----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:51:04]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.703942690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.971683360000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.380449770000004 Atomic positions (fractional): *1 S 0.52535780347738 0.25000000000000 0.10868027146361 32.065 2 S 0.47464219652262 0.75000000000000 0.89131972853639 32.065 3 S 0.02535780347738 0.25000000000000 0.39131972853639 32.065 4 S 0.97464219652262 0.75000000000000 0.60868027146361 32.065 *5 S 0.15632950834597 0.00408679571860 0.85501139541420 32.065 6 S 0.84367049165403 0.50408679571860 0.14498860458580 32.065 7 S 0.65632950834597 0.49591320428140 0.64498860458580 32.065 8 S 0.34367049165403 0.99591320428140 0.35501139541420 32.065 9 S 0.84367049165403 0.99591320428140 0.14498860458580 32.065 10 S 0.15632950834597 0.49591320428140 0.85501139541420 32.065 11 S 0.34367049165403 0.50408679571860 0.35501139541420 32.065 12 S 0.65632950834597 0.00408679571860 0.64498860458580 32.065 *13 S 0.71378516559265 0.75000000000000 0.39901969145103 32.065 14 S 0.28621483440735 0.25000000000000 0.60098030854897 32.065 15 S 0.21378516559265 0.75000000000000 0.10098030854897 32.065 16 S 0.78621483440735 0.25000000000000 0.89901969145103 32.065 *17 Rb 0.15683950141453 0.25000000000000 0.10711581703993 85.468 18 Rb 0.84316049858547 0.75000000000000 0.89288418296007 85.468 19 Rb 0.65683950141453 0.25000000000000 0.39288418296007 85.468 20 Rb 0.34316049858547 0.75000000000000 0.60711581703993 85.468 *21 Rb 0.95949858478627 0.25000000000000 0.66534351079098 85.468 22 Rb 0.04050141521373 0.75000000000000 0.33465648920902 85.468 23 Rb 0.45949858478627 0.25000000000000 0.83465648920902 85.468 24 Rb 0.54050141521373 0.75000000000000 0.16534351079098 85.468 *25 W 0.74791327349440 0.25000000000000 0.07364976498436 183.840 26 W 0.25208672650560 0.75000000000000 0.92635023501564 183.840 27 W 0.24791327349440 0.25000000000000 0.42635023501564 183.840 28 W 0.75208672650560 0.75000000000000 0.57364976498436 183.840 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.703942690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.971683360000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.380449770000004 Atomic positions (fractional): *1 S 0.52535780347738 0.25000000000000 0.10868027146361 32.065 > 1 2 S 0.47464219652262 0.75000000000000 0.89131972853639 32.065 > 2 3 S 0.02535780347738 0.25000000000000 0.39131972853639 32.065 > 3 4 S 0.97464219652262 0.75000000000000 0.60868027146361 32.065 > 4 *5 S 0.15632950834597 0.00408679571860 0.85501139541420 32.065 > 5 6 S 0.84367049165403 0.50408679571860 0.14498860458580 32.065 > 6 7 S 0.65632950834597 0.49591320428140 0.64498860458580 32.065 > 7 8 S 0.34367049165403 0.99591320428140 0.35501139541420 32.065 > 8 9 S 0.84367049165403 0.99591320428140 0.14498860458580 32.065 > 9 10 S 0.15632950834597 0.49591320428140 0.85501139541420 32.065 > 10 11 S 0.34367049165403 0.50408679571860 0.35501139541420 32.065 > 11 12 S 0.65632950834597 0.00408679571860 0.64498860458580 32.065 > 12 *13 S 0.71378516559265 0.75000000000000 0.39901969145103 32.065 > 13 14 S 0.28621483440735 0.25000000000000 0.60098030854897 32.065 > 14 15 S 0.21378516559265 0.75000000000000 0.10098030854897 32.065 > 15 16 S 0.78621483440735 0.25000000000000 0.89901969145103 32.065 > 16 *17 Rb 0.15683950141453 0.25000000000000 0.10711581703993 85.468 > 17 18 Rb 0.84316049858547 0.75000000000000 0.89288418296007 85.468 > 18 19 Rb 0.65683950141453 0.25000000000000 0.39288418296007 85.468 > 19 20 Rb 0.34316049858547 0.75000000000000 0.60711581703993 85.468 > 20 *21 Rb 0.95949858478627 0.25000000000000 0.66534351079098 85.468 > 21 22 Rb 0.04050141521373 0.75000000000000 0.33465648920902 85.468 > 22 23 Rb 0.45949858478627 0.25000000000000 0.83465648920902 85.468 > 23 24 Rb 0.54050141521373 0.75000000000000 0.16534351079098 85.468 > 24 *25 W 0.74791327349440 0.25000000000000 0.07364976498436 183.840 > 25 26 W 0.25208672650560 0.75000000000000 0.92635023501564 183.840 > 26 27 W 0.24791327349440 0.25000000000000 0.42635023501564 183.840 > 27 28 W 0.75208672650560 0.75000000000000 0.57364976498436 183.840 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.407885380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.943366720000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.380449770000004 Atomic positions (fractional): *1 S 0.26267890173869 0.12500000000000 0.10868027146361 32.065 > 1 2 S 0.76267890173869 0.12500000000000 0.10868027146361 32.065 > 1 3 S 0.26267890173869 0.62500000000000 0.10868027146361 32.065 > 1 4 S 0.76267890173869 0.62500000000000 0.10868027146361 32.065 > 1 5 S 0.23732109826131 0.37500000000000 0.89131972853639 32.065 > 2 6 S 0.73732109826131 0.37500000000000 0.89131972853639 32.065 > 2 7 S 0.23732109826131 0.87500000000000 0.89131972853639 32.065 > 2 8 S 0.73732109826131 0.87500000000000 0.89131972853639 32.065 > 2 9 S 0.01267890173869 0.12500000000000 0.39131972853639 32.065 > 3 10 S 0.51267890173869 0.12500000000000 0.39131972853639 32.065 > 3 11 S 0.01267890173869 0.62500000000000 0.39131972853639 32.065 > 3 12 S 0.51267890173869 0.62500000000000 0.39131972853639 32.065 > 3 13 S 0.48732109826131 0.37500000000000 0.60868027146361 32.065 > 4 14 S 0.98732109826131 0.37500000000000 0.60868027146361 32.065 > 4 15 S 0.48732109826131 0.87500000000000 0.60868027146361 32.065 > 4 16 S 0.98732109826131 0.87500000000000 0.60868027146361 32.065 > 4 *17 S 0.07816475417298 0.00204339785930 0.85501139541420 32.065 > 5 18 S 0.57816475417298 0.00204339785930 0.85501139541420 32.065 > 5 19 S 0.07816475417298 0.50204339785930 0.85501139541420 32.065 > 5 20 S 0.57816475417298 0.50204339785930 0.85501139541420 32.065 > 5 21 S 0.42183524582702 0.25204339785930 0.14498860458580 32.065 > 6 22 S 0.92183524582702 0.25204339785930 0.14498860458580 32.065 > 6 23 S 0.42183524582702 0.75204339785930 0.14498860458580 32.065 > 6 24 S 0.92183524582702 0.75204339785930 0.14498860458580 32.065 > 6 25 S 0.32816475417298 0.24795660214070 0.64498860458580 32.065 > 7 26 S 0.82816475417298 0.24795660214070 0.64498860458580 32.065 > 7 27 S 0.32816475417298 0.74795660214070 0.64498860458580 32.065 > 7 28 S 0.82816475417298 0.74795660214070 0.64498860458580 32.065 > 7 29 S 0.17183524582702 0.49795660214070 0.35501139541420 32.065 > 8 30 S 0.67183524582702 0.49795660214070 0.35501139541420 32.065 > 8 31 S 0.17183524582702 0.99795660214070 0.35501139541420 32.065 > 8 32 S 0.67183524582702 0.99795660214070 0.35501139541420 32.065 > 8 33 S 0.42183524582702 0.49795660214070 0.14498860458580 32.065 > 9 34 S 0.92183524582702 0.49795660214070 0.14498860458580 32.065 > 9 35 S 0.42183524582702 0.99795660214070 0.14498860458580 32.065 > 9 36 S 0.92183524582702 0.99795660214070 0.14498860458580 32.065 > 9 37 S 0.07816475417298 0.24795660214070 0.85501139541420 32.065 > 10 38 S 0.57816475417298 0.24795660214070 0.85501139541420 32.065 > 10 39 S 0.07816475417298 0.74795660214070 0.85501139541420 32.065 > 10 40 S 0.57816475417298 0.74795660214070 0.85501139541420 32.065 > 10 41 S 0.17183524582702 0.25204339785930 0.35501139541420 32.065 > 11 42 S 0.67183524582702 0.25204339785930 0.35501139541420 32.065 > 11 43 S 0.17183524582702 0.75204339785930 0.35501139541420 32.065 > 11 44 S 0.67183524582702 0.75204339785930 0.35501139541420 32.065 > 11 45 S 0.32816475417298 0.00204339785930 0.64498860458580 32.065 > 12 46 S 0.82816475417298 0.00204339785930 0.64498860458580 32.065 > 12 47 S 0.32816475417298 0.50204339785930 0.64498860458580 32.065 > 12 48 S 0.82816475417298 0.50204339785930 0.64498860458580 32.065 > 12 *49 S 0.35689258279633 0.37500000000000 0.39901969145103 32.065 > 13 50 S 0.85689258279632 0.37500000000000 0.39901969145103 32.065 > 13 51 S 0.35689258279633 0.87500000000000 0.39901969145103 32.065 > 13 52 S 0.85689258279632 0.87500000000000 0.39901969145103 32.065 > 13 53 S 0.14310741720368 0.12500000000000 0.60098030854897 32.065 > 14 54 S 0.64310741720368 0.12500000000000 0.60098030854897 32.065 > 14 55 S 0.14310741720368 0.62500000000000 0.60098030854897 32.065 > 14 56 S 0.64310741720368 0.62500000000000 0.60098030854897 32.065 > 14 57 S 0.10689258279633 0.37500000000000 0.10098030854897 32.065 > 15 58 S 0.60689258279632 0.37500000000000 0.10098030854897 32.065 > 15 59 S 0.10689258279633 0.87500000000000 0.10098030854897 32.065 > 15 60 S 0.60689258279632 0.87500000000000 0.10098030854897 32.065 > 15 61 S 0.39310741720367 0.12500000000000 0.89901969145103 32.065 > 16 62 S 0.89310741720368 0.12500000000000 0.89901969145103 32.065 > 16 63 S 0.39310741720367 0.62500000000000 0.89901969145103 32.065 > 16 64 S 0.89310741720368 0.62500000000000 0.89901969145103 32.065 > 16 *65 Rb 0.07841975070727 0.12500000000000 0.10711581703993 85.468 > 17 66 Rb 0.57841975070727 0.12500000000000 0.10711581703993 85.468 > 17 67 Rb 0.07841975070727 0.62500000000000 0.10711581703993 85.468 > 17 68 Rb 0.57841975070727 0.62500000000000 0.10711581703993 85.468 > 17 69 Rb 0.42158024929273 0.37500000000000 0.89288418296007 85.468 > 18 70 Rb 0.92158024929273 0.37500000000000 0.89288418296007 85.468 > 18 71 Rb 0.42158024929273 0.87500000000000 0.89288418296007 85.468 > 18 72 Rb 0.92158024929273 0.87500000000000 0.89288418296007 85.468 > 18 73 Rb 0.32841975070727 0.12500000000000 0.39288418296007 85.468 > 19 74 Rb 0.82841975070727 0.12500000000000 0.39288418296007 85.468 > 19 75 Rb 0.32841975070727 0.62500000000000 0.39288418296007 85.468 > 19 76 Rb 0.82841975070727 0.62500000000000 0.39288418296007 85.468 > 19 77 Rb 0.17158024929273 0.37500000000000 0.60711581703993 85.468 > 20 78 Rb 0.67158024929273 0.37500000000000 0.60711581703993 85.468 > 20 79 Rb 0.17158024929273 0.87500000000000 0.60711581703993 85.468 > 20 80 Rb 0.67158024929273 0.87500000000000 0.60711581703993 85.468 > 20 *81 Rb 0.47974929239313 0.12500000000000 0.66534351079098 85.468 > 21 82 Rb 0.97974929239313 0.12500000000000 0.66534351079098 85.468 > 21 83 Rb 0.47974929239313 0.62500000000000 0.66534351079098 85.468 > 21 84 Rb 0.97974929239313 0.62500000000000 0.66534351079098 85.468 > 21 85 Rb 0.02025070760687 0.37500000000000 0.33465648920902 85.468 > 22 86 Rb 0.52025070760687 0.37500000000000 0.33465648920902 85.468 > 22 87 Rb 0.02025070760687 0.87500000000000 0.33465648920902 85.468 > 22 88 Rb 0.52025070760687 0.87500000000000 0.33465648920902 85.468 > 22 89 Rb 0.22974929239313 0.12500000000000 0.83465648920902 85.468 > 23 90 Rb 0.72974929239313 0.12500000000000 0.83465648920902 85.468 > 23 91 Rb 0.22974929239313 0.62500000000000 0.83465648920902 85.468 > 23 92 Rb 0.72974929239313 0.62500000000000 0.83465648920902 85.468 > 23 93 Rb 0.27025070760687 0.37500000000000 0.16534351079098 85.468 > 24 94 Rb 0.77025070760687 0.37500000000000 0.16534351079098 85.468 > 24 95 Rb 0.27025070760687 0.87500000000000 0.16534351079098 85.468 > 24 96 Rb 0.77025070760687 0.87500000000000 0.16534351079098 85.468 > 24 *97 W 0.37395663674720 0.12500000000000 0.07364976498436 183.840 > 25 98 W 0.87395663674720 0.12500000000000 0.07364976498436 183.840 > 25 99 W 0.37395663674720 0.62500000000000 0.07364976498436 183.840 > 25 100 W 0.87395663674720 0.62500000000000 0.07364976498436 183.840 > 25 101 W 0.12604336325280 0.37500000000000 0.92635023501564 183.840 > 26 102 W 0.62604336325280 0.37500000000000 0.92635023501564 183.840 > 26 103 W 0.12604336325280 0.87500000000000 0.92635023501564 183.840 > 26 104 W 0.62604336325280 0.87500000000000 0.92635023501564 183.840 > 26 105 W 0.12395663674720 0.12500000000000 0.42635023501564 183.840 > 27 106 W 0.62395663674720 0.12500000000000 0.42635023501564 183.840 > 27 107 W 0.12395663674720 0.62500000000000 0.42635023501564 183.840 > 27 108 W 0.62395663674720 0.62500000000000 0.42635023501564 183.840 > 27 109 W 0.37604336325280 0.37500000000000 0.57364976498436 183.840 > 28 110 W 0.87604336325280 0.37500000000000 0.57364976498436 183.840 > 28 111 W 0.37604336325280 0.87500000000000 0.57364976498436 183.840 > 28 112 W 0.87604336325280 0.87500000000000 0.57364976498436 183.840 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0647446 0.0000000 0.0000000 0.0000000 4.4363658 0.0000000 0.0000000 0.0000000 4.2019042 -------------------------- Born effective charges -------------------------- 1 S -2.6672611 0.0000000 0.2887444 0.0000000 -0.4270882 0.0000000 0.3745674 0.0000000 -0.5284628 2 S -2.6672611 0.0000000 0.2887444 0.0000000 -0.4270882 0.0000000 0.3745674 0.0000000 -0.5284628 3 S -2.6672611 0.0000000 -0.2887444 0.0000000 -0.4270882 0.0000000 -0.3745674 0.0000000 -0.5284628 4 S -2.6672611 0.0000000 -0.2887444 0.0000000 -0.4270882 0.0000000 -0.3745674 0.0000000 -0.5284628 5 S -0.8413816 0.6765451 -0.4178005 0.7946483 -2.0656036 0.7638185 -0.3283191 0.7194092 -0.7446394 6 S -0.8413816 -0.6765451 -0.4178005 -0.7946483 -2.0656036 -0.7638185 -0.3283191 -0.7194092 -0.7446394 7 S -0.8413816 -0.6765451 0.4178005 -0.7946483 -2.0656036 0.7638185 0.3283191 0.7194092 -0.7446394 8 S -0.8413816 0.6765451 0.4178005 0.7946483 -2.0656036 -0.7638185 0.3283191 -0.7194092 -0.7446394 9 S -0.8413816 0.6765451 -0.4178005 0.7946483 -2.0656036 0.7638185 -0.3283191 0.7194092 -0.7446394 10 S -0.8413816 -0.6765451 -0.4178005 -0.7946483 -2.0656036 -0.7638185 -0.3283191 -0.7194092 -0.7446394 11 S -0.8413816 -0.6765451 0.4178005 -0.7946483 -2.0656036 0.7638185 0.3283191 0.7194092 -0.7446394 12 S -0.8413816 0.6765451 0.4178005 0.7946483 -2.0656036 -0.7638185 0.3283191 -0.7194092 -0.7446394 13 S -0.5330660 0.0000000 -0.4590942 0.0000000 -0.5198588 0.0000000 -0.3152909 0.0000000 -2.6492519 14 S -0.5330660 0.0000000 -0.4590942 0.0000000 -0.5198588 0.0000000 -0.3152909 0.0000000 -2.6492519 15 S -0.5330660 0.0000000 0.4590942 0.0000000 -0.5198588 0.0000000 0.3152909 0.0000000 -2.6492519 16 S -0.5330660 0.0000000 0.4590942 0.0000000 -0.5198588 0.0000000 0.3152909 0.0000000 -2.6492519 17 Rb 1.4267752 0.0000000 -0.0095869 0.0000000 1.1966650 0.0000000 -0.0039860 0.0000000 1.2114144 18 Rb 1.4267752 0.0000000 -0.0095869 0.0000000 1.1966650 0.0000000 -0.0039860 0.0000000 1.2114144 19 Rb 1.4267752 0.0000000 0.0095869 0.0000000 1.1966650 0.0000000 0.0039860 0.0000000 1.2114144 20 Rb 1.4267752 0.0000000 0.0095869 0.0000000 1.1966650 0.0000000 0.0039860 0.0000000 1.2114144 21 Rb 1.2137336 0.0000000 -0.0736188 0.0000000 1.4394152 0.0000000 -0.1412137 0.0000000 1.3897365 22 Rb 1.2137336 0.0000000 -0.0736188 0.0000000 1.4394152 0.0000000 -0.1412137 0.0000000 1.3897365 23 Rb 1.2137336 0.0000000 0.0736188 0.0000000 1.4394152 0.0000000 0.1412137 0.0000000 1.3897365 24 Rb 1.2137336 0.0000000 0.0736188 0.0000000 1.4394152 0.0000000 0.1412137 0.0000000 1.3897365 25 W 2.2425813 0.0000000 -0.0775244 0.0000000 2.4420741 0.0000000 -0.0065459 0.0000000 2.0658426 26 W 2.2425813 0.0000000 -0.0775244 0.0000000 2.4420741 0.0000000 -0.0065459 0.0000000 2.0658426 27 W 2.2425813 0.0000000 0.0775244 0.0000000 2.4420741 0.0000000 0.0065459 0.0000000 2.0658426 28 W 2.2425813 0.0000000 0.0775244 0.0000000 2.4420741 0.0000000 0.0065459 0.0000000 2.0658426 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 0.442 Solver_block: 200 / 480 - Time: 0.421 Solver_block: 300 / 480 - Time: 0.417 Solver_block: 400 / 480 - Time: 0.417 Solver_block: 480 / 480 - Time: 0.362 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.099 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:51:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:51:30]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.703942690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.971683360000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.380449770000004 Atomic positions (fractional): 1 S 0.52535780347738 0.25000000000000 0.10868027146361 32.065 2 S 0.47464219652262 0.75000000000000 0.89131972853639 32.065 3 S 0.02535780347738 0.25000000000000 0.39131972853639 32.065 4 S 0.97464219652262 0.75000000000000 0.60868027146361 32.065 5 S 0.15632950834597 0.00408679571860 0.85501139541420 32.065 6 S 0.84367049165403 0.50408679571860 0.14498860458580 32.065 7 S 0.65632950834597 0.49591320428140 0.64498860458580 32.065 8 S 0.34367049165403 0.99591320428140 0.35501139541420 32.065 9 S 0.84367049165403 0.99591320428140 0.14498860458580 32.065 10 S 0.15632950834597 0.49591320428140 0.85501139541420 32.065 11 S 0.34367049165403 0.50408679571860 0.35501139541420 32.065 12 S 0.65632950834597 0.00408679571860 0.64498860458580 32.065 13 S 0.71378516559265 0.75000000000000 0.39901969145103 32.065 14 S 0.28621483440735 0.25000000000000 0.60098030854897 32.065 15 S 0.21378516559265 0.75000000000000 0.10098030854897 32.065 16 S 0.78621483440735 0.25000000000000 0.89901969145103 32.065 17 Rb 0.15683950141453 0.25000000000000 0.10711581703993 85.468 18 Rb 0.84316049858547 0.75000000000000 0.89288418296007 85.468 19 Rb 0.65683950141453 0.25000000000000 0.39288418296007 85.468 20 Rb 0.34316049858547 0.75000000000000 0.60711581703993 85.468 21 Rb 0.95949858478627 0.25000000000000 0.66534351079098 85.468 22 Rb 0.04050141521373 0.75000000000000 0.33465648920902 85.468 23 Rb 0.45949858478627 0.25000000000000 0.83465648920902 85.468 24 Rb 0.54050141521373 0.75000000000000 0.16534351079098 85.468 25 W 0.74791327349440 0.25000000000000 0.07364976498436 183.840 26 W 0.25208672650560 0.75000000000000 0.92635023501564 183.840 27 W 0.24791327349440 0.25000000000000 0.42635023501564 183.840 28 W 0.75208672650560 0.75000000000000 0.57364976498436 183.840 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.407885380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.943366720000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.380449770000004 Atomic positions (fractional): 1 S 0.26267890173869 0.12500000000000 0.10868027146361 32.065 > 1 2 S 0.76267890173869 0.12500000000000 0.10868027146361 32.065 > 1 3 S 0.26267890173869 0.62500000000000 0.10868027146361 32.065 > 1 4 S 0.76267890173869 0.62500000000000 0.10868027146361 32.065 > 1 5 S 0.23732109826131 0.37500000000000 0.89131972853639 32.065 > 5 6 S 0.73732109826131 0.37500000000000 0.89131972853639 32.065 > 5 7 S 0.23732109826131 0.87500000000000 0.89131972853639 32.065 > 5 8 S 0.73732109826131 0.87500000000000 0.89131972853639 32.065 > 5 9 S 0.01267890173869 0.12500000000000 0.39131972853639 32.065 > 9 10 S 0.51267890173869 0.12500000000000 0.39131972853639 32.065 > 9 11 S 0.01267890173869 0.62500000000000 0.39131972853639 32.065 > 9 12 S 0.51267890173869 0.62500000000000 0.39131972853639 32.065 > 9 13 S 0.48732109826131 0.37500000000000 0.60868027146361 32.065 > 13 14 S 0.98732109826131 0.37500000000000 0.60868027146361 32.065 > 13 15 S 0.48732109826131 0.87500000000000 0.60868027146361 32.065 > 13 16 S 0.98732109826131 0.87500000000000 0.60868027146361 32.065 > 13 17 S 0.07816475417298 0.00204339785930 0.85501139541420 32.065 > 17 18 S 0.57816475417298 0.00204339785930 0.85501139541420 32.065 > 17 19 S 0.07816475417298 0.50204339785930 0.85501139541420 32.065 > 17 20 S 0.57816475417298 0.50204339785930 0.85501139541420 32.065 > 17 21 S 0.42183524582702 0.25204339785930 