----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:04:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.390020892815313 0.000000000000000 0.000000000000000 b 0.000000000000000 8.277759290000002 0.000000000000000 c -3.650045820125266 0.000000000000000 15.155265137816835 Atomic positions (fractional): *1 Tl 0.89435346538909 0.29289127438909 0.86141913157440 204.383 2 Tl 0.10564653461091 0.79289127438909 0.63858086842560 204.383 3 Tl 0.10564653461091 0.70710872561091 0.13858086842559 204.383 4 Tl 0.89435346538909 0.20710872561091 0.36141913157440 204.383 *5 Tl 0.30477472272037 0.10614194293884 0.87361544992783 204.383 6 Tl 0.69522527727963 0.60614194293884 0.62638455007217 204.383 7 Tl 0.69522527727963 0.89385805706116 0.12638455007217 204.383 8 Tl 0.30477472272037 0.39385805706116 0.37361544992783 204.383 *9 Tl 0.09925819867633 0.67393845937301 0.88929323341909 204.383 10 Tl 0.90074180132367 0.17393845937301 0.61070676658091 204.383 11 Tl 0.90074180132367 0.32606154062699 0.11070676658091 204.383 12 Tl 0.09925819867633 0.82606154062699 0.38929323341909 204.383 *13 Tl 0.46515943099789 0.49299921609361 0.87275591629485 204.383 14 Tl 0.53484056900211 0.99299921609361 0.62724408370515 204.383 15 Tl 0.53484056900211 0.50700078390639 0.12724408370515 204.383 16 Tl 0.46515943099789 0.00700078390639 0.37275591629485 204.383 *17 Ti 0.29504838104165 0.11289996033543 0.12332947756782 47.867 18 Ti 0.70495161895835 0.61289996033543 0.37667052243218 47.867 19 Ti 0.70495161895835 0.88710003966457 0.87667052243218 47.867 20 Ti 0.29504838104165 0.38710003966457 0.62332947756782 47.867 *21 Se 0.32535557199043 0.88091917303407 0.03668680725956 78.960 22 Se 0.67464442800957 0.38091917303407 0.46331319274044 78.960 23 Se 0.67464442800957 0.11908082696593 0.96331319274044 78.960 24 Se 0.32535557199043 0.61908082696593 0.53668680725956 78.960 *25 Se 0.20556945033636 0.34298831939023 0.03411967286903 78.960 26 Se 0.79443054966364 0.84298831939023 0.46588032713097 78.960 27 Se 0.79443054966364 0.65701168060977 0.96588032713097 78.960 28 Se 0.20556945033636 0.15701168060977 0.53411967286903 78.960 *29 Se 0.10207415758100 0.05378366438711 0.20904495308204 78.960 30 Se 0.89792584241900 0.55378366438711 0.29095504691795 78.960 31 Se 0.89792584241900 0.94621633561289 0.79095504691796 78.960 32 Se 0.10207415758100 0.44621633561289 0.70904495308204 78.960 *33 Se 0.55748953597324 0.17607339484527 0.21574416545798 78.960 34 Se 0.44251046402676 0.67607339484527 0.28425583454202 78.960 35 Se 0.44251046402676 0.82392660515473 0.78425583454202 78.960 36 Se 0.55748953597324 0.32392660515473 0.71574416545798 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.390020892815313 0.000000000000000 0.000000000000000 b 0.000000000000000 8.277759290000002 0.000000000000000 c -3.650045820125266 0.000000000000000 15.155265137816835 Atomic positions (fractional): *1 Tl 0.89435346538909 0.29289127438909 0.86141913157440 204.383 > 1 2 Tl 0.10564653461091 0.79289127438909 0.63858086842560 204.383 > 2 3 Tl 0.10564653461091 0.70710872561091 0.13858086842559 204.383 > 3 4 Tl 0.89435346538909 0.20710872561091 0.36141913157440 204.383 > 4 *5 Tl 0.30477472272037 0.10614194293884 0.87361544992783 204.383 > 5 6 Tl 0.69522527727963 0.60614194293884 0.62638455007217 204.383 > 6 7 Tl 0.69522527727963 0.89385805706116 0.12638455007217 204.383 > 7 8 Tl 0.30477472272037 0.39385805706116 0.37361544992783 204.383 > 8 *9 Tl 0.09925819867633 0.67393845937301 0.88929323341909 204.383 > 9 10 Tl 0.90074180132367 0.17393845937301 0.61070676658091 204.383 > 10 11 Tl 0.90074180132367 0.32606154062699 0.11070676658091 204.383 > 11 12 Tl 0.09925819867633 0.82606154062699 0.38929323341909 204.383 > 12 *13 Tl 0.46515943099789 0.49299921609361 0.87275591629485 204.383 > 13 14 Tl 0.53484056900211 0.99299921609361 0.62724408370515 204.383 > 14 15 Tl 0.53484056900211 0.50700078390639 0.12724408370515 204.383 > 15 16 Tl 0.46515943099789 0.00700078390639 0.37275591629485 204.383 > 16 *17 Ti 0.29504838104165 0.11289996033543 0.12332947756782 47.867 > 17 18 Ti 0.70495161895835 0.61289996033543 0.37667052243218 47.867 > 18 19 Ti 0.70495161895835 0.88710003966457 0.87667052243218 47.867 > 19 20 Ti 0.29504838104165 0.38710003966457 0.62332947756782 47.867 > 20 *21 Se 0.32535557199043 0.88091917303407 0.03668680725956 78.960 > 21 22 Se 0.67464442800957 0.38091917303407 0.46331319274044 78.960 > 22 23 Se 0.67464442800957 0.11908082696593 0.96331319274044 78.960 > 23 24 Se 0.32535557199043 0.61908082696593 0.53668680725956 78.960 > 24 *25 Se 0.20556945033636 0.34298831939023 0.03411967286903 78.960 > 25 26 Se 0.79443054966364 0.84298831939023 0.46588032713097 78.960 > 26 27 Se 0.79443054966364 0.65701168060977 0.96588032713097 78.960 > 27 28 Se 0.20556945033636 0.15701168060977 0.53411967286903 78.960 > 28 *29 Se 0.10207415758100 0.05378366438711 0.20904495308204 78.960 > 29 30 Se 0.89792584241900 0.55378366438711 0.29095504691795 78.960 > 30 31 Se 0.89792584241900 0.94621633561289 0.79095504691796 78.960 > 31 32 Se 0.10207415758100 0.44621633561289 0.70904495308204 78.960 > 32 *33 Se 0.55748953597324 0.17607339484527 0.21574416545798 78.960 > 33 34 Se 0.44251046402676 0.67607339484527 0.28425583454202 78.960 > 34 35 Se 0.44251046402676 0.82392660515473 0.78425583454202 78.960 > 35 36 Se 0.55748953597324 0.32392660515473 0.71574416545798 78.960 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.780041785630626 0.000000000000000 0.000000000000000 b 0.000000000000000 16.555518580000005 0.000000000000000 c -3.650045820125266 0.000000000000000 15.155265137816835 Atomic positions (fractional): *1 Tl 0.44717673269454 0.14644563719454 0.86141913157440 204.383 > 1 2 Tl 0.94717673269454 0.14644563719454 0.86141913157440 204.383 > 1 3 Tl 0.44717673269454 0.64644563719454 0.86141913157440 204.383 > 1 4 Tl 0.94717673269454 0.64644563719454 0.86141913157440 204.383 > 1 5 Tl 0.05282326730546 0.39644563719454 0.63858086842560 204.383 > 2 6 Tl 0.55282326730546 0.39644563719454 0.63858086842560 204.383 > 2 7 Tl 0.05282326730546 0.89644563719454 0.63858086842560 204.383 > 2 8 Tl 0.55282326730546 0.89644563719454 0.63858086842560 204.383 > 2 9 Tl 0.05282326730546 0.35355436280546 0.13858086842559 204.383 > 3 10 Tl 0.55282326730546 0.35355436280546 0.13858086842559 204.383 > 3 11 Tl 0.05282326730546 0.85355436280546 0.13858086842559 204.383 > 3 12 Tl 0.55282326730546 0.85355436280546 0.13858086842559 204.383 > 3 13 Tl 0.44717673269454 0.10355436280546 0.36141913157440 204.383 > 4 14 Tl 0.94717673269454 0.10355436280546 0.36141913157440 204.383 > 4 15 Tl 0.44717673269454 0.60355436280546 0.36141913157440 204.383 > 4 16 Tl 0.94717673269454 0.60355436280546 0.36141913157440 204.383 > 4 *17 Tl 0.15238736136018 0.05307097146942 0.87361544992783 204.383 > 5 18 Tl 0.65238736136018 0.05307097146942 0.87361544992783 204.383 > 5 19 Tl 0.15238736136018 0.55307097146942 0.87361544992783 204.383 > 5 20 Tl 0.65238736136018 0.55307097146942 0.87361544992783 204.383 > 5 21 Tl 0.34761263863982 0.30307097146942 0.62638455007217 204.383 > 6 22 Tl 0.84761263863982 0.30307097146942 0.62638455007217 204.383 > 6 23 Tl 0.34761263863982 0.80307097146942 0.62638455007217 204.383 > 6 24 Tl 0.84761263863982 0.80307097146942 0.62638455007217 204.383 > 6 25 Tl 0.34761263863982 0.44692902853058 0.12638455007217 204.383 > 7 26 Tl 0.84761263863982 0.44692902853058 0.12638455007217 204.383 > 7 27 Tl 0.34761263863982 0.94692902853058 0.12638455007217 204.383 > 7 28 Tl 0.84761263863982 0.94692902853058 0.12638455007217 204.383 > 7 29 Tl 0.15238736136018 0.19692902853058 0.37361544992783 204.383 > 8 30 Tl 0.65238736136018 0.19692902853058 0.37361544992783 204.383 > 8 31 Tl 0.15238736136018 0.69692902853058 0.37361544992783 204.383 > 8 32 Tl 0.65238736136018 0.69692902853058 0.37361544992783 204.383 > 8 *33 Tl 0.04962909933816 0.33696922968650 0.88929323341909 204.383 > 9 34 Tl 0.54962909933816 0.33696922968650 0.88929323341909 204.383 > 9 35 Tl 0.04962909933816 0.83696922968650 0.88929323341909 204.383 > 9 36 Tl 0.54962909933816 0.83696922968650 0.88929323341909 204.383 > 9 37 Tl 0.45037090066184 0.08696922968650 0.61070676658091 204.383 > 10 38 Tl 0.95037090066184 0.08696922968650 0.61070676658091 204.383 > 10 39 Tl 0.45037090066184 0.58696922968650 0.61070676658091 204.383 > 10 40 Tl 0.95037090066184 0.58696922968650 0.61070676658091 204.383 > 10 41 Tl 0.45037090066184 0.16303077031350 0.11070676658091 204.383 > 11 42 Tl 0.95037090066184 0.16303077031350 0.11070676658091 204.383 > 11 43 Tl 0.45037090066184 0.66303077031350 0.11070676658091 204.383 > 11 44 Tl 0.95037090066184 0.66303077031350 0.11070676658091 204.383 > 11 45 Tl 0.04962909933816 0.41303077031350 0.38929323341909 204.383 > 12 46 Tl 0.54962909933816 0.41303077031350 0.38929323341909 204.383 > 12 47 Tl 0.04962909933816 0.91303077031350 0.38929323341909 204.383 > 12 48 Tl 0.54962909933816 0.91303077031350 0.38929323341909 204.383 > 12 *49 Tl 0.23257971549895 0.24649960804681 0.87275591629485 204.383 > 13 50 Tl 0.73257971549895 0.24649960804681 0.87275591629485 204.383 > 13 51 Tl 0.23257971549895 0.74649960804681 0.87275591629485 204.383 > 13 52 Tl 0.73257971549895 0.74649960804681 0.87275591629485 204.383 > 13 53 Tl 0.26742028450105 0.49649960804681 0.62724408370515 204.383 > 14 54 Tl 0.76742028450105 0.49649960804681 0.62724408370515 204.383 > 14 55 Tl 0.26742028450105 0.99649960804681 0.62724408370515 204.383 > 14 56 Tl 0.76742028450105 0.99649960804681 0.62724408370515 204.383 > 14 57 Tl 0.26742028450105 0.25350039195319 0.12724408370515 204.383 > 15 58 Tl 0.76742028450105 0.25350039195319 0.12724408370515 204.383 > 15 59 Tl 0.26742028450105 0.75350039195319 0.12724408370515 204.383 > 15 60 Tl 0.76742028450105 0.75350039195319 0.12724408370515 204.383 > 15 61 Tl 0.23257971549895 0.00350039195320 0.37275591629485 204.383 > 16 62 Tl 0.73257971549895 0.00350039195320 0.37275591629485 204.383 > 16 63 Tl 0.23257971549895 0.50350039195319 0.37275591629485 204.383 > 16 64 Tl 0.73257971549895 0.50350039195319 0.37275591629485 204.383 > 16 *65 Ti 0.14752419052082 0.05644998016771 0.12332947756782 47.867 > 17 66 Ti 0.64752419052082 0.05644998016771 0.12332947756782 47.867 > 17 67 Ti 0.14752419052082 0.55644998016771 0.12332947756782 47.867 > 17 68 Ti 0.64752419052082 0.55644998016771 0.12332947756782 47.867 > 17 69 Ti 0.35247580947918 0.30644998016772 0.37667052243218 47.867 > 18 70 Ti 0.85247580947918 0.30644998016772 0.37667052243218 47.867 > 18 71 Ti 0.35247580947918 0.80644998016771 0.37667052243218 47.867 > 18 72 Ti 0.85247580947918 0.80644998016771 0.37667052243218 47.867 > 18 73 Ti 0.35247580947918 0.44355001983228 0.87667052243218 47.867 > 19 74 Ti 0.85247580947918 0.44355001983228 0.87667052243218 47.867 > 19 75 Ti 0.35247580947918 0.94355001983229 0.87667052243218 47.867 > 19 76 Ti 0.85247580947918 0.94355001983229 0.87667052243218 47.867 > 19 77 Ti 0.14752419052082 0.19355001983229 0.62332947756782 47.867 > 20 78 Ti 0.64752419052082 0.19355001983229 0.62332947756782 47.867 > 20 79 Ti 0.14752419052082 0.69355001983229 0.62332947756782 47.867 > 20 80 Ti 0.64752419052082 0.69355001983229 0.62332947756782 47.867 > 20 *81 Se 0.16267778599522 0.44045958651703 0.03668680725956 78.960 > 21 82 Se 0.66267778599522 0.44045958651703 0.03668680725956 78.960 > 21 83 Se 0.16267778599522 0.94045958651703 0.03668680725956 78.960 > 21 84 Se 0.66267778599522 0.94045958651703 0.03668680725956 78.960 > 21 85 Se 0.33732221400478 0.19045958651703 0.46331319274044 78.960 > 22 86 Se 0.83732221400478 0.19045958651703 0.46331319274044 78.960 > 22 87 Se 0.33732221400478 0.69045958651703 0.46331319274044 78.960 > 22 88 Se 0.83732221400478 0.69045958651703 0.46331319274044 78.960 > 22 89 Se 0.33732221400478 0.05954041348297 0.96331319274044 78.960 > 23 90 Se 0.83732221400478 0.05954041348297 0.96331319274044 78.960 > 23 91 Se 0.33732221400478 0.55954041348297 0.96331319274044 78.960 > 23 92 Se 0.83732221400478 0.55954041348297 0.96331319274044 78.960 > 23 93 Se 0.16267778599522 0.30954041348297 0.53668680725956 78.960 > 24 94 Se 0.66267778599522 0.30954041348297 0.53668680725956 78.960 > 24 95 Se 0.16267778599522 0.80954041348297 0.53668680725956 78.960 > 24 96 Se 0.66267778599522 0.80954041348297 0.53668680725956 78.960 > 24 *97 Se 0.10278472516818 0.17149415969512 0.03411967286903 78.960 > 25 98 Se 0.60278472516818 0.17149415969512 0.03411967286903 78.960 > 25 99 Se 0.10278472516818 0.67149415969511 0.03411967286903 78.960 > 25 100 Se 0.60278472516818 0.67149415969511 0.03411967286903 78.960 > 25 101 Se 0.39721527483182 0.42149415969512 0.46588032713097 78.960 > 26 102 Se 0.89721527483182 0.42149415969512 0.46588032713097 78.960 > 26 103 Se 0.39721527483182 0.92149415969511 0.46588032713097 78.960 > 26 104 Se 0.89721527483182 0.92149415969511 0.46588032713097 78.960 > 26 105 Se 0.39721527483182 0.32850584030488 0.96588032713097 78.960 > 27 106 Se 0.89721527483182 0.32850584030488 0.96588032713097 78.960 > 27 107 Se 0.39721527483182 0.82850584030489 0.96588032713097 78.960 > 27 108 Se 0.89721527483182 0.82850584030489 0.96588032713097 78.960 > 27 109 Se 0.10278472516818 0.07850584030488 0.53411967286903 78.960 > 28 110 Se 0.60278472516818 0.07850584030488 0.53411967286903 78.960 > 28 111 Se 0.10278472516818 0.57850584030489 0.53411967286903 78.960 > 28 112 Se 0.60278472516818 0.57850584030489 0.53411967286903 78.960 > 28 *113 Se 0.05103707879050 0.02689183219355 0.20904495308204 78.960 > 29 114 Se 0.55103707879050 0.02689183219355 0.20904495308204 78.960 > 29 115 Se 0.05103707879050 0.52689183219355 0.20904495308204 78.960 > 29 116 Se 0.55103707879050 0.52689183219355 0.20904495308204 78.960 > 29 117 Se 0.44896292120950 0.27689183219355 0.29095504691795 78.960 > 30 118 Se 0.94896292120950 0.27689183219355 0.29095504691795 78.960 > 30 119 Se 0.44896292120950 0.77689183219355 0.29095504691795 78.960 > 30 120 Se 0.94896292120950 0.77689183219355 0.29095504691795 78.960 > 30 121 Se 0.44896292120950 0.47310816780645 0.79095504691796 78.960 > 31 122 Se 0.94896292120950 0.47310816780645 0.79095504691796 78.960 > 31 123 Se 0.44896292120950 0.97310816780645 0.79095504691796 78.960 > 31 124 Se 0.94896292120950 0.97310816780645 0.79095504691796 78.960 > 31 125 Se 0.05103707879050 0.22310816780645 0.70904495308204 78.960 > 32 126 Se 0.55103707879050 0.22310816780645 0.70904495308204 78.960 > 32 127 Se 0.05103707879050 0.72310816780645 0.70904495308204 78.960 > 32 128 Se 0.55103707879050 0.72310816780645 0.70904495308204 78.960 > 32 *129 Se 0.27874476798662 0.08803669742264 0.21574416545798 78.960 > 33 130 Se 0.77874476798662 0.08803669742264 0.21574416545798 78.960 > 33 131 Se 0.27874476798662 0.58803669742264 0.21574416545798 78.960 > 33 132 Se 0.77874476798662 0.58803669742264 0.21574416545798 78.960 > 33 133 Se 0.22125523201338 0.33803669742264 0.28425583454202 78.960 > 34 134 Se 0.72125523201338 0.33803669742264 0.28425583454202 78.960 > 34 135 Se 0.22125523201338 0.83803669742264 0.28425583454202 78.960 > 34 136 Se 0.72125523201338 0.83803669742264 0.28425583454202 78.960 > 34 137 Se 0.22125523201338 0.41196330257736 0.78425583454202 78.960 > 35 138 Se 0.72125523201338 0.41196330257736 0.78425583454202 78.960 > 35 139 Se 0.22125523201338 0.91196330257736 0.78425583454202 78.960 > 35 140 Se 0.72125523201338 0.91196330257736 0.78425583454202 78.960 > 35 141 Se 0.27874476798662 0.16196330257736 0.71574416545798 78.960 > 36 142 Se 0.77874476798662 0.16196330257736 0.71574416545798 78.960 > 36 143 Se 0.27874476798662 0.66196330257736 0.71574416545798 78.960 > 36 144 Se 0.77874476798662 0.66196330257736 0.71574416545798 78.960 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9637354 0.0000000 0.0044015 0.0000000 9.8481202 0.0000000 0.0044000 0.0000000 9.0524630 -------------------------- Born effective charges -------------------------- 1 Tl 2.1882197 0.5122799 0.1286924 0.4350407 2.3143752 -0.0104736 0.2174769 0.0610043 1.8726156 2 Tl 2.1882197 -0.5122799 0.1286924 -0.4350407 2.3143752 0.0104736 0.2174769 -0.0610043 1.8726156 3 Tl 2.1882197 0.5122799 0.1286924 0.4350407 2.3143752 -0.0104736 0.2174769 0.0610043 1.8726156 4 Tl 2.1882197 -0.5122799 0.1286924 -0.4350407 2.3143752 0.0104736 0.2174769 -0.0610043 1.8726156 5 Tl 2.2731568 -0.3667628 -0.3171190 -0.4181349 1.6633362 -0.0291929 -0.3681874 -0.0780691 2.0290739 6 Tl 2.2731568 0.3667628 -0.3171190 0.4181349 1.6633362 0.0291929 -0.3681874 0.0780691 2.0290739 7 Tl 2.2731568 -0.3667628 -0.3171190 -0.4181349 1.6633362 -0.0291929 -0.3681874 -0.0780691 2.0290739 8 Tl 2.2731568 0.3667628 -0.3171190 0.4181349 1.6633362 0.0291929 -0.3681874 0.0780691 2.0290739 9 Tl 2.3649755 -0.4148016 0.0086142 -0.3859749 2.0998376 0.0745047 0.0795195 0.0442710 1.7292984 10 Tl 2.3649755 0.4148016 0.0086142 0.3859749 2.0998376 -0.0745047 0.0795195 -0.0442710 1.7292984 11 Tl 2.3649755 -0.4148016 0.0086142 -0.3859749 2.0998376 0.0745047 0.0795195 0.0442710 1.7292984 12 Tl 2.3649755 0.4148016 0.0086142 0.3859749 2.0998376 -0.0745047 0.0795195 -0.0442710 1.7292984 13 Tl 1.6654062 0.5463053 0.2760768 0.3999581 2.5775238 0.2310207 0.1572907 0.2454170 1.9328790 14 Tl 1.6654062 -0.5463053 0.2760768 -0.3999581 2.5775238 -0.2310207 0.1572907 -0.2454170 1.9328790 15 Tl 1.6654062 0.5463053 0.2760768 0.3999581 2.5775238 0.2310207 0.1572907 0.2454170 1.9328790 16 Tl 1.6654062 -0.5463053 0.2760768 -0.3999581 2.5775238 -0.2310207 0.1572907 -0.2454170 1.9328790 17 Ti 1.8392716 -0.0560520 -0.0858044 0.0390614 1.8691518 0.0154256 0.0443947 0.0922753 1.6526523 18 Ti 1.8392716 0.0560520 -0.0858044 -0.0390614 1.8691518 -0.0154256 0.0443947 -0.0922753 1.6526523 19 Ti 1.8392716 -0.0560520 -0.0858044 0.0390614 1.8691518 0.0154256 0.0443947 0.0922753 1.6526523 20 Ti 1.8392716 0.0560520 -0.0858044 -0.0390614 1.8691518 -0.0154256 0.0443947 -0.0922753 1.6526523 21 Se -1.9014080 -0.0991786 0.4468220 -0.0431058 -3.0648931 -0.7925815 0.3138488 -0.6305057 -2.4406917 22 Se -1.9014080 0.0991786 0.4468220 0.0431058 -3.0648931 0.7925815 0.3138488 0.6305057 -2.4406917 23 Se -1.9014080 -0.0991786 0.4468220 -0.0431058 -3.0648931 -0.7925815 0.3138488 -0.6305057 -2.4406917 24 Se -1.9014080 0.0991786 0.4468220 0.0431058 -3.0648931 0.7925815 0.3138488 0.6305057 -2.4406917 25 Se -2.3677447 0.2164898 -0.4386647 0.2658584 -2.9716392 0.8579838 -0.3961097 0.6903260 -2.1665924 26 Se -2.3677447 -0.2164898 -0.4386647 -0.2658584 -2.9716392 -0.8579838 -0.3961097 -0.6903260 -2.1665924 27 Se -2.3677447 0.2164898 -0.4386647 0.2658584 -2.9716392 0.8579838 -0.3961097 0.6903260 -2.1665924 28 Se -2.3677447 -0.2164898 -0.4386647 -0.2658584 -2.9716392 -0.8579838 -0.3961097 -0.6903260 -2.1665924 29 Se -3.0667492 -0.1646664 0.9653895 -0.1024585 -2.2625081 0.5863574 0.6592525 0.4214064 -2.0742084 30 Se -3.0667492 0.1646664 0.9653895 0.1024585 -2.2625081 -0.5863574 0.6592525 -0.4214064 -2.0742084 31 Se -3.0667492 -0.1646664 0.9653895 -0.1024585 -2.2625081 0.5863574 0.6592525 0.4214064 -2.0742084 32 Se -3.0667492 0.1646664 0.9653895 0.1024585 -2.2625081 -0.5863574 0.6592525 -0.4214064 -2.0742084 33 Se -2.9951279 -0.5413530 -0.9840068 -0.5331132 -2.2251841 -0.1641254 -0.7074860 -0.1220691 -2.5350269 34 Se -2.9951279 0.5413530 -0.9840068 0.5331132 -2.2251841 0.1641254 -0.7074860 0.1220691 -2.5350269 35 Se -2.9951279 -0.5413530 -0.9840068 -0.5331132 -2.2251841 -0.1641254 -0.7074860 -0.1220691 -2.5350269 36 Se -2.9951279 0.5413530 -0.9840068 0.5331132 -2.2251841 0.1641254 -0.7074860 0.1220691 -2.5350269 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1120 - Time: 2.012 Solver_block: 200 / 1120 - Time: 1.799 Solver_block: 300 / 1120 - Time: 1.798 Solver_block: 400 / 1120 - Time: 1.801 Solver_block: 500 / 1120 - Time: 1.798 Solver_block: 600 / 1120 - Time: 1.804 Solver_block: 700 / 1120 - Time: 1.802 Solver_block: 800 / 1120 - Time: 1.801 Solver_block: 900 / 1120 - Time: 1.800 Solver_block: 1000 / 1120 - Time: 1.796 Solver_block: 1100 / 1120 - Time: 1.796 Solver_block: 1120 / 1120 - Time: 0.521 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 21.046 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:06:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:06:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.390020892815313 0.000000000000000 0.000000000000000 b 0.000000000000000 8.277759290000002 0.000000000000000 c -3.650045820125266 0.000000000000000 15.155265137816835 Atomic positions (fractional): 1 Tl 0.89435346538909 0.29289127438909 0.86141913157440 204.383 2 Tl 0.10564653461091 0.79289127438909 0.63858086842560 204.383 3 Tl 0.10564653461091 0.70710872561091 0.13858086842559 204.383 4 Tl 0.89435346538909 0.20710872561091 0.36141913157440 204.383 5 Tl 0.30477472272037 0.10614194293884 0.87361544992783 204.383 6 Tl 0.69522527727963 0.60614194293884 0.62638455007217 204.383 7 Tl 0.69522527727963 0.89385805706116 0.12638455007217 204.383 8 Tl 0.30477472272037 0.39385805706116 0.37361544992783 204.383 9 Tl 0.09925819867633 0.67393845937301 0.88929323341909 204.383 10 Tl 0.90074180132367 0.17393845937301 0.61070676658091 204.383 11 Tl 0.90074180132367 0.32606154062699 0.11070676658091 204.383 12 Tl 0.09925819867633 0.82606154062699 0.38929323341909 204.383 13 Tl 0.46515943099789 0.49299921609361 0.87275591629485 204.383 14 Tl 0.53484056900211 0.99299921609361 0.62724408370515 204.383 15 Tl 0.53484056900211 0.50700078390639 0.12724408370515 204.383 16 Tl 0.46515943099789 0.00700078390639 0.37275591629485 204.383 17 Ti 0.29504838104165 0.11289996033543 0.12332947756782 47.867 18 Ti 0.70495161895835 0.61289996033543 0.37667052243218 47.867 19 Ti 0.70495161895835 0.88710003966457 0.87667052243218 47.867 20 Ti 0.29504838104165 0.38710003966457 0.62332947756782 47.867 21 Se 0.32535557199043 0.88091917303407 0.03668680725956 78.960 22 Se 0.67464442800957 0.38091917303407 0.46331319274044 78.960 23 Se 0.67464442800957 0.11908082696593 0.96331319274044 78.960 24 Se 0.32535557199043 0.61908082696593 0.53668680725956 78.960 25 Se 0.20556945033636 0.34298831939023 0.03411967286903 78.960 26 Se 0.79443054966364 0.84298831939023 0.46588032713097 78.960 27 Se 0.79443054966364 0.65701168060977 0.96588032713097 78.960 28 Se 0.20556945033636 0.15701168060977 0.53411967286903 78.960 29 Se 0.10207415758100 0.05378366438711 0.20904495308204 78.960 30 Se 0.89792584241900 0.55378366438711 0.29095504691795 78.960 31 Se 0.89792584241900 0.94621633561289 0.79095504691796 78.960 32 Se 0.10207415758100 0.44621633561289 0.70904495308204 78.960 33 Se 0.55748953597324 0.17607339484527 0.21574416545798 78.960 34 Se 0.44251046402676 0.67607339484527 0.28425583454202 78.960 35 Se 0.44251046402676 0.82392660515473 0.78425583454202 78.960 36 Se 0.55748953597324 0.32392660515473 0.71574416545798 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.780041785630626 0.000000000000000 0.000000000000000 b 0.000000000000000 16.555518580000005 0.000000000000000 c -3.650045820125266 0.000000000000000 15.155265137816835 Atomic positions (fractional): 1 Tl 0.44717673269454 0.14644563719454 0.86141913157440 204.383 > 1 2 Tl 0.94717673269454 0.14644563719454 0.86141913157440 204.383 > 1 3 Tl 0.44717673269454 0.64644563719454 0.86141913157440 204.383 > 1 4 Tl 0.94717673269454 0.64644563719454 0.86141913157440 204.383 > 1 5 Tl 0.05282326730546 0.39644563719454 0.63858086842560 204.383 > 5 6 Tl 0.55282326730546 0.39644563719454 0.63858086842560 204.383 > 5 7 Tl 0.05282326730546 0.89644563719454 0.63858086842560 204.383 > 5 8 Tl 0.55282326730546 0.89644563719454 0.63858086842560 204.383 > 5 9 Tl 0.05282326730546 0.35355436280546 0.13858086842559 204.383 > 9 10 Tl 0.55282326730546 0.35355436280546 0.13858086842559 204.383 > 9 11 Tl 0.05282326730546 0.85355436280546 0.13858086842559 204.383 > 9 12 Tl 0.55282326730546 0.85355436280546 0.13858086842559 204.383 > 9 13 Tl 0.44717673269454 0.10355436280546 0.36141913157440 204.383 > 13 14 Tl 0.94717673269454 0.10355436280546 0.36141913157440 204.383 > 13 15 Tl 0.44717673269454 0.60355436280546 0.36141913157440 204.383 > 13 16 Tl 0.94717673269454 0.60355436280546 0.36141913157440 204.383 > 13 17 Tl 0.15238736136018 0.05307097146942 0.87361544992783 204.383 > 17 18 Tl 0.65238736136018 0.05307097146942 0.87361544992783 204.383 > 17 19 Tl 0.15238736136018 0.55307097146942 0.87361544992783 204.383 > 17 20 Tl 0.65238736136018 0.55307097146942 0.87361544992783 204.383 > 17 21 Tl 0.34761263863982 0.30307097146942 0.62638455007217 204.383 > 21 22 Tl 0.84761263863982 0.30307097146942 0.62638455007217 204.383 > 21 23 Tl 0.34761263863982 0.80307097146942 0.62638455007217 204.383 > 21 24 Tl 0.84761263863982 0.80307097146942 0.62638455007217 204.383 > 21 25 Tl 0.34761263863982 0.44692902853058 0.12638455007217 204.383 > 25 26 Tl 0.84761263863982 0.44692902853058 0.12638455007217 204.383 > 25 27 Tl 0.34761263863982 0.94692902853058 0.12638455007217 204.383 > 25 28 Tl 0.84761263863982 0.94692902853058 0.12638455007217 204.383 > 25 29 Tl 0.15238736136018 0.19692902853058 0.37361544992783 204.383 > 29 30 Tl 0.65238736136018 0.19692902853058 0.37361544992783 204.383 > 29 31 Tl 0.15238736136018 0.69692902853058 0.37361544992783 204.383 > 29 32 Tl 0.65238736136018 0.69692902853058 0.37361544992783 204.383 > 29 33 Tl 0.04962909933816 0.33696922968650 0.88929323341909 204.383 > 33 34 Tl 0.54962909933816 0.33696922968650 0.88929323341909 204.383 > 33 35 Tl 0.04962909933816 0.83696922968650 0.88929323341909 204.383 > 33 36 Tl 0.54962909933816 0.83696922968650 0.88929323341909 204.383 > 33 37 Tl 0.45037090066184 0.08696922968650 0.61070676658091 204.383 > 37 38 Tl 0.95037090066184 0.08696922968650 0.61070676658091 204.383 > 37 39 Tl 0.45037090066184 0.58696922968650 0.61070676658091 204.383 > 37 40 Tl 0.95037090066184 0.58696922968650 0.61070676658091 204.383 > 37 41 Tl 0.45037090066184 0.16303077031350 0.11070676658091 204.383 > 41 42 Tl 0.95037090066184 0.16303077031350 0.11070676658091 204.383 > 41 43 Tl 0.45037090066184 0.66303077031350 0.11070676658091 204.383 > 41 44 Tl 0.95037090066184 0.66303077031350 0.11070676658091 204.383 > 41 45 Tl 0.04962909933816 0.41303077031350 0.38929323341909 