----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 03:50:19]------------------------- 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 8.851150904571016 0.000000000000000 0.000000000000000 b 0.000000000000000 7.145199290000000 0.000000000000000 c -3.875997941268118 0.000000000000000 23.669990499795567 Atomic positions (fractional): *1 Sr 0.88998328717210 0.00312856955692 0.58489197338551 87.620 2 Sr 0.88998328717210 0.49687143044308 0.08489197338551 87.620 3 Sr 0.11001671282790 0.50312856955692 0.91510802661449 87.620 4 Sr 0.11001671282790 0.99687143044308 0.41510802661449 87.620 *5 Ca 0.74602135142960 0.51950131668171 0.75185226255315 40.078 *6 Ca 0.59897749272976 0.01243181665390 0.91521004584561 40.078 7 Ca 0.74602135142960 0.98049868331829 0.25185226255315 40.078 8 Ca 0.59897749272976 0.48756818334610 0.41521004584561 40.078 9 Ca 0.40102250727024 0.51243181665390 0.58478995415439 40.078 10 Ca 0.25397864857040 0.01950131668171 0.74814773744685 40.078 11 Ca 0.40102250727024 0.98756818334610 0.08478995415439 40.078 12 Ca 0.25397864857040 0.48049868331829 0.24814773744685 40.078 *13 I 0.01578831595879 0.25849665867334 0.80146882512702 126.904 *14 I 0.81851466515326 0.75859676295800 0.85954200997756 126.904 *15 I 0.87610119207100 0.24362631439641 0.97226001449454 126.904 16 I 0.01578831595879 0.24150334132666 0.30146882512702 126.904 17 I 0.81851466515326 0.74140323704200 0.35954200997756 126.904 18 I 0.87610119207100 0.25637368560359 0.47226001449454 126.904 *19 I 0.61398331646206 0.74464836211470 0.52055050180267 126.904 *20 I 0.67284370067046 0.27731408231416 0.64471526162341 126.904 *21 I 0.47788165780656 0.76484298938602 0.69146916264541 126.904 22 I 0.52211834219344 0.26484298938602 0.80853083735459 126.904 23 I 0.61398331646206 0.75535163788530 0.02055050180267 126.904 24 I 0.32715629932954 0.77731408231416 0.85528473837659 126.904 25 I 0.67284370067046 0.22268591768584 0.14471526162341 126.904 26 I 0.38601668353794 0.24464836211471 0.97944949819733 126.904 27 I 0.47788165780656 0.73515701061398 0.19146916264541 126.904 28 I 0.52211834219344 0.23515701061398 0.30853083735459 126.904 29 I 0.32715629932954 0.72268591768584 0.35528473837659 126.904 30 I 0.38601668353794 0.25535163788530 0.47944949819733 126.904 31 I 0.12389880792900 0.74362631439641 0.52773998550546 126.904 32 I 0.18148533484674 0.25859676295800 0.64045799002244 126.904 33 I 0.98421168404121 0.75849665867334 0.69853117487298 126.904 34 I 0.12389880792900 0.75637368560359 0.02773998550546 126.904 35 I 0.18148533484674 0.24140323704200 0.14045799002244 126.904 36 I 0.98421168404121 0.74150334132666 0.19853117487298 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.851150904571016 0.000000000000000 0.000000000000000 b 0.000000000000000 7.145199290000000 0.000000000000000 c -3.875997941268118 0.000000000000000 23.669990499795567 Atomic positions (fractional): *1 Sr 0.88998328717210 0.00312856955692 0.58489197338551 87.620 > 1 2 Sr 0.88998328717210 0.49687143044308 0.08489197338551 87.620 > 2 3 Sr 0.11001671282790 0.50312856955692 0.91510802661449 87.620 > 3 4 Sr 0.11001671282790 0.99687143044308 0.41510802661449 87.620 > 4 *5 Ca 0.74602135142960 0.51950131668171 0.75185226255315 40.078 > 5 *6 Ca 0.59897749272976 0.01243181665390 0.91521004584561 40.078 > 6 7 Ca 0.74602135142960 0.98049868331829 0.25185226255315 40.078 > 7 8 Ca 0.59897749272976 0.48756818334610 0.41521004584561 40.078 > 8 9 Ca 0.40102250727024 0.51243181665390 0.58478995415439 40.078 > 9 10 Ca 0.25397864857040 0.01950131668171 0.74814773744685 40.078 > 10 11 Ca 0.40102250727024 0.98756818334610 0.08478995415439 40.078 > 11 12 Ca 0.25397864857040 0.48049868331829 0.24814773744685 40.078 > 12 *13 I 0.01578831595879 0.25849665867334 0.80146882512702 126.904 > 13 *14 I 0.81851466515326 0.75859676295800 0.85954200997756 126.904 > 14 *15 I 0.87610119207100 0.24362631439641 0.97226001449454 126.904 > 15 16 I 0.01578831595879 0.24150334132666 0.30146882512702 126.904 > 16 17 I 0.81851466515326 0.74140323704200 0.35954200997756 126.904 > 17 18 I 0.87610119207100 0.25637368560359 0.47226001449454 126.904 > 18 *19 I 0.61398331646206 0.74464836211470 0.52055050180267 126.904 > 19 *20 I 0.67284370067046 0.27731408231416 0.64471526162341 126.904 > 20 *21 I 0.47788165780656 0.76484298938602 0.69146916264541 126.904 > 21 22 I 0.52211834219344 0.26484298938602 0.80853083735459 126.904 > 22 23 I 0.61398331646206 0.75535163788530 0.02055050180267 126.904 > 23 24 I 0.32715629932954 0.77731408231416 0.85528473837659 126.904 > 24 25 I 0.67284370067046 0.22268591768584 0.14471526162341 126.904 > 25 26 I 0.38601668353794 0.24464836211471 0.97944949819733 126.904 > 26 27 I 0.47788165780656 0.73515701061398 0.19146916264541 126.904 > 27 28 I 0.52211834219344 0.23515701061398 0.30853083735459 126.904 > 28 29 I 0.32715629932954 0.72268591768584 0.35528473837659 126.904 > 29 30 I 0.38601668353794 0.25535163788530 0.47944949819733 126.904 > 30 31 I 0.12389880792900 0.74362631439641 0.52773998550546 126.904 > 31 32 I 0.18148533484674 0.25859676295800 0.64045799002244 126.904 > 32 33 I 0.98421168404121 0.75849665867334 0.69853117487298 126.904 > 33 34 I 0.12389880792900 0.75637368560359 0.02773998550546 126.904 > 34 35 I 0.18148533484674 0.24140323704200 0.14045799002244 126.904 > 35 36 I 0.98421168404121 0.74150334132666 0.19853117487298 126.904 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.702301809142032 0.000000000000000 0.000000000000000 b 0.000000000000000 14.290398580000000 0.000000000000000 c -3.875997941268118 0.000000000000000 23.669990499795567 Atomic positions (fractional): *1 Sr 0.44499164358605 0.00156428477846 0.58489197338551 87.620 > 1 2 Sr 0.94499164358605 0.00156428477846 0.58489197338551 87.620 > 1 3 Sr 0.44499164358605 0.50156428477846 0.58489197338551 87.620 > 1 4 Sr 0.94499164358605 0.50156428477846 0.58489197338551 87.620 > 1 5 Sr 0.44499164358605 0.24843571522154 0.08489197338551 87.620 > 2 6 Sr 0.94499164358605 0.24843571522154 0.08489197338551 87.620 > 2 7 Sr 0.44499164358605 0.74843571522154 0.08489197338551 87.620 > 2 8 Sr 0.94499164358605 0.74843571522154 0.08489197338551 87.620 > 2 9 Sr 0.05500835641395 0.25156428477846 0.91510802661449 87.620 > 3 10 Sr 0.55500835641395 0.25156428477846 0.91510802661449 87.620 > 3 11 Sr 0.05500835641395 0.75156428477846 0.91510802661449 87.620 > 3 12 Sr 0.55500835641395 0.75156428477846 0.91510802661449 87.620 > 3 13 Sr 0.05500835641395 0.49843571522154 0.41510802661449 87.620 > 4 14 Sr 0.55500835641395 0.49843571522154 0.41510802661449 87.620 > 4 15 Sr 0.05500835641395 0.99843571522154 0.41510802661449 87.620 > 4 16 Sr 0.55500835641395 0.99843571522154 0.41510802661449 87.620 > 4 *17 Ca 0.37301067571480 0.25975065834085 0.75185226255315 40.078 > 5 18 Ca 0.87301067571480 0.25975065834085 0.75185226255315 40.078 > 5 19 Ca 0.37301067571480 0.75975065834085 0.75185226255315 40.078 > 5 20 Ca 0.87301067571480 0.75975065834085 0.75185226255315 40.078 > 5 *21 Ca 0.29948874636488 0.00621590832695 0.91521004584561 40.078 > 6 22 Ca 0.79948874636488 0.00621590832695 0.91521004584561 40.078 > 6 23 Ca 0.29948874636488 0.50621590832695 0.91521004584561 40.078 > 6 24 Ca 0.79948874636488 0.50621590832695 0.91521004584561 40.078 > 6 25 Ca 0.37301067571480 0.49024934165915 0.25185226255315 40.078 > 7 26 Ca 0.87301067571480 0.49024934165915 0.25185226255315 40.078 > 7 27 Ca 0.37301067571480 0.99024934165915 0.25185226255315 40.078 > 7 28 Ca 0.87301067571480 0.99024934165915 0.25185226255315 40.078 > 7 29 Ca 0.29948874636488 0.24378409167305 0.41521004584561 40.078 > 8 30 Ca 0.79948874636488 0.24378409167305 0.41521004584561 40.078 > 8 31 Ca 0.29948874636488 0.74378409167305 0.41521004584561 40.078 > 8 32 Ca 0.79948874636488 0.74378409167305 0.41521004584561 40.078 > 8 33 Ca 0.20051125363512 0.25621590832695 0.58478995415439 40.078 > 9 34 Ca 0.70051125363512 0.25621590832695 0.58478995415439 40.078 > 9 35 Ca 0.20051125363512 0.75621590832695 0.58478995415439 40.078 > 9 36 Ca 0.70051125363512 0.75621590832695 0.58478995415439 40.078 > 9 37 Ca 0.12698932428520 0.00975065834085 0.74814773744685 40.078 > 10 38 Ca 0.62698932428520 0.00975065834085 0.74814773744685 40.078 > 10 39 Ca 0.12698932428520 0.50975065834085 0.74814773744685 40.078 > 10 40 Ca 0.62698932428520 0.50975065834085 0.74814773744685 40.078 > 10 41 Ca 0.20051125363512 0.49378409167305 0.08478995415439 40.078 > 11 42 Ca 0.70051125363512 0.49378409167305 0.08478995415439 40.078 > 11 43 Ca 0.20051125363512 0.99378409167305 0.08478995415439 40.078 > 11 44 Ca 0.70051125363512 0.99378409167305 0.08478995415439 40.078 > 11 45 Ca 0.12698932428520 0.24024934165915 0.24814773744685 40.078 > 12 46 Ca 0.62698932428520 0.24024934165915 0.24814773744685 40.078 > 12 47 Ca 0.12698932428520 0.74024934165915 0.24814773744685 40.078 > 12 48 Ca 0.62698932428520 0.74024934165915 0.24814773744685 40.078 > 12 *49 I 0.00789415797940 0.12924832933667 0.80146882512702 126.904 > 13 50 I 0.50789415797940 0.12924832933667 0.80146882512702 126.904 > 13 51 I 0.00789415797940 0.62924832933667 0.80146882512702 126.904 > 13 52 I 0.50789415797940 0.62924832933667 0.80146882512702 126.904 > 13 *53 I 0.40925733257663 0.37929838147900 0.85954200997756 126.904 > 14 54 I 0.90925733257663 0.37929838147900 0.85954200997756 126.904 > 14 55 I 0.40925733257663 0.87929838147900 0.85954200997756 126.904 > 14 56 I 0.90925733257663 0.87929838147900 0.85954200997756 126.904 > 14 *57 I 0.43805059603550 0.12181315719820 0.97226001449454 126.904 > 15 58 I 0.93805059603550 0.12181315719820 0.97226001449454 126.904 > 15 59 I 0.43805059603550 0.62181315719820 0.97226001449454 126.904 > 15 60 I 0.93805059603550 0.62181315719820 0.97226001449454 126.904 > 15 61 I 0.00789415797940 0.12075167066333 0.30146882512702 126.904 > 16 62 I 0.50789415797940 0.12075167066333 0.30146882512702 126.904 > 16 63 I 0.00789415797940 0.62075167066333 0.30146882512702 126.904 > 16 64 I 0.50789415797940 0.62075167066333 0.30146882512702 126.904 > 16 65 I 0.40925733257663 0.37070161852100 0.35954200997756 126.904 > 17 66 I 0.90925733257663 0.37070161852100 0.35954200997756 126.904 > 17 67 I 0.40925733257663 0.87070161852100 0.35954200997756 126.904 > 17 68 I 0.90925733257663 0.87070161852100 0.35954200997756 126.904 > 17 69 I 0.43805059603550 0.12818684280180 0.47226001449454 126.904 > 18 70 I 0.93805059603550 0.12818684280180 0.47226001449454 126.904 > 18 71 I 0.43805059603550 0.62818684280180 0.47226001449454 126.904 > 18 72 I 0.93805059603550 0.62818684280180 0.47226001449454 126.904 > 18 *73 I 0.30699165823103 0.37232418105735 0.52055050180267 126.904 > 19 74 I 0.80699165823103 0.37232418105735 0.52055050180267 126.904 > 19 75 I 0.30699165823103 0.87232418105735 0.52055050180267 126.904 > 19 76 I 0.80699165823103 0.87232418105735 0.52055050180267 126.904 > 19 *77 I 0.33642185033523 0.13865704115708 0.64471526162341 126.904 > 20 78 I 0.83642185033523 0.13865704115708 0.64471526162341 126.904 > 20 79 I 0.33642185033523 0.63865704115708 0.64471526162341 126.904 > 20 80 I 0.83642185033523 0.63865704115708 0.64471526162341 126.904 > 20 *81 I 0.23894082890328 0.38242149469301 0.69146916264541 126.904 > 21 82 I 0.73894082890328 