0.000 3/10752 30.0 1.041 2.265 1.058 0.000 -0.044 0.000 3/10752 40.0 0.711 1.565 0.719 0.000 -0.025 0.000 3/10752 50.0 0.539 1.191 0.543 0.000 -0.015 0.000 3/10752 60.0 0.435 0.963 0.436 0.000 -0.010 0.000 3/10752 70.0 0.365 0.809 0.366 0.000 -0.007 0.000 3/10752 80.0 0.315 0.699 0.315 0.000 -0.006 0.000 3/10752 90.0 0.277 0.615 0.277 0.000 -0.005 0.000 3/10752 100.0 0.248 0.550 0.248 0.000 -0.004 0.000 3/10752 110.0 0.224 0.497 0.224 0.000 -0.003 0.000 3/10752 120.0 0.205 0.454 0.204 0.000 -0.003 0.000 3/10752 130.0 0.188 0.418 0.188 0.000 -0.002 0.000 3/10752 140.0 0.174 0.387 0.174 0.000 -0.002 0.000 3/10752 150.0 0.163 0.361 0.162 0.000 -0.002 0.000 3/10752 160.0 0.152 0.337 0.152 0.000 -0.002 0.000 3/10752 170.0 0.143 0.317 0.143 0.000 -0.002 0.000 3/10752 180.0 0.135 0.299 0.135 0.000 -0.001 0.000 3/10752 190.0 0.128 0.283 0.127 0.000 -0.001 0.000 3/10752 200.0 0.121 0.269 0.121 0.000 -0.001 0.000 3/10752 210.0 0.115 0.256 0.115 0.000 -0.001 0.000 3/10752 220.0 0.110 0.244 0.110 0.000 -0.001 0.000 3/10752 230.0 0.105 0.233 0.105 0.000 -0.001 0.000 3/10752 240.0 0.101 0.223 0.100 0.000 -0.001 0.000 3/10752 250.0 0.097 0.214 0.096 0.000 -0.001 0.000 3/10752 260.0 0.093 0.206 0.093 0.000 -0.001 0.000 3/10752 270.0 0.090 0.198 0.089 0.000 -0.001 0.000 3/10752 280.0 0.086 0.191 0.086 0.000 -0.001 0.000 3/10752 290.0 0.083 0.185 0.083 0.000 -0.001 0.000 3/10752 300.0 0.081 0.178 0.080 0.000 -0.001 0.000 3/10752 310.0 0.078 0.173 0.078 0.000 -0.001 0.000 3/10752 320.0 0.075 0.167 0.075 0.000 -0.001 0.000 3/10752 330.0 0.073 0.162 0.073 0.000 -0.001 0.000 3/10752 340.0 0.071 0.157 0.071 0.000 -0.001 0.000 3/10752 350.0 0.069 0.153 0.069 0.000 -0.001 0.000 3/10752 360.0 0.067 0.149 0.067 0.000 -0.001 0.000 3/10752 370.0 0.065 0.145 0.065 0.000 -0.001 0.000 3/10752 380.0 0.063 0.141 0.063 0.000 -0.001 0.000 3/10752 390.0 0.062 0.137 0.062 0.000 -0.001 0.000 3/10752 400.0 0.060 0.134 0.060 0.000 -0.001 0.000 3/10752 410.0 0.059 0.130 0.059 0.000 -0.001 0.000 3/10752 420.0 0.057 0.127 0.057 0.000 -0.001 0.000 3/10752 430.0 0.056 0.124 0.056 0.000 -0.001 0.000 3/10752 440.0 0.055 0.121 0.055 0.000 -0.000 0.000 3/10752 450.0 0.054 0.119 0.053 0.000 -0.000 0.000 3/10752 460.0 0.052 0.116 0.052 0.000 -0.000 0.000 3/10752 470.0 0.051 0.114 0.051 0.000 -0.000 0.000 3/10752 480.0 0.050 0.111 0.050 0.000 -0.000 0.000 3/10752 490.0 0.049 0.109 0.049 0.000 -0.000 0.000 3/10752 500.0 0.048 0.107 0.048 0.000 -0.000 0.000 3/10752 510.0 0.047 0.105 0.047 0.000 -0.000 0.000 3/10752 520.0 0.046 0.103 0.046 0.000 -0.000 0.000 3/10752 530.0 0.045 0.101 0.045 0.000 -0.000 