204.383 > 45 46 Tl 0.54962909933816 0.41303077031350 0.38929323341909 204.383 > 45 47 Tl 0.04962909933816 0.91303077031350 0.38929323341909 204.383 > 45 48 Tl 0.54962909933816 0.91303077031350 0.38929323341909 204.383 > 45 49 Tl 0.23257971549895 0.24649960804681 0.87275591629485 204.383 > 49 50 Tl 0.73257971549895 0.24649960804681 0.87275591629485 204.383 > 49 51 Tl 0.23257971549895 0.74649960804681 0.87275591629485 204.383 > 49 52 Tl 0.73257971549895 0.74649960804681 0.87275591629485 204.383 > 49 53 Tl 0.26742028450105 0.49649960804681 0.62724408370515 204.383 > 53 54 Tl 0.76742028450105 0.49649960804681 0.62724408370515 204.383 > 53 55 Tl 0.26742028450105 0.99649960804681 0.62724408370515 204.383 > 53 56 Tl 0.76742028450105 0.99649960804681 0.62724408370515 204.383 > 53 57 Tl 0.26742028450105 0.25350039195319 0.12724408370515 204.383 > 57 58 Tl 0.76742028450105 0.25350039195319 0.12724408370515 204.383 > 57 59 Tl 0.26742028450105 0.75350039195319 0.12724408370515 204.383 > 57 60 Tl 0.76742028450105 0.75350039195319 0.12724408370515 204.383 > 57 61 Tl 0.23257971549895 0.00350039195320 0.37275591629485 204.383 > 61 62 Tl 0.73257971549895 0.00350039195320 0.37275591629485 204.383 > 61 63 Tl 0.23257971549895 0.50350039195319 0.37275591629485 204.383 > 61 64 Tl 0.73257971549895 0.50350039195319 0.37275591629485 204.383 > 61 65 Ti 0.14752419052082 0.05644998016771 0.12332947756782 47.867 > 65 66 Ti 0.64752419052082 0.05644998016771 0.12332947756782 47.867 > 65 67 Ti 0.14752419052082 0.55644998016771 0.12332947756782 47.867 > 65 68 Ti 0.64752419052082 0.55644998016771 0.12332947756782 47.867 > 65 69 Ti 0.35247580947918 0.30644998016772 0.37667052243218 47.867 > 69 70 Ti 0.85247580947918 0.30644998016772 0.37667052243218 47.867 > 69 71 Ti 0.35247580947918 0.80644998016771 0.37667052243218 47.867 > 69 72 Ti 0.85247580947918 0.80644998016771 0.37667052243218 47.867 > 69 73 Ti 0.35247580947918 0.44355001983228 0.87667052243218 47.867 > 73 74 Ti 0.85247580947918 0.44355001983228 0.87667052243218 47.867 > 73 75 Ti 0.35247580947918 0.94355001983229 0.87667052243218 47.867 > 73 76 Ti 0.85247580947918 0.94355001983229 0.87667052243218 47.867 > 73 77 Ti 0.14752419052082 0.19355001983229 0.62332947756782 47.867 > 77 78 Ti 0.64752419052082 0.19355001983229 0.62332947756782 47.867 > 77 79 Ti 0.14752419052082 0.69355001983229 0.62332947756782 47.867 > 77 80 Ti 0.64752419052082 0.69355001983229 0.62332947756782 47.867 > 77 81 Se 0.16267778599522 0.44045958651703 0.03668680725956 78.960 > 81 82 Se 0.66267778599522 0.44045958651703 0.03668680725956 78.960 > 81 83 Se 0.16267778599522 0.94045958651703 0.03668680725956 78.960 > 81 84 Se 0.66267778599522 0.94045958651703 0.03668680725956 78.960 > 81 85 Se 0.33732221400478 0.19045958651703 0.46331319274044 78.960 > 85 86 Se 0.83732221400478 0.19045958651703 0.46331319274044 78.960 > 85 87 Se 0.33732221400478 0.69045958651703 0.46331319274044 78.960 > 85 88 Se 0.83732221400478 0.69045958651703 0.46331319274044 78.960 > 85 89 Se 0.33732221400478 0.05954041348297 0.96331319274044 78.960 > 89 90 Se 0.83732221400478 0.05954041348297 0.96331319274044 78.960 > 89 91 Se 0.33732221400478 0.55954041348297 0.96331319274044 78.960 > 89 92 Se 0.83732221400478 0.55954041348297 0.96331319274044 78.960 > 89 93 Se 0.16267778599522 0.30954041348297 0.53668680725956 78.960 > 93 94 Se 0.66267778599522 0.30954041348297 0.53668680725956 78.960 > 93 95 Se 0.16267778599522 0.80954041348297 0.53668680725956 78.960 > 93 96 Se 0.66267778599522 0.80954041348297 0.53668680725956 78.960 > 93 97 Se 0.10278472516818 0.17149415969512 0.03411967286903 78.960 > 97 98 Se 0.60278472516818 0.17149415969512 0.03411967286903 78.960 > 97 99 Se 0.10278472516818 0.67149415969511 0.03411967286903 78.960 > 97 100 Se 0.60278472516818 0.67149415969511 0.03411967286903 78.960 > 97 101 Se 0.39721527483182 0.42149415969512 0.46588032713097 78.960 > 101 102 Se 0.89721527483182 0.42149415969512 0.46588032713097 78.960 > 101 103 Se 0.39721527483182 0.92149415969511 0.46588032713097 78.960 > 101 104 Se 0.89721527483182 0.92149415969511 0.46588032713097 78.960 > 101 105 Se 0.39721527483182 0.32850584030488 0.96588032713097 78.960 > 105 106 Se 0.89721527483182 0.32850584030488 0.96588032713097 78.960 > 105 107 Se 0.39721527483182 0.82850584030489 0.96588032713097 78.960 > 105 108 Se 0.89721527483182 0.82850584030489 0.96588032713097 78.960 > 105 109 Se 0.10278472516818 0.07850584030488 0.53411967286903 78.960 > 109 110 Se 0.60278472516818 0.07850584030488 0.53411967286903 78.960 > 109 111 Se 0.10278472516818 0.57850584030489 0.53411967286903 78.960 > 109 112 Se 0.60278472516818 0.57850584030489 0.53411967286903 78.960 > 109 113 Se 0.05103707879050 0.02689183219355 0.20904495308204 78.960 > 113 114 Se 0.55103707879050 0.02689183219355 0.20904495308204 78.960 > 113 115 Se 0.05103707879050 0.52689183219355 0.20904495308204 78.960 > 113 116 Se 0.55103707879050 0.52689183219355 0.20904495308204 78.960 > 113 117 Se 0.44896292120950 0.27689183219355 0.29095504691795 78.960 > 117 118 Se 0.94896292120950 0.27689183219355 0.29095504691795 78.960 > 117 119 Se 0.44896292120950 0.77689183219355 0.29095504691795 78.960 > 117 120 Se 0.94896292120950 0.77689183219355 0.29095504691795 78.960 > 117 121 Se 0.44896292120950 0.47310816780645 0.79095504691796 78.960 > 121 122 Se 0.94896292120950 0.47310816780645 0.79095504691796 78.960 > 121 123 Se 0.44896292120950 0.97310816780645 0.79095504691796 78.960 > 121 124 Se 0.94896292120950 0.97310816780645 0.79095504691796 78.960 > 121 125 Se 0.05103707879050 0.22310816780645 0.70904495308204 78.960 > 125 126 Se 0.55103707879050 0.22310816780645 0.70904495308204 78.960 > 125 127 Se 0.05103707879050 0.72310816780645 0.70904495308204 78.960 > 125 128 Se 0.55103707879050 0.72310816780645 0.70904495308204 78.960 > 125 129 Se 0.27874476798662 0.08803669742264 0.21574416545798 78.960 > 129 130 Se 0.77874476798662 0.08803669742264 0.21574416545798 78.960 > 129 131 Se 0.27874476798662 0.58803669742264 0.21574416545798 78.960 > 129 132 Se 0.77874476798662 0.58803669742264 0.21574416545798 78.960 > 129 133 Se 0.22125523201338 0.33803669742264 0.28425583454202 78.960 > 133 134 Se 0.72125523201338 0.33803669742264 0.28425583454202 78.960 > 133 135 Se 0.22125523201338 0.83803669742264 0.28425583454202 78.960 > 133 136 Se 0.72125523201338 0.83803669742264 0.28425583454202 78.960 > 133 137 Se 0.22125523201338 0.41196330257736 0.78425583454202 78.960 > 137 138 Se 0.72125523201338 0.41196330257736 0.78425583454202 78.960 > 137 139 Se 0.22125523201338 0.91196330257736 0.78425583454202 78.960 > 137 140 Se 0.72125523201338 0.91196330257736 0.78425583454202 78.960 > 137 141 Se 0.27874476798662 0.16196330257736 0.71574416545798 78.960 > 141 142 Se 0.77874476798662 0.16196330257736 0.71574416545798 78.960 > 141 143 Se 0.27874476798662 0.66196330257736 0.71574416545798 78.960 > 141 144 Se 0.77874476798662 0.66196330257736 0.71574416545798 78.960 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9637354 0.0000000 0.0044015 0.0000000 9.8481202 0.0000000 0.0044000 0.0000000 9.0524630 -------------------------- Born effective charges -------------------------- 1 Tl 2.1882197 0.5122799 0.1286924 0.4350407 2.3143752 -0.0104736 0.2174769 0.0610043 1.8726156 2 Tl 2.1882197 -0.5122799 0.1286924 -0.4350407 2.3143752 0.0104736 0.2174769 -0.0610043 1.8726156 3 Tl 2.1882197 0.5122799 0.1286924 0.4350407 2.3143752 -0.0104736 0.2174769 0.0610043 1.8726156 4 Tl 2.1882197 -0.5122799 0.1286924 -0.4350407 2.3143752 0.0104736 0.2174769 -0.0610043 1.8726156 5 Tl 2.2731568 -0.3667628 -0.3171190 -0.4181349 1.6633362 -0.0291929 -0.3681874 -0.0780691 2.0290739 6 Tl 2.2731568 0.3667628 -0.3171190 0.4181349 1.6633362 0.0291929 -0.3681874 0.0780691 2.0290739 7 Tl 2.2731568 -0.3667628 -0.3171190 -0.4181349 1.6633362 -0.0291929 -0.3681874 -0.0780691 2.0290739 8 Tl 2.2731568 0.3667628 -0.3171190 0.4181349 1.6633362 0.0291929 -0.3681874 0.0780691 2.0290739 9 Tl 2.3649755 -0.4148016 0.0086142 -0.3859749 2.0998376 0.0745047 0.0795195 0.0442710 1.7292984 10 Tl 2.3649755 0.4148016 0.0086142 0.3859749 2.0998376 -0.0745047 0.0795195 -0.0442710 1.7292984 11 Tl 2.3649755 -0.4148016 0.0086142 -0.3859749 2.0998376 0.0745047 0.0795195 0.0442710 1.7292984 12 Tl 2.3649755 0.4148016 0.0086142 0.3859749 2.0998376 -0.0745047 0.0795195 -0.0442710 1.7292984 13 Tl 1.6654062 0.5463053 0.2760768 0.3999581 2.5775238 0.2310207 0.1572907 0.2454170 1.9328790 14 Tl 1.6654062 -0.5463053 0.2760768 -0.3999581 2.5775238 -0.2310207 0.1572907 -0.2454170 1.9328790 15 Tl 1.6654062 0.5463053 0.2760768 0.3999581 2.5775238 0.2310207 0.1572907 0.2454170 1.9328790 16 Tl 1.6654062 -0.5463053 0.2760768 -0.3999581 2.5775238 -0.2310207 0.1572907 -0.2454170 1.9328790 17 Ti 1.8392716 -0.0560520 -0.0858044 0.0390614 1.8691518 0.0154256 0.0443947 0.0922753 1.6526523 18 Ti 1.8392716 0.0560520 -0.0858044 -0.0390614 1.8691518 -0.0154256 0.0443947 -0.0922753 1.6526523 19 Ti 1.8392716 -0.0560520 -0.0858044 0.0390614 1.8691518 0.0154256 0.0443947 0.0922753 1.6526523 20 Ti 1.8392716 0.0560520 -0.0858044 -0.0390614 1.8691518 -0.0154256 0.0443947 -0.0922753 1.6526523 21 Se -1.9014080 -0.0991786 0.4468220 -0.0431058 -3.0648931 -0.7925815 0.3138488 -0.6305057 -2.4406917 22 Se -1.9014080 0.0991786 0.4468220 0.0431058 -3.0648931 0.7925815 0.3138488 0.6305057 -2.4406917 23 Se -1.9014080 -0.0991786 0.4468220 -0.0431058 -3.0648931 -0.7925815 0.3138488 -0.6305057 -2.4406917 24 Se -1.9014080 0.0991786 0.4468220 0.0431058 -3.0648931 0.7925815 0.3138488 0.6305057 -2.4406917 25 Se -2.3677447 0.2164898 -0.4386647 0.2658584 -2.9716392 0.8579838 -0.3961097 0.6903260 -2.1665924 26 Se -2.3677447 -0.2164898 -0.4386647 -0.2658584 -2.9716392 -0.8579838 -0.3961097 -0.6903260 -2.1665924 27 Se -2.3677447 0.2164898 -0.4386647 0.2658584 -2.9716392 0.8579838 -0.3961097 0.6903260 -2.1665924 28 Se -2.3677447 -0.2164898 -0.4386647 -0.2658584 -2.9716392 -0.8579838 -0.3961097 -0.6903260 -2.1665924 29 Se -3.0667492 -0.1646664 0.9653895 -0.1024585 -2.2625081 0.5863574 0.6592525 0.4214064 -2.0742084 30 Se -3.0667492 0.1646664 0.9653895 0.1024585 -2.2625081 -0.5863574 0.6592525 -0.4214064 -2.0742084 31 Se -3.0667492 -0.1646664 0.9653895 -0.1024585 -2.2625081 0.5863574 0.6592525 0.4214064 -2.0742084 32 Se -3.0667492 0.1646664 0.9653895 0.1024585 -2.2625081 -0.5863574 0.6592525 -0.4214064 -2.0742084 33 Se -2.9951279 -0.5413530 -0.9840068 -0.5331132 -2.2251841 -0.1641254 -0.7074860 -0.1220691 -2.5350269 34 Se -2.9951279 0.5413530 -0.9840068 0.5331132 -2.2251841 0.1641254 -0.7074860 0.1220691 -2.5350269 35 Se -2.9951279 -0.5413530 -0.9840068 -0.5331132 -2.2251841 -0.1641254 -0.7074860 -0.1220691 -2.5350269 36 Se -2.9951279 0.5413530 -0.9840068 0.5331132 -2.2251841 0.1641254 -0.7074860 0.1220691 -2.5350269 ---------------------------------------------------------------------------- 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] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] 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] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] 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] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] 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] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] 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] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] 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] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] Computing fc3[ 129, 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] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 10:07:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:07:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.390020892815313 0.000000000000000 0.000000000000000 b 0.000000000000000 8.277759290000002 0.000000000000000 c -3.650045820125266 0.000000000000000 15.155265137816835 Atomic positions (fractional): 1 Tl 0.89435346538909 0.29289127438909 0.86141913157440 204.383 2 Tl 0.10564653461091 0.79289127438909 0.63858086842560 204.383 3 Tl 0.10564653461091 0.70710872561091 0.13858086842559 204.383 4 Tl 0.89435346538909 0.20710872561091 0.36141913157440 204.383 5 Tl 0.30477472272037 0.10614194293884 0.87361544992783 204.383 6 Tl 0.69522527727963 0.60614194293884 0.62638455007217 204.383 7 Tl 0.69522527727963 0.89385805706116 0.12638455007217 204.383 8 Tl 0.30477472272037 0.39385805706116 0.37361544992783 204.383 9 Tl 0.09925819867633 0.67393845937301 0.88929323341909 204.383 10 Tl 0.90074180132367 0.17393845937301 0.61070676658091 204.383 11 Tl 0.90074180132367 0.32606154062699 0.11070676658091 204.383 12 Tl 0.09925819867633 0.82606154062699 0.38929323341909 204.383 13 Tl 0.46515943099789 0.49299921609361 0.87275591629485 204.383 14 Tl 0.53484056900211 0.99299921609361 0.62724408370515 204.383 15 Tl 0.53484056900211 0.50700078390639 0.12724408370515 204.383 16 Tl 0.46515943099789 0.00700078390639 0.37275591629485 204.383 17 Ti 0.29504838104165 0.11289996033543 0.12332947756782 47.867 18 Ti 0.70495161895835 0.61289996033543 0.37667052243218 47.867 19 Ti 0.70495161895835 0.88710003966457 0.87667052243218 47.867 20 Ti 0.29504838104165 0.38710003966457 0.62332947756782 47.867 21 Se 0.32535557199043 0.88091917303407 0.03668680725956 78.960 22 Se 0.67464442800957 0.38091917303407 0.46331319274044 78.960 23 Se 0.67464442800957 0.11908082696593 0.96331319274044 78.960 24 Se 0.32535557199043 0.61908082696593 0.53668680725956 78.960 25 Se 0.20556945033636 0.34298831939023 0.03411967286903 78.960 26 Se 0.79443054966364 0.84298831939023 0.46588032713097 78.960 27 Se 0.79443054966364 0.65701168060977 0.96588032713097 78.960 28 Se 0.20556945033636 0.15701168060977 0.53411967286903 78.960 29 Se 0.10207415758100 0.05378366438711 0.20904495308204 78.960 30 Se 0.89792584241900 0.55378366438711 0.29095504691795 78.960 31 Se 0.89792584241900 0.94621633561289 0.79095504691796 78.960 32 Se 0.10207415758100 0.44621633561289 0.70904495308204 78.960 33 Se 0.55748953597324 0.17607339484527 0.21574416545798 78.960 34 Se 0.44251046402676 0.67607339484527 0.28425583454202 78.960 35 Se 0.44251046402676 0.82392660515473 0.78425583454202 78.960 36 Se 0.55748953597324 0.32392660515473 0.71574416545798 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.780041785630626 0.000000000000000 0.000000000000000 b 0.000000000000000 16.555518580000005 0.000000000000000 c -3.650045820125266 0.000000000000000 15.155265137816835 Atomic positions (fractional): 1 Tl 0.44717673269454 0.14644563719454 0.86141913157440 204.383 > 1 2 Tl 0.94717673269454 0.14644563719454 0.86141913157440 204.383 > 1 3 Tl 0.44717673269454 0.64644563719454 0.86141913157440 204.383 > 1 4 Tl 0.94717673269454 0.64644563719454 0.86141913157440 204.383 > 1 5 Tl 0.05282326730546 0.39644563719454 0.63858086842560 204.383 > 5 6 Tl 0.55282326730546 0.39644563719454 0.63858086842560 204.383 > 5 7 Tl 0.05282326730546 0.89644563719454 0.63858086842560 204.383 > 5 8 Tl 0.55282326730546 0.89644563719454 0.63858086842560 204.383 > 5 9 Tl 0.05282326730546 0.35355436280546 0.13858086842559 204.383 > 9 10 Tl 0.55282326730546 0.35355436280546 0.13858086842559 204.383 > 9 11 Tl 0.05282326730546 0.85355436280546 0.13858086842559 204.383 > 9 12 Tl 0.55282326730546 0.85355436280546 0.13858086842559 204.383 > 9 13 Tl 0.44717673269454 0.10355436280546 0.36141913157440 204.383 > 13 14 Tl 0.94717673269454 0.10355436280546 0.36141913157440 204.383 > 13 15 Tl 0.44717673269454 0.60355436280546 0.36141913157440 204.383 > 13 16 Tl 0.94717673269454 0.60355436280546 0.36141913157440 204.383 > 13 17 Tl 0.15238736136018 0.05307097146942 0.87361544992783 204.383 > 17 18 Tl 0.65238736136018 0.05307097146942 0.87361544992783 204.383 > 17 19 Tl 0.15238736136018 0.55307097146942 0.87361544992783 204.383 > 17 20 Tl 0.65238736136018 0.55307097146942 0.87361544992783 204.383 > 17 21 Tl 0.34761263863982 0.30307097146942 0.62638455007217 204.383 > 21 22 Tl 0.84761263863982 0.30307097146942 0.62638455007217 204.383 > 21 23 Tl 0.34761263863982 0.80307097146942 0.62638455007217 204.383 > 21 24 Tl 0.84761263863982 0.80307097146942 0.62638455007217 204.383 > 21 25 Tl 0.34761263863982 0.44692902853058 0.12638455007217 204.383 > 25 26 Tl 0.84761263863982 0.44692902853058 0.12638455007217 204.383 > 25 27 Tl 0.34761263863982 0.94692902853058 0.12638455007217 204.383 > 25 28 Tl 0.84761263863982 0.94692902853058 0.12638455007217 204.383 > 25 29 Tl 0.15238736136018 0.19692902853058 0.37361544992783 204.383 > 29 30 Tl 0.65238736136018 0.19692902853058 0.37361544992783 204.383 > 29 31 Tl 0.15238736136018 0.69692902853058 0.37361544992783 204.383 > 29 32 Tl 0.65238736136018 0.69692902853058 0.37361544992783 204.383 > 29 33 Tl 0.04962909933816 0.33696922968650 0.88929323341909 204.383 > 33 34 Tl 0.54962909933816 0.33696922968650 0.88929323341909 204.383 > 33 35 Tl 0.04962909933816 0.83696922968650 0.88929323341909 204.383 > 33 36 Tl 0.54962909933816 0.83696922968650 0.88929323341909 204.383 > 33 37 Tl 0.45037090066184 0.08696922968650 0.61070676658091 204.383 > 37 38 Tl 0.95037090066184 0.08696922968650 0.61070676658091 204.383 > 37 39 Tl 0.45037090066184 0.58696922968650 0.61070676658091 204.383 > 37 40 Tl 0.95037090066184 0.58696922968650 0.61070676658091 204.383 > 37 41 Tl 0.45037090066184 0.16303077031350 0.11070676658091 204.383 > 41 42 Tl 0.95037090066184 0.16303077031350 0.11070676658091 204.383 > 41 43 Tl 0.45037090066184 0.66303077031350 0.11070676658091 204.383 > 41 44 Tl 0.95037090066184 0.66303077031350 0.11070676658091 204.383 > 41 45 Tl 0.04962909933816 0.41303077031350 0.38929323341909 204.383 > 45 46 Tl 0.54962909933816 0.41303077031350 0.38929323341909 204.383 > 45 47 Tl 0.04962909933816 0.91303077031350 0.38929323341909 204.383 > 45 48 Tl 0.54962909933816 0.91303077031350 0.38929323341909 204.383 > 45 49 Tl 0.23257971549895 0.24649960804681 0.87275591629485 204.383 > 49 50 Tl 0.73257971549895 0.24649960804681 0.87275591629485 204.383 > 49 51 Tl 0.23257971549895 0.74649960804681 0.87275591629485 204.383 > 49 52 Tl 0.73257971549895 0.74649960804681 0.87275591629485 204.383 > 49 53 Tl 0.26742028450105 0.49649960804681 0.62724408370515 204.383 > 53 54 Tl 0.76742028450105 0.49649960804681 0.62724408370515 204.383 > 53 55 Tl 0.26742028450105 0.99649960804681 0.62724408370515 204.383 > 53 56 Tl 0.76742028450105 0.99649960804681 0.62724408370515 204.383 > 53 57 Tl 0.26742028450105 0.25350039195319 0.12724408370515 204.383 > 57 58 Tl 0.76742028450105 0.25350039195319 0.12724408370515 204.383 > 57 59 Tl 0.26742028450105 0.75350039195319 0.12724408370515 204.383 > 57 60 Tl 0.76742028450105 0.75350039195319 0.12724408370515 204.383 > 57 61 Tl 0.23257971549895 0.00350039195320 0.37275591629485 204.383 > 61 62 Tl 0.73257971549895 0.00350039195320 0.37275591629485 204.383 > 61 63 Tl 0.23257971549895 0.50350039195319 0.37275591629485 204.383 > 61 64 Tl 0.73257971549895 0.50350039195319 0.37275591629485 204.383 > 61 65 Ti 0.14752419052082 0.05644998016771 0.12332947756782 47.867 > 65 66 Ti 0.64752419052082 0.05644998016771 0.12332947756782 47.867 > 65 67 Ti 0.14752419052082 0.55644998016771 0.12332947756782 47.867 > 65 68 Ti 0.64752419052082 0.55644998016771 0.12332947756782 47.867 > 65 69 Ti 0.35247580947918 0.30644998016772 0.37667052243218 47.867 > 69 70 Ti 0.85247580947918 0.30644998016772 0.37667052243218 47.867 > 69 71 Ti 0.35247580947918 0.80644998016771 0.37667052243218 47.867 > 69 72 Ti 0.85247580947918 0.80644998016771 0.37667052243218 47.867 > 69 73 Ti 0.35247580947918 0.44355001983228 0.87667052243218 47.867 > 73 74 Ti 0.85247580947918 0.44355001983228 0.87667052243218 47.867 > 73 75 Ti 0.35247580947918 0.94355001983229 0.87667052243218 47.867 > 73 76 Ti 0.85247580947918 0.94355001983229 0.87667052243218 47.867 > 73 77 Ti 0.14752419052082 0.19355001983229 0.62332947756782 47.867 > 77 78 Ti 0.64752419052082 0.19355001983229 0.62332947756782 47.867 > 77 79 Ti 0.14752419052082 0.69355001983229 0.62332947756782 47.867 > 77 80 Ti 0.64752419052082 0.69355001983229 0.62332947756782 47.867 > 77 81 Se 0.16267778599522 0.44045958651703 0.03668680725956 78.960 > 81 82 Se 0.66267778599522 0.44045958651703 0.03668680725956 78.960 > 81 83 Se 0.16267778599522 0.94045958651703 0.03668680725956 78.960 > 81 84 Se 0.66267778599522 0.94045958651703 0.03668680725956 78.960 > 81 85 Se 0.33732221400478 0.19045958651703 0.46331319274044 78.960 > 85 86 Se 0.83732221400478 0.19045958651703 0.46331319274044 78.960 > 85 87 Se 0.33732221400478 0.69045958651703 0.46331319274044 78.960 > 85 88 Se 0.83732221400478 0.69045958651703 0.46331319274044 78.960 > 85 89 Se 0.33732221400478 0.05954041348297 0.96331319274044 78.960 > 89 90 Se 0.83732221400478 0.05954041348297 0.96331319274044 78.960 > 89 91 Se 0.33732221400478 0.55954041348297 0.96331319274044 78.960 > 89 92 Se 0.83732221400478 0.55954041348297 0.96331319274044 78.960 > 89 93 Se 0.16267778599522 0.30954041348297 0.53668680725956 78.960 > 93 94 Se 0.66267778599522 0.30954041348297 0.53668680725956 78.960 > 93 95 Se 0.16267778599522 0.80954041348297 0.53668680725956 78.960 > 93 96 Se 0.66267778599522 0.80954041348297 0.53668680725956 78.960 > 93 97 Se 0.10278472516818 0.17149415969512 0.03411967286903 78.960 > 97 98 Se 0.60278472516818 0.17149415969512 0.03411967286903 78.960 > 97 99 Se 0.10278472516818 0.67149415969511 0.03411967286903 78.960 > 97 100 Se 0.60278472516818 0.67149415969511 0.03411967286903 78.960 > 97 101 Se 0.39721527483182 0.42149415969512 0.46588032713097 78.960 > 101 102 Se 0.89721527483182 0.42149415969512 0.46588032713097 78.960 > 101 103 Se 0.39721527483182 0.92149415969511 0.46588032713097 78.960 > 101 104 Se 0.89721527483182 0.92149415969511 0.46588032713097 78.960 > 101 105 Se 0.39721527483182 0.32850584030488 0.96588032713097 78.960 > 105 106 Se 0.89721527483182 0.32850584030488 0.96588032713097 78.960 > 105 107 Se 0.39721527483182 0.82850584030489 0.96588032713097 78.960 > 105 108 Se 0.89721527483182 0.82850584030489 0.96588032713097 78.960 > 105 109 Se 0.10278472516818 0.07850584030488 0.53411967286903 78.960 > 109 110 Se 0.60278472516818 0.07850584030488 0.53411967286903 78.960 > 109 111 Se 0.10278472516818 0.57850584030489 0.53411967286903 78.960 > 109 112 Se 0.60278472516818 0.57850584030489 0.53411967286903 78.960 > 109 113 Se 0.05103707879050 0.02689183219355 0.20904495308204 78.960 > 113 114 Se 0.55103707879050 0.02689183219355 0.20904495308204 78.960 > 113 115 Se 0.05103707879050 0.52689183219355 0.20904495308204 78.960 > 113 116 Se 0.55103707879050 0.52689183219355 0.20904495308204 78.960 > 113 117 Se 0.44896292120950 0.27689183219355 0.29095504691795 78.960 > 117 118 Se 0.94896292120950 0.27689183219355 0.29095504691795 78.960 > 117 119 Se 0.44896292120950 0.77689183219355 0.29095504691795 78.960 > 117 120 Se 0.94896292120950 0.77689183219355 0.29095504691795 78.960 > 117 121 Se 0.44896292120950 0.47310816780645 0.79095504691796 78.960 > 121 122 Se 0.94896292120950 0.47310816780645 0.79095504691796 78.960 > 121 123 Se 0.44896292120950 0.97310816780645 0.79095504691796 78.960 > 121 124 Se 0.94896292120950 0.97310816780645 0.79095504691796 78.960 > 121 125 Se 0.05103707879050 0.22310816780645 0.70904495308204 78.960 > 125 126 Se 0.55103707879050 0.22310816780645 0.70904495308204 78.960 > 125 127 Se 0.05103707879050 0.72310816780645 0.70904495308204 78.960 > 125 128 Se 0.55103707879050 0.72310816780645 0.70904495308204 78.960 > 125 129 Se 0.27874476798662 0.08803669742264 0.21574416545798 78.960 > 129 130 Se 0.77874476798662 0.08803669742264 0.21574416545798 78.960 > 129 131 Se 0.27874476798662 0.58803669742264 0.21574416545798 78.960 > 129 132 Se 0.77874476798662 0.58803669742264 0.21574416545798 78.960 > 129 133 Se 0.22125523201338 0.33803669742264 0.28425583454202 78.960 > 133 134 Se 0.72125523201338 0.33803669742264 0.28425583454202 78.960 > 133 135 Se 0.22125523201338 0.83803669742264 0.28425583454202 78.960 > 133 136 Se 0.72125523201338 0.83803669742264 0.28425583454202 78.960 > 133 137 Se 0.22125523201338 0.41196330257736 0.78425583454202 78.960 > 137 138 Se 0.72125523201338 0.41196330257736 0.78425583454202 78.960 > 137 139 Se 0.22125523201338 0.91196330257736 0.78425583454202 78.960 > 137 140 Se 0.72125523201338 0.91196330257736 0.78425583454202 78.960 > 137 141 Se 0.27874476798662 0.16196330257736 0.71574416545798 78.960 > 141 142 Se 0.77874476798662 0.16196330257736 0.71574416545798 78.960 > 141 143 Se 0.27874476798662 0.66196330257736 0.71574416545798 78.960 > 141 144 Se 0.77874476798662 0.66196330257736 0.71574416545798 78.960 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.9637354 0.0000000 0.0044015 0.0000000 9.8481202 0.0000000 0.0044000 0.0000000 9.0524630 -------------------------- Born effective charges -------------------------- 1 Tl 2.1882197 0.5122799 0.1286924 0.4350407 2.3143752 -0.0104736 0.2174769 0.0610043 1.8726156 2 Tl 2.1882197 -0.5122799 0.1286924 -0.4350407 2.3143752 0.0104736 0.2174769 -0.0610043 1.8726156 3 Tl 2.1882197 0.5122799 0.1286924 0.4350407 2.3143752 -0.0104736 0.2174769 0.0610043 1.8726156 4 Tl 2.1882197 -0.5122799 0.1286924 -0.4350407 2.3143752 0.0104736 0.2174769 -0.0610043 1.8726156 5 Tl 2.2731568 -0.3667628 -0.3171190 -0.4181349 1.6633362 -0.0291929 -0.3681874 -0.0780691 2.0290739 6 Tl 2.2731568 0.3667628 -0.3171190 0.4181349 1.6633362 0.0291929 -0.3681874 0.0780691 2.0290739 7 Tl 2.2731568 -0.3667628 -0.3171190 -0.4181349 1.6633362 -0.0291929 -0.3681874 -0.0780691 2.0290739 8 Tl 2.2731568 0.3667628 -0.3171190 0.4181349 1.6633362 0.0291929 -0.3681874 0.0780691 2.0290739 9 Tl 2.3649755 -0.4148016 0.0086142 -0.3859749 2.0998376 0.0745047 0.0795195 0.0442710 1.7292984 10 Tl 2.3649755 0.4148016 0.0086142 0.3859749 2.0998376 -0.0745047 0.0795195 -0.0442710 1.7292984 11 Tl 2.3649755 -0.4148016 0.0086142 -0.3859749 2.0998376 0.0745047 0.0795195 0.0442710 1.7292984 12 Tl 2.3649755 0.4148016 0.0086142 0.3859749 2.0998376 -0.0745047 0.0795195 -0.0442710 1.7292984 13 Tl 1.6654062 0.5463053 0.2760768 0.3999581 2.5775238 0.2310207 0.1572907 0.2454170 