0.38242149469301 0.69146916264541 126.904 > 21 83 I 0.23894082890328 0.88242149469301 0.69146916264541 126.904 > 21 84 I 0.73894082890328 0.88242149469301 0.69146916264541 126.904 > 21 85 I 0.26105917109672 0.13242149469301 0.80853083735459 126.904 > 22 86 I 0.76105917109672 0.13242149469301 0.80853083735459 126.904 > 22 87 I 0.26105917109672 0.63242149469301 0.80853083735459 126.904 > 22 88 I 0.76105917109672 0.63242149469301 0.80853083735459 126.904 > 22 89 I 0.30699165823103 0.37767581894265 0.02055050180267 126.904 > 23 90 I 0.80699165823103 0.37767581894265 0.02055050180267 126.904 > 23 91 I 0.30699165823103 0.87767581894265 0.02055050180267 126.904 > 23 92 I 0.80699165823103 0.87767581894265 0.02055050180267 126.904 > 23 93 I 0.16357814966477 0.38865704115708 0.85528473837659 126.904 > 24 94 I 0.66357814966477 0.38865704115708 0.85528473837659 126.904 > 24 95 I 0.16357814966477 0.88865704115708 0.85528473837659 126.904 > 24 96 I 0.66357814966477 0.88865704115708 0.85528473837659 126.904 > 24 97 I 0.33642185033523 0.11134295884292 0.14471526162341 126.904 > 25 98 I 0.83642185033523 0.11134295884292 0.14471526162341 126.904 > 25 99 I 0.33642185033523 0.61134295884292 0.14471526162341 126.904 > 25 100 I 0.83642185033523 0.61134295884292 0.14471526162341 126.904 > 25 101 I 0.19300834176897 0.12232418105735 0.97944949819733 126.904 > 26 102 I 0.69300834176897 0.12232418105735 0.97944949819733 126.904 > 26 103 I 0.19300834176897 0.62232418105735 0.97944949819733 126.904 > 26 104 I 0.69300834176897 0.62232418105735 0.97944949819733 126.904 > 26 105 I 0.23894082890328 0.36757850530699 0.19146916264541 126.904 > 27 106 I 0.73894082890328 0.36757850530699 0.19146916264541 126.904 > 27 107 I 0.23894082890328 0.86757850530699 0.19146916264541 126.904 > 27 108 I 0.73894082890328 0.86757850530699 0.19146916264541 126.904 > 27 109 I 0.26105917109672 0.11757850530699 0.30853083735459 126.904 > 28 110 I 0.76105917109672 0.11757850530699 0.30853083735459 126.904 > 28 111 I 0.26105917109672 0.61757850530699 0.30853083735459 126.904 > 28 112 I 0.76105917109672 0.61757850530699 0.30853083735459 126.904 > 28 113 I 0.16357814966477 0.36134295884292 0.35528473837659 126.904 > 29 114 I 0.66357814966477 0.36134295884292 0.35528473837659 126.904 > 29 115 I 0.16357814966477 0.86134295884292 0.35528473837659 126.904 > 29 116 I 0.66357814966477 0.86134295884292 0.35528473837659 126.904 > 29 117 I 0.19300834176897 0.12767581894265 0.47944949819733 126.904 > 30 118 I 0.69300834176897 0.12767581894265 0.47944949819733 126.904 > 30 119 I 0.19300834176897 0.62767581894265 0.47944949819733 126.904 > 30 120 I 0.69300834176897 0.62767581894265 0.47944949819733 126.904 > 30 121 I 0.06194940396450 0.37181315719820 0.52773998550546 126.904 > 31 122 I 0.56194940396450 0.37181315719820 0.52773998550546 126.904 > 31 123 I 0.06194940396450 0.87181315719820 0.52773998550546 126.904 > 31 124 I 0.56194940396450 0.87181315719820 0.52773998550546 126.904 > 31 125 I 0.09074266742337 0.12929838147900 0.64045799002244 126.904 > 32 126 I 0.59074266742337 0.12929838147900 0.64045799002244 126.904 > 32 127 I 0.09074266742337 0.62929838147900 0.64045799002244 126.904 > 32 128 I 0.59074266742337 0.62929838147900 0.64045799002244 126.904 > 32 129 I 0.49210584202060 0.37924832933667 0.69853117487298 126.904 > 33 130 I 0.99210584202060 0.37924832933667 0.69853117487298 126.904 > 33 131 I 0.49210584202060 0.87924832933667 0.69853117487298 126.904 > 33 132 I 0.99210584202060 0.87924832933667 0.69853117487298 126.904 > 33 133 I 0.06194940396450 0.37818684280180 0.02773998550546 126.904 > 34 134 I 0.56194940396450 0.37818684280180 0.02773998550546 126.904 > 34 135 I 0.06194940396450 0.87818684280180 0.02773998550546 126.904 > 34 136 I 0.56194940396450 0.87818684280180 0.02773998550546 126.904 > 34 137 I 0.09074266742337 0.12070161852100 0.14045799002244 126.904 > 35 138 I 0.59074266742337 0.12070161852100 0.14045799002244 126.904 > 35 139 I 0.09074266742337 0.62070161852100 0.14045799002244 126.904 > 35 140 I 0.59074266742337 0.62070161852100 0.14045799002244 126.904 > 35 141 I 0.49210584202060 0.37075167066333 0.19853117487298 126.904 > 36 142 I 0.99210584202060 0.37075167066333 0.19853117487298 126.904 > 36 143 I 0.49210584202060 0.87075167066333 0.19853117487298 126.904 > 36 144 I 0.99210584202060 0.87075167066333 0.19853117487298 126.904 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9394955 0.0000000 0.0074058 0.0000000 3.8480726 0.0000000 0.0073703 0.0000000 3.8787521 -------------------------- Born effective charges -------------------------- 1 Sr 2.5134936 -0.0387576 0.0416726 -0.0190536 2.3720668 0.1830723 0.0340761 0.0427720 2.5781656 2 Sr 2.5134936 0.0387576 0.0416726 0.0190536 2.3720668 -0.1830723 0.0340761 -0.0427720 2.5781656 3 Sr 2.5134936 0.0387576 0.0416726 0.0190536 2.3720668 -0.1830723 0.0340761 -0.0427720 2.5781656 4 Sr 2.5134936 -0.0387576 0.0416726 -0.0190536 2.3720668 0.1830723 0.0340761 0.0427720 2.5781656 5 Ca 2.5203830 0.0437007 0.0700109 0.2952447 2.3533951 -0.1194859 0.0686081 0.0120489 2.4705561 6 Ca 2.4527473 0.0150382 -0.0045134 0.0119179 2.2717470 0.1601792 -0.0026864 0.0576760 2.5613301 7 Ca 2.5203830 -0.0437007 0.0700109 -0.2952447 2.3533951 0.1194859 0.0686081 -0.0120489 2.4705561 8 Ca 2.4527473 -0.0150382 -0.0045134 -0.0119179 2.2717470 -0.1601792 -0.0026864 -0.0576760 2.5613301 9 Ca 2.4527473 -0.0150382 -0.0045134 -0.0119179 2.2717470 -0.1601792 -0.0026864 -0.0576760 2.5613301 10 Ca 2.5203830 -0.0437007 0.0700109 -0.2952447 2.3533951 0.1194859 0.0686081 -0.0120489 2.4705561 11 Ca 2.4527473 0.0150382 -0.0045134 0.0119179 2.2717470 0.1601792 -0.0026864 0.0576760 2.5613301 12 Ca 2.5203830 0.0437007 0.0700109 0.2952447 2.3533951 -0.1194859 0.0686081 0.0120489 2.4705561 13 I -1.3298480 0.5821541 -0.0264186 0.5842517 -1.1564562 -0.2887103 -0.0520638 -0.2969373 -1.2083662 14 I -1.2416762 0.5543446 -0.0127380 0.5398879 -1.1788544 -0.4014741 -0.0140821 -0.3957805 -1.2727216 15 I -1.2850433 -0.5608993 -0.0194046 -0.5635254 -1.1579829 -0.3539307 0.0081176 -0.3488078 -1.2644046 16 I -1.3298480 -0.5821541 -0.0264186 -0.5842517 -1.1564562 0.2887103 -0.0520638 0.2969373 -1.2083662 17 I -1.2416762 -0.5543446 -0.0127380 -0.5398879 -1.1788544 0.4014741 -0.0140821 0.3957805 -1.2727216 18 I -1.2850433 0.5608993 -0.0194046 0.5635254 -1.1579829 0.3539307 0.0081176 0.3488078 -1.2644046 19 I -1.1959115 -0.4964801 0.0467661 -0.4879060 -1.1578283 -0.3625574 0.0670611 -0.3436612 -1.3192473 20 I -1.1965929 0.5363432 -0.0626570 0.4954917 -1.1734970 -0.3658576 -0.0709183 -0.3529925 -1.2913982 21 I -1.2375521 0.5498001 -0.0327179 0.5316186 -1.1725901 -0.3252025 -0.0381122 -0.3309429 -1.2539139 22 I -1.2375521 -0.5498001 -0.0327179 -0.5316186 -1.1725901 0.3252025 -0.0381122 0.3309429 -1.2539139 23 I -1.1959115 0.4964801 0.0467661 0.4879060 -1.1578283 0.3625574 0.0670611 0.3436612 -1.3192473 24 I -1.1965929 -0.5363432 -0.0626570 -0.4954917 -1.1734970 0.3658576 -0.0709183 0.3529925 -1.2913982 25 I -1.1965929 -0.5363432 -0.0626570 -0.4954917 -1.1734970 0.3658576 -0.0709183 0.3529925 -1.2913982 26 I -1.1959115 0.4964801 0.0467661 0.4879060 -1.1578283 0.3625574 0.0670611 0.3436612 -1.3192473 27 I -1.2375521 -0.5498001 -0.0327179 -0.5316186 -1.1725901 0.3252025 -0.0381122 0.3309429 -1.2539139 28 I -1.2375521 0.5498001 -0.0327179 0.5316186 -1.1725901 -0.3252025 -0.0381122 -0.3309429 -1.2539139 29 I -1.1965929 0.5363432 -0.0626570 0.4954917 -1.1734970 -0.3658576 -0.0709183 -0.3529925 -1.2913982 30 I -1.1959115 -0.4964801 0.0467661 -0.4879060 -1.1578283 -0.3625574 0.0670611 -0.3436612 -1.3192473 31 I -1.2850433 0.5608993 -0.0194046 0.5635254 -1.1579829 0.3539307 0.0081176 0.3488078 -1.2644046 32 I -1.2416762 -0.5543446 -0.0127380 -0.5398879 -1.1788544 0.4014741 -0.0140821 0.3957805 -1.2727216 33 I -1.3298480 -0.5821541 -0.0264186 -0.5842517 -1.1564562 0.2887103 -0.0520638 0.2969373 -1.2083662 34 I -1.2850433 -0.5608993 -0.0194046 -0.5635254 -1.1579829 -0.3539307 0.0081176 -0.3488078 -1.2644046 35 I -1.2416762 0.5543446 -0.0127380 0.5398879 -1.1788544 -0.4014741 -0.0140821 -0.3957805 -1.2727216 36 I -1.3298480 0.5821541 -0.0264186 0.5842517 -1.1564562 -0.2887103 -0.0520638 -0.2969373 -1.2083662 ---------------------------------------------------------------------------- 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) 234 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 280 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 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) 234 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 280 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 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, 33), data: (1296, 51) @ (51, 33) |-- (296, 280), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 234), 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, 33), data: (1296, 51) @ (51, 33) |-- (296, 280), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 234), 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: 1.794 Solver_block: 300 / 1120 - Time: 1.796 Solver_block: 400 / 1120 - Time: 1.789 Solver_block: 500 / 1120 - Time: 1.795 Solver_block: 600 / 1120 - Time: 1.788 Solver_block: 700 / 1120 - Time: 1.787 Solver_block: 800 / 1120 - Time: 1.794 Solver_block: 900 / 1120 - Time: 1.794 Solver_block: 1000 / 1120 - Time: 1.791 Solver_block: 1100 / 1120 - Time: 1.796 Solver_block: 1120 / 1120 - Time: 0.559 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 21.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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) 234 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 280 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 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) 234 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 280 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 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, 33), data: (1296, 51) @ (51, 33) |-- (296, 280), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 234), 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, 33), data: (1296, 51) @ (51, 33) |-- (296, 280), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 234), 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 03:51:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:51:43]------------------------- 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 8.851150904571016 0.000000000000000 0.000000000000000 b 0.000000000000000 7.145199290000000 0.000000000000000 c -3.875997941268118 0.000000000000000 23.669990499795567 Atomic positions (fractional): 1 Sr 0.88998328717210 0.00312856955692 0.58489197338551 87.620 2 Sr 0.88998328717210 0.49687143044308 0.08489197338551 87.620 3 Sr 0.11001671282790 0.50312856955692 0.91510802661449 87.620 4 Sr 0.11001671282790 0.99687143044308 0.41510802661449 87.620 5 Ca 0.74602135142960 0.51950131668171 0.75185226255315 40.078 6 Ca 0.59897749272976 0.01243181665390 0.91521004584561 40.078 7 Ca 0.74602135142960 0.98049868331829 0.25185226255315 40.078 8 Ca 0.59897749272976 0.48756818334610 0.41521004584561 40.078 9 Ca 0.40102250727024 0.51243181665390 0.58478995415439 40.078 10 Ca 0.25397864857040 0.01950131668171 