0.14498860458580 32.065 > 21 22 S 0.92183524582702 0.25204339785930 0.14498860458580 32.065 > 21 23 S 0.42183524582702 0.75204339785930 0.14498860458580 32.065 > 21 24 S 0.92183524582702 0.75204339785930 0.14498860458580 32.065 > 21 25 S 0.32816475417298 0.24795660214070 0.64498860458580 32.065 > 25 26 S 0.82816475417298 0.24795660214070 0.64498860458580 32.065 > 25 27 S 0.32816475417298 0.74795660214070 0.64498860458580 32.065 > 25 28 S 0.82816475417298 0.74795660214070 0.64498860458580 32.065 > 25 29 S 0.17183524582702 0.49795660214070 0.35501139541420 32.065 > 29 30 S 0.67183524582702 0.49795660214070 0.35501139541420 32.065 > 29 31 S 0.17183524582702 0.99795660214070 0.35501139541420 32.065 > 29 32 S 0.67183524582702 0.99795660214070 0.35501139541420 32.065 > 29 33 S 0.42183524582702 0.49795660214070 0.14498860458580 32.065 > 33 34 S 0.92183524582702 0.49795660214070 0.14498860458580 32.065 > 33 35 S 0.42183524582702 0.99795660214070 0.14498860458580 32.065 > 33 36 S 0.92183524582702 0.99795660214070 0.14498860458580 32.065 > 33 37 S 0.07816475417298 0.24795660214070 0.85501139541420 32.065 > 37 38 S 0.57816475417298 0.24795660214070 0.85501139541420 32.065 > 37 39 S 0.07816475417298 0.74795660214070 0.85501139541420 32.065 > 37 40 S 0.57816475417298 0.74795660214070 0.85501139541420 32.065 > 37 41 S 0.17183524582702 0.25204339785930 0.35501139541420 32.065 > 41 42 S 0.67183524582702 0.25204339785930 0.35501139541420 32.065 > 41 43 S 0.17183524582702 0.75204339785930 0.35501139541420 32.065 > 41 44 S 0.67183524582702 0.75204339785930 0.35501139541420 32.065 > 41 45 S 0.32816475417298 0.00204339785930 0.64498860458580 32.065 > 45 46 S 0.82816475417298 0.00204339785930 0.64498860458580 32.065 > 45 47 S 0.32816475417298 0.50204339785930 0.64498860458580 32.065 > 45 48 S 0.82816475417298 0.50204339785930 0.64498860458580 32.065 > 45 49 S 0.35689258279633 0.37500000000000 0.39901969145103 32.065 > 49 50 S 0.85689258279632 0.37500000000000 0.39901969145103 32.065 > 49 51 S 0.35689258279633 0.87500000000000 0.39901969145103 32.065 > 49 52 S 0.85689258279632 0.87500000000000 0.39901969145103 32.065 > 49 53 S 0.14310741720368 0.12500000000000 0.60098030854897 32.065 > 53 54 S 0.64310741720368 0.12500000000000 0.60098030854897 32.065 > 53 55 S 0.14310741720368 0.62500000000000 0.60098030854897 32.065 > 53 56 S 0.64310741720368 0.62500000000000 0.60098030854897 32.065 > 53 57 S 0.10689258279633 0.37500000000000 0.10098030854897 32.065 > 57 58 S 0.60689258279632 0.37500000000000 0.10098030854897 32.065 > 57 59 S 0.10689258279633 0.87500000000000 0.10098030854897 32.065 > 57 60 S 0.60689258279632 0.87500000000000 0.10098030854897 32.065 > 57 61 S 0.39310741720367 0.12500000000000 0.89901969145103 32.065 > 61 62 S 0.89310741720368 0.12500000000000 0.89901969145103 32.065 > 61 63 S 0.39310741720367 0.62500000000000 0.89901969145103 32.065 > 61 64 S 0.89310741720368 0.62500000000000 0.89901969145103 32.065 > 61 65 Rb 0.07841975070727 0.12500000000000 0.10711581703993 85.468 > 65 66 Rb 0.57841975070727 0.12500000000000 0.10711581703993 85.468 > 65 67 Rb 0.07841975070727 0.62500000000000 0.10711581703993 85.468 > 65 68 Rb 0.57841975070727 0.62500000000000 0.10711581703993 85.468 > 65 69 Rb 0.42158024929273 0.37500000000000 0.89288418296007 85.468 > 69 70 Rb 0.92158024929273 0.37500000000000 0.89288418296007 85.468 > 69 71 Rb 0.42158024929273 0.87500000000000 0.89288418296007 85.468 > 69 72 Rb 0.92158024929273 0.87500000000000 0.89288418296007 85.468 > 69 73 Rb 0.32841975070727 0.12500000000000 0.39288418296007 85.468 > 73 74 Rb 0.82841975070727 0.12500000000000 0.39288418296007 85.468 > 73 75 Rb 0.32841975070727 0.62500000000000 0.39288418296007 85.468 > 73 76 Rb 0.82841975070727 0.62500000000000 0.39288418296007 85.468 > 73 77 Rb 0.17158024929273 0.37500000000000 0.60711581703993 85.468 > 77 78 Rb 0.67158024929273 0.37500000000000 0.60711581703993 85.468 > 77 79 Rb 0.17158024929273 0.87500000000000 0.60711581703993 85.468 > 77 80 Rb 0.67158024929273 0.87500000000000 0.60711581703993 85.468 > 77 81 Rb 0.47974929239313 0.12500000000000 0.66534351079098 85.468 > 81 82 Rb 0.97974929239313 0.12500000000000 0.66534351079098 85.468 > 81 83 Rb 0.47974929239313 0.62500000000000 0.66534351079098 85.468 > 81 84 Rb 0.97974929239313 0.62500000000000 0.66534351079098 85.468 > 81 85 Rb 0.02025070760687 0.37500000000000 0.33465648920902 85.468 > 85 86 Rb 0.52025070760687 0.37500000000000 0.33465648920902 85.468 > 85 87 Rb 0.02025070760687 0.87500000000000 0.33465648920902 85.468 > 85 88 Rb 0.52025070760687 0.87500000000000 0.33465648920902 85.468 > 85 89 Rb 0.22974929239313 0.12500000000000 0.83465648920902 85.468 > 89 90 Rb 0.72974929239313 0.12500000000000 0.83465648920902 85.468 > 89 91 Rb 0.22974929239313 0.62500000000000 0.83465648920902 85.468 > 89 92 Rb 0.72974929239313 0.62500000000000 0.83465648920902 85.468 > 89 93 Rb 0.27025070760687 0.37500000000000 0.16534351079098 85.468 > 93 94 Rb 0.77025070760687 0.37500000000000 0.16534351079098 85.468 > 93 95 Rb 0.27025070760687 0.87500000000000 0.16534351079098 85.468 > 93 96 Rb 0.77025070760687 0.87500000000000 0.16534351079098 85.468 > 93 97 W 0.37395663674720 0.12500000000000 0.07364976498436 183.840 > 97 98 W 0.87395663674720 0.12500000000000 0.07364976498436 183.840 > 97 99 W 0.37395663674720 0.62500000000000 0.07364976498436 183.840 > 97 100 W 0.87395663674720 0.62500000000000 0.07364976498436 183.840 > 97 101 W 0.12604336325280 0.37500000000000 0.92635023501564 183.840 > 101 102 W 0.62604336325280 0.37500000000000 0.92635023501564 183.840 > 101 103 W 0.12604336325280 0.87500000000000 0.92635023501564 183.840 > 101 104 W 0.62604336325280 0.87500000000000 0.92635023501564 183.840 > 101 105 W 0.12395663674720 0.12500000000000 0.42635023501564 183.840 > 105 106 W 0.62395663674720 0.12500000000000 0.42635023501564 183.840 > 105 107 W 0.12395663674720 0.62500000000000 0.42635023501564 183.840 > 105 108 W 0.62395663674720 0.62500000000000 0.42635023501564 183.840 > 105 109 W 0.37604336325280 0.37500000000000 0.57364976498436 183.840 > 109 110 W 0.87604336325280 0.37500000000000 0.57364976498436 183.840 > 109 111 W 0.37604336325280 0.87500000000000 0.57364976498436 183.840 > 109 112 W 0.87604336325280 0.87500000000000 0.57364976498436 183.840 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0647446 0.0000000 0.0000000 0.0000000 4.4363658 0.0000000 0.0000000 0.0000000 4.2019042 -------------------------- Born effective charges -------------------------- 1 S -2.6672611 0.0000000 0.2887444 0.0000000 -0.4270882 0.0000000 0.3745674 0.0000000 -0.5284628 2 S -2.6672611 0.0000000 0.2887444 0.0000000 -0.4270882 0.0000000 0.3745674 0.0000000 -0.5284628 3 S -2.6672611 0.0000000 -0.2887444 0.0000000 -0.4270882 0.0000000 -0.3745674 0.0000000 -0.5284628 4 S -2.6672611 0.0000000 -0.2887444 0.0000000 -0.4270882 0.0000000 -0.3745674 0.0000000 -0.5284628 5 S -0.8413816 0.6765451 -0.4178005 0.7946483 -2.0656036 0.7638185 -0.3283191 0.7194092 -0.7446394 6 S -0.8413816 -0.6765451 -0.4178005 -0.7946483 -2.0656036 -0.7638185 -0.3283191 -0.7194092 -0.7446394 7 S -0.8413816 -0.6765451 0.4178005 -0.7946483 -2.0656036 0.7638185 0.3283191 0.7194092 -0.7446394 8 S -0.8413816 0.6765451 0.4178005 0.7946483 -2.0656036 -0.7638185 0.3283191 -0.7194092 -0.7446394 9 S -0.8413816 0.6765451 -0.4178005 0.7946483 -2.0656036 0.7638185 -0.3283191 0.7194092 -0.7446394 10 S -0.8413816 -0.6765451 -0.4178005 -0.7946483 -2.0656036 -0.7638185 -0.3283191 -0.7194092 -0.7446394 11 S -0.8413816 -0.6765451 0.4178005 -0.7946483 -2.0656036 0.7638185 0.3283191 0.7194092 -0.7446394 12 S -0.8413816 0.6765451 0.4178005 0.7946483 -2.0656036 -0.7638185 0.3283191 -0.7194092 -0.7446394 13 S -0.5330660 0.0000000 -0.4590942 0.0000000 -0.5198588 0.0000000 -0.3152909 0.0000000 -2.6492519 14 S -0.5330660 0.0000000 -0.4590942 0.0000000 -0.5198588 0.0000000 -0.3152909 0.0000000 -2.6492519 15 S -0.5330660 0.0000000 0.4590942 0.0000000 -0.5198588 0.0000000 0.3152909 0.0000000 -2.6492519 16 S -0.5330660 0.0000000 0.4590942 0.0000000 -0.5198588 0.0000000 0.3152909 0.0000000 -2.6492519 17 Rb 1.4267752 0.0000000 -0.0095869 0.0000000 1.1966650 0.0000000 -0.0039860 0.0000000 1.2114144 18 Rb 1.4267752 0.0000000 -0.0095869 0.0000000 1.1966650 0.0000000 -0.0039860 0.0000000 1.2114144 19 Rb 1.4267752 0.0000000 0.0095869 0.0000000 1.1966650 0.0000000 0.0039860 0.0000000 1.2114144 20 Rb 1.4267752 0.0000000 0.0095869 0.0000000 1.1966650 0.0000000 0.0039860 0.0000000 1.2114144 21 Rb 1.2137336 0.0000000 -0.0736188 0.0000000 1.4394152 0.0000000 -0.1412137 0.0000000 1.3897365 22 Rb 1.2137336 0.0000000 -0.0736188 0.0000000 1.4394152 0.0000000 -0.1412137 0.0000000 1.3897365 23 Rb 1.2137336 0.0000000 0.0736188 0.0000000 1.4394152 0.0000000 0.1412137 0.0000000 1.3897365 24 Rb 1.2137336 0.0000000 0.0736188 0.0000000 1.4394152 0.0000000 0.1412137 0.0000000 1.3897365 25 W 2.2425813 0.0000000 -0.0775244 0.0000000 2.4420741 0.0000000 -0.0065459 0.0000000 2.0658426 26 W 2.2425813 0.0000000 -0.0775244 0.0000000 2.4420741 0.0000000 -0.0065459 0.0000000 2.0658426 27 W 2.2425813 0.0000000 0.0775244 0.0000000 2.4420741 0.0000000 0.0065459 0.0000000 2.0658426 28 W 2.2425813 0.0000000 0.0775244 0.0000000 2.4420741 0.0000000 0.0065459 0.0000000 2.0658426 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (yxy) 0.00000002 (yxy) 0.00000002 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:51:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:51:56]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.703942690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.971683360000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.380449770000004 Atomic positions (fractional): 1 S 0.52535780347738 0.25000000000000 0.10868027146361 32.065 2 S 0.47464219652262 0.75000000000000 0.89131972853639 32.065 3 S 0.02535780347738 0.25000000000000 0.39131972853639 32.065 4 S 0.97464219652262 0.75000000000000 0.60868027146361 32.065 5 S 0.15632950834597 0.00408679571860 0.85501139541420 32.065 6 S 0.84367049165403 0.50408679571860 0.14498860458580 32.065 7 S 0.65632950834597 0.49591320428140 0.64498860458580 32.065 8 S 0.34367049165403 0.99591320428140 0.35501139541420 32.065 9 S 0.84367049165403 0.99591320428140 0.14498860458580 32.065 10 S 0.15632950834597 0.49591320428140 0.85501139541420 32.065 11 S 0.34367049165403 0.50408679571860 0.35501139541420 32.065 12 S 0.65632950834597 0.00408679571860 0.64498860458580 32.065 13 S 0.71378516559265 0.75000000000000 0.39901969145103 32.065 14 S 0.28621483440735 0.25000000000000 0.60098030854897 32.065 15 S 0.21378516559265 0.75000000000000 0.10098030854897 32.065 16 S 0.78621483440735 0.25000000000000 0.89901969145103 32.065 17 Rb 0.15683950141453 0.25000000000000 0.10711581703993 85.468 18 Rb 0.84316049858547 0.75000000000000 0.89288418296007 85.468 19 Rb 0.65683950141453 0.25000000000000 0.39288418296007 85.468 20 Rb 0.34316049858547 0.75000000000000 0.60711581703993 85.468 21 Rb 0.95949858478627 0.25000000000000 0.66534351079098 85.468 22 Rb 0.04050141521373 0.75000000000000 0.33465648920902 85.468 23 Rb 0.45949858478627 0.25000000000000 0.83465648920902 85.468 24 Rb 0.54050141521373 0.75000000000000 0.16534351079098 85.468 25 W 0.74791327349440 0.25000000000000 0.07364976498436 183.840 26 W 0.25208672650560 0.75000000000000 0.92635023501564 183.840 27 W 0.24791327349440 0.25000000000000 0.42635023501564 183.840 28 W 0.75208672650560 0.75000000000000 0.57364976498436 183.840 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.407885380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.943366720000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.380449770000004 Atomic positions (fractional): 1 S 0.26267890173869 0.12500000000000 0.10868027146361 32.065 > 1 2 S 0.76267890173869 0.12500000000000 0.10868027146361 32.065 > 1 3 S 0.26267890173869 0.62500000000000 0.10868027146361 32.065 > 1 4 S 0.76267890173869 0.62500000000000 0.10868027146361 32.065 > 1 5 S 0.23732109826131 0.37500000000000 0.89131972853639 32.065 > 5 6 S 0.73732109826131 0.37500000000000 0.89131972853639 32.065 > 5 7 S 0.23732109826131 0.87500000000000 0.89131972853639 32.065 > 5 8 S 0.73732109826131 0.87500000000000 0.89131972853639 32.065 > 5 9 S 0.01267890173869 0.12500000000000 0.39131972853639 32.065 > 9 10 S 0.51267890173869 0.12500000000000 0.39131972853639 32.065 > 9 11 S 0.01267890173869 0.62500000000000 0.39131972853639 32.065 > 9 12 S 0.51267890173869 0.62500000000000 0.39131972853639 32.065 > 9 13 S 0.48732109826131 0.37500000000000 0.60868027146361 32.065 > 13 14 S 0.98732109826131 0.37500000000000 0.60868027146361 32.065 > 13 15 S 0.48732109826131 0.87500000000000 0.60868027146361 32.065 > 13 16 S 0.98732109826131 0.87500000000000 0.60868027146361 32.065 > 13 17 S 0.07816475417298 0.00204339785930 0.85501139541420 32.065 > 17 18 S 0.57816475417298 0.00204339785930 0.85501139541420 32.065 > 17 19 S 0.07816475417298 0.50204339785930 0.85501139541420 32.065 > 17 20 S 0.57816475417298 0.50204339785930 0.85501139541420 32.065 > 17 21 S 0.42183524582702 0.25204339785930 0.14498860458580 32.065 > 21 22 S 0.92183524582702 0.25204339785930 0.14498860458580 32.065 > 21 23 S 0.42183524582702 0.75204339785930 0.14498860458580 32.065 > 21 24 S 0.92183524582702 0.75204339785930 0.14498860458580 32.065 > 21 25 S 0.32816475417298 0.24795660214070 0.64498860458580 32.065 > 25 26 S 0.82816475417298 0.24795660214070 0.64498860458580 32.065 > 25 27 S 0.32816475417298 0.74795660214070 0.64498860458580 32.065 > 25 28 S 0.82816475417298 0.74795660214070 0.64498860458580 32.065 > 25 29 S 0.17183524582702 0.49795660214070 0.35501139541420 32.065 > 29 30 S 0.67183524582702 0.49795660214070 0.35501139541420 32.065 > 29 31 S 0.17183524582702 0.99795660214070 0.35501139541420 32.065 > 29 32 S 0.67183524582702 0.99795660214070 0.35501139541420 32.065 > 29 33 S 0.42183524582702 0.49795660214070 0.14498860458580 32.065 > 33 34 S 0.92183524582702 0.49795660214070 0.14498860458580 32.065 > 33 35 S 0.42183524582702 0.99795660214070 0.14498860458580 32.065 > 33 36 S 0.92183524582702 0.99795660214070 0.14498860458580 32.065 > 33 37 S 0.07816475417298 0.24795660214070 0.85501139541420 32.065 > 37 38 S 0.57816475417298 0.24795660214070 0.85501139541420 32.065 > 37 39 S 0.07816475417298 0.74795660214070 0.85501139541420 32.065 > 37 40 S 0.57816475417298 0.74795660214070 0.85501139541420 32.065 > 37 41 S 0.17183524582702 0.25204339785930 0.35501139541420 32.065 > 41 42 S 0.67183524582702 0.25204339785930 0.35501139541420 32.065 > 41 43 S 0.17183524582702 0.75204339785930 0.35501139541420 32.065 > 41 44 S 0.67183524582702 0.75204339785930 0.35501139541420 32.065 > 41 45 S 0.32816475417298 0.00204339785930 0.64498860458580 32.065 > 45 46 S 0.82816475417298 0.00204339785930 0.64498860458580 32.065 > 45 47 S 0.32816475417298 0.50204339785930 0.64498860458580 32.065 > 45 48 S 0.82816475417298 0.50204339785930 0.64498860458580 32.065 > 45 49 S 0.35689258279633 0.37500000000000 0.39901969145103 32.065 > 49 50 S 0.85689258279632 0.37500000000000 0.39901969145103 32.065 > 49 51 S 0.35689258279633 0.87500000000000 0.39901969145103 32.065 > 49 52 S 0.85689258279632 0.87500000000000 0.39901969145103 32.065 > 49 53 S 0.14310741720368 0.12500000000000 0.60098030854897 32.065 > 53 54 S 0.64310741720368 0.12500000000000 0.60098030854897 32.065 > 53 55 S 0.14310741720368 0.62500000000000 0.60098030854897 32.065 > 53 56 S 0.64310741720368 0.62500000000000 0.60098030854897 32.065 > 53 57 S 0.10689258279633 0.37500000000000 0.10098030854897 32.065 > 57 58 S 0.60689258279632 0.37500000000000 0.10098030854897 32.065 > 57 59 S 0.10689258279633 0.87500000000000 0.10098030854897 32.065 > 57 60 S 0.60689258279632 0.87500000000000 0.10098030854897 32.065 > 57 61 S 0.39310741720367 0.12500000000000 0.89901969145103 32.065 > 61 62 S 0.89310741720368 0.12500000000000 0.89901969145103 32.065 > 61 63 S 0.39310741720367 0.62500000000000 0.89901969145103 32.065 > 61 64 S 0.89310741720368 0.62500000000000 0.89901969145103 32.065 > 61 65 Rb 0.07841975070727 0.12500000000000 0.10711581703993 85.468 > 65 66 Rb 0.57841975070727 0.12500000000000 0.10711581703993 85.468 > 65 67 Rb 0.07841975070727 0.62500000000000 0.10711581703993 85.468 > 65 68 Rb 0.57841975070727 0.62500000000000 0.10711581703993 85.468 > 65 69 Rb 0.42158024929273 0.37500000000000 0.89288418296007 85.468 > 69 70 Rb 0.92158024929273 0.37500000000000 0.89288418296007 85.468 > 69 71 Rb 0.42158024929273 0.87500000000000 0.89288418296007 85.468 > 69 72 Rb 0.92158024929273 0.87500000000000 0.89288418296007 85.468 > 69 73 Rb 0.32841975070727 0.12500000000000 0.39288418296007 85.468 > 73 74 Rb 0.82841975070727 0.12500000000000 0.39288418296007 85.468 > 73 75 Rb 0.32841975070727 0.62500000000000 0.39288418296007 85.468 > 73 76 Rb 0.82841975070727 0.62500000000000 0.39288418296007 85.468 > 73 77 Rb 0.17158024929273 0.37500000000000 0.60711581703993 85.468 > 77 78 Rb 0.67158024929273 0.37500000000000 0.60711581703993 85.468 > 77 79 Rb 0.17158024929273 0.87500000000000 0.60711581703993 85.468 > 77 80 Rb 0.67158024929273 0.87500000000000 0.60711581703993 85.468 > 77 81 Rb 0.47974929239313 0.12500000000000 0.66534351079098 85.468 > 81 82 Rb 0.97974929239313 0.12500000000000 0.66534351079098 85.468 > 81 83 Rb 0.47974929239313 0.62500000000000 0.66534351079098 85.468 > 81 84 Rb 0.97974929239313 0.62500000000000 0.66534351079098 85.468 > 81 85 Rb 0.02025070760687 0.37500000000000 0.33465648920902 85.468 > 85 86 Rb 0.52025070760687 0.37500000000000 0.33465648920902 85.468 > 85 87 Rb 0.02025070760687 0.87500000000000 0.33465648920902 85.468 > 85 88 Rb 0.52025070760687 0.87500000000000 0.33465648920902 85.468 > 85 89 Rb 0.22974929239313 0.12500000000000 0.83465648920902 85.468 > 89 90 Rb 0.72974929239313 0.12500000000000 0.83465648920902 85.468 > 89 91 Rb 0.22974929239313 0.62500000000000 0.83465648920902 85.468 > 89 92 Rb 0.72974929239313 0.62500000000000 0.83465648920902 85.468 > 89 93 Rb 0.27025070760687 0.37500000000000 0.16534351079098 85.468 > 93 94 Rb 0.77025070760687 0.37500000000000 0.16534351079098 85.468 > 93 95 Rb 0.27025070760687 0.87500000000000 0.16534351079098 85.468 > 93 96 Rb 0.77025070760687 0.87500000000000 0.16534351079098 85.468 > 93 97 W 0.37395663674720 0.12500000000000 0.07364976498436 183.840 > 97 98 W 0.87395663674720 0.12500000000000 0.07364976498436 183.840 > 97 99 W 0.37395663674720 0.62500000000000 0.07364976498436 183.840 > 97 100 W 0.87395663674720 0.62500000000000 0.07364976498436 183.840 > 97 101 W 0.12604336325280 0.37500000000000 0.92635023501564 183.840 > 101 102 W 0.62604336325280 0.37500000000000 0.92635023501564 183.840 > 101 103 W 0.12604336325280 0.87500000000000 0.92635023501564 183.840 > 101 104 W 0.62604336325280 0.87500000000000 0.92635023501564 183.840 > 101 105 W 0.12395663674720 0.12500000000000 0.42635023501564 183.840 > 105 106 W 0.62395663674720 0.12500000000000 0.42635023501564 183.840 > 105 107 W 0.12395663674720 0.62500000000000 0.42635023501564 183.840 > 105 108 W 0.62395663674720 0.62500000000000 