0.000 3/10752 540.0 0.045 0.099 0.044 0.000 -0.000 0.000 3/10752 550.0 0.044 0.097 0.044 0.000 -0.000 0.000 3/10752 560.0 0.043 0.095 0.043 0.000 -0.000 0.000 3/10752 570.0 0.042 0.094 0.042 0.000 -0.000 0.000 3/10752 580.0 0.042 0.092 0.041 0.000 -0.000 0.000 3/10752 590.0 0.041 0.091 0.041 0.000 -0.000 0.000 3/10752 600.0 0.040 0.089 0.040 0.000 -0.000 0.000 3/10752 610.0 0.040 0.088 0.039 0.000 -0.000 0.000 3/10752 620.0 0.039 0.086 0.039 0.000 -0.000 0.000 3/10752 630.0 0.038 0.085 0.038 0.000 -0.000 0.000 3/10752 640.0 0.038 0.083 0.038 0.000 -0.000 0.000 3/10752 650.0 0.037 0.082 0.037 0.000 -0.000 0.000 3/10752 660.0 0.037 0.081 0.036 0.000 -0.000 0.000 3/10752 670.0 0.036 0.080 0.036 0.000 -0.000 0.000 3/10752 680.0 0.035 0.079 0.035 0.000 -0.000 0.000 3/10752 690.0 0.035 0.077 0.035 0.000 -0.000 0.000 3/10752 700.0 0.034 0.076 0.034 0.000 -0.000 0.000 3/10752 710.0 0.034 0.075 0.034 0.000 -0.000 0.000 3/10752 720.0 0.033 0.074 0.033 0.000 -0.000 0.000 3/10752 730.0 0.033 0.073 0.033 0.000 -0.000 0.000 3/10752 740.0 0.033 0.072 0.032 0.000 -0.000 0.000 3/10752 750.0 0.032 0.071 0.032 0.000 -0.000 0.000 3/10752 760.0 0.032 0.070 0.032 0.000 -0.000 0.000 3/10752 770.0 0.031 0.069 0.031 0.000 -0.000 0.000 3/10752 780.0 0.031 0.068 0.031 0.000 -0.000 0.000 3/10752 790.0 0.030 0.068 0.030 0.000 -0.000 0.000 3/10752 800.0 0.030 0.067 0.030 0.000 -0.000 0.000 3/10752 810.0 0.030 0.066 0.030 0.000 -0.000 0.000 3/10752 820.0 0.029 0.065 0.029 0.000 -0.000 0.000 3/10752 830.0 0.029 0.064 0.029 0.000 -0.000 0.000 3/10752 840.0 0.029 0.064 0.029 0.000 -0.000 0.000 3/10752 850.0 0.028 0.063 0.028 0.000 -0.000 0.000 3/10752 860.0 0.028 0.062 0.028 0.000 -0.000 0.000 3/10752 870.0 0.028 0.061 0.028 0.000 -0.000 0.000 3/10752 880.0 0.027 0.061 0.027 0.000 -0.000 0.000 3/10752 890.0 0.027 0.060 0.027 0.000 -0.000 0.000 3/10752 900.0 0.027 0.059 0.027 0.000 -0.000 0.000 3/10752 910.0 0.026 0.059 0.026 0.000 -0.000 0.000 3/10752 920.0 0.026 0.058 0.026 0.000 -0.000 0.000 3/10752 930.0 0.026 0.057 0.026 0.000 -0.000 0.000 3/10752 940.0 0.026 0.057 0.026 0.000 -0.000 0.000 3/10752 950.0 0.025 0.056 0.025 0.000 -0.000 0.000 3/10752 960.0 0.025 0.056 0.025 0.000 -0.000 0.000 3/10752 970.0 0.025 0.055 0.025 0.000 -0.000 0.000 3/10752 980.0 0.025 0.054 0.024 0.000 -0.000 0.000 3/10752 990.0 0.024 0.054 0.024 0.000 -0.000 0.000 3/10752 1000.0 0.024 0.053 0.024 0.000 -0.000 0.000 3/10752 Thermal conductivity related properties were written into "kappa-m474.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:06:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|