0.74814773744685 40.078 11 Ca 0.40102250727024 0.98756818334610 0.08478995415439 40.078 12 Ca 0.25397864857040 0.48049868331829 0.24814773744685 40.078 13 I 0.01578831595879 0.25849665867334 0.80146882512702 126.904 14 I 0.81851466515326 0.75859676295800 0.85954200997756 126.904 15 I 0.87610119207100 0.24362631439641 0.97226001449454 126.904 16 I 0.01578831595879 0.24150334132666 0.30146882512702 126.904 17 I 0.81851466515326 0.74140323704200 0.35954200997756 126.904 18 I 0.87610119207100 0.25637368560359 0.47226001449454 126.904 19 I 0.61398331646206 0.74464836211470 0.52055050180267 126.904 20 I 0.67284370067046 0.27731408231416 0.64471526162341 126.904 21 I 0.47788165780656 0.76484298938602 0.69146916264541 126.904 22 I 0.52211834219344 0.26484298938602 0.80853083735459 126.904 23 I 0.61398331646206 0.75535163788530 0.02055050180267 126.904 24 I 0.32715629932954 0.77731408231416 0.85528473837659 126.904 25 I 0.67284370067046 0.22268591768584 0.14471526162341 126.904 26 I 0.38601668353794 0.24464836211471 0.97944949819733 126.904 27 I 0.47788165780656 0.73515701061398 0.19146916264541 126.904 28 I 0.52211834219344 0.23515701061398 0.30853083735459 126.904 29 I 0.32715629932954 0.72268591768584 0.35528473837659 126.904 30 I 0.38601668353794 0.25535163788530 0.47944949819733 126.904 31 I 0.12389880792900 0.74362631439641 0.52773998550546 126.904 32 I 0.18148533484674 0.25859676295800 0.64045799002244 126.904 33 I 0.98421168404121 0.75849665867334 0.69853117487298 126.904 34 I 0.12389880792900 0.75637368560359 0.02773998550546 126.904 35 I 0.18148533484674 0.24140323704200 0.14045799002244 126.904 36 I 0.98421168404121 0.74150334132666 0.19853117487298 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.702301809142032 0.000000000000000 0.000000000000000 b 0.000000000000000 14.290398580000000 0.000000000000000 c -3.875997941268118 0.000000000000000 23.669990499795567 Atomic positions (fractional): 1 Sr 0.44499164358605 0.00156428477846 0.58489197338551 87.620 > 1 2 Sr 0.94499164358605 0.00156428477846 0.58489197338551 87.620 > 1 3 Sr 0.44499164358605 0.50156428477846 0.58489197338551 87.620 > 1 4 Sr 0.94499164358605 0.50156428477846 0.58489197338551 87.620 > 1 5 Sr 0.44499164358605 0.24843571522154 0.08489197338551 87.620 > 5 6 Sr 0.94499164358605 0.24843571522154 0.08489197338551 87.620 > 5 7 Sr 0.44499164358605 0.74843571522154 0.08489197338551 87.620 > 5 8 Sr 0.94499164358605 0.74843571522154 0.08489197338551 87.620 > 5 9 Sr 0.05500835641395 0.25156428477846 0.91510802661449 87.620 > 9 10 Sr 0.55500835641395 0.25156428477846 0.91510802661449 87.620 > 9 11 Sr 0.05500835641395 0.75156428477846 0.91510802661449 87.620 > 9 12 Sr 0.55500835641395 0.75156428477846 0.91510802661449 87.620 > 9 13 Sr 0.05500835641395 0.49843571522154 0.41510802661449 87.620 > 13 14 Sr 0.55500835641395 0.49843571522154 0.41510802661449 87.620 > 13 15 Sr 0.05500835641395 0.99843571522154 0.41510802661449 87.620 > 13 16 Sr 0.55500835641395 0.99843571522154 0.41510802661449 87.620 > 13 17 Ca 0.37301067571480 0.25975065834085 0.75185226255315 40.078 > 17 18 Ca 0.87301067571480 0.25975065834085 0.75185226255315 40.078 > 17 19 Ca 0.37301067571480 0.75975065834085 0.75185226255315 40.078 > 17 20 Ca 0.87301067571480 0.75975065834085 0.75185226255315 40.078 > 17 21 Ca 0.29948874636488 0.00621590832695 0.91521004584561 40.078 > 21 22 Ca 0.79948874636488 0.00621590832695 0.91521004584561 40.078 > 21 23 Ca 0.29948874636488 0.50621590832695 0.91521004584561 40.078 > 21 24 Ca 0.79948874636488 0.50621590832695 0.91521004584561 40.078 > 21 25 Ca 0.37301067571480 0.49024934165915 0.25185226255315 40.078 > 25 26 Ca 0.87301067571480 0.49024934165915 0.25185226255315 40.078 > 25 27 Ca 0.37301067571480 0.99024934165915 0.25185226255315 40.078 > 25 28 Ca 0.87301067571480 0.99024934165915 0.25185226255315 40.078 > 25 29 Ca 0.29948874636488 0.24378409167305 0.41521004584561 40.078 > 29 30 Ca 0.79948874636488 0.24378409167305 0.41521004584561 40.078 > 29 31 Ca 0.29948874636488 0.74378409167305 0.41521004584561 40.078 > 29 32 Ca 0.79948874636488 0.74378409167305 0.41521004584561 40.078 > 29 33 Ca 0.20051125363512 0.25621590832695 0.58478995415439 40.078 > 33 34 Ca 0.70051125363512 0.25621590832695 0.58478995415439 40.078 > 33 35 Ca 0.20051125363512 0.75621590832695 0.58478995415439 40.078 > 33 36 Ca 0.70051125363512 0.75621590832695 0.58478995415439 40.078 > 33 37 Ca 0.12698932428520 0.00975065834085 0.74814773744685 40.078 > 37 38 Ca 0.62698932428520 0.00975065834085 0.74814773744685 40.078 > 37 39 Ca 0.12698932428520 0.50975065834085 0.74814773744685 40.078 > 37 40 Ca 0.62698932428520 0.50975065834085 0.74814773744685 40.078 > 37 41 Ca 0.20051125363512 0.49378409167305 0.08478995415439 40.078 > 41 42 Ca 0.70051125363512 0.49378409167305 0.08478995415439 40.078 > 41 43 Ca 0.20051125363512 0.99378409167305 0.08478995415439 40.078 > 41 44 Ca 0.70051125363512 0.99378409167305 0.08478995415439 40.078 > 41 45 Ca 0.12698932428520 0.24024934165915 0.24814773744685 40.078 > 45 46 Ca 0.62698932428520 0.24024934165915 0.24814773744685 40.078 > 45 47 Ca 0.12698932428520 0.74024934165915 0.24814773744685 40.078 > 45 48 Ca 0.62698932428520 0.74024934165915 0.24814773744685 40.078 > 45 49 I 0.00789415797940 0.12924832933667 0.80146882512702 126.904 > 49 50 I 0.50789415797940 0.12924832933667 0.80146882512702 126.904 > 49 51 I 0.00789415797940 0.62924832933667 0.80146882512702 126.904 > 49 52 I 0.50789415797940 0.62924832933667 0.80146882512702 126.904 > 49 53 I 0.40925733257663 0.37929838147900 0.85954200997756 126.904 > 53 54 I 0.90925733257663 0.37929838147900 0.85954200997756 126.904 > 53 55 I 0.40925733257663 0.87929838147900 0.85954200997756 126.904 > 53 56 I 0.90925733257663 0.87929838147900 0.85954200997756 126.904 > 53 57 I 0.43805059603550 0.12181315719820 0.97226001449454 126.904 > 57 58 I 0.93805059603550 0.12181315719820 0.97226001449454 126.904 > 57 59 I 0.43805059603550 0.62181315719820 0.97226001449454 126.904 > 57 60 I 0.93805059603550 0.62181315719820 0.97226001449454 126.904 > 57 61 I 0.00789415797940 0.12075167066333 0.30146882512702 126.904 > 61 62 I 0.50789415797940 0.12075167066333 0.30146882512702 126.904 > 61 63 I 0.00789415797940 0.62075167066333 0.30146882512702 126.904 > 61 64 I 0.50789415797940 0.62075167066333 0.30146882512702 126.904 > 61 65 I 0.40925733257663 0.37070161852100 0.35954200997756 126.904 > 65 66 I 0.90925733257663 0.37070161852100 0.35954200997756 126.904 > 65 67 I 0.40925733257663 0.87070161852100 0.35954200997756 126.904 > 65 68 I 0.90925733257663 0.87070161852100 0.35954200997756 126.904 > 65 69 I 0.43805059603550 0.12818684280180 0.47226001449454 126.904 > 69 70 I 0.93805059603550 0.12818684280180 0.47226001449454 126.904 > 69 71 I 0.43805059603550 0.62818684280180 0.47226001449454 126.904 > 69 72 I 0.93805059603550 0.62818684280180 0.47226001449454 126.904 > 69 73 I 0.30699165823103 0.37232418105735 0.52055050180267 126.904 > 73 74 I 0.80699165823103 0.37232418105735 0.52055050180267 126.904 > 73 75 I 0.30699165823103 0.87232418105735 0.52055050180267 126.904 > 73 76 I 0.80699165823103 0.87232418105735 0.52055050180267 126.904 > 73 77 I 0.33642185033523 0.13865704115708 0.64471526162341 126.904 > 77 78 I 0.83642185033523 0.13865704115708 0.64471526162341 126.904 > 77 79 I 0.33642185033523 0.63865704115708 0.64471526162341 126.904 > 77 80 I 0.83642185033523 0.63865704115708 0.64471526162341 126.904 > 77 81 I 0.23894082890328 0.38242149469301 0.69146916264541 126.904 > 81 82 I 0.73894082890328 0.38242149469301 0.69146916264541 126.904 > 81 83 I 0.23894082890328 0.88242149469301 0.69146916264541 126.904 > 81 84 I 0.73894082890328 0.88242149469301 0.69146916264541 126.904 > 81 85 I 0.26105917109672 0.13242149469301 0.80853083735459 126.904 > 85 86 I 0.76105917109672 0.13242149469301 0.80853083735459 126.904 > 85 87 I 0.26105917109672 0.63242149469301 0.80853083735459 126.904 > 85 88 I 0.76105917109672 0.63242149469301 0.80853083735459 126.904 > 85 89 I 0.30699165823103 0.37767581894265 0.02055050180267 126.904 > 89 90 I 0.80699165823103 0.37767581894265 0.02055050180267 126.904 > 89 91 I 0.30699165823103 0.87767581894265 0.02055050180267 126.904 > 89 92 I 0.80699165823103 0.87767581894265 0.02055050180267 126.904 > 89 93 I 0.16357814966477 0.38865704115708 0.85528473837659 126.904 > 93 94 I 0.66357814966477 0.38865704115708 0.85528473837659 126.904 > 93 95 I 0.16357814966477 0.88865704115708 0.85528473837659 126.904 > 93 96 I 0.66357814966477 0.88865704115708 0.85528473837659 126.904 > 93 97 I 0.33642185033523 0.11134295884292 0.14471526162341 126.904 > 97 98 I 0.83642185033523 0.11134295884292 0.14471526162341 126.904 > 97 99 I 0.33642185033523 0.61134295884292 0.14471526162341 126.904 > 97 100 I 0.83642185033523 0.61134295884292 0.14471526162341 126.904 > 97 101 I 0.19300834176897 0.12232418105735 0.97944949819733 126.904 > 101 102 I 0.69300834176897 0.12232418105735 0.97944949819733 126.904 > 101 103 I 0.19300834176897 0.62232418105735 0.97944949819733 126.904 > 101 104 I 0.69300834176897 0.62232418105735 0.97944949819733 126.904 > 101 105 I 0.23894082890328 0.36757850530699 0.19146916264541 126.904 > 105 106 I 0.73894082890328 0.36757850530699 0.19146916264541 126.904 > 105 107 I 0.23894082890328 0.86757850530699 0.19146916264541 126.904 > 105 108 I 0.73894082890328 0.86757850530699 0.19146916264541 126.904 > 105 109 I 0.26105917109672 0.11757850530699 0.30853083735459 126.904 > 109 110 I 0.76105917109672 0.11757850530699 0.30853083735459 126.904 > 109 111 I 0.26105917109672 0.61757850530699 0.30853083735459 126.904 > 109 112 I 0.76105917109672 0.61757850530699 0.30853083735459 126.904 > 109 113 I 0.16357814966477 0.36134295884292 0.35528473837659 126.904 > 113 114 I 0.66357814966477 0.36134295884292 0.35528473837659 126.904 > 113 115 I 0.16357814966477 0.86134295884292 0.35528473837659 126.904 > 113 116 I 0.66357814966477 0.86134295884292 0.35528473837659 126.904 > 113 117 I 0.19300834176897 0.12767581894265 0.47944949819733 126.904 > 117 118 I 0.69300834176897 0.12767581894265 0.47944949819733 126.904 > 117 119 I 0.19300834176897 0.62767581894265 0.47944949819733 126.904 > 117 120 I 0.69300834176897 0.62767581894265 0.47944949819733 126.904 > 117 121 I 0.06194940396450 0.37181315719820 0.52773998550546 126.904 > 121 122 I 0.56194940396450 0.37181315719820 0.52773998550546 126.904 > 121 123 I 0.06194940396450 0.87181315719820 0.52773998550546 126.904 > 121 124 I 0.56194940396450 0.87181315719820 0.52773998550546 126.904 > 121 125 I 0.09074266742337 0.12929838147900 0.64045799002244 126.904 > 125 126 I 0.59074266742337 0.12929838147900 0.64045799002244 126.904 > 125 127 I 0.09074266742337 0.62929838147900 0.64045799002244 126.904 > 125 128 I 0.59074266742337 0.62929838147900 0.64045799002244 126.904 > 125 129 I 0.49210584202060 0.37924832933667 0.69853117487298 126.904 > 129 130 I 0.99210584202060 0.37924832933667 0.69853117487298 126.904 > 129 131 I 0.49210584202060 0.87924832933667 0.69853117487298 126.904 > 129 132 I 0.99210584202060 0.87924832933667 0.69853117487298 126.904 > 129 133 I 0.06194940396450 0.37818684280180 0.02773998550546 126.904 > 133 134 I 0.56194940396450 0.37818684280180 