0.42635023501564 183.840 > 105 109 W 0.37604336325280 0.37500000000000 0.57364976498436 183.840 > 109 110 W 0.87604336325280 0.37500000000000 0.57364976498436 183.840 > 109 111 W 0.37604336325280 0.87500000000000 0.57364976498436 183.840 > 109 112 W 0.87604336325280 0.87500000000000 0.57364976498436 183.840 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0647446 0.0000000 0.0000000 0.0000000 4.4363658 0.0000000 0.0000000 0.0000000 4.2019042 -------------------------- Born effective charges -------------------------- 1 S -2.6672611 0.0000000 0.2887444 0.0000000 -0.4270882 0.0000000 0.3745674 0.0000000 -0.5284628 2 S -2.6672611 0.0000000 0.2887444 0.0000000 -0.4270882 0.0000000 0.3745674 0.0000000 -0.5284628 3 S -2.6672611 0.0000000 -0.2887444 0.0000000 -0.4270882 0.0000000 -0.3745674 0.0000000 -0.5284628 4 S -2.6672611 0.0000000 -0.2887444 0.0000000 -0.4270882 0.0000000 -0.3745674 0.0000000 -0.5284628 5 S -0.8413816 0.6765451 -0.4178005 0.7946483 -2.0656036 0.7638185 -0.3283191 0.7194092 -0.7446394 6 S -0.8413816 -0.6765451 -0.4178005 -0.7946483 -2.0656036 -0.7638185 -0.3283191 -0.7194092 -0.7446394 7 S -0.8413816 -0.6765451 0.4178005 -0.7946483 -2.0656036 0.7638185 0.3283191 0.7194092 -0.7446394 8 S -0.8413816 0.6765451 0.4178005 0.7946483 -2.0656036 -0.7638185 0.3283191 -0.7194092 -0.7446394 9 S -0.8413816 0.6765451 -0.4178005 0.7946483 -2.0656036 0.7638185 -0.3283191 0.7194092 -0.7446394 10 S -0.8413816 -0.6765451 -0.4178005 -0.7946483 -2.0656036 -0.7638185 -0.3283191 -0.7194092 -0.7446394 11 S -0.8413816 -0.6765451 0.4178005 -0.7946483 -2.0656036 0.7638185 0.3283191 0.7194092 -0.7446394 12 S -0.8413816 0.6765451 0.4178005 0.7946483 -2.0656036 -0.7638185 0.3283191 -0.7194092 -0.7446394 13 S -0.5330660 0.0000000 -0.4590942 0.0000000 -0.5198588 0.0000000 -0.3152909 0.0000000 -2.6492519 14 S -0.5330660 0.0000000 -0.4590942 0.0000000 -0.5198588 0.0000000 -0.3152909 0.0000000 -2.6492519 15 S -0.5330660 0.0000000 0.4590942 0.0000000 -0.5198588 0.0000000 0.3152909 0.0000000 -2.6492519 16 S -0.5330660 0.0000000 0.4590942 0.0000000 -0.5198588 0.0000000 0.3152909 0.0000000 -2.6492519 17 Rb 1.4267752 0.0000000 -0.0095869 0.0000000 1.1966650 0.0000000 -0.0039860 0.0000000 1.2114144 18 Rb 1.4267752 0.0000000 -0.0095869 0.0000000 1.1966650 0.0000000 -0.0039860 0.0000000 1.2114144 19 Rb 1.4267752 0.0000000 0.0095869 0.0000000 1.1966650 0.0000000 0.0039860 0.0000000 1.2114144 20 Rb 1.4267752 0.0000000 0.0095869 0.0000000 1.1966650 0.0000000 0.0039860 0.0000000 1.2114144 21 Rb 1.2137336 0.0000000 -0.0736188 0.0000000 1.4394152 0.0000000 -0.1412137 0.0000000 1.3897365 22 Rb 1.2137336 0.0000000 -0.0736188 0.0000000 1.4394152 0.0000000 -0.1412137 0.0000000 1.3897365 23 Rb 1.2137336 0.0000000 0.0736188 0.0000000 1.4394152 0.0000000 0.1412137 0.0000000 1.3897365 24 Rb 1.2137336 0.0000000 0.0736188 0.0000000 1.4394152 0.0000000 0.1412137 0.0000000 1.3897365 25 W 2.2425813 0.0000000 -0.0775244 0.0000000 2.4420741 0.0000000 -0.0065459 0.0000000 2.0658426 26 W 2.2425813 0.0000000 -0.0775244 0.0000000 2.4420741 0.0000000 -0.0065459 0.0000000 2.0658426 27 W 2.2425813 0.0000000 0.0775244 0.0000000 2.4420741 0.0000000 0.0065459 0.0000000 2.0658426 28 W 2.2425813 0.0000000 0.0775244 0.0000000 2.4420741 0.0000000 0.0065459 0.0000000 2.0658426 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (yxy) 0.00000002 (yxy) 0.00000002 (yyx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 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: 0.44, Number of G-points: 289, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 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 0.725 ( 0.000 0.000 0.000) 0.000 0.766 ( 0.000 0.000 0.000) 0.000 0.850 ( 0.000 0.000 0.000) 0.000 0.861 ( 0.000 0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.419 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.950 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.221 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.363 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.096 ( 0.000 0.000 0.000) 0.000 5.141 ( 0.000 0.000 0.000) 0.000 5.145 ( 0.000 0.000 0.000) 0.000 5.145 ( 0.000 0.000 0.000) 0.000 5.152 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.183 ( 0.000 0.000 0.000) 0.000 5.193 ( 0.000 0.000 0.000) 0.000 5.222 ( 0.000 0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 5.280 ( 0.000 0.000 0.000) 0.000 5.288 ( 0.000 0.000 0.000) 0.000 5.334 ( 0.000 0.000 0.000) 0.000 5.558 ( 0.000 0.000 0.000) 0.000 5.578 ( 0.000 0.000 0.000) 0.000 5.599 ( 0.000 0.000 0.000) 0.000 5.605 ( 0.000 0.000 0.000) 0.000 13.588 ( 0.000 0.000 0.000) 0.000 13.696 ( 0.000 0.000 0.000) 0.000 13.773 ( 0.000 0.000 0.000) 0.000 13.782 ( 0.000 0.000 0.000) 0.000 13.788 ( 0.000 0.000 0.000) 0.000 13.807 ( 0.000 0.000 0.000) 0.000 13.837 ( 0.000 0.000 0.000) 0.000 13.865 ( 0.000 0.000 0.000) 0.000 13.869 ( 0.000 0.000 0.000) 0.000 13.986 ( 0.000 0.000 0.000) 0.000 14.086 ( 0.000 0.000 0.000) 0.000 14.390 ( 0.000 0.000 0.000) 0.000 14.488 ( 0.000 0.000 0.000) 0.000 14.490 ( 0.000 0.000 0.000) 0.000 14.552 ( 0.000 0.000 0.000) 0.000 14.582 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 13.391 0.000 0.000) 13.391 0.310 ( 14.640 0.000 0.000) 14.640 0.533 ( 24.595 0.000 0.000) 24.595 0.776 ( 3.336 0.000 0.000) 3.336 0.781 ( 1.325 0.000 0.000) 1.325 0.860 ( -0.272 0.000 0.000) 0.272 0.889 ( 4.040 0.000 0.000) 4.040 0.949 ( -6.105 0.000 0.000) 6.105 1.075 ( 7.875 0.000 0.000) 7.875 1.111 ( 0.709 0.000 0.000) 0.709 1.153 ( -0.267 0.000 0.000) 0.267 1.286 ( -4.678 0.000 0.000) 4.678 1.411 ( 0.094 0.000 0.000) 0.094 1.431 ( -1.020 0.000 0.000) 1.020 1.441 ( -0.523 0.000 0.000) 0.523 1.457 ( -0.408 0.000 0.000) 0.408 1.542 ( -1.990 0.000 0.000) 1.990 1.584 ( -1.789 0.000 0.000) 1.789 1.681 ( 1.053 0.000 0.000) 1.053 1.682 ( 0.566 0.000 0.000) 0.566 1.688 ( 1.698 0.000 0.000) 1.698 1.732 ( -1.906 0.000 0.000) 1.906 1.780 ( -1.437 0.000 0.000) 1.437 1.811 ( -1.502 0.000 0.000) 1.502 1.840 ( -0.479 0.000 0.000) 0.479 1.849 ( -5.603 0.000 0.000) 5.603 1.853 ( -1.722 0.000 0.000) 1.722 1.946 ( -0.072 0.000 0.000) 0.072 1.952 ( 2.263 0.000 0.000) 2.263 1.989 ( 3.418 0.000 0.000) 3.418 1.998 ( 2.570 0.000 0.000) 2.570 1.999 ( -4.335 0.000 0.000) 4.335 2.059 ( -0.728 0.000 0.000) 0.728 2.142 ( 4.311 0.000 0.000) 4.311 2.193 ( -2.447 0.000 0.000) 2.447 2.199 ( 3.887 0.000 0.000) 3.887 2.330 ( -0.709 0.000 0.000) 0.709 2.350 ( -0.984 0.000 0.000) 0.984 2.401 ( -0.652 0.000 0.000) 0.652 2.409 ( 2.025 0.000 0.000) 2.025 2.454 ( -0.001 0.000 0.000) 0.001 2.480 ( -2.372 0.000 0.000) 2.372 2.515 ( -0.561 0.000 0.000) 0.561 2.615 ( -1.250 0.000 0.000) 1.250 2.935 ( 1.387 0.000 0.000) 1.387 3.037 ( -0.787 0.000 0.000) 0.787 3.110 ( 0.726 0.000 0.000) 0.726 3.176 ( -1.020 0.000 0.000) 1.020 5.061 ( 0.081 0.000 0.000) 0.081 5.074 ( -0.334 0.000 0.000) 0.334 5.103 ( 0.473 0.000 0.000) 0.473 5.131 ( -0.638 0.000 0.000) 0.638 5.140 ( -0.154 0.000 0.000) 0.154 5.154 ( 0.103 0.000 0.000) 0.103 5.159 ( 0.600 0.000 0.000) 0.600 5.164 ( 0.820 0.000 0.000) 0.820 5.172 ( -0.927 0.000 0.000) 0.927 5.178 ( 0.093 0.000 0.000) 0.093 5.189 ( -0.414 0.000 0.000) 0.414 5.213 ( -0.684 0.000 0.000) 0.684 5.247 ( -0.133 0.000 0.000) 0.133 5.268 ( -0.657 0.000 0.000) 0.657 5.304 ( 0.947 0.000 0.000) 0.947 5.335 ( -0.013 0.000 0.000) 0.013 5.558 ( 0.091 0.000 0.000) 0.091 5.578 ( -0.000 0.000 0.000) 0.000 5.605 ( -0.109 0.000 0.000) 0.109 5.612 ( -0.633 0.000 0.000) 0.633 13.711 ( 1.407 0.000 0.000) 1.407 13.755 ( -0.878 0.000 0.000) 0.878 13.776 ( -0.515 0.000 0.000) 0.515 13.794 ( 0.644 0.000 0.000) 0.644 13.814 ( 0.573 0.000 0.000) 0.573 13.856 ( -0.037 0.000 0.000) 0.037 13.856 ( -0.758 0.000 0.000) 0.758 13.864 ( -0.505 0.000 0.000) 0.505 13.970 ( 0.381 0.000 0.000) 0.381 14.103 ( -0.970 0.000 0.000) 0.970 14.137 ( 3.935 0.000 0.000) 3.935 14.395 ( -2.843 0.000 0.000) 2.843 14.492 ( 0.145 0.000 0.000) 0.145 14.497 ( 0.480 0.000 0.000) 0.480 14.558 ( 0.550 0.000 0.000) 0.550 14.624 ( -1.125 0.000 0.000) 1.125 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 12.243 0.000 0.000) 12.243 0.589 ( 11.903 0.000 0.000) 11.903 0.767 ( -4.327 0.000 0.000) 4.327 0.778 ( -9.946 0.000 0.000) 9.946 0.815 ( 1.681 0.000 0.000) 1.681 0.846 ( -1.123 0.000 0.000) 1.123 1.002 ( 19.190 0.000 0.000) 19.190 1.009 ( 6.986 0.000 0.000) 6.986 1.129 ( 0.918 0.000 0.000) 0.918 1.145 ( -0.566 0.000 0.000) 0.566 1.157 ( -7.119 0.000 0.000) 7.119 1.233 ( 3.794 0.000 0.000) 3.794 1.351 ( -5.330 0.000 0.000) 5.330 1.392 ( -3.332 0.000 0.000) 3.332 1.434 ( 0.018 0.000 0.000) 0.018 1.444 ( -0.766 0.000 0.000) 0.766 1.545 ( 2.398 0.000 0.000) 2.398 1.562 ( 0.131 0.000 0.000) 0.131 1.620 ( -4.325 0.000 0.000) 4.325 1.632 ( -4.153 0.000 0.000) 4.153 1.734 ( 2.554 0.000 0.000) 2.554 1.749 ( 1.870 0.000 0.000) 1.870 1.781 ( -1.752 0.000 0.000) 1.752 1.783 ( -1.842 0.000 0.000) 1.842 1.788 ( 2.990 0.000 0.000) 2.990 1.821 ( -0.616 0.000 0.000) 0.616 1.826 ( -0.695 0.000 0.000) 0.695 1.887 ( -5.597 0.000 0.000) 5.597 1.985 ( 2.889 0.000 0.000) 2.889 1.997 ( 2.120 0.000 0.000) 2.120 2.025 ( -0.324 0.000 0.000) 0.324 2.036 ( -1.560 0.000 0.000) 1.560 2.066 ( 3.611 0.000 0.000) 3.611 2.134 ( -3.081 0.000 0.000) 3.081 2.215 ( 2.776 0.000 0.000) 2.776 2.252 ( -0.227 0.000 0.000) 0.227 2.334 ( 1.114 0.000 0.000) 1.114 2.361 ( 2.779 0.000 0.000) 2.779 2.370 ( -2.021 0.000 0.000) 2.021 2.424 ( -2.942 0.000 0.000) 2.942 2.444 ( 1.211 0.000 0.000) 1.211 2.457 ( -0.064 0.000 0.000) 0.064 2.513 ( 1.071 0.000 0.000) 1.071 2.566 ( -3.235 0.000 0.000) 3.235 2.970 ( 1.925 0.000 0.000) 1.925 3.010 ( -1.774 0.000 0.000) 1.774 3.130 ( 1.132 0.000 0.000) 1.132 3.154 ( -1.104 0.000 0.000) 1.104 5.064 ( 0.154 0.000 0.000) 0.154 5.068 ( -0.261 0.000 0.000) 0.261 5.112 ( 0.391 0.000 0.000) 0.391 5.120 ( -0.428 0.000 0.000) 0.428 5.141 ( 0.285 0.000 0.000) 0.285 5.152 ( -0.809 0.000 0.000) 0.809 5.159 ( 0.460 0.000 0.000) 0.460 5.167 ( 0.002 0.000 0.000) 0.002 5.179 ( -0.033 0.000 0.000) 0.033 5.180 ( -0.307 0.000 0.000) 0.307 5.181 ( 0.824 0.000 0.000) 0.824 5.198 ( -0.779 0.000 0.000) 0.779 5.247 ( 0.186 0.000 0.000) 0.186 5.255 ( -0.559 0.000 0.000) 0.559 5.321 ( 0.692 0.000 0.000) 0.692 5.332 ( -0.311 0.000 0.000) 0.311 5.564 ( 0.520 0.000 0.000) 0.520 5.575 ( -0.383 0.000 0.000) 0.383 5.600 ( -0.307 0.000 0.000) 0.307 5.601 ( -0.236 0.000 0.000) 0.236 13.748 ( 1.429 0.000 0.000) 1.429 13.748 ( 0.154 0.000 0.000) 0.154 13.768 ( 0.449 0.000 0.000) 0.449 13.813 ( 1.070 0.000 0.000) 1.070 13.816 ( -2.892 0.000 0.000) 2.892 13.830 ( 0.923 0.000 0.000) 0.923 13.836 ( -1.122 0.000 0.000) 1.122 13.849 ( -0.899 0.000 0.000) 0.899 14.016 ( 3.037 0.000 0.000) 3.037 14.071 ( -2.127 0.000 0.000) 2.127 14.228 ( 4.627 0.000 0.000) 4.627 14.321 ( -4.239 0.000 0.000) 4.239 14.497 ( 0.291 0.000 0.000) 0.291 14.501 ( -0.085 0.000 0.000) 0.085 14.574 ( 0.968 0.000 0.000) 0.968 14.598 ( -1.296 0.000 0.000) 1.296 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.245 ( 0.000 13.040 0.000) 13.040 0.259 ( 0.000 12.966 0.000) 12.966 0.584 ( 0.000 25.958 0.000) 25.958 0.756 ( 0.000 4.243 0.000) 4.243 0.844 ( 0.000 0.222 0.000) 0.222 0.895 ( 0.000 7.405 0.000) 7.405 0.996 ( 0.000 3.938 0.000) 3.938 1.027 ( 0.000 12.234 0.000) 12.234 1.144 ( 0.000 9.031 0.000) 9.031 1.208 ( 0.000 9.692 0.000) 9.692 1.254 ( 0.000 2.460 0.000) 2.460 1.369 ( 0.000 3.187 0.000) 3.187 1.373 ( 0.000 -2.497 0.000) 2.497 1.389 ( 0.000 1.171 0.000) 1.171 1.519 ( 0.000 4.549 0.000) 4.549 1.556 ( 0.000 1.588 0.000) 1.588 1.562 ( 0.000 -2.883 0.000) 2.883 1.586 ( 0.000 0.843 0.000) 0.843 1.591 ( 0.000 -4.031 0.000) 4.031 1.603 ( 0.000 2.025 0.000) 2.025 1.725 ( 0.000 3.698 0.000) 3.698 1.734 ( 0.000 -5.231 0.000) 5.231 1.749 ( 0.000 -0.203 0.000) 0.203 1.778 ( 0.000 -4.699 0.000) 4.699 1.864 ( 0.000 1.018 0.000) 1.018 1.895 ( 0.000 -2.359 0.000) 2.359 1.913 ( 0.000 -0.999 0.000) 0.999 1.923 ( 0.000 -2.814 0.000) 2.814 1.934 ( 0.000 5.251 0.000) 5.251 1.991 ( 0.000 1.230 0.000) 1.230 2.000 ( 0.000 -1.785 0.000) 1.785 2.015 ( 0.000 2.842 0.000) 2.842 2.047 ( 0.000 0.570 0.000) 0.570 2.062 ( 0.000 0.255 0.000) 0.255 2.216 ( 0.000 -1.037 0.000) 1.037 2.342 ( 0.000 -1.350 0.000) 1.350 2.347 ( 0.000 -0.730 0.000) 0.730 2.381 ( 0.000 0.629 0.000) 0.629 2.389 ( 0.000 3.726 0.000) 3.726 2.404 ( 0.000 3.667 0.000) 3.667 2.539 ( 0.000 5.870 0.000) 5.870 2.553 ( 0.000 3.999 0.000) 3.999 2.630 ( 0.000 0.561 0.000) 0.561 2.665 ( 0.000 0.041 0.000) 0.041 2.939 ( 0.000 2.087 0.000) 2.087 2.995 ( 0.000 1.807 0.000) 1.807 3.049 ( 0.000 0.658 0.000) 0.658 3.095 ( 0.000 -0.561 0.000) 0.561 5.067 ( 0.000 0.445 0.000) 0.445 5.092 ( 0.000 0.928 0.000) 0.928 5.103 ( 0.000 -1.274 0.000) 1.274 5.124 ( 0.000 -1.397 0.000) 1.397 5.148 ( 0.000 0.090 0.000) 0.090 5.149 ( 0.000 0.225 0.000) 0.225 5.153 ( 0.000 0.517 0.000) 0.517 5.160 ( 0.000 0.436 0.000) 0.436 5.160 ( 0.000 -2.045 0.000) 2.045 5.177 ( 0.000 -0.114 0.000) 0.114 5.197 ( 0.000 0.048 0.000) 0.048 5.224 ( 0.000 0.348 0.000) 0.348 5.243 ( 0.000 0.572 0.000) 0.572 5.279 ( 0.000 0.059 0.000) 0.059 5.280 ( 0.000 -0.730 0.000) 0.730 5.322 ( 0.000 -1.232 0.000) 1.232 5.507 ( 0.000 -4.497 0.000) 4.497 5.532 ( 0.000 -4.109 0.000) 4.109 5.543 ( 0.000 -4.953 0.000) 4.953 5.561 ( 0.000 -3.960 0.000) 3.960 13.579 ( 0.000 -0.714 0.000) 0.714 13.693 ( 0.000 -0.380 0.000) 0.380 13.761 ( 0.000 -1.773 0.000) 1.773 13.764 ( 0.000 -0.767 0.000) 0.767 13.803 ( 0.000 1.108 0.000) 1.108 13.803 ( 0.000 -2.078 0.000) 2.078 13.883 ( 0.000 0.180 0.000) 0.180 13.894 ( 0.000 1.596 0.000) 1.596 14.015 ( 0.000 3.255 0.000) 3.255 14.086 ( 0.000 0.585 0.000) 0.585 14.383 ( 0.000 -0.545 0.000) 0.545 14.432 ( 0.000 0.191 0.000) 0.191 14.484 ( 0.000 -0.648 0.000) 0.648 14.488 ( 0.000 -0.070 0.000) 0.070 14.536 ( 0.000 -1.530 0.000) 1.530 14.566 ( 0.000 -1.383 0.000) 1.383 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 10.847 7.986 0.000) 13.469 0.437 ( 12.495 8.022 0.000) 14.848 0.744 ( 13.783 16.318 0.000) 21.360 0.799 ( 3.450 5.998 0.000) 6.919 0.866 ( 2.720 0.958 0.000) 2.884 0.947 ( 2.944 10.637 0.000) 11.037 1.032 ( 0.394 11.547 0.000) 11.554 1.051 ( 2.930 0.880 0.000) 3.059 1.095 ( -2.185 8.939 0.000) 9.202 1.166 ( -4.904 2.885 0.000) 5.689 1.214 ( 0.755 8.267 0.000) 8.301 1.337 ( -2.095 4.098 0.000) 4.603 1.379 ( -1.462 0.409 0.000) 1.518 1.388 ( 1.310 -2.092 0.000) 2.468 1.513 ( -2.172 -0.399 0.000) 2.209 1.515 ( -0.973 3.762 0.000) 3.885 1.535 ( -2.166 0.063 0.000) 2.167 1.559 ( -0.144 1.526 0.000) 1.533 1.634 ( 2.124 -2.251 0.000) 3.095 1.647 ( 0.689 -1.591 0.000) 1.734 1.695 ( -3.903 -1.793 0.000) 4.295 1.722 ( -0.643 -3.123 0.000) 3.189 1.741 ( 1.289 2.711 0.000) 3.001 1.769 ( -1.022 -3.832 0.000) 3.966 1.839 ( -1.518 1.255 0.000) 1.969 1.875 ( -2.935 -0.627 0.000) 3.001 1.910 ( -0.847 3.543 0.000) 3.643 1.921 ( 0.421 -1.518 0.000) 1.575 1.965 ( -1.089 0.523 0.000) 1.208 1.973 ( 2.064 -1.027 0.000) 2.305 1.998 ( -0.469 2.180 0.000) 2.229 2.048 ( 1.501 2.870 0.000) 3.239 2.066 ( 4.047 -1.347 0.000) 4.265 2.124 ( 3.624 -1.327 0.000) 3.859 2.198 ( -1.850 -0.348 0.000) 1.882 2.258 ( -2.014 2.207 0.000) 2.987 2.356 ( -0.966 0.232 0.000) 0.994 2.376 ( 0.280 3.223 0.000) 3.235 2.421 ( 0.453 1.706 0.000) 1.766 2.423 ( 2.214 2.240 0.000) 3.150 2.514 ( -3.182 2.964 0.000) 4.348 2.525 ( -1.187 4.506 0.000) 4.659 2.585 ( -3.574 6.273 0.000) 7.220 2.617 ( -1.669 0.198 0.000) 1.680 2.953 ( 1.209 2.017 0.000) 2.352 3.029 ( -0.501 -0.457 0.000) 0.678 3.100 ( 3.320 -2.775 0.000) 4.327 3.105 ( 0.875 -0.337 0.000) 0.938 5.068 ( 0.128 0.470 0.000) 0.487 5.089 ( -0.331 0.905 0.000) 0.964 5.106 ( 0.441 -0.781 0.000) 0.897 5.130 ( 0.357 -0.884 0.000) 0.953 5.137 ( -0.469 0.426 0.000) 0.634 5.152 ( -0.389 -1.392 0.000) 1.445 5.155 ( 0.179 -0.079 0.000) 0.196 5.160 ( 0.197 0.537 0.000) 0.572 5.166 ( 0.519 -0.464 0.000) 0.696 5.183 ( 0.339 0.160 0.000) 0.375 5.193 ( -0.366 0.159 0.000) 0.400 5.212 ( -0.983 0.446 0.000) 1.079 5.243 ( -0.031 0.103 0.000) 0.107 5.267 ( -0.659 -0.132 0.000) 0.673 5.293 ( 0.648 -0.931 0.000) 1.134 5.320 ( -0.136 -1.352 0.000) 1.359 5.505 ( -0.063 -4.671 0.000) 4.672 5.519 ( -0.379 -5.014 0.000) 5.029 5.555 ( 0.131 -4.667 0.000) 4.668 5.560 ( -0.112 -3.958 0.000) 3.960 13.662 ( 4.261 -4.911 0.000) 6.502 13.709 ( 1.320 -1.004 0.000) 1.658 13.740 ( -1.336 -1.170 0.000) 1.776 13.766 ( 0.949 -1.524 0.000) 1.796 13.816 ( 1.123 1.387 0.000) 1.784 13.816 ( 0.085 -2.232 0.000) 2.233 13.865 ( -1.531 -0.172 0.000) 1.541 13.891 ( -0.584 1.350 0.000) 1.471 14.017 ( 1.469 4.379 0.000) 4.619 14.137 ( 3.851 0.412 0.000) 3.873 14.279 ( -6.983 7.459 0.000) 10.217 14.382 ( -2.668 -0.814 0.000) 2.790 14.486 ( 0.173 -0.641 0.000) 0.664 14.493 ( 0.373 -0.453 0.000) 0.587 14.540 ( 0.353 -1.678 0.000) 1.715 14.577 ( -0.258 -3.095 0.000) 3.105 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 10.650 4.600 0.000) 11.601 0.682 ( 10.961 7.993 0.000) 13.566 0.798 ( -3.837 3.847 0.000) 5.434 0.886 ( -6.329 4.573 0.000) 7.808 0.976 ( 2.070 8.919 0.000) 9.156 1.014 ( 2.075 9.062 0.000) 9.296 1.020 ( 1.063 9.485 0.000) 9.544 1.062 ( 4.224 5.491 0.000) 6.927 1.093 ( 3.367 6.009 0.000) 6.888 1.187 ( 2.540 0.066 0.000) 2.541 1.245 ( 3.250 4.081 0.000) 5.217 1.303 ( -0.641 8.048 0.000) 8.073 1.334 ( -2.513 -2.903 0.000) 3.840 1.384 ( -3.993 3.797 0.000) 5.510 1.486 ( 0.189 0.045 0.000) 0.194 1.490 ( -0.231 1.763 0.000) 1.778 1.521 ( 0.788 0.466 0.000) 0.915 1.559 ( 0.561 1.328 0.000) 1.441 1.597 ( -4.700 -2.909 0.000) 5.527 1.611 ( -3.341 0.851 0.000) 3.447 1.671 ( 1.624 -3.290 0.000) 3.669 1.719 ( -3.030 -2.690 0.000) 4.052 1.747 ( 2.612 -1.150 0.000) 2.854 1.781 ( 2.975 0.861 0.000) 3.097 1.798 ( -2.321 -1.911 0.000) 3.006 1.859 ( -0.702 2.485 0.000) 2.582 1.874 ( -2.888 -0.499 0.000) 2.931 1.890 ( -1.078 3.616 0.000) 3.773 1.949 ( 1.605 0.105 0.000) 1.609 1.987 ( -1.073 -1.083 0.000) 1.525 2.056 ( 3.693 2.521 0.000) 4.471 2.098 ( 2.639 2.026 0.000) 3.327 2.105 ( -0.281 2.609 0.000) 2.624 2.148 ( -2.651 0.240 0.000) 2.662 2.190 ( 2.885 -2.071 0.000) 3.551 2.241 ( -1.590 -0.698 0.000) 1.736 2.365 ( 2.594 0.425 0.000) 2.628 2.394 ( 1.344 4.618 0.000) 4.809 2.419 ( -0.627 3.946 0.000) 3.996 2.434 ( -3.320 1.719 0.000) 3.739 2.476 ( 1.961 2.898 0.000) 3.500 2.508 ( 0.017 2.013 0.000) 2.013 2.528 ( -2.024 4.140 0.000) 4.608 2.561 ( -3.371 -0.487 0.000) 3.406 2.981 ( 1.391 1.483 0.000) 2.033 3.009 ( -1.278 0.471 0.000) 1.362 3.125 ( 0.854 -0.283 0.000) 0.900 3.132 ( 0.321 -1.228 0.000) 1.270 5.073 ( 0.310 0.609 0.000) 0.683 5.081 ( -0.430 0.823 0.000) 0.929 5.119 ( 0.708 -0.301 0.000) 0.769 5.130 ( -0.289 0.644 0.000) 0.706 5.135 ( 0.113 -0.193 0.000) 0.223 5.140 ( -0.557 -1.167 0.000) 1.293 5.161 ( 0.505 -0.761 0.000) 0.913 5.171 ( 0.728 0.251 0.000) 0.770 5.171 ( -0.193 -0.771 0.000) 0.794 5.185 ( -0.347 0.422 0.000) 0.546 5.187 ( 0.036 0.670 0.000) 0.671 5.191 ( -0.821 0.633 0.000) 1.036 5.244 ( 0.222 -0.138 0.000) 0.262 5.253 ( -0.601 -0.164 0.000) 0.623 5.306 ( 0.559 -1.416 0.000) 1.522 5.315 ( -0.372 -1.517 0.000) 1.562 5.507 ( 0.264 -5.062 0.000) 5.069 5.514 ( -0.266 -5.398 0.000) 5.404 5.553 ( -0.068 -4.129 0.000) 4.130 5.556 ( -0.255 -3.982 0.000) 3.991 13.713 ( 0.796 -3.644 0.000) 3.730 13.721 ( -0.503 -2.064 0.000) 2.125 13.736 ( 2.021 -1.396 0.000) 2.457 13.788 ( -2.513 -2.028 0.000) 3.230 13.803 ( 1.948 -1.385 0.000) 2.390 13.835 ( -1.274 -0.764 0.000) 1.486 13.843 ( 1.438 1.853 0.000) 2.345 13.872 ( -1.229 1.836 0.000) 2.209 14.077 ( 3.773 5.073 0.000) 6.322 14.162 ( -4.608 6.532 0.000) 7.994 14.225 ( 4.464 0.073 0.000) 4.465 14.314 ( -3.974 -0.381 0.000) 3.992 14.491 ( 0.320 -0.623 0.000) 0.701 14.496 ( -0.091 -0.567 0.000) 0.575 14.549 ( 0.567 -2.142 0.000) 2.216 14.563 ( -0.801 -2.811 0.000) 2.923 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 0.000 12.896 0.000) 12.896 0.532 ( 0.000 14.596 0.000) 14.596 0.823 ( 0.000 6.069 0.000) 6.069 0.880 ( 0.000 3.413 0.000) 3.413 0.946 ( 0.000 0.534 0.000) 0.534 1.116 ( 0.000 21.048 0.000) 21.048 1.130 ( 0.000 2.970 0.000) 2.970 1.190 ( 0.000 3.210 0.000) 3.210 1.273 ( 0.000 3.312 0.000) 3.312 1.275 ( 0.000 -1.380 0.000) 1.380 1.349 ( 0.000 2.142 0.000) 2.142 1.374 ( 0.000 -2.787 0.000) 2.787 1.405 ( 0.000 -7.338 0.000) 7.338 1.424 ( 0.000 8.372 0.000) 8.372 1.471 ( 0.000 -6.989 0.000) 6.989 1.551 ( 0.000 10.029 0.000) 10.029 1.581 ( 0.000 2.688 0.000) 2.688 1.602 ( 0.000 2.718 0.000) 2.718 1.649 ( 0.000 0.667 0.000) 0.667 1.671 ( 0.000 0.095 0.000) 0.095 1.708 ( 0.000 2.325 0.000) 2.325 1.716 ( 0.000 3.522 0.000) 3.522 1.764 ( 0.000 1.343 0.000) 1.343 1.804 ( 0.000 1.800 0.000) 1.800 1.848 ( 0.000 -3.236 0.000) 3.236 1.854 ( 0.000 -0.927 0.000) 0.927 1.864 ( 0.000 0.591 0.000) 0.591 1.924 ( 0.000 1.759 0.000) 1.759 1.964 ( 0.000 -1.244 0.000) 1.244 2.013 ( 0.000 -1.398 0.000) 1.398 2.014 ( 0.000 2.254 0.000) 2.254 2.027 ( 0.000 3.347 0.000) 3.347 2.087 ( 0.000 2.003 0.000) 2.003 2.097 ( 0.000 2.004 0.000) 2.004 2.171 ( 0.000 -3.010 0.000) 3.010 2.324 ( 0.000 -1.359 0.000) 1.359 2.328 ( 0.000 -0.456 0.000) 0.456 2.411 ( 0.000 2.514 0.000) 2.514 2.422 ( 0.000 -2.941 0.000) 2.941 2.480 ( 0.000 4.018 0.000) 4.018 2.646 ( 0.000 1.053 0.000) 1.053 2.648 ( 0.000 4.453 0.000) 4.453 2.654 ( 0.000 4.579 0.000) 4.579 2.698 ( 0.000 2.831 0.000) 2.831 3.012 ( 0.000 4.955 0.000) 4.955 3.065 ( 0.000 5.123 0.000) 5.123 3.086 ( 0.000 3.356 0.000) 3.356 3.093 ( 0.000 0.698 0.000) 0.698 5.048 ( 0.000 -4.031 0.000) 4.031 5.052 ( 0.000 -4.332 0.000) 4.332 5.058 ( 0.000 -2.096 0.000) 2.096 5.083 ( 0.000 -5.078 0.000) 5.078 5.134 ( 0.000 1.646 0.000) 1.646 5.147 ( 0.000 0.131 0.000) 0.131 5.156 ( 0.000 0.184 0.000) 0.184 5.169 ( 0.000 0.420 0.000) 0.420 5.173 ( 0.000 -0.127 0.000) 0.127 5.174 ( 0.000 1.277 0.000) 1.277 5.199 ( 0.000 0.261 0.000) 0.261 5.231 ( 0.000 -0.474 0.000) 0.474 5.257 ( 0.000 0.668 0.000) 0.668 5.266 ( 0.000 0.121 0.000) 0.121 5.285 ( 0.000 0.430 0.000) 0.430 5.285 ( 0.000 -2.096 0.000) 2.096 5.411 ( 0.000 -3.769 0.000) 3.769 5.431 ( 0.000 -4.983 0.000) 4.983 5.439 ( 0.000 -4.194 0.000) 4.194 5.470 ( 0.000 -4.284 0.000) 4.284 13.567 ( 0.000 -0.225 0.000) 0.225 13.668 ( 0.000 -2.329 0.000) 2.329 13.734 ( 0.000 -0.220 0.000) 0.220 13.747 ( 0.000 -0.737 0.000) 0.737 13.763 ( 0.000 -1.690 0.000) 1.690 13.814 ( 0.000 -0.351 0.000) 0.351 13.867 ( 0.000 -1.299 0.000) 1.299 13.896 ( 0.000 -1.513 0.000) 1.513 14.111 ( 0.000 5.428 0.000) 5.428 14.135 ( 0.000 4.017 0.000) 4.017 14.378 ( 0.000 0.280 0.000) 0.280 14.433 ( 0.000 -0.124 0.000) 0.124 14.464 ( 0.000 -1.298 0.000) 1.298 14.487 ( 0.000 0.021 0.000) 0.021 14.494 ( 0.000 -2.366 0.000) 2.366 14.534 ( 0.000 -1.518 0.000) 1.518 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 6.824 11.254 0.000) 13.161 0.627 ( 8.130 10.913 0.000) 13.609 0.868 ( 3.747 5.605 0.000) 6.742 0.910 ( 2.650 3.660 0.000) 4.519 1.018 ( 5.427 -0.679 0.000) 5.469 1.127 ( -2.050 7.038 0.000) 7.330 1.153 ( 1.750 3.800 0.000) 4.183 1.212 ( 4.373 12.912 0.000) 13.632 1.254 ( -1.554 3.685 0.000) 3.999 1.255 ( -1.062 3.129 0.000) 3.304 1.349 ( 0.436 1.768 0.000) 1.821 1.357 ( -0.293 -4.222 0.000) 4.233 1.392 ( -2.281 6.529 0.000) 6.916 1.424 ( -0.176 -2.799 0.000) 2.805 1.479 ( 0.443 -4.251 0.000) 4.274 1.514 ( -2.461 6.594 0.000) 7.038 1.557 ( -0.805 1.340 0.000) 1.563 1.602 ( -0.725 2.475 0.000) 2.579 1.646 ( -0.247 3.118 0.000) 3.128 1.664 ( -4.850 -1.940 0.000) 5.224 1.672 ( -0.017 1.360 0.000) 1.360 1.717 ( 1.224 1.556 0.000) 1.980 1.747 ( 0.803 3.889 0.000) 3.971 1.820 ( -0.101 5.620 0.000) 5.621 1.823 ( -2.452 -1.640 0.000) 2.950 1.874 ( 0.853 -2.356 0.000) 2.506 1.905 ( -1.142 2.520 0.000) 2.766 1.906 ( 2.323 -1.576 0.000) 2.807 1.997 ( -0.805 2.390 0.000) 2.522 2.017 ( -0.071 2.358 0.000) 2.359 2.026 ( 4.201 -1.293 0.000) 4.395 2.031 ( 1.025 0.110 0.000) 1.031 2.087 ( 0.683 1.379 0.000) 1.538 2.116 ( 1.489 0.529 0.000) 1.580 2.162 ( -1.004 -2.852 0.000) 3.024 2.272 ( -1.893 -0.494 0.000) 1.957 2.352 ( 0.511 -0.487 0.000) 0.706 2.427 ( 0.315 -1.644 0.000) 1.674 2.429 ( 1.604 2.702 0.000) 3.142 2.501 ( 1.831 3.555 0.000) 3.999 2.588 ( -3.954 3.381 0.000) 5.203 2.627 ( -2.174 4.701 0.000) 5.180 2.629 ( -2.737 1.540 0.000) 3.140 2.689 ( -1.473 3.289 0.000) 3.604 3.026 ( 1.125 4.989 0.000) 5.114 3.065 ( -0.116 4.496 0.000) 4.497 3.106 ( 1.629 2.750 0.000) 3.197 3.109 ( 1.349 1.089 0.000) 1.734 5.051 ( 0.388 -4.199 0.000) 4.217 5.057 ( 0.337 -4.155 0.000) 4.169 5.058 ( 0.061 -2.235 0.000) 2.236 5.082 ( -0.173 -5.006 0.000) 5.009 5.135 ( 0.097 1.481 0.000) 1.484 5.144 ( -0.149 0.431 0.000) 0.456 5.160 ( 0.184 -0.050 0.000) 0.190 5.169 ( -0.142 0.570 0.000) 0.587 5.176 ( 0.398 0.938 0.000) 1.019 5.185 ( 0.864 0.389 0.000) 0.948 5.199 ( -0.042 0.409 0.000) 0.411 5.229 ( -0.222 0.354 0.000) 0.418 5.253 ( -0.336 0.664 0.000) 0.745 5.260 ( -0.524 -0.165 0.000) 0.549 5.281 ( -0.325 0.057 0.000) 0.330 5.283 ( -0.203 -2.036 0.000) 2.046 5.404 ( -0.552 -4.113 0.000) 4.150 5.408 ( -1.074 -4.783 0.000) 4.902 5.452 ( 0.421 -4.648 0.000) 4.667 5.468 ( -0.160 -4.352 0.000) 4.355 13.601 ( 2.620 -1.521 0.000) 3.030 13.674 ( 0.563 -2.482 0.000) 2.545 13.718 ( -1.817 -0.783 0.000) 1.979 13.748 ( 1.411 0.026 0.000) 1.411 13.770 ( -0.366 -2.171 0.000) 2.201 13.831 ( 1.427 -0.308 0.000) 1.460 13.849 ( -1.440 -1.000 0.000) 1.753 13.895 ( -0.119 -1.248 0.000) 1.253 14.127 ( 2.050 5.764 0.000) 6.117 14.176 ( 3.172 3.388 0.000) 4.641 14.361 ( -1.881 1.358 0.000) 2.320 14.394 ( -3.657 2.187 0.000) 4.261 14.464 ( 0.026 -1.474 0.000) 1.475 14.478 ( -0.238 -1.021 0.000) 1.048 14.497 ( 0.197 -2.346 0.000) 2.354 14.523 ( -0.999 -2.153 0.000) 2.373 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 8.651 8.778 0.000) 12.324 0.813 ( 8.659 6.176 0.000) 10.636 0.910 ( -2.127 6.856 0.000) 7.178 0.940 ( -1.635 3.138 0.000) 3.538 1.074 ( -1.090 2.094 0.000) 2.361 1.082 ( -0.551 1.138 0.000) 1.264 1.191 ( 2.853 2.189 0.000) 3.596 1.232 ( -1.041 3.408 0.000) 3.563 1.253 ( 1.834 6.411 0.000) 6.669 1.290 ( 0.300 4.040 0.000) 4.051 1.347 ( -1.104 4.828 0.000) 4.952 1.352 ( -1.584 5.484 0.000) 5.708 1.400 ( 3.971 -1.834 0.000) 4.374 1.419 ( 2.488 1.821 0.000) 3.083 1.473 ( -1.278 0.502 0.000) 1.373 1.490 ( -0.698 2.240 0.000) 2.346 1.531 ( -3.638 -2.250 0.000) 4.277 1.561 ( -2.930 0.568 0.000) 2.985 1.613 ( 3.908 1.674 0.000) 4.251 1.656 ( 0.817 3.535 0.000) 3.629 1.664 ( -0.798 3.390 0.000) 3.483 1.737 ( -5.338 3.416 0.000) 6.338 1.762 ( 2.159 1.001 0.000) 2.379 1.777 ( 2.005 2.766 0.000) 3.416 1.804 ( -1.223 3.219 0.000) 3.443 1.838 ( -3.306 -0.921 0.000) 3.432 1.909 ( 1.140 1.284 0.000) 1.717 1.926 ( -0.218 -0.073 0.000) 0.230 1.997 ( 0.485 3.490 0.000) 3.523 2.010 ( -0.537 2.882 0.000) 2.931 2.070 ( 2.690 -1.855 0.000) 3.268 2.099 ( 1.473 -2.884 0.000) 3.238 2.121 ( 1.695 0.728 0.000) 1.844 2.135 ( -1.128 -0.994 0.000) 1.503 2.153 ( 2.615 -1.209 0.000) 2.881 2.228 ( -3.401 -1.044 0.000) 3.557 2.377 ( 2.636 0.784 0.000) 2.750 2.444 ( -2.146 1.431 0.000) 2.579 2.456 ( 2.931 -0.487 0.000) 2.971 2.515 ( -0.486 3.505 0.000) 3.539 2.547 ( -2.052 -0.067 0.000) 2.053 2.568 ( 1.383 5.021 0.000) 5.208 2.573 ( -2.873 4.358 0.000) 5.220 2.634 ( -3.480 4.216 0.000) 5.467 3.048 ( 0.859 5.008 0.000) 5.081 3.060 ( -0.385 4.781 0.000) 4.796 3.134 ( 0.799 1.523 0.000) 1.720 3.135 ( 0.798 1.791 0.000) 1.961 5.059 ( 0.214 -3.744 0.000) 3.750 5.060 ( 0.082 -2.759 0.000) 2.760 5.065 ( 0.512 -4.351 0.000) 4.381 5.076 ( -0.423 -4.797 0.000) 4.815 5.138 ( 0.189 1.001 0.000) 1.019 5.142 ( -0.107 0.604 0.000) 0.613 5.161 ( 0.017 0.294 0.000) 0.294 5.164 ( -0.239 0.747 0.000) 0.785 5.188 ( 0.605 0.937 0.000) 1.115 5.197 ( -0.225 0.692 0.000) 0.728 5.204 ( 0.936 1.012 0.000) 1.378 5.221 ( -0.614 1.563 0.000) 1.679 5.247 ( -0.201 0.377 0.000) 0.427 5.249 ( -0.404 -0.306 0.000) 0.506 5.276 ( -0.083 -1.011 0.000) 1.014 5.278 ( -0.247 -1.774 0.000) 1.791 5.394 ( -0.304 -5.132 0.000) 5.141 5.394 ( -0.267 -4.818 0.000) 4.825 5.457 ( 0.187 -4.600 0.000) 4.604 5.463 ( -0.338 -4.489 0.000) 4.502 13.650 ( 1.904 -2.138 0.000) 2.863 13.683 ( -1.542 -1.370 0.000) 2.063 13.696 ( 1.681 -2.386 0.000) 2.919 13.740 ( -2.248 -2.489 0.000) 3.354 13.786 ( 1.942 -0.184 0.000) 1.951 13.820 ( -1.371 -0.497 0.000) 1.458 13.863 ( 1.512 -0.320 0.000) 1.546 13.887 ( -0.761 -0.693 0.000) 1.029 14.192 ( 4.019 5.661 0.000) 6.942 14.250 ( 3.814 2.622 0.000) 4.628 14.285 ( -4.741 4.994 0.000) 6.886 14.325 ( -3.236 1.848 0.000) 3.726 14.466 ( 0.190 -1.896 0.000) 1.906 14.472 ( -0.392 -1.882 0.000) 1.922 14.501 ( 0.195 -2.317 0.000) 2.325 14.506 ( -0.431 -2.437 0.000) 2.475 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 0.000 10.221 0.000) 10.221 0.821 ( 0.000 12.798 0.000) 12.798 0.921 ( 0.000 -4.074 0.000) 4.074 0.947 ( 0.000 3.805 0.000) 3.805 0.982 ( 0.000 6.173 0.000) 6.173 1.098 ( 0.000 -4.177 0.000) 4.177 1.159 ( 0.000 -6.009 0.000) 6.009 1.198 ( 0.000 -4.810 0.000) 4.810 1.270 ( 0.000 -1.224 0.000) 1.224 1.297 ( 0.000 -0.008 0.000) 0.008 1.305 ( 0.000 -2.394 0.000) 2.394 1.332 ( 0.000 -4.707 0.000) 4.707 1.441 ( 0.000 4.199 0.000) 4.199 1.482 ( 0.000 11.599 0.000) 11.599 1.495 ( 0.000 -0.782 0.000) 0.782 1.635 ( 0.000 0.757 0.000) 0.757 1.644 ( 0.000 5.580 0.000) 5.580 1.646 ( 0.000 -0.465 0.000) 0.465 1.659 ( 0.000 -6.638 0.000) 6.638 1.703 ( 0.000 2.273 0.000) 2.273 1.742 ( 0.000 4.308 0.000) 4.308 1.796 ( 0.000 -1.283 0.000) 1.283 1.803 ( 0.000 4.284 0.000) 4.284 1.808 ( 0.000 0.024 0.000) 0.024 1.810 ( 0.000 3.685 0.000) 3.685 1.845 ( 0.000 -0.942 0.000) 0.942 1.903 ( 0.000 -3.352 0.000) 3.352 1.906 ( 0.000 -3.150 0.000) 3.150 1.995 ( 0.000 4.757 0.000) 4.757 2.032 ( 0.000 3.534 0.000) 3.534 2.058 ( 0.000 -0.662 0.000) 0.662 2.080 ( 0.000 2.844 0.000) 2.844 2.096 ( 0.000 -1.386 0.000) 1.386 2.116 ( 0.000 -0.363 0.000) 0.363 2.154 ( 0.000 3.776 0.000) 3.776 2.282 ( 0.000 -4.865 0.000) 4.865 2.315 ( 0.000 -0.621 0.000) 0.621 2.324 ( 0.000 -3.247 0.000) 3.247 2.476 ( 0.000 3.214 0.000) 3.214 2.518 ( 0.000 -0.439 0.000) 0.439 2.678 ( 0.000 1.909 0.000) 1.909 2.701 ( 0.000 0.387 0.000) 0.387 2.718 ( 0.000 1.872 0.000) 1.872 2.735 ( 0.000 0.338 0.000) 0.338 3.111 ( 0.000 3.470 0.000) 3.470 3.125 ( 0.000 1.624 0.000) 1.624 3.168 ( 0.000 3.277 0.000) 3.277 3.169 ( 0.000 3.474 0.000) 3.474 4.962 ( 0.000 -3.142 0.000) 3.142 4.963 ( 0.000 -3.097 0.000) 3.097 4.987 ( 0.000 -3.037 0.000) 3.037 4.990 ( 0.000 -3.022 0.000) 3.022 5.155 ( 0.000 0.405 0.000) 0.405 5.158 ( 0.000 0.040 0.000) 0.040 5.163 ( 0.000 1.027 0.000) 1.027 5.174 ( 0.000 -0.078 0.000) 0.078 5.176 ( 0.000 0.499 0.000) 0.499 5.189 ( 0.000 -0.238 0.000) 0.238 5.205 ( 0.000 0.178 0.000) 0.178 5.211 ( 0.000 -0.690 0.000) 0.690 5.257 ( 0.000 -0.200 0.000) 0.200 5.263 ( 0.000 -0.202 0.000) 0.202 5.284 ( 0.000 0.871 0.000) 0.871 5.291 ( 0.000 0.083 0.000) 0.083 5.367 ( 0.000 -1.110 0.000) 1.110 5.373 ( 0.000 -0.034 0.000) 0.034 5.377 ( 0.000 -1.812 0.000) 1.812 5.400 ( 0.000 -2.436 0.000) 2.436 13.575 ( 0.000 1.128 0.000) 1.128 13.614 ( 0.000 -2.529 0.000) 2.529 13.736 ( 0.000 -0.269 0.000) 0.269 13.739 ( 0.000 -0.612 0.000) 0.612 13.750 ( 0.000 1.539 0.000) 1.539 13.788 ( 0.000 -1.882 0.000) 1.882 13.846 ( 0.000 -0.380 0.000) 0.380 13.858 ( 0.000 -1.525 0.000) 1.525 14.208 ( 0.000 3.171 0.000) 3.171 14.213 ( 0.000 2.569 0.000) 2.569 14.396 ( 0.000 1.304 0.000) 1.304 14.422 ( 0.000 -1.015 0.000) 1.015 14.437 ( 0.000 -0.901 0.000) 0.901 14.447 ( 0.000 -1.873 0.000) 1.873 14.492 ( 0.000 0.512 0.000) 0.512 14.508 ( 0.000 -1.051 0.000) 1.051 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 5.391 10.108 0.000) 11.456 0.860 ( 3.636 10.848 0.000) 11.442 0.967 ( 3.546 -1.668 0.000) 3.918 0.978 ( 2.777 2.596 0.000) 3.801 1.020 ( 3.044 2.759 0.000) 4.108 1.111 ( 1.252 -5.258 0.000) 5.405 1.146 ( -1.034 -1.293 0.000) 1.655 1.215 ( 1.022 -6.368 0.000) 6.449 1.285 ( 1.305 0.613 0.000) 1.442 1.288 ( -0.016 2.415 0.000) 2.415 1.325 ( 1.946 -3.343 0.000) 3.868 1.373 ( 2.732 -5.263 0.000) 5.930 1.441 ( 0.020 3.775 0.000) 3.775 1.464 ( -2.863 6.517 0.000) 7.118 1.468 ( -2.464 0.914 0.000) 2.628 1.581 ( -5.918 -4.831 0.000) 7.639 1.623 ( -1.827 0.707 0.000) 1.959 1.624 ( 0.447 7.005 0.000) 7.019 1.654 ( 1.295 -1.633 0.000) 2.084 1.677 ( -1.606 3.202 0.000) 3.582 1.754 ( 0.024 4.173 0.000) 4.173 1.787 ( 0.242 0.592 0.000) 0.639 1.801 ( 0.321 2.698 0.000) 2.717 1.827 ( 1.365 0.767 0.000) 1.566 1.836 ( -0.679 0.818 0.000) 1.063 1.881 ( 3.748 0.988 0.000) 3.876 1.909 ( 0.521 -2.686 0.000) 2.736 1.941 ( 1.136 -0.364 0.000) 1.193 1.986 ( 0.356 1.647 0.000) 1.685 2.039 ( 0.431 2.864 0.000) 2.896 2.050 ( -0.498 -1.404 0.000) 1.490 2.071 ( -0.960 2.736 0.000) 2.899 2.095 ( 0.469 -1.008 0.000) 1.112 2.115 ( 0.066 -0.904 0.000) 0.906 2.136 ( -0.885 2.706 0.000) 2.847 2.228 ( -2.359 -4.129 0.000) 4.755 2.347 ( 2.273 0.385 0.000) 2.306 2.376 ( 2.504 -2.436 0.000) 3.494 2.490 ( 1.027 2.829 0.000) 3.009 2.530 ( 0.838 -0.711 0.000) 1.099 2.637 ( -3.381 2.223 0.000) 4.046 2.664 ( -3.024 0.271 0.000) 3.036 2.696 ( -1.959 2.172 0.000) 2.925 2.721 ( -1.454 -0.071 0.000) 1.456 3.127 ( 1.322 3.686 0.000) 3.916 3.146 ( 1.666 1.557 0.000) 2.280 3.168 ( 0.053 3.804 0.000) 3.805 3.178 ( 0.584 2.722 0.000) 2.784 4.964 ( 0.260 -3.002 0.000) 3.013 4.968 ( 0.365 -3.281 0.000) 3.301 4.985 ( -0.194 -2.993 0.000) 2.999 4.989 ( -0.131 -3.133 0.000) 3.136 5.156 ( 0.090 0.536 0.000) 0.544 5.161 ( 0.215 0.012 0.000) 0.215 5.163 ( -0.035 1.000 0.000) 1.001 5.174 ( 0.003 -0.089 0.000) 0.089 5.187 ( 0.945 0.632 0.000) 1.137 5.199 ( 0.919 0.007 0.000) 0.919 5.207 ( 0.236 0.357 0.000) 0.428 5.217 ( 0.512 -0.723 0.000) 0.886 5.253 ( -0.313 -0.347 0.000) 0.467 5.260 ( -0.386 -0.336 0.000) 0.512 5.274 ( -0.900 0.848 0.000) 1.237 5.284 ( -0.678 -0.082 0.000) 0.683 5.354 ( -0.887 -0.394 0.000) 0.971 5.363 ( -0.834 0.149 0.000) 0.847 5.379 ( -0.024 -2.497 0.000) 2.497 5.396 ( -0.415 -2.676 0.000) 2.708 13.592 ( 1.466 0.586 0.000) 1.579 13.622 ( 0.837 -2.253 0.000) 2.403 13.713 ( -1.761 0.327 0.000) 1.791 13.732 ( -1.164 -1.471 0.000) 1.876 13.765 ( 1.357 1.544 0.000) 2.056 13.804 ( 1.368 -1.952 0.000) 2.383 13.838 ( -0.667 0.142 0.000) 0.682 13.858 ( -0.037 -1.763 0.000) 1.764 14.229 ( 2.186 3.537 0.000) 4.158 14.245 ( 2.648 2.162 0.000) 3.418 14.393 ( -0.433 1.854 0.000) 1.904 14.422 ( -0.227 -0.255 0.000) 0.341 14.434 ( -0.265 -0.872 0.000) 0.912 14.449 ( 0.154 -2.058 0.000) 2.063 14.462 ( -2.505 0.268 0.000) 2.520 14.486 ( -1.814 -1.556 0.000) 2.390 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 4.335 6.734 0.000) 8.009 0.966 ( 7.070 9.271 0.000) 11.659 1.008 ( -0.445 2.913 0.000) 2.947 1.041 ( 2.438 1.628 0.000) 2.932 1.069 ( 0.836 -1.310 0.000) 1.554 1.099 ( -4.055 3.122 0.000) 5.117 1.162 ( 3.778 -7.392 0.000) 8.301 1.220 ( -1.050 -5.304 0.000) 5.407 1.299 ( 0.889 5.201 0.000) 5.277 1.310 ( 0.456 2.995 0.000) 3.030 1.369 ( 1.249 -1.559 0.000) 1.998 1.402 ( -2.274 0.732 0.000) 2.389 1.410 ( 0.110 -0.710 0.000) 0.719 1.421 ( 0.840 -3.969 0.000) 4.057 1.440 ( -0.677 -0.100 0.000) 0.685 1.468 ( -4.107 -4.193 0.000) 5.870 1.588 ( -0.669 4.173 0.000) 4.226 1.612 ( -2.289 6.241 0.000) 6.647 1.677 ( 0.780 -2.933 0.000) 3.035 1.680 ( 1.043 0.602 0.000) 1.204 1.757 ( 1.471 5.214 0.000) 5.417 1.799 ( -1.325 2.943 0.000) 3.228 1.803 ( 1.025 0.834 0.000) 1.322 1.822 ( -0.651 1.213 0.000) 1.376 1.858 ( 1.577 3.362 0.000) 3.713 1.900 ( -2.079 3.027 0.000) 3.672 1.928 ( 1.501 -1.183 0.000) 1.911 1.943 ( 0.570 1.914 0.000) 1.997 2.017 ( 1.144 -2.270 0.000) 2.542 2.037 ( -0.862 0.818 0.000) 1.188 2.048 ( 0.295 -1.641 0.000) 1.667 2.054 ( -0.277 1.319 0.000) 1.348 2.122 ( 0.572 -0.698 0.000) 0.903 2.128 ( 2.642 -1.153 0.000) 2.882 2.130 ( -0.067 1.653 0.000) 1.654 2.186 ( -2.433 -2.916 0.000) 3.797 2.400 ( 3.230 1.451 0.000) 3.541 2.432 ( 3.482 -1.552 0.000) 3.812 2.477 ( -3.217 1.827 0.000) 3.700 2.514 ( -3.411 -1.590 0.000) 3.764 2.597 ( 0.954 3.037 0.000) 3.183 2.631 ( 0.982 0.377 0.000) 1.052 2.645 ( -2.805 2.616 0.000) 3.835 2.676 ( -2.631 -0.103 0.000) 2.633 3.153 ( 1.046 4.028 0.000) 4.162 3.167 ( -0.274 4.074 0.000) 4.083 3.177 ( 1.089 1.552 0.000) 1.897 3.187 ( 0.122 1.957 0.000) 1.961 4.971 ( 0.414 -3.005 0.000) 3.034 4.976 ( 0.432 -3.332 0.000) 3.360 4.980 ( -0.347 -2.997 0.000) 3.017 4.984 ( -0.331 -3.274 0.000) 3.291 5.159 ( 0.158 0.764 0.000) 0.780 5.162 ( -0.102 0.952 0.000) 0.957 5.167 ( 0.316 0.024 0.000) 0.317 5.172 ( -0.185 -0.044 0.000) 0.190 5.208 ( 0.806 1.116 0.000) 1.377 5.212 ( 0.195 0.832 0.000) 0.855 5.222 ( 1.212 0.357 0.000) 1.264 5.230 ( 0.649 -0.711 0.000) 0.963 5.247 ( -0.499 -0.521 0.000) 0.722 5.251 ( 0.058 -0.837 0.000) 0.839 5.251 ( -1.161 0.704 0.000) 1.358 5.265 ( -1.042 -0.543 0.000) 1.175 5.340 ( -0.232 0.171 0.000) 0.288 5.346 ( -0.688 0.308 0.000) 0.754 5.378 ( 0.098 -3.007 0.000) 3.008 5.385 ( -0.509 -3.012 0.000) 3.055 13.629 ( 1.982 0.043 0.000) 1.982 13.649 ( 1.831 -1.844 0.000) 2.599 13.671 ( -2.123 0.280 0.000) 2.141 13.694 ( -2.263 -1.837 0.000) 2.915 13.798 ( 1.527 1.304 0.000) 2.008 13.822 ( -0.882 0.856 0.000) 1.229 13.834 ( 1.344 -2.016 0.000) 2.423 13.854 ( -0.507 -1.995 0.000) 2.058 14.291 ( 3.549 3.572 0.000) 5.035 14.312 ( 3.653 2.110 0.000) 4.218 14.363 ( -2.902 3.034 0.000) 4.199 14.386 ( -3.284 3.099 0.000) 4.515 14.426 ( -0.447 -2.126 0.000) 2.173 14.427 ( -0.317 -0.990 0.000) 1.039 14.452 ( 0.122 -2.482 0.000) 2.485 14.457 ( -0.598 -2.657 0.000) 2.723 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 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 11.514) 11.514 0.309 ( 0.000 0.000 14.766) 14.766 0.510 ( 0.000 0.000 24.012) 24.012 0.652 ( 0.000 0.000 -8.359) 8.359 0.760 ( 0.000 0.000 -1.066) 1.066 0.807 ( 0.000 0.000 -0.516) 0.516 0.926 ( 0.000 0.000 3.541) 3.541 0.953 ( 0.000 0.000 -2.885) 2.885 1.009 ( 0.000 0.000 -0.748) 0.748 1.161 ( 0.000 0.000 5.405) 5.405 1.209 ( 0.000 0.000 4.775) 4.775 1.337 ( 0.000 0.000 0.284) 0.284 1.344 ( 0.000 0.000 -10.479) 10.479 1.364 ( 0.000 0.000 -2.485) 2.485 1.404 ( 0.000 0.000 -4.084) 4.084 1.425 ( 0.000 0.000 -3.605) 3.605 1.574 ( 0.000 0.000 -1.885) 1.885 1.592 ( 0.000 0.000 -1.956) 1.956 1.644 ( 0.000 0.000 0.639) 0.639 1.686 ( 0.000 0.000 1.601) 1.601 1.692 ( 0.000 0.000 0.245) 0.245 1.755 ( 0.000 0.000 0.638) 0.638 1.797 ( 0.000 0.000 -3.317) 3.317 1.849 ( 0.000 0.000 0.158) 0.158 1.858 ( 0.000 0.000 3.970) 3.970 1.862 ( 0.000 0.000 -0.239) 0.239 1.864 ( 0.000 0.000 -5.070) 5.070 1.930 ( 0.000 0.000 1.238) 1.238 1.964 ( 0.000 0.000 