1.9328790 14 Tl 1.6654062 -0.5463053 0.2760768 -0.3999581 2.5775238 -0.2310207 0.1572907 -0.2454170 1.9328790 15 Tl 1.6654062 0.5463053 0.2760768 0.3999581 2.5775238 0.2310207 0.1572907 0.2454170 1.9328790 16 Tl 1.6654062 -0.5463053 0.2760768 -0.3999581 2.5775238 -0.2310207 0.1572907 -0.2454170 1.9328790 17 Ti 1.8392716 -0.0560520 -0.0858044 0.0390614 1.8691518 0.0154256 0.0443947 0.0922753 1.6526523 18 Ti 1.8392716 0.0560520 -0.0858044 -0.0390614 1.8691518 -0.0154256 0.0443947 -0.0922753 1.6526523 19 Ti 1.8392716 -0.0560520 -0.0858044 0.0390614 1.8691518 0.0154256 0.0443947 0.0922753 1.6526523 20 Ti 1.8392716 0.0560520 -0.0858044 -0.0390614 1.8691518 -0.0154256 0.0443947 -0.0922753 1.6526523 21 Se -1.9014080 -0.0991786 0.4468220 -0.0431058 -3.0648931 -0.7925815 0.3138488 -0.6305057 -2.4406917 22 Se -1.9014080 0.0991786 0.4468220 0.0431058 -3.0648931 0.7925815 0.3138488 0.6305057 -2.4406917 23 Se -1.9014080 -0.0991786 0.4468220 -0.0431058 -3.0648931 -0.7925815 0.3138488 -0.6305057 -2.4406917 24 Se -1.9014080 0.0991786 0.4468220 0.0431058 -3.0648931 0.7925815 0.3138488 0.6305057 -2.4406917 25 Se -2.3677447 0.2164898 -0.4386647 0.2658584 -2.9716392 0.8579838 -0.3961097 0.6903260 -2.1665924 26 Se -2.3677447 -0.2164898 -0.4386647 -0.2658584 -2.9716392 -0.8579838 -0.3961097 -0.6903260 -2.1665924 27 Se -2.3677447 0.2164898 -0.4386647 0.2658584 -2.9716392 0.8579838 -0.3961097 0.6903260 -2.1665924 28 Se -2.3677447 -0.2164898 -0.4386647 -0.2658584 -2.9716392 -0.8579838 -0.3961097 -0.6903260 -2.1665924 29 Se -3.0667492 -0.1646664 0.9653895 -0.1024585 -2.2625081 0.5863574 0.6592525 0.4214064 -2.0742084 30 Se -3.0667492 0.1646664 0.9653895 0.1024585 -2.2625081 -0.5863574 0.6592525 -0.4214064 -2.0742084 31 Se -3.0667492 -0.1646664 0.9653895 -0.1024585 -2.2625081 0.5863574 0.6592525 0.4214064 -2.0742084 32 Se -3.0667492 0.1646664 0.9653895 0.1024585 -2.2625081 -0.5863574 0.6592525 -0.4214064 -2.0742084 33 Se -2.9951279 -0.5413530 -0.9840068 -0.5331132 -2.2251841 -0.1641254 -0.7074860 -0.1220691 -2.5350269 34 Se -2.9951279 0.5413530 -0.9840068 0.5331132 -2.2251841 0.1641254 -0.7074860 0.1220691 -2.5350269 35 Se -2.9951279 -0.5413530 -0.9840068 -0.5331132 -2.2251841 -0.1641254 -0.7074860 -0.1220691 -2.5350269 36 Se -2.9951279 0.5413530 -0.9840068 0.5331132 -2.2251841 0.1641254 -0.7074860 0.1220691 -2.5350269 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 3 ] 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: 0.41, Number of G-points: 307, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.546 ( 0.000 0.000 0.000) 0.000 0.554 ( 0.000 0.000 0.000) 0.000 0.594 ( 0.000 0.000 0.000) 0.000 0.618 ( 0.000 0.000 0.000) 0.000 0.728 ( 0.000 0.000 0.000) 0.000 0.764 ( 0.000 0.000 0.000) 0.000 0.770 ( 0.000 0.000 0.000) 0.000 0.774 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.852 ( 0.000 0.000 0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 0.906 ( 0.000 0.000 0.000) 0.000 0.922 ( 0.000 0.000 0.000) 0.000 0.948 ( 0.000 0.000 0.000) 0.000 0.984 ( 0.000 0.000 0.000) 0.000 1.001 ( 0.000 0.000 0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.107 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.195 ( 0.000 0.000 0.000) 0.000 1.195 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.320 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 2.038 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.618 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 2.682 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.917 ( 0.000 0.000 0.000) 0.000 2.954 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 0.000) 0.000 3.106 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 3.455 ( 0.000 0.000 0.000) 0.000 3.479 ( 0.000 0.000 0.000) 0.000 3.527 ( 0.000 0.000 0.000) 0.000 6.369 ( 0.000 0.000 0.000) 0.000 6.382 ( 0.000 0.000 0.000) 0.000 6.387 ( 0.000 0.000 0.000) 0.000 6.412 ( 0.000 0.000 0.000) 0.000 9.704 ( 0.000 0.000 0.000) 0.000 9.723 ( 0.000 0.000 0.000) 0.000 9.724 ( 0.000 0.000 0.000) 0.000 9.790 ( 0.000 0.000 0.000) 0.000 9.981 ( 0.000 0.000 0.000) 0.000 10.032 ( 0.000 0.000 0.000) 0.000 10.083 ( 0.000 0.000 0.000) 0.000 10.095 ( 0.000 0.000 0.000) 0.000 10.154 ( 0.000 0.000 0.000) 0.000 10.180 ( 0.000 0.000 0.000) 0.000 10.183 ( 0.000 0.000 0.000) 0.000 10.220 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( 9.583 0.000 3.748) 10.290 0.217 ( 10.534 0.000 -0.328) 10.539 0.437 ( 17.225 0.000 8.063) 19.018 0.532 ( -3.035 0.000 4.818) 5.694 0.551 ( 1.020 0.000 -2.984) 3.153 0.615 ( 1.563 0.000 2.075) 2.597 0.631 ( 2.845 0.000 -5.243) 5.965 0.733 ( 1.062 0.000 -0.953) 1.427 0.745 ( -2.832 0.000 -1.631) 3.268 0.782 ( -3.191 0.000 -2.162) 3.855 0.798 ( -0.175 0.000 -0.061) 0.186 0.799 ( 1.635 0.000 1.683) 2.346 0.843 ( 0.187 0.000 0.137) 0.232 0.857 ( -0.126 0.000 -0.191) 0.228 0.862 ( -1.419 0.000 -1.081) 1.784 0.869 ( -0.696 0.000 0.657) 0.957 0.915 ( -0.050 0.000 0.833) 0.834 0.937 ( -1.409 0.000 0.166) 1.419 0.939 ( 0.114 0.000 -0.969) 0.975 0.944 ( -2.941 0.000 -0.296) 2.956 0.995 ( 0.590 0.000 1.402) 1.522 1.029 ( -1.918 0.000 -0.742) 2.057 1.039 ( 1.880 0.000 -1.659) 2.507 1.069 ( -1.921 0.000 -1.952) 2.739 1.144 ( 0.023 0.000 -0.644) 0.644 1.166 ( -1.231 0.000 0.326) 1.273 1.173 ( -0.850 0.000 0.069) 0.853 1.195 ( -1.220 0.000 1.546) 1.970 1.228 ( 1.467 0.000 1.086) 1.825 1.241 ( -0.311 0.000 -0.563) 0.643 1.264 ( 0.913 0.000 -5.564) 5.639 1.293 ( 4.582 0.000 -1.539) 4.833 1.309 ( -0.706 0.000 2.136) 2.250 1.368 ( -1.976 0.000 -0.038) 1.976 1.380 ( 1.730 0.000 1.998) 2.643 1.396 ( 2.812 0.000 6.210) 6.817 1.431 ( 0.020 0.000 -2.798) 2.798 1.438 ( 0.127 0.000 0.305) 0.331 1.512 ( -0.031 0.000 0.649) 0.650 1.517 ( 0.127 0.000 -1.381) 1.386 1.597 ( -1.490 0.000 0.116) 1.494 1.624 ( -1.361 0.000 0.200) 1.375 1.633 ( -3.631 0.000 0.158) 3.634 1.696 ( -1.906 0.000 0.198) 1.916 1.760 ( 0.924 0.000 0.398) 1.006 1.816 ( -0.613 0.000 -1.734) 1.839 1.832 ( 2.178 0.000 -0.619) 2.264 1.834 ( -1.962 0.000 1.061) 2.230 2.056 ( 0.487 0.000 1.291) 1.379 2.073 ( -1.937 0.000 -0.849) 2.115 2.097 ( 0.548 0.000 1.067) 1.200 2.132 ( -0.743 0.000 -1.014) 1.258 2.244 ( 1.401 0.000 0.613) 1.529 2.261 ( 0.233 0.000 -1.690) 1.706 2.287 ( 1.157 0.000 0.103) 1.162 2.309 ( 1.457 0.000 0.387) 1.507 2.323 ( -1.047 0.000 -0.839) 1.342 2.333 ( 2.041 0.000 -0.032) 2.041 2.370 ( 0.528 0.000 -2.919) 2.967 2.390 ( -1.825 0.000 1.473) 2.345 2.475 ( -0.671 0.000 0.291) 0.732 2.537 ( -1.226 0.000 0.094) 1.229 2.596 ( -0.165 0.000 -0.913) 0.928 2.614 ( -0.497 0.000 -0.890) 1.020 2.645 ( 0.943 0.000 -0.543) 1.088 2.652 ( -2.041 0.000 -0.789) 2.188 2.676 ( 1.537 0.000 -0.275) 1.561 2.751 ( 2.628 0.000 1.269) 2.919 2.774 ( 1.170 0.000 -0.381) 1.230 2.831 ( 0.733 0.000 0.047) 0.734 2.883 ( 1.250 0.000 -0.038) 1.251 2.912 ( -0.426 0.000 1.513) 1.571 2.937 ( -1.748 0.000 -0.849) 1.943 2.946 ( -0.966 0.000 -0.237) 0.994 2.958 ( -1.660 0.000 1.239) 2.071 2.982 ( -1.886 0.000 1.023) 2.146 3.063 ( -2.148 0.000 -1.820) 2.815 3.081 ( -1.883 0.000 1.565) 2.448 3.120 ( -0.615 0.000 0.052) 0.617 3.197 ( 1.450 0.000 0.328) 1.487 3.204 ( -4.490 0.000 -3.761) 5.857 3.244 ( 2.957 0.000 -0.112) 2.959 3.251 ( -1.513 0.000 0.102) 1.517 3.302 ( -1.380 0.000 -0.828) 1.609 3.325 ( 1.309 0.000 1.345) 1.877 3.331 ( 0.349 0.000 -3.043) 3.063 3.352 ( 1.783 0.000 0.363) 1.820 3.403 ( -0.518 0.000 1.327) 1.424 3.473 ( 1.897 0.000 -2.119) 2.844 3.485 ( -0.431 0.000 5.228) 5.246 3.501 ( 1.621 0.000 0.193) 1.633 3.510 ( -1.639 0.000 0.402) 1.687 6.375 ( 0.502 0.000 0.033) 0.503 6.378 ( 0.021 0.000 -0.213) 0.214 6.395 ( 0.345 0.000 0.499) 0.607 6.409 ( -0.232 0.000 -0.296) 0.376 9.719 ( -0.272 0.000 2.221) 2.238 9.723 ( -0.047 0.000 0.344) 0.347 9.729 ( 0.532 0.000 -0.054) 0.535 9.783 ( -0.560 0.000 -0.349) 0.660 10.041 ( 0.846 0.000 0.694) 1.094 10.085 ( 0.488 0.000 -0.381) 0.620 10.109 ( 1.033 0.000 -0.218) 1.056 10.130 ( 0.308 0.000 2.657) 2.675 10.162 ( 0.580 0.000 0.717) 0.922 10.177 ( -0.353 0.000 -0.670) 0.757 10.183 ( 0.153 0.000 0.737) 0.752 10.256 ( -0.878 0.000 -5.577) 5.646 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 7.518 0.000 1.594) 7.685 0.409 ( 8.332 0.000 3.380) 8.991 0.484 ( -2.770 0.000 3.054) 4.123 0.546 ( 0.825 0.000 -3.776) 3.865 0.596 ( -0.577 0.000 -0.593) 0.827 0.667 ( 1.335 0.000 -5.741) 5.895 0.673 ( -1.034 0.000 -0.456) 1.130 0.714 ( -2.202 0.000 -2.987) 3.711 0.741 ( 0.645 0.000 -1.398) 1.540 0.766 ( 1.114 0.000 1.355) 1.754 0.790 ( -2.909 0.000 -0.497) 2.952 0.791 ( 1.197 0.000 0.802) 1.441 0.819 ( -1.865 0.000 0.005) 1.865 0.820 ( -2.851 0.000 0.995) 3.020 0.831 ( -0.789 0.000 3.529) 3.616 0.904 ( 4.482 0.000 0.319) 4.493 0.910 ( 0.029 0.000 2.302) 2.302 0.937 ( 0.345 0.000 -1.895) 1.927 0.947 ( 1.876 0.000 1.387) 2.334 0.952 ( 3.291 0.000 -0.255) 3.301 1.005 ( -0.093 0.000 -0.440) 0.450 1.023 ( 1.654 0.000 2.139) 2.704 1.052 ( 2.026 0.000 -1.345) 2.432 1.087 ( 2.910 0.000 -2.343) 3.736 1.092 ( -4.421 0.000 -1.352) 4.623 1.162 ( -1.021 0.000 2.327) 2.541 1.165 ( 0.544 0.000 0.016) 0.545 1.193 ( 1.305 0.000 -0.326) 1.345 1.217 ( -1.687 0.000 0.418) 1.738 1.237 ( -0.145 0.000 -0.646) 0.662 1.264 ( 0.386 0.000 -0.070) 0.392 1.307 ( -0.844 0.000 0.257) 0.882 1.327 ( -0.277 0.000 -0.062) 0.284 1.356 ( -1.415 0.000 -2.403) 2.789 1.397 ( 1.006 0.000 -0.017) 1.006 1.412 ( -2.931 0.000 0.217) 2.939 1.422 ( 1.301 0.000 0.803) 1.528 1.479 ( 1.650 0.000 -0.406) 1.699 1.494 ( -1.607 0.000 -1.963) 2.537 1.522 ( 1.074 0.000 2.829) 3.026 1.569 ( -1.042 0.000 -0.058) 1.044 1.581 ( -1.025 0.000 -0.269) 1.059 1.612 ( -0.039 0.000 1.534) 1.534 1.663 ( -1.244 0.000 -0.113) 1.250 1.786 ( 1.469 0.000 -0.049) 1.470 1.796 ( -0.826 0.000 0.060) 0.828 1.814 ( -0.391 0.000 0.635) 0.745 1.852 ( -0.403 0.000 0.170) 0.438 2.026 ( -1.681 0.000 -0.385) 1.724 2.077 ( 1.002 0.000 -0.536) 1.137 2.103 ( -0.186 0.000 0.790) 0.812 2.112 ( -1.033 0.000 -0.622) 1.206 2.252 ( -0.581 0.000 -0.941) 1.106 2.269 ( 0.783 0.000 0.551) 0.957 2.299 ( -0.715 0.000 -0.225) 0.750 2.315 ( 1.019 0.000 0.161) 1.032 2.333 ( -1.445 0.000 -0.749) 1.627 2.348 ( 1.711 0.000 0.858) 1.914 2.372 ( 0.773 0.000 -1.697) 1.865 2.391 ( 1.748 0.000 0.221) 1.761 2.454 ( -1.224 0.000 -0.012) 1.224 2.528 ( 0.196 0.000 -1.136) 1.153 2.574 ( -3.336 0.000 0.885) 3.451 2.626 ( 3.252 0.000 -0.694) 3.325 2.631 ( 0.417 0.000 0.192) 0.459 2.659 ( 0.447 0.000 1.346) 1.418 2.705 ( 1.270 0.000 -0.483) 1.358 2.781 ( -0.867 0.000 0.425) 0.965 2.787 ( 0.178 0.000 -0.209) 0.274 2.851 ( 1.228 0.000 0.134) 1.235 2.895 ( -1.559 0.000 -1.102) 1.909 2.899 ( 0.251 0.000 0.100) 0.271 2.921 ( -1.425 0.000 0.549) 1.527 2.922 ( 0.262 0.000 0.379) 0.461 2.938 ( -0.262 0.000 2.436) 2.450 2.961 ( -0.529 0.000 2.402) 2.460 3.014 ( -1.504 0.000 -3.173) 3.512 3.047 ( -1.587 0.000 -1.657) 2.294 3.092 ( -1.988 0.000 0.772) 2.133 3.099 ( -4.073 0.000 -1.114) 4.222 3.218 ( -1.642 0.000 -0.098) 1.645 3.229 ( 1.321 0.000 0.559) 1.435 3.266 ( -1.464 0.000 -1.202) 1.894 3.303 ( 2.940 0.000 -1.982) 3.545 3.319 ( -0.087 0.000 -1.406) 1.409 3.351 ( -0.012 0.000 2.590) 2.590 3.386 ( 1.301 0.000 0.294) 1.333 3.408 ( 0.633 0.000 1.399) 1.535 3.477 ( -1.410 0.000 0.218) 1.427 3.491 ( 0.505 0.000 -1.556) 1.636 3.499 ( -0.185 0.000 2.620) 2.627 3.530 ( 1.184 0.000 -0.521) 1.293 6.383 ( 0.454 0.000 -0.064) 0.458 6.386 ( 0.547 0.000 0.063) 0.551 6.401 ( -0.025 0.000 0.374) 0.375 6.402 ( -0.278 0.000 -0.302) 0.410 9.724 ( 0.154 0.000 0.451) 0.477 9.727 ( 0.280 0.000 0.344) 0.444 9.739 ( 0.386 0.000 -0.214) 0.442 9.769 ( -0.478 0.000 -0.642) 0.800 10.072 ( 1.802 0.000 1.124) 2.124 10.096 ( 0.648 0.000 -0.254) 0.696 10.125 ( 0.648 0.000 -0.505) 0.822 10.143 ( -0.130 0.000 0.579) 0.594 10.171 ( 0.090 0.000 -0.224) 0.242 10.178 ( 0.590 0.000 0.365) 0.694 10.192 ( 0.071 0.000 1.531) 1.532 10.202 ( -2.098 0.000 -2.710) 3.427 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 0.000 0.000 0.000) 0.000 0.520 ( -0.000 0.000 -0.000) 0.000 0.524 ( 0.000 0.000 0.000) 0.000 0.542 ( 0.000 0.000 0.000) 0.000 0.560 ( 0.000 0.000 0.000) 0.000 0.633 ( 0.000 0.000 0.000) 0.000 0.646 ( 0.000 0.000 0.000) 0.000 0.694 ( 0.000 0.000 -0.000) 0.000 0.722 ( 0.000 0.000 0.000) 0.000 0.752 ( 0.000 0.000 0.000) 0.000 0.775 ( 0.000 0.000 -0.000) 0.000 0.792 ( 0.000 0.000 0.000) 0.000 0.801 ( 0.000 0.000 0.000) 0.000 0.802 ( 0.000 0.000 0.000) 0.000 0.848 ( 0.000 0.000 -0.000) 0.000 0.896 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.968 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 0.994 ( 0.000 0.000 -0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.028 ( -0.000 0.000 -0.000) 0.000 1.067 ( 0.000 0.000 -0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.120 ( 0.000 0.000 -0.000) 0.000 1.137 ( -0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.212 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 -0.000) 0.000 1.249 ( -0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 -0.000) 0.000 1.343 ( -0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 -0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 -0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 2.009 ( 0.000 0.000 -0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 -0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.428 ( -0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 -0.000) 0.000 2.514 ( 0.000 0.000 -0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.643 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 2.726 ( -0.000 0.000 -0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.984 ( 0.000 0.000 -0.000) 0.000 2.986 ( 0.000 0.000 0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 -0.000) 0.000 3.245 ( 0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 -0.000) 0.000 3.349 ( -0.000 0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.502 ( 0.000 0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 6.390 ( 0.000 0.000 -0.000) 0.000 6.394 ( 0.000 0.000 0.000) 0.000 6.396 ( 0.000 0.000 0.000) 0.000 6.400 ( 0.000 0.000 0.000) 0.000 9.727 ( 0.000 0.000 0.000) 0.000 9.732 ( 0.000 0.000 0.000) 0.000 9.742 ( 0.000 0.000 0.000) 0.000 9.762 ( 0.000 0.000 0.000) 0.000 10.102 ( 0.000 0.000 0.000) 0.000 10.117 ( 0.000 0.000 0.000) 0.000 10.123 ( -0.000 0.000 -0.000) 0.000 10.130 ( 0.000 0.000 0.000) 0.000 10.160 ( 0.000 0.000 -0.000) 0.000 10.182 ( 0.000 0.000 0.000) 0.000 10.186 ( 0.000 0.000 0.000) 0.000 10.196 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 7 (5/40) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.196 ( 0.000 9.459 0.000) 9.459 0.218 ( 0.000 10.453 0.000) 10.453 0.420 ( 0.000 18.846 0.000) 18.846 0.563 ( 0.000 0.368 0.000) 0.368 0.618 ( 0.000 4.580 0.000) 4.580 0.626 ( 0.000 2.388 0.000) 2.388 0.628 ( 0.000 1.353 0.000) 1.353 0.718 ( 0.000 -0.714 0.000) 0.714 0.732 ( 0.000 -1.912 0.000) 1.912 0.751 ( 0.000 -1.984 0.000) 1.984 0.793 ( 0.000 -1.647 0.000) 1.647 0.818 ( 0.000 2.553 0.000) 2.553 0.847 ( 0.000 -0.790 0.000) 0.790 0.848 ( 0.000 -0.463 0.000) 0.463 0.859 ( 0.000 -2.612 0.000) 2.612 0.884 ( 0.000 -0.397 0.000) 0.397 0.897 ( 0.000 -0.509 0.000) 0.509 0.901 ( 0.000 0.444 0.000) 0.444 0.940 ( 0.000 -0.695 0.000) 0.695 0.991 ( 0.000 -2.898 0.000) 2.898 0.991 ( 0.000 -0.086 0.000) 0.086 1.051 ( 0.000 2.988 0.000) 2.988 1.092 ( 0.000 -0.343 0.000) 0.343 1.094 ( 0.000 -0.115 0.000) 0.115 1.124 ( 0.000 0.286 0.000) 0.286 1.148 ( 0.000 -3.234 0.000) 3.234 1.179 ( 0.000 -2.140 0.000) 2.140 1.188 ( 0.000 0.306 0.000) 0.306 1.196 ( 0.000 2.388 0.000) 2.388 1.228 ( 0.000 -0.053 0.000) 0.053 1.317 ( 0.000 3.738 0.000) 3.738 1.320 ( 0.000 -0.001 0.000) 0.001 1.325 ( 0.000 0.145 0.000) 0.145 1.337 ( 0.000 0.801 0.000) 0.801 1.366 ( 0.000 3.394 0.000) 3.394 1.410 ( 0.000 -0.340 0.000) 0.340 1.436 ( 0.000 1.402 0.000) 1.402 1.450 ( 0.000 0.741 0.000) 0.741 1.492 ( 0.000 1.321 0.000) 1.321 1.520 ( 0.000 0.270 0.000) 0.270 1.552 ( 0.000 -4.171 0.000) 4.171 1.628 ( 0.000 -3.072 0.000) 3.072 1.642 ( 0.000 -1.003 0.000) 1.003 1.666 ( 0.000 -2.182 0.000) 2.182 1.760 ( 0.000 0.805 0.000) 0.805 1.785 ( 0.000 -0.408 0.000) 0.408 1.842 ( 0.000 0.327 0.000) 0.327 1.851 ( 0.000 -0.743 0.000) 0.743 2.044 ( 0.000 0.989 0.000) 0.989 2.082 ( 0.000 -0.211 0.000) 0.211 2.141 ( 0.000 -0.266 0.000) 0.266 2.190 ( 0.000 -1.181 0.000) 1.181 2.210 ( 0.000 -1.788 0.000) 1.788 2.255 ( 0.000 -0.999 0.000) 0.999 2.256 ( 0.000 1.438 0.000) 1.438 2.292 ( 0.000 -0.400 0.000) 0.400 2.303 ( 0.000 1.684 0.000) 1.684 2.351 ( 0.000 0.732 0.000) 0.732 2.381 ( 0.000 -2.135 0.000) 2.135 2.453 ( 0.000 -1.827 0.000) 1.827 2.509 ( 0.000 -2.676 0.000) 2.676 2.526 ( 0.000 1.470 0.000) 1.470 2.542 ( 0.000 -0.873 0.000) 0.873 2.618 ( 0.000 0.192 0.000) 0.192 2.643 ( 0.000 1.314 0.000) 1.314 2.651 ( 0.000 -0.810 0.000) 0.810 2.696 ( 0.000 1.136 0.000) 1.136 2.747 ( 0.000 -1.063 0.000) 1.063 2.754 ( 0.000 0.718 0.000) 0.718 2.816 ( 0.000 -0.445 0.000) 0.445 2.846 ( 0.000 -0.701 0.000) 0.701 2.861 ( 0.000 -0.486 0.000) 0.486 2.960 ( 0.000 0.311 0.000) 0.311 2.962 ( 0.000 0.463 0.000) 0.463 2.995 ( 0.000 1.456 0.000) 1.456 3.002 ( 0.000 -0.315 0.000) 0.315 3.045 ( 0.000 0.299 0.000) 0.299 3.065 ( 0.000 -2.874 0.000) 2.874 3.081 ( 0.000 -2.144 0.000) 2.144 3.160 ( 0.000 -3.010 0.000) 3.010 3.202 ( 0.000 3.033 0.000) 3.033 3.291 ( 0.000 -0.990 0.000) 0.990 3.297 ( 0.000 -0.464 0.000) 0.464 3.307 ( 0.000 0.170 0.000) 0.170 3.315 ( 0.000 1.505 0.000) 1.505 3.335 ( 0.000 0.456 0.000) 0.456 3.394 ( 0.000 4.776 0.000) 4.776 3.410 ( 0.000 -0.980 0.000) 0.980 3.464 ( 0.000 0.605 0.000) 0.605 3.467 ( 0.000 -1.270 0.000) 1.270 3.501 ( 0.000 -0.498 0.000) 0.498 3.519 ( 0.000 -0.699 0.000) 0.699 6.370 ( 0.000 0.147 0.000) 0.147 6.386 ( 0.000 0.383 0.000) 0.383 6.388 ( 0.000 0.029 0.000) 0.029 6.411 ( 0.000 -0.039 0.000) 0.039 9.711 ( 0.000 0.648 0.000) 0.648 9.728 ( 0.000 0.427 0.000) 0.427 9.777 ( 0.000 -0.973 0.000) 0.973 9.783 ( 0.000 -0.791 0.000) 0.791 9.999 ( 0.000 1.591 0.000) 1.591 10.030 ( 0.000 -0.094 0.000) 0.094 10.087 ( 0.000 -0.771 0.000) 0.771 10.091 ( 0.000 0.453 0.000) 0.453 10.151 ( 0.000 0.090 0.000) 0.090 10.186 ( 0.000 0.190 0.000) 0.190 10.241 ( 0.000 1.520 0.000) 1.520 10.310 ( 0.000 -0.919 0.000) 0.919 ======================= Grid point 8 (6/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 6.430 5.490 -0.747) 8.488 0.314 ( 5.991 7.415 1.731) 9.689 0.543 ( -2.526 1.345 3.682) 4.664 0.556 ( 6.465 6.891 6.194) 11.298 0.594 ( 1.317 3.384 -3.391) 4.968 0.633 ( 2.557 1.551 -1.147) 3.203 0.659 ( 2.250 2.011 -2.299) 3.794 0.710 ( -0.550 -0.547 -0.232) 0.809 0.747 ( -0.409 -1.637 -0.175) 1.697 0.754 ( -2.090 -1.885 -0.811) 2.929 0.774 ( 0.422 0.237 0.324) 0.583 0.815 ( 0.553 -0.799 -0.078) 0.975 0.826 ( -0.257 2.278 -0.622) 2.375 0.859 ( 0.591 -0.250 0.130) 0.655 0.866 ( -1.059 0.545 -0.180) 1.204 0.880 ( -0.219 -0.752 1.283) 1.503 0.886 ( 1.422 0.106 0.423) 1.487 0.930 ( 1.791 0.643 -0.907) 2.108 0.959 ( 0.927 -0.353 -0.705) 1.217 0.991 ( -0.310 -0.095 1.088) 1.136 1.008 ( 0.067 -0.086 -1.458) 1.462 1.019 ( -1.672 2.886 2.133) 3.959 1.048 ( -0.411 0.856 -2.719) 2.880 1.091 ( -0.822 0.393 -1.625) 1.863 1.134 ( 0.744 -1.321 0.158) 1.524 1.138 ( -2.435 -1.425 0.237) 2.831 1.172 ( -1.562 -0.283 0.689) 1.730 1.186 ( 0.551 0.946 1.200) 1.624 1.221 ( 0.577 -0.267 -0.301) 0.704 1.252 ( 4.297 -0.843 -0.486) 4.406 1.284 ( -1.632 1.782 -0.934) 2.591 1.303 ( -1.065 -0.202 -0.341) 1.136 1.315 ( -0.898 2.086 -3.307) 4.011 1.365 ( 1.058 -0.993 2.588) 2.967 1.379 ( 0.447 0.596 1.752) 1.903 1.423 ( 1.548 1.424 3.634) 4.199 1.437 ( -0.702 1.055 -2.313) 2.637 1.448 ( -0.751 1.161 0.081) 1.385 1.495 ( 0.381 -0.797 -0.901) 1.261 1.518 ( -1.122 -2.157 0.297) 2.450 1.553 ( 0.573 -0.112 0.286) 0.650 1.607 ( -1.450 -2.943 0.471) 3.315 1.631 ( -1.734 -0.603 -0.230) 1.850 1.658 ( -0.768 -1.923 0.194) 2.080 1.759 ( 0.405 -0.062 0.014) 0.410 1.788 ( -0.647 -0.858 -0.444) 1.163 1.822 ( -0.947 -0.108 -0.183) 0.971 1.864 ( 1.814 0.053 -0.182) 1.824 2.049 ( -0.489 0.134 0.043) 0.509 2.070 ( 0.329 0.925 1.039) 1.430 2.111 ( -2.258 -0.475 -1.684) 2.857 2.158 ( -1.089 1.525 -0.067) 1.875 2.233 ( 1.516 -1.273 0.310) 2.003 2.266 ( 1.285 -1.075 -0.733) 1.829 2.271 ( 0.098 0.002 -0.884) 0.890 2.304 ( 0.077 -0.425 0.641) 0.774 2.314 ( 0.803 -0.102 0.373) 0.891 2.339 ( -0.052 -0.543 0.094) 0.554 2.361 ( -0.427 0.799 -1.433) 1.696 2.448 ( -1.379 1.537 0.410) 2.106 2.464 ( -0.818 -0.356 0.041) 0.893 2.523 ( -1.125 -1.244 -0.507) 1.752 2.565 ( 0.325 -2.188 0.137) 2.217 2.621 ( 0.148 -0.376 1.219) 1.284 2.633 ( 0.769 -0.106 -1.681) 1.852 2.656 ( -1.490 0.278 -0.321) 1.550 2.686 ( 0.051 0.944 -0.330) 1.002 2.754 ( 1.151 0.193 0.480) 1.262 2.770 ( 1.560 -0.433 -0.465) 1.684 2.821 ( 0.296 -0.869 0.294) 0.964 2.855 ( -0.324 -2.783 1.537) 3.196 2.881 ( 1.462 -0.609 0.425) 1.640 2.940 ( -1.295 0.260 -0.489) 1.409 2.956 ( -0.754 -0.285 -0.645) 1.032 2.973 ( -1.919 1.002 0.174) 2.172 2.986 ( -1.607 0.722 1.064) 2.058 3.031 ( -1.160 -1.204 0.626) 1.785 3.049 ( -1.745 -1.864 -1.530) 2.977 3.084 ( 0.429 -1.413 0.350) 1.518 3.150 ( -1.928 -3.218 0.564) 3.793 3.221 ( 1.217 2.140 -0.920) 2.628 3.248 ( -1.302 0.431 1.046) 1.725 3.299 ( -0.414 -0.536 -0.629) 0.924 3.309 ( 0.401 -0.257 -0.679) 0.829 3.344 ( -0.038 0.766 0.314) 0.829 3.354 ( 1.790 2.344 -1.116) 3.153 3.398 ( 0.400 3.955 0.954) 4.088 3.402 ( -0.376 -0.191 -0.176) 0.457 3.470 ( 0.972 0.132 -1.194) 1.545 3.478 ( -0.006 -0.911 2.317) 2.490 3.499 ( -0.458 -0.499 -0.076) 0.681 3.515 ( 0.995 0.800 -0.284) 1.308 6.374 ( 0.309 0.077 -0.132) 0.345 6.384 ( 0.197 0.327 -0.042) 0.384 6.396 ( 0.238 0.073 0.490) 0.550 6.409 ( -0.076 0.051 -0.310) 0.323 9.716 ( 0.424 0.471 0.009) 0.634 9.733 ( 0.467 0.341 -0.080) 0.584 9.749 ( -1.421 0.798 0.893) 1.859 9.778 ( -0.189 -0.357 -0.124) 0.423 10.024 ( 0.619 -1.385 -0.056) 1.518 10.059 ( 1.970 -0.719 0.430) 2.140 10.091 ( 0.754 -0.652 -0.108) 1.003 10.112 ( 1.315 -0.162 0.937) 1.623 10.156 ( 0.266 -0.119 0.267) 0.396 10.185 ( 0.058 0.402 -0.164) 0.438 10.225 ( -0.753 2.174 0.074) 2.302 10.289 ( -1.311 1.019 -2.123) 2.695 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 4.708 0.581 0.989) 4.846 0.425 ( 5.006 3.175 0.874) 5.992 0.477 ( -2.949 -0.377 1.794) 3.473 0.598 ( -0.236 0.162 -2.440) 2.457 0.614 ( -0.103 3.330 0.223) 3.340 0.665 ( -0.080 0.590 -2.670) 2.735 0.684 ( 1.206 1.382 -1.494) 2.366 0.700 ( -2.525 -1.080 -2.140) 3.482 0.735 ( 1.984 -0.080 1.146) 2.292 0.757 ( 1.731 -0.049 -0.127) 1.736 0.791 ( -0.865 1.904 -1.547) 2.601 0.806 ( -1.860 -0.657 0.207) 1.983 0.814 ( -0.934 0.772 -0.292) 1.246 0.860 ( -0.847 2.764 3.310) 4.395 0.878 ( -0.155 1.881 1.722) 2.555 0.910 ( 2.097 -0.388 -0.853) 2.297 0.929 ( 0.619 0.411 -1.084) 1.314 0.948 ( 2.694 1.920 0.242) 3.317 0.972 ( 0.449 3.526 2.180) 4.170 0.988 ( 1.261 0.983 -0.022) 1.599 0.999 ( 3.011 2.560 -0.453) 3.978 1.034 ( 0.245 0.381 1.200) 1.283 1.070 ( 2.352 -0.733 -1.812) 3.058 1.092 ( 0.605 -0.376 -0.626) 0.948 1.093 ( -0.415 2.304 -0.278) 2.358 1.147 ( 0.405 -1.935 -0.577) 2.059 1.165 ( 0.040 -0.806 1.305) 1.534 1.176 ( -1.854 0.776 0.914) 2.208 1.227 ( -0.647 -0.044 1.255) 1.412 1.233 ( -1.274 -0.850 -1.637) 2.242 1.273 ( -0.369 1.637 -0.992) 1.949 1.294 ( 1.347 0.130 0.828) 1.586 1.324 ( -1.600 -1.649 -0.635) 2.384 1.368 ( 0.094 0.177 0.700) 0.728 1.391 ( -0.144 -1.931 0.637) 2.038 1.401 ( -0.884 1.925 -2.674) 3.411 1.432 ( -1.131 0.827 0.493) 1.485 1.464 ( -0.575 -1.366 -0.337) 1.520 1.480 ( -0.202 -1.105 -1.281) 1.704 1.506 ( -0.164 -1.669 1.404) 2.188 1.557 ( -0.386 0.125 0.088) 0.415 1.585 ( -0.113 -1.095 0.474) 1.199 1.609 ( -0.402 0.026 0.404) 0.571 1.656 ( 0.866 0.545 0.317) 1.071 1.767 ( -0.107 -0.778 -0.369) 0.868 1.786 ( 0.945 -0.627 0.804) 1.390 1.813 ( 0.050 -0.047 1.004) 1.006 1.882 ( -0.621 1.291 -0.519) 1.524 2.027 ( -1.030 0.319 -0.131) 1.086 2.079 ( -0.438 -0.546 -0.134) 0.713 2.095 ( 0.868 0.421 -0.141) 0.975 2.132 ( -1.168 1.056 -0.365) 1.617 2.250 ( -0.208 -0.917 -0.590) 1.110 2.260 ( -0.071 -0.252 -0.228) 0.347 2.290 ( 0.344 -1.684 -0.810) 1.900 2.299 ( 0.399 -1.174 0.538) 1.352 2.321 ( -0.315 -1.368 0.761) 1.597 2.340 ( 0.597 -0.097 -0.568) 0.830 2.375 ( 1.171 0.824 -0.799) 1.640 2.413 ( -1.210 1.435 0.519) 1.948 2.460 ( -0.261 0.392 -0.023) 0.471 2.514 ( 0.408 -1.221 -1.366) 1.877 2.560 ( -1.865 -1.277 1.653) 2.801 2.616 ( -0.117 -0.230 -1.036) 1.067 2.638 ( 1.329 0.146 0.592) 1.462 2.666 ( 1.695 -0.382 0.484) 1.804 2.686 ( 0.148 -0.514 0.110) 0.546 2.765 ( -1.126 -1.061 0.217) 1.563 2.787 ( 0.140 0.028 -0.205) 0.249 2.832 ( 0.839 -3.552 0.185) 3.654 2.861 ( 0.347 -1.529 0.929) 1.823 2.900 ( -0.503 -0.807 -0.244) 0.981 2.914 ( -0.346 0.120 0.045) 0.369 2.931 ( -0.927 0.859 -0.888) 1.545 2.947 ( -0.438 0.449 1.712) 1.824 2.965 ( -0.799 0.481 0.303) 0.981 3.007 ( -0.743 -0.943 -1.198) 1.696 3.015 ( -1.566 -1.385 -0.352) 2.120 3.067 ( -2.310 -1.095 0.204) 2.564 3.091 ( -2.487 -0.848 0.057) 2.629 3.238 ( 0.359 -0.409 -1.133) 1.257 3.253 ( 0.830 2.358 0.403) 2.532 3.272 ( -1.723 1.420 -0.574) 2.305 3.313 ( 0.562 -0.120 -0.856) 1.031 3.339 ( 0.650 0.815 -0.521) 1.165 3.378 ( -0.027 1.848 0.412) 1.893 3.404 ( 1.099 -0.291 -0.175) 1.150 3.414 ( 0.109 2.637 1.227) 2.910 3.469 ( -1.258 -0.542 0.162) 1.379 3.487 ( 0.466 -0.565 0.731) 1.035 3.500 ( 0.766 1.071 0.819) 1.551 3.543 ( 1.165 0.953 -0.808) 1.709 6.381 ( 0.471 0.038 -0.112) 0.486 6.392 ( 0.376 0.271 0.193) 0.502 6.398 ( -0.096 -0.040 -0.004) 0.104 6.408 ( -0.035 0.287 -0.017) 0.289 9.726 ( 0.568 0.423 -0.005) 0.708 9.739 ( -0.154 0.687 0.389) 0.804 9.742 ( 0.397 0.330 -0.003) 0.516 9.771 ( -0.341 0.198 -0.485) 0.625 10.036 ( 0.659 -2.592 -0.082) 2.676 10.083 ( 0.488 -1.191 -0.292) 1.319 10.110 ( 1.087 -0.477 -0.034) 1.188 10.138 ( 0.561 -0.195 1.205) 1.343 10.159 ( 0.089 -0.195 -0.275) 0.348 10.184 ( -0.147 0.301 -0.132) 0.360 10.227 ( 0.499 2.613 0.557) 2.718 10.251 ( -1.405 2.605 -0.990) 3.121 ======================= Grid point 10 (8/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 0.000 -0.587 -0.000) 0.587 0.467 ( -0.000 -3.217 0.000) 3.217 0.497 ( -0.000 0.756 0.000) 0.756 0.582 ( -0.000 1.681 0.000) 1.681 0.612 ( 0.000 0.727 0.000) 0.727 0.635 ( 0.000 4.937 0.000) 4.937 0.650 ( 0.000 0.538 -0.000) 0.538 0.735 ( -2.681 0.813 0.029) 2.802 0.735 ( 2.681 0.996 -0.029) 2.860 0.772 ( 0.000 0.643 0.000) 0.643 0.784 ( -0.000 2.236 0.000) 2.236 0.791 ( 0.000 -0.051 -0.000) 0.051 0.806 ( 0.000 1.910 0.000) 1.910 0.856 ( 0.000 1.433 -0.000) 1.433 0.863 ( -0.000 1.581 0.000) 1.581 0.913 ( 0.000 -0.190 -0.000) 0.190 0.947 ( -0.000 -1.137 0.000) 1.137 0.948 ( 0.000 3.557 -0.000) 3.557 0.985 ( 0.000 -0.271 -0.000) 0.271 1.017 ( 0.000 2.808 0.000) 2.808 1.040 ( -0.000 -0.498 0.000) 0.498 1.045 ( 0.000 3.208 0.000) 3.208 1.084 ( -0.000 0.721 -0.000) 0.721 1.096 ( 0.000 -0.571 -0.000) 0.571 1.103 ( 0.000 -0.060 0.000) 0.060 1.138 ( 0.000 0.639 0.000) 0.639 1.171 ( 0.000 -2.763 0.000) 2.763 1.196 ( 0.000 0.439 0.000) 0.439 1.209 ( -0.000 -0.383 0.000) 0.383 1.228 ( 0.000 -1.382 0.000) 1.382 1.267 ( 0.000 1.490 0.000) 1.490 1.314 ( -0.000 0.740 -0.000) 0.740 1.334 ( 0.000 1.703 -0.000) 1.703 1.334 ( -0.000 -0.966 0.000) 0.966 1.389 ( 0.000 2.986 -0.000) 2.986 1.391 ( 0.000 -0.024 0.000) 0.024 1.395 ( 0.000 -3.217 0.000) 3.217 1.434 ( -0.000 -1.973 -0.000) 1.973 1.491 ( -0.000 -0.445 0.000) 0.445 1.519 ( 0.000 -2.338 0.000) 2.338 1.543 ( -0.000 -1.426 -0.000) 1.426 1.595 ( 0.000 -1.662 0.000) 1.662 1.607 ( 0.000 2.589 0.000) 2.589 1.673 ( -0.000 1.764 0.000) 1.764 1.764 ( 0.000 -1.070 0.000) 1.070 1.805 ( 0.000 -0.275 0.000) 0.275 1.833 ( 0.000 0.351 -0.000) 0.351 1.847 ( 0.000 1.367 0.000) 1.367 2.018 ( 0.000 0.698 0.000) 0.698 2.071 ( 0.000 -0.776 0.000) 0.776 2.098 ( 0.000 0.015 -0.000) 0.015 2.125 ( 0.000 1.278 0.000) 1.278 2.239 ( 0.000 -0.564 0.000) 0.564 2.264 ( 0.000 -1.708 0.000) 1.708 2.289 ( 0.000 -1.715 0.000) 1.715 2.307 ( 0.000 -0.124 0.000) 0.124 2.319 ( 0.000 -0.241 -0.000) 0.241 2.351 ( 0.000 -1.251 0.000) 1.251 2.368 ( 0.000 0.277 -0.000) 0.277 2.427 ( 0.000 -0.469 0.000) 0.469 2.454 ( 0.000 1.484 -0.000) 1.484 2.507 ( 0.000 -0.518 -0.000) 0.518 2.533 ( 0.000 -0.588 0.000) 0.588 2.614 ( 0.000 -1.228 0.000) 1.228 2.674 ( 0.000 -1.970 0.000) 1.970 2.686 ( 0.000 1.285 -0.000) 1.285 2.715 ( 0.000 -0.119 0.000) 0.119 2.716 ( -0.000 -1.508 -0.000) 1.508 2.784 ( 0.000 0.087 0.000) 0.087 2.848 ( 0.000 -5.594 0.000) 5.594 2.863 ( 0.000 -0.196 -0.000) 0.196 2.890 ( 0.000 -1.105 0.000) 1.105 2.914 ( 0.000 2.207 0.000) 2.207 2.919 ( -0.000 -0.123 -0.000) 0.123 2.954 ( -0.000 -1.579 0.000) 1.579 2.967 ( 0.000 1.873 0.000) 1.873 2.979 ( -0.000 -1.372 -0.000) 1.372 3.001 ( -0.000 0.079 0.000) 0.079 3.034 ( 0.000 -2.377 -0.000) 2.377 3.069 ( 0.000 0.674 0.000) 0.674 3.235 ( 0.000 2.006 -0.000) 2.006 3.248 ( 0.000 0.225 -0.000) 0.225 3.266 ( 0.000 2.232 0.000) 2.232 3.319 ( 0.000 -0.194 0.000) 0.194 3.350 ( 0.000 -0.220 -0.000) 0.220 3.373 ( -0.000 2.118 0.000) 2.118 3.415 ( 0.000 1.774 -0.000) 1.774 3.421 ( 0.000 -0.502 0.000) 0.502 3.456 ( 0.000 -0.052 0.000) 0.052 3.492 ( 0.000 -0.547 0.000) 0.547 3.512 ( 0.000 2.200 0.000) 2.200 3.551 ( 0.000 0.837 0.000) 0.837 6.389 ( 0.000 0.111 -0.000) 0.111 6.391 ( 0.000 -0.156 0.000) 0.156 6.401 ( 0.000 0.233 0.000) 0.233 6.406 ( -0.000 0.376 0.000) 0.376 9.734 ( 0.000 0.580 -0.000) 0.580 9.738 ( -0.000 0.469 0.000) 0.469 9.748 ( 0.000 0.552 0.000) 0.552 9.764 ( 0.000 0.220 0.000) 0.220 10.044 ( 0.000 -3.464 0.000) 3.464 10.085 ( 0.000 -1.578 0.000) 1.578 10.123 ( 0.000 -0.007 0.000) 0.007 10.145 ( 0.000 -0.304 0.000) 0.304 10.161 ( -0.000 -0.214 -0.000) 0.214 10.181 ( 0.000 0.795 0.000) 0.795 10.234 ( 0.000 3.059 -0.000) 3.059 10.235 ( 0.000 2.726 0.000) 2.726 ======================= Grid point 14 (9/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 0.000 8.212 0.000) 8.212 0.410 ( 0.000 8.384 0.000) 8.384 0.552 ( 0.000 -1.758 0.000) 1.758 0.643 ( 0.000 2.253 0.000) 2.253 0.657 ( 0.000 -0.568 0.000) 0.568 0.657 ( 0.000 1.139 0.000) 1.139 0.677 ( 0.000 0.589 0.000) 0.589 0.698 ( 0.000 -1.890 0.000) 1.890 0.715 ( 0.000 1.021 0.000) 1.021 0.762 ( 0.000 -0.800 0.000) 0.800 0.778 ( 0.000 -2.414 0.000) 2.414 0.814 ( 0.000 4.341 0.000) 4.341 0.839 ( 0.000 1.381 0.000) 1.381 0.842 ( 0.000 0.029 0.000) 0.029 0.866 ( 0.000 1.468 0.000) 1.468 0.869 ( 0.000 0.503 0.000) 0.503 0.912 ( 0.000 2.004 0.000) 2.004 0.913 ( 0.000 -2.296 0.000) 2.296 0.922 ( 0.000 -2.939 0.000) 2.939 0.943 ( 0.000 3.031 0.000) 3.031 1.004 ( 0.000 2.373 0.000) 2.373 1.066 ( 0.000 -2.671 0.000) 2.671 1.074 ( 0.000 -1.112 0.000) 1.112 1.084 ( 0.000 -1.366 0.000) 1.366 1.119 ( 0.000 -0.368 0.000) 0.368 1.139 ( 0.000 0.988 0.000) 0.988 1.154 ( 0.000 2.807 0.000) 2.807 1.186 ( 0.000 0.207 0.000) 0.207 1.254 ( 0.000 1.767 0.000) 1.767 1.275 ( 0.000 2.517 0.000) 2.517 1.302 ( 0.000 -1.084 0.000) 1.084 1.327 ( 0.000 -2.017 0.000) 2.017 1.327 ( 0.000 0.020 0.000) 0.020 1.361 ( 0.000 -0.650 0.000) 0.650 1.401 ( 0.000 1.364 0.000) 1.364 1.419 ( 0.000 0.191 0.000) 0.191 1.433 ( 0.000 -0.877 0.000) 0.877 1.473 ( 0.000 1.599 0.000) 1.599 1.512 ( 0.000 2.029 0.000) 2.029 1.515 ( 0.000 -1.464 0.000) 1.464 1.544 ( 0.000 1.657 0.000) 1.657 1.600 ( 0.000 -0.435 0.000) 0.435 1.604 ( 0.000 -2.395 0.000) 2.395 1.608 ( 0.000 -1.173 0.000) 1.173 1.769 ( 0.000 -0.059 0.000) 0.059 1.771 ( 0.000 -1.153 0.000) 1.153 1.833 ( 0.000 -0.583 0.000) 0.583 1.842 ( 0.000 -0.397 0.000) 0.397 2.080 ( 0.000 0.232 0.000) 0.232 2.084 ( 0.000 2.712 0.000) 2.712 2.122 ( 0.000 -1.472 0.000) 1.472 2.168 ( 0.000 -2.084 0.000) 2.084 2.174 ( 0.000 -0.111 0.000) 0.111 2.238 ( 0.000 -1.168 0.000) 1.168 2.277 ( 0.000 -0.755 0.000) 0.755 2.283 ( 0.000 0.620 0.000) 0.620 2.316 ( 0.000 -0.539 0.000) 0.539 2.340 ( 0.000 -1.463 0.000) 1.463 2.362 ( 0.000 0.860 0.000) 0.860 2.436 ( 0.000 -0.818 0.000) 0.818 2.453 ( 0.000 -1.599 0.000) 1.599 2.497 ( 0.000 -2.035 0.000) 2.035 2.572 ( 0.000 1.607 0.000) 1.607 2.615 ( 0.000 -0.504 0.000) 0.504 2.645 ( 0.000 0.383 0.000) 0.383 2.665 ( 0.000 0.632 0.000) 0.632 2.717 ( 0.000 0.503 0.000) 0.503 2.721 ( 0.000 -1.195 0.000) 1.195 2.769 ( 0.000 1.143 0.000) 1.143 2.813 ( 0.000 0.203 0.000) 0.203 2.833 ( 0.000 -0.719 0.000) 0.719 2.848 ( 0.000 -0.768 0.000) 0.768 2.961 ( 0.000 0.148 0.000) 0.148 2.982 ( 0.000 -0.974 0.000) 0.974 2.983 ( 0.000 1.164 0.000) 1.164 3.020 ( 0.000 0.596 0.000) 0.596 3.036 ( 0.000 -1.831 0.000) 1.831 3.037 ( 0.000 -0.159 0.000) 0.159 3.059 ( 0.000 0.575 0.000) 0.575 3.084 ( 0.000 -3.619 0.000) 3.619 3.272 ( 0.000 -0.758 0.000) 0.758 3.278 ( 0.000 3.516 0.000) 3.516 3.288 ( 0.000 -0.126 0.000) 0.126 3.304 ( 0.000 -0.379 0.000) 0.379 3.316 ( 0.000 -0.882 0.000) 0.882 3.359 ( 0.000 0.781 0.000) 0.781 3.404 ( 0.000 0.677 0.000) 0.677 3.433 ( 0.000 -1.405 0.000) 1.405 3.463 ( 0.000 1.707 0.000) 1.707 3.472 ( 0.000 0.256 0.000) 0.256 3.497 ( 0.000 -0.106 0.000) 0.106 3.502 ( 0.000 -0.915 0.000) 0.915 6.375 ( 0.000 0.307 0.000) 0.307 6.386 ( 0.000 -0.173 0.000) 0.173 6.396 ( 0.000 0.513 0.000) 0.513 6.410 ( 0.000 -0.105 0.000) 0.105 9.727 ( 0.000 0.880 0.000) 0.880 9.738 ( 0.000 0.542 0.000) 0.542 9.760 ( 0.000 -0.596 0.000) 0.596 9.765 ( 0.000 -0.887 0.000) 0.887 10.031 ( 0.000 0.315 0.000) 0.315 10.034 ( 0.000 1.686 0.000) 1.686 10.068 ( 0.000 -0.942 0.000) 0.942 10.093 ( 0.000 -0.413 0.000) 0.413 10.162 ( 0.000 0.843 0.000) 0.843 10.187 ( 0.000 -0.126 0.000) 0.126 10.267 ( 0.000 0.947 0.000) 0.947 10.291 ( 0.000 -0.788 0.000) 0.788 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 1.147 4.434 -0.097) 4.581 0.462 ( 3.800 6.761 1.113) 7.835 0.529 ( -3.394 -1.933 2.248) 4.507 0.627 ( -0.833 -0.542 -0.850) 1.308 0.630 ( -0.060 1.975 -1.892) 2.736 0.660 ( -0.306 -1.156 0.026) 1.196 0.682 ( -0.176 -1.376 0.660) 1.536 0.702 ( 2.626 0.454 -1.629) 3.124 0.722 ( -1.217 0.729 0.130) 1.425 0.754 ( 0.724 3.344 1.733) 3.835 0.803 ( 0.210 -0.401 -1.521) 1.587 0.827 ( 0.016 0.188 -0.825) 0.847 0.844 ( 2.191 0.446 -0.845) 2.390 0.857 ( 2.431 -0.948 0.445) 2.647 0.871 ( -0.092 0.103 0.176) 0.224 0.899 ( 2.899 3.563 -0.388) 4.610 0.919 ( 1.547 -2.314 -0.298) 2.799 0.935 ( 2.088 2.302 1.197) 3.331 0.962 ( 2.316 -0.031 -0.271) 2.332 0.985 ( 1.970 2.709 1.524) 3.680 1.007 ( 0.333 1.114 0.970) 1.514 1.047 ( -0.599 -1.348 -0.379) 1.523 1.077 ( -1.517 1.693 0.226) 2.285 1.084 ( -0.830 -0.877 -0.921) 1.519 1.096 ( -0.500 -1.434 1.055) 1.849 1.123 ( 0.311 0.878 0.240) 0.962 1.178 ( -0.030 0.728 -1.049) 1.278 1.221 ( -0.336 0.389 0.153) 0.536 1.227 ( 0.975 0.088 0.093) 0.984 1.245 ( -0.976 0.690 0.405) 1.261 1.282 ( -2.090 0.494 0.789) 2.288 1.324 ( -0.376 -0.994 -2.766) 2.963 1.335 ( 0.303 0.784 -1.338) 1.580 1.358 ( -1.428 1.109 1.757) 2.521 1.392 ( 0.252 0.422 1.730) 1.799 1.410 ( -0.308 -2.021 0.410) 2.085 1.446 ( -0.344 -1.058 0.258) 1.142 1.465 ( -0.736 1.665 -0.305) 1.846 1.500 ( -0.453 -0.588 -0.450) 0.868 1.513 ( 0.128 1.764 -0.296) 1.793 1.548 ( -1.679 -0.936 0.393) 1.962 1.567 ( -0.095 -0.319 -1.094) 1.144 1.609 ( 0.827 -0.490 1.256) 1.581 1.642 ( 1.616 0.542 -0.286) 1.728 1.756 ( 0.058 -0.183 -0.190) 0.270 1.792 ( -0.007 0.615 0.678) 0.916 1.818 ( -1.395 -0.343 -0.687) 1.592 1.835 ( 1.433 -2.301 -0.924) 2.864 2.063 ( -0.657 1.070 -0.071) 1.258 2.090 ( -1.508 -0.449 -0.682) 1.714 2.103 ( 0.186 1.229 0.217) 1.262 2.168 ( -0.643 -0.683 0.476) 1.052 2.205 ( 1.638 -1.004 0.682) 2.039 2.239 ( 0.410 -1.134 -0.507) 1.308 2.266 ( -0.595 -0.699 -0.438) 1.017 2.289 ( -0.607 -1.210 -0.106) 1.358 2.310 ( -0.938 -0.178 0.878) 1.297 2.332 ( 0.718 -0.202 -0.578) 0.943 2.377 ( 1.010 0.879 -0.684) 1.503 2.438 ( 0.544 -0.787 0.172) 0.972 2.458 ( 0.267 -0.900 0.343) 1.000 2.494 ( -0.758 -2.101 -0.167) 2.240 2.544 ( -1.459 0.811 0.456) 1.730 2.602 ( -0.491 -1.245 1.186) 1.788 2.640 ( -0.827 0.397 -1.012) 1.366 2.656 ( -0.877 -0.284 -0.035) 0.923 2.712 ( 0.196 1.440 -0.222) 1.470 2.752 ( 1.446 -0.627 -1.375) 2.092 2.761 ( 0.008 -0.044 0.649) 0.650 2.802 ( -2.581 -1.008 0.071) 2.772 2.828 ( 1.207 0.014 0.395) 1.270 2.866 ( 1.176 -0.988 0.416) 1.591 2.941 ( -1.410 -0.227 -0.460) 1.500 2.951 ( -1.640 0.652 -0.154) 1.771 2.981 ( -1.752 -0.123 0.444) 1.812 3.005 ( -1.848 -1.192 -0.065) 2.200 3.019 ( -0.384 1.896 -0.352) 1.966 3.036 ( -1.251 0.099 0.730) 1.452 3.068 ( 1.554 -1.246 -0.179) 2.000 3.079 ( -1.235 -2.611 0.469) 2.926 3.244 ( -1.536 0.524 -0.692) 1.764 3.274 ( -0.026 -0.447 -0.751) 0.874 3.293 ( 0.084 -0.021 -0.365) 0.376 3.305 ( 0.600 1.337 0.779) 1.659 3.337 ( 1.263 -0.449 0.617) 1.476 3.379 ( 1.156 0.666 -0.694) 1.504 3.402 ( -0.181 0.223 -0.023) 0.288 3.449 ( 0.383 -1.198 0.215) 1.276 3.468 ( 0.254 1.394 1.104) 1.796 3.477 ( 0.339 0.585 -0.979) 1.190 3.498 ( 1.491 0.535 0.057) 1.586 3.525 ( 1.583 0.035 0.287) 1.610 6.378 ( 0.264 0.305 -0.047) 0.406 6.387 ( 0.224 -0.011 0.012) 0.225 6.399 ( 0.103 0.282 0.304) 0.428 6.410 ( 0.093 -0.039 -0.282) 0.299 9.730 ( 0.348 0.732 -0.421) 0.913 9.742 ( 0.311 0.438 -0.146) 0.556 9.753 ( -0.412 -0.043 0.345) 0.539 9.770 ( 0.271 -0.468 0.326) 0.632 10.015 ( -0.558 0.394 -0.703) 0.980 10.055 ( 0.461 -0.548 -0.336) 0.791 10.078 ( 1.077 -0.057 1.046) 1.502 10.107 ( 1.182 -0.492 0.339) 1.325 10.165 ( 0.163 0.823 0.073) 0.842 10.189 ( 0.148 -0.040 -0.102) 0.184 10.262 ( -0.054 1.414 0.080) 1.418 10.292 ( 0.018 -0.319 -0.576) 0.659 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 1.987 1.031 -0.640) 2.328 0.470 ( -1.967 -0.406 1.070) 2.275 0.523 ( 1.637 5.406 0.634) 5.684 0.605 ( 0.164 0.930 -1.012) 1.384 0.652 ( 0.903 -0.104 -0.848) 1.243 0.672 ( -1.310 -0.741 0.692) 1.657 0.691 ( 4.035 -0.028 -0.712) 4.098 0.712 ( 0.712 0.216 0.127) 0.754 0.743 ( 0.628 2.040 -1.086) 2.395 0.771 ( 1.367 2.406 0.892) 2.907 0.804 ( 0.769 0.776 -1.338) 1.727 0.824 ( -0.168 0.267 -0.305) 0.439 0.837 ( -2.799 1.663 -0.654) 3.320 0.881 ( -0.050 -0.914 1.201) 1.510 0.896 ( 1.485 0.712 0.061) 1.648 0.922 ( -1.018 0.382 -1.429) 1.796 0.943 ( 1.708 0.971 1.402) 2.414 0.980 ( -0.853 1.745 -0.787) 2.096 0.993 ( 0.911 -0.110 -0.422) 1.010 1.015 ( 1.383 -0.768 0.651) 1.711 1.037 ( 2.937 -0.471 -0.511) 3.018 1.042 ( -0.142 -0.133 -0.098) 0.218 1.065 ( 0.468 0.464 1.332) 1.486 1.087 ( 0.947 1.666 -1.752) 2.596 1.099 ( 1.975 -0.942 2.371) 3.227 1.140 ( -0.525 -0.516 -0.121) 0.746 1.162 ( -0.811 0.510 -0.035) 0.959 1.179 ( -3.125 -2.064 0.305) 3.757 1.214 ( -0.974 2.224 1.761) 2.999 1.253 ( -0.395 0.783 -0.296) 0.925 1.278 ( 1.491 -1.080 -0.924) 2.059 1.295 ( -0.959 -0.280 -1.481) 1.787 1.318 ( -0.216 2.154 0.122) 2.168 1.350 ( -0.163 -1.254 0.506) 1.362 1.395 ( -2.392 -1.143 0.557) 2.709 1.412 ( -0.087 0.182 -1.083) 1.101 1.419 ( 0.851 0.140 0.464) 0.979 1.452 ( -1.129 -0.833 0.382) 1.455 1.475 ( -2.414 -0.749 -0.980) 2.711 1.499 ( -0.116 2.522 -0.193) 2.532 1.557 ( 1.042 1.627 -1.922) 2.725 1.571 ( 1.523 0.071 1.255) 1.975 1.636 ( 0.903 1.399 1.480) 2.228 1.673 ( 1.773 0.846 -0.257) 1.981 1.769 ( -0.115 0.781 -0.598) 0.991 1.781 ( 0.784 0.310 1.074) 1.365 1.809 ( 0.372 -0.453 1.056) 1.208 1.869 ( 0.930 -2.563 -0.573) 2.786 2.041 ( -1.237 0.799 -0.144) 1.480 2.067 ( -0.733 -0.423 0.164) 0.862 2.105 ( -0.377 0.513 -0.443) 0.776 2.145 ( -0.890 -0.059 -0.245) 0.925 2.224 ( 0.002 -1.299 -0.910) 1.586 2.237 ( -0.952 -1.849 -0.043) 2.080 2.254 ( -0.228 -1.180 0.276) 1.233 2.272 ( -0.237 -1.526 0.298) 1.572 2.303 ( 0.055 -0.116 0.743) 0.754 2.344 ( 0.533 -0.052 -1.154) 1.272 2.392 ( 0.980 0.689 -0.116) 1.203 2.426 ( -2.593 0.015 0.558) 2.653 2.471 ( 1.044 0.520 -0.320) 1.210 2.491 ( 0.933 -0.871 -0.204) 1.292 2.533 ( -0.892 -0.771 0.872) 1.466 2.604 ( -0.533 -1.851 -0.618) 2.023 2.636 ( 1.454 -0.069 1.506) 2.094 2.652 ( 0.658 -0.065 0.389) 0.767 2.695 ( -1.055 0.735 -0.312) 1.323 2.742 ( -1.894 -2.258 -0.700) 3.029 2.764 ( 0.333 -0.600 0.124) 0.697 2.788 ( 0.720 -0.068 -0.018) 0.724 2.848 ( 0.208 -0.501 0.613) 0.819 2.886 ( 0.318 -1.221 -0.161) 1.272 2.912 ( -0.860 0.499 -0.780) 1.263 2.921 ( -0.804 -0.160 0.307) 0.875 2.954 ( -0.787 -0.112 0.347) 0.867 2.978 ( -0.542 -1.612 0.062) 1.702 3.000 ( -1.273 2.232 -0.674) 2.656 3.014 ( -1.468 0.546 1.273) 2.018 3.036 ( -2.494 -1.533 -0.290) 2.942 3.078 ( -0.382 -0.693 -0.295) 0.845 3.237 ( 0.923 0.413 -1.045) 1.454 3.277 ( 0.227 -0.869 -0.390) 0.979 3.291 ( 0.087 0.147 -0.881) 0.897 3.311 ( -0.225 -0.198 1.066) 1.107 3.359 ( 0.300 2.470 0.467) 2.531 3.386 ( -0.610 -0.238 -0.436) 0.787 3.394 ( 0.930 -0.523 -0.667) 1.258 3.456 ( -0.713 -0.417 1.066) 1.349 3.472 ( 0.450 1.827 0.417) 1.927 3.489 ( 0.780 0.417 -0.375) 0.961 3.535 ( 1.723 1.870 0.627) 2.619 3.559 ( 1.369 0.511 -0.392) 1.513 6.385 ( 0.381 0.280 -0.018) 0.473 6.395 ( 0.355 -0.027 0.190) 0.403 6.399 ( -0.079 0.264 -0.002) 0.275 6.411 ( 0.067 0.013 -0.125) 0.143 9.738 ( 0.599 0.564 -0.289) 0.872 9.747 ( 0.332 0.170 0.009) 0.373 9.753 ( 0.102 0.709 0.419) 0.830 9.773 ( -0.081 -0.066 -0.145) 0.179 10.003 ( -0.232 -0.425 -0.828) 0.959 10.051 ( -0.249 -1.853 -0.674) 1.988 10.108 ( 1.162 0.271 0.858) 1.470 10.130 ( 0.650 -0.559 0.427) 0.958 10.167 ( 0.096 0.821 0.055) 0.829 10.190 ( -0.001 0.063 -0.130) 0.144 10.273 ( 0.724 1.774 0.469) 1.972 10.288 ( -0.146 1.041 -0.291) 1.090 ======================= Grid point 17 (12/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( -0.000 0.708 -0.000) 0.708 0.456 ( 0.000 0.947 0.000) 0.947 0.553 ( -0.000 4.081 -0.000) 4.081 0.612 ( -0.000 1.430 -0.000) 1.430 0.642 ( 0.000 1.168 0.000) 1.168 0.663 ( 0.000 0.546 0.000) 0.546 0.718 ( 0.000 2.167 0.000) 2.167 0.749 ( -0.000 2.204 0.000) 2.204 0.758 ( 0.000 1.530 -0.000) 1.530 0.768 ( 0.000 -1.662 0.000) 1.662 0.797 ( 0.000 0.244 0.000) 0.244 0.824 ( 0.000 1.372 -0.000) 1.372 0.844 ( 0.000 0.824 -0.000) 0.824 0.844 ( -0.000 0.139 0.000) 0.139 0.905 ( 0.000 1.266 -0.000) 1.266 0.922 ( -0.000 0.135 0.000) 0.135 0.947 ( 0.000 1.031 0.000) 1.031 0.981 ( 0.000 0.269 -0.000) 0.269 1.002 ( 0.000 0.541 0.000) 0.541 1.020 ( 0.000 1.083 -0.000) 1.083 1.047 ( 0.000 -0.421 0.000) 0.421 1.053 ( 0.000 -1.549 -0.000) 1.549 1.072 ( -0.000 -1.655 0.000) 1.655 1.107 ( 0.000 -0.346 0.000) 0.346 1.134 ( -0.000 0.302 0.000) 0.302 1.134 ( 0.000 0.172 -0.000) 0.172 1.143 ( -0.000 -0.594 -0.000) 0.594 1.151 ( -0.000 -1.406 0.000) 1.406 1.205 ( 0.000 0.609 0.000) 0.609 1.228 ( -0.000 -0.177 0.000) 0.177 1.275 ( 0.000 -0.746 0.000) 0.746 1.315 ( 0.000 -0.918 -0.000) 0.918 1.343 ( -0.000 0.301 0.000) 0.301 1.344 ( 0.000 -1.263 -0.000) 1.263 1.370 ( 0.000 -1.644 0.000) 1.644 1.390 ( 0.000 3.449 0.000) 3.449 1.430 ( -0.773 -1.492 -0.013) 1.680 1.430 ( 0.773 1.113 0.013) 1.355 1.463 ( 0.000 1.858 0.000) 1.858 1.489 ( -0.000 -0.485 -0.000) 0.485 1.561 ( 0.000 3.382 0.000) 3.382 1.599 ( -0.000 2.013 -0.000) 2.013 1.651 ( 0.000 1.363 -0.000) 1.363 1.696 ( -0.000 0.366 0.000) 0.366 1.761 ( 0.000 0.447 0.000) 0.447 1.800 ( 0.000 -0.277 0.000) 0.277 1.838 ( -0.000 -0.184 -0.000) 0.184 1.852 ( 0.000 -0.824 0.000) 0.824 2.029 ( 0.000 0.373 0.000) 0.373 2.057 ( 0.000 -0.544 0.000) 0.544 2.095 ( 0.000 -0.033 0.000) 0.033 2.138 ( 0.000 -0.376 0.000) 0.376 2.219 ( 0.000 -2.129 -0.000) 2.129 2.219 ( -0.000 -0.988 0.000) 0.988 2.250 ( 0.000 -1.529 0.000) 1.529 2.281 ( 0.000 -1.761 -0.000) 1.761 2.310 ( 0.000 -0.305 0.000) 0.305 2.350 ( 0.000 -0.220 -0.000) 0.220 2.387 ( -0.000 1.181 0.000) 1.181 2.408 ( 0.000 -0.684 -0.000) 0.684 2.482 ( 0.000 0.637 -0.000) 0.637 2.507 ( -0.000 1.010 0.000) 1.010 2.509 ( 0.000 -1.583 0.000) 1.583 2.596 ( -0.000 -1.283 0.000) 1.283 2.659 ( 0.000 0.157 0.000) 0.157 2.672 ( 0.000 -1.537 0.000) 1.537 2.688 ( 0.000 -0.838 0.000) 0.838 2.716 ( -0.000 -1.723 -0.000) 1.723 2.767 ( 0.000 -0.225 0.000) 0.225 2.794 ( 0.000 0.942 -0.000) 0.942 2.850 ( 0.000 -1.447 -0.000) 1.447 2.879 ( 0.000 -0.801 0.000) 0.801 2.908 ( -0.000 0.009 0.000) 0.009 2.918 ( 0.000 -0.092 -0.000) 0.092 2.952 ( 0.000 -0.071 0.000) 0.071 2.974 ( -0.000 0.438 -0.000) 0.438 2.985 ( -0.000 -2.168 -0.000) 2.168 2.994 ( 0.000 1.575 -0.000) 1.575 3.004 ( 0.000 0.164 0.000) 0.164 3.070 ( 0.000 -0.707 0.000) 0.707 3.253 ( 0.000 0.175 -0.000) 0.175 3.265 ( -0.000 0.998 0.000) 0.998 3.299 ( 0.000 -1.431 -0.000) 1.431 3.307 ( -0.000 0.136 0.000) 0.136 3.361 ( 0.000 2.450 0.000) 2.450 3.380 ( 0.000 -0.545 -0.000) 0.545 3.405 ( 0.000 -0.750 0.000) 0.750 3.447 ( -0.000 0.591 0.000) 0.591 3.482 ( -0.000 1.818 0.000) 1.818 3.495 ( 0.000 0.614 -0.000) 0.614 3.558 ( 0.000 1.914 -0.000) 1.914 3.569 ( 0.000 0.839 0.000) 0.839 6.390 ( 0.000 0.123 0.000) 0.123 6.396 ( 0.000 0.491 -0.000) 0.491 6.402 ( 0.000 -0.151 0.000) 0.151 6.411 ( -0.000 0.060 0.000) 0.060 9.747 ( 0.000 0.603 -0.000) 0.603 9.748 ( -0.000 0.433 0.000) 0.433 9.760 ( 0.000 0.533 0.000) 0.533 9.768 ( 0.000 0.072 0.000) 0.072 9.999 ( 0.000 -0.854 0.000) 0.854 10.046 ( 0.000 -2.126 0.000) 2.126 10.123 ( 0.000 0.085 0.000) 0.085 10.136 ( -0.000 -0.464 -0.000) 0.464 10.169 ( 0.000 0.817 -0.000) 0.817 10.190 ( 0.000 0.139 0.000) 0.139 10.283 ( 0.000 1.811 0.000) 1.811 10.285 ( 0.000 1.778 -0.000) 1.778 ======================= Grid point 21 (13/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 0.000 -3.697 0.000) 3.697 0.502 ( 0.000 3.697 0.000) 3.697 0.557 ( 0.000 -6.656 0.000) 6.656 0.557 ( 0.000 6.656 0.000) 6.656 0.654 ( 0.000 -0.317 0.000) 0.317 0.654 ( 0.000 0.317 0.000) 0.317 0.710 ( 0.000 -1.510 0.000) 1.510 0.710 ( 0.000 1.510 0.000) 1.510 0.731 ( 0.000 -1.074 0.000) 1.074 0.731 ( 0.000 1.074 0.000) 1.074 0.777 ( 0.000 -3.692 0.000) 3.692 0.777 ( 0.000 3.692 0.000) 3.692 0.860 ( 0.000 -2.099 0.000) 2.099 0.860 ( 0.000 2.099 0.000) 2.099 0.862 ( 0.000 -0.887 0.000) 0.887 0.862 ( 0.000 0.887 0.000) 0.887 0.890 ( 0.000 -1.663 0.000) 1.663 0.890 ( 0.000 1.663 0.000) 1.663 1.002 ( 0.000 -2.034 0.000) 2.034 1.002 ( 0.000 2.034 0.000) 2.034 1.035 ( 0.000 -1.048 0.000) 1.048 1.035 ( 0.000 1.048 0.000) 1.048 1.066 ( 0.000 -0.348 0.000) 0.348 1.066 ( 0.000 0.348 0.000) 0.348 1.119 ( 0.000 -1.584 0.000) 1.584 1.119 ( 0.000 1.584 0.000) 1.584 1.225 ( 0.000 -2.859 0.000) 2.859 1.225 ( 0.000 2.859 0.000) 2.859 1.234 ( 0.000 -3.288 0.000) 3.288 1.234 ( 0.000 3.288 0.000) 3.288 1.309 ( 0.000 -1.529 0.000) 1.529 1.309 ( 0.000 1.529 0.000) 1.529 1.340 ( 0.000 -1.384 0.000) 1.384 1.340 ( 0.000 1.384 0.000) 1.384 1.425 ( 0.000 -0.096 0.000) 0.096 1.425 ( 0.000 0.096 0.000) 0.096 1.452 ( 0.000 -3.308 0.000) 3.308 1.452 ( 0.000 3.308 0.000) 3.308 1.516 ( 0.000 -1.615 0.000) 1.615 1.516 ( 0.000 1.615 0.000) 1.615 1.561 ( 0.000 -0.327 0.000) 0.327 1.561 ( 0.000 0.327 0.000) 0.327 1.614 ( 0.000 -2.059 0.000) 2.059 1.614 ( 0.000 2.059 0.000) 2.059 1.760 ( 0.000 -0.461 0.000) 0.461 1.760 ( 0.000 0.461 0.000) 0.461 1.831 ( 0.000 -0.352 0.000) 0.352 1.831 ( 0.000 0.352 0.000) 0.352 2.093 ( 0.000 -1.024 0.000) 1.024 2.093 ( 0.000 1.024 0.000) 1.024 2.132 ( 0.000 -1.676 0.000) 1.676 2.132 ( 0.000 1.676 0.000) 1.676 2.196 ( 0.000 -2.298 0.000) 2.298 2.196 ( 0.000 2.298 0.000) 2.298 2.276 ( 0.000 -0.550 0.000) 0.550 2.276 ( 0.000 0.550 0.000) 0.550 2.318 ( 0.000 -0.616 0.000) 0.616 2.318 ( 0.000 0.616 0.000) 0.616 2.392 ( 0.000 -2.008 0.000) 2.008 2.392 ( 0.000 2.008 0.000) 2.008 2.465 ( 0.000 -1.167 0.000) 1.167 2.465 ( 0.000 1.167 0.000) 1.167 2.598 ( 0.000 -1.126 0.000) 1.126 2.598 ( 0.000 1.126 0.000) 1.126 2.660 ( 0.000 -0.858 0.000) 0.858 2.660 ( 0.000 0.858 0.000) 0.858 2.714 ( 0.000 -0.372 0.000) 0.372 2.714 ( 0.000 0.372 0.000) 0.372 2.802 ( 0.000 -1.702 0.000) 1.702 2.802 ( 0.000 1.702 0.000) 1.702 2.831 ( 0.000 -0.833 0.000) 0.833 2.831 ( 0.000 0.833 0.000) 0.833 2.980 ( 0.000 -0.856 0.000) 0.856 2.980 ( 0.000 0.856 0.000) 0.856 2.988 ( 0.000 -2.426 0.000) 2.426 2.988 ( 0.000 2.426 0.000) 2.426 3.030 ( 0.000 -0.757 0.000) 0.757 3.030 ( 0.000 0.757 0.000) 0.757 3.063 ( 0.000 -0.191 0.000) 0.191 3.063 ( 0.000 0.191 0.000) 0.191 3.268 ( 0.000 -0.670 0.000) 0.670 3.268 ( 0.000 0.670 0.000) 0.670 3.303 ( 0.000 -0.363 0.000) 0.363 3.303 ( 0.000 0.363 0.000) 0.363 3.345 ( 0.000 -2.096 0.000) 2.096 3.345 ( 0.000 2.096 0.000) 2.096 3.418 ( 0.000 -0.298 0.000) 0.298 3.418 ( 0.000 0.298 0.000) 0.298 3.484 ( 0.000 -0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.486 ( 0.000 -0.193 0.000) 0.193 3.486 ( 0.000 0.193 0.000) 0.193 6.382 ( 0.000 -0.288 0.000) 0.288 6.382 ( 0.000 0.288 0.000) 0.288 6.405 ( 0.000 -0.384 0.000) 0.384 6.405 ( 0.000 0.384 0.000) 0.384 9.743 ( 0.000 -0.462 0.000) 0.462 9.743 ( 0.000 0.462 0.000) 0.462 9.753 ( 0.000 -0.035 0.000) 0.035 9.753 ( 0.000 0.035 0.000) 0.035 10.042 ( 0.000 -0.700 0.000) 0.700 10.042 ( 0.000 0.700 0.000) 0.700 10.074 ( 0.000 -1.344 0.000) 1.344 10.074 ( 0.000 1.344 0.000) 1.344 10.179 ( 0.000 -0.699 0.000) 0.699 10.179 ( 0.000 0.699 0.000) 0.699 10.280 ( 0.000 -0.457 0.000) 0.457 10.280 ( 0.000 0.457 0.000) 0.457 ======================= Grid point 23 (14/40) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( -2.198 -3.343 0.309) 4.013 0.467 ( -2.198 3.343 0.309) 4.013 0.584 ( 1.630 -4.899 1.397) 5.348 0.584 ( 1.630 4.899 1.397) 5.348 0.637 ( -1.393 -1.022 0.078) 1.729 0.637 ( -1.393 1.022 0.078) 1.729 0.693 ( -0.473 -1.654 0.207) 1.733 0.693 ( -0.473 1.654 0.207) 1.733 0.760 ( 2.588 -2.852 -2.044) 4.360 0.760 ( 2.588 2.852 -2.044) 4.360 0.822 ( 2.825 -3.013 0.600) 4.174 0.822 ( 2.825 3.013 0.600) 4.174 0.856 ( 0.720 -0.935 -1.188) 1.674 0.856 ( 0.720 0.935 -1.188) 1.674 0.863 ( 0.491 -0.561 0.076) 0.749 0.863 ( 0.491 0.561 0.076) 0.749 0.938 ( 3.151 -1.240 -0.461) 3.417 0.938 ( 3.151 1.240 -0.461) 3.417 0.984 ( -0.327 -2.942 -0.298) 2.976 0.984 ( -0.327 2.942 -0.298) 2.976 1.040 ( -1.022 -1.912 0.931) 2.360 1.040 ( -1.022 1.912 0.931) 2.360 1.089 ( 0.850 -1.783 1.910) 2.748 1.089 ( 0.850 1.783 1.910) 2.748 1.112 ( 0.222 -1.902 -0.666) 2.027 1.112 ( 0.222 1.902 -0.666) 2.027 1.196 ( -2.481 -1.521 -0.041) 2.910 1.196 ( -2.481 1.521 -0.041) 2.910 1.244 ( 0.125 -0.454 0.188) 0.507 1.244 ( 0.125 0.454 0.188) 0.507 1.310 ( 0.577 -1.072 -0.907) 1.518 1.310 ( 0.577 1.072 -0.907) 1.518 1.337 ( -0.397 -2.545 0.979) 2.756 1.337 ( -0.397 2.545 0.979) 2.756 1.420 ( -1.707 -1.503 -0.170) 2.281 1.420 ( -1.707 1.503 -0.170) 2.281 1.442 ( 0.052 -1.845 0.473) 1.906 1.442 ( 0.052 1.845 0.473) 1.906 1.505 ( -0.435 -1.882 0.184) 1.940 1.505 ( -0.435 1.882 0.184) 1.940 1.554 ( -0.001 -0.542 -1.027) 1.161 1.554 ( -0.001 0.542 -1.027) 1.161 1.640 ( 1.728 -1.805 0.449) 2.539 1.640 ( 1.728 1.805 0.449) 2.539 1.769 ( 1.202 -1.893 0.021) 2.242 1.769 ( 1.202 1.893 0.021) 2.242 1.815 ( -1.156 -0.035 -0.647) 1.325 1.815 ( -1.156 0.035 -0.647) 1.325 2.078 ( -1.018 -0.391 -0.566) 1.229 2.078 ( -1.018 0.391 -0.566) 1.229 2.138 ( -0.021 -1.844 0.462) 1.902 2.138 ( -0.021 1.844 0.462) 1.902 2.211 ( 0.791 -1.435 0.294) 1.665 2.211 ( 0.791 1.435 0.294) 1.665 2.265 ( -1.056 -0.786 -0.151) 1.325 2.265 ( -1.056 0.786 -0.151) 1.325 2.318 ( 0.007 -0.880 0.202) 0.903 2.318 ( 0.007 0.880 0.202) 0.903 2.407 ( 1.422 -1.901 -0.087) 2.376 2.407 ( 1.422 1.901 -0.087) 2.376 2.460 ( -0.107 -0.927 -0.127) 0.941 2.460 ( -0.107 0.927 -0.127) 0.941 2.572 ( -1.778 -1.627 0.687) 2.507 2.572 ( -1.778 1.627 0.687) 2.507 2.648 ( -1.043 -0.448 -0.220) 1.156 2.648 ( -1.043 0.448 -0.220) 1.156 2.734 ( 1.598 -0.932 -0.447) 1.903 2.734 ( 1.598 0.932 -0.447) 1.903 2.777 ( -2.258 -1.341 -0.272) 2.640 2.777 ( -2.258 1.341 -0.272) 2.640 2.842 ( 1.034 -1.159 0.175) 1.563 2.842 ( 1.034 1.159 0.175) 1.563 2.957 ( -1.264 -0.884 -0.327) 1.576 2.957 ( -1.264 0.884 -0.327) 1.576 2.977 ( -2.155 -0.657 0.541) 2.317 2.977 ( -2.155 0.657 0.541) 2.317 3.034 ( 0.086 -0.150 0.873) 0.890 3.034 ( 0.086 0.150 0.873) 0.890 3.060 ( -0.011 -1.128 -0.763) 1.362 3.060 ( -0.011 1.128 -0.763) 1.362 3.256 ( -0.733 -0.772 -0.913) 1.402 3.256 ( -0.733 0.772 -0.913) 1.402 3.295 ( -0.174 -0.775 0.329) 0.860 3.295 ( -0.174 0.775 0.329) 0.860 3.374 ( 1.959 -1.548 -0.185) 2.504 3.374 ( 1.959 1.548 -0.185) 2.504 3.417 ( -0.472 -1.492 0.484) 1.638 3.417 ( -0.472 1.492 0.484) 1.638 3.481 ( 0.541 -0.330 -0.204) 0.665 3.481 ( 0.541 0.330 -0.204) 0.665 3.516 ( 2.063 -0.844 0.325) 2.253 3.516 ( 2.063 0.844 0.325) 2.253 6.384 ( 0.236 -0.257 0.097) 0.362 6.384 ( 0.236 0.257 0.097) 0.362 6.406 ( 0.103 -0.322 -0.108) 0.355 6.406 ( 0.103 0.322 -0.108) 0.355 9.741 ( 0.091 -0.416 -0.411) 0.592 9.741 ( 0.091 0.416 -0.411) 0.592 9.759 ( 0.408 -0.576 0.433) 0.828 9.759 ( 0.408 0.576 0.433) 0.828 10.033 ( -0.676 -1.195 -0.597) 1.497 10.033 ( -0.676 1.195 -0.597) 1.497 10.091 ( 1.292 -0.973 0.610) 1.729 10.091 ( 1.292 0.973 0.610) 1.729 10.182 ( 0.168 -0.698 0.032) 0.718 10.182 ( 0.168 0.698 0.032) 0.718 10.283 ( 0.371 -0.665 -0.096) 0.767 10.283 ( 0.371 0.665 -0.096) 0.767 ======================= Grid point 25 (15/40) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 0.519 -1.405 0.133) 1.504 0.452 ( 0.519 1.405 0.133) 1.504 0.618 ( 0.955 -3.457 1.444) 3.866 0.618 ( 0.955 3.457 1.444) 3.866 0.631 ( 1.114 -1.964 -1.071) 2.499 0.631 ( 1.114 1.964 -1.071) 2.499 0.704 ( 1.546 -1.262 0.046) 1.996 0.704 ( 1.546 1.262 0.046) 1.996 0.798 ( 1.277 -2.253 -1.589) 3.038 0.798 ( 1.277 2.253 -1.589) 3.038 0.821 ( -0.560 -0.705 -0.519) 1.039 0.821 ( -0.560 0.705 -0.519) 1.039 0.857 ( -0.866 -1.112 0.161) 1.419 0.857 ( -0.866 1.112 0.161) 1.419 0.913 ( 1.337 -0.943 1.967) 2.558 0.913 ( 1.337 0.943 1.967) 2.558 0.968 ( 0.943 -0.299 -1.161) 1.525 0.968 ( 0.943 0.299 -1.161) 1.525 1.002 ( 0.183 -2.539 -0.428) 2.582 1.002 ( 0.183 2.539 -0.428) 2.582 1.026 ( 1.352 -1.024 -0.704) 1.836 1.026 ( 1.352 1.024 -0.704) 1.836 1.085 ( -0.768 -0.476 1.632) 1.865 1.085 ( -0.768 0.476 1.632) 1.865 1.130 ( 0.079 -0.892 -0.576) 1.065 1.130 ( 0.079 0.892 -0.576) 1.065 1.144 ( -1.807 -0.749 0.472) 2.012 1.144 ( -1.807 0.749 0.472) 2.012 1.257 ( 1.356 -1.406 -0.749) 2.092 1.257 ( 1.356 1.406 -0.749) 2.092 1.279 ( -2.870 -1.351 0.428) 3.201 1.279 ( -2.870 1.351 0.428) 3.201 1.342 ( -0.321 -0.928 0.154) 0.994 1.342 ( -0.321 0.928 0.154) 0.994 1.384 ( -1.539 -2.883 -0.124) 3.270 1.384 ( -1.539 2.883 -0.124) 3.270 1.437 ( 0.435 -0.937 0.316) 1.080 1.437 ( 0.435 0.937 0.316) 1.080 1.506 ( -0.880 -1.947 -0.466) 2.187 1.506 ( -0.880 1.947 -0.466) 2.187 1.586 ( 3.933 -0.185 -0.513) 3.970 1.586 ( 3.933 0.185 -0.513) 3.970 1.665 ( 0.280 -1.682 0.756) 1.865 1.665 ( 0.280 1.682 0.756) 1.865 1.790 ( -0.320 -0.641 -0.598) 0.933 1.790 ( -0.320 0.641 -0.598) 0.933 1.810 ( 1.643 -1.793 0.834) 2.570 1.810 ( 1.643 1.793 0.834) 2.570 2.055 ( -1.134 -0.825 -0.015) 1.403 2.055 ( -1.134 0.825 -0.015) 1.403 2.127 ( -0.972 -1.424 -0.170) 1.732 2.127 ( -0.972 1.424 -0.170) 1.732 2.214 ( -0.631 -0.502 -0.523) 0.961 2.214 ( -0.631 0.502 -0.523) 0.961 2.246 ( -0.335 -0.633 0.515) 0.882 2.246 ( -0.335 0.633 0.515) 0.882 2.321 ( 0.136 -1.606 -0.029) 1.612 2.321 ( 0.136 1.606 -0.029) 1.612 2.415 ( -0.566 -1.316 0.021) 1.433 2.415 ( -0.566 1.316 0.021) 1.433 2.475 ( 1.092 -0.416 -0.226) 1.190 2.475 ( 1.092 0.416 -0.226) 1.190 2.554 ( -0.539 -2.384 0.542) 2.504 2.554 ( -0.539 2.384 0.542) 2.504 2.644 ( 0.845 -0.603 0.811) 1.318 2.644 ( 0.845 0.603 0.811) 1.318 2.710 ( -2.241 -0.837 -1.149) 2.654 2.710 ( -2.241 0.837 -1.149) 2.654 2.776 ( 1.088 -1.032 0.644) 1.632 2.776 ( 1.088 1.032 0.644) 1.632 2.854 ( -0.209 -1.292 -0.302) 1.343 2.854 ( -0.209 1.292 -0.302) 1.343 2.937 ( -0.627 -0.710 -0.011) 0.947 2.937 ( -0.627 0.710 -0.011) 0.947 2.942 ( -0.775 -0.305 0.249) 0.870 2.942 ( -0.775 0.305 0.249) 0.870 3.016 ( -1.792 -0.656 0.346) 1.939 3.016 ( -1.792 0.656 0.346) 1.939 3.053 ( -0.654 -1.925 -0.488) 2.091 3.053 ( -0.654 1.925 -0.488) 2.091 3.252 ( 0.795 -1.097 -1.149) 1.777 3.252 ( 0.795 1.097 -1.149) 1.777 3.295 ( -0.148 -0.700 0.415) 0.827 3.295 ( -0.148 0.700 0.415) 0.827 3.384 ( -0.350 -0.304 -0.386) 0.603 3.384 ( -0.350 0.304 -0.386) 0.603 3.425 ( 0.518 -2.572 0.689) 2.712 3.425 ( 0.518 2.572 0.689) 2.712 3.493 ( 0.685 -0.233 0.076) 0.727 3.493 ( 0.685 0.233 0.076) 0.727 3.560 ( 1.787 -0.525 0.077) 1.864 3.560 ( 1.787 0.525 0.077) 1.864 6.391 ( 0.316 -0.307 0.154) 0.466 6.391 ( 0.316 0.307 0.154) 0.466 6.407 ( 0.043 -0.376 -0.134) 0.401 6.407 ( 0.043 0.376 -0.134) 0.401 9.746 ( 0.477 -0.268 -0.118) 0.560 9.746 ( 0.477 0.268 -0.118) 0.560 9.767 ( 0.128 -0.558 0.153) 0.592 9.767 ( 0.128 0.558 0.153) 0.592 10.015 ( -0.549 -1.427 -0.879) 1.763 10.015 ( -0.549 1.427 -0.879) 1.763 10.118 ( 0.859 -0.604 0.599) 1.209 10.118 ( 0.859 0.604 0.599) 1.209 10.184 ( 0.066 -0.637 0.012) 0.640 10.184 ( 0.066 0.637 0.012) 0.640 10.294 ( 0.657 -0.369 0.182) 0.776 10.294 ( 0.657 0.369 0.182) 0.776 ======================= Grid point 27 (16/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.000 -0.512 0.000) 0.512 0.464 ( 0.000 0.512 0.000) 0.512 0.630 ( 0.000 -2.421 0.000) 2.421 0.630 ( 0.000 2.421 -0.000) 2.421 0.647 ( 0.000 -2.359 0.000) 2.359 0.647 ( 0.000 2.359 0.000) 2.359 0.734 ( 0.000 -0.413 0.000) 0.413 0.734 ( 0.000 0.413 0.000) 0.413 0.792 ( 0.000 -0.102 0.000) 0.102 0.792 ( 0.000 0.102 0.000) 0.102 0.819 ( 0.000 -1.760 0.000) 1.760 0.819 ( 0.000 1.760 0.000) 1.760 0.843 ( 0.000 -0.334 0.000) 0.334 0.843 ( 0.000 0.334 0.000) 0.334 0.920 ( 0.000 -0.621 0.000) 0.621 0.920 ( 0.000 0.621 0.000) 0.621 0.972 ( 0.000 -1.398 0.000) 1.398 0.972 ( 0.000 1.398 0.000) 1.398 1.009 ( 0.000 -1.123 0.000) 1.123 1.009 ( 0.000 1.123 0.000) 1.123 1.046 ( 0.000 -0.099 0.000) 0.099 1.046 ( 0.000 0.099 0.000) 0.099 1.083 ( 0.000 -3.188 0.000) 3.188 1.083 ( 0.000 3.188 0.000) 3.188 1.102 ( 0.000 -0.261 0.000) 0.261 1.102 ( 0.000 0.261 0.000) 0.261 1.159 ( 0.000 -0.516 -0.000) 0.516 1.159 ( 0.000 0.516 0.000) 0.516 1.223 ( 0.000 -0.277 0.000) 0.277 1.223 ( 0.000 0.277 0.000) 0.277 1.279 ( 0.000 -1.774 0.000) 1.774 1.279 ( 0.000 1.774 0.000) 1.774 1.346 ( 0.000 -0.317 0.000) 0.317 1.346 ( 0.000 0.317 0.000) 0.317 1.359 ( 0.000 -2.068 0.000) 2.068 1.359 ( 0.000 2.068 0.000) 2.068 1.456 ( -0.000 -0.405 0.000) 0.405 1.456 ( -0.000 0.405 0.000) 0.405 1.483 ( 0.000 -0.052 0.000) 0.052 1.483 ( 0.000 0.052 0.000) 0.052 1.647 ( 0.000 -2.004 -0.000) 2.004 1.647 ( 0.000 2.004 -0.000) 2.004 1.659 ( 0.000 -4.306 0.000) 4.306 1.659 ( 0.000 4.306 0.000) 4.306 1.784 ( 0.000 -1.555 -0.000) 1.555 1.784 ( 0.000 1.555 -0.000) 1.555 1.833 ( 0.000 -0.391 0.000) 0.391 1.833 ( 0.000 0.391 0.000) 0.391 2.041 ( 0.000 -0.911 0.000) 0.911 2.041 ( 0.000 0.911 0.000) 0.911 2.114 ( 0.000 -1.630 0.000) 1.630 2.114 ( 0.000 1.630 0.000) 1.630 2.200 ( 0.000 -0.412 0.000) 0.412 2.200 ( 0.000 0.412 0.000) 0.412 2.249 ( 0.000 -1.143 0.000) 1.143 2.249 ( 0.000 1.143 0.000) 1.143 2.322 ( 0.000 -1.559 0.000) 1.559 2.322 ( 0.000 1.559 0.000) 1.559 2.406 ( 0.000 -0.452 0.000) 0.452 2.406 ( 0.000 0.452 0.000) 0.452 2.485 ( 0.000 -0.398 0.000) 0.398 2.485 ( 0.000 0.398 0.000) 0.398 2.548 ( 0.000 -2.752 0.000) 2.752 2.548 ( 0.000 2.752 0.000) 2.752 2.660 ( 0.000 -0.100 0.000) 0.100 2.660 ( 0.000 0.100 0.000) 0.100 2.687 ( 0.000 -0.681 0.000) 0.681 2.687 ( 0.000 0.681 0.000) 0.681 2.791 ( 0.000 -1.612 0.000) 1.612 2.791 ( 0.000 1.612 0.000) 1.612 2.844 ( 0.000 -1.659 0.000) 1.659 2.844 ( 0.000 1.659 0.000) 1.659 2.932 ( 0.000 -1.006 0.000) 1.006 2.932 ( 0.000 1.006 0.000) 1.006 2.942 ( 0.000 -1.460 -0.000) 1.460 2.942 ( 0.000 1.460 0.000) 1.460 2.992 ( 0.000 -0.946 0.000) 0.946 2.992 ( 0.000 0.946 0.000) 0.946 3.040 ( 0.000 -2.120 0.000) 2.120 3.040 ( 0.000 2.120 0.000) 2.120 3.261 ( 0.000 -0.878 0.000) 0.878 3.261 ( 0.000 0.878 0.000) 0.878 3.293 ( 0.000 -0.759 0.000) 0.759 3.293 ( -0.000 0.759 0.000) 0.759 3.378 ( 0.000 -0.374 -0.000) 0.374 3.378 ( 0.000 0.374 0.000) 0.374 3.431 ( 0.000 -2.095 0.000) 2.095 3.431 ( 0.000 2.095 0.000) 2.095 3.502 ( 0.000 -0.156 0.000) 0.156 3.502 ( 0.000 0.156 0.000) 0.156 3.578 ( 0.000 -0.097 0.000) 0.097 3.578 ( 0.000 0.097 -0.000) 0.097 6.395 ( 0.000 -0.338 0.000) 0.338 6.395 ( 0.000 0.338 0.000) 0.338 6.407 ( 0.000 -0.417 0.000) 0.417 6.407 ( 0.000 0.417 0.000) 0.417 9.753 ( 0.000 -0.027 0.000) 0.027 9.753 ( -0.000 0.027 0.000) 0.027 9.767 ( 0.000 -0.167 0.000) 0.167 9.767 ( 0.000 0.167 0.000) 0.167 10.007 ( 0.000 -1.443 0.000) 1.443 10.007 ( 0.000 1.443 0.000) 1.443 10.128 ( 0.000 -0.343 0.000) 0.343 10.128 ( 0.000 0.343 0.000) 0.343 10.185 ( 0.000 -0.609 0.000) 0.609 10.185 ( 0.000 0.609 -0.000) 0.609 10.303 ( 0.000 -0.073 -0.000) 0.073 10.303 ( 0.000 0.073 0.000) 0.073 ======================= Grid point 49 (17/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.244 ( -4.346 0.000 10.106) 11.000 0.246 ( 1.166 0.000 10.209) 10.276 0.425 ( 5.631 0.000 17.333) 18.225 0.441 ( 3.755 0.000 -6.990) 7.935 0.449 ( 0.405 0.000 -6.833) 6.845 0.646 ( 0.262 0.000 2.410) 2.424 0.677 ( -2.721 0.000 1.070) 2.923 0.715 ( -2.811 0.000 -3.298) 4.334 0.730 ( 0.643 0.000 -2.992) 3.061 0.763 ( 0.084 0.000 -0.891) 0.895 0.778 ( 0.428 0.000 0.353) 0.554 0.789 ( -1.225 0.000 -0.519) 1.330 0.842 ( -0.127 0.000 -0.638) 0.651 0.846 ( -0.002 0.000 -1.288) 1.288 0.887 ( -0.359 0.000 0.547) 0.655 0.894 ( 2.749 0.000 0.212) 2.757 0.917 ( -0.851 0.000 2.531) 2.670 0.935 ( -1.859 0.000 -0.853) 2.046 0.946 ( 0.004 0.000 -1.164) 1.164 0.966 ( -0.739 0.000 2.662) 2.762 1.004 ( 3.405 0.000 -0.236) 3.413 1.031 ( -2.280 0.000 0.268) 2.296 1.032 ( -1.170 0.000 -4.689) 4.833 1.069 ( 0.087 0.000 -6.092) 6.093 1.120 ( 5.054 0.000 0.447) 5.074 1.120 ( -2.453 0.000 0.506) 2.505 1.190 ( 0.051 0.000 -0.127) 0.136 1.207 ( -3.355 0.000 -0.886) 3.470 1.212 ( 0.413 0.000 0.768) 0.872 1.215 ( 0.766 0.000 -0.376) 0.854 1.218 ( -4.326 0.000 1.156) 4.478 1.266 ( 4.015 0.000 -2.775) 4.881 1.295 ( 1.644 0.000 3.031) 3.448 1.357 ( 0.008 0.000 -0.275) 0.275 1.377 ( 2.329 0.000 -0.500) 2.382 1.418 ( -2.775 0.000 -1.906) 3.367 1.438 ( 0.274 0.000 1.429) 1.455 1.442 ( 0.733 0.000 1.894) 2.031 1.535 ( -1.297 0.000 2.913) 3.189 1.552 ( -0.805 0.000 3.696) 3.783 1.594 ( 0.949 0.000 -1.498) 1.773 1.628 ( 0.759 0.000 -1.747) 1.905 1.680 ( 0.410 0.000 0.316) 0.518 1.685 ( 0.211 0.000 -0.012) 0.211 1.760 ( 1.123 0.000 1.265) 1.691 1.800 ( -1.101 0.000 -2.046) 2.324 1.812 ( -0.720 0.000 1.508) 1.671 1.853 ( -0.004 0.000 -1.333) 1.333 2.082 ( 0.450 0.000 -0.108) 0.463 2.088 ( -0.528 0.000 -0.618) 0.813 2.123 ( -1.252 0.000 -0.229) 1.272 2.131 ( 3.863 0.000 -0.441) 3.888 2.236 ( 0.318 0.000 0.002) 0.318 2.242 ( -3.589 0.000 -0.344) 3.605 2.271 ( 0.028 0.000 0.306) 0.308 2.283 ( 0.454 0.000 -0.724) 0.855 2.309 ( 1.519 0.000 0.680) 1.665 2.326 ( -1.134 0.000 -0.798) 1.386 2.454 ( 1.308 0.000 2.624) 2.932 2.482 ( -0.983 0.000 -0.004) 0.983 2.489 ( -8.927 0.000 1.672) 9.083 2.530 ( 1.953 0.000 -1.963) 2.769 2.551 ( 2.508 0.000 -0.116) 2.511 2.579 ( -1.743 0.000 -2.404) 2.970 2.628 ( 1.032 0.000 0.674) 1.232 2.644 ( -0.272 0.000 -0.778) 0.824 2.720 ( -2.391 0.000 2.029) 3.136 2.740 ( 0.952 0.000 0.141) 0.962 2.770 ( -0.324 0.000 0.935) 0.990 2.802 ( 0.933 0.000 -1.674) 1.916 2.850 ( 1.076 0.000 -0.747) 1.310 2.854 ( 0.983 0.000 -1.013) 1.411 2.934 ( 0.967 0.000 1.083) 1.452 2.953 ( -0.760 0.000 -0.417) 0.867 2.987 ( 0.148 0.000 0.936) 0.947 2.998 ( 0.849 0.000 -0.225) 0.878 3.075 ( 2.309 0.000 0.541) 2.371 3.090 ( -1.046 0.000 -0.870) 1.360 3.134 ( -1.385 0.000 1.171) 1.814 3.168 ( 1.542 0.000 -1.750) 2.333 3.203 ( 0.961 0.000 2.794) 2.954 3.250 ( -0.988 0.000 2.346) 2.546 3.263 ( 0.172 0.000 -2.182) 2.188 3.299 ( -1.554 0.000 -1.124) 1.918 3.313 ( 0.287 0.000 0.919) 0.963 3.314 ( 1.244 0.000 0.744) 1.449 3.336 ( -2.009 0.000 -0.374) 2.044 3.367 ( 1.519 0.000 -2.483) 2.910 3.480 ( -2.639 0.000 1.261) 2.924 3.484 ( -0.116 0.000 0.836) 0.844 3.498 ( 3.144 0.000 -0.099) 3.146 3.512 ( 0.814 0.000 -1.204) 1.453 6.370 ( 0.073 0.000 0.118) 0.139 6.376 ( -0.234 0.000 -0.351) 0.422 6.396 ( 0.485 0.000 0.600) 0.771 6.408 ( -0.334 0.000 -0.366) 0.496 9.725 ( 0.025 0.000 0.132) 0.134 9.726 ( 0.155 0.000 0.096) 0.182 9.807 ( -0.474 0.000 1.455) 1.530 9.842 ( 1.039 0.000 -1.383) 1.730 10.010 ( 2.341 0.000 2.118) 3.157 10.047 ( 0.262 0.000 1.229) 1.257 10.062 ( -0.440 0.000 -2.161) 2.206 10.075 ( 0.170 0.000 -1.129) 1.142 10.156 ( 0.483 0.000 0.375) 0.612 10.172 ( -0.520 0.000 -0.859) 1.004 10.202 ( 0.912 0.000 1.652) 1.887 10.239 ( -3.489 0.000 -1.439) 3.774 ======================= Grid point 50 (18/40) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( 5.268 0.000 5.013) 7.272 0.355 ( 4.894 0.000 7.200) 8.706 0.423 ( 1.421 0.000 -6.068) 6.233 0.467 ( 1.638 0.000 -9.672) 9.810 0.614 ( -0.576 0.000 -0.493) 0.758 0.657 ( -0.815 0.000 3.582) 3.674 0.676 ( 4.910 0.000 5.090) 7.073 0.698 ( -0.663 0.000 -1.522) 1.660 0.713 ( 0.535 0.000 -2.082) 2.150 0.763 ( 1.268 0.000 3.692) 3.903 0.799 ( -0.200 0.000 0.449) 0.492 0.808 ( 2.797 0.000 -0.519) 2.845 0.832 ( 2.393 0.000 -1.207) 2.680 0.845 ( -1.854 0.000 0.158) 1.861 0.853 ( -0.287 0.000 -0.666) 0.725 0.896 ( -0.572 0.000 -1.463) 1.571 0.906 ( -1.093 0.000 2.173) 2.433 0.916 ( -0.929 0.000 -0.832) 1.247 0.925 ( 0.678 0.000 2.198) 2.300 0.967 ( -4.060 0.000 0.440) 4.083 0.981 ( 1.237 0.000 -1.789) 2.175 1.012 ( -0.567 0.000 -1.135) 1.269 1.041 ( -1.047 0.000 0.836) 1.340 1.055 ( -0.186 0.000 1.455) 1.467 1.083 ( 2.520 0.000 -3.934) 4.672 1.137 ( -2.833 0.000 -1.769) 3.340 1.175 ( 0.400 0.000 0.285) 0.491 1.194 ( -0.225 0.000 0.422) 0.478 1.227 ( 0.674 0.000 -0.588) 0.894 1.230 ( 1.036 0.000 0.712) 1.257 1.263 ( 5.346 0.000 1.385) 5.523 1.294 ( -0.241 0.000 -2.065) 2.079 1.309 ( -0.389 0.000 1.883) 1.923 1.356 ( 1.177 0.000 -1.411) 1.837 1.361 ( -1.605 0.000 -2.685) 3.128 1.436 ( 1.145 0.000 1.800) 2.133 1.438 ( -0.805 0.000 0.024) 0.806 1.458 ( 0.107 0.000 -0.753) 0.761 1.508 ( -2.499 0.000 1.311) 2.822 1.557 ( 0.195 0.000 1.850) 1.861 1.586 ( -1.098 0.000 0.420) 1.176 1.619 ( -0.332 0.000 -1.547) 1.582 1.651 ( -2.991 0.000 0.833) 3.104 1.676 ( -0.674 0.000 -1.202) 1.378 1.775 ( -0.143 0.000 0.916) 0.928 1.779 ( 0.535 0.000 -1.327) 1.431 1.840 ( 1.701 0.000 1.282) 2.130 1.843 ( -0.605 0.000 -0.520) 0.798 2.058 ( -1.437 0.000 -0.022) 1.438 2.078 ( -0.946 0.000 0.235) 0.974 2.108 ( -0.262 0.000 -1.013) 1.046 2.124 ( -1.501 0.000 0.677) 1.647 2.238 ( 1.362 0.000 -0.219) 1.380 2.261 ( 1.224 0.000 0.955) 1.552 2.287 ( 1.330 0.000 -0.058) 1.331 2.299 ( -0.326 0.000 -0.838) 0.899 2.308 ( 2.085 0.000 -0.364) 2.116 2.329 ( 0.029 0.000 0.106) 0.110 2.372 ( -2.532 0.000 1.634) 3.014 2.428 ( -2.976 0.000 1.037) 3.152 2.487 ( -0.907 0.000 0.796) 1.206 2.523 ( -1.274 0.000 -1.102) 1.685 2.586 ( 1.167 0.000 0.718) 1.371 2.597 ( 1.258 0.000 -0.444) 1.334 2.636 ( 0.501 0.000 0.538) 0.735 2.653 ( 0.990 0.000 0.210) 1.012 2.700 ( -0.198 0.000 1.497) 1.510 2.783 ( 0.826 0.000 1.036) 1.325 2.785 ( 2.041 0.000 1.713) 2.665 2.821 ( 1.527 0.000 -1.228) 1.959 2.860 ( 0.074 0.000 -4.256) 4.257 2.878 ( 1.497 0.000 -0.241) 1.517 2.935 ( -0.314 0.000 -1.212) 1.252 2.938 ( -1.261 0.000 0.986) 1.601 2.983 ( -1.987 0.000 -1.343) 2.398 2.987 ( 0.148 0.000 -0.484) 0.506 3.022 ( -3.991 0.000 -0.124) 3.993 3.072 ( -2.096 0.000 -0.311) 2.119 3.136 ( 0.595 0.000 1.198) 1.337 3.155 ( -1.521 0.000 -0.631) 1.647 3.203 ( -0.876 0.000 0.670) 1.103 3.246 ( -0.179 0.000 -2.451) 2.457 3.274 ( -1.609 0.000 1.450) 2.166 3.281 ( 1.046 0.000 2.220) 2.454 3.311 ( -0.495 0.000 -0.358) 0.611 3.353 ( 2.190 0.000 0.710) 2.302 3.356 ( 2.617 0.000 -0.401) 2.647 3.403 ( 2.207 0.000 -0.793) 2.345 3.445 ( -0.621 0.000 -0.560) 0.837 3.479 ( 0.347 0.000 -0.286) 0.450 3.510 ( -0.562 0.000 -0.177) 0.589 3.548 ( 0.850 0.000 -0.082) 0.854 6.374 ( 0.230 0.000 -0.125) 0.262 6.377 ( 0.509 0.000 0.243) 0.564 6.399 ( -0.280 0.000 -0.594) 0.656 6.407 ( 0.240 0.000 0.478) 0.535 9.726 ( -0.025 0.000 -0.265) 0.266 9.728 ( 0.073 0.000 0.018) 0.075 9.776 ( -2.850 0.000 1.812) 3.377 9.777 ( -1.882 0.000 -0.496) 1.947 10.063 ( 0.962 0.000 1.087) 1.451 10.069 ( 0.917 0.000 -0.898) 1.283 10.082 ( 1.641 0.000 -1.729) 2.384 10.114 ( 3.512 0.000 -2.651) 4.400 10.158 ( -0.395 0.000 -0.740) 0.838 10.171 ( 0.679 0.000 0.550) 0.874 10.192 ( -0.997 0.000 0.071) 1.000 10.231 ( 0.395 0.000 2.762) 2.790 ======================= Grid point 51 (19/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 5.783 0.000 -2.448) 6.280 0.454 ( 5.268 0.000 -0.771) 5.325 0.481 ( 5.068 0.000 -4.798) 6.979 0.498 ( 5.345 0.000 3.743) 6.526 0.612 ( -2.019 0.000 3.327) 3.892 0.615 ( -2.967 0.000 2.572) 3.927 0.635 ( -2.629 0.000 -2.056) 3.338 0.693 ( -0.605 0.000 1.616) 1.725 0.748 ( 1.814 0.000 0.107) 1.818 0.770 ( -0.623 0.000 -0.077) 0.627 0.795 ( -2.369 0.000 1.385) 2.744 0.811 ( -0.670 0.000 0.798) 1.042 0.817 ( -1.326 0.000 -0.102) 1.330 0.833 ( -4.166 0.000 -0.610) 4.210 0.861 ( 1.050 0.000 -3.619) 3.768 0.881 ( -0.355 0.000 -1.311) 1.358 0.916 ( 0.202 0.000 3.551) 3.557 0.929 ( 3.347 0.000 -0.747) 3.429 0.944 ( 2.118 0.000 -0.836) 2.277 0.973 ( -0.362 0.000 -0.275) 0.455 1.007 ( 0.750 0.000 -1.277) 1.481 1.013 ( 1.288 0.000 -1.173) 1.742 1.053 ( -3.104 0.000 -1.544) 3.467 1.069 ( 4.722 0.000 3.710) 6.005 1.121 ( 3.610 0.000 3.856) 5.282 1.128 ( 3.105 0.000 -3.097) 4.385 1.187 ( 0.210 0.000 0.130) 0.247 1.188 ( 0.063 0.000 1.090) 1.092 1.225 ( -1.275 0.000 0.044) 1.275 1.244 ( 0.080 0.000 1.688) 1.690 1.283 ( -0.750 0.000 -3.876) 3.948 1.293 ( 1.181 0.000 -0.683) 1.364 1.305 ( -1.419 0.000 2.029) 2.476 1.334 ( -2.275 0.000 -0.018) 2.275 1.393 ( 2.319 0.000 -0.143) 2.323 1.403 ( -2.877 0.000 -0.449) 2.912 1.445 ( 0.925 0.000 -1.939) 2.149 1.456 ( 0.152 0.000 1.874) 1.881 1.467 ( -0.745 0.000 -0.226) 0.779 1.551 ( -0.227 0.000 -0.774) 0.807 1.576 ( -1.452 0.000 0.622) 1.580 1.608 ( -1.477 0.000 2.373) 2.795 1.615 ( 0.381 0.000 -1.334) 1.388 1.649 ( -1.374 0.000 -1.320) 1.905 1.784 ( 0.924 0.000 -0.124) 0.932 1.794 ( 0.746 0.000 -0.128) 0.757 1.827 ( -0.906 0.000 0.399) 0.990 1.846 ( -1.154 0.000 -0.779) 1.393 2.040 ( -0.995 0.000 1.522) 1.819 2.061 ( -0.385 0.000 -0.846) 0.930 2.097 ( -0.216 0.000 -0.637) 0.673 2.117 ( -0.089 0.000 0.479) 0.487 2.241 ( -0.103 0.000 0.009) 0.104 2.273 ( 0.276 0.000 -0.131) 0.306 2.301 ( -0.019 0.000 0.407) 0.407 2.313 ( -0.840 0.000 -0.181) 0.859 2.325 ( 1.033 0.000 0.013) 1.033 2.342 ( 0.914 0.000 -0.428) 1.009 2.372 ( 1.664 0.000 0.780) 1.838 2.398 ( 0.283 0.000 0.463) 0.543 2.465 ( -1.364 0.000 1.121) 1.766 2.501 ( -0.532 0.000 -1.245) 1.354 2.582 ( -1.566 0.000 0.158) 1.574 2.622 ( 1.331 0.000 0.157) 1.340 2.660 ( 0.491 0.000 1.576) 1.651 2.672 ( 1.826 0.000 -0.515) 1.897 2.717 ( 0.631 0.000 1.620) 1.739 2.783 ( -2.374 0.000 -1.173) 2.648 2.803 ( 0.337 0.000 1.524) 1.560 2.838 ( 0.448 0.000 -0.906) 1.010 2.853 ( 0.892 0.000 -1.429) 1.685 2.895 ( 0.509 0.000 -1.971) 2.036 2.910 ( -0.661 0.000 -0.791) 1.030 2.923 ( -1.831 0.000 -0.460) 1.888 2.937 ( 0.658 0.000 -2.995) 3.066 2.954 ( -2.326 0.000 0.162) 2.332 2.999 ( 0.558 0.000 1.601) 1.696 3.037 ( -1.254 0.000 1.614) 2.044 3.114 ( -2.955 0.000 1.093) 3.151 3.116 ( -2.537 0.000 0.471) 2.580 3.225 ( 2.142 0.000 -0.401) 2.179 3.230 ( -0.533 0.000 -0.776) 0.941 3.246 ( -1.395 0.000 1.747) 2.236 3.286 ( -0.679 0.000 -0.037) 0.680 3.314 ( 0.623 0.000 0.589) 0.857 3.395 ( 1.247 0.000 0.125) 1.254 3.400 ( 1.591 0.000 0.734) 1.752 3.412 ( -0.387 0.000 -0.214) 0.443 3.454 ( 1.297 0.000 -1.701) 2.139 3.495 ( -1.123 0.000 1.272) 1.697 3.496 ( 1.698 0.000 -1.712) 2.411 3.538 ( -1.605 0.000 0.278) 1.629 6.382 ( 0.472 0.000 0.020) 0.473 6.389 ( 0.486 0.000 0.200) 0.526 6.393 ( -0.010 0.000 -0.454) 0.454 6.408 ( -0.272 0.000 0.196) 0.335 9.721 ( -0.056 0.000 -0.332) 0.337 9.730 ( 0.132 0.000 -0.154) 0.202 9.757 ( 0.071 0.000 -0.439) 0.444 9.760 ( -0.365 0.000 1.442) 1.488 10.077 ( 0.761 0.000 -1.302) 1.508 10.098 ( 1.967 0.000 1.106) 2.257 10.115 ( 1.599 0.000 -0.090) 1.602 10.124 ( -0.634 0.000 -2.038) 2.135 10.153 ( 0.161 0.000 -0.318) 0.356 10.183 ( 0.227 0.000 0.121) 0.257 10.187 ( -0.067 0.000 0.367) 0.373 10.230 ( -1.547 0.000 1.470) 2.134 ======================= Grid point 52 (20/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 0.072 0.000 -0.801) 0.804 0.487 ( -3.086 0.000 -1.795) 3.570 0.512 ( -4.807 0.000 2.393) 5.370 0.555 ( 1.762 0.000 -0.077) 1.763 0.634 ( 3.676 0.000 4.198) 5.580 0.662 ( 6.075 0.000 0.548) 6.100 0.682 ( 5.557 0.000 2.783) 6.215 0.687 ( -1.791 0.000 -0.480) 1.854 0.721 ( -2.280 0.000 -0.110) 2.283 0.728 ( -2.267 0.000 -1.781) 2.883 0.773 ( -0.376 0.000 -0.609) 0.716 0.779 ( 0.168 0.000 -1.144) 1.156 0.806 ( -0.186 0.000 0.499) 0.533 0.811 ( 0.035 0.000 0.718) 0.719 0.863 ( -0.515 0.000 -1.357) 1.451 0.876 ( 0.087 0.000 -1.709) 1.711 0.917 ( -1.818 0.000 3.289) 3.758 0.957 ( 0.471 0.000 -0.061) 0.475 0.960 ( 0.060 0.000 0.309) 0.314 0.985 ( 0.318 0.000 -1.148) 1.191 0.995 ( 0.800 0.000 -0.787) 1.122 1.017 ( -0.785 0.000 -3.237) 3.331 1.072 ( 2.744 0.000 1.277) 3.027 1.093 ( -1.599 0.000 -1.120) 1.952 1.135 ( -3.309 0.000 1.888) 3.810 1.170 ( 1.583 0.000 -0.908) 1.825 1.185 ( -1.465 0.000 2.123) 2.579 1.206 ( 0.049 0.000 -0.073) 0.089 1.220 ( 0.092 0.000 0.760) 0.765 1.245 ( -1.457 0.000 -1.063) 1.804 1.255 ( 1.341 0.000 0.993) 1.669 1.286 ( -1.356 0.000 -1.226) 1.828 1.314 ( 1.621 0.000 -0.294) 1.647 1.323 ( 1.687 0.000 -0.771) 1.855 1.368 ( -0.130 0.000 1.440) 1.446 1.392 ( 0.270 0.000 -0.428) 0.506 1.460 ( -1.252 0.000 1.404) 1.881 1.486 ( 2.427 0.000 1.741) 2.987 1.487 ( 1.795 0.000 -0.890) 2.004 1.526 ( -2.848 0.000 -1.702) 3.318 1.561 ( 1.151 0.000 0.257) 1.179 1.588 ( -1.786 0.000 -2.244) 2.868 1.598 ( -0.993 0.000 1.950) 2.188 1.637 ( 0.841 0.000 -1.213) 1.476 1.798 ( -0.602 0.000 0.347) 0.695 1.807 ( -0.628 0.000 -0.004) 0.628 1.810 ( -0.012 0.000 -0.218) 0.218 1.815 ( 0.689 0.000 -1.034) 1.243 2.029 ( -0.577 0.000 1.466) 1.575 2.062 ( 1.012 0.000 -1.351) 1.688 2.103 ( 0.760 0.000 0.516) 0.918 2.111 ( -0.824 0.000 -0.042) 0.825 2.252 ( 0.949 0.000 0.877) 1.292 2.272 ( -0.665 0.000 -0.922) 1.137 2.296 ( -0.366 0.000 0.233) 0.434 2.302 ( 0.768 0.000 -0.278) 0.816 2.332 ( -0.130 0.000 0.685) 0.697 2.349 ( -0.045 0.000 -0.927) 0.928 2.401 ( 0.338 0.000 1.117) 1.167 2.421 ( 0.114 0.000 -0.634) 0.645 2.455 ( -0.109 0.000 1.406) 1.411 2.492 ( 0.801 0.000 -1.636) 1.822 2.563 ( -0.135 0.000 2.121) 2.125 2.621 ( -0.166 0.000 -2.666) 2.671 2.664 ( -0.969 0.000 1.781) 2.028 2.702 ( -1.350 0.000 -1.020) 1.692 2.730 ( 0.069 0.000 0.874) 0.876 2.741 ( 1.054 0.000 0.085) 1.057 2.809 ( -0.346 0.000 1.834) 1.866 2.840 ( 0.748 0.000 -1.047) 1.286 2.859 ( 0.030 0.000 -1.041) 1.041 2.887 ( 0.330 0.000 -3.123) 3.141 2.900 ( -0.393 0.000 -0.093) 0.404 2.907 ( -0.178 0.000 0.178) 0.252 2.925 ( -0.774 0.000 -0.089) 0.779 2.941 ( 0.448 0.000 -0.986) 1.083 3.035 ( 1.771 0.000 2.203) 2.827 3.053 ( 2.278 0.000 1.152) 2.552 3.063 ( -2.423 0.000 -0.132) 2.427 3.067 ( -1.130 0.000 -0.225) 1.152 3.226 ( -0.044 0.000 2.327) 2.327 3.244 ( -0.787 0.000 0.004) 0.787 3.247 ( 0.941 0.000 -0.165) 0.955 3.277 ( 1.240 0.000 -2.403) 2.704 3.337 ( 1.062 0.000 1.904) 2.180 3.389 ( -1.496 0.000 -2.031) 2.522 3.405 ( -1.141 0.000 1.063) 1.560 3.408 ( -0.060 0.000 0.518) 0.522 3.479 ( -1.027 0.000 1.365) 1.709 3.489 ( 2.230 0.000 0.197) 2.239 3.496 ( -2.302 0.000 -0.435) 2.342 3.520 ( 1.178 0.000 -1.760) 2.118 6.389 ( 0.081 0.000 -0.007) 0.082 6.391 ( -0.118 0.000 -0.206) 0.237 6.398 ( 0.412 0.000 0.160) 0.442 6.401 ( -0.416 0.000 0.006) 0.416 9.723 ( 0.163 0.000 0.006) 0.163 9.728 ( -0.266 0.000 -0.314) 0.412 9.758 ( -0.462 0.000 0.830) 0.950 9.766 ( 0.657 0.000 0.141) 0.672 10.089 ( 0.820 0.000 -0.657) 1.051 10.091 ( -1.643 0.000 -0.925) 1.886 10.136 ( 0.610 0.000 0.248) 0.659 10.136 ( 0.286 0.000 0.217) 0.359 10.169 ( 1.384 0.000 0.544) 1.487 10.179 ( -0.633 0.000 -0.422) 0.761 10.188 ( 0.744 0.000 0.443) 0.866 10.196 ( -1.538 0.000 -0.168) 1.547 ======================= Grid point 53 (21/40) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( -7.068 0.000 0.804) 7.113 0.406 ( -6.936 0.000 1.790) 7.163 0.449 ( -1.970 0.000 -0.042) 1.970 0.559 ( -1.796 0.000 -1.632) 2.427 0.610 ( -2.590 0.000 0.227) 2.600 0.698 ( 1.047 0.000 -3.584) 3.734 0.700 ( -2.209 0.000 -2.878) 3.628 0.722 ( 0.135 0.000 -0.502) 0.520 0.745 ( 1.605 0.000 3.881) 4.200 0.767 ( 0.181 0.000 -0.100) 0.207 0.772 ( 0.756 0.000 -1.932) 2.075 0.809 ( 0.957 0.000 1.084) 1.446 0.814 ( 4.149 0.000 1.734) 4.497 0.816 ( 1.027 0.000 0.330) 1.079 0.849 ( -0.920 0.000 -0.511) 1.053 0.853 ( 0.295 0.000 0.999) 1.042 0.903 ( -0.973 0.000 0.514) 1.101 0.929 ( -4.391 0.000 -0.477) 4.417 0.957 ( -0.347 0.000 0.591) 0.686 0.958 ( -0.913 0.000 0.554) 1.068 0.977 ( 0.425 0.000 -0.356) 0.554 1.014 ( 0.968 0.000 -0.659) 1.171 1.062 ( -0.572 0.000 -1.720) 1.813 1.092 ( -0.419 0.000 -0.216) 0.471 1.120 ( 0.958 0.000 -0.009) 0.958 1.170 ( -1.242 0.000 0.563) 1.364 1.177 ( -0.910 0.000 3.304) 3.427 1.183 ( -1.077 0.000 -0.879) 1.390 1.222 ( 0.525 0.000 0.594) 0.792 1.227 ( -0.112 0.000 0.248) 0.273 1.278 ( -0.142 0.000 -1.608) 1.614 1.307 ( 1.951 0.000 1.308) 2.349 1.335 ( 0.887 0.000 -0.059) 0.889 1.338 ( -0.189 0.000 -3.969) 3.973 1.395 ( -0.616 0.000 0.600) 0.860 1.398 ( 1.649 0.000 -0.681) 1.784 1.415 ( -2.893 0.000 0.288) 2.908 1.470 ( -0.189 0.000 -0.180) 0.261 1.496 ( -0.018 0.000 -1.169) 1.169 1.535 ( 0.439 0.000 1.257) 1.331 1.573 ( -0.812 0.000 1.520) 1.723 1.578 ( 2.266 0.000 -0.675) 2.364 1.611 ( 1.608 0.000 1.761) 2.385 1.651 ( 1.145 0.000 -1.244) 1.691 1.785 ( 0.248 0.000 -0.394) 0.466 1.789 ( -1.235 0.000 0.276) 1.266 1.822 ( 1.311 0.000 1.071) 1.693 1.840 ( 0.748 0.000 -0.771) 1.074 2.043 ( 1.584 0.000 0.828) 1.787 2.075 ( 0.397 0.000 -1.267) 1.327 2.089 ( -0.932 0.000 0.069) 0.934 2.121 ( 0.710 0.000 0.136) 0.723 2.252 ( -0.718 0.000 -0.851) 1.113 2.269 ( 0.255 0.000 0.340) 0.425 2.307 ( 1.384 0.000 0.412) 1.444 2.309 ( -0.822 0.000 -0.274) 0.866 2.331 ( -1.377 0.000 -0.539) 1.479 2.343 ( 1.398 0.000 -0.070) 1.399 2.385 ( -2.578 0.000 -0.367) 2.604 2.402 ( 0.104 0.000 0.434) 0.446 2.470 ( 0.662 0.000 1.418) 1.565 2.505 ( 0.794 0.000 -2.284) 2.418 2.600 ( 2.038 0.000 2.354) 3.113 2.602 ( -0.624 0.000 -1.805) 1.910 2.649 ( -0.927 0.000 1.261) 1.565 2.671 ( -0.723 0.000 0.963) 1.204 2.731 ( -0.420 0.000 1.958) 2.003 2.761 ( 0.055 0.000 -1.702) 1.702 2.810 ( -0.539 0.000 1.739) 1.820 2.839 ( -0.839 0.000 -1.201) 1.465 2.862 ( 1.267 0.000 -0.959) 1.589 2.872 ( -0.352 0.000 -2.774) 2.796 2.905 ( -0.903 0.000 0.385) 0.981 2.909 ( 1.787 0.000 -0.471) 1.848 2.918 ( 1.227 0.000 0.093) 1.230 2.955 ( 0.922 0.000 0.560) 1.079 3.031 ( -0.187 0.000 -1.259) 1.273 3.056 ( 0.740 0.000 -0.050) 0.742 3.099 ( 2.358 0.000 1.587) 2.842 3.130 ( 4.585 0.000 0.008) 4.585 3.218 ( -1.222 0.000 -0.017) 1.222 3.233 ( -0.286 0.000 -0.508) 0.583 3.278 ( 1.756 0.000 0.820) 1.938 3.299 ( 1.531 0.000 -2.332) 2.789 3.340 ( -2.633 0.000 -0.813) 2.755 3.368 ( 0.604 0.000 2.189) 2.271 3.378 ( -1.675 0.000 0.734) 1.829 3.402 ( -0.821 0.000 1.851) 2.025 3.443 ( -2.294 0.000 -1.587) 2.789 3.474 ( 0.288 0.000 0.106) 0.307 3.524 ( 0.693 0.000 1.248) 1.427 3.525 ( -0.056 0.000 -1.012) 1.014 6.384 ( -0.487 0.000 -0.148) 0.509 6.385 ( -0.274 0.000 0.213) 0.347 6.394 ( -0.276 0.000 -0.249) 0.372 6.408 ( 0.366 0.000 0.217) 0.426 9.720 ( -0.249 0.000 -0.198) 0.318 9.723 ( -0.283 0.000 0.323) 0.429 9.748 ( -0.775 0.000 0.400) 0.872 9.778 ( 0.557 0.000 -0.068) 0.561 10.058 ( -1.311 0.000 0.107) 1.316 10.098 ( -0.056 0.000 0.246) 0.252 10.121 ( -1.378 0.000 -0.830) 1.609 10.123 ( -1.464 0.000 -0.790) 1.663 10.157 ( -0.641 0.000 -0.720) 0.964 10.180 ( 0.221 0.000 0.377) 0.437 10.187 ( 0.058 0.000 0.276) 0.282 10.243 ( 3.130 0.000 0.556) 3.179 ======================= Grid point 54 (22/40) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( -7.079 0.000 6.228) 9.429 0.252 ( -5.856 0.000 5.833) 8.266 0.425 ( 0.787 0.000 -4.975) 5.037 0.467 ( -9.377 0.000 6.891) 11.637 0.512 ( -4.306 0.000 -4.008) 5.883 0.638 ( -0.977 0.000 2.759) 2.927 0.706 ( 0.000 0.000 0.673) 0.673 0.722 ( -0.343 0.000 -1.674) 1.709 0.766 ( 0.485 0.000 -2.118) 2.173 0.782 ( -0.367 0.000 1.258) 1.310 0.792 ( -0.561 0.000 0.800) 0.977 0.800 ( 0.398 0.000 -0.498) 0.638 0.835 ( 0.879 0.000 -0.007) 0.879 0.849 ( -0.182 0.000 -1.621) 1.631 0.865 ( -1.194 0.000 -0.699) 1.383 0.878 ( 2.763 0.000 -0.489) 2.806 0.879 ( -0.324 0.000 1.634) 1.665 0.917 ( 3.645 0.000 -0.502) 3.679 0.958 ( -0.261 0.000 0.475) 0.543 0.960 ( -0.140 0.000 0.489) 0.509 0.989 ( -0.245 0.000 0.946) 0.977 1.042 ( 2.472 0.000 0.063) 2.473 1.045 ( 0.114 0.000 -0.001) 0.114 1.097 ( -1.659 0.000 -5.822) 6.054 1.114 ( 1.507 0.000 0.983) 1.799 1.126 ( -1.935 0.000 -5.019) 5.379 1.178 ( 0.311 0.000 -0.039) 0.314 1.191 ( 1.089 0.000 2.009) 2.286 1.228 ( -1.047 0.000 -1.063) 1.492 1.248 ( -0.039 0.000 -0.143) 0.149 1.255 ( 0.531 0.000 -0.738) 0.909 1.256 ( -0.825 0.000 0.412) 0.922 1.317 ( -4.403 0.000 1.532) 4.662 1.327 ( -2.717 0.000 -1.843) 3.283 1.379 ( 1.675 0.000 -0.815) 1.863 1.403 ( 1.444 0.000 3.150) 3.465 1.425 ( 0.507 0.000 0.619) 0.800 1.468 ( -1.122 0.000 -0.518) 1.236 1.533 ( 2.139 0.000 2.202) 3.070 1.544 ( -0.212 0.000 1.273) 1.291 1.571 ( 0.798 0.000 -0.612) 1.005 1.620 ( 1.255 0.000 -0.772) 1.473 1.651 ( 1.627 0.000 1.110) 1.970 1.667 ( 1.118 0.000 -1.059) 1.540 1.762 ( -1.365 0.000 0.340) 1.407 1.800 ( 1.341 0.000 -1.354) 1.906 1.833 ( -1.125 0.000 -0.063) 1.127 1.853 ( 0.763 0.000 0.694) 1.031 2.065 ( 0.067 0.000 0.178) 0.190 2.081 ( 1.202 0.000 -0.071) 1.204 2.087 ( 0.259 0.000 0.541) 0.599 2.136 ( 0.765 0.000 -0.558) 0.947 2.236 ( -0.436 0.000 -0.038) 0.438 2.275 ( 0.100 0.000 -0.184) 0.209 2.288 ( -0.589 0.000 0.268) 0.647 2.297 ( -1.291 0.000 -0.828) 1.533 2.313 ( -3.171 0.000 -1.005) 3.326 2.333 ( 0.635 0.000 0.048) 0.637 2.391 ( 2.788 0.000 0.290) 2.804 2.431 ( 2.648 0.000 0.803) 2.767 2.491 ( 0.822 0.000 1.691) 1.880 2.514 ( 1.142 0.000 -1.559) 1.933 2.594 ( 0.582 0.000 -0.240) 0.630 2.618 ( -0.850 0.000 -1.383) 1.623 2.648 ( 0.231 0.000 0.374) 0.440 2.673 ( -0.654 0.000 -0.930) 1.137 2.726 ( -1.470 0.000 -0.907) 1.727 2.738 ( -0.760 0.000 4.308) 4.374 2.794 ( -1.807 0.000 1.097) 2.114 2.815 ( -0.748 0.000 -1.641) 1.804 2.850 ( -0.348 0.000 -2.206) 2.234 2.880 ( 0.177 0.000 -1.576) 1.586 2.907 ( 0.796 0.000 0.950) 1.239 2.956 ( 2.173 0.000 0.681) 2.278 2.958 ( 2.902 0.000 -0.959) 3.056 2.970 ( -0.199 0.000 0.441) 0.484 3.036 ( 0.970 0.000 -1.072) 1.445 3.076 ( 1.334 0.000 -0.114) 1.338 3.138 ( 0.663 0.000 0.996) 1.196 3.188 ( -1.612 0.000 -4.027) 4.338 3.202 ( -0.967 0.000 1.297) 1.618 3.222 ( 3.064 0.000 -0.632) 3.129 3.281 ( -2.994 0.000 1.950) 3.573 3.305 ( -0.159 0.000 -0.399) 0.430 3.308 ( 0.757 0.000 -0.137) 0.769 3.350 ( -2.553 0.000 0.525) 2.606 3.361 ( 0.258 0.000 -1.768) 1.787 3.393 ( -2.096 0.000 0.490) 2.152 3.425 ( 1.655 0.000 1.387) 2.159 3.492 ( 1.543 0.000 -1.075) 1.881 3.509 ( -1.137 0.000 0.016) 1.137 3.521 ( -1.812 0.000 1.954) 2.664 6.374 ( -0.417 0.000 -0.055) 0.421 6.384 ( -0.266 0.000 -0.028) 0.268 6.387 ( 0.025 0.000 0.103) 0.106 6.412 ( 0.010 0.000 0.005) 0.011 9.720 ( 0.257 0.000 0.166) 0.306 9.724 ( 0.236 0.000 0.497) 0.550 9.746 ( 1.249 0.000 2.137) 2.475 9.791 ( 0.899 0.000 0.189) 0.919 10.043 ( -0.471 0.000 0.944) 1.055 10.073 ( -3.241 0.000 -1.261) 3.478 10.084 ( -0.834 0.000 -0.501) 0.973 10.093 ( -1.204 0.000 -0.715) 1.400 10.150 ( 0.036 0.000 -0.027) 0.045 10.182 ( -0.153 0.000 -0.241) 0.286 10.189 ( 0.047 0.000 0.420) 0.423 10.287 ( 0.846 0.000 -1.892) 2.072 ======================= Grid point 55 (23/40) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( -1.960 5.382 7.466) 9.410 0.319 ( 1.429 6.304 8.009) 10.292 0.462 ( 2.793 2.459 -6.393) 7.397 0.500 ( -0.222 3.915 -7.320) 8.304 0.568 ( 2.919 10.206 10.076) 14.636 0.681 ( 0.193 2.313 1.824) 2.952 0.692 ( -1.927 1.385 2.702) 3.596 0.724 ( -1.608 0.472 0.084) 1.677 0.741 ( -0.404 0.205 -0.388) 0.596 0.748 ( -0.022 -1.490 -0.660) 1.630 0.772 ( -0.459 -0.757 -1.571) 1.804 0.795 ( 0.668 1.170 -1.925) 2.350 0.826 ( -1.059 -1.050 -1.216) 1.924 0.830 ( 0.514 0.066 -0.993) 1.120 0.863 ( 1.028 -1.317 0.201) 1.682 0.881 ( 0.873 -0.689 -0.991) 1.490 0.905 ( 0.829 -0.818 1.364) 1.794 0.915 ( 0.128 -1.585 -0.277) 1.614 0.938 ( -2.234 -1.848 1.666) 3.344 0.955 ( -1.688 0.387 0.391) 1.776 0.989 ( 0.864 -2.511 -1.606) 3.103 1.052 ( 1.015 2.842 -0.898) 3.148 1.055 ( -0.134 0.382 -3.121) 3.147 1.084 ( -1.376 2.438 -2.906) 4.035 1.123 ( 0.710 -0.173 0.721) 1.026 1.141 ( 0.980 1.070 -1.229) 1.902 1.155 ( -0.172 -1.849 0.738) 1.999 1.172 ( 0.677 -1.124 -0.578) 1.434 1.202 ( -1.121 0.596 0.618) 1.412 1.231 ( -1.629 1.304 -0.760) 2.221 1.254 ( -0.304 0.135 1.421) 1.460 1.299 ( 0.816 2.542 -0.372) 2.696 1.310 ( 2.314 1.338 -0.284) 2.688 1.353 ( -1.153 -1.039 -2.589) 3.019 1.391 ( 3.245 1.425 1.738) 3.947 1.431 ( -2.142 0.827 -1.504) 2.745 1.446 ( 0.361 0.857 1.144) 1.475 1.464 ( 0.034 1.479 0.476) 1.554 1.534 ( -1.139 0.060 3.230) 3.425 1.546 ( -0.441 -1.586 2.317) 2.842 1.557 ( 0.411 -2.205 0.394) 2.278 1.613 ( 1.472 -1.068 -1.787) 2.550 1.646 ( -1.342 -2.574 0.591) 2.962 1.663 ( 0.988 -2.265 -0.623) 2.548 1.765 ( 0.716 0.479 0.839) 1.202 1.795 ( -0.852 0.070 -0.482) 0.981 1.810 ( -0.627 -0.566 0.041) 0.845 1.849 ( -0.510 -0.378 -1.463) 1.595 2.059 ( 0.167 -0.207 0.852) 0.892 2.085 ( 0.183 -0.025 -1.182) 1.196 2.133 ( -0.026 0.478 1.367) 1.448 2.172 ( 1.278 1.865 -1.589) 2.763 2.221 ( -3.571 -1.469 0.983) 3.984 2.244 ( 0.922 0.177 -0.910) 1.308 2.246 ( 0.094 -1.267 0.300) 1.305 2.273 ( 0.905 -1.094 -1.517) 2.078 2.323 ( 0.385 1.329 0.738) 1.568 2.337 ( -0.310 0.770 -0.681) 1.074 2.425 ( -1.901 -2.101 3.091) 4.193 2.462 ( 0.267 -1.666 0.518) 1.765 2.494 ( -1.330 -1.986 -0.885) 2.549 2.509 ( 0.873 -1.580 -1.898) 2.620 2.552 ( 0.774 1.550 1.343) 2.192 2.589 ( -0.236 1.056 -1.969) 2.247 2.646 ( -0.247 1.082 0.845) 1.395 2.667 ( 0.871 1.074 -0.624) 1.517 2.707 ( -1.837 -0.877 1.837) 2.742 2.742 ( -0.348 -0.688 -0.722) 1.056 2.765 ( -0.245 0.042 1.127) 1.154 2.799 ( 0.946 -0.251 -1.725) 1.984 2.844 ( 0.448 -0.317 -0.215) 0.590 2.855 ( 1.433 -0.535 -0.272) 1.554 2.936 ( -0.687 0.595 -0.514) 1.044 2.954 ( -0.104 -0.189 -1.183) 1.203 2.993 ( 1.209 0.277 0.650) 1.400 3.006 ( -0.215 0.693 -0.147) 0.740 3.048 ( 0.655 -0.833 0.471) 1.160 3.059 ( -0.610 -1.486 -0.424) 1.662 3.103 ( -1.911 -2.049 1.765) 3.311 3.144 ( 2.297 -2.058 -1.604) 3.476 3.223 ( 0.481 1.779 2.014) 2.730 3.271 ( -0.565 0.641 -1.546) 1.767 3.283 ( 1.929 1.021 0.192) 2.191 3.301 ( -1.900 0.568 -0.566) 2.062 3.328 ( -0.549 -0.169 0.086) 0.581 3.330 ( 0.290 0.290 -0.226) 0.468 3.389 ( 1.173 3.751 -0.162) 3.933 3.397 ( -0.657 1.057 -0.669) 1.413 3.474 ( -1.527 -0.619 1.068) 1.964 3.483 ( 0.693 -0.957 0.522) 1.291 3.496 ( 0.173 0.862 0.173) 0.896 3.514 ( 0.345 0.564 -1.060) 1.249 6.372 ( -0.028 0.167 0.152) 0.228 6.378 ( -0.104 0.191 -0.386) 0.443 6.398 ( 0.477 0.155 0.536) 0.734 6.408 ( -0.360 0.014 -0.308) 0.473 9.720 ( -0.025 -0.151 0.535) 0.556 9.727 ( 0.022 0.234 -0.098) 0.255 9.785 ( 0.266 -1.341 0.746) 1.558 9.796 ( -0.114 -2.151 0.063) 2.155 10.022 ( -0.086 0.935 1.792) 2.023 10.047 ( 0.635 0.034 1.288) 1.436 10.066 ( 0.389 -0.230 -1.630) 1.691 10.080 ( 0.099 0.299 -1.164) 1.206 10.154 ( 0.306 0.165 0.385) 0.519 10.172 ( -0.235 0.330 -1.070) 1.144 10.242 ( 0.365 2.042 0.699) 2.189 10.273 ( -1.440 1.538 -1.899) 2.836 ======================= Grid point 56 (24/40) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 3.279 5.152 4.447) 7.554 0.385 ( 1.745 4.899 2.481) 5.762 0.484 ( 2.036 1.872 -7.417) 7.916 0.502 ( 3.595 4.113 -3.255) 6.359 0.628 ( -2.304 0.358 1.857) 2.981 0.665 ( -1.576 0.254 0.143) 1.603 0.688 ( -0.222 0.947 2.624) 2.798 0.724 ( -1.304 -0.297 -0.205) 1.353 0.745 ( 2.026 -1.355 1.989) 3.147 0.751 ( -1.669 -0.415 -0.243) 1.737 0.770 ( 1.356 4.721 0.922) 4.998 0.804 ( 0.430 -2.336 -0.581) 2.445 0.827 ( 2.385 0.991 -0.313) 2.602 0.836 ( 1.761 1.295 -1.840) 2.857 0.854 ( -0.040 -0.246 -0.102) 0.269 0.887 ( -0.108 -0.041 -0.124) 0.170 0.916 ( 2.616 -0.180 -1.970) 3.280 0.929 ( -0.143 1.218 1.738) 2.127 0.948 ( 1.057 1.368 3.484) 3.889 0.971 ( 2.943 -1.331 -1.328) 3.492 1.002 ( -1.342 0.389 -1.286) 1.899 1.007 ( -0.572 1.609 0.558) 1.796 1.048 ( 0.234 0.903 -1.910) 2.125 1.052 ( -1.163 1.777 0.609) 2.209 1.134 ( -0.135 1.481 0.138) 1.493 1.143 ( 0.051 -1.729 -0.745) 1.883 1.163 ( 0.840 -0.692 -0.607) 1.246 1.164 ( -1.835 1.383 -1.443) 2.713 1.218 ( 0.446 1.527 -0.009) 1.591 1.256 ( 5.067 -1.057 0.890) 5.252 1.273 ( 0.336 -0.075 1.292) 1.337 1.296 ( -1.430 -0.341 0.350) 1.511 1.303 ( -0.884 1.010 -0.002) 1.342 1.357 ( 1.486 0.707 -1.904) 2.516 1.366 ( -2.001 0.225 -3.280) 3.848 1.427 ( -0.713 -1.051 1.446) 1.924 1.444 ( 0.050 0.669 -0.052) 0.673 1.468 ( -0.914 0.939 -1.066) 1.689 1.506 ( -2.404 -0.209 2.024) 3.149 1.545 ( -0.822 -2.671 1.340) 3.100 1.567 ( 0.227 -0.021 0.683) 0.720 1.609 ( -0.607 -1.584 -0.564) 1.787 1.628 ( -0.770 -0.849 0.038) 1.146 1.656 ( -0.780 -1.662 -0.347) 1.868 1.765 ( -0.198 -0.329 0.181) 0.425 1.781 ( 0.180 -0.047 0.162) 0.246 1.830 ( 0.094 -0.443 0.493) 0.669 1.857 ( 1.763 0.033 -0.114) 1.767 2.048 ( -1.287 0.433 -0.241) 1.379 2.081 ( 0.543 -0.131 -0.317) 0.643 2.113 ( -2.254 0.656 1.940) 3.045 2.139 ( -1.188 0.672 -1.241) 1.844 2.235 ( 1.963 0.138 -0.160) 1.974 2.242 ( 0.378 -1.257 0.027) 1.313 2.273 ( 0.808 -1.270 -0.000) 1.505 2.301 ( 1.584 -0.369 -0.573) 1.724 2.317 ( -0.106 0.580 0.020) 0.590 2.341 ( 0.379 1.056 -0.289) 1.158 2.365 ( -2.653 -0.629 1.611) 3.167 2.458 ( -1.793 1.028 0.040) 2.067 2.478 ( -0.297 -0.966 1.140) 1.523 2.509 ( -1.989 -0.311 -0.481) 2.070 2.577 ( 2.820 -2.497 0.680) 3.827 2.601 ( 0.739 0.514 -0.583) 1.073 2.630 ( -0.587 0.351 -0.522) 0.860 2.658 ( -0.549 0.584 0.427) 0.909 2.706 ( -0.319 0.398 1.689) 1.765 2.768 ( 1.395 -1.361 0.435) 1.997 2.775 ( 1.064 -0.611 1.101) 1.649 2.814 ( 0.993 -0.625 -1.166) 1.654 2.850 ( -0.097 -1.303 -2.296) 2.642 2.867 ( 1.014 -0.899 -1.270) 1.857 2.917 ( -1.118 -0.429 0.041) 1.198 2.941 ( -0.613 -0.128 -0.074) 0.631 2.984 ( -0.779 0.017 -0.874) 1.171 2.995 ( -1.755 0.899 -0.661) 2.080 3.027 ( -3.114 0.488 0.736) 3.236 3.048 ( -0.206 -1.195 0.845) 1.478 3.087 ( 0.366 -2.645 -0.044) 2.671 3.136 ( -2.037 -1.754 -1.304) 2.988 3.214 ( -1.363 0.667 0.342) 1.556 3.262 ( 0.034 1.365 -1.147) 1.783 3.286 ( 0.449 0.369 1.075) 1.222 3.308 ( 0.052 0.204 0.483) 0.527 3.329 ( 0.129 2.578 0.100) 2.583 3.362 ( 2.037 0.510 0.512) 2.161 3.394 ( 0.562 -0.522 -0.410) 0.870 3.419 ( 1.233 2.553 -0.415) 2.865 3.450 ( -0.175 0.913 0.042) 0.930 3.488 ( 0.507 0.778 -0.419) 1.019 3.505 ( -0.391 -0.144 0.110) 0.430 3.527 ( 0.926 -1.161 0.523) 1.575 6.373 ( 0.191 0.032 0.043) 0.198 6.383 ( 0.508 0.306 0.001) 0.593 6.399 ( -0.271 0.064 -0.433) 0.515 6.409 ( 0.285 0.134 0.404) 0.512 9.723 ( 0.057 -0.036 0.334) 0.341 9.731 ( 0.337 0.209 -0.196) 0.442 9.768 ( -1.249 -0.427 0.402) 1.380 9.775 ( -1.246 -0.228 -0.000) 1.266 10.025 ( 0.535 -1.746 0.330) 1.855 10.065 ( 0.205 -0.540 -0.864) 1.040 10.081 ( 1.601 0.368 0.444) 1.701 10.118 ( 2.482 -0.651 -1.207) 2.836 10.160 ( 0.278 0.336 0.243) 0.499 10.166 ( 0.047 0.375 -0.866) 0.944 10.234 ( -0.460 2.520 0.232) 2.572 10.262 ( -0.194 1.764 0.780) 1.939 ======================= Grid point 57 (25/40) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 1.938 2.338 -0.186) 3.043 0.455 ( 5.607 0.638 1.718) 5.899 0.499 ( 2.224 1.251 -1.756) 3.098 0.559 ( 1.464 2.389 -0.079) 2.803 0.626 ( -1.304 1.442 2.136) 2.889 0.627 ( 0.922 0.664 0.051) 1.137 0.665 ( -2.925 1.535 1.108) 3.484 0.687 ( 0.389 0.037 0.559) 0.682 0.738 ( 1.175 1.386 -0.337) 1.848 0.764 ( 0.311 -0.513 0.049) 0.602 0.780 ( -1.517 0.528 -0.149) 1.613 0.801 ( -0.005 -0.458 -0.213) 0.506 0.836 ( -0.489 0.940 0.111) 1.066 0.856 ( 0.248 -0.645 -1.888) 2.010 0.866 ( -0.253 1.763 -0.528) 1.858 0.904 ( -1.477 0.910 0.548) 1.819 0.929 ( 0.624 0.862 0.510) 1.179 0.951 ( 1.704 1.875 -1.264) 2.831 0.981 ( 2.885 1.390 -0.413) 3.229 0.987 ( 0.055 2.380 0.658) 2.470 1.002 ( 1.200 0.841 -1.209) 1.900 1.028 ( 1.351 -0.435 -0.986) 1.728 1.059 ( -1.150 0.777 0.749) 1.578 1.094 ( 2.960 1.147 0.743) 3.260 1.116 ( 0.111 1.891 -1.273) 2.282 1.140 ( 0.191 -0.619 1.371) 1.516 1.153 ( 0.672 -2.900 -0.190) 2.983 1.187 ( 2.368 0.681 0.691) 2.559 1.223 ( -0.622 0.962 0.905) 1.460 1.262 ( -0.955 -0.924 -0.135) 1.336 1.272 ( -1.242 0.355 2.005) 2.385 1.285 ( -0.944 0.228 -2.125) 2.336 1.320 ( 1.680 0.355 0.788) 1.889 1.337 ( -0.072 -0.104 -2.207) 2.211 1.390 ( 1.023 0.717 0.997) 1.598 1.408 ( -1.872 -0.758 -1.738) 2.665 1.427 ( -0.987 -2.036 0.643) 2.353 1.444 ( 0.315 0.223 0.487) 0.622 1.468 ( -1.584 0.689 -0.009) 1.727 1.533 ( -0.232 -2.136 0.900) 2.329 1.552 ( -1.513 -2.192 -0.857) 2.798 1.603 ( -0.650 -1.082 0.149) 1.271 1.624 ( -0.026 2.067 1.080) 2.333 1.650 ( 0.530 0.392 -1.035) 1.227 1.768 ( 0.119 -0.686 0.359) 0.783 1.797 ( 1.426 -0.074 -0.421) 1.488 1.824 ( -0.739 -0.083 -0.184) 0.766 1.862 ( -1.019 0.833 -0.471) 1.398 2.034 ( -0.189 0.173 0.475) 0.540 2.074 ( -1.810 0.168 -0.110) 1.821 2.091 ( 0.450 -0.027 -0.157) 0.478 2.129 ( -0.050 0.775 0.193) 0.800 2.241 ( -0.197 -0.670 0.015) 0.698 2.264 ( 0.656 -0.604 0.516) 1.030 2.284 ( 1.006 -1.239 0.252) 1.616 2.306 ( -0.885 -0.923 -0.131) 1.285 2.333 ( 0.001 0.412 0.443) 0.606 2.346 ( 0.898 -0.105 0.071) 0.907 2.353 ( 0.722 -0.398 -0.111) 0.832 2.423 ( -1.074 1.523 0.268) 1.883 2.466 ( -0.848 -0.329 0.562) 1.069 2.492 ( -0.111 -0.417 -0.632) 0.765 2.582 ( -1.554 -0.397 0.315) 1.635 2.616 ( 0.380 -1.054 0.022) 1.121 2.645 ( 1.179 -0.408 0.650) 1.406 2.668 ( 1.804 -0.434 -0.130) 1.860 2.705 ( -0.409 -0.452 1.468) 1.590 2.758 ( -1.659 -1.917 -1.853) 3.140 2.797 ( 0.033 -0.843 1.297) 1.547 2.819 ( 0.025 -2.272 -0.302) 2.292 2.848 ( 0.666 -0.382 -1.589) 1.765 2.871 ( 0.391 -1.674 -2.974) 3.435 2.903 ( -0.322 -0.068 0.572) 0.660 2.934 ( -0.595 0.654 0.651) 1.098 2.950 ( -0.832 1.127 -1.579) 2.111 2.977 ( 0.366 -0.935 0.190) 1.022 2.981 ( -1.530 1.533 0.542) 2.232 3.037 ( -1.292 -0.262 1.794) 2.227 3.077 ( -1.862 -2.973 -0.231) 3.516 3.087 ( -1.853 -1.189 -0.327) 2.226 3.207 ( 0.654 -0.046 -0.501) 0.825 3.261 ( 0.192 1.665 -0.090) 1.678 3.279 ( -1.322 1.257 1.089) 2.125 3.315 ( -0.350 1.526 0.080) 1.567 3.335 ( 1.148 1.858 1.298) 2.541 3.393 ( -0.170 -1.502 -0.167) 1.521 3.401 ( 1.048 0.258 0.456) 1.172 3.430 ( 0.386 2.218 -0.715) 2.362 3.463 ( 1.061 0.959 -1.108) 1.809 3.483 ( -0.989 -0.635 0.917) 1.491 3.514 ( 1.462 1.014 -1.621) 2.407 3.534 ( -0.579 0.383 1.043) 1.253 6.380 ( 0.466 -0.010 0.044) 0.468 6.393 ( 0.236 0.153 -0.107) 0.301 6.394 ( 0.164 0.206 -0.149) 0.302 6.412 ( -0.178 0.203 0.181) 0.325 9.726 ( 0.145 0.443 0.026) 0.467 9.737 ( 0.286 0.592 -0.262) 0.708 9.759 ( -0.043 0.170 -0.029) 0.177 9.760 ( -0.160 0.130 0.572) 0.608 10.044 ( 0.780 -2.681 0.931) 2.943 10.068 ( 0.721 -1.034 -0.797) 1.491 10.112 ( 1.047 0.212 0.007) 1.068 10.133 ( 0.128 -0.791 -1.149) 1.400 10.161 ( 0.187 0.559 -0.705) 0.919 10.176 ( 0.649 0.486 0.710) 1.078 10.231 ( -0.143 2.717 -0.489) 2.765 10.253 ( -1.059 1.802 1.077) 2.352 ======================= Grid point 58 (26/40) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 0.478 -0.650 0.283) 0.856 0.474 ( -1.911 -0.301 -0.574) 2.018 0.516 ( -3.662 1.064 3.172) 4.960 0.585 ( 1.316 1.796 -2.204) 3.133 0.635 ( 2.686 -0.194 3.750) 4.617 0.665 ( 1.259 2.032 1.660) 2.910 0.675 ( 2.788 0.876 1.736) 3.399 0.722 ( -1.627 0.895 -1.396) 2.323 0.724 ( 2.099 0.188 -0.684) 2.216 0.750 ( -0.575 -0.310 -2.350) 2.439 0.784 ( -1.994 2.180 1.034) 3.130 0.803 ( 1.053 2.984 0.126) 3.167 0.828 ( -0.289 1.852 0.255) 1.892 0.836 ( -1.065 2.523 0.014) 2.738 0.859 ( 0.972 -0.110 -2.460) 2.647 0.885 ( 1.908 -0.666 -2.067) 2.891 0.913 ( -2.571 0.107 3.394) 4.259 0.978 ( -0.022 1.339 -0.152) 1.347 0.985 ( -0.401 2.479 -0.047) 2.512 1.005 ( 0.852 2.245 -0.630) 2.483 1.029 ( -0.272 1.202 -1.417) 1.878 1.040 ( 1.484 1.738 -1.498) 2.732 1.068 ( 0.647 -0.305 1.629) 1.780 1.099 ( -1.125 0.281 -0.664) 1.336 1.129 ( -1.903 -0.313 0.489) 1.990 1.134 ( 1.125 -1.762 -0.073) 2.091 1.174 ( 0.619 -2.365 0.736) 2.553 1.196 ( -1.532 -1.651 -0.845) 2.406 1.217 ( 0.248 0.614 1.053) 1.244 1.234 ( -1.696 0.005 0.182) 1.705 1.274 ( 2.193 0.844 0.950) 2.535 1.299 ( -2.602 1.420 -1.051) 3.145 1.313 ( 0.733 0.904 -0.479) 1.259 1.329 ( 0.593 0.170 -1.226) 1.373 1.385 ( -0.551 0.358 0.916) 1.128 1.399 ( 2.058 0.376 0.056) 2.093 1.430 ( -0.309 -1.464 1.771) 2.318 1.450 ( 0.791 -2.010 0.658) 2.258 1.483 ( 1.677 -0.394 -0.234) 1.738 1.506 ( -2.237 -2.022 -1.346) 3.302 1.552 ( 0.977 -0.729 0.984) 1.566 1.579 ( -0.800 -0.990 -1.207) 1.754 1.620 ( -0.975 2.098 1.196) 2.605 1.654 ( 0.350 1.711 -1.500) 2.302 1.771 ( 0.109 -1.002 0.762) 1.263 1.801 ( -0.867 -0.343 -1.667) 1.910 1.819 ( -1.785 0.304 0.907) 2.025 1.843 ( 2.010 1.467 -0.849) 2.629 2.032 ( -0.471 0.207 1.098) 1.213 2.058 ( 0.569 -0.421 -1.065) 1.279 2.107 ( 0.967 0.292 0.722) 1.241 2.122 ( -0.682 0.823 -0.436) 1.154 2.249 ( 0.930 -0.607 0.750) 1.340 2.265 ( -0.818 -0.662 -0.425) 1.134 2.293 ( 0.782 -1.547 0.732) 1.881 2.306 ( -0.071 0.049 -0.224) 0.240 2.324 ( -1.001 -0.283 0.615) 1.208 2.347 ( 0.113 0.289 -1.117) 1.159 2.379 ( 1.262 -1.646 1.549) 2.589 2.412 ( -0.972 -0.873 -1.178) 1.759 2.466 ( 0.091 1.078 0.897) 1.405 2.492 ( 1.008 0.106 -1.246) 1.606 2.559 ( -0.718 -0.625 2.298) 2.487 2.615 ( 0.207 -0.664 -1.730) 1.864 2.652 ( -0.552 -0.936 0.725) 1.306 2.692 ( -0.854 -1.712 -1.301) 2.314 2.710 ( -1.952 -0.157 0.585) 2.043 2.723 ( 2.277 -1.271 -0.196) 2.615 2.798 ( -0.209 -0.754 1.264) 1.487 2.822 ( 0.431 -2.318 0.314) 2.379 2.840 ( -0.183 -1.200 -1.846) 2.210 2.867 ( 0.583 -1.751 -3.188) 3.683 2.904 ( -0.010 0.186 0.973) 0.991 2.923 ( -0.310 1.206 -0.447) 1.323 2.953 ( 0.621 1.514 0.771) 1.809 2.960 ( -1.051 2.392 -0.253) 2.625 3.004 ( 1.806 -1.895 1.216) 2.886 3.027 ( -1.622 -2.418 -0.222) 2.920 3.040 ( 0.287 -1.611 1.286) 2.081 3.062 ( -0.190 -0.057 -0.620) 0.651 3.234 ( 1.298 0.694 0.473) 1.546 3.248 ( -0.534 0.509 -0.464) 0.871 3.274 ( 0.095 2.056 0.895) 2.245 3.308 ( 0.349 1.242 -1.900) 2.296 3.364 ( 0.424 1.375 2.819) 3.166 3.391 ( -0.203 -0.636 0.712) 0.976 3.403 ( -0.401 1.083 -0.631) 1.316 3.425 ( -0.660 1.270 -1.044) 1.772 3.470 ( -0.797 -0.166 -0.113) 0.822 3.475 ( 0.513 -0.602 0.492) 0.931 3.516 ( -1.327 1.692 0.356) 2.180 3.538 ( 1.375 1.354 -1.113) 2.228 6.388 ( 0.241 0.065 -0.021) 0.250 6.389 ( -0.234 -0.043 -0.112) 0.263 6.402 ( 0.089 0.239 0.156) 0.299 6.406 ( -0.131 0.301 -0.072) 0.336 9.730 ( 0.223 0.647 0.021) 0.685 9.735 ( -0.292 0.625 -0.317) 0.759 9.759 ( -0.367 0.072 0.709) 0.801 9.768 ( 0.529 0.147 0.021) 0.550 10.056 ( -0.225 -2.212 1.111) 2.486 10.081 ( 0.600 -1.218 -0.624) 1.494 10.120 ( -0.394 -0.566 -0.241) 0.731 10.124 ( -0.026 -0.477 -0.962) 1.074 10.170 ( 0.378 0.119 0.636) 0.750 10.182 ( -0.294 0.260 -0.251) 0.467 10.232 ( 0.690 2.859 0.018) 2.941 10.235 ( -0.718 2.623 -0.147) 2.723 ======================= Grid point 59 (27/40) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( -3.172 4.212 0.802) 5.333 0.442 ( -4.797 3.004 2.872) 6.347 0.464 ( -0.682 0.812 0.304) 1.104 0.575 ( -1.872 1.606 -1.885) 3.105 0.642 ( -2.141 -0.331 -0.221) 2.178 0.687 ( -2.607 1.020 -2.853) 3.997 0.701 ( 0.455 -2.200 0.140) 2.251 0.723 ( 1.272 -1.479 1.428) 2.418 0.727 ( 1.134 1.096 -0.163) 1.585 0.765 ( 3.444 2.008 -0.786) 4.063 0.779 ( 0.209 0.698 -1.689) 1.839 0.786 ( 0.067 0.654 -0.242) 0.701 0.820 ( 0.218 1.169 -0.380) 1.249 0.850 ( -0.453 1.468 0.005) 1.536 0.868 ( -1.749 1.891 2.254) 3.423 0.893 ( 0.078 -0.165 0.841) 0.861 0.923 ( 1.163 1.978 -1.780) 2.904 0.937 ( -3.495 1.809 0.667) 3.992 0.976 ( -0.214 1.292 0.622) 1.450 0.992 ( -1.856 1.092 -0.459) 2.201 0.995 ( -1.544 3.006 -0.526) 3.420 1.017 ( -1.588 0.197 0.014) 1.600 1.066 ( -0.497 -1.473 0.028) 1.555 1.097 ( 2.587 2.257 -2.136) 4.043 1.123 ( 0.045 0.228 0.652) 0.692 1.136 ( -0.783 -2.371 1.219) 2.779 1.162 ( -0.486 -2.078 -0.211) 2.145 1.194 ( -0.779 0.688 0.966) 1.419 1.224 ( 0.150 0.751 1.324) 1.530 1.226 ( 0.620 -0.757 0.468) 1.085 1.269 ( -0.173 0.300 -0.830) 0.899 1.320 ( 1.578 0.272 0.320) 1.633 1.329 ( 0.860 0.263 0.398) 0.983 1.345 ( 0.524 -0.155 -3.154) 3.201 1.370 ( -0.170 -0.349 0.320) 0.503 1.405 ( -1.473 -0.485 -0.690) 1.698 1.434 ( -2.205 0.659 -0.509) 2.357 1.464 ( 2.498 -0.179 0.310) 2.524 1.479 ( 0.600 -0.533 -0.818) 1.146 1.519 ( 1.325 -1.974 1.763) 2.960 1.552 ( -0.168 -0.724 -0.738) 1.047 1.591 ( 0.824 -0.337 0.853) 1.233 1.612 ( 0.153 0.114 0.957) 0.976 1.650 ( -0.144 1.178 -0.350) 1.238 1.775 ( 0.096 -0.564 0.207) 0.608 1.779 ( -0.904 -0.902 0.076) 1.279 1.805 ( 0.846 -0.120 0.855) 1.209 1.875 ( 0.674 1.358 -0.938) 1.783 2.035 ( 0.293 -0.097 0.337) 0.457 2.077 ( 1.883 -0.261 -0.227) 1.914 2.094 ( -1.308 0.487 -0.303) 1.428 2.135 ( 1.004 0.912 -0.170) 1.367 2.248 ( -0.379 -0.438 -0.469) 0.745 2.272 ( -0.300 -0.632 0.157) 0.717 2.292 ( -0.438 -1.040 -0.159) 1.139 2.306 ( 0.209 -1.172 -0.361) 1.244 2.316 ( 0.063 -0.899 1.273) 1.559 2.344 ( -0.130 0.653 -0.324) 0.740 2.380 ( -1.278 -0.213 -0.918) 1.588 2.414 ( 1.751 0.858 0.955) 2.171 2.466 ( -0.053 -0.439 0.503) 0.670 2.504 ( 0.558 -0.161 -1.694) 1.790 2.577 ( 0.427 -1.578 2.437) 2.934 2.604 ( -0.042 -0.326 -1.454) 1.491 2.651 ( -0.763 -0.089 0.776) 1.091 2.673 ( -0.593 -0.007 0.730) 0.940 2.690 ( 0.988 -2.226 1.111) 2.677 2.752 ( 0.538 -0.857 -1.335) 1.675 2.801 ( -0.398 -1.095 1.164) 1.646 2.821 ( -0.817 -1.715 0.081) 1.901 2.839 ( 0.184 -0.602 -0.778) 1.000 2.859 ( -0.004 -1.221 -2.758) 3.016 2.911 ( 0.845 -0.424 0.318) 0.997 2.928 ( 0.854 0.723 -0.351) 1.172 2.944 ( 0.431 2.939 -0.296) 2.985 2.972 ( 0.257 1.107 1.059) 1.553 2.998 ( 0.047 -1.679 -0.812) 1.866 3.050 ( 1.705 -2.891 1.755) 3.787 3.066 ( 1.013 0.496 -0.513) 1.239 3.086 ( 2.635 -3.236 -0.324) 4.186 3.220 ( -0.396 0.742 -1.253) 1.509 3.260 ( -0.480 1.528 0.009) 1.602 3.297 ( 1.235 1.084 1.131) 1.995 3.315 ( 1.241 0.415 -1.553) 2.030 3.364 ( -1.542 -0.718 1.925) 2.569 3.388 ( -0.599 3.269 -0.363) 3.344 3.399 ( -0.403 -0.216 -0.179) 0.491 3.402 ( -0.710 1.211 0.344) 1.445 3.451 ( -0.540 1.594 -0.234) 1.699 3.480 ( -0.335 0.190 1.179) 1.240 3.500 ( 0.019 -0.303 -0.358) 0.469 3.548 ( -0.243 0.943 -0.283) 1.014 6.382 ( -0.385 -0.054 -0.100) 0.402 6.388 ( -0.199 0.259 0.085) 0.338 6.396 ( -0.326 0.095 -0.133) 0.365 6.411 ( 0.236 0.267 0.176) 0.398 9.728 ( -0.118 0.663 0.015) 0.673 9.731 ( -0.213 0.760 -0.011) 0.789 9.750 ( -0.694 0.181 0.432) 0.838 9.775 ( 0.245 -0.280 -0.234) 0.439 10.046 ( -0.952 -1.005 0.736) 1.568 10.085 ( -0.393 -1.614 -1.806) 2.454 10.093 ( -1.168 -0.517 0.679) 1.447 10.124 ( -0.536 -0.409 -0.015) 0.674 10.159 ( -0.743 0.339 -0.309) 0.873 10.186 ( 0.093 0.354 0.051) 0.370 10.221 ( -0.084 2.495 0.138) 2.500 10.267 ( 2.113 1.633 0.069) 2.671 ======================= Grid point 60 (28/40) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( -6.672 6.925 2.519) 9.941 0.357 ( -4.172 5.952 4.541) 8.570 0.453 ( 0.679 2.550 -4.432) 5.158 0.511 ( -1.476 4.575 0.617) 4.847 0.591 ( -4.712 5.098 -0.420) 6.954 0.649 ( 0.980 1.420 1.753) 2.460 0.721 ( 0.607 -1.254 -0.102) 1.397 0.740 ( -0.830 2.059 1.863) 2.898 0.750 ( 0.901 -2.667 -0.945) 2.970 0.767 ( -0.209 -1.783 0.698) 1.926 0.774 ( -2.871 0.570 1.494) 3.287 0.804 ( 1.589 0.391 -2.194) 2.737 0.815 ( -1.086 1.977 -0.339) 2.281 0.830 ( 1.403 -0.998 -1.740) 2.448 0.858 ( 1.118 0.255 -0.556) 1.275 0.872 ( -1.610 -0.352 1.001) 1.928 0.893 ( -1.168 0.601 0.333) 1.355 0.942 ( -1.755 -1.073 0.286) 2.077 0.957 ( 0.420 -0.710 -1.188) 1.446 0.976 ( -0.339 0.506 1.080) 1.240 0.985 ( 0.325 1.378 -0.207) 1.431 1.024 ( 1.137 0.658 -0.072) 1.316 1.071 ( 1.243 0.063 -1.027) 1.613 1.111 ( -1.233 0.496 -3.225) 3.488 1.126 ( -0.914 -0.917 1.207) 1.770 1.133 ( 1.515 2.612 -1.303) 3.288 1.156 ( 0.117 -1.596 0.542) 1.690 1.174 ( -0.495 -0.396 -1.065) 1.240 1.209 ( -1.276 0.254 -0.992) 1.636 1.262 ( 1.496 1.134 2.625) 3.227 1.276 ( -0.289 1.003 0.006) 1.044 1.292 ( -1.254 1.405 -2.136) 2.848 1.309 ( -3.008 -0.741 -0.163) 3.102 1.329 ( 0.357 1.010 -0.619) 1.238 1.369 ( 0.196 -0.703 -2.055) 2.181 1.407 ( 1.768 0.193 2.460) 3.035 1.440 ( 1.470 1.214 -0.060) 1.908 1.479 ( -0.186 0.648 -1.127) 1.313 1.516 ( 1.196 -0.155 2.830) 3.076 1.540 ( 0.206 -2.336 1.389) 2.725 1.555 ( 0.131 -1.007 0.116) 1.022 1.599 ( 0.221 -0.773 0.061) 0.806 1.632 ( 1.408 -1.529 -0.190) 2.087 1.653 ( 0.463 -0.968 -0.117) 1.079 1.761 ( -0.679 0.074 0.157) 0.701 1.792 ( 1.076 -0.736 -0.188) 1.318 1.826 ( 0.032 -0.269 0.010) 0.271 1.868 ( -0.550 0.587 -0.056) 0.807 2.046 ( 1.202 0.140 -0.168) 1.222 2.070 ( -0.745 0.193 0.776) 1.093 2.130 ( 1.284 -0.598 -0.180) 1.428 2.143 ( 1.507 1.898 -0.982) 2.615 2.233 ( -0.867 -0.241 0.352) 0.966 2.252 ( -0.496 -1.680 -0.797) 1.925 2.279 ( -1.080 -1.850 -0.726) 2.262 2.301 ( -2.546 -0.213 -0.529) 2.609 2.314 ( -0.032 2.021 0.581) 2.103 2.336 ( 0.654 -0.670 0.044) 0.938 2.385 ( 1.961 0.237 0.115) 1.979 2.452 ( 1.042 0.106 0.441) 1.137 2.485 ( 1.775 -0.208 1.577) 2.383 2.509 ( 1.068 -0.581 -1.321) 1.795 2.582 ( -2.618 -4.322 0.714) 5.103 2.595 ( 0.465 -0.183 -0.241) 0.555 2.631 ( 0.114 0.832 -0.816) 1.171 2.676 ( -0.426 0.511 -0.646) 0.927 2.723 ( -0.543 -1.187 2.034) 2.417 2.748 ( 0.800 1.151 0.756) 1.593 2.787 ( -1.678 -0.619 0.567) 1.876 2.798 ( -0.531 -1.087 -1.113) 1.644 2.834 ( 0.048 -1.114 -0.174) 1.128 2.848 ( -0.262 -0.709 -1.160) 1.384 2.937 ( 1.277 0.556 -0.742) 1.578 2.952 ( 1.772 -0.347 -0.761) 1.959 2.965 ( -0.144 -0.430 -0.296) 0.541 2.979 ( 2.131 1.756 0.448) 2.797 3.026 ( 1.684 0.400 0.716) 1.872 3.072 ( -0.117 -0.534 -0.777) 0.950 3.086 ( 1.435 -3.262 0.906) 3.677 3.122 ( 0.852 -3.082 -0.944) 3.334 3.223 ( 0.259 1.070 -0.449) 1.189 