0.02773998550546 126.904 > 133 135 I 0.06194940396450 0.87818684280180 0.02773998550546 126.904 > 133 136 I 0.56194940396450 0.87818684280180 0.02773998550546 126.904 > 133 137 I 0.09074266742337 0.12070161852100 0.14045799002244 126.904 > 137 138 I 0.59074266742337 0.12070161852100 0.14045799002244 126.904 > 137 139 I 0.09074266742337 0.62070161852100 0.14045799002244 126.904 > 137 140 I 0.59074266742337 0.62070161852100 0.14045799002244 126.904 > 137 141 I 0.49210584202060 0.37075167066333 0.19853117487298 126.904 > 141 142 I 0.99210584202060 0.37075167066333 0.19853117487298 126.904 > 141 143 I 0.49210584202060 0.87075167066333 0.19853117487298 126.904 > 141 144 I 0.99210584202060 0.87075167066333 0.19853117487298 126.904 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9394955 0.0000000 0.0074058 0.0000000 3.8480726 0.0000000 0.0073703 0.0000000 3.8787521 -------------------------- Born effective charges -------------------------- 1 Sr 2.5134936 -0.0387576 0.0416726 -0.0190536 2.3720668 0.1830723 0.0340761 0.0427720 2.5781656 2 Sr 2.5134936 0.0387576 0.0416726 0.0190536 2.3720668 -0.1830723 0.0340761 -0.0427720 2.5781656 3 Sr 2.5134936 0.0387576 0.0416726 0.0190536 2.3720668 -0.1830723 0.0340761 -0.0427720 2.5781656 4 Sr 2.5134936 -0.0387576 0.0416726 -0.0190536 2.3720668 0.1830723 0.0340761 0.0427720 2.5781656 5 Ca 2.5203830 0.0437007 0.0700109 0.2952447 2.3533951 -0.1194859 0.0686081 0.0120489 2.4705561 6 Ca 2.4527473 0.0150382 -0.0045134 0.0119179 2.2717470 0.1601792 -0.0026864 0.0576760 2.5613301 7 Ca 2.5203830 -0.0437007 0.0700109 -0.2952447 2.3533951 0.1194859 0.0686081 -0.0120489 2.4705561 8 Ca 2.4527473 -0.0150382 -0.0045134 -0.0119179 2.2717470 -0.1601792 -0.0026864 -0.0576760 2.5613301 9 Ca 2.4527473 -0.0150382 -0.0045134 -0.0119179 2.2717470 -0.1601792 -0.0026864 -0.0576760 2.5613301 10 Ca 2.5203830 -0.0437007 0.0700109 -0.2952447 2.3533951 0.1194859 0.0686081 -0.0120489 2.4705561 11 Ca 2.4527473 0.0150382 -0.0045134 0.0119179 2.2717470 0.1601792 -0.0026864 0.0576760 2.5613301 12 Ca 2.5203830 0.0437007 0.0700109 0.2952447 2.3533951 -0.1194859 0.0686081 0.0120489 2.4705561 13 I -1.3298480 0.5821541 -0.0264186 0.5842517 -1.1564562 -0.2887103 -0.0520638 -0.2969373 -1.2083662 14 I -1.2416762 0.5543446 -0.0127380 0.5398879 -1.1788544 -0.4014741 -0.0140821 -0.3957805 -1.2727216 15 I -1.2850433 -0.5608993 -0.0194046 -0.5635254 -1.1579829 -0.3539307 0.0081176 -0.3488078 -1.2644046 16 I -1.3298480 -0.5821541 -0.0264186 -0.5842517 -1.1564562 0.2887103 -0.0520638 0.2969373 -1.2083662 17 I -1.2416762 -0.5543446 -0.0127380 -0.5398879 -1.1788544 0.4014741 -0.0140821 0.3957805 -1.2727216 18 I -1.2850433 0.5608993 -0.0194046 0.5635254 -1.1579829 0.3539307 0.0081176 0.3488078 -1.2644046 19 I -1.1959115 -0.4964801 0.0467661 -0.4879060 -1.1578283 -0.3625574 0.0670611 -0.3436612 -1.3192473 20 I -1.1965929 0.5363432 -0.0626570 0.4954917 -1.1734970 -0.3658576 -0.0709183 -0.3529925 -1.2913982 21 I -1.2375521 0.5498001 -0.0327179 0.5316186 -1.1725901 -0.3252025 -0.0381122 -0.3309429 -1.2539139 22 I -1.2375521 -0.5498001 -0.0327179 -0.5316186 -1.1725901 0.3252025 -0.0381122 0.3309429 -1.2539139 23 I -1.1959115 0.4964801 0.0467661 0.4879060 -1.1578283 0.3625574 0.0670611 0.3436612 -1.3192473 24 I -1.1965929 -0.5363432 -0.0626570 -0.4954917 -1.1734970 0.3658576 -0.0709183 0.3529925 -1.2913982 25 I -1.1965929 -0.5363432 -0.0626570 -0.4954917 -1.1734970 0.3658576 -0.0709183 0.3529925 -1.2913982 26 I -1.1959115 0.4964801 0.0467661 0.4879060 -1.1578283 0.3625574 0.0670611 0.3436612 -1.3192473 27 I -1.2375521 -0.5498001 -0.0327179 -0.5316186 -1.1725901 0.3252025 -0.0381122 0.3309429 -1.2539139 28 I -1.2375521 0.5498001 -0.0327179 0.5316186 -1.1725901 -0.3252025 -0.0381122 -0.3309429 -1.2539139 29 I -1.1965929 0.5363432 -0.0626570 0.4954917 -1.1734970 -0.3658576 -0.0709183 -0.3529925 -1.2913982 30 I -1.1959115 -0.4964801 0.0467661 -0.4879060 -1.1578283 -0.3625574 0.0670611 -0.3436612 -1.3192473 31 I -1.2850433 0.5608993 -0.0194046 0.5635254 -1.1579829 0.3539307 0.0081176 0.3488078 -1.2644046 32 I -1.2416762 -0.5543446 -0.0127380 -0.5398879 -1.1788544 0.4014741 -0.0140821 0.3957805 -1.2727216 33 I -1.3298480 -0.5821541 -0.0264186 -0.5842517 -1.1564562 0.2887103 -0.0520638 0.2969373 -1.2083662 34 I -1.2850433 -0.5608993 -0.0194046 -0.5635254 -1.1579829 -0.3539307 0.0081176 -0.3488078 -1.2644046 35 I -1.2416762 0.5543446 -0.0127380 0.5398879 -1.1788544 -0.4014741 -0.0140821 -0.3957805 -1.2727216 36 I -1.3298480 0.5821541 -0.0264186 0.5842517 -1.1564562 -0.2887103 -0.0520638 -0.2969373 -1.2083662 ---------------------------------------------------------------------------- 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 21, 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 53, 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 77, 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zy) 0.00000001 (zy) 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 2026-01-09 03:52:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:52:45]------------------------- 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 8.851150904571016 0.000000000000000 0.000000000000000 b 0.000000000000000 7.145199290000000 0.000000000000000 c -3.875997941268118 0.000000000000000 23.669990499795567 Atomic positions (fractional): 1 Sr 0.88998328717210 0.00312856955692 0.58489197338551 87.620 2 Sr 0.88998328717210 0.49687143044308 0.08489197338551 87.620 3 Sr 0.11001671282790 0.50312856955692 0.91510802661449 87.620 4 Sr 0.11001671282790 0.99687143044308 0.41510802661449 87.620 5 Ca 0.74602135142960 0.51950131668171 0.75185226255315 40.078 6 Ca 0.59897749272976 0.01243181665390 0.91521004584561 40.078 7 Ca 0.74602135142960 0.98049868331829 0.25185226255315 40.078 8 Ca 0.59897749272976 0.48756818334610 0.41521004584561 40.078 9 Ca 0.40102250727024 0.51243181665390 0.58478995415439 40.078 10 Ca 0.25397864857040 0.01950131668171 0.74814773744685 40.078 11 Ca 0.40102250727024 0.98756818334610 0.08478995415439 40.078 12 Ca 0.25397864857040 0.48049868331829 0.24814773744685 40.078 13 I 0.01578831595879 0.25849665867334 0.80146882512702 126.904 14 I 0.81851466515326 0.75859676295800 0.85954200997756 126.904 15 I 0.87610119207100 0.24362631439641 0.97226001449454 126.904 16 I 0.01578831595879 0.24150334132666 0.30146882512702 126.904 17 I 0.81851466515326 0.74140323704200 0.35954200997756 126.904 18 I 0.87610119207100 0.25637368560359 0.47226001449454 126.904 19 I 0.61398331646206 0.74464836211470 0.52055050180267 126.904 20 I 0.67284370067046 0.27731408231416 0.64471526162341 126.904 21 I 0.47788165780656 0.76484298938602 0.69146916264541 126.904 22 I 0.52211834219344 0.26484298938602 0.80853083735459 126.904 23 I 0.61398331646206 0.75535163788530 0.02055050180267 126.904 24 I 0.32715629932954 0.77731408231416 0.85528473837659 126.904 25 I 0.67284370067046 0.22268591768584 0.14471526162341 126.904 26 I 0.38601668353794 0.24464836211471 0.97944949819733 126.904 27 I 0.47788165780656 0.73515701061398 0.19146916264541 126.904 28 I 0.52211834219344 0.23515701061398 0.30853083735459 126.904 29 I 0.32715629932954 0.72268591768584 0.35528473837659 126.904 30 I 0.38601668353794 0.25535163788530 0.47944949819733 126.904 31 I 0.12389880792900 0.74362631439641 0.52773998550546 126.904 32 I 0.18148533484674 0.25859676295800 0.64045799002244 126.904 33 I 0.98421168404121 0.75849665867334 0.69853117487298 126.904 34 I 0.12389880792900 0.75637368560359 0.02773998550546 126.904 35 I 0.18148533484674 0.24140323704200 0.14045799002244 126.904 36 I 0.98421168404121 0.74150334132666 0.19853117487298 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.702301809142032 0.000000000000000 0.000000000000000 b 0.000000000000000 14.290398580000000 0.000000000000000 c -3.875997941268118 0.000000000000000 23.669990499795567 Atomic positions (fractional): 1 Sr 0.44499164358605 0.00156428477846 0.58489197338551 87.620 > 1 2 Sr 0.94499164358605 0.00156428477846 0.58489197338551 87.620 > 1 3 Sr 0.44499164358605 0.50156428477846 0.58489197338551 87.620 > 1 4 Sr 0.94499164358605 0.50156428477846 0.58489197338551 87.620 > 1 5 Sr 0.44499164358605 0.24843571522154 0.08489197338551 87.620 > 5 6 Sr 0.94499164358605 0.24843571522154 0.08489197338551 87.620 > 5 7 Sr 0.44499164358605 0.74843571522154 0.08489197338551 87.620 > 5 8 Sr 0.94499164358605 0.74843571522154 0.08489197338551 87.620 > 5 9 Sr 0.05500835641395 0.25156428477846 0.91510802661449 87.620 > 9 10 Sr 0.55500835641395 0.25156428477846 0.91510802661449 87.620 > 9 11 Sr 0.05500835641395 0.75156428477846 0.91510802661449 87.620 > 9 12 Sr 0.55500835641395 0.75156428477846 0.91510802661449 87.620 > 9 13 Sr 0.05500835641395 0.49843571522154 0.41510802661449 87.620 > 13 14 Sr 0.55500835641395 0.49843571522154 0.41510802661449 87.620 > 13 15 Sr 0.05500835641395 0.99843571522154 0.41510802661449 87.620 > 13 16 Sr 0.55500835641395 0.99843571522154 0.41510802661449 87.620 > 13 17 Ca 0.37301067571480 0.25975065834085 0.75185226255315 40.078 > 17 18 Ca 0.87301067571480 0.25975065834085 0.75185226255315 40.078 > 17 19 Ca 0.37301067571480 0.75975065834085 0.75185226255315 40.078 > 17 20 Ca 0.87301067571480 0.75975065834085 0.75185226255315 40.078 > 17 21 Ca 0.29948874636488 0.00621590832695 0.91521004584561 40.078 > 21 22 Ca 0.79948874636488 0.00621590832695 0.91521004584561 40.078 > 21 23 Ca 0.29948874636488 0.50621590832695 0.91521004584561 40.078 > 21 24 Ca 0.79948874636488 0.50621590832695 0.91521004584561 40.078 > 21 25 Ca 0.37301067571480 0.49024934165915 0.25185226255315 40.078 > 25 26 Ca 0.87301067571480 0.49024934165915 0.25185226255315 40.078 > 25 27 Ca 0.37301067571480 0.99024934165915 0.25185226255315 40.078 > 25 28 Ca 0.87301067571480 0.99024934165915 0.25185226255315 40.078 > 25 29 Ca 0.29948874636488 0.24378409167305 0.41521004584561 40.078 > 29 30 Ca 0.79948874636488 0.24378409167305 0.41521004584561 40.078 > 29 31 Ca 0.29948874636488 0.74378409167305 0.41521004584561 40.078 > 29 32 Ca 0.79948874636488 0.74378409167305 0.41521004584561 40.078 > 29 33 Ca 0.20051125363512 0.25621590832695 0.58478995415439 40.078 > 33 34 Ca 0.70051125363512 0.25621590832695 0.58478995415439 40.078 > 33 35 Ca 0.20051125363512 0.75621590832695 0.58478995415439 40.078 > 33 36 Ca 0.70051125363512 0.75621590832695 0.58478995415439 40.078 > 33 37 Ca 0.12698932428520 0.00975065834085 0.74814773744685 40.078 > 37 38 Ca 0.62698932428520 0.00975065834085 0.74814773744685 40.078 > 37 39 Ca 0.12698932428520 0.50975065834085 0.74814773744685 40.078 > 37 40 Ca 0.62698932428520 0.50975065834085 0.74814773744685 40.078 > 37 41 Ca 0.20051125363512 0.49378409167305 0.08478995415439 40.078 > 41 42 Ca 0.70051125363512 0.49378409167305 0.08478995415439 40.078 > 41 43 Ca 0.20051125363512 0.99378409167305 0.08478995415439 40.078 > 41 44 Ca 0.70051125363512 0.99378409167305 0.08478995415439 40.078 > 41 45 Ca 0.12698932428520 0.24024934165915 0.24814773744685 40.078 > 45 46 Ca 0.62698932428520 0.24024934165915 0.24814773744685 40.078 > 45 47 Ca 0.12698932428520 0.74024934165915 0.24814773744685 40.078 > 45 48 Ca 0.62698932428520 0.74024934165915 0.24814773744685 40.078 > 45 49 I 0.00789415797940 0.12924832933667 0.80146882512702 