0.442) 0.442 1.980 ( 0.000 0.000 1.044) 1.044 2.035 ( 0.000 0.000 -1.437) 1.437 2.052 ( 0.000 0.000 -1.841) 1.841 2.071 ( 0.000 0.000 1.267) 1.267 2.109 ( 0.000 0.000 5.270) 5.270 2.183 ( 0.000 0.000 1.686) 1.686 2.194 ( 0.000 0.000 -2.544) 2.544 2.327 ( 0.000 0.000 -1.976) 1.976 2.344 ( 0.000 0.000 -1.688) 1.688 2.352 ( 0.000 0.000 0.208) 0.208 2.370 ( 0.000 0.000 -0.453) 0.453 2.414 ( 0.000 0.000 0.951) 0.951 2.451 ( 0.000 0.000 -0.571) 0.571 2.621 ( 0.000 0.000 7.570) 7.570 2.779 ( 0.000 0.000 -0.164) 0.164 2.968 ( 0.000 0.000 -0.844) 0.844 3.012 ( 0.000 0.000 -2.595) 2.595 3.056 ( 0.000 0.000 0.627) 0.627 3.093 ( 0.000 0.000 -0.888) 0.888 5.067 ( 0.000 0.000 0.590) 0.590 5.091 ( 0.000 0.000 1.049) 1.049 5.093 ( 0.000 0.000 -0.347) 0.347 5.138 ( 0.000 0.000 -0.264) 0.264 5.138 ( 0.000 0.000 -0.756) 0.756 5.141 ( 0.000 0.000 -0.652) 0.652 5.142 ( 0.000 0.000 -0.234) 0.234 5.146 ( 0.000 0.000 -0.523) 0.523 5.182 ( 0.000 0.000 0.413) 0.413 5.193 ( 0.000 0.000 -0.054) 0.054 5.201 ( 0.000 0.000 0.875) 0.875 5.218 ( 0.000 0.000 -0.151) 0.151 5.243 ( 0.000 0.000 0.480) 0.480 5.274 ( 0.000 0.000 -0.719) 0.719 5.300 ( 0.000 0.000 1.026) 1.026 5.332 ( 0.000 0.000 -0.301) 0.301 5.559 ( 0.000 0.000 0.173) 0.173 5.574 ( 0.000 0.000 -0.379) 0.379 5.599 ( 0.000 0.000 0.022) 0.022 5.603 ( 0.000 0.000 -0.180) 0.180 13.606 ( 0.000 0.000 1.776) 1.776 13.694 ( 0.000 0.000 -0.860) 0.860 13.761 ( 0.000 0.000 -0.934) 0.934 13.771 ( 0.000 0.000 -0.271) 0.271 13.790 ( 0.000 0.000 0.257) 0.257 13.804 ( 0.000 0.000 -0.292) 0.292 13.865 ( 0.000 0.000 0.079) 0.079 13.868 ( 0.000 0.000 -0.046) 0.046 13.915 ( 0.000 0.000 2.996) 2.996 14.055 ( 0.000 0.000 -2.800) 2.800 14.396 ( 0.000 0.000 0.481) 0.481 14.413 ( 0.000 0.000 -0.216) 0.216 14.495 ( 0.000 0.000 0.613) 0.613 14.537 ( 0.000 0.000 -1.188) 1.188 14.580 ( 0.000 0.000 0.313) 0.313 14.587 ( 0.000 0.000 0.212) 0.212 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 7.466 0.000 8.713) 11.474 0.364 ( 10.019 0.000 7.096) 12.277 0.685 ( 3.042 0.000 -7.021) 7.652 0.748 ( 1.573 0.000 -1.934) 2.493 0.767 ( 15.733 0.000 14.412) 21.336 0.843 ( 3.421 0.000 -2.524) 4.251 0.907 ( -1.841 0.000 2.494) 3.100 0.953 ( -5.364 0.000 0.068) 5.364 1.014 ( 4.228 0.000 -5.032) 6.572 1.165 ( 0.483 0.000 5.089) 5.112 1.207 ( -0.178 0.000 4.865) 4.868 1.288 ( -2.588 0.000 -0.177) 2.594 1.346 ( -0.151 0.000 -5.160) 5.162 1.371 ( 0.459 0.000 -4.946) 4.967 1.400 ( -0.306 0.000 -3.922) 3.934 1.423 ( -0.271 0.000 -3.481) 3.492 1.568 ( -0.507 0.000 -0.007) 0.507 1.578 ( -1.290 0.000 1.612) 2.065 1.672 ( 3.185 0.000 -2.118) 3.824 1.692 ( -0.866 0.000 -0.419) 0.962 1.699 ( 1.215 0.000 1.184) 1.697 1.711 ( -2.708 0.000 0.536) 2.761 1.759 ( -3.749 0.000 -1.382) 3.996 1.795 ( -0.261 0.000 -3.013) 3.025 1.817 ( -1.557 0.000 0.611) 1.672 1.851 ( -1.266 0.000 -0.665) 1.430 1.891 ( -3.254 0.000 2.700) 4.229 1.968 ( -0.952 0.000 0.949) 1.344 1.970 ( 2.629 0.000 1.183) 2.883 1.995 ( -1.440 0.000 0.011) 1.440 2.002 ( 1.974 0.000 0.615) 2.068 2.029 ( 2.093 0.000 2.805) 3.500 2.066 ( -0.418 0.000 1.234) 1.303 2.153 ( 2.621 0.000 0.910) 2.774 2.170 ( -2.090 0.000 -2.130) 2.984 2.239 ( 1.705 0.000 1.488) 2.263 2.333 ( 0.941 0.000 -0.813) 1.243 2.338 ( -0.597 0.000 0.702) 0.922 2.381 ( 2.423 0.000 -4.338) 4.969 2.382 ( 0.143 0.000 -1.203) 1.212 2.424 ( 0.890 0.000 0.852) 1.232 2.451 ( 0.111 0.000 -0.355) 0.372 2.603 ( -2.135 0.000 5.611) 6.004 2.698 ( -5.674 0.000 3.493) 6.663 2.943 ( 0.435 0.000 0.813) 0.922 3.023 ( -0.409 0.000 -2.329) 2.364 3.069 ( 1.107 0.000 -1.778) 2.094 3.126 ( 0.776 0.000 -2.993) 3.092 5.067 ( 0.074 0.000 0.569) 0.573 5.083 ( -0.405 0.000 0.628) 0.747 5.100 ( 0.387 0.000 -0.081) 0.396 5.128 ( -0.549 0.000 -0.331) 0.641 5.133 ( 0.005 0.000 -0.242) 0.242 5.146 ( 0.242 0.000 -0.488) 0.545 5.151 ( 0.488 0.000 -0.841) 0.972 5.153 ( 0.509 0.000 -0.513) 0.723 5.182 ( 0.003 0.000 0.323) 0.323 5.183 ( -1.014 0.000 0.761) 1.268 5.190 ( -0.305 0.000 0.027) 0.306 5.210 ( -0.911 0.000 -0.372) 0.984 5.244 ( 0.273 0.000 0.325) 0.424 5.271 ( 0.002 0.000 -0.303) 0.303 5.312 ( 0.412 0.000 0.739) 0.846 5.334 ( 0.075 0.000 -0.113) 0.136 5.558 ( -0.011 0.000 0.064) 0.065 5.570 ( -0.113 0.000 -0.532) 0.544 5.603 ( -0.106 0.000 -0.139) 0.175 5.605 ( -0.053 0.000 -0.329) 0.333 13.708 ( 1.300 0.000 -0.471) 1.382 13.725 ( 5.508 0.000 -4.235) 6.948 13.758 ( 0.043 0.000 0.168) 0.173 13.775 ( 0.287 0.000 -0.543) 0.614 13.797 ( 0.626 0.000 0.240) 0.670 13.810 ( 0.569 0.000 -0.290) 0.638 13.858 ( -0.706 0.000 0.136) 0.719 13.863 ( -0.534 0.000 -0.088) 0.541 13.955 ( 3.417 0.000 1.738) 3.834 14.073 ( 1.682 0.000 -2.523) 3.033 14.301 ( -5.979 0.000 5.657) 8.231 14.388 ( -2.883 0.000 -0.705) 2.968 14.499 ( 0.301 0.000 0.624) 0.693 14.512 ( -0.637 0.000 0.947) 1.141 14.556 ( -0.029 0.000 -0.008) 0.030 14.599 ( -0.689 0.000 -1.711) 1.844 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 10.890 0.000 -0.616) 10.907 0.587 ( 10.951 0.000 3.645) 11.541 0.718 ( -4.889 0.000 -3.416) 5.965 0.765 ( 4.212 0.000 -3.794) 5.669 0.798 ( -9.052 0.000 1.566) 9.186 0.851 ( -3.646 0.000 -0.281) 3.657 0.922 ( 4.576 0.000 -7.274) 8.594 1.008 ( -2.149 0.000 -9.442) 9.683 1.131 ( 13.487 0.000 8.507) 15.946 1.181 ( 0.978 0.000 4.811) 4.910 1.199 ( -0.650 0.000 4.902) 4.945 1.291 ( 1.363 0.000 2.520) 2.865 1.337 ( -0.966 0.000 -1.219) 1.555 1.364 ( -2.111 0.000 -1.748) 2.741 1.399 ( 0.295 0.000 -3.493) 3.506 1.411 ( -0.747 0.000 -3.257) 3.341 1.556 ( 0.578 0.000 0.792) 0.981 1.570 ( 0.161 0.000 0.926) 0.940 1.624 ( -3.225 0.000 -0.422) 3.253 1.635 ( -4.508 0.000 0.596) 4.547 1.732 ( 1.878 0.000 0.053) 1.879 1.744 ( 2.211 0.000 -0.599) 2.290 1.767 ( 4.384 0.000 -1.047) 4.507 1.772 ( -1.829 0.000 -1.282) 2.233 1.808 ( 0.481 0.000 -0.278) 0.555 1.815 ( -3.271 0.000 1.922) 3.794 1.825 ( -1.104 0.000 -0.486) 1.206 1.886 ( -5.465 0.000 -0.288) 5.472 2.013 ( 1.631 0.000 1.240) 2.049 2.022 ( 2.735 0.000 2.841) 3.944 2.036 ( -0.114 0.000 -0.031) 0.118 2.060 ( -0.245 0.000 2.538) 2.549 2.071 ( 1.841 0.000 0.557) 1.923 2.120 ( -2.514 0.000 -1.239) 2.803 2.197 ( 1.840 0.000 -1.245) 2.222 2.237 ( -1.685 0.000 -0.534) 1.768 2.339 ( 0.801 0.000 0.491) 0.939 2.365 ( -1.440 0.000 -0.454) 1.510 2.395 ( 4.946 0.000 2.370) 5.485 2.445 ( 0.871 0.000 0.097) 0.876 2.449 ( 3.762 0.000 0.237) 3.770 2.454 ( -0.017 0.000 -0.240) 0.240 2.527 ( -4.258 0.000 2.275) 4.827 2.580 ( -5.703 0.000 1.151) 5.818 2.969 ( 1.642 0.000 0.024) 1.642 3.002 ( -1.455 0.000 -0.806) 1.664 3.096 ( 1.366 0.000 -2.462) 2.815 3.120 ( -0.918 0.000 -2.712) 2.863 5.070 ( 0.199 0.000 0.573) 0.607 5.075 ( -0.328 0.000 0.618) 0.699 5.108 ( 0.388 0.000 -0.296) 0.488 5.117 ( -0.502 0.000 -0.309) 0.590 5.138 ( 0.461 0.000 -0.081) 0.468 5.150 ( -0.586 0.000 -0.223) 0.627 5.154 ( 0.466 0.000 -0.335) 0.574 5.160 ( 0.035 0.000 -0.507) 0.508 5.177 ( 0.441 0.000 -0.281) 0.523 5.181 ( -0.037 0.000 0.210) 0.213 5.183 ( -0.248 0.000 0.169) 0.300 5.191 ( -0.826 0.000 -0.618) 1.032 5.254 ( 0.581 0.000 0.696) 0.907 5.266 ( -0.531 0.000 0.609) 0.808 5.320 ( 0.496 0.000 0.024) 0.497 5.331 ( -0.399 0.000 -0.142) 0.424 5.562 ( 0.321 0.000 -0.180) 0.369 5.568 ( -0.169 0.000 -0.539) 0.565 5.598 ( -0.214 0.000 -0.098) 0.235 5.599 ( -0.271 0.000 -0.118) 0.296 13.737 ( 1.293 0.000 -0.131) 1.299 13.757 ( -0.552 0.000 -0.245) 0.604 13.771 ( 1.020 0.000 0.287) 1.060 13.788 ( -0.101 0.000 -1.662) 1.665 13.814 ( 1.004 0.000 0.172) 1.019 13.825 ( 0.684 0.000 -0.303) 0.748 13.840 ( -0.829 0.000 0.249) 0.865 13.848 ( -0.887 0.000 -0.120) 0.895 14.031 ( 3.651 0.000 1.560) 3.970 14.091 ( -1.336 0.000 0.477) 1.418 14.242 ( 1.189 0.000 1.562) 1.963 14.311 ( -4.187 0.000 -0.986) 4.302 14.504 ( 0.273 0.000 0.719) 0.769 14.509 ( -0.113 0.000 0.713) 0.722 14.563 ( 0.589 0.000 -0.958) 1.125 14.579 ( -0.998 0.000 -1.521) 1.819 ======================= Grid point 40 (16/36) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 0.000 7.548 11.053) 13.385 0.514 ( 0.000 8.942 14.745) 17.244 0.659 ( 0.000 18.839 8.626) 20.720 0.788 ( 0.000 4.433 1.191) 4.590 0.807 ( 0.000 0.743 -1.682) 1.839 0.830 ( 0.000 12.053 -5.437) 13.223 0.951 ( 0.000 2.176 -2.966) 3.679 1.084 ( 0.000 10.928 2.820) 11.286 1.156 ( 0.000 9.452 0.553) 9.469 1.214 ( 0.000 4.669 1.459) 4.892 1.281 ( 0.000 5.873 3.898) 7.049 1.317 ( 0.000 -0.120 -8.498) 8.499 1.325 ( 0.000 -1.666 -3.285) 3.683 1.361 ( 0.000 3.322 0.817) 3.421 1.488 ( 0.000 4.166 -3.140) 5.217 1.511 ( 0.000 4.760 -5.377) 7.181 1.543 ( 0.000 -1.592 -0.320) 1.624 1.573 ( 0.000 -0.058 -0.073) 0.093 1.596 ( 0.000 -2.250 0.311) 2.271 1.643 ( 0.000 -2.257 -0.251) 2.270 1.716 ( 0.000 1.636 0.994) 1.914 1.741 ( 0.000 -0.993 0.137) 1.003 1.773 ( 0.000 -3.202 2.877) 4.305 1.807 ( 0.000 -3.518 1.247) 3.733 1.818 ( 0.000 -1.508 -3.478) 3.791 1.900 ( 0.000 1.992 0.390) 2.030 1.901 ( 0.000 -0.504 -1.823) 1.892 1.939 ( 0.000 0.046 2.121) 2.121 1.964 ( 0.000 -0.818 2.844) 2.959 1.967 ( 0.000 1.801 -0.290) 1.824 2.027 ( 0.000 -1.202 -2.279) 2.576 2.028 ( 0.000 1.803 0.041) 1.804 2.058 ( 0.000 0.548 0.200) 0.584 2.078 ( 0.000 -2.238 4.124) 4.692 2.197 ( 0.000 -0.427 -1.547) 1.605 2.300 ( 0.000 3.904 -5.682) 6.894 2.316 ( 0.000 -0.300 -0.520) 0.601 2.342 ( 0.000 0.485 -1.691) 1.759 2.388 ( 0.000 3.091 -0.181) 3.097 2.394 ( 0.000 1.769 0.068) 1.771 2.521 ( 0.000 7.793 -1.391) 7.916 2.529 ( 0.000 6.484 -0.491) 6.503 2.632 ( 0.000 1.204 5.746) 5.871 2.746 ( 0.000 -2.499 1.202) 2.773 2.977 ( 0.000 -0.527 0.798) 0.956 2.985 ( 0.000 1.862 -0.823) 2.036 3.055 ( 0.000 0.462 0.704) 0.842 3.088 ( 0.000 -0.283 -0.672) 0.729 5.072 ( 0.000 0.137 0.458) 0.478 5.091 ( 0.000 -1.168 -0.499) 1.270 5.100 ( 0.000 0.210 0.640) 0.674 5.119 ( 0.000 -0.934 -0.312) 0.984 5.125 ( 0.000 -1.078 -1.385) 1.755 5.145 ( 0.000 0.468 -0.661) 0.810 5.150 ( 0.000 0.461 0.149) 0.484 5.158 ( 0.000 0.834 -0.103) 0.841 5.180 ( 0.000 -0.306 0.315) 0.439 5.187 ( 0.000 -1.024 0.832) 1.319 5.197 ( 0.000 0.279 0.321) 0.425 5.222 ( 0.000 0.347 -0.222) 0.412 5.244 ( 0.000 0.223 0.260) 0.343 5.271 ( 0.000 -0.067 -0.686) 0.690 5.294 ( 0.000 -0.611 1.048) 1.213 5.321 ( 0.000 -1.001 -0.134) 1.010 5.509 ( 0.000 -4.394 0.264) 4.402 5.527 ( 0.000 -4.111 -0.418) 4.132 5.545 ( 0.000 -4.804 0.164) 4.807 5.557 ( 0.000 -4.090 -0.328) 4.103 13.595 ( 0.000 -0.872 1.619) 1.838 13.684 ( 0.000 -1.031 -1.366) 1.712 13.742 ( 0.000 -1.172 -0.713) 1.372 13.757 ( 0.000 -0.900 -0.525) 1.042 13.813 ( 0.000 1.489 0.869) 1.725 13.834 ( 0.000 -1.747 2.192) 2.803 13.861 ( 0.000 1.724 -1.436) 2.244 13.891 ( 0.000 1.175 -0.395) 1.240 13.994 ( 0.000 5.528 -0.347) 5.539 14.061 ( 0.000 1.226 -2.210) 2.527 14.390 ( 0.000 -0.472 0.555) 0.728 14.416 ( 0.000 0.301 -0.721) 0.781 14.490 ( 0.000 -0.497 0.593) 0.774 14.525 ( 0.000 -1.121 -0.874) 1.422 14.526 ( 0.000 -2.904 1.841) 3.438 14.564 ( 0.000 -1.881 -0.264) 1.900 ======================= Grid point 41 (17/36) ======================= q-point: ( 0.20 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 5.250 7.779 7.416) 11.961 0.612 ( 7.055 12.596 8.277) 16.642 0.773 ( 1.859 2.876 -1.796) 3.867 0.834 ( 3.710 3.829 -2.044) 5.710 0.843 ( 7.841 7.600 3.619) 11.504 0.879 ( 6.267 13.055 -0.516) 14.491 1.001 ( 2.689 1.876 -4.284) 5.395 1.074 ( -1.484 11.529 2.630) 11.918 1.111 ( -3.631 11.429 0.941) 12.029 1.188 ( -1.933 -0.955 1.819) 2.821 1.236 ( -0.653 4.428 1.660) 4.774 1.316 ( -0.324 0.265 -5.400) 5.416 1.341 ( -1.178 4.300 0.280) 4.467 1.364 ( 1.916 0.818 -0.708) 2.200 1.478 ( -1.495 2.281 -3.279) 4.266 1.491 ( -0.214 4.678 -2.619) 5.365 1.553 ( -0.579 -1.114 1.004) 1.608 1.568 ( -0.394 1.339 0.580) 1.511 1.622 ( 2.228 -1.998 -1.233) 3.237 1.648 ( -0.333 -1.853 -0.853) 2.067 1.690 ( -3.257 -1.404 -0.058) 3.547 1.708 ( -1.961 -2.381 -0.468) 3.120 1.741 ( 0.654 1.062 0.947) 1.566 1.787 ( -1.236 -3.651 1.036) 3.991 1.849 ( 0.491 1.273 -0.873) 1.620 1.862 ( -1.633 1.670 -1.027) 2.552 1.899 ( -1.760 -0.350 1.438) 2.300 1.949 ( -0.183 -0.324 1.291) 1.344 1.973 ( 2.443 0.544 0.558) 2.564 1.979 ( -1.087 0.686 1.034) 1.650 2.009 ( 0.717 0.259 0.537) 0.933 2.041 ( 0.819 1.731 -0.408) 1.958 2.081 ( 2.705 -0.746 0.868) 2.938 2.139 ( 2.980 -1.640 1.002) 3.546 2.176 ( -1.812 0.128 -1.427) 2.310 2.254 ( -1.723 1.213 -1.091) 2.373 2.336 ( 0.603 0.395 -1.146) 1.354 2.358 ( 2.117 0.087 -1.662) 2.693 2.403 ( 1.027 3.981 -0.477) 4.139 2.417 ( 1.196 2.990 -0.615) 3.278 2.504 ( -1.352 5.938 0.045) 6.090 2.527 ( -0.569 6.022 -0.974) 6.127 2.605 ( -2.582 0.483 4.448) 5.166 2.689 ( -4.822 -0.774 2.522) 5.496 2.962 ( 0.479 1.999 0.750) 2.188 3.011 ( 0.362 -0.158 -1.803) 1.846 3.067 ( 1.129 0.240 -0.776) 1.391 3.107 ( 1.009 -0.852 -1.182) 1.772 5.073 ( 0.149 0.200 0.476) 0.538 5.096 ( -0.300 0.594 0.455) 0.806 5.097 ( 0.449 -1.200 -0.415) 1.347 5.121 ( -0.034 -0.141 -0.594) 0.612 5.128 ( 0.383 -1.599 -0.978) 1.913 5.140 ( -0.269 0.388 -0.351) 0.588 5.152 ( 0.235 0.415 -0.090) 0.485 5.165 ( 0.565 0.655 -0.193) 0.886 5.177 ( -0.613 -0.530 0.634) 1.029 5.185 ( 0.015 -0.190 0.224) 0.294 5.194 ( -0.306 0.348 0.154) 0.488 5.210 ( -0.938 0.437 -0.210) 1.055 5.244 ( 0.159 0.207 0.371) 0.454 5.269 ( -0.122 -0.102 -0.278) 0.320 5.299 ( 0.230 -1.154 0.733) 1.386 5.321 ( -0.116 -1.235 -0.059) 1.241 5.506 ( -0.191 -4.616 0.105) 4.621 5.515 ( -0.506 -4.757 -0.277) 4.792 5.553 ( 0.184 -4.476 -0.094) 4.480 5.557 ( -0.054 -4.037 -0.240) 4.045 13.660 ( 4.194 -3.327 0.088) 5.354 13.696 ( 1.043 -1.197 -0.903) 1.826 13.745 ( 0.190 -0.817 -0.123) 0.848 13.756 ( -0.003 -1.444 -0.513) 1.533 13.809 ( 0.236 -0.020 0.462) 0.519 13.842 ( -0.036 0.015 1.197) 1.198 13.854 ( -0.570 0.750 -0.702) 1.175 13.885 ( -0.582 1.297 -0.466) 1.496 14.017 ( 2.413 4.816 0.503) 5.410 14.098 ( 3.081 2.139 -2.695) 4.618 14.328 ( -5.272 2.302 2.741) 6.373 14.379 ( -2.829 -0.537 -0.370) 2.903 14.494 ( 0.222 -0.602 0.675) 0.931 14.504 ( -0.291 -0.820 0.969) 1.302 14.534 ( 0.154 -1.846 -0.480) 1.914 14.564 ( -0.535 -2.663 -1.157) 2.952 ======================= Grid point 42 (18/36) ======================= q-point: ( 0.40 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 10.084 4.938 0.103) 11.228 0.745 ( -4.340 3.956 -2.037) 6.216 0.782 ( 7.886 11.587 4.178) 14.625 0.898 ( 2.285 0.516 -3.331) 4.072 0.924 ( 1.073 7.069 -6.212) 9.471 0.958 ( -3.559 11.713 0.435) 12.250 1.015 ( -3.129 5.916 -4.344) 7.979 1.038 ( -2.433 13.274 -0.244) 13.497 1.119 ( 8.287 3.983 4.100) 10.067 1.192 ( -0.065 0.119 1.525) 1.531 1.260 ( 3.499 -0.102 0.561) 3.545 1.310 ( -0.567 -1.638 -2.134) 2.750 1.339 ( 1.627 6.820 3.121) 7.674 1.394 ( -0.439 4.257 0.783) 4.351 1.459 ( -0.293 2.056 -1.718) 2.695 1.473 ( -0.971 3.477 -1.909) 4.084 1.541 ( 0.461 -0.784 1.476) 1.734 1.565 ( 0.193 0.900 0.412) 1.008 1.592 ( -3.456 -2.518 -0.330) 4.289 1.606 ( -2.857 -0.582 -0.343) 2.935 1.680 ( 1.764 -2.711 0.803) 3.333 1.722 ( 0.413 -2.101 -1.202) 2.456 1.738 ( -0.462 -1.351 0.468) 1.502 1.774 ( -0.935 -1.531 -0.995) 2.051 1.812 ( 1.037 2.522 1.695) 3.210 1.872 ( -0.044 2.120 -0.398) 2.157 1.882 ( -0.964 2.278 1.598) 2.945 1.903 ( -3.340 3.660 0.975) 5.050 1.966 ( 2.048 -1.427 1.893) 3.133 2.010 ( -0.826 -1.342 1.876) 2.450 2.047 ( 2.377 0.812 -0.837) 2.647 2.072 ( 2.220 1.239 -1.250) 2.834 2.114 ( -0.064 0.263 -1.157) 1.189 2.121 ( -2.660 0.243 -1.921) 3.290 2.192 ( 2.027 -0.417 0.573) 2.147 2.227 ( -1.322 -0.460 -0.446) 1.469 2.389 ( 4.450 -0.364 1.760) 4.799 2.404 ( 1.147 4.992 0.602) 5.157 2.418 ( 0.036 4.228 -0.145) 4.231 2.450 ( 2.833 1.610 -0.276) 3.270 2.481 ( -1.083 2.023 1.120) 2.553 2.505 ( -0.700 3.291 -0.169) 3.369 2.535 ( -3.364 2.048 0.990) 4.062 2.574 ( -5.823 -0.458 0.870) 5.905 2.982 ( 1.188 1.698 0.237) 2.086 3.004 ( -0.837 0.789 -0.423) 1.225 3.095 ( 1.283 0.103 -1.995) 2.374 3.113 ( -0.387 -0.307 -1.940) 2.002 5.078 ( 0.321 0.357 0.496) 0.690 5.086 ( -0.478 0.508 0.517) 0.869 5.109 ( 0.537 -0.586 -0.749) 1.092 5.117 ( -0.250 -0.126 -0.850) 0.895 5.137 ( 0.365 -0.473 -0.051) 0.600 5.140 ( 0.217 -0.302 -0.073) 0.379 5.157 ( 0.162 -0.123 -0.374) 0.425 5.162 ( -0.573 -0.556 -0.181) 0.818 5.175 ( 0.311 0.497 -0.004) 0.586 5.181 ( -0.369 0.194 -0.217) 0.470 5.189 ( -0.012 0.609 0.225) 0.650 5.194 ( -0.487 0.704 0.074) 0.859 5.252 ( 0.500 -0.091 0.686) 0.854 5.263 ( -0.518 -0.209 0.603) 0.821 5.304 ( 0.419 -1.462 -0.006) 1.521 5.315 ( -0.476 -1.490 -0.132) 1.569 5.505 ( 0.119 -4.999 -0.139) 5.002 5.509 ( -0.196 -5.175 -0.337) 5.190 5.552 ( -0.088 -4.095 -0.057) 4.096 5.554 ( -0.199 -3.993 -0.139) 4.001 13.714 ( 0.825 -2.658 0.146) 2.787 13.717 ( 0.767 -2.173 0.120) 2.307 13.748 ( 0.672 -1.491 0.428) 1.691 13.764 ( 0.028 -1.569 -1.335) 2.060 13.819 ( 0.393 -1.521 0.378) 1.615 13.829 ( -0.598 -0.100 0.056) 0.609 13.851 ( 0.371 1.514 0.423) 1.615 13.868 ( -0.992 1.718 -0.284) 2.004 14.086 ( 3.912 4.672 1.017) 6.178 14.149 ( -0.245 4.360 -1.267) 4.547 14.246 ( -0.379 0.940 1.782) 2.050 14.306 ( -4.018 -0.152 -0.765) 4.093 14.498 ( 0.253 -0.778 0.682) 1.065 14.503 ( -0.117 -0.711 0.660) 0.978 14.539 ( 0.379 -1.949 -0.920) 2.188 14.549 ( -0.642 -2.410 -1.203) 2.770 ======================= Grid point 45 (19/36) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 0.000 12.073 5.863) 13.421 0.681 ( 0.000 8.613 12.613) 15.273 0.846 ( 0.000 3.762 -3.202) 4.941 0.854 ( 0.000 5.775 2.349) 6.235 0.937 ( 0.000 1.710 -1.004) 1.983 1.089 ( 0.000 6.044 -3.333) 6.902 1.120 ( 0.000 15.979 0.040) 15.979 1.185 ( 0.000 -2.203 -3.294) 3.962 1.238 ( 0.000 5.425 0.201) 5.429 1.299 ( 0.000 2.417 -0.709) 2.519 1.335 ( 0.000 -2.467 2.034) 3.197 1.379 ( 0.000 -2.718 0.715) 2.811 1.412 ( 0.000 8.612 0.808) 8.650 1.413 ( 0.000 -1.478 -2.592) 2.984 1.456 ( 0.000 -4.345 -0.817) 4.421 1.529 ( 0.000 7.629 -2.080) 7.908 1.579 ( 0.000 4.119 1.036) 4.247 1.616 ( 0.000 2.835 1.027) 3.015 1.644 ( 0.000 2.614 -0.362) 2.639 1.698 ( 0.000 -2.983 0.331) 3.001 1.709 ( 0.000 5.786 -1.548) 5.989 1.718 ( 0.000 -1.359 -3.266) 3.537 1.751 ( 0.000 1.843 3.602) 4.046 1.762 ( 0.000 0.631 0.582) 0.859 1.790 ( 0.000 -1.579 -4.634) 4.895 1.885 ( 0.000 0.479 -0.364) 0.602 1.888 ( 0.000 -0.505 2.763) 2.808 1.936 ( 0.000 1.121 1.044) 1.532 1.987 ( 0.000 -0.338 -1.200) 1.247 2.004 ( 0.000 0.342 1.990) 2.019 2.015 ( 0.000 -0.498 -0.608) 0.786 2.054 ( 0.000 2.368 1.178) 2.644 2.064 ( 0.000 1.356 -0.316) 1.392 2.088 ( 0.000 1.222 -0.960) 1.554 2.170 ( 0.000 -1.750 0.061) 1.751 2.307 ( 0.000 -1.315 -2.737) 3.036 2.318 ( 0.000 0.240 0.066) 0.249 2.355 ( 0.000 -1.003 -3.804) 3.934 2.438 ( 0.000 2.419 1.332) 2.761 2.470 ( 0.000 3.831 -0.807) 3.916 2.651 ( 0.000 3.613 0.478) 3.645 2.656 ( 0.000 4.043 0.409) 4.064 2.677 ( 0.000 3.713 2.248) 4.340 2.718 ( 0.000 0.813 1.093) 1.363 3.021 ( 0.000 4.290 0.600) 4.332 3.052 ( 0.000 4.383 -1.017) 4.499 3.090 ( 0.000 3.250 0.333) 3.267 3.097 ( 0.000 1.904 0.200) 1.915 5.035 ( 0.000 -4.080 -0.740) 4.147 5.044 ( 0.000 -4.392 -0.734) 4.453 5.054 ( 0.000 -2.475 -0.178) 2.481 5.073 ( 0.000 -4.242 -0.867) 4.330 5.139 ( 0.000 1.240 0.437) 1.315 5.153 ( 0.000 -0.001 -0.164) 0.164 5.157 ( 0.000 0.430 0.774) 0.886 5.173 ( 0.000 -0.121 0.036) 0.126 5.173 ( 0.000 0.705 0.042) 0.706 5.178 ( 0.000 0.413 0.159) 0.443 5.206 ( 0.000 0.418 0.550) 0.691 5.224 ( 0.000 -0.585 -0.431) 0.726 5.256 ( 0.000 0.964 -0.066) 0.967 5.268 ( 0.000 -0.713 -0.789) 1.064 5.280 ( 0.000 -0.485 