3.242 ( 0.121 1.612 0.314) 1.647 3.296 ( -1.110 0.060 0.208) 1.131 3.328 ( -0.639 0.982 -0.768) 1.401 3.348 ( -0.134 -0.418 -0.583) 0.730 3.357 ( -2.362 1.429 0.871) 2.895 3.379 ( -0.236 3.590 0.062) 3.599 3.403 ( 0.135 -1.072 0.175) 1.095 3.456 ( 0.666 1.651 -0.125) 1.784 3.488 ( 0.714 -0.491 -0.191) 0.887 3.506 ( 0.401 0.835 0.474) 1.040 3.522 ( -2.182 -0.057 0.429) 2.224 6.374 ( -0.302 0.075 -0.087) 0.323 6.387 ( -0.440 0.115 -0.349) 0.574 6.388 ( 0.165 0.270 0.430) 0.534 6.414 ( -0.094 0.092 0.026) 0.134 9.723 ( -0.465 0.398 0.319) 0.690 9.730 ( -0.068 0.461 -0.268) 0.538 9.753 ( 1.310 0.408 1.184) 1.812 9.781 ( 0.588 -0.915 -0.012) 1.088 10.035 ( -0.690 -0.520 0.812) 1.186 10.047 ( -1.573 -0.667 -0.750) 1.865 10.084 ( -0.824 -0.537 0.405) 1.063 10.100 ( -1.455 0.217 -0.451) 1.539 10.150 ( -0.095 0.332 0.011) 0.345 10.181 ( -0.244 0.261 -0.661) 0.751 10.229 ( 0.515 2.324 0.369) 2.408 10.297 ( 0.601 0.368 -1.358) 1.530 ======================= Grid point 61 (29/40) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 0.694 6.957 4.628) 8.384 0.468 ( 0.240 7.521 4.641) 8.841 0.535 ( 0.833 4.286 -3.308) 5.477 0.580 ( -0.060 3.904 -4.743) 6.143 0.646 ( -0.511 -1.771 2.251) 2.909 0.680 ( -0.305 -2.208 1.007) 2.446 0.688 ( -1.646 -1.307 0.586) 2.182 0.719 ( -1.244 -0.583 0.253) 1.397 0.736 ( 2.375 0.571 0.838) 2.582 0.741 ( 1.845 -2.064 -0.162) 2.773 0.763 ( -2.345 -0.859 -1.625) 2.979 0.804 ( 1.396 -1.070 -3.340) 3.775 0.836 ( -1.254 -1.115 0.766) 1.844 0.853 ( -0.493 -1.469 -0.483) 1.623 0.860 ( 0.986 0.053 0.060) 0.989 0.874 ( -0.328 2.171 0.368) 2.226 0.890 ( -1.442 0.510 1.360) 2.047 0.910 ( -0.497 0.702 -0.182) 0.879 0.917 ( 0.253 0.593 -0.932) 1.133 0.943 ( 2.146 3.214 -1.069) 4.010 1.002 ( 0.979 2.577 2.142) 3.491 1.054 ( 0.013 -0.493 -1.304) 1.394 1.081 ( -1.047 -0.588 1.218) 1.711 1.119 ( 0.837 -1.697 0.603) 1.986 1.126 ( 0.360 -0.199 0.833) 0.929 1.141 ( 0.783 0.998 0.679) 1.438 1.156 ( -1.092 2.772 -1.977) 3.576 1.162 ( -0.356 1.161 -2.487) 2.768 1.215 ( -0.413 0.523 1.291) 1.453 1.265 ( -0.421 1.001 -2.001) 2.277 1.283 ( 1.218 2.603 0.332) 2.893 1.313 ( -0.539 -1.434 -1.879) 2.425 1.324 ( 0.023 -0.455 0.347) 0.573 1.341 ( 1.102 0.902 -1.038) 1.762 1.419 ( 1.500 1.368 1.335) 2.429 1.440 ( -1.556 0.258 -0.101) 1.581 1.458 ( -0.521 -0.344 2.168) 2.256 1.495 ( 0.376 0.496 0.123) 0.634 1.503 ( 0.929 -0.515 -0.031) 1.063 1.514 ( -0.462 -1.321 -0.048) 1.401 1.560 ( -0.252 1.285 1.438) 1.945 1.587 ( -0.964 -2.676 -0.994) 3.013 1.605 ( 0.451 -1.048 0.285) 1.176 1.614 ( 0.296 -0.741 -0.175) 0.817 1.772 ( -0.454 -0.151 0.491) 0.686 1.786 ( 0.622 -1.499 0.475) 1.691 1.806 ( -0.027 0.888 -0.231) 0.918 1.841 ( -1.532 -0.405 -1.376) 2.099 2.068 ( -0.108 0.779 0.234) 0.821 2.089 ( -0.323 0.158 -1.495) 1.537 2.140 ( 0.404 0.420 2.895) 2.953 2.182 ( -0.443 -1.967 0.437) 2.063 2.194 ( 0.700 0.130 0.958) 1.193 2.215 ( -0.331 -0.821 -1.030) 1.358 2.259 ( 1.336 0.015 -1.269) 1.843 2.264 ( -0.668 0.743 -1.491) 1.795 2.338 ( -0.068 -0.498 1.154) 1.259 2.349 ( 0.293 0.451 0.160) 0.561 2.381 ( -2.015 -1.577 2.228) 3.392 2.433 ( 1.427 -1.936 -1.893) 3.061 2.442 ( -0.148 -1.320 0.753) 1.527 2.474 ( 0.062 -1.811 -1.763) 2.528 2.586 ( -0.004 1.356 1.149) 1.777 2.609 ( 0.632 0.657 -0.569) 1.075 2.661 ( -1.343 0.550 0.897) 1.706 2.672 ( 1.438 -0.120 0.799) 1.649 2.701 ( -0.715 -0.121 -0.921) 1.172 2.713 ( -0.881 -1.419 -0.816) 1.859 2.775 ( -0.243 0.968 0.700) 1.219 2.800 ( 0.776 0.503 -1.306) 1.600 2.831 ( -0.169 -1.100 0.157) 1.124 2.838 ( 0.742 -0.906 -0.416) 1.243 2.948 ( -0.091 0.491 -0.678) 0.842 2.955 ( -0.411 0.541 -1.352) 1.513 2.996 ( 1.447 -0.081 0.779) 1.645 3.014 ( -0.803 -0.517 -0.730) 1.202 3.040 ( 0.876 0.232 0.359) 0.975 3.044 ( -1.033 -0.644 0.176) 1.230 3.072 ( -1.081 -0.618 1.410) 1.881 3.093 ( 1.439 -2.415 -0.060) 2.812 3.257 ( -0.385 1.158 0.186) 1.234 3.273 ( 0.334 -0.017 -0.885) 0.946 3.306 ( 0.229 0.565 0.434) 0.748 3.311 ( -0.370 0.739 0.510) 0.971 3.323 ( -0.500 -0.301 0.709) 0.919 3.345 ( 0.401 0.513 -0.999) 1.192 3.402 ( 0.052 0.758 0.037) 0.760 3.416 ( 0.206 0.031 -1.240) 1.257 3.462 ( -1.365 -0.739 0.146) 1.559 3.467 ( 1.122 -0.691 -0.313) 1.355 3.508 ( 0.204 0.553 1.556) 1.664 3.527 ( -0.267 0.047 0.237) 0.360 6.376 ( -0.008 0.271 0.125) 0.298 6.381 ( -0.011 0.100 -0.297) 0.314 6.402 ( 0.307 0.208 0.363) 0.519 6.408 ( -0.313 -0.031 -0.184) 0.365 9.726 ( -0.170 0.542 0.157) 0.590 9.734 ( -0.024 0.354 -0.431) 0.558 9.765 ( 0.003 -0.670 0.364) 0.763 9.769 ( 0.190 -0.722 0.090) 0.752 10.038 ( -1.350 0.546 0.675) 1.605 10.052 ( 0.738 0.520 1.282) 1.568 10.057 ( 1.102 -0.462 -0.846) 1.464 10.081 ( -0.145 -0.271 -1.093) 1.136 10.165 ( 0.119 0.758 0.380) 0.856 10.179 ( 0.008 0.234 -0.695) 0.734 10.271 ( 0.002 0.840 0.447) 0.951 10.284 ( -0.428 -0.014 -0.599) 0.737 ======================= Grid point 62 (30/40) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( -1.122 3.857 2.887) 4.947 0.507 ( 0.932 5.818 1.855) 6.178 0.549 ( 2.582 3.796 -3.796) 5.957 0.577 ( 1.937 3.095 -2.665) 4.520 0.599 ( -4.793 -1.383 2.862) 5.751 0.661 ( -2.040 -1.406 1.032) 2.684 0.683 ( 1.894 -0.530 -0.055) 1.968 0.700 ( -1.008 0.265 0.266) 1.076 0.726 ( 0.216 -0.646 -1.801) 1.925 0.748 ( 0.128 -0.877 0.596) 1.068 0.802 ( 0.202 -1.065 0.512) 1.199 0.832 ( 3.000 -0.459 0.199) 3.042 0.836 ( 0.143 1.954 0.930) 2.169 0.838 ( 0.832 -0.518 -1.343) 1.663 0.874 ( 0.821 -0.794 -0.190) 1.158 0.890 ( 2.369 0.894 -1.278) 2.836 0.912 ( 1.556 1.575 1.085) 2.466 0.928 ( 1.894 -0.474 -0.453) 2.004 0.953 ( 2.840 0.185 -0.829) 2.964 0.989 ( 2.492 0.954 -1.278) 2.959 1.028 ( -2.127 1.708 0.421) 2.760 1.047 ( -0.929 0.246 -1.168) 1.512 1.071 ( 3.139 2.211 1.934) 4.299 1.086 ( -2.233 1.857 -0.335) 2.924 1.117 ( 0.053 -0.726 -0.176) 0.749 1.128 ( -0.717 -1.568 0.127) 1.729 1.159 ( -0.098 0.624 0.061) 0.635 1.209 ( 1.094 2.229 -1.351) 2.827 1.226 ( 0.150 -1.627 -0.026) 1.634 1.256 ( -0.614 1.389 0.977) 1.806 1.274 ( 1.509 0.945 -0.296) 1.805 1.290 ( -0.896 0.010 -0.773) 1.184 1.324 ( -1.184 1.003 1.118) 1.912 1.362 ( 1.806 -0.138 -2.722) 3.270 1.391 ( -2.101 1.012 -0.657) 2.422 1.414 ( -2.149 0.701 1.299) 2.607 1.458 ( 0.446 0.444 0.026) 0.630 1.469 ( -3.201 -0.596 -0.301) 3.270 1.498 ( -1.240 -1.161 -0.906) 1.926 1.507 ( -0.781 -1.166 0.520) 1.496 1.548 ( -0.611 -0.227 1.033) 1.222 1.579 ( 0.221 -1.851 1.062) 2.146 1.628 ( 1.618 0.650 -1.156) 2.092 1.638 ( 1.745 0.486 1.002) 2.070 1.762 ( -0.244 -0.026 0.552) 0.604 1.791 ( -0.228 1.011 0.070) 1.039 1.813 ( -0.148 -1.687 -1.275) 2.120 1.840 ( 1.941 -0.921 2.109) 3.010 2.066 ( -0.760 0.731 0.329) 1.105 2.081 ( 0.040 0.020 0.042) 0.061 2.122 ( -1.913 0.418 0.715) 2.085 2.156 ( -1.392 0.958 -1.029) 1.978 2.218 ( 0.307 -0.971 0.154) 1.029 2.227 ( 1.157 -1.884 0.144) 2.216 2.259 ( 0.637 0.840 -0.805) 1.327 2.289 ( 1.487 -0.670 -0.276) 1.654 2.315 ( -1.646 -0.608 0.196) 1.766 2.342 ( -1.311 -1.184 1.148) 2.106 2.372 ( 0.575 1.530 0.256) 1.655 2.451 ( 0.280 -1.088 -0.627) 1.286 2.452 ( 0.647 -1.036 0.913) 1.525 2.486 ( 1.025 -2.933 -0.745) 3.195 2.556 ( -1.642 1.207 0.265) 2.055 2.601 ( -0.780 -0.457 -0.905) 1.279 2.639 ( -0.643 0.494 0.301) 0.865 2.671 ( -0.834 0.126 1.470) 1.695 2.706 ( 0.424 -0.121 -0.518) 0.681 2.736 ( 1.556 -1.411 0.389) 2.136 2.776 ( -0.359 0.387 0.658) 0.844 2.794 ( -1.596 -1.072 -0.768) 2.070 2.829 ( 1.051 -0.197 -0.324) 1.117 2.851 ( 0.957 -0.726 -1.247) 1.732 2.932 ( -1.232 1.412 -0.133) 1.879 2.936 ( -0.831 0.023 -0.400) 0.923 2.979 ( -1.630 -1.019 -0.134) 1.927 3.002 ( -1.952 -1.103 -1.003) 2.456 3.028 ( -0.258 0.978 0.665) 1.211 3.044 ( -0.831 0.488 0.213) 0.987 3.060 ( -0.027 -0.545 -0.078) 0.551 3.088 ( -1.277 -2.380 -0.086) 2.702 3.233 ( -1.703 0.971 0.028) 1.960 3.273 ( -0.370 -0.771 0.579) 1.033 3.296 ( 0.181 0.769 0.279) 0.838 3.331 ( 0.519 0.475 1.349) 1.521 3.343 ( 1.488 0.606 -0.194) 1.619 3.357 ( 0.977 -0.562 -1.229) 1.668 3.388 ( -0.199 0.197 -0.166) 0.325 3.438 ( 1.439 -0.373 -0.534) 1.579 3.462 ( 0.687 0.938 -0.605) 1.310 3.502 ( 1.419 0.665 0.275) 1.591 3.511 ( 0.022 -0.299 1.249) 1.284 3.526 ( 0.661 0.624 -0.132) 0.918 6.377 ( 0.171 0.324 -0.037) 0.368 6.386 ( 0.443 0.031 -0.099) 0.455 6.402 ( -0.147 0.225 -0.144) 0.305 6.410 ( 0.245 -0.039 0.318) 0.403 9.728 ( 0.287 0.478 0.379) 0.674 9.737 ( 0.447 0.285 -0.248) 0.585 9.762 ( -0.218 -0.120 0.262) 0.362 9.770 ( -0.110 -0.288 -0.307) 0.435 10.010 ( -0.926 0.116 0.527) 1.072 10.048 ( -0.533 -1.135 -0.558) 1.373 10.090 ( 1.581 0.445 0.419) 1.695 10.105 ( 1.811 -0.493 -0.836) 2.055 10.170 ( 0.261 0.610 0.566) 0.872 10.177 ( 0.114 0.430 -0.911) 1.014 10.271 ( 0.213 1.183 0.361) 1.255 10.284 ( 0.114 0.472 0.154) 0.509 ======================= Grid point 63 (31/40) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 0.457 0.567 1.635) 1.790 0.509 ( -2.476 -0.222 1.439) 2.872 0.544 ( 1.129 4.949 0.975) 5.169 0.598 ( 1.710 2.138 0.472) 2.778 0.632 ( 2.323 -0.070 -2.601) 3.488 0.655 ( 0.297 0.064 0.697) 0.761 0.685 ( 2.447 0.079 0.238) 2.460 0.703 ( 0.317 1.148 -0.775) 1.420 0.733 ( 1.132 1.850 0.836) 2.324 0.773 ( 1.314 0.453 -0.430) 1.455 0.813 ( -0.948 2.374 0.974) 2.735 0.816 ( 0.666 -0.397 -0.027) 0.776 0.846 ( -1.168 -0.680 0.294) 1.383 0.876 ( -0.414 3.009 -0.210) 3.045 0.895 ( 2.043 0.671 0.077) 2.152 0.921 ( 0.870 -0.111 -0.504) 1.011 0.929 ( -1.057 1.406 -0.456) 1.817 0.975 ( 1.026 -0.331 0.976) 1.454 0.982 ( 1.775 0.008 -1.670) 2.437 0.995 ( 1.548 -0.339 -0.753) 1.755 1.035 ( 1.204 0.587 -0.514) 1.434 1.047 ( 0.311 -1.766 0.499) 1.862 1.052 ( 0.892 1.832 -0.935) 2.242 1.099 ( -1.309 -0.091 0.467) 1.392 1.116 ( -0.228 -0.805 -0.807) 1.163 1.135 ( -1.325 -0.596 0.494) 1.534 1.140 ( 0.345 -0.757 -1.126) 1.400 1.180 ( -0.366 -0.773 -0.428) 0.957 1.224 ( -0.242 -0.437 -0.542) 0.737 1.267 ( -1.669 1.859 1.139) 2.746 1.284 ( -1.249 -0.012 0.605) 1.388 1.303 ( 1.470 -0.656 1.765) 2.389 1.322 ( 1.695 2.818 1.410) 3.578 1.351 ( 0.416 -0.135 -2.480) 2.518 1.377 ( -1.244 -2.636 -0.657) 2.988 1.389 ( -0.746 1.400 -0.302) 1.615 1.418 ( -0.395 1.237 -0.427) 1.367 1.449 ( -0.478 -2.358 -0.334) 2.429 1.468 ( -1.955 0.506 0.416) 2.062 1.512 ( 0.267 0.235 1.051) 1.110 1.535 ( 0.206 1.762 -0.313) 1.802 1.595 ( 0.655 0.283 0.739) 1.027 1.658 ( 1.685 1.027 -1.294) 2.359 1.668 ( 0.433 1.275 1.210) 1.811 1.764 ( 0.007 0.329 0.010) 0.329 1.799 ( 1.472 0.304 -1.003) 1.807 1.815 ( 0.273 -0.941 0.517) 1.108 1.861 ( -0.703 -0.946 0.120) 1.185 2.046 ( -1.103 0.685 0.280) 1.328 2.069 ( -1.539 -0.404 0.017) 1.591 2.098 ( -0.055 0.598 0.062) 0.604 2.139 ( -0.317 0.062 -0.140) 0.353 2.216 ( -0.087 -1.016 0.310) 1.065 2.236 ( -0.012 -2.046 0.250) 2.061 2.267 ( -0.723 -0.621 0.436) 1.048 2.290 ( 0.314 -0.536 0.106) 0.630 2.316 ( 0.739 -1.356 0.349) 1.583 2.332 ( -0.470 -0.735 0.710) 1.125 2.379 ( 0.332 1.611 -0.871) 1.861 2.432 ( -2.798 -0.664 0.039) 2.876 2.463 ( 1.180 0.365 -0.068) 1.237 2.493 ( 0.648 0.201 -0.037) 0.680 2.550 ( -0.556 -1.860 0.615) 2.036 2.590 ( 0.195 -1.377 -1.036) 1.734 2.648 ( 1.214 0.197 -0.303) 1.267 2.669 ( -0.165 0.561 1.269) 1.398 2.703 ( -0.138 -1.994 -0.528) 2.067 2.705 ( -2.751 -1.136 -0.709) 3.059 2.775 ( -0.110 -0.468 0.712) 0.859 2.793 ( 0.622 -0.415 -0.069) 0.751 2.843 ( -0.556 -0.072 -0.886) 1.048 2.857 ( 1.124 0.418 -1.159) 1.667 2.910 ( -0.793 0.735 0.518) 1.199 2.929 ( 0.096 -0.719 0.521) 0.893 2.959 ( -0.441 -1.157 0.378) 1.294 2.964 ( -0.517 -0.331 -1.884) 1.981 3.002 ( -1.558 0.667 0.632) 1.809 3.024 ( -2.327 -1.767 -0.717) 3.009 3.041 ( -0.861 0.744 1.296) 1.724 3.074 ( -0.501 -0.327 -0.267) 0.655 3.218 ( 0.561 0.965 0.042) 1.117 3.276 ( 0.399 -1.259 0.507) 1.414 3.294 ( -0.823 0.931 0.377) 1.298 3.340 ( -0.665 -1.797 0.155) 1.923 3.353 ( 0.316 2.759 0.746) 2.876 3.375 ( 1.140 0.458 -0.464) 1.313 3.397 ( 0.741 -0.508 0.480) 1.018 3.457 ( 0.293 -1.238 -0.790) 1.497 3.469 ( 0.649 1.639 -0.800) 1.936 3.496 ( -0.764 0.860 0.650) 1.321 3.539 ( 1.703 1.449 -0.487) 2.289 3.555 ( 1.099 1.033 0.305) 1.539 6.384 ( 0.494 0.328 -0.056) 0.596 6.395 ( 0.432 -0.000 -0.139) 0.454 6.399 ( -0.095 0.324 -0.008) 0.338 6.413 ( -0.149 -0.123 0.184) 0.267 9.738 ( 0.413 0.663 0.294) 0.835 9.748 ( 0.572 0.361 -0.031) 0.677 9.762 ( -0.004 0.166 0.253) 0.302 9.764 ( -0.082 0.159 -0.488) 0.520 10.010 ( 0.195 -0.676 1.475) 1.634 10.042 ( 0.222 -1.506 -0.198) 1.535 10.115 ( 0.690 0.100 -0.077) 0.701 10.121 ( 0.516 -0.255 -1.176) 1.309 10.173 ( -0.006 0.567 -0.106) 0.577 10.183 ( 0.454 0.164 0.090) 0.491 10.277 ( 0.216 1.674 -0.547) 1.774 10.285 ( -0.079 1.173 0.491) 1.274 ======================= Grid point 64 (32/40) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( -0.016 0.899 1.442) 1.699 0.480 ( -0.376 0.363 0.425) 0.674 0.563 ( -1.331 3.256 1.498) 3.823 0.608 ( -0.290 0.739 -1.437) 1.642 0.650 ( 1.855 1.280 1.418) 2.663 0.680 ( -0.086 -0.962 0.304) 1.013 0.720 ( 0.773 2.298 0.325) 2.446 0.738 ( 0.331 1.428 -0.732) 1.639 0.748 ( 1.338 0.745 -0.313) 1.563 0.759 ( -1.245 2.101 -0.543) 2.502 0.795 ( -2.387 0.081 0.880) 2.545 0.837 ( 1.332 -0.237 -0.293) 1.384 0.851 ( 2.532 0.965 -1.618) 3.156 0.869 ( -1.185 1.467 1.218) 2.245 0.892 ( 0.267 2.052 -0.911) 2.261 0.908 ( -1.506 0.333 3.447) 3.776 0.939 ( 0.181 3.457 -1.344) 3.714 0.977 ( 1.234 -0.921 -1.312) 2.022 1.010 ( -0.060 -1.306 0.048) 1.308 1.020 ( 0.086 -0.287 0.456) 0.545 1.032 ( 0.061 -0.542 -0.787) 0.958 1.043 ( -0.820 -0.980 -0.890) 1.558 1.087 ( -0.056 1.058 0.307) 1.103 1.091 ( 1.488 -0.459 -0.559) 1.654 1.106 ( 0.333 -1.738 0.140) 1.775 1.129 ( 0.298 -0.461 -0.608) 0.819 1.148 ( 0.034 -0.020 -0.280) 0.283 1.149 ( -1.599 -1.083 -0.270) 1.950 1.224 ( 0.258 0.680 1.378) 1.559 1.242 ( -1.631 0.124 0.155) 1.643 1.276 ( 2.069 -0.279 0.903) 2.275 1.319 ( -2.079 -0.139 -2.298) 3.102 1.334 ( 0.377 0.001 0.548) 0.666 1.346 ( -0.941 -1.471 0.299) 1.772 1.363 ( 1.103 0.197 0.993) 1.497 1.389 ( 0.524 -0.272 -0.635) 0.867 1.429 ( -1.400 1.247 0.270) 1.894 1.437 ( 1.962 -0.526 -0.048) 2.032 1.474 ( 0.950 0.958 0.441) 1.419 1.483 ( -0.997 -0.350 -0.406) 1.132 1.570 ( 1.383 3.054 0.877) 3.466 1.591 ( -0.986 2.342 -0.741) 2.647 1.658 ( -1.897 1.245 0.807) 2.408 1.682 ( 1.231 0.825 -1.096) 1.843 1.766 ( 0.271 0.308 0.674) 0.789 1.797 ( -0.956 -0.058 -2.039) 2.252 1.821 ( -2.122 -0.160 1.535) 2.624 1.854 ( 2.073 -0.593 -0.914) 2.341 2.034 ( -0.114 0.044 0.503) 0.518 2.049 ( 0.060 -0.379 -0.657) 0.761 2.110 ( 0.580 -0.010 1.092) 1.236 2.131 ( -0.143 -0.197 -0.663) 0.706 2.225 ( 0.761 -1.176 0.731) 1.581 2.241 ( -0.538 -1.302 -0.400) 1.464 2.254 ( 0.665 -1.651 1.987) 2.668 2.286 ( -1.399 -1.859 -0.254) 2.340 2.317 ( -1.286 -0.438 0.792) 1.573 2.346 ( 2.419 -1.256 -1.088) 2.934 2.374 ( -0.502 1.438 0.156) 1.531 2.396 ( -0.174 -0.312 -1.022) 1.083 2.487 ( 0.351 0.605 0.262) 0.747 2.497 ( 0.286 0.660 -0.560) 0.912 2.534 ( -0.981 -1.499 2.173) 2.816 2.588 ( 0.460 -2.268 -1.709) 2.877 2.644 ( -1.167 0.284 0.158) 1.211 2.665 ( -0.480 -0.507 -0.978) 1.202 2.694 ( -0.209 -1.180 0.435) 1.275 2.706 ( 1.530 -1.040 -0.682) 1.972 2.770 ( -0.257 -0.844 0.755) 1.161 2.798 ( -0.020 -1.329 -1.008) 1.668 2.829 ( 0.007 1.178 0.480) 1.272 2.865 ( 0.357 1.612 -2.101) 2.672 2.904 ( -0.198 -0.049 1.407) 1.422 2.932 ( 0.165 -0.457 -0.872) 0.998 2.954 ( -0.701 -1.721 1.043) 2.131 2.973 ( 0.521 -1.446 -0.383) 1.584 2.980 ( -0.364 -0.709 0.110) 0.804 2.995 ( 0.479 0.051 -0.611) 0.778 3.031 ( -0.487 1.120 2.137) 2.461 3.066 ( 0.189 0.235 -0.725) 0.785 3.250 ( 2.172 0.927 0.403) 2.396 3.265 ( -1.484 0.977 -0.485) 1.842 3.291 ( 0.190 -0.715 0.615) 0.962 3.321 ( -0.013 -1.013 -1.537) 1.841 3.362 ( -0.456 1.327 2.072) 2.502 3.389 ( 0.229 0.429 0.071) 0.491 3.416 ( 0.778 -0.675 0.753) 1.276 3.437 ( -1.155 -0.171 -0.855) 1.447 3.483 ( -0.653 1.339 -0.044) 1.491 3.487 ( 0.762 1.145 -0.441) 1.444 3.557 ( -0.919 1.851 0.117) 2.069 3.565 ( 0.839 1.163 -0.403) 1.489 6.391 ( -0.164 0.246 0.087) 0.308 6.394 ( 0.167 0.439 -0.151) 0.493 6.404 ( -0.226 -0.127 0.196) 0.325 6.409 ( 0.195 -0.036 -0.184) 0.270 9.746 ( 0.235 0.758 0.055) 0.795 9.749 ( -0.260 0.721 -0.195) 0.791 9.760 ( -0.302 0.027 0.406) 0.507 9.769 ( 0.361 -0.076 -0.168) 0.405 10.024 ( 0.203 -0.779 1.892) 2.056 10.051 ( 0.555 -1.565 -0.033) 1.661 10.112 ( -0.703 0.025 -0.505) 0.866 10.123 ( 0.130 -0.097 -1.101) 1.113 10.174 ( -0.061 0.360 0.496) 0.616 10.185 ( 0.039 0.051 -0.387) 0.392 10.280 ( -0.377 1.742 -0.174) 1.790 10.281 ( 0.253 1.697 -0.263) 1.736 ======================= Grid point 65 (33/40) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 0.277 0.001 0.561) 0.625 0.491 ( -0.561 1.130 3.165) 3.407 0.523 ( -1.973 4.507 1.378) 5.109 0.605 ( 0.036 0.252 -1.746) 1.765 0.644 ( -2.453 1.193 -1.282) 3.014 0.664 ( -1.432 -1.464 0.016) 2.048 0.695 ( 0.330 0.028 0.003) 0.332 0.704 ( -1.980 0.067 -0.792) 2.134 0.744 ( -1.721 2.019 -0.047) 2.654 0.774 ( 0.411 1.547 0.682) 1.740 0.821 ( 1.707 1.899 -1.659) 3.045 0.837 ( 0.324 1.088 -0.112) 1.141 0.848 ( 1.496 0.738 -0.198) 1.680 0.866 ( -2.498 -0.396 1.628) 3.008 0.893 ( 0.354 1.830 -1.339) 2.295 0.910 ( -0.244 -1.202 0.646) 1.386 0.942 ( -0.113 2.872 -0.618) 2.940 0.967 ( -1.740 0.409 -0.368) 1.825 0.987 ( -2.747 -0.403 0.284) 2.791 1.003 ( -0.364 0.787 -2.634) 2.774 1.022 ( -0.954 -0.353 0.414) 1.099 1.044 ( -2.662 0.830 -0.440) 2.823 1.049 ( 0.246 -0.226 0.231) 0.406 1.095 ( -0.937 -1.500 1.529) 2.338 1.111 ( 0.517 0.110 -0.291) 0.604 1.129 ( 0.409 0.546 -0.526) 0.861 1.150 ( 2.743 -1.522 -0.551) 3.185 1.167 ( 0.799 -1.968 0.035) 2.124 1.214 ( -0.647 2.069 0.662) 2.266 1.264 ( -0.019 1.118 1.624) 1.972 1.294 ( 1.498 1.858 -1.359) 2.746 1.310 ( -0.677 -0.741 1.233) 1.590 1.322 ( 1.130 -1.096 0.231) 1.591 1.361 ( 0.942 0.379 0.186) 1.033 1.371 ( 0.476 -0.644 -1.198) 1.441 1.385 ( -1.909 0.409 -0.936) 2.165 1.418 ( 0.449 -0.201 -0.375) 0.618 1.447 ( 0.545 -2.061 -0.129) 2.136 1.481 ( 1.703 -0.400 -0.343) 1.783 1.523 ( 2.172 2.157 0.783) 3.160 1.544 ( -2.119 0.851 -1.223) 2.591 1.603 ( 0.274 2.217 0.707) 2.343 1.616 ( -2.169 -0.057 1.120) 2.442 1.680 ( -1.247 0.931 0.269) 1.579 1.770 ( -0.708 0.124 -0.370) 0.809 1.775 ( 0.120 0.585 0.141) 0.614 1.807 ( 0.566 0.191 1.242) 1.378 1.870 ( -0.232 -1.841 -0.432) 1.905 2.048 ( 0.866 0.986 0.105) 1.317 2.065 ( 1.952 -0.765 0.213) 2.107 2.107 ( -0.770 0.919 -0.380) 1.258 2.141 ( 0.972 -0.440 -0.382) 1.133 2.230 ( 0.013 -1.033 -0.695) 1.245 2.236 ( -1.303 -2.217 0.446) 2.610 2.265 ( 1.238 -1.187 0.693) 1.850 2.288 ( -0.920 -0.166 -0.429) 1.029 2.300 ( 0.959 -1.253 1.890) 2.462 2.354 ( -1.013 -1.164 -0.547) 1.637 2.379 ( 0.956 1.175 -1.007) 1.819 2.423 ( 2.672 0.097 0.634) 2.748 2.467 ( -1.677 0.604 -0.336) 1.814 2.495 ( -0.490 -0.526 -0.391) 0.818 2.541 ( -0.220 -1.599 1.822) 2.434 2.584 ( -0.413 -1.608 -1.643) 2.335 2.639 ( -0.310 -0.800 0.889) 1.235 2.652 ( 0.976 -0.561 1.278) 1.703 2.697 ( 1.065 1.022 -0.641) 1.609 2.733 ( 1.380 -1.012 -1.132) 2.051 2.774 ( 0.082 -0.848 0.908) 1.245 2.791 ( -0.311 -1.580 -0.304) 1.638 2.837 ( 0.013 0.753 0.281) 0.803 2.859 ( -0.364 1.190 -1.975) 2.334 2.913 ( 0.905 0.688 0.868) 1.430 2.932 ( 0.089 -0.705 -0.096) 0.717 2.943 ( 0.386 -1.458 -0.424) 1.567 2.977 ( 0.702 -1.700 -0.997) 2.092 2.995 ( 1.120 0.242 0.859) 1.433 3.021 ( 1.517 0.332 -0.005) 1.553 3.044 ( 0.801 -0.166 1.026) 1.312 3.076 ( 0.823 0.287 -0.592) 1.054 3.237 ( -0.530 1.121 -1.020) 1.606 3.285 ( -0.249 -1.407 -0.010) 1.429 3.295 ( 1.469 0.913 0.408) 1.777 3.330 ( 0.445 -0.147 -0.280) 0.546 3.349 ( -1.751 0.976 1.658) 2.601 3.388 ( -0.075 -0.007 -0.407) 0.414 3.411 ( -0.967 0.030 -0.819) 1.268 3.431 ( 0.207 -1.291 0.632) 1.453 3.464 ( -0.833 1.995 -0.384) 2.196 3.499 ( 0.491 0.322 0.340) 0.679 3.527 ( -1.737 2.280 0.211) 2.875 3.562 ( -1.126 0.420 -0.152) 1.212 6.383 ( -0.388 0.171 -0.072) 0.430 6.393 ( -0.445 -0.015 0.040) 0.447 6.399 ( 0.013 0.418 -0.011) 0.418 6.414 ( 0.158 -0.035 0.068) 0.176 9.743 ( -0.171 0.719 0.004) 0.739 9.747 ( -0.236 0.657 -0.015) 0.698 9.754 ( -0.455 0.159 0.433) 0.648 9.769 ( -0.199 -0.297 -0.401) 0.537 10.030 ( -0.267 -0.370 1.017) 1.114 10.055 ( -0.025 -1.336 -1.525) 2.028 10.091 ( -1.130 0.355 0.707) 1.379 10.116 ( -0.457 -0.446 -0.410) 0.759 10.169 ( -0.394 0.645 0.041) 0.757 10.189 ( 0.149 -0.078 -0.114) 0.203 10.268 ( -0.431 1.894 0.124) 1.946 10.291 ( 0.574 0.666 -0.001) 0.879 ======================= Grid point 66 (34/40) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( -3.319 3.643 2.353) 5.461 0.474 ( -2.589 6.097 2.935) 7.245 0.512 ( 1.792 2.504 -0.090) 3.080 0.598 ( 0.299 1.483 -2.720) 3.112 0.639 ( 2.875 0.892 -0.723) 3.096 0.656 ( -0.226 -1.062 0.348) 1.141 0.679 ( 0.282 -2.242 0.042) 2.260 0.699 ( -0.839 -0.868 0.120) 1.213 0.722 ( 0.879 0.544 -0.739) 1.271 0.772 ( -1.401 0.532 1.485) 2.110 0.813 ( -0.872 -0.521 -2.195) 2.418 0.825 ( -1.401 0.054 0.328) 1.440 0.845 ( -0.525 1.365 -0.870) 1.702 0.849 ( -2.761 -1.697 -0.893) 3.362 0.874 ( -1.080 -0.462 0.354) 1.227 0.896 ( 1.203 4.751 -1.608) 5.158 0.912 ( -2.963 3.544 1.459) 4.845 0.926 ( -1.603 -1.184 1.156) 2.304 0.941 ( -0.889 2.428 -1.509) 2.994 0.973 ( -2.918 -0.641 -0.128) 2.991 0.997 ( -1.029 -0.211 0.943) 1.412 1.041 ( 1.442 0.272 -0.220) 1.484 1.071 ( 1.487 -1.017 -0.347) 1.835 1.097 ( 0.359 -1.832 1.498) 2.394 1.108 ( -0.518 0.125 0.156) 0.555 1.130 ( -0.149 0.571 0.174) 0.615 1.180 ( 0.909 0.340 -0.966) 1.369 1.206 ( 0.091 2.519 -1.115) 2.757 1.218 ( 2.044 -0.140 -0.150) 2.055 1.255 ( -2.854 -0.360 1.057) 3.064 1.284 ( 0.603 -0.152 0.708) 0.942 1.305 ( -0.532 0.633 -1.892) 2.064 1.319 ( -0.481 0.613 -0.799) 1.116 1.356 ( 0.091 1.011 -1.232) 1.596 1.377 ( 1.197 1.676 -0.158) 2.065 1.412 ( 2.635 0.699 2.052) 3.412 1.443 ( 1.532 -1.193 0.064) 1.943 1.478 ( 1.588 -0.653 -0.274) 1.738 1.494 ( 0.096 -0.813 -0.385) 0.905 1.514 ( 0.090 -1.660 -0.476) 1.729 1.561 ( 0.712 2.709 0.798) 2.913 1.593 ( -0.851 -0.808 1.131) 1.630 1.595 ( -0.362 -1.353 -0.066) 1.402 1.647 ( -2.139 0.460 0.130) 2.192 1.765 ( 0.118 0.126 0.373) 0.411 1.785 ( 0.517 -0.194 0.252) 0.607 1.812 ( -0.434 -0.583 -0.803) 1.083 1.865 ( -0.349 -0.907 0.505) 1.095 2.069 ( 1.014 1.451 0.229) 1.785 2.090 ( -0.317 1.721 -0.307) 1.776 2.110 ( 1.378 -1.291 0.254) 1.905 2.156 ( 1.250 -0.077 -0.183) 1.265 2.212 ( -1.567 -1.903 1.333) 2.802 2.228 ( -0.006 -0.760 -0.824) 1.121 2.258 ( -0.700 0.217 -1.168) 1.378 2.297 ( -1.152 -0.373 -0.290) 1.245 2.310 ( 1.188 -1.356 0.642) 1.914 2.345 ( 0.289 -0.053 0.679) 0.740 2.388 ( 0.255 0.312 -0.305) 0.505 2.440 ( -0.631 -0.126 -0.068) 0.647 2.457 ( -1.500 -2.611 1.199) 3.242 2.483 ( 0.322 -1.927 -1.237) 2.312 2.549 ( 1.676 0.921 0.685) 2.031 2.585 ( 1.094 -0.690 0.164) 1.304 2.645 ( 0.970 0.505 -0.281) 1.129 2.683 ( -0.511 -0.758 1.465) 1.727 2.707 ( 0.455 0.425 -0.974) 1.156 2.748 ( -0.566 -1.225 -0.415) 1.411 2.779 ( -0.631 -0.028 0.787) 1.009 2.792 ( 1.846 0.436 -0.794) 2.056 2.822 ( -0.954 -0.035 0.140) 0.964 2.839 ( -0.495 -0.254 -0.940) 1.092 2.939 ( 1.121 -0.233 -0.647) 1.315 2.951 ( 1.742 0.807 -0.812) 2.085 2.961 ( 1.184 -0.102 0.424) 1.261 3.002 ( 2.110 -1.527 -1.149) 2.847 3.026 ( 1.332 -0.745 1.061) 1.859 3.042 ( 0.540 1.240 0.594) 1.477 3.059 ( 0.358 -1.473 -0.243) 1.535 3.082 ( -0.079 -0.556 0.253) 0.616 3.243 ( 1.336 1.160 -0.622) 1.876 3.285 ( -0.251 -0.687 -0.163) 0.749 3.297 ( -0.581 2.123 -0.005) 2.201 3.320 ( -1.283 -0.167 1.530) 2.004 3.336 ( -0.203 -1.113 0.593) 1.278 3.368 ( -1.458 0.359 -1.477) 2.106 3.398 ( -0.097 0.395 -0.483) 0.632 3.429 ( -0.503 -1.935 -0.141) 2.004 3.455 ( 0.163 2.593 -0.206) 2.607 3.500 ( -0.705 0.853 0.340) 1.157 3.515 ( -1.154 -0.667 0.669) 1.491 3.523 ( -1.024 0.148 0.417) 1.115 6.377 ( -0.174 0.199 -0.079) 0.276 6.386 ( -0.233 -0.138 -0.092) 0.286 6.398 ( -0.083 0.579 0.173) 0.611 6.414 ( -0.195 -0.088 0.023) 0.215 9.734 ( -0.624 0.611 -0.013) 0.874 9.741 ( -0.330 0.486 -0.475) 0.755 9.757 ( 0.572 0.027 0.667) 0.880 9.764 ( -0.044 -0.605 0.012) 0.607 10.031 ( 0.226 -0.011 0.625) 0.665 10.041 ( -0.037 -0.196 -1.807) 1.818 10.075 ( -1.298 0.025 1.465) 1.958 10.100 ( -0.981 -0.322 -0.380) 1.100 10.164 ( -0.160 0.851 0.152) 0.879 10.185 ( -0.278 -0.007 -0.538) 0.605 10.267 ( 0.094 1.403 0.390) 1.459 10.296 ( -0.156 -0.285 -0.365) 0.489 ======================= Grid point 67 (35/40) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -0.252 -3.236 3.696) 4.919 0.553 ( -0.252 3.236 3.696) 4.919 0.602 ( 0.513 -4.738 3.170) 5.724 0.602 ( 0.513 4.738 3.170) 5.724 0.632 ( 1.249 -1.334 -1.233) 2.205 0.632 ( 1.249 1.334 -1.233) 2.205 0.691 ( 0.239 -2.042 -1.334) 2.450 0.691 ( 0.239 2.042 -1.334) 2.450 0.721 ( -1.192 -0.736 -2.691) 3.034 0.721 ( -1.192 0.736 -2.691) 3.034 0.770 ( -0.491 -1.407 -1.362) 2.019 0.770 ( -0.491 1.407 -1.362) 2.019 0.816 ( -0.445 -1.296 0.980) 1.684 0.816 ( -0.445 1.296 0.980) 1.684 0.851 ( 0.182 -0.376 -1.591) 1.644 0.851 ( 0.182 0.376 -1.591) 1.644 0.914 ( -0.627 -0.862 0.976) 1.445 0.914 ( -0.627 0.862 0.976) 1.445 0.994 ( -0.064 -1.718 -1.207) 2.101 0.994 ( -0.064 1.718 -1.207) 2.101 1.040 ( 1.279 -1.840 0.489) 2.294 1.040 ( 1.279 1.840 0.489) 2.294 1.066 ( 0.523 -2.091 0.660) 2.254 1.066 ( 0.523 2.091 0.660) 2.254 1.144 ( -0.243 -1.375 1.585) 2.112 1.144 ( -0.243 1.375 1.585) 2.112 1.199 ( -0.553 -0.866 -2.391) 2.603 1.199 ( -0.553 0.866 -2.391) 2.603 1.233 ( 0.999 -2.429 0.249) 2.638 1.233 ( 0.999 2.429 0.249) 2.638 1.306 ( -0.739 -0.759 0.492) 1.167 1.306 ( -0.739 0.759 0.492) 1.167 1.337 ( 0.644 -1.300 -0.654) 1.592 1.337 ( 0.644 1.300 -0.654) 1.592 1.442 ( 0.514 -0.422 0.964) 1.171 1.442 ( 0.514 0.422 0.964) 1.171 1.465 ( -0.778 -1.901 0.858) 2.226 1.465 ( -0.778 1.901 0.858) 2.226 1.510 ( 0.533 -0.647 -0.489) 0.970 1.510 ( 0.533 0.647 -0.489) 0.970 1.554 ( -0.631 -0.196 -0.441) 0.795 1.554 ( -0.631 0.196 -0.441) 0.795 1.614 ( 0.246 -0.965 -0.008) 0.996 1.614 ( 0.246 0.965 -0.008) 0.996 1.766 ( -0.169 -0.269 0.384) 0.498 1.766 ( -0.169 0.269 0.384) 0.498 1.827 ( -0.511 -1.033 -0.352) 1.205 1.827 ( -0.511 1.033 -0.352) 1.205 2.085 ( -0.365 -0.653 -0.288) 0.802 2.085 ( -0.365 0.653 -0.288) 0.802 2.149 ( 0.214 -0.884 0.862) 1.253 2.149 ( 0.214 0.884 0.862) 1.253 2.204 ( -0.006 -0.829 0.519) 0.979 2.204 ( -0.006 0.829 0.519) 0.979 2.266 ( 0.453 -0.440 -1.020) 1.200 2.266 ( 0.453 0.440 -1.020) 1.200 2.333 ( -0.191 -0.576 1.458) 1.579 2.333 ( -0.191 0.576 1.458) 1.579 2.391 ( -0.318 -1.575 -0.229) 1.623 2.391 ( -0.318 1.575 -0.229) 1.623 