126.904 > 49 50 I 0.50789415797940 0.12924832933667 0.80146882512702 126.904 > 49 51 I 0.00789415797940 0.62924832933667 0.80146882512702 126.904 > 49 52 I 0.50789415797940 0.62924832933667 0.80146882512702 126.904 > 49 53 I 0.40925733257663 0.37929838147900 0.85954200997756 126.904 > 53 54 I 0.90925733257663 0.37929838147900 0.85954200997756 126.904 > 53 55 I 0.40925733257663 0.87929838147900 0.85954200997756 126.904 > 53 56 I 0.90925733257663 0.87929838147900 0.85954200997756 126.904 > 53 57 I 0.43805059603550 0.12181315719820 0.97226001449454 126.904 > 57 58 I 0.93805059603550 0.12181315719820 0.97226001449454 126.904 > 57 59 I 0.43805059603550 0.62181315719820 0.97226001449454 126.904 > 57 60 I 0.93805059603550 0.62181315719820 0.97226001449454 126.904 > 57 61 I 0.00789415797940 0.12075167066333 0.30146882512702 126.904 > 61 62 I 0.50789415797940 0.12075167066333 0.30146882512702 126.904 > 61 63 I 0.00789415797940 0.62075167066333 0.30146882512702 126.904 > 61 64 I 0.50789415797940 0.62075167066333 0.30146882512702 126.904 > 61 65 I 0.40925733257663 0.37070161852100 0.35954200997756 126.904 > 65 66 I 0.90925733257663 0.37070161852100 0.35954200997756 126.904 > 65 67 I 0.40925733257663 0.87070161852100 0.35954200997756 126.904 > 65 68 I 0.90925733257663 0.87070161852100 0.35954200997756 126.904 > 65 69 I 0.43805059603550 0.12818684280180 0.47226001449454 126.904 > 69 70 I 0.93805059603550 0.12818684280180 0.47226001449454 126.904 > 69 71 I 0.43805059603550 0.62818684280180 0.47226001449454 126.904 > 69 72 I 0.93805059603550 0.62818684280180 0.47226001449454 126.904 > 69 73 I 0.30699165823103 0.37232418105735 0.52055050180267 126.904 > 73 74 I 0.80699165823103 0.37232418105735 0.52055050180267 126.904 > 73 75 I 0.30699165823103 0.87232418105735 0.52055050180267 126.904 > 73 76 I 0.80699165823103 0.87232418105735 0.52055050180267 126.904 > 73 77 I 0.33642185033523 0.13865704115708 0.64471526162341 126.904 > 77 78 I 0.83642185033523 0.13865704115708 0.64471526162341 126.904 > 77 79 I 0.33642185033523 0.63865704115708 0.64471526162341 126.904 > 77 80 I 0.83642185033523 0.63865704115708 0.64471526162341 126.904 > 77 81 I 0.23894082890328 0.38242149469301 0.69146916264541 126.904 > 81 82 I 0.73894082890328 0.38242149469301 0.69146916264541 126.904 > 81 83 I 0.23894082890328 0.88242149469301 0.69146916264541 126.904 > 81 84 I 0.73894082890328 0.88242149469301 0.69146916264541 126.904 > 81 85 I 0.26105917109672 0.13242149469301 0.80853083735459 126.904 > 85 86 I 0.76105917109672 0.13242149469301 0.80853083735459 126.904 > 85 87 I 0.26105917109672 0.63242149469301 0.80853083735459 126.904 > 85 88 I 0.76105917109672 0.63242149469301 0.80853083735459 126.904 > 85 89 I 0.30699165823103 0.37767581894265 0.02055050180267 126.904 > 89 90 I 0.80699165823103 0.37767581894265 0.02055050180267 126.904 > 89 91 I 0.30699165823103 0.87767581894265 0.02055050180267 126.904 > 89 92 I 0.80699165823103 0.87767581894265 0.02055050180267 126.904 > 89 93 I 0.16357814966477 0.38865704115708 0.85528473837659 126.904 > 93 94 I 0.66357814966477 0.38865704115708 0.85528473837659 126.904 > 93 95 I 0.16357814966477 0.88865704115708 0.85528473837659 126.904 > 93 96 I 0.66357814966477 0.88865704115708 0.85528473837659 126.904 > 93 97 I 0.33642185033523 0.11134295884292 0.14471526162341 126.904 > 97 98 I 0.83642185033523 0.11134295884292 0.14471526162341 126.904 > 97 99 I 0.33642185033523 0.61134295884292 0.14471526162341 126.904 > 97 100 I 0.83642185033523 0.61134295884292 0.14471526162341 126.904 > 97 101 I 0.19300834176897 0.12232418105735 0.97944949819733 126.904 > 101 102 I 0.69300834176897 0.12232418105735 0.97944949819733 126.904 > 101 103 I 0.19300834176897 0.62232418105735 0.97944949819733 126.904 > 101 104 I 0.69300834176897 0.62232418105735 0.97944949819733 126.904 > 101 105 I 0.23894082890328 0.36757850530699 0.19146916264541 126.904 > 105 106 I 0.73894082890328 0.36757850530699 0.19146916264541 126.904 > 105 107 I 0.23894082890328 0.86757850530699 0.19146916264541 126.904 > 105 108 I 0.73894082890328 0.86757850530699 0.19146916264541 126.904 > 105 109 I 0.26105917109672 0.11757850530699 0.30853083735459 126.904 > 109 110 I 0.76105917109672 0.11757850530699 0.30853083735459 126.904 > 109 111 I 0.26105917109672 0.61757850530699 0.30853083735459 126.904 > 109 112 I 0.76105917109672 0.61757850530699 0.30853083735459 126.904 > 109 113 I 0.16357814966477 0.36134295884292 0.35528473837659 126.904 > 113 114 I 0.66357814966477 0.36134295884292 0.35528473837659 126.904 > 113 115 I 0.16357814966477 0.86134295884292 0.35528473837659 126.904 > 113 116 I 0.66357814966477 0.86134295884292 0.35528473837659 126.904 > 113 117 I 0.19300834176897 0.12767581894265 0.47944949819733 126.904 > 117 118 I 0.69300834176897 0.12767581894265 0.47944949819733 126.904 > 117 119 I 0.19300834176897 0.62767581894265 0.47944949819733 126.904 > 117 120 I 0.69300834176897 0.62767581894265 0.47944949819733 126.904 > 117 121 I 0.06194940396450 0.37181315719820 0.52773998550546 126.904 > 121 122 I 0.56194940396450 0.37181315719820 0.52773998550546 126.904 > 121 123 I 0.06194940396450 0.87181315719820 0.52773998550546 126.904 > 121 124 I 0.56194940396450 0.87181315719820 0.52773998550546 126.904 > 121 125 I 0.09074266742337 0.12929838147900 0.64045799002244 126.904 > 125 126 I 0.59074266742337 0.12929838147900 0.64045799002244 126.904 > 125 127 I 0.09074266742337 0.62929838147900 0.64045799002244 126.904 > 125 128 I 0.59074266742337 0.62929838147900 0.64045799002244 126.904 > 125 129 I 0.49210584202060 0.37924832933667 0.69853117487298 126.904 > 129 130 I 0.99210584202060 0.37924832933667 0.69853117487298 126.904 > 129 131 I 0.49210584202060 0.87924832933667 0.69853117487298 126.904 > 129 132 I 0.99210584202060 0.87924832933667 0.69853117487298 126.904 > 129 133 I 0.06194940396450 0.37818684280180 0.02773998550546 126.904 > 133 134 I 0.56194940396450 0.37818684280180 0.02773998550546 126.904 > 133 135 I 0.06194940396450 0.87818684280180 0.02773998550546 126.904 > 133 136 I 0.56194940396450 0.87818684280180 0.02773998550546 126.904 > 133 137 I 0.09074266742337 0.12070161852100 0.14045799002244 126.904 > 137 138 I 0.59074266742337 0.12070161852100 0.14045799002244 126.904 > 137 139 I 0.09074266742337 0.62070161852100 0.14045799002244 126.904 > 137 140 I 0.59074266742337 0.62070161852100 0.14045799002244 126.904 > 137 141 I 0.49210584202060 0.37075167066333 0.19853117487298 126.904 > 141 142 I 0.99210584202060 0.37075167066333 0.19853117487298 126.904 > 141 143 I 0.49210584202060 0.87075167066333 0.19853117487298 126.904 > 141 144 I 0.99210584202060 0.87075167066333 0.19853117487298 126.904 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9394955 0.0000000 0.0074058 0.0000000 3.8480726 0.0000000 0.0073703 0.0000000 3.8787521 -------------------------- Born effective charges -------------------------- 1 Sr 2.5134936 -0.0387576 0.0416726 -0.0190536 2.3720668 0.1830723 0.0340761 0.0427720 2.5781656 2 Sr 2.5134936 0.0387576 0.0416726 0.0190536 2.3720668 -0.1830723 0.0340761 -0.0427720 2.5781656 3 Sr 2.5134936 0.0387576 0.0416726 0.0190536 2.3720668 -0.1830723 0.0340761 -0.0427720 2.5781656 4 Sr 2.5134936 -0.0387576 0.0416726 -0.0190536 2.3720668 0.1830723 0.0340761 0.0427720 2.5781656 5 Ca 2.5203830 0.0437007 0.0700109 0.2952447 2.3533951 -0.1194859 0.0686081 0.0120489 2.4705561 6 Ca 2.4527473 0.0150382 -0.0045134 0.0119179 2.2717470 0.1601792 -0.0026864 0.0576760 2.5613301 7 Ca 2.5203830 -0.0437007 0.0700109 -0.2952447 2.3533951 0.1194859 0.0686081 -0.0120489 2.4705561 8 Ca 2.4527473 -0.0150382 -0.0045134 -0.0119179 2.2717470 -0.1601792 -0.0026864 -0.0576760 2.5613301 9 Ca 2.4527473 -0.0150382 -0.0045134 -0.0119179 2.2717470 -0.1601792 -0.0026864 -0.0576760 2.5613301 10 Ca 2.5203830 -0.0437007 0.0700109 -0.2952447 2.3533951 0.1194859 0.0686081 -0.0120489 2.4705561 11 Ca 2.4527473 0.0150382 -0.0045134 0.0119179 2.2717470 0.1601792 -0.0026864 0.0576760 2.5613301 12 Ca 2.5203830 0.0437007 0.0700109 0.2952447 2.3533951 -0.1194859 0.0686081 0.0120489 2.4705561 13 I -1.3298480 0.5821541 -0.0264186 0.5842517 -1.1564562 -0.2887103 -0.0520638 -0.2969373 -1.2083662 14 I -1.2416762 0.5543446 -0.0127380 0.5398879 -1.1788544 -0.4014741 -0.0140821 -0.3957805 -1.2727216 15 I -1.2850433 -0.5608993 -0.0194046 -0.5635254 -1.1579829 -0.3539307 0.0081176 -0.3488078 -1.2644046 16 I -1.3298480 -0.5821541 -0.0264186 -0.5842517 -1.1564562 0.2887103 -0.0520638 0.2969373 -1.2083662 17 I -1.2416762 -0.5543446 -0.0127380 -0.5398879 -1.1788544 0.4014741 -0.0140821 0.3957805 -1.2727216 18 I -1.2850433 0.5608993 -0.0194046 0.5635254 -1.1579829 0.3539307 0.0081176 0.3488078 -1.2644046 19 I -1.1959115 -0.4964801 0.0467661 -0.4879060 -1.1578283 -0.3625574 0.0670611 -0.3436612 -1.3192473 20 I -1.1965929 0.5363432 -0.0626570 0.4954917 -1.1734970 -0.3658576 -0.0709183 -0.3529925 -1.2913982 21 I -1.2375521 0.5498001 -0.0327179 0.5316186 -1.1725901 -0.3252025 -0.0381122 -0.3309429 -1.2539139 22 I -1.2375521 -0.5498001 -0.0327179 -0.5316186 -1.1725901 0.3252025 -0.0381122 0.3309429 -1.2539139 23 I -1.1959115 0.4964801 0.0467661 0.4879060 -1.1578283 0.3625574 0.0670611 0.3436612 -1.3192473 24 I -1.1965929 -0.5363432 -0.0626570 -0.4954917 -1.1734970 0.3658576 -0.0709183 0.3529925 -1.2913982 25 I -1.1965929 -0.5363432 -0.0626570 -0.4954917 -1.1734970 0.3658576 -0.0709183 0.3529925 -1.2913982 26 I -1.1959115 0.4964801 0.0467661 0.4879060 -1.1578283 0.3625574 0.0670611 0.3436612 -1.3192473 27 I -1.2375521 -0.5498001 -0.0327179 -0.5316186 -1.1725901 0.3252025 -0.0381122 0.3309429 -1.2539139 28 I -1.2375521 0.5498001 -0.0327179 0.5316186 -1.1725901 -0.3252025 -0.0381122 -0.3309429 -1.2539139 29 I -1.1965929 0.5363432 -0.0626570 0.4954917 -1.1734970 -0.3658576 -0.0709183 -0.3529925 -1.2913982 30 I -1.1959115 -0.4964801 0.0467661 -0.4879060 -1.1578283 -0.3625574 0.0670611 -0.3436612 -1.3192473 31 I -1.2850433 0.5608993 -0.0194046 0.5635254 -1.1579829 0.3539307 0.0081176 0.3488078 -1.2644046 32 I -1.2416762 -0.5543446 -0.0127380 -0.5398879 -1.1788544 0.4014741 -0.0140821 0.3957805 -1.2727216 33 I -1.3298480 -0.5821541 -0.0264186 -0.5842517 -1.1564562 0.2887103 -0.0520638 0.2969373 -1.2083662 34 I -1.2850433 -0.5608993 -0.0194046 -0.5635254 -1.1579829 -0.3539307 0.0081176 -0.3488078 -1.2644046 35 I -1.2416762 0.5543446 -0.0127380 0.5398879 -1.1788544 -0.4014741 -0.0140821 -0.3957805 -1.2727216 36 I -1.3298480 0.5821541 -0.0264186 0.5842517 -1.1564562 -0.2887103 -0.0520638 -0.2969373 -1.2083662 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 7 2 ] 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: 0.36, Number of G-points: 295, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 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 0.426 ( 0.000 0.000 0.000) 0.000 0.451 ( 0.000 0.000 0.000) 0.000 0.493 ( 0.000 0.000 0.000) 0.000 0.542 ( 0.000 0.000 0.000) 0.000 0.566 ( 0.000 0.000 0.000) 0.000 0.657 ( 0.000 0.000 0.000) 0.000 0.717 ( 0.000 0.000 0.000) 0.000 0.782 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.848 ( 0.000 0.000 0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 0.904 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 0.932 