0.956) 1.072 5.297 ( 0.000 -0.797 0.278) 0.845 5.416 ( 0.000 -3.721 0.456) 3.749 5.435 ( 0.000 -4.047 -0.315) 4.059 5.437 ( 0.000 -4.726 0.553) 4.758 5.464 ( 0.000 -4.215 -0.500) 4.245 13.580 ( 0.000 -0.484 1.214) 1.307 13.651 ( 0.000 -2.031 -1.588) 2.578 13.727 ( 0.000 -0.290 -0.337) 0.445 13.739 ( 0.000 -0.811 -0.618) 1.019 13.790 ( 0.000 -1.970 2.263) 3.000 13.828 ( 0.000 -0.360 1.134) 1.189 13.869 ( 0.000 -0.752 -0.029) 0.752 13.883 ( 0.000 -1.588 -1.204) 1.993 14.110 ( 0.000 5.613 -0.081) 5.614 14.126 ( 0.000 4.554 -0.775) 4.620 14.387 ( 0.000 0.387 0.758) 0.851 14.424 ( 0.000 0.395 -0.820) 0.910 14.468 ( 0.000 -1.617 0.415) 1.670 14.490 ( 0.000 -2.288 -0.428) 2.328 14.491 ( 0.000 -0.658 0.558) 0.863 14.527 ( 0.000 -1.534 -0.721) 1.695 ======================= Grid point 46 (20/36) ======================= q-point: ( 0.20 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 3.167 11.846 4.445) 13.043 0.781 ( 7.218 6.819 10.057) 14.133 0.868 ( 1.262 5.976 -1.855) 6.383 0.888 ( 3.219 4.024 -0.782) 5.212 0.977 ( 2.532 2.160 -3.586) 4.892 1.096 ( 0.743 3.039 -1.404) 3.429 1.172 ( 3.065 7.615 -0.160) 8.211 1.184 ( -0.043 0.347 -5.424) 5.435 1.243 ( 2.062 9.255 2.148) 9.722 1.268 ( -1.956 4.333 0.710) 4.807 1.351 ( -0.152 0.103 0.115) 0.217 1.373 ( -2.097 5.291 0.438) 5.708 1.377 ( 0.144 -1.042 1.507) 1.838 1.423 ( 0.476 1.716 -0.028) 1.781 1.464 ( 0.087 -3.637 -1.634) 3.988 1.494 ( -1.929 5.672 -1.871) 6.277 1.563 ( -0.791 -0.272 0.443) 0.947 1.611 ( -1.689 2.114 0.009) 2.706 1.643 ( -2.541 1.622 -0.386) 3.039 1.667 ( -1.500 1.676 0.905) 2.425 1.695 ( -1.103 -0.927 0.192) 1.453 1.721 ( 0.639 1.464 -0.647) 1.723 1.739 ( 1.781 5.340 -0.667) 5.669 1.750 ( -0.193 1.754 -0.425) 1.815 1.837 ( 2.175 -1.244 -2.433) 3.492 1.884 ( -0.118 0.872 0.402) 0.967 1.896 ( -0.058 0.644 2.404) 2.489 1.944 ( 1.129 0.338 1.100) 1.612 1.999 ( 0.870 1.203 0.097) 1.488 2.020 ( 0.789 0.991 0.403) 1.329 2.042 ( -1.231 2.474 0.680) 2.845 2.048 ( 0.769 -1.101 1.449) 1.976 2.063 ( 2.344 0.153 -1.571) 2.826 2.111 ( 1.620 -0.438 -0.554) 1.767 2.160 ( -0.601 -1.317 0.363) 1.493 2.262 ( -2.348 -0.820 -1.763) 3.049 2.342 ( 0.458 0.038 -0.764) 0.891 2.364 ( 2.445 0.267 -2.645) 3.612 2.470 ( 1.740 1.867 1.231) 2.833 2.495 ( 2.025 3.550 -0.532) 4.121 2.606 ( -3.889 2.500 1.553) 4.877 2.632 ( -2.199 4.459 0.264) 4.978 2.647 ( -2.941 2.514 1.431) 4.125 2.690 ( -2.614 2.036 0.008) 3.313 3.031 ( 0.932 4.672 0.459) 4.786 3.059 ( 0.478 4.693 -0.601) 4.755 3.095 ( 0.729 2.629 -0.235) 2.738 3.114 ( 1.061 1.984 -0.253) 2.264 5.041 ( 0.522 -4.131 -0.639) 4.213 5.049 ( 0.425 -4.242 -0.672) 4.316 5.055 ( 0.124 -2.763 -0.168) 2.771 5.073 ( -0.045 -4.279 -0.766) 4.348 5.138 ( -0.034 1.222 0.346) 1.271 5.150 ( -0.226 0.437 0.114) 0.505 5.157 ( -0.030 0.139 0.269) 0.304 5.172 ( -0.360 0.451 -0.062) 0.580 5.180 ( 0.573 0.649 0.199) 0.889 5.184 ( 0.708 0.282 -0.023) 0.762 5.205 ( -0.062 0.643 0.491) 0.812 5.223 ( -0.145 0.234 -0.402) 0.487 5.254 ( -0.146 0.618 0.078) 0.639 5.266 ( -0.203 -0.573 -0.317) 0.686 5.275 ( -0.356 -0.795 0.615) 1.066 5.292 ( -0.482 -1.035 0.211) 1.162 5.406 ( -0.705 -4.025 0.239) 4.093 5.410 ( -1.122 -4.489 0.112) 4.628 5.453 ( 0.432 -4.535 0.113) 4.557 5.465 ( -0.041 -4.276 -0.317) 4.288 13.612 ( 2.569 -1.424 1.031) 3.113 13.662 ( 0.974 -1.970 -0.969) 2.402 13.728 ( -0.891 -1.129 0.109) 1.443 13.733 ( 0.306 -0.426 -0.710) 0.883 13.783 ( -0.180 -1.496 1.337) 2.014 13.842 ( 0.842 -0.690 1.097) 1.545 13.851 ( -1.357 -0.844 -0.310) 1.627 13.885 ( -0.033 -1.275 -0.848) 1.531 14.129 ( 2.190 5.662 0.232) 6.076 14.162 ( 2.935 4.061 -1.156) 5.142 14.369 ( -1.885 1.279 0.636) 2.365 14.390 ( -3.223 1.848 -0.329) 3.730 14.467 ( -0.164 -1.879 0.327) 1.915 14.481 ( -0.519 -1.630 0.192) 1.721 14.494 ( 0.331 -1.784 -0.122) 1.819 14.516 ( -0.779 -1.768 -0.634) 2.033 ======================= Grid point 47 (21/36) ======================= q-point: ( 0.40 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 7.510 9.190 0.020) 11.869 0.859 ( -3.233 6.712 -2.008) 7.716 0.925 ( 4.357 3.759 3.911) 6.958 0.946 ( 1.536 4.816 -1.318) 5.224 0.996 ( 2.024 2.925 -4.452) 5.699 1.090 ( -3.314 1.252 1.681) 3.921 1.201 ( 0.952 3.093 -1.243) 3.467 1.209 ( 1.331 1.738 -1.565) 2.691 1.260 ( 1.433 7.072 0.976) 7.282 1.281 ( 0.461 4.907 -0.877) 5.006 1.318 ( -1.283 5.381 -1.427) 5.713 1.339 ( -1.858 3.578 -1.904) 4.458 1.404 ( 1.935 0.459 2.208) 2.972 1.439 ( 1.350 -0.053 0.439) 1.420 1.457 ( -0.548 -0.373 -1.170) 1.345 1.487 ( -0.507 1.536 -0.328) 1.650 1.529 ( -1.965 -2.255 0.107) 2.993 1.566 ( -2.785 -0.020 0.674) 2.865 1.593 ( 2.322 0.867 -1.611) 2.956 1.652 ( -2.386 2.397 -2.008) 3.933 1.690 ( 1.657 4.941 2.423) 5.747 1.729 ( -1.629 3.508 1.184) 4.045 1.766 ( 2.214 3.007 -0.417) 3.757 1.783 ( 1.500 4.721 0.038) 4.953 1.844 ( -0.852 -0.028 2.638) 2.772 1.863 ( -1.381 0.394 2.773) 3.123 1.924 ( 2.261 0.551 1.665) 2.861 1.963 ( -0.652 0.422 2.851) 2.955 2.001 ( 0.276 3.795 0.030) 3.805 2.019 ( -0.987 2.739 0.618) 2.976 2.040 ( 1.333 -1.818 -2.368) 3.269 2.062 ( 1.022 -2.301 -2.836) 3.792 2.103 ( 0.330 -0.086 -1.743) 1.776 2.124 ( -0.554 0.057 -0.997) 1.142 2.174 ( 1.967 -1.366 1.424) 2.786 2.216 ( -2.106 -0.940 -0.906) 2.478 2.385 ( 3.975 0.218 0.894) 4.080 2.440 ( 4.730 -0.054 -0.923) 4.820 2.478 ( -3.011 0.282 2.234) 3.760 2.522 ( -0.391 2.975 0.498) 3.041 2.547 ( -0.328 2.553 -0.353) 2.598 2.564 ( -2.869 3.083 0.345) 4.226 2.579 ( -2.088 3.818 0.216) 4.357 2.623 ( -3.516 4.095 -1.048) 5.498 3.052 ( 0.860 4.938 0.412) 5.029 3.063 ( -0.185 4.983 0.256) 4.993 3.116 ( 1.039 2.270 -1.149) 2.748 3.127 ( 0.082 2.057 -0.999) 2.288 5.052 ( 0.443 -3.845 -0.425) 3.893 5.056 ( 0.026 -3.190 -0.297) 3.203 5.060 ( 0.509 -4.336 -0.454) 4.390 5.070 ( -0.350 -4.375 -0.579) 4.427 5.140 ( 0.232 0.989 0.222) 1.040 5.146 ( -0.206 0.554 0.221) 0.631 5.155 ( 0.011 0.349 -0.221) 0.413 5.161 ( -0.512 0.664 -0.259) 0.877 5.193 ( 0.614 0.896 0.324) 1.134 5.200 ( 0.397 1.217 -0.001) 1.280 5.204 ( 0.225 0.715 0.240) 0.787 5.216 ( -0.498 1.315 -0.274) 1.433 5.252 ( 0.084 -0.030 0.449) 0.458 5.259 ( -0.435 -0.266 0.686) 0.855 5.272 ( 0.133 -1.396 -0.222) 1.420 5.280 ( -0.587 -1.391 -0.013) 1.510 5.395 ( -0.327 -4.728 0.040) 4.739 5.395 ( -0.343 -4.753 0.037) 4.765 5.457 ( 0.124 -4.505 0.043) 4.507 5.461 ( -0.244 -4.405 -0.113) 4.413 13.661 ( 1.830 -1.910 0.963) 2.815 13.681 ( 0.271 -1.461 0.126) 1.492 13.711 ( 0.031 -1.970 0.754) 2.109 13.731 ( -0.914 -1.711 -0.752) 2.081 13.792 ( 1.019 -0.769 0.422) 1.345 13.818 ( -1.434 -0.571 -0.040) 1.545 13.863 ( 0.929 -0.774 -0.045) 1.210 13.879 ( -0.558 -0.910 -0.640) 1.245 14.194 ( 3.809 5.312 0.244) 6.541 14.230 ( 2.828 3.656 -1.398) 4.829 14.300 ( -3.538 3.762 0.923) 5.246 14.323 ( -3.280 2.048 -0.217) 3.873 14.465 ( 0.011 -2.307 -0.049) 2.308 14.470 ( -0.508 -2.454 -0.235) 2.517 14.502 ( 0.328 -1.632 0.086) 1.667 14.506 ( -0.198 -1.699 -0.033) 1.710 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.000 9.086 1.350) 9.186 0.837 ( 0.000 5.604 5.096) 7.575 0.946 ( 0.000 5.384 0.005) 5.384 0.953 ( 0.000 0.162 2.988) 2.992 0.991 ( 0.000 5.944 1.621) 6.161 1.087 ( 0.000 -4.283 -0.918) 4.380 1.181 ( 0.000 -3.305 1.417) 3.596 1.197 ( 0.000 2.278 -3.084) 3.834 1.254 ( 0.000 -4.516 1.161) 4.662 1.255 ( 0.000 -0.855 -3.927) 4.019 1.301 ( 0.000 -4.171 -0.726) 4.234 1.304 ( 0.000 -5.502 -2.984) 6.260 1.457 ( 0.000 2.136 1.907) 2.864 1.475 ( 0.000 3.011 2.149) 3.699 1.516 ( 0.000 8.261 0.560) 8.280 1.642 ( 0.000 0.253 0.007) 0.253 1.644 ( 0.000 3.697 0.651) 3.754 1.656 ( 0.000 -0.601 0.514) 0.791 1.669 ( 0.000 -2.681 -0.041) 2.681 1.679 ( 0.000 0.227 -0.929) 0.957 1.721 ( 0.000 1.432 -3.636) 3.908 1.736 ( 0.000 3.286 -0.957) 3.423 1.764 ( 0.000 0.143 -2.568) 2.572 1.803 ( 0.000 -0.652 -3.907) 3.961 1.840 ( 0.000 4.228 3.121) 5.255 1.897 ( 0.000 1.465 3.412) 3.713 1.900 ( 0.000 -0.594 2.187) 2.267 1.949 ( 0.000 -2.576 1.541) 3.002 2.003 ( 0.000 2.337 -1.339) 2.693 2.008 ( 0.000 2.941 1.624) 3.359 2.047 ( 0.000 1.865 -2.855) 3.410 2.073 ( 0.000 0.407 -1.838) 1.882 2.084 ( 0.000 -0.539 0.425) 0.686 2.093 ( 0.000 -0.543 -1.675) 1.761 2.161 ( 0.000 1.585 0.560) 1.681 2.244 ( 0.000 -5.111 -3.522) 6.207 2.319 ( 0.000 -0.081 0.405) 0.413 2.323 ( 0.000 -0.852 0.215) 0.879 2.487 ( 0.000 2.135 0.805) 2.282 2.512 ( 0.000 0.122 -0.546) 0.559 2.689 ( 0.000 1.370 0.926) 1.654 2.700 ( 0.000 0.790 0.283) 0.839 2.738 ( 0.000 1.417 1.213) 1.865 2.747 ( 0.000 0.561 0.806) 0.982 3.111 ( 0.000 3.223 0.053) 3.224 3.120 ( 0.000 2.069 -0.354) 2.099 3.172 ( 0.000 3.293 0.253) 3.303 3.173 ( 0.000 3.304 0.257) 3.314 4.950 ( 0.000 -2.992 -0.829) 3.104 4.952 ( 0.000 -3.225 -0.763) 3.314 4.986 ( 0.000 -2.974 -0.202) 2.981 4.986 ( 0.000 -2.836 -0.307) 2.852 5.150 ( 0.000 0.190 -0.151) 0.243 5.152 ( 0.000 -0.041 -0.297) 0.300 5.175 ( 0.000 0.772 0.394) 0.867 5.177 ( 0.000 0.464 0.293) 0.548 5.182 ( 0.000 0.101 0.311) 0.327 5.187 ( 0.000 -0.100 -0.123) 0.158 5.202 ( 0.000 -0.478 -0.212) 0.523 5.205 ( 0.000 -0.665 -0.381) 0.766 5.258 ( 0.000 0.437 0.317) 0.540 5.270 ( 0.000 -0.204 0.464) 0.507 5.283 ( 0.000 0.781 -0.118) 0.790 5.293 ( 0.000 -0.134 -0.028) 0.137 5.368 ( 0.000 -1.055 0.215) 1.077 5.377 ( 0.000 -1.720 -0.061) 1.721 5.384 ( 0.000 -0.424 0.758) 0.868 5.401 ( 0.000 -1.945 0.015) 1.945 13.581 ( 0.000 0.725 0.567) 0.920 13.609 ( 0.000 -1.856 -0.475) 1.915 13.724 ( 0.000 -0.130 -0.701) 0.713 13.726 ( 0.000 -0.411 -0.677) 0.792 13.772 ( 0.000 0.471 1.421) 1.497 13.800 ( 0.000 -1.856 0.701) 1.984 13.851 ( 0.000 -0.620 0.264) 0.674 13.854 ( 0.000 -0.941 -0.346) 1.002 14.206 ( 0.000 3.093 -0.101) 3.095 14.210 ( 0.000 2.709 -0.275) 2.723 14.405 ( 0.000 1.261 0.797) 1.491 14.425 ( 0.000 -0.373 0.081) 0.381 14.436 ( 0.000 -1.246 -0.002) 1.246 14.443 ( 0.000 -1.877 -0.355) 1.910 14.488 ( 0.000 0.288 -0.235) 0.372 14.501 ( 0.000 -0.969 -0.562) 1.120 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.20 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 2.197 9.901 2.094) 10.356 0.911 ( 4.867 4.705 3.157) 7.469 0.969 ( 2.129 2.119 -0.487) 3.043 0.985 ( 1.799 2.466 1.377) 3.348 1.011 ( 2.216 3.040 -0.377) 3.781 1.089 ( 0.850 -2.205 -0.208) 2.373 1.173 ( -0.326 -0.747 0.164) 0.832 1.240 ( 2.833 0.205 -1.187) 3.078 1.241 ( -0.283 -1.939 -1.231) 2.314 1.265 ( 0.738 -1.526 -1.316) 2.146 1.310 ( 0.805 -3.668 -1.215) 3.947 1.339 ( 2.397 -5.452 -3.171) 6.747 1.450 ( -2.527 1.888 1.380) 3.443 1.461 ( 0.219 1.268 1.838) 2.244 1.500 ( -3.169 5.087 1.575) 6.197 1.581 ( -5.865 -2.839 -0.208) 6.519 1.606 ( 0.024 5.484 -1.137) 5.600 1.621 ( -2.355 1.372 -1.105) 2.941 1.661 ( -1.410 1.922 -0.245) 2.396 1.668 ( 1.170 -0.756 0.391) 1.448 1.752 ( 1.700 2.356 -1.150) 3.125 1.766 ( 1.807 3.109 -0.514) 3.633 1.794 ( 2.376 0.631 -2.075) 3.217 1.819 ( 1.044 0.066 -0.262) 1.079 1.838 ( 0.634 2.372 0.780) 2.576 1.883 ( -0.185 -0.305 0.855) 0.927 1.941 ( 2.059 0.927 3.459) 4.130 1.981 ( 1.756 -2.864 1.753) 3.789 1.986 ( -1.565 3.875 0.266) 4.188 2.021 ( 0.203 2.281 -1.325) 2.646 2.052 ( -0.823 -1.592 -0.032) 1.793 2.061 ( 1.653 0.268 -2.229) 2.788 2.080 ( -0.578 1.167 0.434) 1.373 2.104 ( 1.218 -0.670 -1.114) 1.782 2.154 ( -0.440 1.337 1.053) 1.758 2.214 ( -1.759 -3.604 -1.570) 4.306 2.343 ( 1.888 0.343 -0.178) 1.927 2.357 ( 2.563 -0.794 -1.173) 2.929 2.504 ( 1.176 1.663 0.948) 2.246 2.527 ( 1.167 -0.233 -0.321) 1.233 2.646 ( -3.580 1.733 0.865) 4.070 2.665 ( -3.165 0.262 0.148) 3.180 2.708 ( -2.516 1.967 0.877) 3.311 2.726 ( -2.032 0.333 0.261) 2.075 3.126 ( 1.269 3.433 -0.004) 3.661 3.139 ( 1.490 2.094 -0.540) 2.626 3.173 ( 0.094 3.579 0.347) 3.597 3.180 ( 0.465 2.783 0.102) 2.823 4.954 ( 0.409 -3.000 -0.680) 3.103 4.957 ( 0.465 -3.267 -0.731) 3.380 4.983 ( -0.218 -2.888 -0.208) 2.904 4.986 ( -0.137 -3.055 -0.296) 3.073 5.151 ( 0.164 0.329 -0.151) 0.398 5.154 ( 0.209 0.027 -0.296) 0.363 5.172 ( -0.249 0.870 0.480) 1.025 5.180 ( -0.181 0.138 0.134) 0.264 5.187 ( 0.868 0.420 0.173) 0.980 5.196 ( 0.875 0.315 -0.167) 0.945 5.208 ( 0.540 -0.516 -0.105) 0.754 5.212 ( 0.612 -0.702 -0.326) 0.987 5.253 ( -0.462 0.279 0.233) 0.588 5.265 ( -0.456 -0.339 0.425) 0.709 5.273 ( -0.849 0.713 -0.100) 1.113 5.285 ( -0.739 -0.257 -0.064) 0.785 5.358 ( -0.752 -0.493 0.363) 0.970 5.366 ( -0.808 -0.334 0.114) 0.881 5.384 ( -0.105 -1.974 0.493) 2.038 5.397 ( -0.392 -2.313 0.041) 2.346 13.601 ( 1.692 0.330 0.791) 1.897 13.623 ( 1.252 -1.677 -0.016) 2.093 13.714 ( -1.072 -0.149 -0.072) 1.084 13.721 ( -0.590 -0.709 -0.707) 1.162 13.775 ( 0.484 0.880 0.880) 1.335 13.809 ( 0.739 -2.081 0.368) 2.239 13.838 ( -0.960 -0.085 -0.098) 0.968 13.853 ( -0.196 -1.424 -0.424) 1.499 14.228 ( 2.135 3.323 -0.077) 3.950 14.238 ( 2.436 2.384 -0.524) 3.449 14.402 ( -0.519 1.858 0.722) 2.060 14.420 ( -0.852 0.521 -0.364) 1.063 14.430 ( -0.515 -1.461 -0.109) 1.553 14.443 ( -0.271 -1.616 -0.448) 1.698 14.468 ( -1.316 -0.401 0.412) 1.436 14.485 ( -1.264 -1.393 -0.195) 1.892 ======================= Grid point 52 (24/36) ======================= q-point: ( 0.40 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 4.346 7.956 -0.778) 9.099 0.980 ( -0.165 3.729 -1.537) 4.037 0.998 ( 1.492 2.019 -1.373) 2.861 1.023 ( -0.172 0.233 -3.629) 3.640 1.056 ( 3.588 4.399 3.029) 6.434 1.117 ( -0.567 2.896 2.108) 3.627 1.173 ( 1.813 -4.639 0.266) 4.988 1.224 ( -1.687 -2.376 -0.596) 2.975 1.288 ( 2.139 1.343 -0.501) 2.575 1.307 ( 1.596 0.827 -0.791) 1.964 1.330 ( 1.359 -1.131 -2.043) 2.702 1.371 ( -0.860 -1.647 -2.440) 3.067 1.401 ( -0.519 -0.470 0.274) 0.752 1.421 ( -1.649 -0.096 -0.098) 1.655 1.450 ( -1.580 -2.506 -0.057) 2.963 1.464 ( -4.810 -3.364 -0.267) 5.875 1.588 ( 0.227 5.051 0.251) 5.062 1.618 ( -1.795 5.492 0.706) 5.821 1.650 ( 1.679 1.399 -1.848) 2.862 1.677 ( -0.650 -0.685 -0.896) 1.302 1.791 ( 2.047 3.757 2.062) 4.750 1.806 ( 1.750 2.885 0.001) 3.374 1.825 ( 0.265 1.866 1.852) 2.643 1.836 ( 0.562 0.733 1.560) 1.813 1.873 ( 2.109 2.033 0.874) 3.057 1.904 ( 1.372 -0.182 0.854) 1.626 1.942 ( -1.456 2.397 0.737) 2.900 1.962 ( -0.691 -0.819 2.155) 2.407 2.001 ( 0.520 -0.739 -1.596) 1.834 2.015 ( -0.328 0.616 -1.469) 1.626 2.042 ( -0.006 -1.478 -0.604) 1.597 2.056 ( -1.041 -0.256 -0.447) 1.161 2.115 ( 1.988 1.702 0.146) 2.621 2.128 ( 0.514 0.293 0.371) 0.698 2.152 ( 0.573 -0.291 0.970) 1.164 2.181 ( -1.684 -2.349 -0.478) 2.930 2.401 ( 3.898 1.174 0.155) 4.073 2.426 ( 4.269 -1.120 -0.602) 4.455 2.491 ( -3.623 1.124 1.166) 3.968 2.519 ( -3.477 -1.401 0.220) 3.755 2.597 ( 0.692 2.554 0.186) 2.653 2.622 ( 0.727 0.636 -0.723) 1.207 2.647 ( -3.054 2.323 0.253) 3.845 2.671 ( -2.984 0.295 -0.543) 3.048 3.153 ( 1.164 3.755 0.062) 3.932 3.167 ( 0.471 3.237 -0.224) 3.278 3.173 ( 0.356 2.619 -0.078) 2.645 3.185 ( -0.158 2.235 -0.251) 2.254 4.965 ( 0.587 -3.018 -0.438) 3.106 4.969 ( 0.590 -3.288 -0.543) 3.384 4.977 ( -0.442 -2.980 -0.256) 3.024 4.980 ( -0.432 -3.223 -0.370) 3.273 5.157 ( 0.334 0.593 -0.092) 0.687 5.160 ( 0.341 0.323 -0.299) 0.557 5.166 ( -0.285 0.646 0.180) 0.729 5.172 ( -0.515 0.151 -0.113) 0.549 5.209 ( 0.995 0.815 0.201) 1.302 5.217 ( 0.778 0.631 0.029) 1.002 5.223 ( 0.735 0.490 0.188) 0.903 5.228 ( 0.777 -0.581 -0.119) 0.978 5.245 ( -0.059 -0.418 -0.135) 0.443 5.251 ( -0.819 -0.631 0.288) 1.073 5.252 ( -0.901 0.164 -0.150) 0.928 5.264 ( -1.165 -0.652 -0.152) 1.343 5.346 ( -0.228 0.187 0.450) 0.538 5.350 ( -0.570 0.311 0.312) 0.720 5.382 ( 0.004 -2.793 0.292) 2.808 5.387 ( -0.453 -2.793 0.124) 2.833 13.641 ( 2.006 -0.022 1.070) 2.273 13.656 ( 1.752 -1.185 0.522) 2.179 13.683 ( -1.668 -0.281 0.906) 1.919 13.697 ( -1.684 -1.388 0.165) 2.188 13.794 ( 1.145 0.975 -0.262) 1.526 13.816 ( -0.967 0.555 -0.357) 1.171 13.828 ( 0.880 -2.040 -0.663) 2.318 13.845 ( -0.601 -1.908 -0.759) 2.139 14.286 ( 3.288 3.296 -0.266) 4.663 14.299 ( 3.139 2.398 -0.883) 4.048 14.365 ( -2.882 2.028 0.035) 3.524 14.377 ( -2.960 1.819 -0.682) 3.540 14.424 ( 0.046 -0.834 0.110) 0.843 14.430 ( -0.513 -0.300 0.081) 0.600 14.460 ( 0.191 -2.445 0.675) 2.544 14.467 ( -0.462 -2.294 0.502) 2.394 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 0.000 0.000 -10.476) 10.476 0.460 ( 0.000 0.000 10.476) 10.476 0.583 ( 0.000 0.000 -11.933) 11.933 0.583 ( 0.000 0.000 11.933) 11.933 0.858 ( 0.000 0.000 -7.147) 7.147 0.858 ( 0.000 0.000 7.147) 7.147 0.981 ( 0.000 0.000 -2.001) 2.001 0.981 ( 0.000 0.000 2.001) 2.001 1.014 ( 0.000 0.000 -18.949) 18.949 1.014 ( 0.000 0.000 18.949) 18.949 1.292 ( 0.000 0.000 -6.667) 6.667 1.292 ( 0.000 0.000 6.667) 6.667 1.324 ( 0.000 0.000 -5.928) 5.928 1.324 ( 0.000 0.000 5.928) 5.928 1.342 ( 0.000 0.000 -0.357) 0.357 1.342 ( 0.000 0.000 0.357) 0.357 1.563 ( 0.000 0.000 -0.839) 0.839 1.563 ( 0.000 0.000 0.839) 0.839 1.674 ( 0.000 0.000 -1.700) 1.700 1.674 ( 0.000 0.000 1.700) 1.700 1.732 ( 0.000 0.000 -2.871) 2.871 1.732 ( 0.000 0.000 2.871) 2.871 1.785 ( 0.000 0.000 -2.578) 2.578 1.785 ( 0.000 0.000 2.578) 2.578 1.854 ( 0.000 0.000 -0.381) 0.381 1.854 ( 0.000 0.000 0.381) 0.381 1.954 ( 0.000 0.000 -4.178) 4.178 1.954 ( 0.000 0.000 4.178) 4.178 1.965 ( 0.000 0.000 -1.816) 1.816 1.965 ( 0.000 0.000 1.816) 1.816 2.004 ( 0.000 0.000 -0.635) 0.635 2.004 ( 0.000 0.000 0.635) 0.635 2.128 ( 0.000 0.000 -3.610) 3.610 2.128 ( 0.000 0.000 3.610) 3.610 2.191 ( 0.000 0.000 -1.925) 1.925 2.191 ( 0.000 0.000 1.925) 1.925 2.314 ( 0.000 0.000 -0.621) 0.621 2.314 ( 0.000 0.000 0.621) 0.621 2.360 ( 0.000 0.000 -0.497) 0.497 2.360 ( 0.000 0.000 0.497) 0.497 2.435 ( 0.000 0.000 -1.014) 1.014 2.435 ( 0.000 0.000 1.014) 1.014 2.746 ( 0.000 0.000 -3.918) 3.918 2.746 ( 0.000 0.000 3.918) 3.918 2.965 ( 0.000 0.000 -1.189) 1.189 2.965 ( 0.000 0.000 1.189) 1.189 3.073 ( 0.000 0.000 -0.963) 0.963 3.073 ( 0.000 0.000 0.963) 0.963 5.081 ( 0.000 0.000 -0.762) 0.762 5.081 ( 0.000 0.000 0.762) 0.762 5.116 ( 0.000 0.000 -1.309) 1.309 5.116 ( 0.000 0.000 1.309) 1.309 5.134 ( 0.000 0.000 -0.009) 0.009 5.134 ( 0.000 0.000 0.009) 0.009 5.139 ( 0.000 0.000 -0.080) 0.080 5.139 ( 0.000 0.000 0.080) 0.080 5.190 ( 0.000 0.000 -0.317) 0.317 5.190 ( 0.000 0.000 0.317) 0.317 5.215 ( 0.000 0.000 -0.360) 0.360 5.215 ( 0.000 0.000 0.360) 0.360 5.256 ( 0.000 0.000 -0.863) 0.863 5.256 ( 0.000 0.000 0.863) 0.863 5.320 ( 0.000 0.000 -0.827) 0.827 5.320 ( 0.000 0.000 0.827) 0.827 5.565 ( 0.000 0.000 -0.403) 0.403 5.565 ( 0.000 0.000 0.403) 0.403 5.600 ( 0.000 0.000 -0.112) 0.112 5.600 ( 0.000 0.000 0.112) 0.112 13.653 ( 0.000 0.000 -2.604) 2.604 13.653 ( 0.000 0.000 2.604) 2.604 13.762 ( 0.000 0.000 -0.535) 0.535 13.762 ( 0.000 0.000 0.535) 0.535 13.797 ( 0.000 0.000 -0.383) 0.383 13.797 ( 0.000 0.000 0.383) 0.383 13.867 ( 0.000 0.000 -0.084) 0.084 13.867 ( 0.000 0.000 0.084) 0.084 13.985 ( 0.000 0.000 -3.789) 3.789 13.985 ( 0.000 0.000 3.789) 3.789 14.406 ( 0.000 0.000 -0.468) 0.468 14.406 ( 0.000 0.000 0.468) 0.468 14.513 ( 0.000 0.000 -1.118) 1.118 14.513 ( 0.000 0.000 1.118) 1.118 14.586 ( 0.000 0.000 -0.239) 0.239 14.586 ( 0.000 0.000 0.239) 0.239 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 5.932 0.000 -8.383) 10.269 0.527 ( 5.932 0.000 8.383) 10.269 0.578 ( 0.678 0.000 -12.649) 12.667 0.578 ( 0.678 0.000 12.649) 12.667 0.872 ( 0.407 0.000 -4.878) 4.895 0.872 ( 0.407 0.000 4.878) 4.895 0.943 ( -3.730 0.000 -1.087) 3.885 0.943 ( -3.730 0.000 1.087) 3.885 1.112 ( 8.192 0.000 -13.909) 16.143 1.112 ( 8.192 0.000 13.909) 16.143 1.290 ( 0.035 0.000 -6.198) 6.198 1.290 ( 0.035 0.000 6.198) 6.198 1.319 ( -0.786 0.000 -1.568) 1.753 1.319 ( -0.786 0.000 1.568) 1.753 1.324 ( -0.115 0.000 -5.615) 5.617 1.324 ( -0.115 0.000 5.615) 5.617 1.579 ( 0.694 0.000 -1.359) 1.526 1.579 ( 0.694 0.000 1.359) 1.526 1.670 ( -0.168 0.000 -1.721) 1.729 1.670 ( -0.168 0.000 1.721) 1.729 1.729 ( -3.436 0.000 -1.378) 3.702 1.729 ( -3.436 0.000 1.378) 3.702 1.737 ( 0.392 0.000 -2.496) 2.527 1.737 ( 0.392 0.000 2.496) 2.527 1.834 ( -1.397 0.000 -0.935) 1.681 1.834 ( -1.397 0.000 0.935) 1.681 1.950 ( -2.558 0.000 -2.396) 3.505 1.950 ( -2.558 0.000 2.396) 3.505 1.994 ( 2.140 0.000 -1.101) 2.407 1.994 ( 2.140 0.000 1.101) 2.407 2.028 ( 2.762 0.000 -2.425) 3.676 2.028 ( 2.762 0.000 2.425) 3.676 2.115 ( -1.147 0.000 -3.007) 3.218 2.115 ( -1.147 0.000 3.007) 3.218 2.210 ( 0.834 0.000 -3.885) 3.973 2.210 ( 0.834 0.000 3.885) 3.973 2.332 ( 2.503 0.000 -0.722) 2.605 2.332 ( 2.503 0.000 0.722) 2.605 2.357 ( -0.220 0.000 -1.186) 1.206 2.357 ( -0.220 0.000 1.186) 1.206 2.440 ( 0.443 0.000 -0.678) 0.810 2.440 ( 0.443 0.000 0.678) 0.810 2.702 ( -4.229 0.000 -3.074) 5.228 2.702 ( -4.229 0.000 3.074) 5.228 2.968 ( 0.423 0.000 -1.899) 1.946 2.968 ( 0.423 0.000 1.899) 1.946 3.075 ( 0.135 0.000 -1.733) 1.738 3.075 ( 0.135 0.000 1.733) 1.738 5.081 ( -0.007 0.000 -0.670) 0.670 5.081 ( -0.007 0.000 0.670) 0.670 5.113 ( -0.261 0.000 -1.058) 1.090 5.113 ( -0.261 0.000 1.058) 1.090 5.136 ( 0.230 0.000 -0.514) 0.563 5.136 ( 0.230 0.000 0.514) 0.563 5.144 ( 0.398 0.000 -0.275) 0.484 5.144 ( 0.398 0.000 0.275) 0.484 5.188 ( -0.154 0.000 -0.223) 0.271 5.188 ( -0.154 0.000 0.223) 0.271 5.199 ( -1.229 0.000 -0.700) 1.414 5.199 ( -1.229 0.000 0.700) 1.414 5.258 ( 0.374 0.000 -0.849) 0.928 5.258 ( 0.374 0.000 0.849) 0.928 5.327 ( 0.212 0.000 -0.600) 0.637 5.327 ( 0.212 0.000 0.600) 0.637 5.562 ( -0.190 0.000 -0.268) 0.328 5.562 ( -0.190 0.000 0.268) 0.328 5.601 ( -0.047 0.000 -0.042) 0.063 5.601 ( -0.047 0.000 0.042) 0.063 13.696 ( 3.108 0.000 -0.366) 3.130 13.696 ( 3.108 0.000 0.366) 3.130 13.766 ( 0.364 0.000 -0.462) 0.589 13.766 ( 0.364 0.000 0.462) 0.589 13.803 ( 0.587 0.000 -0.367) 0.692 13.803 ( 0.587 0.000 0.367) 0.692 13.861 ( -0.610 0.000 -0.150) 0.628 13.861 ( -0.610 0.000 0.150) 0.628 14.010 ( 2.408 0.000 -3.321) 4.102 14.010 ( 2.408 0.000 3.321) 4.102 14.365 ( -3.733 0.000 -1.677) 4.093 14.365 ( -3.733 0.000 1.677) 4.093 14.514 ( 0.175 0.000 -0.671) 0.694 14.514 ( 0.175 0.000 0.671) 0.694 14.569 ( -1.135 0.000 -1.220) 1.666 14.569 ( -1.135 0.000 1.220) 1.666 ======================= Grid point 74 (27/36) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 2.837 0.000 -6.774) 7.344 0.625 ( 2.837 0.000 6.774) 7.344 0.676 ( 7.905 0.000 -4.735) 9.215 0.676 ( 7.905 0.000 4.735) 9.215 0.832 ( -6.821 0.000 -1.466) 6.977 0.832 ( -6.821 0.000 1.466) 6.977 0.850 ( -1.967 0.000 -3.545) 4.054 0.850 ( -1.967 0.000 3.545) 4.054 1.281 ( 6.299 0.000 -5.077) 8.091 1.281 ( 6.299 0.000 5.077) 8.091 1.299 ( 0.755 0.000 -6.032) 6.079 1.299 ( 0.755 0.000 6.032) 6.079 1.316 ( -0.709 0.000 -5.862) 5.905 1.316 ( -0.709 0.000 5.862) 5.905 1.329 ( 0.761 0.000 -1.388) 1.583 1.329 ( 0.761 0.000 1.388) 1.583 1.575 ( -0.573 0.000 -0.776) 0.964 1.575 ( -0.573 0.000 0.776) 0.964 1.631 ( -2.609 0.000 -0.963) 2.781 1.631 ( -2.609 0.000 0.963) 2.781 1.741 ( 4.288 0.000 -0.846) 4.371 1.741 ( 4.288 0.000 0.846) 4.371 1.744 ( 0.181 0.000 -1.136) 1.151 1.744 ( 0.181 0.000 1.136) 1.151 1.813 ( -0.507 0.000 -0.575) 0.767 1.813 ( -0.507 0.000 0.575) 0.767 1.861 ( -5.841 0.000 -2.246) 6.258 1.861 ( -5.841 0.000 2.246) 6.258 2.032 ( 1.239 0.000 -0.486) 1.331 2.032 ( 1.239 0.000 0.486) 1.331 2.072 ( 1.505 0.000 -1.638) 2.224 2.072 ( 1.505 0.000 1.638) 2.224 2.091 ( -0.892 0.000 -1.408) 1.667 2.091 ( -0.892 0.000 1.408) 1.667 2.211 ( -0.536 0.000 -2.142) 2.208 2.211 ( -0.536 0.000 2.142) 2.208 2.353 ( -0.170 0.000 -0.745) 0.764 2.353 ( -0.170 0.000 0.745) 0.764 2.431 ( 6.709 0.000 -1.324) 6.839 2.431 ( 6.709 0.000 1.324) 6.839 2.448 ( 0.265 0.000 -0.266) 0.376 2.448 ( 0.265 0.000 0.266) 0.376 2.581 ( -7.109 0.000 -1.746) 7.321 2.581 ( -7.109 0.000 1.746) 7.321 2.979 ( 0.410 0.000 -1.099) 1.173 2.979 ( 0.410 0.000 1.099) 1.173 3.076 ( -0.039 0.000 -0.917) 0.917 3.076 ( -0.039 0.000 0.917) 0.917 5.081 ( 0.028 0.000 -0.309) 0.310 5.081 ( 0.028 0.000 0.309) 0.310 5.107 ( -0.179 0.000 -0.440) 0.475 5.107 ( -0.179 0.000 0.440) 0.475 5.142 ( 0.279 0.000 -0.445) 0.525 5.142 ( 0.279 0.000 0.445) 0.525 5.152 ( 0.282 0.000 -0.186) 0.338 5.152 ( 0.282 0.000 0.186) 0.338 5.178 ( -0.592 0.000 -0.461) 0.750 5.178 ( -0.592 0.000 0.461) 0.750 5.184 ( -0.146 0.000 -0.070) 0.162 5.184 ( -0.146 0.000 0.070) 0.162 5.268 ( 0.384 0.000 -0.466) 0.604 5.268 ( 0.384 0.000 0.466) 0.604 5.325 ( -0.234 0.000 -0.365) 0.434 5.325 ( -0.234 0.000 0.365) 0.434 5.560 ( 0.040 0.000 -0.133) 0.139 5.560 ( 0.040 0.000 0.133) 0.139 5.597 ( -0.211 0.000 -0.027) 0.212 5.597 ( -0.211 0.000 0.027) 0.212 13.744 ( 1.211 0.000 -0.703) 1.400 13.744 ( 1.211 0.000 0.703) 1.400 13.773 ( 0.177 0.000 -0.107) 0.207 13.773 ( 0.177 0.000 0.107) 0.207 13.819 ( 0.834 0.000 -0.285) 0.881 13.819 ( 0.834 0.000 0.285) 0.881 13.844 ( -0.848 0.000 -0.210) 0.873 13.844 ( -0.848 0.000 0.210) 0.873 14.071 ( 2.654 0.000 -1.994) 3.320 14.071 ( 2.654 0.000 1.994) 3.320 14.281 ( -3.305 0.000 -1.904) 3.814 14.281 ( -3.305 0.000 1.904) 3.814 14.519 ( 0.225 0.000 -0.298) 0.374 14.519 ( 0.225 0.000 0.298) 0.374 14.552 ( -0.449 0.000 -0.606) 0.754 14.552 ( -0.449 0.000 0.606) 0.754 ======================= Grid point 80 (28/36) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 4.245 -9.626) 10.520 0.611 ( 0.000 4.245 9.626) 10.520 0.707 ( 0.000 15.416 -5.994) 16.540 0.707 ( 0.000 15.416 5.994) 16.540 0.868 ( 0.000 2.253 -5.254) 5.717 0.868 ( 0.000 2.253 5.254) 5.717 1.011 ( 0.000 2.637 -15.341) 15.566 1.011 ( 0.000 2.637 15.341) 15.566 1.157 ( 0.000 12.436 -0.362) 12.442 1.157 ( 0.000 12.436 0.362) 12.442 1.264 ( 0.000 -2.585 -2.875) 3.866 1.264 ( 0.000 -2.585 2.875) 3.866 1.393 ( 0.000 5.523 -6.208) 8.309 1.393 ( 0.000 5.523 6.208) 8.309 1.407 ( 0.000 4.688 -3.745) 6.000 1.407 ( 0.000 4.688 3.745) 6.000 1.553 ( 0.000 0.140 -1.227) 1.235 1.553 ( 0.000 0.140 1.227) 1.235 1.617 ( 0.000 -3.005 -1.548) 3.381 1.617 ( 0.000 -3.005 1.548) 3.381 1.752 ( 0.000 0.241 -0.096) 0.259 1.752 ( 0.000 0.241 0.096) 0.259 1.775 ( 0.000 -1.539 -1.032) 1.853 1.775 ( 0.000 -1.539 1.032) 1.853 1.853 ( 0.000 -1.446 -2.840) 3.187 1.853 ( 0.000 -1.446 2.840) 3.187 1.943 ( 0.000 1.289 -3.176) 3.427 1.943 ( 0.000 1.289 3.176) 3.427 1.977 ( 0.000 -1.720 -1.141) 2.064 1.977 ( 0.000 -1.720 1.141) 2.064 2.005 ( 0.000 2.088 -1.677) 2.678 2.005 ( 0.000 2.088 1.677) 2.678 2.092 ( 0.000 -1.922 -2.392) 3.069 2.092 ( 0.000 -1.922 2.392) 3.069 2.214 ( 0.000 0.935 -3.196) 3.330 2.214 ( 0.000 0.935 3.196) 3.330 2.320 ( 0.000 0.496 -0.610) 0.786 2.320 ( 0.000 0.496 0.610) 0.786 2.389 ( 0.000 2.513 -0.270) 2.528 2.389 ( 0.000 2.513 0.270) 2.528 2.519 ( 0.000 7.169 -0.437) 7.183 2.519 ( 0.000 7.169 0.437) 7.183 2.729 ( 0.000 -1.243 -3.025) 3.270 2.729 ( 0.000 -1.243 3.025) 3.270 2.974 ( 0.000 1.343 -0.088) 1.346 2.974 ( 0.000 1.343 0.088) 1.346 3.072 ( 0.000 0.154 -0.844) 0.858 3.072 ( 0.000 0.154 0.844) 0.858 5.083 ( 0.000 -0.515 -0.527) 0.737 5.083 ( 0.000 -0.515 0.527) 0.737 5.107 ( 0.000 -1.966 -0.282) 1.986 5.107 ( 0.000 -1.966 0.282) 1.986 5.127 ( 0.000 0.978 -0.983) 1.387 5.127 ( 0.000 0.978 0.983) 1.387 5.153 ( 0.000 0.890 -0.230) 0.920 5.153 ( 0.000 0.890 0.230) 0.920 5.187 ( 0.000 -0.522 -0.325) 0.615 5.187 ( 0.000 -0.522 0.325) 0.615 5.213 ( 0.000 0.077 -0.693) 0.697 5.213 ( 0.000 0.077 0.693) 0.697 5.255 ( 0.000 -0.012 -0.778) 0.778 5.255 ( 0.000 -0.012 0.778) 0.778 5.313 ( 0.000 -0.707 -0.715) 1.005 5.313 ( 0.000 -0.707 0.715) 1.005 5.517 ( 0.000 -4.202 -0.492) 4.231 5.517 ( 0.000 -4.202 0.492) 4.231 5.550 ( 0.000 -4.443 -0.321) 4.455 5.550 ( 0.000 -4.443 0.321) 4.455 13.639 ( 0.000 -1.197 -2.516) 2.786 13.639 ( 0.000 -1.197 2.516) 2.786 13.745 ( 0.000 -0.985 -0.599) 1.153 13.745 ( 0.000 -0.985 0.599) 1.153 13.834 ( 0.000 2.212 -1.171) 2.503 13.834 ( 0.000 2.212 1.171) 2.503 13.874 ( 0.000 -0.442 -1.388) 1.457 13.874 ( 0.000 -0.442 1.388) 1.457 14.013 ( 0.000 3.372 -2.033) 3.937 14.013 ( 0.000 3.372 2.033) 3.937 14.402 ( 0.000 -0.224 -0.654) 0.691 14.402 ( 0.000 -0.224 0.654) 0.691 14.506 ( 0.000 -0.669 -0.951) 1.163 14.506 ( 0.000 -0.669 0.951) 1.163 14.553 ( 0.000 -2.621 -0.914) 2.776 14.553 ( 0.000 -2.621 0.914) 2.776 ======================= Grid point 82 (29/36) ======================= q-point: ( 0.20 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 0.965 4.398 -11.413) 12.269 0.615 ( 0.965 4.398 11.413) 12.269 0.747 ( 4.041 14.344 -5.591) 15.917 0.747 ( 4.041 14.344 5.591) 15.917 0.880 ( 0.339 2.525 -4.779) 5.416 0.880 ( 0.339 2.525 4.779) 5.416 1.086 ( 3.763 5.431 -6.572) 9.319 1.086 ( 3.763 5.431 6.572) 9.319 1.135 ( -0.228 9.147 -5.408) 10.628 1.135 ( -0.228 9.147 5.408) 10.628 1.242 ( -1.199 -3.039 -1.192) 3.478 1.242 ( -1.199 -3.039 1.192) 3.478 1.381 ( 0.397 5.497 -2.859) 6.209 1.381 ( 0.397 5.497 2.859) 6.209 1.424 ( 0.458 5.177 -2.442) 5.742 1.424 ( 0.458 5.177 2.442) 5.742 1.567 ( 0.603 -0.423 -0.756) 1.056 1.567 ( 0.603 -0.423 0.756) 1.056 1.620 ( 0.249 -2.222 -1.359) 2.616 1.620 ( 0.249 -2.222 1.359) 2.616 1.698 ( -3.002 -1.670 -0.631) 3.493 1.698 ( -3.002 -1.670 0.631) 3.493 1.780 ( -0.664 0.113 -2.269) 2.367 1.780 ( -0.664 0.113 2.269) 2.367 1.837 ( -0.267 0.453 -1.356) 1.454 1.837 ( -0.267 0.453 1.356) 1.454 1.946 ( -0.957 -0.137 -1.958) 2.183 1.946 ( -0.957 -0.137 1.958) 2.183 1.991 ( 1.381 0.158 -1.102) 1.774 1.991 ( 1.381 0.158 1.102) 1.774 2.022 ( 1.367 0.434 -1.943) 2.415 2.022 ( 1.367 0.434 1.943) 2.415 2.110 ( 0.597 -1.031 -2.433) 2.709 2.110 ( 0.597 -1.031 2.433) 2.709 2.207 ( -0.202 -0.036 -3.064) 3.071 2.207 ( -0.202 -0.036 3.064) 3.071 2.332 ( 1.985 0.128 -0.629) 2.086 2.332 ( 1.985 0.128 0.629) 2.086 2.405 ( 0.957 3.862 -0.429) 4.002 2.405 ( 0.957 3.862 0.429) 4.002 2.512 ( -0.605 6.055 -0.595) 6.114 2.512 ( -0.605 6.055 0.595) 6.114 2.687 ( -4.102 -1.196 -2.666) 5.036 2.687 ( -4.102 -1.196 2.666) 5.036 2.979 ( 0.553 1.515 -1.072) 1.937 2.979 ( 0.553 1.515 1.072) 1.937 3.075 ( 0.227 0.229 -1.356) 1.393 3.075 ( 0.227 0.229 1.356) 1.393 5.086 ( 0.232 -0.327 -0.671) 0.781 5.086 ( 0.232 -0.327 0.671) 0.781 5.107 ( -0.123 -1.369 -0.448) 1.445 5.107 ( -0.123 -1.369 0.448) 1.445 5.126 ( 0.141 0.426 -0.622) 0.767 5.126 ( 0.141 0.426 0.622) 0.767 5.157 ( 0.300 0.790 -0.426) 0.946 5.157 ( 0.300 0.790 0.426) 0.946 5.185 ( -0.317 -0.450 -0.231) 0.596 5.185 ( -0.317 -0.450 0.231) 0.596 5.203 ( -0.738 0.494 -0.536) 1.038 5.203 ( -0.738 0.494 0.536) 1.038 5.257 ( 0.274 0.005 -0.752) 0.800 5.257 ( 0.274 0.005 0.752) 0.800 5.314 ( -0.058 -1.141 -0.623) 1.301 5.314 ( -0.058 -1.141 0.623) 1.301 5.510 ( -0.454 -4.569 -0.240) 4.597 5.510 ( -0.454 -4.569 0.240) 4.597 5.553 ( 0.097 -4.240 -0.097) 4.242 5.553 ( 0.097 -4.240 0.097) 4.242 13.674 ( 2.678 -1.786 -1.146) 3.416 13.674 ( 2.678 -1.786 1.146) 3.416 13.746 ( 0.080 -1.195 -0.382) 1.257 13.746 ( 0.080 -1.195 0.382) 1.257 13.829 ( -0.312 1.138 -1.171) 1.662 13.829 ( -0.312 1.138 1.171) 1.662 13.871 ( -0.371 0.334 -1.012) 1.128 13.871 ( -0.371 0.334 1.012) 1.128 14.045 ( 2.919 3.500 -2.223) 5.071 14.045 ( 2.919 3.500 2.223) 5.071 14.365 ( -3.455 0.178 -1.087) 3.627 14.365 ( -3.455 0.178 1.087) 3.627 14.509 ( 0.283 -0.529 -0.673) 0.901 14.509 ( 0.283 -0.529 0.673) 0.901 14.538 ( -0.950 -2.481 -1.155) 2.897 14.538 ( -0.950 -2.481 1.155) 2.897 ======================= Grid point 84 (30/36) ======================= q-point: ( 0.40 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 3.029 4.202 -6.764) 8.520 0.665 ( 3.029 4.202 6.764) 8.520 0.818 ( -0.216 4.470 -2.421) 5.088 0.818 ( -0.216 4.470 2.421) 5.088 0.895 ( 4.258 11.327 -4.481) 12.904 0.895 ( 4.258 11.327 4.481) 12.904 1.019 ( -5.895 13.328 -1.740) 14.676 1.019 ( -5.895 13.328 1.740) 14.676 1.213 ( 2.012 -1.654 -3.421) 4.299 1.213 ( 2.012 -1.654 3.421) 4.299 1.254 ( 2.130 -2.041 -2.005) 3.567 1.254 ( 2.130 -2.041 2.005) 3.567 1.407 ( 1.441 5.106 -2.156) 5.727 1.407 ( 1.441 5.106 2.156) 5.727 1.430 ( 0.272 4.697 -1.371) 4.901 1.430 ( 0.272 4.697 1.371) 4.901 1.564 ( -0.390 -0.300 -0.672) 0.833 1.564 ( -0.390 -0.300 0.672) 0.833 1.597 ( -1.846 -2.054 -0.745) 2.861 1.597 ( -1.846 -2.054 0.745) 2.861 1.695 ( 1.881 -1.545 -0.835) 2.574 1.695 ( 1.881 -1.545 0.835) 2.574 1.754 ( -1.368 -1.372 -1.061) 2.209 1.754 ( -1.368 -1.372 1.061) 2.209 1.850 ( 1.387 3.729 -1.685) 4.320 1.850 ( 1.387 3.729 1.685) 4.320 1.909 ( -2.726 3.803 -0.725) 4.735 1.909 ( -2.726 3.803 0.725) 4.735 2.020 ( 0.637 -1.376 -2.300) 2.755 2.020 ( 0.637 -1.376 2.300) 2.755 2.039 ( 1.733 -1.674 -2.141) 3.223 2.039 ( 1.733 -1.674 2.141) 3.223 2.094 ( -1.923 -0.353 -1.594) 2.523 2.094 ( -1.923 -0.353 1.594) 2.523 2.215 ( 0.548 0.139 -1.163) 1.293 2.215 ( 0.548 0.139 1.163) 1.293 2.412 ( 1.869 3.812 -0.364) 4.261 2.412 ( 1.869 3.812 0.364) 4.261 2.424 ( 4.478 1.031 -1.539) 4.847 2.424 ( 4.478 1.031 1.539) 4.847 2.499 ( -0.484 3.866 -0.489) 3.927 2.499 ( -0.484 3.866 0.489) 3.927 2.570 ( -6.749 -0.803 -1.543) 6.970 2.570 ( -6.749 -0.803 1.543) 6.970 2.992 ( 0.491 1.716 -0.683) 1.911 2.992 ( 0.491 1.716 0.683) 1.911 3.078 ( 0.032 0.399 -0.766) 0.865 3.078 ( 0.032 0.399 0.766) 0.865 5.091 ( 0.237 0.201 -0.703) 0.769 5.091 ( 0.237 0.201 0.703) 0.769 5.101 ( -0.298 -0.764 -0.623) 1.030 5.101 ( -0.298 -0.764 0.623) 1.030 5.137 ( 0.762 -0.233 -0.099) 0.803 5.137 ( 0.762 -0.233 0.099) 0.803 5.157 ( -0.549 -0.037 -0.263) 0.610 5.157 ( -0.549 -0.037 0.263) 0.610 5.177 ( -0.097 0.411 -0.177) 0.458 5.177 ( -0.097 0.411 0.177) 0.458 5.193 ( -0.220 0.711 -0.161) 0.761 5.193 ( -0.220 0.711 0.161) 0.761 5.265 ( 0.353 -0.169 -0.442) 0.590 5.265 ( 0.353 -0.169 0.442) 0.590 5.309 ( -0.326 -1.480 -0.380) 1.563 5.309 ( -0.326 -1.480 0.380) 1.563 5.504 ( -0.090 -4.969 -0.085) 4.971 5.504 ( -0.090 -4.969 0.085) 4.971 5.552 ( -0.121 -4.032 -0.033) 4.034 5.552 ( -0.121 -4.032 0.033) 4.034 13.720 ( 1.323 -1.964 -0.203) 2.376 13.720 ( 1.323 -1.964 0.203) 2.376 13.748 ( 0.045 -1.591 -0.051) 1.592 13.748 ( 0.045 -1.591 0.051) 1.592 13.826 ( 0.061 -0.538 -0.411) 0.680 13.826 ( 0.061 -0.538 0.411) 0.680 13.861 ( -0.450 1.510 -0.462) 1.642 13.861 ( -0.450 1.510 0.462) 1.642 14.116 ( 3.162 3.813 -1.769) 5.260 14.116 ( 3.162 3.813 1.769) 5.260 14.282 ( -3.588 0.462 -1.572) 3.945 14.282 ( -3.588 0.462 1.572) 3.945 14.516 ( 0.302 -0.559 -0.742) 0.977 14.516 ( 0.302 -0.559 0.742) 0.977 14.524 ( -0.438 -2.233 -0.892) 2.444 14.524 ( -0.438 -2.233 0.892) 2.444 ======================= Grid point 90 (31/36) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 0.000 7.545 -6.910) 10.231 0.735 ( 0.000 7.545 6.910) 10.231 0.901 ( 0.000 5.243 -3.140) 6.111 0.901 ( 0.000 5.243 3.140) 6.111 0.949 ( 0.000 4.094 -10.458) 11.231 0.949 ( 0.000 4.094 10.458) 11.231 1.123 ( 0.000 2.831 -1.062) 3.023 1.123 ( 0.000 2.831 1.062) 3.023 1.289 ( 0.000 8.084 -2.889) 8.585 1.289 ( 0.000 8.084 2.889) 8.585 1.349 ( 0.000 -0.341 -1.401) 1.442 1.349 ( 0.000 -0.341 1.401) 1.442 1.411 ( 0.000 -2.209 -2.442) 3.293 1.411 ( 0.000 -2.209 2.442) 3.293 1.473 ( 0.000 5.681 -3.599) 6.725 1.473 ( 0.000 5.681 3.599) 6.725 1.625 ( 0.000 4.027 -1.552) 4.315 1.625 ( 0.000 4.027 1.552) 4.315 1.640 ( 0.000 4.621 -1.875) 4.987 1.640 ( 0.000 4.621 1.875) 4.987 1.702 ( 0.000 -3.827 -0.200) 3.833 1.702 ( 0.000 -3.827 0.200) 3.833 1.753 ( 0.000 -0.714 -0.433) 0.835 1.753 ( 0.000 -0.714 0.433) 0.835 1.837 ( 0.000 1.558 -3.761) 4.071 1.837 ( 0.000 1.558 3.761) 4.071 1.944 ( 0.000 0.371 -1.552) 1.595 1.944 ( 0.000 0.371 1.552) 1.595 1.973 ( 0.000 -0.619 -0.906) 1.097 1.973 ( 0.000 -0.619 0.906) 1.097 2.047 ( 0.000 1.261 -2.402) 2.713 2.047 ( 0.000 1.261 2.402) 2.713 2.076 ( 0.000 0.696 -0.250) 0.739 2.076 ( 0.000 0.696 0.250) 0.739 2.212 ( 0.000 -1.174 -4.402) 4.556 2.212 ( 0.000 -1.174 4.402) 4.556 2.327 ( 0.000 0.107 -0.563) 0.573 2.327 ( 0.000 0.107 0.563) 0.573 2.455 ( 0.000 3.262 -0.633) 3.322 2.455 ( 0.000 3.262 0.633) 3.322 2.659 ( 0.000 4.751 -0.164) 4.754 2.659 ( 0.000 4.751 0.164) 4.754 2.719 ( 0.000 0.986 -1.243) 1.587 2.719 ( 0.000 0.986 1.243) 1.587 3.033 ( 0.000 4.216 -0.741) 4.281 3.033 ( 0.000 4.216 0.741) 4.281 3.097 ( 0.000 2.796 -0.247) 2.807 3.097 ( 0.000 2.796 0.247) 2.807 5.031 ( 0.000 -4.352 -0.350) 4.366 5.031 ( 0.000 -4.352 0.350) 4.366 5.057 ( 0.000 -3.271 -0.553) 3.317 5.057 ( 0.000 -3.271 0.553) 3.317 5.148 ( 0.000 0.522 -0.370) 0.639 5.148 ( 0.000 0.522 0.370) 0.639 5.171 ( 0.000 0.727 -0.460) 0.860 5.171 ( 0.000 0.727 0.460) 0.860 5.175 ( 0.000 -0.072 -0.195) 0.208 5.175 ( 0.000 -0.072 0.195) 0.208 5.216 ( 0.000 -0.164 -0.410) 0.442 5.216 ( 0.000 -0.164 0.410) 0.442 5.257 ( 0.000 0.168 -0.251) 0.302 5.257 ( 0.000 0.168 0.251) 0.302 5.295 ( 0.000 -0.754 -0.475) 0.891 5.295 ( 0.000 -0.754 0.475) 0.891 5.426 ( 0.000 -3.803 -0.531) 3.840 5.426 ( 0.000 -3.803 0.531) 3.840 5.451 ( 0.000 -4.294 -0.766) 4.362 5.451 ( 0.000 -4.294 0.766) 4.362 13.613 ( 0.000 -1.186 -1.942) 2.275 13.613 ( 0.000 -1.186 1.942) 2.275 13.728 ( 0.000 -0.680 -0.392) 0.785 13.728 ( 0.000 -0.680 0.392) 0.785 13.836 ( 0.000 -2.190 -1.570) 2.695 13.836 ( 0.000 -2.190 1.570) 2.695 13.862 ( 0.000 -0.062 -0.215) 0.224 13.862 ( 0.000 -0.062 0.215) 0.224 14.112 ( 0.000 5.428 -0.420) 5.444 14.112 ( 0.000 5.428 0.420) 5.444 14.405 ( 0.000 0.573 -1.000) 1.153 14.405 ( 0.000 0.573 1.000) 1.153 14.479 ( 0.000 -2.062 -0.601) 2.148 14.479 ( 0.000 -2.062 0.601) 2.148 14.508 ( 0.000 -1.352 -0.994) 1.678 14.508 ( 0.000 -1.352 0.994) 1.678 ======================= Grid point 92 (32/36) ======================= q-point: ( 0.20 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 1.275 8.215 -7.942) 11.498 0.749 ( 1.275 8.215 7.942) 11.498 0.912 ( 0.659 4.276 -2.203) 4.855 0.912 ( 0.659 4.276 2.203) 4.855 0.987 ( 3.554 4.923 -9.245) 11.061 0.987 ( 3.554 4.923 9.245) 11.061 1.145 ( 1.718 -0.617 -1.541) 2.389 1.145 ( 1.718 -0.617 1.541) 2.389 1.279 ( -0.016 7.393 -0.697) 7.426 1.279 ( -0.016 7.393 0.697) 7.426 1.360 ( -1.210 4.828 -1.571) 5.220 1.360 ( -1.210 4.828 1.571) 5.220 1.421 ( 0.639 0.153 -2.160) 2.258 1.421 ( 0.639 0.153 2.160) 2.258 1.452 ( 0.085 1.101 -2.077) 2.352 1.452 ( 0.085 1.101 2.077) 2.352 1.585 ( -2.793 0.486 -1.918) 3.423 1.585 ( -2.793 0.486 1.918) 3.423 1.654 ( -1.705 2.235 -1.828) 3.353 1.654 ( -1.705 2.235 1.828) 3.353 1.697 ( 0.797 2.332 -1.631) 2.955 1.697 ( 0.797 2.332 1.631) 2.955 1.751 ( 1.129 0.667 -1.329) 1.867 1.751 ( 1.129 0.667 1.329) 1.867 1.849 ( 1.721 0.593 -2.890) 3.416 1.849 ( 1.721 0.593 2.890) 3.416 1.941 ( 0.001 0.443 -1.354) 1.424 1.941 ( 0.001 0.443 1.354) 1.424 2.017 ( 1.769 0.351 -1.597) 2.409 2.017 ( 1.769 0.351 1.597) 2.409 2.042 ( -0.348 1.485 -1.182) 1.929 2.042 ( -0.348 1.485 1.182) 1.929 2.086 ( 0.923 -0.604 -1.799) 2.110 2.086 ( 0.923 -0.604 1.799) 2.110 2.199 ( -0.803 -0.890 -3.287) 3.499 2.199 ( -0.803 -0.890 3.287) 3.499 2.338 ( 1.663 0.326 -0.538) 1.778 2.338 ( 1.663 0.326 0.538) 1.778 2.484 ( 2.100 3.053 -0.492) 