2.445 ( 0.355 -0.866 -1.275) 1.582 2.445 ( 0.355 0.866 -1.275) 1.582 2.607 ( 0.354 -0.750 0.685) 1.076 2.607 ( 0.354 0.750 0.685) 1.076 2.672 ( -0.371 -0.252 0.692) 0.825 2.672 ( -0.371 0.252 0.692) 0.825 2.696 ( -0.227 -0.286 -1.259) 1.311 2.696 ( -0.227 0.286 -1.259) 1.311 2.803 ( -0.505 -1.571 0.263) 1.671 2.803 ( -0.505 1.571 0.263) 1.671 2.818 ( 0.705 -1.066 -0.888) 1.557 2.818 ( 0.705 1.066 -0.888) 1.557 2.966 ( -0.317 -0.282 -0.658) 0.783 2.966 ( -0.317 0.282 -0.658) 0.783 2.987 ( 0.688 -0.483 -0.083) 0.844 2.987 ( 0.688 0.483 -0.083) 0.844 3.045 ( -0.197 -0.295 0.554) 0.658 3.045 ( -0.197 0.295 0.554) 0.658 3.068 ( -0.013 -0.298 0.417) 0.512 3.068 ( -0.013 0.298 0.417) 0.512 3.270 ( -0.312 -0.460 0.128) 0.570 3.270 ( -0.312 0.460 0.128) 0.570 3.308 ( -0.191 -0.253 0.234) 0.394 3.308 ( -0.191 0.253 0.234) 0.394 3.338 ( 0.174 -0.824 -0.371) 0.920 3.338 ( 0.174 0.824 -0.371) 0.920 3.421 ( 0.792 -0.577 0.267) 1.016 3.421 ( 0.792 0.577 0.267) 1.016 3.454 ( -0.777 -0.404 -0.937) 1.283 3.454 ( -0.777 0.404 -0.937) 1.283 3.517 ( 0.184 -0.618 0.954) 1.151 3.517 ( 0.184 0.618 0.954) 1.151 6.381 ( 0.052 -0.143 -0.034) 0.156 6.381 ( 0.052 0.143 -0.034) 0.156 6.406 ( -0.068 -0.179 0.039) 0.195 6.406 ( -0.068 0.179 0.039) 0.195 9.736 ( -0.131 -0.305 -0.276) 0.432 9.736 ( -0.131 0.305 -0.276) 0.432 9.760 ( 0.123 -0.183 0.280) 0.357 9.760 ( 0.123 0.183 0.280) 0.357 10.046 ( -0.191 -0.403 0.265) 0.518 10.046 ( -0.191 0.403 0.265) 0.518 10.069 ( 0.282 -0.835 -0.338) 0.944 10.069 ( 0.282 0.835 -0.338) 0.944 10.178 ( 0.089 -0.368 -0.066) 0.384 10.178 ( 0.089 0.368 -0.066) 0.384 10.281 ( -0.160 -0.272 0.048) 0.320 10.281 ( -0.160 0.272 0.048) 0.320 ======================= Grid point 69 (36/40) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -3.036 -3.464 1.742) 4.925 0.506 ( -3.036 3.464 1.742) 4.925 0.609 ( -1.027 -2.874 0.551) 3.102 0.609 ( -1.027 2.874 0.551) 3.102 0.631 ( -0.673 -1.427 -0.307) 1.607 0.631 ( -0.673 1.427 -0.307) 1.607 0.701 ( 0.246 -2.123 -0.881) 2.312 0.701 ( 0.246 2.123 -0.881) 2.312 0.732 ( 2.882 -3.423 0.404) 4.493 0.732 ( 2.882 3.423 0.404) 4.493 0.777 ( 2.244 -3.701 -1.744) 4.666 0.777 ( 2.244 3.701 -1.744) 4.666 0.844 ( 2.001 -1.364 0.185) 2.429 0.844 ( 2.001 1.364 0.185) 2.429 0.884 ( 1.830 -1.697 0.797) 2.620 0.884 ( 1.830 1.697 0.797) 2.620 0.932 ( 2.328 -2.300 0.113) 3.275 0.932 ( 2.328 2.300 0.113) 3.275 0.983 ( -0.522 -2.863 -0.143) 2.913 0.983 ( -0.522 2.863 -0.143) 2.913 1.044 ( -0.099 -2.208 -0.554) 2.279 1.044 ( -0.099 2.208 -0.554) 2.279 1.085 ( 0.225 -0.753 -1.164) 1.405 1.085 ( 0.225 0.753 -1.164) 1.405 1.119 ( -1.410 -0.499 0.189) 1.508 1.119 ( -1.410 0.499 0.189) 1.508 1.190 ( -0.976 -1.932 0.057) 2.166 1.190 ( -0.976 1.932 0.057) 2.166 1.250 ( -0.796 -1.362 -0.455) 1.642 1.250 ( -0.796 1.362 -0.455) 1.642 1.296 ( 2.276 -1.164 0.231) 2.567 1.296 ( 2.276 1.164 0.231) 2.567 1.343 ( -0.519 -1.338 -0.400) 1.489 1.343 ( -0.519 1.338 -0.400) 1.489 1.422 ( -3.299 -2.798 0.627) 4.371 1.422 ( -3.299 2.798 0.627) 4.371 1.453 ( -0.418 -1.821 -0.339) 1.899 1.453 ( -0.418 1.821 -0.339) 1.899 1.500 ( -0.194 -2.078 -0.448) 2.134 1.500 ( -0.194 2.078 -0.448) 2.134 1.546 ( 0.245 -0.379 0.640) 0.783 1.546 ( 0.245 0.379 0.640) 0.783 1.646 ( 2.122 -0.313 -0.092) 2.147 1.646 ( 2.122 0.313 -0.092) 2.147 1.771 ( 0.494 -1.264 0.106) 1.361 1.771 ( 0.494 1.264 0.106) 1.361 1.820 ( -0.019 -1.300 0.935) 1.601 1.820 ( -0.019 1.300 0.935) 1.601 2.076 ( -0.621 -0.495 0.351) 0.868 2.076 ( -0.621 0.495 0.351) 0.868 2.146 ( -0.905 -1.885 0.000) 2.090 2.146 ( -0.905 1.885 0.000) 2.090 2.207 ( 0.211 -0.476 -0.189) 0.554 2.207 ( 0.211 0.476 -0.189) 0.554 2.276 ( 0.295 -0.667 -0.031) 0.730 2.276 ( 0.295 0.667 -0.031) 0.730 2.316 ( -1.051 -1.050 0.313) 1.518 2.316 ( -1.051 1.050 0.313) 1.518 2.412 ( 1.305 -2.365 0.438) 2.736 2.412 ( 1.305 2.365 0.438) 2.736 2.448 ( 0.805 -0.505 -0.785) 1.233 2.448 ( 0.805 0.505 -0.785) 1.233 2.584 ( -1.905 -1.247 -0.103) 2.279 2.584 ( -1.905 1.247 -0.103) 2.279 2.655 ( -0.707 -1.101 0.767) 1.516 2.655 ( -0.707 1.101 0.767) 1.516 2.715 ( 0.839 -0.836 -0.668) 1.360 2.715 ( 0.839 0.836 -0.668) 1.360 2.782 ( -1.341 -0.428 0.500) 1.494 2.782 ( -1.341 0.428 0.500) 1.494 2.836 ( 1.305 -0.667 -0.584) 1.578 2.836 ( 1.305 0.667 -0.584) 1.578 2.948 ( -1.105 -1.220 -0.233) 1.663 2.948 ( -1.105 1.220 -0.233) 1.663 2.970 ( -1.649 -1.714 -0.793) 2.507 2.970 ( -1.649 1.714 -0.793) 2.507 3.048 ( -1.090 -0.662 -0.405) 1.338 3.048 ( -1.090 0.662 -0.405) 1.338 3.058 ( 0.135 -0.939 0.918) 1.319 3.058 ( 0.135 0.939 0.918) 1.319 3.251 ( -1.491 -1.024 0.502) 1.878 3.251 ( -1.491 1.024 0.502) 1.878 3.311 ( 0.193 -0.919 0.938) 1.327 3.311 ( 0.193 0.919 0.938) 1.327 3.357 ( 1.645 -0.536 -1.047) 2.022 3.357 ( 1.645 0.536 -1.047) 2.022 3.414 ( 0.099 -1.974 -0.505) 2.040 3.414 ( 0.099 1.974 -0.505) 2.040 3.488 ( 1.519 -1.456 0.445) 2.151 3.488 ( 1.519 1.456 0.445) 2.151 3.523 ( 0.954 -0.863 0.086) 1.289 3.523 ( 0.954 0.863 0.086) 1.289 6.383 ( 0.277 -0.296 -0.129) 0.425 6.383 ( 0.277 0.296 -0.129) 0.425 6.407 ( 0.075 -0.245 0.152) 0.298 6.407 ( 0.075 0.245 0.152) 0.298 9.737 ( 0.341 -0.272 0.081) 0.443 9.737 ( 0.341 0.272 0.081) 0.443 9.764 ( 0.190 -0.260 -0.061) 0.328 9.764 ( 0.190 0.260 -0.061) 0.328 10.024 ( -1.103 -1.080 0.041) 1.544 10.024 ( -1.103 1.080 0.041) 1.544 10.097 ( 1.622 -0.331 -0.197) 1.667 10.097 ( 1.622 0.331 -0.197) 1.667 10.179 ( 0.141 -0.207 -0.165) 0.300 10.179 ( 0.141 0.207 -0.165) 0.300 10.285 ( 0.484 -0.274 0.239) 0.605 10.285 ( 0.484 0.274 0.239) 0.605 ======================= Grid point 71 (37/40) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( -0.811 -2.278 1.541) 2.867 0.479 ( -0.811 2.278 1.541) 2.867 0.602 ( 1.488 -1.901 -1.538) 2.862 0.602 ( 1.488 1.901 -1.538) 2.862 0.652 ( 0.816 -1.614 1.350) 2.257 0.652 ( 0.816 1.614 1.350) 2.257 0.696 ( 0.989 -1.606 -0.543) 1.963 0.696 ( 0.989 1.606 -0.543) 1.963 0.786 ( 1.478 -2.319 0.575) 2.809 0.786 ( 1.478 2.319 0.575) 2.809 0.816 ( 1.722 -2.713 0.420) 3.241 0.816 ( 1.722 2.713 0.420) 3.241 0.856 ( -0.731 -1.793 -0.111) 1.940 0.856 ( -0.731 1.793 -0.111) 1.940 0.925 ( 2.041 -1.917 -0.835) 2.922 0.925 ( 2.041 1.917 -0.835) 2.922 0.970 ( -0.234 -1.539 -1.310) 2.034 0.970 ( -0.234 1.539 -1.310) 2.034 0.983 ( 1.085 -1.719 1.708) 2.656 0.983 ( 1.085 1.719 1.708) 2.656 1.025 ( -0.731 -0.788 -0.044) 1.076 1.025 ( -0.731 0.788 -0.044) 1.076 1.081 ( -1.218 -0.765 -0.940) 1.718 1.081 ( -1.218 0.765 -0.940) 1.718 1.110 ( 1.484 -0.893 -1.119) 2.062 1.110 ( 1.484 0.893 -1.119) 2.062 1.152 ( -1.317 -1.454 0.208) 1.973 1.152 ( -1.317 1.454 0.208) 1.973 1.250 ( -0.320 -2.062 0.246) 2.101 1.250 ( -0.320 2.062 0.246) 2.101 1.307 ( -2.281 -1.331 1.421) 2.998 1.307 ( -2.281 1.331 1.421) 2.998 1.333 ( 0.035 -1.074 -1.035) 1.492 1.333 ( 0.035 1.074 -1.035) 1.492 1.380 ( -0.266 -2.833 -0.043) 2.846 1.380 ( -0.266 2.833 -0.043) 2.846 1.434 ( 0.030 -1.142 -0.422) 1.218 1.434 ( 0.030 1.142 -0.422) 1.218 1.497 ( -0.789 -1.879 0.029) 2.038 1.497 ( -0.789 1.879 0.029) 2.038 1.584 ( 3.045 -1.983 0.287) 3.645 1.584 ( 3.045 1.983 0.287) 3.645 1.678 ( 0.913 -0.411 0.103) 1.007 1.678 ( 0.913 0.411 0.103) 1.007 1.777 ( 0.158 -1.176 -0.368) 1.242 1.777 ( 0.158 1.176 -0.368) 1.242 1.832 ( 0.358 -1.736 0.580) 1.865 1.832 ( 0.358 1.736 0.580) 1.865 2.056 ( -1.369 -0.657 0.114) 1.523 2.056 ( -1.369 0.657 0.114) 1.523 2.124 ( -0.906 -1.651 -0.043) 1.884 2.124 ( -0.906 1.651 -0.043) 1.884 2.208 ( 0.050 -0.313 0.209) 0.380 2.208 ( 0.050 0.313 0.209) 0.380 2.270 ( -0.911 -1.004 0.873) 1.613 2.270 ( -0.911 1.004 0.873) 1.613 2.313 ( 0.492 -0.868 -0.398) 1.074 2.313 ( 0.492 0.868 -0.398) 1.074 2.410 ( -1.187 -1.522 -0.333) 1.959 2.410 ( -1.187 1.522 -0.333) 1.959 2.476 ( 1.654 -1.099 0.256) 2.002 2.476 ( 1.654 1.099 0.256) 2.002 2.557 ( -0.857 -1.776 -0.371) 2.006 2.557 ( -0.857 1.776 -0.371) 2.006 2.657 ( 0.466 -1.016 -0.463) 1.209 2.657 ( 0.466 1.016 -0.463) 1.209 2.690 ( -1.675 -0.947 0.301) 1.947 2.690 ( -1.675 0.947 0.301) 1.947 2.781 ( 0.188 -0.718 -0.234) 0.778 2.781 ( 0.188 0.718 -0.234) 0.778 2.857 ( 0.786 -0.858 0.541) 1.284 2.857 ( 0.786 0.858 0.541) 1.284 2.929 ( -0.232 -1.107 -0.563) 1.263 2.929 ( -0.232 1.107 -0.563) 1.263 2.939 ( -1.015 -1.078 -0.421) 1.539 2.939 ( -1.015 1.078 -0.421) 1.539 3.009 ( -1.941 -0.234 -0.498) 2.017 3.009 ( -1.941 0.234 -0.498) 2.017 3.062 ( -0.462 -0.984 0.860) 1.386 3.062 ( -0.462 0.984 0.860) 1.386 3.242 ( 0.622 -1.553 0.382) 1.716 3.242 ( 0.622 1.553 0.382) 1.716 3.309 ( -0.884 -0.926 0.746) 1.481 3.309 ( -0.884 0.926 0.746) 1.481 3.382 ( 1.022 -0.608 0.075) 1.192 3.382 ( 1.022 0.608 0.075) 1.192 3.420 ( 0.349 -2.469 -0.901) 2.652 3.420 ( 0.349 2.469 -0.901) 2.652 3.495 ( 0.186 -0.828 0.015) 0.849 3.495 ( 0.186 0.828 0.015) 0.849 3.561 ( 1.708 -0.495 -0.008) 1.779 3.561 ( 1.708 0.495 -0.008) 1.779 6.391 ( 0.531 -0.355 -0.135) 0.653 6.391 ( 0.531 0.355 -0.135) 0.653 6.407 ( -0.195 -0.396 0.128) 0.460 6.407 ( -0.195 0.396 0.128) 0.460 9.748 ( 0.581 -0.304 0.282) 0.714 9.748 ( 0.581 0.304 0.282) 0.714 9.765 ( -0.006 -0.085 -0.299) 0.311 9.765 ( -0.006 0.085 -0.299) 0.311 10.015 ( -0.031 -0.996 0.837) 1.301 10.015 ( -0.031 0.996 0.837) 1.301 10.118 ( 0.609 -0.166 -0.624) 0.888 10.118 ( 0.609 0.166 -0.624) 0.888 10.182 ( 0.133 -0.287 -0.101) 0.332 10.182 ( 0.133 0.287 -0.101) 0.332 10.296 ( 0.407 -0.182 -0.089) 0.454 10.296 ( 0.407 0.182 -0.089) 0.454 ======================= Grid point 73 (38/40) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( -0.122 -0.669 0.770) 1.028 0.477 ( -0.122 0.669 0.770) 1.028 0.624 ( -1.333 -1.186 -0.460) 1.843 0.624 ( -1.333 1.186 -0.460) 1.843 0.649 ( 1.150 -1.098 0.040) 1.591 0.649 ( 1.150 1.098 0.040) 1.591 0.740 ( 0.398 -0.292 0.763) 0.909 0.740 ( 0.398 0.292 0.763) 0.909 0.784 ( 0.499 -0.848 -0.610) 1.158 0.784 ( 0.499 0.848 -0.610) 1.158 0.830 ( -1.107 -1.684 0.692) 2.131 0.830 ( -1.107 1.684 0.692) 2.131 0.862 ( 1.612 -1.126 0.156) 1.973 0.862 ( 1.612 1.126 0.156) 1.973 0.910 ( -2.486 -0.850 1.405) 2.979 0.910 ( -2.486 0.850 1.405) 2.979 0.973 ( 1.381 -1.117 -2.306) 2.910 0.973 ( 1.381 1.117 -2.306) 2.910 1.012 ( -0.157 -0.634 0.829) 1.056 1.012 ( -0.157 0.634 0.829) 1.056 1.017 ( 0.734 -1.108 -0.990) 1.657 1.017 ( 0.734 1.108 -0.990) 1.657 1.076 ( 1.210 -0.328 -1.229) 1.756 1.076 ( 1.210 0.328 -1.229) 1.756 1.109 ( -1.996 -1.259 1.594) 2.848 1.109 ( -1.996 1.259 1.594) 2.848 1.151 ( 0.740 -0.062 -0.782) 1.079 1.151 ( 0.740 0.062 -0.782) 1.079 1.240 ( -0.014 -0.409 1.063) 1.139 1.240 ( -0.014 0.409 1.063) 1.139 1.287 ( 0.457 -1.786 -0.160) 1.850 1.287 ( 0.457 1.786 -0.160) 1.850 1.336 ( -0.257 -0.350 -0.149) 0.459 1.336 ( -0.257 0.350 -0.149) 0.459 1.360 ( -0.574 -1.002 -0.024) 1.155 1.360 ( -0.574 1.002 -0.024) 1.155 1.464 ( -0.457 -0.768 0.413) 0.984 1.464 ( -0.457 0.768 0.413) 0.984 1.471 ( 0.968 -0.987 -0.670) 1.536 1.471 ( 0.968 0.987 -0.670) 1.536 1.634 ( 1.062 -0.418 -0.442) 1.224 1.634 ( 1.062 0.418 -0.442) 1.224 1.671 ( -1.482 -1.315 0.495) 2.043 1.671 ( -1.482 1.315 0.495) 2.043 1.783 ( 0.450 -1.355 -0.051) 1.428 1.783 ( 0.450 1.355 -0.051) 1.428 1.829 ( -0.553 -1.288 -0.214) 1.418 1.829 ( -0.553 1.288 -0.214) 1.418 2.040 ( -0.005 -0.533 -0.067) 0.537 2.040 ( -0.005 0.533 -0.067) 0.537 2.116 ( 0.164 -0.836 0.105) 0.858 2.116 ( 0.164 0.836 0.105) 0.858 2.220 ( 0.583 -0.715 1.294) 1.590 2.220 ( 0.583 0.715 1.294) 1.590 2.250 ( -0.918 -1.266 -0.109) 1.567 2.250 ( -0.918 1.266 -0.109) 1.567 2.320 ( 0.047 -0.935 -0.131) 0.946 2.320 ( 0.047 0.935 -0.131) 0.946 2.393 ( 0.292 -0.353 -0.755) 0.883 2.393 ( 0.292 0.353 -0.755) 0.883 2.499 ( -0.103 -0.947 1.098) 1.454 2.499 ( -0.103 0.947 1.098) 1.454 2.537 ( -0.113 -2.250 -1.004) 2.466 2.537 ( -0.113 2.250 -1.004) 2.466 2.659 ( -0.847 -0.815 0.092) 1.179 2.659 ( -0.847 0.815 0.092) 1.179 2.683 ( 1.051 -0.716 -0.357) 1.321 2.683 ( 1.051 0.716 -0.357) 1.321 2.771 ( -0.363 -0.839 -0.735) 1.173 2.771 ( -0.363 0.839 -0.735) 1.173 2.873 ( 0.057 -2.217 1.580) 2.723 2.873 ( 0.057 2.217 1.580) 2.723 2.917 ( -0.132 -1.858 -1.207) 2.219 2.917 ( -0.132 1.858 -1.207) 2.219 2.935 ( -0.122 -0.299 -0.187) 0.373 2.935 ( -0.122 0.299 -0.187) 0.373 2.987 ( 0.394 -0.588 -0.318) 0.776 2.987 ( 0.394 0.588 -0.318) 0.776 3.059 ( -0.105 -1.051 0.951) 1.421 3.059 ( -0.105 1.051 0.951) 1.421 3.270 ( 1.090 -0.993 0.373) 1.521 3.270 ( 1.090 0.993 0.373) 1.521 3.288 ( -0.690 -1.344 -0.099) 1.514 3.288 ( -0.690 1.344 -0.099) 1.514 3.395 ( -0.034 -1.126 1.043) 1.536 3.395 ( -0.034 1.126 1.043) 1.536 3.416 ( -0.195 -1.758 -1.011) 2.037 3.416 ( -0.195 1.758 -1.011) 2.037 3.499 ( 0.031 -0.051 -0.182) 0.192 3.499 ( 0.031 0.051 -0.182) 0.192 3.577 ( -0.054 -0.109 -0.071) 0.141 3.577 ( -0.054 0.109 -0.071) 0.141 6.398 ( -0.293 -0.356 0.211) 0.506 6.398 ( -0.293 0.356 0.211) 0.506 6.404 ( 0.280 -0.400 -0.236) 0.542 6.404 ( 0.280 0.400 -0.236) 0.542 9.757 ( -0.086 -0.286 0.267) 0.401 9.757 ( -0.086 0.286 0.267) 0.401 9.763 ( 0.078 -0.456 -0.267) 0.534 9.763 ( 0.078 0.456 -0.267) 0.534 10.025 ( 0.402 -0.834 1.150) 1.476 10.025 ( 0.402 0.834 1.150) 1.476 10.117 ( -0.272 -0.410 -0.757) 0.903 10.117 ( -0.272 0.410 -0.757) 0.903 10.182 ( 0.004 -0.343 -0.113) 0.361 10.182 ( 0.004 0.343 -0.113) 0.361 10.298 ( -0.096 -0.032 -0.257) 0.277 10.298 ( -0.096 0.032 -0.257) 0.277 ======================= Grid point 75 (39/40) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( -0.202 -1.411 1.737) 2.247 0.478 ( -0.202 1.411 1.737) 2.247 0.586 ( -1.155 -1.747 -0.818) 2.248 0.586 ( -1.155 1.747 -0.818) 2.248 0.659 ( -0.860 -2.081 0.975) 2.453 0.659 ( -0.860 2.081 0.975) 2.453 0.697 ( -2.420 -1.891 -0.529) 3.116 0.697 ( -2.420 1.891 -0.529) 3.116 0.805 ( 0.190 -1.414 -1.043) 1.767 0.805 ( 0.190 1.414 -1.043) 1.767 0.834 ( 0.060 -2.020 -0.056) 2.021 0.834 ( 0.060 2.020 -0.056) 2.021 0.866 ( -1.364 -1.965 -0.817) 2.528 0.866 ( -1.364 1.965 -0.817) 2.528 0.880 ( -0.250 -1.914 1.674) 2.555 0.880 ( -0.250 1.914 1.674) 2.555 0.977 ( -0.921 -1.023 -1.010) 1.707 0.977 ( -0.921 1.023 -1.010) 1.707 1.003 ( 0.035 -0.773 0.098) 0.780 1.003 ( 0.035 0.773 0.098) 0.780 1.031 ( 1.007 -2.892 -1.459) 3.393 1.031 ( 1.007 2.892 -1.459) 3.393 1.060 ( -2.835 -1.436 1.458) 3.496 1.060 ( -2.835 1.436 1.458) 3.496 1.111 ( 2.648 -0.569 -1.579) 3.136 1.111 ( 2.648 0.569 -1.579) 3.136 1.147 ( -0.529 -0.522 0.540) 0.919 1.147 ( -0.529 0.522 0.540) 0.919 1.266 ( 1.743 -1.895 -0.764) 2.686 1.266 ( 1.743 1.895 -0.764) 2.686 1.295 ( -1.811 -0.237 1.925) 2.654 1.295 ( -1.811 0.237 1.925) 2.654 1.330 ( 2.107 -1.576 -0.704) 2.723 1.330 ( 2.107 1.576 -0.704) 2.723 1.382 ( 1.478 -2.264 -0.163) 2.708 1.382 ( 1.478 2.264 -0.163) 2.708 1.429 ( -0.806 -0.704 -0.101) 1.075 1.429 ( -0.806 0.704 -0.101) 1.075 1.505 ( 0.675 -1.946 -0.435) 2.105 1.505 ( 0.675 1.946 -0.435) 2.105 1.594 ( -2.867 -2.185 -0.275) 3.615 1.594 ( -2.867 2.185 -0.275) 3.615 1.664 ( -0.697 -2.498 0.895) 2.744 1.664 ( -0.697 2.498 0.895) 2.744 1.780 ( -0.384 -0.499 -0.688) 0.933 1.780 ( -0.384 0.499 -0.688) 0.933 1.825 ( 0.007 -1.841 1.142) 2.166 1.825 ( 0.007 1.841 1.142) 2.166 2.056 ( 1.536 -0.040 0.098) 1.540 2.056 ( 1.536 0.040 0.098) 1.540 2.127 ( 0.681 -0.866 -0.213) 1.122 2.127 ( 0.681 0.866 -0.213) 1.122 2.213 ( -0.720 -0.321 -0.166) 0.806 2.213 ( -0.720 0.321 -0.166) 0.806 2.266 ( 1.252 -1.288 1.283) 2.207 2.266 ( 1.252 1.288 1.283) 2.207 2.312 ( -0.501 -2.109 -0.470) 2.218 2.312 ( -0.501 2.109 -0.470) 2.218 2.411 ( 1.278 -1.363 -0.313) 1.894 2.411 ( 1.278 1.363 -0.313) 1.894 2.480 ( -1.820 -0.858 0.024) 2.012 2.480 ( -1.820 0.858 0.024) 2.012 2.546 ( 0.612 -1.852 0.179) 1.959 2.546 ( 0.612 1.852 0.179) 1.959 2.639 ( -0.158 -0.620 0.439) 0.776 2.639 ( -0.158 0.620 0.439) 0.776 2.715 ( 1.973 -0.826 -0.989) 2.357 2.715 ( 1.973 0.826 -0.989) 2.357 2.770 ( 0.124 -0.400 0.462) 0.623 2.770 ( 0.124 0.400 0.462) 0.623 2.865 ( -1.314 -1.410 0.282) 1.948 2.865 ( -1.314 1.410 0.282) 1.948 2.924 ( 1.017 -1.172 -0.658) 1.686 2.924 ( 1.017 1.172 -0.658) 1.686 2.935 ( 0.876 -1.179 -0.114) 1.473 2.935 ( 0.876 1.179 -0.114) 1.473 3.008 ( 1.394 -0.930 -0.252) 1.695 3.008 ( 1.394 0.930 -0.252) 1.695 3.068 ( 0.471 -1.152 0.453) 1.325 3.068 ( 0.471 1.152 0.453) 1.325 3.259 ( -0.322 -1.006 -0.734) 1.286 3.259 ( -0.322 1.006 -0.734) 1.286 3.309 ( 0.591 -0.955 1.189) 1.635 3.309 ( 0.591 0.955 1.189) 1.635 3.391 ( -0.634 -1.670 -0.741) 1.934 3.391 ( -0.634 1.670 -0.741) 1.934 3.403 ( -0.547 -0.666 0.157) 0.876 3.403 ( -0.547 0.666 0.157) 0.876 3.493 ( -0.383 -0.827 0.092) 0.916 3.493 ( -0.383 0.827 0.092) 0.916 3.560 ( -1.691 -0.817 0.068) 1.879 3.560 ( -1.691 0.817 0.068) 1.879 6.389 ( -0.470 -0.297 0.020) 0.556 6.389 ( -0.470 0.297 0.020) 0.556 6.409 ( 0.147 -0.450 -0.007) 0.473 6.409 ( 0.147 0.450 -0.007) 0.473 9.752 ( -0.346 -0.175 0.232) 0.451 9.752 ( -0.346 0.175 0.232) 0.451 9.761 ( -0.267 -0.510 -0.214) 0.614 9.761 ( -0.267 0.510 -0.214) 0.614 10.033 ( 0.066 -0.681 -0.042) 0.686 10.033 ( 0.066 0.681 -0.042) 0.686 10.104 ( -0.781 -0.762 -0.026) 1.091 10.104 ( -0.781 0.762 -0.026) 1.091 10.182 ( -0.026 -0.566 -0.089) 0.574 10.182 ( -0.026 0.566 -0.089) 0.574 10.293 ( -0.321 -0.577 0.093) 0.667 10.293 ( -0.321 0.577 0.093) 0.667 ======================= Grid point 77 (40/40) ======================= q-point: (-0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 1.842 -2.426 2.042) 3.667 0.500 ( 1.842 2.426 2.042) 3.667 0.574 ( -0.069 -3.145 1.376) 3.433 0.574 ( -0.069 3.145 1.376) 3.433 0.644 ( -0.551 -0.875 0.855) 1.342 0.644 ( -0.551 0.875 0.855) 1.342 0.678 ( 0.616 -1.827 -1.282) 2.316 0.678 ( 0.616 1.827 -1.282) 2.316 0.776 ( -2.259 -2.436 -1.998) 3.876 0.776 ( -2.259 2.436 -1.998) 3.876 0.792 ( -1.856 -2.435 -1.381) 3.359 0.792 ( -1.856 2.435 -1.381) 3.359 0.843 ( -1.410 -1.673 0.101) 2.191 0.843 ( -1.410 1.673 0.101) 2.191 0.885 ( -1.054 -2.307 0.483) 2.582 0.885 ( -1.054 2.307 0.483) 2.582 0.942 ( -2.196 -0.954 -0.375) 2.424 0.942 ( -2.196 0.954 -0.375) 2.424 0.999 ( 0.704 -2.747 -1.424) 3.174 0.999 ( 0.704 2.747 -1.424) 3.174 1.015 ( -1.261 -3.314 1.295) 3.775 1.015 ( -1.261 3.314 1.295) 3.775 1.059 ( 0.710 -3.498 0.393) 3.591 1.059 ( 0.710 3.498 0.393) 3.591 1.127 ( 0.437 -1.012 -0.042) 1.103 1.127 ( 0.437 1.012 -0.042) 1.103 1.187 ( 3.229 -1.333 -0.005) 3.494 1.187 ( 3.229 1.333 -0.005) 3.494 1.252 ( -2.638 -1.453 -0.172) 3.017 1.252 ( -2.638 1.453 -0.172) 3.017 1.298 ( 0.907 -1.098 -0.436) 1.489 1.298 ( 0.907 1.098 -0.436) 1.489 1.337 ( -0.270 -1.534 0.264) 1.580 1.337 ( -0.270 1.534 0.264) 1.580 1.421 ( 1.635 -1.476 0.478) 2.254 1.421 ( 1.635 1.476 0.478) 2.254 1.449 ( 1.826 -2.154 0.174) 2.829 1.449 ( 1.826 2.154 0.174) 2.829 1.496 ( -0.139 -0.558 -0.311) 0.654 1.496 ( -0.139 0.558 -0.311) 0.654 1.564 ( -0.414 -0.260 -0.411) 0.638 1.564 ( -0.414 0.260 -0.411) 0.638 1.639 ( -1.928 -2.007 0.365) 2.807 1.639 ( -1.928 2.007 0.366) 2.807 1.770 ( -0.379 -0.681 0.135) 0.791 1.770 ( -0.379 0.681 0.135) 0.791 1.833 ( 0.107 -2.056 0.281) 2.078 1.833 ( 0.107 2.056 0.281) 2.078 2.086 ( 0.810 -0.652 -0.239) 1.066 2.086 ( 0.810 0.652 -0.239) 1.066 2.137 ( 0.484 -2.273 0.482) 2.373 2.137 ( 0.484 2.273 0.482) 2.373 2.204 ( -0.228 -1.474 0.072) 1.493 2.204 ( -0.228 1.474 0.072) 1.493 2.275 ( -0.682 -1.289 -0.158) 1.467 2.275 ( -0.682 1.289 -0.158) 1.467 2.315 ( 0.952 -1.656 0.516) 1.978 2.315 ( 0.952 1.656 0.516) 1.978 2.414 ( -1.255 -1.720 0.422) 2.170 2.414 ( -1.255 1.720 0.422) 2.170 2.449 ( -0.489 -1.123 -0.974) 1.564 2.449 ( -0.489 1.123 -0.974) 1.564 2.570 ( 1.975 -0.879 0.593) 2.242 2.570 ( 1.975 0.879 0.593) 2.242 2.659 ( 1.116 -1.083 0.528) 1.642 2.659 ( 1.116 1.083 0.528) 1.642 2.723 ( -0.856 -1.020 -1.097) 1.725 2.723 ( -0.856 1.020 -1.097) 1.725 2.789 ( 1.540 -0.712 0.273) 1.718 2.789 ( 1.540 0.712 0.273) 1.718 2.832 ( -1.584 -0.650 -0.467) 1.775 2.832 ( -1.584 0.650 -0.467) 1.775 2.951 ( 1.926 -1.560 -0.521) 2.533 2.951 ( 1.926 1.560 -0.521) 2.533 2.963 ( 1.433 -0.265 -0.285) 1.485 2.963 ( 1.433 0.265 -0.285) 1.485 3.033 ( 0.991 -0.832 0.669) 1.456 3.033 ( 0.991 0.832 0.669) 1.456 3.070 ( -0.367 -1.072 -0.044) 1.134 3.070 ( -0.367 1.072 -0.044) 1.134 3.266 ( 1.004 -1.025 -0.428) 1.497 3.266 ( 1.004 1.025 -0.428) 1.497 3.308 ( -0.750 -0.979 1.299) 1.791 3.308 ( -0.750 0.979 1.299) 1.791 3.359 ( -1.513 -1.846 -1.256) 2.697 3.359 ( -1.513 1.846 -1.256) 2.697 3.406 ( 0.352 -0.931 -0.021) 0.996 3.406 ( 0.352 0.931 -0.021) 0.996 3.492 ( -0.418 -1.437 0.223) 1.513 3.492 ( -0.418 1.437 0.223) 1.513 3.517 ( -1.955 -0.693 0.438) 2.120 3.517 ( -1.955 0.693 0.438) 2.120 6.382 ( -0.176 -0.260 -0.034) 0.316 6.382 ( -0.176 0.260 -0.034) 0.316 6.409 ( -0.165 -0.441 0.047) 0.473 6.409 ( -0.165 0.441 0.047) 0.473 9.744 ( -0.437 -0.284 -0.401) 0.657 9.744 ( -0.437 0.284 -0.401) 0.657 9.757 ( -0.054 -0.130 0.442) 0.464 9.757 ( -0.054 0.130 0.442) 0.464 10.034 ( 0.456 -0.328 -0.577) 0.805 10.034 ( 0.456 0.328 -0.577) 0.805 10.087 ( -1.099 -0.849 0.435) 1.456 10.087 ( -1.099 0.849 0.435) 1.456 10.179 ( -0.180 -0.571 -0.134) 0.613 10.179 ( -0.180 0.571 -0.134) 0.613 10.287 ( -0.356 -0.676 0.144) 0.777 10.287 ( -0.356 0.676 0.144) 0.777 =================== 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 3/11664 10.0 5.210 6.587 5.879 0.000 0.234 0.000 3/11664 20.0 1.714 2.086 1.848 0.000 0.045 0.000 3/11664 30.0 0.994 1.191 1.049 0.000 0.020 0.000 3/11664 40.0 0.699 0.832 0.729 0.000 0.012 0.000 3/11664 50.0 0.541 0.642 0.560 0.000 0.009 0.000 3/11664 60.0 0.443 0.524 0.456 0.000 0.007 0.000 3/11664 70.0 0.376 0.443 0.385 0.000 0.005 0.000 3/11664 80.0 0.326 0.385 0.334 0.000 0.004 0.000 3/11664 90.0 0.289 0.340 0.295 0.000 0.004 0.000 3/11664 100.0 0.259 0.305 0.264 0.000 0.003 0.000 3/11664 110.0 0.235 0.277 0.239 0.000 0.003 0.000 3/11664 120.0 0.215 0.254 0.219 0.000 0.003 0.000 3/11664 130.0 0.199 0.234 0.202 0.000 0.003 0.000 3/11664 140.0 0.184 0.217 0.187 0.000 0.002 0.000 3/11664 150.0 0.172 0.203 0.175 0.000 0.002 0.000 3/11664 160.0 0.161 0.190 0.164 0.000 0.002 0.000 3/11664 170.0 0.152 0.179 0.154 0.000 0.002 0.000 3/11664 180.0 0.143 0.169 0.145 0.000 0.002 0.000 3/11664 190.0 0.136 0.160 0.138 0.000 0.002 0.000 3/11664 200.0 0.129 0.152 0.131 0.000 0.002 0.000 3/11664 210.0 0.123 0.145 0.125 0.000 0.002 0.000 3/11664 220.0 0.117 0.139 0.119 0.000 0.002 0.000 3/11664 230.0 0.112 0.133 0.114 0.000 0.001 0.000 3/11664 240.0 0.108 0.127 0.109 0.000 0.001 0.000 3/11664 250.0 0.103 0.122 0.105 0.000 0.001 0.000 3/11664 260.0 0.099 0.117 0.101 0.000 0.001 0.000 3/11664 270.0 0.096 0.113 0.097 0.000 0.001 0.000 3/11664 280.0 0.092 0.109 0.094 0.000 0.001 0.000 3/11664 290.0 0.089 0.105 0.090 0.000 0.001 0.000 3/11664 300.0 0.086 0.102 0.087 0.000 0.001 0.000 3/11664 310.0 0.083 0.099 0.085 0.000 0.001 0.000 3/11664 320.0 0.081 0.096 0.082 0.000 0.001 0.000 3/11664 330.0 0.078 0.093 0.080 0.000 0.001 0.000 3/11664 340.0 0.076 0.090 0.077 0.000 0.001 0.000 3/11664 350.0 0.074 0.088 0.075 0.000 0.001 0.000 3/11664 360.0 0.072 0.085 0.073 0.000 0.001 0.000 3/11664 370.0 0.070 0.083 0.071 0.000 0.001 0.000 3/11664 380.0 0.068 0.081 0.069 0.000 0.001 0.000 3/11664 390.0 0.067 0.079 0.067 0.000 0.001 0.000 3/11664 400.0 0.065 0.077 0.066 0.000 0.001 0.000 3/11664 410.0 0.063 0.075 0.064 0.000 0.001 0.000 3/11664 420.0 0.062 0.073 0.063 0.000 0.001 0.000 3/11664 430.0 0.060 0.072 0.061 0.000 0.001 0.000 3/11664 440.0 0.059 0.070 0.060 0.000 0.001 0.000 3/11664 450.0 0.058 0.069 0.059 0.000 0.001 0.000 3/11664 460.0 0.057 0.067 0.057 0.000 0.001 0.000 3/11664 470.0 0.055 0.066 0.056 0.000 0.001 0.000 3/11664 480.0 0.054 0.064 0.055 0.000 0.001 0.000 3/11664 490.0 0.053 0.063 0.054 0.000 0.001 0.000 3/11664 500.0 0.052 0.062 0.053 0.000 0.001 0.000 3/11664 510.0 0.051 0.061 0.052 0.000 0.001 0.000 3/11664 520.0 0.050 0.060 0.051 0.000 0.001 0.000 3/11664 530.0 0.049 0.058 0.050 0.000 0.001 0.000 3/11664 540.0 0.048 0.057 0.049 0.000 0.001 0.000 3/11664 550.0 0.047 0.056 0.048 0.000 0.001 0.000 3/11664 560.0 0.047 0.055 0.047 0.000 0.001 0.000 3/11664 570.0 0.046 0.054 0.046 0.000 0.001 0.000 3/11664 580.0 0.045 0.054 0.046 0.000 0.001 0.000 3/11664 590.0 0.044 0.053 0.045 0.000 0.001 0.000 3/11664 600.0 0.044 0.052 0.044 0.000 0.001 0.000 3/11664 610.0 0.043 0.051 0.043 0.000 0.001 0.000 3/11664 620.0 0.042 0.050 0.043 0.000 0.001 0.000 3/11664 630.0 0.042 0.049 0.042 0.000 0.001 0.000 3/11664 640.0 0.041 0.049 0.041 0.000 0.001 0.000 3/11664 650.0 0.040 0.048 0.041 0.000 0.001 0.000 3/11664 660.0 0.040 0.047 0.040 0.000 0.001 0.000 3/11664 670.0 0.039 0.047 0.040 0.000 0.001 0.000 3/11664 680.0 0.039 0.046 0.039 0.000 0.001 0.000 3/11664 690.0 0.038 0.045 0.039 0.000 0.001 0.000 3/11664 700.0 0.037 0.045 0.038 0.000 0.001 0.000 3/11664 710.0 0.037 0.044 0.037 0.000 0.001 0.000 3/11664 720.0 0.036 0.043 0.037 0.000 0.001 0.000 3/11664 730.0 0.036 0.043 0.036 0.000 0.001 0.000 3/11664 740.0 0.035 0.042 0.036 0.000 0.001 0.000 3/11664 750.0 0.035 0.042 0.036 0.000 0.001 0.000 3/11664 760.0 0.035 0.041 0.035 0.000 0.001 0.000 3/11664 770.0 0.034 0.041 0.035 0.000 0.001 0.000 3/11664 780.0 0.034 0.040 0.034 0.000 0.001 0.000 3/11664 790.0 0.033 0.040 0.034 0.000 0.001 0.000 3/11664 800.0 0.033 0.039 0.033 0.000 0.001 0.000 3/11664 810.0 0.032 0.039 0.033 0.000 0.001 0.000 3/11664 820.0 0.032 0.038 0.033 0.000 0.001 0.000 3/11664 830.0 0.032 0.038 0.032 0.000 0.001 0.000 3/11664 840.0 0.031 0.037 0.032 0.000 0.001 0.000 3/11664 850.0 0.031 0.037 0.031 0.000 0.001 0.000 3/11664 860.0 0.031 0.037 0.031 0.000 0.001 0.000 3/11664 870.0 0.030 0.036 0.031 0.000 0.001 0.000 3/11664 880.0 0.030 0.036 0.030 0.000 0.001 0.000 3/11664 890.0 0.030 0.035 0.030 0.000 0.001 0.000 3/11664 900.0 0.029 0.035 0.030 0.000 0.000 0.000 3/11664 910.0 0.029 0.035 0.029 0.000 0.000 0.000 3/11664 920.0 0.029 0.034 0.029 0.000 0.000 0.000 3/11664 930.0 0.028 0.034 0.029 0.000 0.000 0.000 3/11664 940.0 0.028 0.034 0.028 0.000 0.000 0.000 3/11664 950.0 0.028 0.033 0.028 0.000 0.000 0.000 3/11664 960.0 0.027 0.033 0.028 0.000 0.000 0.000 3/11664 970.0 0.027 0.033 0.028 0.000 0.000 0.000 3/11664 980.0 0.027 0.032 0.027 0.000 0.000 0.000 3/11664 990.0 0.027 0.032 0.027 0.000 0.000 0.000 3/11664 1000.0 0.026 0.032 0.027 0.000 0.000 0.000 3/11664 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:13:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|