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.974 ( 0.000 0.000 0.000) 0.000 0.985 ( 0.000 0.000 0.000) 0.000 1.005 ( 0.000 0.000 0.000) 0.000 1.012 ( 0.000 0.000 0.000) 0.000 1.035 ( 0.000 0.000 0.000) 0.000 1.081 ( 0.000 0.000 0.000) 0.000 1.107 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.200 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.229 ( 0.000 0.000 0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.291 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.405 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.438 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.757 ( 0.000 0.000 0.000) 0.000 2.034 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.226 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.297 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.554 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.726 ( 0.000 0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.925 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 0.000 0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.338 ( 0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.368 ( 0.000 0.000 0.000) 0.000 4.554 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 4.671 ( 0.000 0.000 0.000) 0.000 4.845 ( 0.000 0.000 0.000) 0.000 4.908 ( 0.000 0.000 0.000) 0.000 4.938 ( 0.000 0.000 0.000) 0.000 4.973 ( 0.000 0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.168 ( 0.000 0.000 0.000) 0.000 5.239 ( 0.000 0.000 0.000) 0.000 5.271 ( 0.000 0.000 0.000) 0.000 5.332 ( 0.000 0.000 0.000) 0.000 5.475 ( 0.000 0.000 0.000) 0.000 5.579 ( 0.000 0.000 0.000) 0.000 5.631 ( 0.000 0.000 0.000) 0.000 5.639 ( 0.000 0.000 0.000) 0.000 5.774 ( 0.000 0.000 0.000) 0.000 5.903 ( 0.000 0.000 0.000) 0.000 6.039 ( 0.000 0.000 0.000) 0.000 6.231 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.208 ( 12.438 0.000 -8.564) 15.101 0.289 ( 14.140 0.000 0.670) 14.155 0.458 ( 17.189 0.000 3.937) 17.634 0.493 ( 6.710 0.000 -5.940) 8.961 0.537 ( 5.654 0.000 3.792) 6.808 0.545 ( 8.042 0.000 -1.033) 8.108 0.590 ( 4.583 0.000 -3.554) 5.799 0.597 ( 2.630 0.000 6.275) 6.804 0.655 ( -0.110 0.000 2.819) 2.821 0.735 ( 1.511 0.000 -0.127) 1.516 0.759 ( -1.064 0.000 -4.058) 4.195 0.827 ( 1.288 0.000 -3.910) 4.117 0.836 ( -0.510 0.000 -0.976) 1.101 0.890 ( 0.903 0.000 1.892) 2.096 0.890 ( -0.961 0.000 3.791) 3.911 0.932 ( -4.033 0.000 -1.350) 4.253 0.940 ( -1.001 0.000 -0.631) 1.183 0.957 ( 1.240 0.000 -2.273) 2.589 0.990 ( 2.487 0.000 1.250) 2.783 1.002 ( 2.000 0.000 1.292) 2.381 1.019 ( 0.997 0.000 2.536) 2.725 1.034 ( 4.101 0.000 -2.425) 4.764 1.055 ( 0.575 0.000 2.332) 2.401 1.086 ( -2.558 0.000 -5.436) 6.007 1.103 ( 3.137 0.000 -1.306) 3.398 1.122 ( -3.532 0.000 1.699) 3.919 1.149 ( -3.292 0.000 -3.090) 4.515 1.162 ( 1.175 0.000 3.063) 3.281 1.188 ( -3.041 0.000 3.902) 4.947 1.203 ( -0.620 0.000 0.728) 0.956 1.220 ( -0.513 0.000 2.478) 2.531 1.258 ( 0.801 0.000 -1.965) 2.122 1.262 ( -0.006 0.000 1.207) 1.207 1.285 ( 2.478 0.000 -0.502) 2.528 1.310 ( 1.536 0.000 -2.472) 2.910 1.330 ( 5.948 0.000 -2.773) 6.563 1.352 ( 0.254 0.000 -0.891) 0.927 1.423 ( 2.231 0.000 -1.532) 2.706 1.426 ( 9.707 0.000 4.866) 10.859 1.456 ( 2.813 0.000 -1.304) 3.101 1.478 ( 7.680 0.000 2.128) 7.969 1.516 ( 8.184 0.000 1.377) 8.299 1.546 ( 11.783 0.000 0.119) 11.784 1.586 ( 12.258 0.000 -0.234) 12.260 1.640 ( 2.427 0.000 3.270) 4.072 1.722 ( 1.954 0.000 -10.091) 10.279 1.759 ( 10.491 0.000 9.996) 14.491 1.799 ( 4.880 0.000 -4.984) 6.975 2.025 ( -0.788 0.000 0.505) 0.936 2.061 ( 0.642 0.000 -0.293) 0.705 2.083 ( -0.393 0.000 0.405) 0.564 2.154 ( -0.135 0.000 -1.532) 1.538 2.182 ( -0.038 0.000 0.382) 0.384 2.196 ( -0.701 0.000 0.369) 0.792 2.223 ( 1.209 0.000 -1.554) 1.969 2.238 ( 1.046 0.000 -3.741) 3.884 2.240 ( 1.745 0.000 -0.938) 1.981 2.286 ( -0.759 0.000 -1.654) 1.820 2.294 ( 0.117 0.000 10.403) 10.403 2.326 ( 1.681 0.000 -2.161) 2.738 2.454 ( -0.794 0.000 1.824) 1.989 2.559 ( -0.320 0.000 -3.583) 3.597 2.566 ( 0.203 0.000 -2.319) 2.328 2.651 ( -3.331 0.000 2.250) 4.020 2.676 ( -7.474 0.000 -1.554) 7.634 2.678 ( -5.444 0.000 3.474) 6.458 2.718 ( -2.370 0.000 0.788) 2.498 2.725 ( -1.407 0.000 -0.533) 1.504 2.767 ( -6.926 0.000 -1.423) 7.071 2.941 ( -7.080 0.000 2.382) 7.470 2.987 ( -5.934 0.000 -1.656) 6.161 3.103 ( -5.510 0.000 0.098) 5.511 3.503 ( 1.532 0.000 -0.039) 1.532 3.538 ( -1.355 0.000 -0.195) 1.369 3.562 ( -0.496 0.000 0.031) 0.497 3.569 ( 1.195 0.000 -2.359) 2.645 3.629 ( -0.124 0.000 0.352) 0.373 3.638 ( -0.704 0.000 -0.221) 0.737 3.722 ( -0.374 0.000 -1.968) 2.003 3.746 ( -1.300 0.000 1.014) 1.649 3.910 ( -0.039 0.000 6.916) 6.916 3.917 ( 0.761 0.000 -3.018) 3.112 3.993 ( -1.202 0.000 -0.356) 1.254 4.013 ( -0.200 0.000 0.829) 0.853 4.328 ( 1.753 0.000 0.304) 1.779 4.343 ( 0.894 0.000 0.036) 0.895 4.418 ( 3.008 0.000 2.907) 4.183 4.553 ( 0.084 0.000 -0.667) 0.673 4.560 ( 0.881 0.000 -0.065) 0.884 4.635 ( 2.313 0.000 -14.554) 14.737 4.707 ( 1.176 0.000 7.550) 7.641 4.856 ( 0.076 0.000 -0.850) 0.854 4.906 ( 0.150 0.000 -5.522) 5.524 4.963 ( 1.924 0.000 2.716) 3.329 4.974 ( 0.661 0.000 4.314) 4.364 5.070 ( -2.897 0.000 -8.540) 9.018 5.213 ( -6.040 0.000 3.668) 7.067 5.247 ( -2.239 0.000 -2.702) 3.509 5.387 ( 5.927 0.000 4.058) 7.183 5.412 ( -5.926 0.000 -0.864) 5.989 5.508 ( -5.692 0.000 -1.401) 5.862 5.631 ( -0.451 0.000 0.573) 0.729 5.686 ( 2.774 0.000 2.972) 4.065 5.760 ( -0.666 0.000 -0.810) 1.048 5.861 ( -3.530 0.000 -0.373) 3.550 5.914 ( -1.566 0.000 -9.350) 9.480 6.088 ( -6.374 0.000 17.773) 18.881 6.189 ( -3.167 0.000 -2.522) 4.048 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 9.996 0.000 -3.651) 10.642 0.515 ( 8.733 0.000 1.321) 8.833 0.565 ( 2.967 0.000 -3.849) 4.860 0.588 ( 3.053 0.000 -0.524) 3.098 0.615 ( 4.066 0.000 -1.926) 4.499 0.640 ( 2.109 0.000 -1.402) 2.532 0.672 ( 3.316 0.000 1.914) 3.829 0.675 ( 0.733 0.000 -2.422) 2.531 0.745 ( 0.016 0.000 4.537) 4.537 0.749 ( 0.870 0.000 -0.138) 0.881 0.798 ( -1.799 0.000 -0.712) 1.935 0.828 ( 2.755 0.000 0.720) 2.848 0.860 ( 1.311 0.000 0.999) 1.648 0.881 ( 2.964 0.000 2.095) 3.630 0.885 ( -3.459 0.000 -2.447) 4.237 0.893 ( 2.823 0.000 2.195) 3.577 0.933 ( 0.401 0.000 -3.480) 3.503 0.949 ( -1.572 0.000 -2.416) 2.882 0.984 ( -5.934 0.000 3.729) 7.008 1.024 ( 3.698 0.000 0.201) 3.703 1.029 ( 0.654 0.000 -1.833) 1.946 1.042 ( 1.500 0.000 4.899) 5.123 1.073 ( 2.001 0.000 0.647) 2.103 1.104 ( 1.506 0.000 -2.418) 2.849 1.124 ( -0.413 0.000 -0.170) 0.447 1.133 ( 0.932 0.000 1.274) 1.578 1.137 ( 2.475 0.000 0.456) 2.517 1.171 ( 3.058 0.000 2.610) 4.020 1.181 ( -1.944 0.000 3.479) 3.985 1.212 ( 0.120 0.000 2.187) 2.190 1.219 ( -0.738 0.000 -3.220) 3.303 1.241 ( -1.137 0.000 -0.795) 1.388 1.244 ( -0.591 0.000 -2.202) 2.280 1.308 ( -1.147 0.000 -0.461) 1.236 1.325 ( 0.020 0.000 -1.489) 1.489 1.344 ( -2.395 0.000 1.535) 2.845 1.424 ( 8.876 0.000 0.679) 8.902 1.540 ( 5.460 0.000 -2.536) 6.021 1.590 ( 12.215 0.000 -2.282) 12.426 1.658 ( 12.407 0.000 -3.518) 12.897 1.681 ( 12.011 0.000 2.986) 12.377 1.694 ( 3.447 0.000 1.719) 3.852 1.748 ( 3.497 0.000 -7.037) 7.858 1.758 ( 13.855 0.000 7.346) 15.682 1.785 ( 9.261 0.000 -0.424) 9.271 1.831 ( 11.854 0.000 -0.468) 11.863 1.882 ( 6.116 0.000 -4.590) 7.647 1.949 ( 5.267 0.000 9.134) 10.544 2.020 ( 0.570 0.000 0.743) 0.937 2.082 ( 1.122 0.000 -1.234) 1.667 2.083 ( 0.763 0.000 2.012) 2.152 2.132 ( -0.464 0.000 -1.557) 1.625 2.188 ( 0.034 0.000 -1.522) 1.522 2.196 ( -0.243 0.000 -1.535) 1.554 2.212 ( 0.195 0.000 -3.599) 3.604 2.246 ( -3.329 0.000 -0.799) 3.424 2.292 ( 3.768 0.000 -1.522) 4.064 2.297 ( 2.492 0.000 4.374) 5.034 2.336 ( 1.662 0.000 7.370) 7.555 2.342 ( -1.046 0.000 -4.453) 4.575 2.437 ( -1.602 0.000 1.771) 2.388 2.468 ( -9.558 0.000 2.485) 9.876 2.494 ( -4.878 0.000 -0.480) 4.902 2.504 ( -8.257 0.000 -3.844) 9.108 2.535 ( -6.959 0.000 -2.070) 7.260 2.591 ( -0.260 0.000 -4.716) 4.724 2.642 ( -5.528 0.000 2.088) 5.909 2.687 ( -2.152 0.000 -0.383) 2.185 2.743 ( 1.904 0.000 2.020) 2.776 2.765 ( -11.398 0.000 4.853) 12.388 2.840 ( -8.136 0.000 -3.422) 8.827 2.964 ( -8.410 0.000 0.387) 8.419 3.508 ( -1.617 0.000 0.020) 1.617 3.508 ( -0.986 0.000 0.092) 0.990 3.574 ( 1.684 0.000 0.369) 1.723 3.590 ( 1.377 0.000 -1.244) 1.855 3.628 ( -0.337 0.000 -0.597) 0.685 3.629 ( 0.144 0.000 0.486) 0.507 3.697 ( -1.596 0.000 -0.836) 1.802 3.712 ( -2.193 0.000 1.143) 2.473 3.935 ( 1.088 0.000 -1.497) 1.851 3.938 ( 1.194 0.000 1.791) 2.152 3.977 ( 0.084 0.000 -1.449) 1.452 4.003 ( -1.080 0.000 1.250) 1.652 4.374 ( 2.485 0.000 -0.665) 2.572 4.383 ( 3.583 0.000 0.921) 3.700 4.452 ( -0.448 0.000 2.291) 2.335 4.555 ( 0.192 0.000 -0.199) 0.277 4.605 ( 4.039 0.000 0.916) 4.142 4.627 ( 0.477 0.000 -6.568) 6.585 4.761 ( 1.293 0.000 6.520) 6.647 4.820 ( -3.095 0.000 -3.111) 4.389 4.900 ( 1.120 0.000 -1.929) 2.230 4.969 ( -4.909 0.000 -2.120) 5.347 5.011 ( 1.866 0.000 2.844) 3.402 5.028 ( 0.499 0.000 3.105) 3.145 5.108 ( -2.115 0.000 1.394) 2.533 5.162 ( -5.574 0.000 -3.983) 6.850 5.275 ( -6.659 0.000 -2.220) 7.019 5.381 ( -6.625 0.000 -1.882) 6.887 5.526 ( 6.579 0.000 3.301) 7.360 5.619 ( -0.525 0.000 0.228) 0.573 5.732 ( 0.676 0.000 2.806) 2.886 5.749 ( -1.381 0.000 1.306) 1.901 5.796 ( -2.936 0.000 -0.100) 2.938 5.855 ( -0.250 0.000 -9.265) 9.268 6.021 ( -4.552 0.000 8.661) 9.785 6.126 ( -2.272 0.000 -2.181) 3.149 ======================= Grid point 3 (4/32) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 0.000 0.000 0.000) 0.000 0.592 ( 0.000 0.000 0.000) 0.000 0.598 ( 0.000 0.000 0.000) 0.000 0.610 ( 0.000 0.000 -0.000) 0.000 0.656 ( 0.000 0.000 0.000) 0.000 0.668 ( 0.000 0.000 -0.000) 0.000 0.704 ( -0.000 0.000 0.000) 0.000 0.707 ( 0.000 0.000 -0.000) 0.000 0.724 ( 0.000 0.000 -0.000) 0.000 0.778 ( 0.000 0.000 -0.000) 0.000 0.785 ( 0.000 0.000 0.000) 0.000 0.806 ( 0.000 0.000 0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 0.861 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 -0.000) 0.000 0.900 ( 0.000 0.000 0.000) 0.000 0.924 ( 0.000 0.000 0.000) 0.000 0.939 ( 0.000 0.000 0.000) 0.000 1.005 ( 0.000 0.000 0.000) 0.000 1.039 ( -0.000 0.000 0.000) 0.000 1.056 ( 0.000 0.000 0.000) 0.000 1.100 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.126 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.149 ( -0.000 0.000 -0.000) 0.000 1.153 ( 0.000 0.000 -0.000) 0.000 1.154 ( 0.000 0.000 0.000) 0.000 1.179 ( -0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 -0.000) 0.000 1.205 ( 0.000 0.000 -0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 -0.000) 0.000 1.293 ( -0.000 0.000 -0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.574 ( 0.000 0.000 0.000) 0.000 1.575 ( -0.000 0.000 -0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 -0.000) 0.000 1.800 ( 0.000 0.000 -0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 -0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 -0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 -0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.108 ( -0.000 0.000 -0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.185 ( -0.000 0.000 -0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.383 ( -0.000 0.000 -0.000) 0.000 2.387 ( 0.000 0.000 -0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.417 ( 0.000 0.000 0.000) 0.000 2.490 