3.738 2.484 ( 2.100 3.053 0.492) 3.738 2.630 ( -2.676 3.583 -0.585) 4.510 2.630 ( -2.676 3.583 0.585) 4.510 2.678 ( -3.650 1.597 -1.333) 4.201 2.678 ( -3.650 1.597 1.333) 4.201 3.044 ( 0.928 4.539 -0.772) 4.697 3.044 ( 0.928 4.539 0.772) 4.697 3.101 ( 0.356 2.794 -0.719) 2.907 3.101 ( 0.356 2.794 0.719) 2.907 5.037 ( 0.547 -4.297 -0.298) 4.342 5.037 ( 0.547 -4.297 0.298) 4.342 5.059 ( 0.084 -3.423 -0.519) 3.463 5.059 ( 0.084 -3.423 0.519) 3.463 5.146 ( -0.149 0.687 -0.326) 0.775 5.146 ( -0.149 0.687 0.326) 0.775 5.167 ( -0.376 0.336 -0.433) 0.665 5.167 ( -0.376 0.336 0.433) 0.665 5.182 ( 0.650 0.421 -0.124) 0.784 5.182 ( 0.650 0.421 0.124) 0.784 5.215 ( -0.124 0.440 -0.435) 0.631 5.215 ( -0.124 0.440 0.435) 0.631 5.257 ( 0.066 -0.097 -0.296) 0.318 5.257 ( 0.066 -0.097 0.296) 0.318 5.289 ( -0.548 -0.957 -0.483) 1.204 5.289 ( -0.548 -0.957 0.483) 1.204 5.411 ( -1.017 -4.068 -0.101) 4.194 5.411 ( -1.017 -4.068 0.101) 4.194 5.458 ( 0.263 -4.310 -0.334) 4.331 5.458 ( 0.263 -4.310 0.334) 4.331 13.638 ( 2.101 -1.496 -1.382) 2.926 13.638 ( 2.101 -1.496 1.382) 2.926 13.725 ( -0.267 -0.849 -0.176) 0.907 13.725 ( -0.267 -0.849 0.176) 0.907 13.823 ( -0.902 -1.310 -2.105) 2.638 13.823 ( -0.902 -1.310 2.105) 2.638 13.867 ( 0.168 -0.877 -1.034) 1.366 13.867 ( 0.168 -0.877 1.034) 1.366 14.140 ( 2.535 5.117 -0.882) 5.778 14.140 ( 2.535 5.117 0.882) 5.778 14.381 ( -2.367 1.403 -0.539) 2.804 14.381 ( -2.367 1.403 0.539) 2.804 14.476 ( -0.484 -2.513 -0.522) 2.612 14.476 ( -0.484 -2.513 0.522) 2.612 14.501 ( -0.155 -1.075 -0.713) 1.299 14.501 ( -0.155 -1.075 0.713) 1.299 ======================= Grid point 94 (33/36) ======================= q-point: ( 0.40 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 2.538 7.689 -5.139) 9.591 0.792 ( 2.538 7.689 5.139) 9.591 0.896 ( -2.004 4.397 -1.436) 5.042 0.896 ( -2.004 4.397 1.436) 5.042 1.078 ( 4.427 3.758 -5.489) 7.990 1.078 ( 4.427 3.758 5.489) 7.990 1.176 ( 0.224 0.012 -2.061) 2.074 1.176 ( 0.224 0.012 2.061) 2.074 1.284 ( -0.442 4.677 -0.315) 4.708 1.284 ( -0.442 4.677 0.315) 4.708 1.298 ( -1.887 7.448 -0.884) 7.734 1.298 ( -1.887 7.448 0.884) 7.734 1.439 ( 0.865 -1.498 -0.432) 1.783 1.439 ( 0.865 -1.498 0.432) 1.783 1.461 ( -1.027 0.351 -2.242) 2.490 1.461 ( -1.027 0.351 2.242) 2.490 1.553 ( 1.093 -0.736 -1.897) 2.310 1.553 ( 1.093 -0.736 1.897) 2.310 1.599 ( -2.544 1.184 -2.370) 3.673 1.599 ( -2.544 1.184 2.370) 3.673 1.738 ( 2.087 4.597 -2.037) 5.444 1.738 ( 2.087 4.597 2.037) 5.444 1.766 ( -0.253 4.283 -1.665) 4.602 1.766 ( -0.253 4.283 1.665) 4.602 1.901 ( 2.452 0.656 -1.868) 3.151 1.901 ( 2.452 0.656 1.868) 3.151 1.960 ( 1.846 -0.519 -2.594) 3.226 1.960 ( 1.846 -0.519 2.594) 3.226 2.014 ( -1.907 2.310 -1.346) 3.284 2.014 ( -1.907 2.310 1.346) 3.284 2.022 ( -0.780 -0.492 -0.718) 1.169 2.022 ( -0.780 -0.492 0.718) 1.169 2.092 ( -0.615 0.737 -1.399) 1.697 2.092 ( -0.615 0.737 1.399) 1.697 2.199 ( 0.568 -1.558 -0.950) 1.911 2.199 ( 0.568 -1.558 0.950) 1.911 2.412 ( 5.383 -0.264 -1.614) 5.626 2.412 ( 5.383 -0.264 1.614) 5.626 2.516 ( -0.903 1.601 -1.215) 2.204 2.516 ( -0.903 1.601 1.215) 2.204 2.555 ( -2.638 2.440 -1.160) 3.777 2.555 ( -2.638 2.440 1.160) 3.777 2.597 ( -3.394 3.988 -1.373) 5.414 2.597 ( -3.394 3.988 1.373) 5.414 3.063 ( 0.673 4.982 -0.488) 5.051 3.063 ( 0.673 4.982 0.488) 5.051 3.106 ( 0.087 2.706 -0.567) 2.767 3.106 ( 0.087 2.706 0.567) 2.767 5.049 ( 0.541 -4.050 -0.222) 4.092 5.049 ( 0.541 -4.050 0.222) 4.092 5.058 ( -0.137 -3.849 -0.352) 3.868 5.058 ( -0.137 -3.849 0.352) 3.868 5.145 ( 0.109 0.656 -0.209) 0.698 5.145 ( 0.109 0.656 0.209) 0.698 5.157 ( -0.491 0.501 -0.209) 0.731 5.157 ( -0.491 0.501 0.209) 0.731 5.198 ( 0.709 1.099 -0.167) 1.319 5.198 ( 0.709 1.099 0.167) 1.319 5.211 ( -0.314 1.027 -0.318) 1.121 5.211 ( -0.314 1.027 0.318) 1.121 5.261 ( 0.344 -0.477 -0.356) 0.688 5.261 ( 0.344 -0.477 0.356) 0.688 5.275 ( -0.686 -1.297 -0.430) 1.529 5.275 ( -0.686 -1.297 0.430) 1.529 5.395 ( -0.385 -4.492 -0.010) 4.508 5.395 ( -0.385 -4.492 0.010) 4.508 5.459 ( -0.042 -4.373 -0.107) 4.374 5.459 ( -0.042 -4.373 0.107) 4.374 13.680 ( 1.558 -1.585 -0.602) 2.303 13.680 ( 1.558 -1.585 0.602) 2.303 13.717 ( -0.451 -1.338 -0.371) 1.460 13.717 ( -0.451 -1.338 0.371) 1.460 13.808 ( -0.409 -0.912 -1.022) 1.429 13.808 ( -0.409 -0.912 1.022) 1.429 13.867 ( -0.082 -1.206 -0.504) 1.309 13.867 ( -0.082 -1.206 0.504) 1.309 14.205 ( 3.303 4.528 -0.899) 5.676 14.205 ( 3.303 4.528 0.899) 5.676 14.315 ( -3.431 2.682 -0.558) 4.390 14.315 ( -3.431 2.682 0.558) 4.390 14.465 ( -0.322 -2.743 -0.144) 2.765 14.465 ( -0.322 -2.743 0.144) 2.765 14.504 ( 0.189 -1.075 -0.148) 1.102 14.504 ( 0.189 -1.075 0.148) 1.102 ======================= Grid point 100 (34/36) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 0.000 3.645 -1.398) 3.904 0.867 ( 0.000 3.645 1.398) 3.904 1.003 ( 0.000 5.472 -0.518) 5.497 1.003 ( 0.000 5.472 0.518) 5.497 1.033 ( 0.000 2.689 -4.496) 5.239 1.033 ( 0.000 2.689 4.496) 5.239 1.151 ( 0.000 2.351 -2.011) 3.094 1.151 ( 0.000 2.351 2.011) 3.094 1.233 ( 0.000 -5.896 -2.349) 6.346 1.233 ( 0.000 -5.896 2.349) 6.346 1.293 ( 0.000 -5.270 -0.749) 5.323 1.293 ( 0.000 -5.270 0.749) 5.323 1.495 ( 0.000 1.266 -1.217) 1.756 1.495 ( 0.000 1.266 1.217) 1.756 1.572 ( 0.000 6.073 -4.972) 7.849 1.572 ( 0.000 6.073 4.972) 7.849 1.666 ( 0.000 0.670 -1.573) 1.710 1.666 ( 0.000 0.670 1.573) 1.710 1.681 ( 0.000 0.011 -1.157) 1.157 1.681 ( 0.000 0.011 1.157) 1.157 1.694 ( 0.000 1.460 -2.250) 2.682 1.694 ( 0.000 1.460 2.250) 2.682 1.738 ( 0.000 -1.338 -0.651) 1.488 1.738 ( 0.000 -1.338 0.651) 1.488 1.906 ( 0.000 3.734 -2.478) 4.481 1.906 ( 0.000 3.734 2.478) 4.481 1.961 ( 0.000 0.067 -1.419) 1.421 1.961 ( 0.000 0.067 1.419) 1.421 1.989 ( 0.000 3.013 -1.249) 3.262 1.989 ( 0.000 3.013 1.249) 3.262 2.042 ( 0.000 -0.681 -2.298) 2.397 2.042 ( 0.000 -0.681 2.298) 2.397 2.076 ( 0.000 -2.134 -1.596) 2.665 2.076 ( 0.000 -2.134 1.596) 2.665 2.181 ( 0.000 -1.092 -1.932) 2.219 2.181 ( 0.000 -1.092 1.932) 2.219 2.326 ( 0.000 -0.054 -0.091) 0.106 2.326 ( 0.000 -0.054 0.091) 0.106 2.501 ( 0.000 1.072 -0.550) 1.205 2.501 ( 0.000 1.072 0.550) 1.205 2.704 ( 0.000 0.940 -0.229) 0.967 2.704 ( 0.000 0.940 0.229) 0.967 2.754 ( 0.000 0.964 -0.248) 0.995 2.754 ( 0.000 0.964 0.248) 0.995 3.114 ( 0.000 2.741 -0.242) 2.751 3.114 ( 0.000 2.741 0.242) 2.751 3.175 ( 0.000 3.246 -0.042) 3.246 3.175 ( 0.000 3.246 0.042) 3.246 4.941 ( 0.000 -3.115 -0.093) 3.117 4.941 ( 0.000 -3.115 0.093) 3.117 4.983 ( 0.000 -2.802 -0.010) 2.802 4.983 ( 0.000 -2.802 0.010) 2.802 5.149 ( 0.000 -0.022 -0.013) 0.025 5.149 ( 0.000 -0.022 0.013) 0.025 5.180 ( 0.000 0.150 -0.356) 0.386 5.180 ( 0.000 0.150 0.356) 0.386 5.184 ( 0.000 0.330 -0.194) 0.382 5.184 ( 0.000 0.330 0.194) 0.382 5.201 ( 0.000 -0.690 -0.071) 0.693 5.201 ( 0.000 -0.690 0.071) 0.693 5.269 ( 0.000 0.826 -0.539) 0.986 5.269 ( 0.000 0.826 0.539) 0.986 5.287 ( 0.000 -0.290 -0.477) 0.558 5.287 ( 0.000 -0.290 0.477) 0.558 5.373 ( 0.000 -1.381 -0.251) 1.404 5.373 ( 0.000 -1.381 0.251) 1.404 5.397 ( 0.000 -1.061 -0.445) 1.150 5.397 ( 0.000 -1.061 0.445) 1.150 13.596 ( 0.000 -0.427 -0.766) 0.877 13.596 ( 0.000 -0.427 0.766) 0.877 13.717 ( 0.000 -0.321 -0.093) 0.334 13.717 ( 0.000 -0.321 0.093) 0.334 13.799 ( 0.000 -1.050 -0.941) 1.410 13.799 ( 0.000 -1.050 0.941) 1.410 13.852 ( 0.000 -0.544 -0.124) 0.558 13.852 ( 0.000 -0.544 0.124) 0.558 14.205 ( 0.000 2.936 -0.080) 2.937 14.205 ( 0.000 2.936 0.080) 2.937 14.421 ( 0.000 0.680 -0.513) 0.852 14.421 ( 0.000 0.680 0.513) 0.852 14.437 ( 0.000 -1.545 -0.116) 1.549 14.437 ( 0.000 -1.545 0.116) 1.549 14.489 ( 0.000 -0.554 -0.461) 0.721 14.489 ( 0.000 -0.554 0.461) 0.721 ======================= Grid point 102 (35/36) ======================= q-point: ( 0.20 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 2.369 5.206 -3.107) 6.509 0.905 ( 2.369 5.206 3.107) 6.509 0.977 ( -0.722 1.758 -1.465) 2.400 0.977 ( -0.722 1.758 1.465) 2.400 1.077 ( 2.890 3.469 -4.684) 6.506 1.077 ( 2.890 3.469 4.684) 6.506 1.153 ( 0.673 2.765 -3.070) 4.186 1.153 ( 0.673 2.765 3.070) 4.186 1.266 ( 1.917 -4.576 -2.089) 5.383 1.266 ( 1.917 -4.576 2.089) 5.383 1.295 ( 0.789 -5.187 -1.217) 5.386 1.295 ( 0.789 -5.187 1.217) 5.386 1.478 ( -2.264 0.576 -0.585) 2.408 1.478 ( -2.264 0.576 0.585) 2.408 1.557 ( -4.127 0.797 -3.325) 5.359 1.557 ( -4.127 0.797 3.325) 5.359 1.589 ( -1.235 5.450 -0.478) 5.609 1.589 ( -1.235 5.450 0.478) 5.609 1.669 ( -0.829 -0.375 -0.780) 1.199 1.669 ( -0.829 -0.375 0.780) 1.199 1.743 ( 3.162 2.333 -1.045) 4.066 1.743 ( 3.162 2.333 1.045) 4.066 1.787 ( 3.724 -0.525 -1.022) 3.897 1.787 ( 3.724 -0.525 1.022) 3.897 1.885 ( -0.872 2.538 -1.860) 3.265 1.885 ( -0.872 2.538 1.860) 3.265 1.980 ( -0.527 2.591 -0.413) 2.676 1.980 ( -0.527 2.591 0.413) 2.676 2.013 ( 1.230 -0.339 -1.499) 1.969 2.013 ( 1.230 -0.339 1.499) 1.969 2.041 ( 0.440 -0.551 -3.193) 3.270 2.041 ( 0.440 -0.551 3.193) 3.270 2.082 ( 1.423 -1.013 -1.537) 2.327 2.082 ( 1.423 -1.013 1.537) 2.327 2.177 ( -0.384 -0.768 -1.517) 1.744 2.177 ( -0.384 -0.768 1.517) 1.744 2.344 ( 1.817 0.214 -0.255) 1.847 2.344 ( 1.817 0.214 0.255) 1.847 2.518 ( 1.346 0.588 -0.540) 1.565 2.518 ( 1.346 0.588 0.540) 1.565 2.663 ( -3.566 0.904 -0.546) 3.719 2.663 ( -3.566 0.904 0.546) 3.719 2.723 ( -2.729 1.110 -0.545) 2.996 2.723 ( -2.729 1.110 0.545) 2.996 3.129 ( 1.308 2.842 -0.342) 3.147 3.129 ( 1.308 2.842 0.342) 3.147 3.179 ( 0.206 3.172 -0.216) 3.186 3.179 ( 0.206 3.172 0.216) 3.186 4.947 ( 0.533 -3.139 -0.101) 3.186 4.947 ( 0.533 -3.139 0.101) 3.186 4.981 ( -0.179 -2.889 -0.073) 2.896 4.981 ( -0.179 -2.889 0.073) 2.896 5.151 ( 0.172 0.107 -0.059) 0.211 5.151 ( 0.172 0.107 0.059) 0.211 5.179 ( -0.283 0.411 -0.215) 0.543 5.179 ( -0.283 0.411 0.215) 0.543 5.192 ( 0.820 0.475 -0.265) 0.984 5.192 ( 0.820 0.475 0.265) 0.984 5.207 ( 0.679 -0.909 -0.151) 1.145 5.207 ( 0.679 -0.909 0.151) 1.145 5.263 ( -0.595 0.720 -0.536) 1.077 5.263 ( -0.595 0.720 0.536) 1.077 5.279 ( -0.749 -0.416 -0.489) 0.987 5.279 ( -0.749 -0.416 0.489) 0.987 5.365 ( -0.682 -0.624 -0.237) 0.954 5.365 ( -0.682 -0.624 0.237) 0.954 5.394 ( -0.300 -1.781 -0.352) 1.840 5.394 ( -0.300 -1.781 0.352) 1.840 13.617 ( 1.871 -0.501 -0.625) 2.035 13.617 ( 1.871 -0.501 0.625) 2.035 13.712 ( -0.529 -0.406 -0.113) 0.676 13.712 ( -0.529 -0.406 0.113) 0.676 13.800 ( 0.052 -0.618 -1.263) 1.407 13.800 ( 0.052 -0.618 1.263) 1.407 13.843 ( -0.743 -0.966 -0.565) 1.343 13.843 ( -0.743 -0.966 0.565) 1.343 14.229 ( 2.169 2.863 -0.277) 3.603 14.229 ( 2.169 2.863 0.277) 3.603 14.412 ( -1.104 1.016 -0.299) 1.530 14.412 ( -1.104 1.016 0.299) 1.530 14.433 ( -0.359 -1.099 -0.449) 1.240 14.433 ( -0.359 -1.099 0.449) 1.240 14.477 ( -0.745 -1.110 -0.488) 1.423 14.477 ( -0.745 -1.110 0.488) 1.423 ======================= Grid point 104 (36/36) ======================= q-point: ( 0.40 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 1.311 5.136 -2.638) 5.921 0.938 ( 1.311 5.136 2.638) 5.921 0.971 ( -0.654 1.871 -0.380) 2.018 0.971 ( -0.654 1.871 0.380) 2.018 1.136 ( 2.179 2.353 -3.635) 4.848 1.136 ( 2.179 2.353 3.635) 4.848 1.177 ( 0.971 0.827 -3.166) 3.414 1.177 ( 0.971 0.827 3.166) 3.414 1.293 ( 1.539 -1.366 -0.930) 2.258 1.293 ( 1.539 -1.366 0.930) 2.258 1.327 ( 0.676 -3.393 -1.703) 3.856 1.327 ( 0.676 -3.393 1.703) 3.856 1.413 ( -1.987 0.442 -0.706) 2.155 1.413 ( -1.987 0.442 0.706) 2.155 1.454 ( -4.309 -2.418 -0.710) 4.992 1.454 ( -4.309 -2.418 0.710) 4.992 1.609 ( 1.728 4.225 -1.712) 4.875 1.609 ( 1.728 4.225 1.712) 4.875 1.647 ( -1.596 2.399 -1.771) 3.382 1.647 ( -1.596 2.399 1.771) 3.382 1.807 ( 2.361 2.741 -0.033) 3.617 1.807 ( 2.361 2.741 0.033) 3.617 1.853 ( 1.517 0.186 -0.752) 1.703 1.853 ( 1.517 0.186 0.752) 1.703 1.903 ( 2.925 0.943 -2.029) 3.682 1.903 ( 2.925 0.943 2.029) 3.682 1.962 ( -1.424 1.203 -1.268) 2.254 1.962 ( -1.424 1.203 1.268) 2.254 2.004 ( -0.670 -0.319 -1.042) 1.279 2.004 ( -0.670 -0.319 1.042) 1.279 2.033 ( -1.013 -1.075 -1.079) 1.829 2.033 ( -1.013 -1.075 1.079) 1.829 2.127 ( 1.359 1.719 -0.566) 2.263 2.127 ( 1.359 1.719 0.566) 2.263 2.168 ( -0.273 -1.116 -0.739) 1.366 2.168 ( -0.273 -1.116 0.739) 1.366 2.410 ( 4.682 0.046 -0.786) 4.747 2.410 ( 4.682 0.046 0.786) 4.747 2.513 ( -3.645 -0.399 -0.808) 3.755 2.513 ( -3.645 -0.399 0.808) 3.755 2.607 ( 0.298 1.570 -0.696) 1.743 2.607 ( 0.298 1.570 0.696) 1.743 2.657 ( -3.271 1.269 -0.715) 3.581 2.657 ( -3.271 1.269 0.715) 3.581 3.158 ( 1.254 3.078 -0.415) 3.349 3.158 ( 1.254 3.078 0.415) 3.349 3.178 ( -0.408 2.961 -0.377) 3.013 3.178 ( -0.408 2.961 0.377) 3.013 4.961 ( 0.713 -3.152 -0.106) 3.234 4.961 ( 0.713 -3.152 0.106) 3.234 4.974 ( -0.501 -3.059 -0.100) 3.101 4.974 ( -0.501 -3.059 0.100) 3.101 5.156 ( 0.350 0.444 -0.077) 0.571 5.156 ( 0.350 0.444 0.077) 0.571 5.169 ( -0.519 0.386 -0.153) 0.664 5.169 ( -0.519 0.386 0.153) 0.664 5.214 ( 1.146 0.585 -0.240) 1.309 5.214 ( 1.146 0.585 0.240) 1.309 5.226 ( 0.839 -0.181 -0.100) 0.864 5.226 ( 0.839 -0.181 0.100) 0.864 5.247 ( -0.668 0.010 -0.281) 0.724 5.247 ( -0.668 0.010 0.281) 0.724 5.259 ( -1.126 -0.732 -0.362) 1.391 5.259 ( -1.126 -0.732 0.362) 1.391 5.353 ( -0.330 0.230 -0.114) 0.418 5.353 ( -0.330 0.230 0.114) 0.418 5.387 ( -0.256 -2.572 -0.148) 2.589 5.387 ( -0.256 -2.572 0.148) 2.589 13.660 ( 1.959 -0.418 -0.424) 2.047 13.660 ( 1.959 -0.418 0.424) 2.047 13.696 ( -1.058 -0.661 -0.295) 1.282 13.696 ( -1.058 -0.661 0.295) 1.282 13.800 ( -0.033 0.239 -0.984) 1.013 13.800 ( -0.033 0.239 0.984) 1.013 13.828 ( -0.462 -1.849 -0.699) 2.030 13.828 ( -0.462 -1.849 0.699) 2.030 14.286 ( 3.006 2.814 -0.323) 4.130 14.286 ( 3.006 2.814 0.323) 4.130 14.366 ( -2.891 1.108 -0.256) 3.106 14.366 ( -2.891 1.108 0.256) 3.106 14.429 ( -0.083 0.174 -0.228) 0.299 14.429 ( -0.083 0.174 0.228) 0.299 14.470 ( -0.071 -2.208 -0.190) 2.218 14.470 ( -0.071 -2.208 0.190) 2.218 =================== 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 3/11760 10.0 16.668 22.195 15.990 0.000 0.000 -0.000 3/11760 20.0 3.124 5.266 3.013 0.000 0.000 -0.000 3/11760 30.0 1.535 2.769 1.483 0.000 0.000 -0.000 3/11760 40.0 1.027 1.895 0.984 0.000 0.000 -0.000 3/11760 50.0 0.780 1.459 0.742 0.000 0.000 -0.000 3/11760 60.0 0.632 1.198 0.598 0.000 0.000 -0.000 3/11760 70.0 0.533 1.023 0.502 0.000 0.000 -0.000 3/11760 80.0 0.462 0.896 0.434 0.000 0.000 -0.000 3/11760 90.0 0.409 0.800 0.383 0.000 0.000 -0.000 3/11760 100.0 0.367 0.725 0.342 0.000 0.000 -0.000 3/11760 110.0 0.334 0.664 0.310 0.000 0.000 -0.000 3/11760 120.0 0.307 0.613 0.284 0.000 0.000 -0.000 3/11760 130.0 0.284 0.571 0.262 0.000 0.000 -0.000 3/11760 140.0 0.265 0.535 0.243 0.000 0.000 -0.000 3/11760 150.0 0.249 0.504 0.227 0.000 0.000 -0.000 3/11760 160.0 0.235 0.476 0.213 0.000 0.000 -0.000 3/11760 170.0 0.223 0.452 0.201 0.000 0.000 -0.000 3/11760 180.0 0.212 0.431 0.190 0.000 0.000 -0.000 3/11760 190.0 0.202 0.412 0.180 0.000 0.000 -0.000 3/11760 200.0 0.194 0.395 0.172 0.000 0.000 -0.000 3/11760 210.0 0.186 0.379 0.164 0.000 0.000 -0.000 3/11760 220.0 0.179 0.365 0.157 0.000 0.000 -0.000 3/11760 230.0 0.173 0.351 0.150 0.000 0.000 -0.000 3/11760 240.0 0.167 0.339 0.144 0.000 0.000 -0.000 3/11760 250.0 0.162 0.328 0.139 0.000 0.000 -0.000 3/11760 260.0 0.157 0.318 0.134 0.000 0.000 -0.000 3/11760 270.0 0.152 0.308 0.129 0.000 0.000 -0.000 3/11760 280.0 0.148 0.299 0.125 0.000 0.000 -0.000 3/11760 290.0 0.144 0.291 0.121 0.000 0.000 -0.000 3/11760 300.0 0.140 0.283 0.117 0.000 0.000 -0.000 3/11760 310.0 0.136 0.276 0.113 0.000 0.000 -0.000 3/11760 320.0 0.133 0.269 0.110 0.000 0.000 -0.000 3/11760 330.0 0.130 0.262 0.107 0.000 0.000 -0.000 3/11760 340.0 0.127 0.256 0.104 0.000 0.000 -0.000 3/11760 350.0 0.124 0.250 0.101 0.000 0.000 -0.000 3/11760 360.0 0.121 0.244 0.099 0.000 0.000 -0.000 3/11760 370.0 0.119 0.239 0.096 0.000 0.000 -0.000 3/11760 380.0 0.116 0.234 0.094 0.000 0.000 -0.000 3/11760 390.0 0.114 0.229 0.091 0.000 0.000 -0.000 3/11760 400.0 0.112 0.224 0.089 0.000 0.000 -0.000 3/11760 410.0 0.110 0.219 0.087 0.000 0.000 -0.000 3/11760 420.0 0.108 0.215 0.085 0.000 0.000 -0.000 3/11760 430.0 0.106 0.211 0.084 0.000 0.000 -0.000 3/11760 440.0 0.104 0.207 0.082 0.000 0.000 -0.000 3/11760 450.0 0.102 0.203 0.080 0.000 0.000 -0.000 3/11760 460.0 0.100 0.200 0.078 0.000 0.000 -0.000 3/11760 470.0 0.099 0.196 0.077 0.000 0.000 -0.000 3/11760 480.0 0.097 0.193 0.075 0.000 0.000 -0.000 3/11760 490.0 0.096 0.190 0.074 0.000 0.000 -0.000 3/11760 500.0 0.094 0.187 0.073 0.000 0.000 -0.000 3/11760 510.0 0.093 0.184 0.071 0.000 0.000 -0.000 3/11760 520.0 0.091 0.181 0.070 0.000 0.000 -0.000 3/11760 530.0 0.090 0.178 0.069 0.000 0.000 -0.000 3/11760 540.0 0.089 0.175 0.068 0.000 0.000 -0.000 3/11760 550.0 0.087 0.173 0.066 0.000 0.000 -0.000 3/11760 560.0 0.086 0.170 0.065 0.000 0.000 -0.000 3/11760 570.0 0.085 0.168 0.064 0.000 0.000 -0.000 3/11760 580.0 0.084 0.165 0.063 0.000 0.000 -0.000 3/11760 590.0 0.083 0.163 0.062 0.000 0.000 -0.000 3/11760 600.0 0.082 0.161 0.061 0.000 0.000 -0.000 3/11760 610.0 0.081 0.158 0.060 0.000 0.000 -0.000 3/11760 620.0 0.080 0.156 0.059 0.000 0.000 -0.000 3/11760 630.0 0.079 0.154 0.059 0.000 0.000 -0.000 3/11760 640.0 0.078 0.152 0.058 0.000 0.000 -0.000 3/11760 650.0 0.077 0.150 0.057 0.000 0.000 -0.000 3/11760 660.0 0.076 0.148 0.056 0.000 0.000 -0.000 3/11760 670.0 0.075 0.147 0.055 0.000 0.000 -0.000 3/11760 680.0 0.074 0.145 0.055 0.000 0.000 -0.000 3/11760 690.0 0.073 0.143 0.054 0.000 0.000 -0.000 3/11760 700.0 0.072 0.141 0.053 0.000 0.000 -0.000 3/11760 710.0 0.072 0.140 0.052 0.000 0.000 -0.000 3/11760 720.0 0.071 0.138 0.052 0.000 0.000 -0.000 3/11760 730.0 0.070 0.136 0.051 0.000 0.000 -0.000 3/11760 740.0 0.069 0.135 0.050 0.000 0.000 -0.000 3/11760 750.0 0.069 0.133 0.050 0.000 0.000 -0.000 3/11760 760.0 0.068 0.132 0.049 0.000 0.000 -0.000 3/11760 770.0 0.067 0.131 0.049 0.000 0.000 -0.000 3/11760 780.0 0.066 0.129 0.048 0.000 0.000 -0.000 3/11760 790.0 0.066 0.128 0.047 0.000 0.000 -0.000 3/11760 800.0 0.065 0.126 0.047 0.000 0.000 -0.000 3/11760 810.0 0.065 0.125 0.046 0.000 0.000 -0.000 3/11760 820.0 0.064 0.124 0.046 0.000 0.000 -0.000 3/11760 830.0 0.063 0.123 0.045 0.000 0.000 -0.000 3/11760 840.0 0.063 0.121 0.045 0.000 0.000 -0.000 3/11760 850.0 0.062 0.120 0.044 0.000 0.000 -0.000 3/11760 860.0 0.062 0.119 0.044 0.000 0.000 -0.000 3/11760 870.0 0.061 0.118 0.043 0.000 0.000 -0.000 3/11760 880.0 0.060 0.117 0.043 0.000 0.000 -0.000 3/11760 890.0 0.060 0.116 0.042 0.000 0.000 -0.000 3/11760 900.0 0.059 0.115 0.042 0.000 0.000 -0.000 3/11760 910.0 0.059 0.113 0.042 0.000 0.000 -0.000 3/11760 920.0 0.058 0.112 0.041 0.000 0.000 -0.000 3/11760 930.0 0.058 0.111 0.041 0.000 0.000 -0.000 3/11760 940.0 0.057 0.110 0.040 0.000 0.000 -0.000 3/11760 950.0 0.057 0.109 0.040 0.000 0.000 -0.000 3/11760 960.0 0.056 0.108 0.040 0.000 0.000 -0.000 3/11760 970.0 0.056 0.107 0.039 0.000 0.000 -0.000 3/11760 980.0 0.055 0.107 0.039 0.000 0.000 -0.000 3/11760 990.0 0.055 0.106 0.038 0.000 0.000 -0.000 3/11760 1000.0 0.055 0.105 0.038 0.000 0.000 -0.000 3/11760 Thermal conductivity related properties were written into "kappa-m574.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:53:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|