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 -0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 -0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.496 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 -0.000) 0.000 3.620 ( 0.000 0.000 -0.000) 0.000 3.636 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.941 ( 0.000 0.000 -0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 4.620 ( 0.000 0.000 0.000) 0.000 4.700 ( -0.000 0.000 -0.000) 0.000 4.727 ( 0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 -0.000) 0.000 4.909 ( 0.000 0.000 -0.000) 0.000 4.932 ( 0.000 0.000 0.000) 0.000 5.017 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 -0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.136 ( 0.000 0.000 -0.000) 0.000 5.200 ( 0.000 0.000 -0.000) 0.000 5.293 ( 0.000 0.000 -0.000) 0.000 5.613 ( 0.000 0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 5.725 ( 0.000 0.000 0.000) 0.000 5.726 ( 0.000 0.000 0.000) 0.000 5.769 ( 0.000 0.000 0.000) 0.000 5.850 ( 0.000 0.000 0.000) 0.000 5.987 ( 0.000 0.000 0.000) 0.000 6.101 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 7 (5/32) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 0.000 11.142 0.000) 11.142 0.311 ( 0.000 14.067 0.000) 14.067 0.441 ( 0.000 11.244 0.000) 11.244 0.461 ( 0.000 3.206 0.000) 3.206 0.497 ( 0.000 11.725 0.000) 11.725 0.542 ( 0.000 0.365 0.000) 0.365 0.552 ( 0.000 5.868 0.000) 5.868 0.605 ( 0.000 3.129 0.000) 3.129 0.677 ( 0.000 1.984 0.000) 1.984 0.716 ( 0.000 0.561 0.000) 0.561 0.782 ( 0.000 -3.634 0.000) 3.634 0.798 ( 0.000 1.296 0.000) 1.296 0.822 ( 0.000 -0.963 0.000) 0.963 0.891 ( 0.000 -2.539 0.000) 2.539 0.897 ( 0.000 1.193 0.000) 1.193 0.899 ( 0.000 -1.427 0.000) 1.427 0.919 ( 0.000 0.292 0.000) 0.292 0.922 ( 0.000 -0.415 0.000) 0.415 0.966 ( 0.000 -1.252 0.000) 1.252 0.984 ( 0.000 0.875 0.000) 0.875 0.998 ( 0.000 -0.674 0.000) 0.674 1.038 ( 0.000 0.062 0.000) 0.062 1.051 ( 0.000 0.030 0.000) 0.030 1.080 ( 0.000 -1.670 0.000) 1.670 1.114 ( 0.000 3.885 0.000) 3.885 1.144 ( 0.000 -1.399 0.000) 1.399 1.162 ( 0.000 -1.853 0.000) 1.853 1.181 ( 0.000 -1.807 0.000) 1.807 1.199 ( 0.000 0.142 0.000) 0.142 1.223 ( 0.000 -0.407 0.000) 0.407 1.225 ( 0.000 3.307 0.000) 3.307 1.250 ( 0.000 1.513 0.000) 1.513 1.271 ( 0.000 -1.083 0.000) 1.083 1.295 ( 0.000 3.296 0.000) 3.296 1.319 ( 0.000 -0.637 0.000) 0.637 1.359 ( 0.000 0.723 0.000) 0.723 1.386 ( 0.000 1.504 0.000) 1.504 1.420 ( 0.000 -1.714 0.000) 1.714 1.424 ( 0.000 3.810 0.000) 3.810 1.436 ( 0.000 6.209 0.000) 6.209 1.448 ( 0.000 2.892 0.000) 2.892 1.456 ( 0.000 7.843 0.000) 7.843 1.517 ( 0.000 0.908 0.000) 0.908 1.518 ( 0.000 10.480 0.000) 10.480 1.613 ( 0.000 7.116 0.000) 7.116 1.677 ( 0.000 4.583 0.000) 4.583 1.779 ( 0.000 6.137 0.000) 6.137 1.813 ( 0.000 4.655 0.000) 4.655 2.037 ( 0.000 0.426 0.000) 0.426 2.047 ( 0.000 -0.977 0.000) 0.977 2.081 ( 0.000 -0.602 0.000) 0.602 2.138 ( 0.000 -2.762 0.000) 2.762 2.180 ( 0.000 -0.089 0.000) 0.089 2.184 ( 0.000 -1.871 0.000) 1.871 2.208 ( 0.000 0.035 0.000) 0.035 2.212 ( 0.000 -1.312 0.000) 1.312 2.226 ( 0.000 0.209 0.000) 0.209 2.268 ( 0.000 -0.155 0.000) 0.155 2.320 ( 0.000 1.551 0.000) 1.551 2.369 ( 0.000 2.800 0.000) 2.800 2.456 ( 0.000 0.251 0.000) 0.251 2.503 ( 0.000 -4.040 0.000) 4.040 2.533 ( 0.000 -2.501 0.000) 2.501 2.596 ( 0.000 -6.323 0.000) 6.323 2.639 ( 0.000 -5.295 0.000) 5.295 2.676 ( 0.000 -1.224 0.000) 1.224 2.758 ( 0.000 -0.283 0.000) 0.283 2.821 ( 0.000 0.977 0.000) 0.977 2.910 ( 0.000 2.830 0.000) 2.830 2.964 ( 0.000 -3.439 0.000) 3.439 2.991 ( 0.000 -5.805 0.000) 5.805 3.065 ( 0.000 -8.247 0.000) 8.247 3.490 ( 0.000 1.465 0.000) 1.465 3.523 ( 0.000 0.718 0.000) 0.718 3.554 ( 0.000 -0.220 0.000) 0.220 3.574 ( 0.000 0.074 0.000) 0.074 3.624 ( 0.000 -0.384 0.000) 0.384 3.636 ( 0.000 -0.912 0.000) 0.912 3.743 ( 0.000 1.022 0.000) 1.022 3.812 ( 0.000 2.905 0.000) 2.905 3.855 ( 0.000 -3.572 0.000) 3.572 3.917 ( 0.000 0.768 0.000) 0.768 4.003 ( 0.000 -0.334 0.000) 0.334 4.012 ( 0.000 -0.493 0.000) 0.493 4.349 ( 0.000 0.482 0.000) 0.482 4.369 ( 0.000 4.070 0.000) 4.070 4.378 ( 0.000 0.981 0.000) 0.981 4.540 ( 0.000 -0.900 0.000) 0.900 4.565 ( 0.000 1.106 0.000) 1.106 4.622 ( 0.000 2.167 0.000) 2.167 4.690 ( 0.000 1.592 0.000) 1.592 4.849 ( 0.000 0.325 0.000) 0.325 4.915 ( 0.000 0.679 0.000) 0.679 4.940 ( 0.000 0.201 0.000) 0.201 5.013 ( 0.000 -0.525 0.000) 0.525 5.114 ( 0.000 -1.214 0.000) 1.214 5.182 ( 0.000 1.183 0.000) 1.183 5.232 ( 0.000 -3.369 0.000) 3.369 5.330 ( 0.000 -0.047 0.000) 0.047 5.468 ( 0.000 -1.242 0.000) 1.242 5.496 ( 0.000 -5.730 0.000) 5.730 5.602 ( 0.000 -3.573 0.000) 3.573 5.622 ( 0.000 -1.188 0.000) 1.188 5.735 ( 0.000 -3.171 0.000) 3.171 5.853 ( 0.000 -0.445 0.000) 0.445 5.968 ( 0.000 -6.430 0.000) 6.430 6.040 ( 0.000 -1.499 0.000) 1.499 6.142 ( 0.000 -7.424 0.000) 7.424 ======================= Grid point 8 (6/32) ======================= q-point: ( 0.17 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 4.874 9.275 2.489) 10.769 0.320 ( 9.271 6.358 -1.123) 11.298 0.487 ( 6.000 0.113 -5.424) 8.089 0.543 ( 2.060 2.377 -3.093) 4.411 0.561 ( 4.879 2.040 0.861) 5.358 0.603 ( 3.840 1.403 2.377) 4.729 0.639 ( 3.678 3.170 3.138) 5.781 0.663 ( 9.363 10.291 1.004) 13.949 0.680 ( 1.364 2.484 0.995) 3.004 0.729 ( 1.244 0.594 0.513) 1.471 0.792 ( 0.588 1.838 -0.847) 2.107 0.806 ( 2.574 -2.290 0.055) 3.446 0.845 ( 1.861 -0.071 -0.176) 1.870 0.867 ( -1.853 1.593 -0.777) 2.564 0.894 ( -0.156 -2.276 0.123) 2.285 0.922 ( -0.394 -0.436 -0.772) 0.970 0.930 ( 0.513 -1.669 1.668) 2.415 0.944 ( 0.974 -0.463 -0.916) 1.415 0.970 ( 0.466 -1.721 -2.055) 2.721 0.991 ( 1.765 0.686 -0.262) 1.912 1.002 ( -0.398 0.216 0.156) 0.479 1.041 ( -0.817 -1.292 -1.705) 2.290 1.071 ( -1.138 0.914 0.878) 1.703 1.091 ( -0.655 1.284 1.454) 2.048 1.107 ( 4.389 -1.055 -0.224) 4.519 1.142 ( 0.390 -1.329 1.843) 2.305 1.148 ( -2.049 0.667 -2.321) 3.167 1.163 ( -2.300 0.845 3.917) 4.621 1.171 ( -1.156 0.155 -3.355) 3.552 1.192 ( 0.572 -0.978 -0.670) 1.316 1.223 ( 0.189 0.805 0.063) 0.829 1.252 ( 1.567 -1.254 -1.203) 2.340 1.257 ( -0.028 0.005 -3.115) 3.115 1.279 ( -0.712 -0.054 0.939) 1.179 1.326 ( 1.402 -0.658 0.472) 1.619 1.358 ( -1.756 0.709 0.235) 1.908 1.371 ( -1.954 1.940 0.403) 2.783 1.384 ( -0.715 -1.682 0.212) 1.840 1.412 ( -0.350 1.645 0.445) 1.740 1.452 ( 4.324 0.422 5.086) 6.689 1.458 ( 5.727 -0.486 4.271) 7.161 1.594 ( 6.675 4.629 -2.537) 8.510 1.608 ( 9.748 8.222 -4.311) 13.461 1.652 ( 7.833 -0.214 1.403) 7.961 1.722 ( 4.520 4.771 2.054) 6.886 1.749 ( 10.521 9.058 1.269) 13.941 1.821 ( 5.427 5.461 -5.652) 9.551 1.874 ( 4.911 4.779 0.538) 6.873 2.008 ( -2.640 -2.353 -0.737) 3.613 2.051 ( 0.528 -0.934 0.118) 1.079 2.080 ( -0.141 -0.361 0.747) 0.841 2.144 ( 0.050 -2.162 0.215) 2.173 2.165 ( 0.184 0.266 -1.985) 2.011 2.177 ( 0.164 -1.479 -1.941) 2.446 2.202 ( -0.590 0.260 1.474) 1.609 2.232 ( 0.810 -1.814 0.300) 2.009 2.247 ( 2.063 1.547 2.894) 3.876 2.272 ( 0.517 -0.239 -1.028) 1.175 2.325 ( -0.867 -0.225 4.841) 4.923 2.363 ( 0.312 1.683 -4.107) 4.449 2.452 ( 0.046 1.364 3.032) 3.325 2.514 ( -0.395 -2.076 -2.844) 3.544 2.534 ( 0.873 -3.683 -2.461) 4.515 2.580 ( -2.069 -4.843 0.095) 5.267 2.616 ( -3.344 -6.358 1.099) 7.267 2.680 ( -5.547 0.028 3.905) 6.784 2.693 ( -0.230 0.032 -3.700) 3.707 2.758 ( -5.909 3.183 2.464) 7.150 2.849 ( -5.896 3.065 -0.983) 6.717 2.921 ( -3.618 -2.925 -1.123) 4.786 2.958 ( -3.330 -2.032 0.700) 3.964 3.031 ( -3.389 -6.291 0.049) 7.146 3.496 ( 0.972 0.628 -0.075) 1.159 3.544 ( -1.115 -0.378 0.053) 1.179 3.564 ( 1.437 0.495 -0.056) 1.521 3.572 ( 0.842 -0.019 -0.699) 1.095 3.631 ( 0.309 0.263 0.258) 0.481 3.656 ( 1.208 -0.297 -1.248) 1.762 3.737 ( -1.521 1.375 1.231) 2.392 3.776 ( -2.845 3.035 -0.879) 4.252 3.861 ( 1.615 -2.868 0.519) 3.332 3.921 ( 0.459 -0.249 1.466) 1.556 3.986 ( -1.603 -0.881 -0.325) 1.858 4.003 ( -0.806 -0.669 0.307) 1.091 4.332 ( 0.436 0.051 -0.176) 0.473 4.351 ( -0.588 1.033 -0.088) 1.191 4.425 ( 2.068 0.931 1.804) 2.898 4.524 ( -0.532 -1.302 -0.955) 1.701 4.567 ( 0.834 0.778 -0.165) 1.152 4.652 ( 1.700 1.383 -8.188) 8.477 4.706 ( 1.057 0.351 7.077) 7.164 4.853 ( -0.335 -0.655 -0.734) 1.039 4.904 ( -0.383 0.299 -2.578) 2.623 4.929 ( -0.529 -0.199 2.261) 2.330 5.006 ( 0.278 1.097 2.948) 3.158 5.124 ( -3.129 1.354 -6.109) 6.996 5.171 ( -3.118 -1.346 0.187) 3.401 5.270 ( 3.526 -1.664 2.269) 4.511 5.354 ( 2.793 -0.943 3.211) 4.359 5.421 ( -4.091 -0.109 -1.488) 4.355 5.484 ( -3.887 -2.296 -3.597) 5.773 5.563 ( -0.009 -4.690 1.510) 4.927 5.625 ( -0.476 -4.632 0.922) 4.747 5.743 ( 0.730 -3.293 0.378) 3.394 5.842 ( -2.208 -0.694 2.492) 3.401 5.890 ( -4.412 -3.245 -7.956) 9.659 6.015 ( -4.370 -4.835 8.205) 10.478 6.109 ( -2.679 -7.058 -1.508) 7.698 ======================= Grid point 9 (7/32) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 8.394 3.711 -0.707) 9.204 0.510 ( 8.073 1.624 0.016) 8.235 0.577 ( 3.435 1.836 0.601) 3.941 0.594 ( 3.779 -0.684 -3.283) 5.052 0.626 ( 2.727 1.551 -0.057) 3.138 0.656 ( 1.237 1.080 -3.087) 3.497 0.701 ( 3.081 1.921 -0.276) 3.641 0.713 ( 1.974 3.660 1.141) 4.312 0.752 ( 1.104 -0.457 -1.437) 1.869 0.777 ( 0.427 2.523 3.579) 4.400 0.819 ( -1.049 2.771 0.422) 2.993 0.839 ( 1.069 -1.457 -1.367) 2.266 0.855 ( -1.577 -0.333 0.816) 1.807 0.874 ( -0.437 -1.490 -0.595) 1.663 0.888 ( -0.530 1.821 0.972) 2.131 0.908 ( -1.804 -0.151 -0.773) 1.968 0.928 ( -1.859 -1.456 -2.601) 3.513 0.939 ( 3.652 1.153 1.242) 4.026 0.976 ( 1.739 -1.531 0.705) 2.422 0.983 ( 1.242 -2.180 -0.751) 2.619 1.008 ( 0.008 -1.073 3.456) 3.618 1.023 ( -0.747 0.483 1.418) 1.675 1.047 ( 1.121 -0.639 -1.030) 1.651 1.114 ( -0.807 -0.093 -0.546) 0.979 1.124 ( 3.160 -1.186 -0.042) 3.376 1.136 ( 0.534 -0.193 3.552) 3.597 1.155 ( -0.879 0.193 -0.231) 0.929 1.167 ( 0.767 0.130 1.001) 1.268 1.201 ( 0.177 0.796 -0.934) 1.240 1.213 ( 0.593 -0.198 -1.666) 1.780 1.221 ( -0.038 0.324 0.147) 0.358 1.268 ( 0.524 3.079 -0.702) 3.201 1.283 ( 0.842 -0.152 -0.197) 0.878 1.294 ( 1.426 -1.467 0.035) 2.046 1.328 ( -1.790 0.595 1.920) 2.691 1.353 ( 0.250 2.104 -0.645) 2.215 1.372 ( 4.231 -3.818 0.952) 5.778 1.410 ( 5.025 -6.341 -0.649) 8.117 1.494 ( 9.904 -7.418 -1.266) 12.438 1.588 ( 7.045 -5.347 1.324) 8.943 1.601 ( 8.097 -6.107 -2.902) 10.549 1.719 ( 5.855 -3.154 4.621) 8.098 1.725 ( 2.551 0.407 1.591) 3.034 1.794 ( 5.691 -2.501 -2.893) 6.857 1.810 ( 5.289 4.906 -3.642) 8.081 1.869 ( -0.850 -2.524 -4.170) 4.948 1.924 ( -2.396 -3.647 3.787) 5.778 1.954 ( 6.713 5.324 2.101) 8.822 1.975 ( 3.227 -0.072 -1.153) 3.427 2.063 ( 1.666 -1.173 -0.002) 2.037 2.096 ( 0.876 -0.196 2.181) 2.359 2.134 ( -0.251 -0.124 0.310) 0.417 2.172 ( -0.888 -0.425 -0.948) 1.367 2.182 ( -0.075 -1.051 0.292) 1.093 2.202 ( 1.412 1.579 -1.904) 2.848 2.255 ( 2.660 0.100 -1.020) 2.851 2.279 ( -1.509 -1.375 0.018) 2.041 2.298 ( 1.481 1.535 2.891) 3.592 2.317 ( 2.248 -1.212 1.094) 2.778 2.381 ( 0.869 1.437 -1.590) 2.313 2.449 ( -6.638 -2.312 -3.258) 7.747 2.470 ( -2.622 0.773 1.700) 3.219 2.487 ( -4.610 -1.245 -0.397) 4.791 2.521 ( -0.119 2.477 -0.555) 2.541 2.545 ( -3.293 0.090 -1.655) 3.687 2.559 ( -4.861 0.816 3.336) 5.952 2.661 ( -2.517 6.055 2.103) 6.886 2.729 ( 0.145 1.591 -0.452) 1.661 2.744 ( -0.545 2.681 -2.150) 3.480 2.839 ( -4.833 2.920 0.725) 5.693 2.886 ( -4.263 3.688 0.016) 5.637 2.949 ( -5.046 -1.199 0.175) 5.189 3.505 ( -0.315 0.809 -0.009) 0.868 3.517 ( -1.546 0.019 0.025) 1.547 3.572 ( 1.140 0.078 -0.133) 1.150 3.610 ( 1.937 0.597 -0.362) 2.058 3.630 ( -0.443 0.903 -0.072) 1.008 3.657 ( -0.597 1.611 -0.334) 1.751 3.704 ( -1.792 0.920 0.119) 2.018 3.721 ( -2.525 0.925 0.444) 2.725 3.906 ( 2.336 -2.316 -0.772) 3.379 3.937 ( 0.642 -0.684 0.719) 1.182 3.958 ( -0.898 -1.654 -0.209) 1.893 3.985 ( -1.184 -1.549 0.439) 1.998 4.362 ( 1.788 -0.819 -0.166) 1.973 4.373 ( 3.604 -1.658 0.425) 3.990 4.442 ( -0.849 -0.754 1.484) 1.869 4.518 ( 0.020 -2.932 -1.497) 3.292 4.592 ( 1.677 0.416 -1.057) 2.026 4.650 ( 0.738 0.863 -2.233) 2.505 4.746 ( 0.180 -1.421 5.403) 5.590 4.807 ( -3.973 -1.482 -2.637) 4.994 4.902 ( 1.081 -0.008 -1.758) 2.064 4.928 ( -1.412 -1.997 4.687) 5.287 4.986 ( -3.524 1.609 -1.103) 4.028 5.075 ( 1.171 0.698 -0.250) 1.386 5.112 ( -2.332 0.338 -1.634) 2.867 5.252 ( -2.683 5.168 -1.406) 5.990 5.306 ( -5.825 2.975 -0.296) 6.547 5.358 ( -6.483 -1.958 -1.789) 7.005 5.481 ( 6.092 -4.081 3.194) 7.998 5.575 ( 0.145 -3.926 0.130) 3.930 5.644 ( 1.429 -5.697 1.463) 6.053 5.748 ( -0.815 -2.634 1.343) 3.067 5.785 ( -4.145 -2.282 -1.477) 4.957 5.817 ( 0.448 -2.758 -5.766) 6.407 5.945 ( -4.844 -5.938 6.084) 9.784 6.056 ( -2.040 -6.532 -1.205) 6.948 ======================= Grid point 10 (8/32) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -0.000 4.047 -0.000) 4.047 0.563 ( 0.000 0.243 0.000) 0.243 0.624 ( 0.000 2.241 -0.000) 2.241 0.637 ( 0.000 -1.122 -0.000) 1.122 0.651 ( 0.000 1.130 -0.000) 1.130 0.690 ( -0.000 0.548 0.000) 0.548 0.704 ( 0.000 3.517 -0.000) 3.517 0.730 ( 0.000 1.829 -0.000) 1.829 0.761 ( -0.000 2.913 0.000) 2.913 0.765 ( 0.000 -1.477 -0.000) 1.477 0.806 ( 0.000 2.284 -0.000) 2.284 0.825 ( -0.000 -0.131 0.000) 0.131 0.832 ( 0.000 0.934 -0.000) 0.934 0.869 ( 0.000 -3.038 -0.000) 3.038 0.876 ( 0.000 0.612 0.000) 0.612 0.914 ( 0.000 2.680 0.000) 2.680 0.922 ( 0.000 0.119 -0.000) 0.119 0.925 ( -0.000 -0.570 0.000) 0.570 0.979 ( 0.000 -3.119 0.000) 3.119 0.991 ( -0.000 -2.927 -0.000) 2.927 1.047 ( -0.000 -0.244 0.000) 0.244 1.078 ( 0.000 -2.210 0.000) 2.210 1.084 ( -0.000 -1.790 -0.000) 1.790 1.108 ( 0.000 0.812 0.000) 0.812 1.109 ( -0.000 0.212 -0.000) 0.212 1.142 ( 0.000 -2.311 0.000) 2.311 1.159 ( -0.000 -0.682 -0.000) 0.682 1.176 ( 0.000 -0.413 0.000) 0.413 1.189 ( 0.000 0.493 0.000) 0.493 1.214 ( 0.000 3.052 0.000) 3.052 1.231 ( -0.000 0.471 0.000) 0.471 1.270 ( 0.000 -0.804 -0.000) 0.804 1.278 ( -0.000 3.153 -0.000) 3.153 1.299 ( 0.000 1.828 0.000) 1.828 1.310 ( -0.000 2.057 0.000) 2.057 1.346 ( -0.000 2.331 -0.000) 2.331 1.475 ( -0.000 -8.320 -0.000) 8.320 1.493 ( 0.000 -7.119 0.000) 7.119 1.639 ( -0.000 -7.467 -0.000) 7.467 1.656 ( -0.000 -8.189 0.000) 8.189 1.671 ( -0.000 -7.173 0.000) 7.173 1.773 ( -0.000 -7.720 -0.000) 7.720 1.786 ( 0.000 -5.056 -0.000) 5.056 1.802 ( 0.000 -8.347 -0.000) 8.347 1.813 ( -0.000 -2.358 0.000) 2.358 1.825 ( 0.000 -10.758 0.000) 10.758 1.966 ( -0.000 -4.259 0.000) 4.259 1.990 ( 0.000 0.817 -0.000) 0.817 2.040 ( 0.000 -0.012 -0.000) 0.012 2.057 ( -0.000 -0.384 0.000) 0.384 2.121 ( 0.000 -2.360 -0.000) 2.360 2.155 ( 0.000 -0.173 0.000) 0.173 2.168 ( -0.000 -2.930 -0.000) 2.930 2.170 ( 0.000 -1.664 0.000) 1.664 2.220 ( -0.000 -1.347 -0.000) 1.347 2.232 ( 0.000 -1.327 0.000) 1.327 2.285 ( 0.000 2.719 -0.000) 2.719 2.288 ( -0.000 5.915 0.000) 5.915 2.355 ( -0.000 2.238 -0.000) 2.238 2.376 ( 0.000 2.213 0.000) 2.213 2.384 ( 0.000 4.371 0.000) 4.371 2.425 ( -0.000 3.516 -0.000) 3.516 2.441 ( 0.000 0.576 -0.000) 0.576 2.482 ( 0.000 1.327 0.000) 1.327 2.516 ( 0.000 2.892 0.000) 2.892 2.535 ( -0.000 1.324 -0.000) 1.324 2.708 ( -0.000 6.454 -0.000) 6.454 2.715 ( 0.000 7.001 0.000) 7.001 2.757 ( -0.000 6.449 0.000) 6.449 2.772 ( 0.000 3.842 -0.000) 3.842 2.846 ( -0.000 4.735 0.000) 4.735 2.867 ( 0.000 1.766 -0.000) 1.766 3.498 ( 0.000 0.409 0.000) 0.409 3.499 ( -0.000 0.810 0.000) 0.810 3.602 ( 0.000 0.519 0.000) 0.519 3.607 ( -0.000 0.448 -0.000) 0.448 3.631 ( -0.000 0.766 0.000) 0.766 3.651 ( 0.000 1.042 -0.000) 1.042 3.682 ( 0.000 0.784 0.000) 0.784 3.696 ( 0.000 0.614 -0.000) 0.614 3.930 ( 0.000 -1.052 -0.000) 1.052 3.941 ( 0.000 -2.146 -0.000) 2.146 3.954 ( -0.000 -1.465 -0.000) 1.465 3.971 ( 0.000 -2.120 0.000) 2.120 4.403 ( 0.000 -1.293 -0.000) 1.293 4.412 ( -0.000 -1.732 0.000) 1.732 4.429 ( -0.000 -0.648 -0.000) 0.648 4.510 ( 0.000 -5.046 -0.000) 5.046 4.607 ( 0.000 -0.013 0.000) 0.013 4.692 ( -0.000 -2.795 -0.000) 2.795 4.700 ( 0.000 -0.010 0.000) 0.010 4.759 ( -0.000 -1.765 -0.000) 1.765 4.910 ( 0.000 0.525 -0.000) 0.525 4.929 ( -0.000 -2.456 0.000) 2.456 4.951 ( 0.000 1.422 0.000) 1.422 5.047 ( 0.000 1.192 -0.000) 1.192 5.132 ( 0.000 0.225 -0.000) 0.225 5.226 ( 0.000 7.092 0.000) 7.092 5.239 ( 0.000 3.428 -0.000) 3.428 5.273 ( 0.000 -1.867 -0.000) 1.867 5.557 ( 0.000 -4.784 0.000) 4.784 5.582 ( 0.000 -3.175 0.000) 3.175 5.652 ( -0.000 -4.881 0.000) 4.881 5.727 ( -0.000 -2.070 -0.000) 2.070 5.746 ( 0.000 -2.722 0.000) 2.722 5.828 ( 0.000 -2.295 -0.000) 2.295 5.896 ( -0.000 -7.544 0.000) 7.544 6.034 ( 0.000 -6.197 -0.000) 6.197 ======================= Grid point 14 (9/32) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 0.000 9.246 0.000) 9.246 0.505 ( 0.000 3.657 0.000) 3.657 0.541 ( 0.000 6.177 0.000) 6.177 0.542 ( 0.000 4.443 0.000) 4.443 0.588 ( 0.000 4.147 0.000) 4.147 0.621 ( 0.000 3.986 0.000) 3.986 0.669 ( 0.000 3.342 0.000) 3.342 0.685 ( 0.000 -1.201 0.000) 1.201 0.722 ( 0.000 0.042 0.000) 0.042 0.758 ( 0.000 0.275 0.000) 0.275 0.778 ( 0.000 -3.129 0.000) 3.129 0.812 ( 0.000 1.621 0.000) 1.621 0.853 ( 0.000 6.623 0.000) 6.623 0.875 ( 0.000 0.833 0.000) 0.833 0.883 ( 0.000 -0.707 0.000) 0.707 0.896 ( 0.000 -0.869 0.000) 0.869 0.925 ( 0.000 2.984 0.000) 2.984 0.955 ( 0.000 -0.223 0.000) 0.223 0.959 ( 0.000 3.637 0.000) 3.637 0.986 ( 0.000 0.381 0.000) 0.381 1.003 ( 0.000 -2.319 0.000) 2.319 1.006 ( 0.000 -0.169 0.000) 0.169 1.026 ( 0.000 1.774 0.000) 1.774 1.045 ( 0.000 -0.797 0.000) 0.797 1.108 ( 0.000 -2.798 0.000) 2.798 1.141 ( 0.000 -3.609 0.000) 3.609 1.153 ( 0.000 -3.508 0.000) 3.508 1.181 ( 0.000 2.397 0.000) 2.397 1.195 ( 0.000 2.189 0.000) 2.189 1.219 ( 0.000 2.776 0.000) 2.776 1.232 ( 0.000 -2.594 0.000) 2.594 1.266 ( 0.000 -1.115 0.000) 1.115 1.276 ( 0.000 0.385 0.000) 0.385 1.296 ( 0.000 1.605 0.000) 1.605 1.319 ( 0.000 -1.297 0.000) 1.297 1.346 ( 0.000 -1.630 0.000) 1.630 1.431 ( 0.000 4.058 0.000) 4.058 1.444 ( 0.000 4.862 0.000) 4.862 1.507 ( 0.000 1.362 0.000) 1.362 1.528 ( 0.000 6.552 0.000) 6.552 1.601 ( 0.000 11.214 0.000) 11.214 1.658 ( 0.000 13.104 0.000) 13.104 1.663 ( 0.000 9.620 0.000) 9.620 1.725 ( 0.000 0.570 0.000) 0.570 1.765 ( 0.000 12.507 0.000) 12.507 1.816 ( 0.000 10.306 0.000) 10.306 1.917 ( 0.000 5.258 0.000) 5.258 1.934 ( 0.000 6.773 0.000) 6.773 2.024 ( 0.000 -0.933 0.000) 0.933 2.044 ( 0.000 -5.122 0.000) 5.122 2.056 ( 0.000 -3.425 0.000) 3.425 2.068 ( 0.000 3.966 0.000) 3.966 2.160 ( 0.000 -0.792 0.000) 0.792 2.163 ( 0.000 -0.809 0.000) 0.809 2.184 ( 0.000 -1.690 0.000) 1.690 2.195 ( 0.000 -0.065 0.000) 0.065 2.267 ( 0.000 -1.165 0.000) 1.165 2.276 ( 0.000 3.786 0.000) 3.786 2.322 ( 0.000 -0.273 0.000) 0.273 2.329 ( 0.000 -5.755 0.000) 5.755 2.428 ( 0.000 -5.665 0.000) 5.665 2.465 ( 0.000 -2.343 0.000) 2.343 2.514 ( 0.000 -3.160 0.000) 3.160 2.520 ( 0.000 3.985 0.000) 3.985 2.539 ( 0.000 0.155 0.000) 0.155 2.652 ( 0.000 -1.014 0.000) 1.014 2.738 ( 0.000 -2.107 0.000) 2.107 2.778 ( 0.000 -6.982 0.000) 6.982 2.838 ( 0.000 -7.739 0.000) 7.739 2.845 ( 0.000 -9.184 0.000) 9.184 2.872 ( 0.000 -7.783 0.000) 7.783 2.926 ( 0.000 -2.683 0.000) 2.683 3.516 ( 0.000 0.937 0.000) 0.937 3.535 ( 0.000 0.059 0.000) 0.059 3.539 ( 0.000 -0.762 0.000) 0.762 3.559 ( 0.000 -1.289 0.000) 1.289 3.617 ( 0.000 -0.368 0.000) 0.368 3.623 ( 0.000 -0.461 0.000) 0.461 3.758 ( 0.000 0.596 0.000) 0.596 3.801 ( 0.000 -1.602 0.000) 1.602 3.879 ( 0.000 3.105 0.000) 3.105 3.941 ( 0.000 1.218 0.000) 1.218 3.997 ( 0.000 -0.756 0.000) 0.756 4.002 ( 0.000 0.178 0.000) 0.178 4.373 ( 0.000 2.029 0.000) 2.029 4.404 ( 0.000 1.531 0.000) 1.531 4.430 ( 0.000 1.748 0.000) 1.748 4.522 ( 0.000 -1.120 0.000) 1.120 4.596 ( 0.000 1.822 0.000) 1.822 4.658 ( 0.000 1.116 0.000) 1.116 4.723 ( 0.000 1.621 0.000) 1.621 4.848 ( 0.000 -0.875 0.000) 0.875 4.933 ( 0.000 1.074 0.000) 1.074 4.947 ( 0.000 0.558 0.000) 0.558 5.012 ( 0.000 0.662 0.000) 0.662 5.085 ( 0.000 -1.542 0.000) 1.542 5.165 ( 0.000 -2.518 0.000) 2.518 5.203 ( 0.000 0.602 0.000) 0.602 5.335 ( 0.000 0.325 0.000) 0.325 5.398 ( 0.000 -3.727 0.000) 3.727 5.417 ( 0.000 -2.986 0.000) 2.986 5.504 ( 0.000 -5.520 0.000) 5.520 5.605 ( 0.000 -0.779 0.000) 0.779 5.664 ( 0.000 -3.472 0.000) 3.472 5.810 ( 0.000 -3.571 0.000) 3.571 5.828 ( 0.000 -6.408 0.000) 6.408 5.993 ( 0.000 -6.403 0.000) 6.403 5.995 ( 0.000 -2.811 0.000) 2.811 ======================= Grid point 15 (10/32) ======================= q-point: ( 0.17 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 4.204 7.615 -0.631) 8.722 0.506 ( -0.430 7.793 2.067) 8.074 0.528 ( 1.716 5.076 -1.817) 5.658 0.597 ( 3.483 2.827 -1.192) 4.642 0.604 ( 2.376 2.614 -0.880) 3.640 0.653 ( 3.402 2.876 0.374) 4.471 0.681 ( 0.957 -0.490 -0.030) 1.075 0.707 ( 1.686 2.721 2.658) 4.161 0.735 ( 1.278 0.270 0.235) 1.327 0.762 ( 0.852 -0.185 1.189) 1.474 0.791 ( 0.769 -2.256 0.640) 2.468 0.830 ( 1.275 -0.033 -0.586) 1.403 0.853 ( 0.228 -0.329 -0.487) 0.630 0.870 ( -1.925 4.581 1.186) 5.109 0.891 ( 0.401 -1.664 2.511) 3.039 0.913 ( 1.562 0.658 -1.283) 2.126 0.919 ( 2.234 -0.990 1.860) 3.071 0.944 ( -0.614 -1.052 -1.673) 2.069 0.962 ( 0.199 3.094 -1.573) 3.476 1.004 ( -1.455 -0.442 0.440) 1.583 1.005 ( 0.497 -0.272 -3.161) 3.211 1.025 ( 1.957 -2.303 2.109) 3.685 1.041 ( -0.278 0.725 -2.445) 2.565 1.078 ( 3.385 0.637 2.295) 4.139 1.109 ( 0.317 -0.615 2.871) 2.953 1.130 ( -1.548 0.507 -2.153) 2.700 1.144 ( -1.172 0.322 -1.378) 1.837 1.151 ( 0.072 -4.333 0.617) 4.377 1.172 ( -2.096 1.059 -2.360) 3.329 1.191 ( -2.533 -0.647 -2.202) 3.418 1.207 ( 1.081 -1.141 -1.960) 2.512 1.262 ( -1.840 1.653 -1.118) 2.714 1.279 ( 1.571 -0.883 0.978) 2.051 1.299 ( -3.125 2.497 -0.322) 4.013 1.317 ( -1.303 0.691 1.161) 1.878 1.352 ( -2.480 1.219 0.875) 2.899 1.372 ( 0.616 -0.167 -2.612) 2.689 1.384 ( 0.553 0.727 1.538) 1.789 1.464 ( -6.305 5.816 0.597) 8.599 1.531 ( -5.493 5.703 -0.665) 7.946 1.562 ( -0.379 6.731 7.026) 9.737 1.601 ( 0.665 0.664 5.744) 5.821 1.721 ( 0.177 2.823 1.605) 3.252 1.750 ( -0.032 3.397 -4.366) 5.532 1.831 ( 4.327 4.919 -5.744) 8.712 1.871 ( -0.617 0.218 -2.740) 2.817 1.929 ( 1.217 3.030 0.331) 3.282 1.952 ( 1.188 3.248 -0.259) 3.468 1.966 ( 1.339 3.020 -1.419) 3.595 2.026 ( -0.954 -1.518 0.222) 1.806 2.063 ( 1.085 -1.292 1.155) 2.045 2.131 ( 0.599 0.246 1.685) 1.805 2.156 ( 0.523 -0.115 -0.360) 0.646 2.175 ( -0.013 -0.522 0.971) 1.102 2.196 ( 2.205 0.441 2.816) 3.604 2.227 ( 3.026 -0.227 -0.033) 3.035 2.252 ( -0.861 -1.439 -1.661) 2.360 2.286 ( -0.587 -0.450 0.733) 1.042 2.297 ( 1.780 3.127 0.545) 3.640 2.370 ( 1.573 -0.840 -2.342) 2.943 2.424 ( 0.993 -5.373 -0.534) 5.490 2.464 ( -0.825 -1.517 0.057) 1.728 2.485 ( -2.739 -4.154 0.848) 5.047 2.546 ( 2.683 4.392 1.584) 5.385 2.582 ( 4.699 4.611 -2.157) 6.928 2.663 ( -4.038 -1.626 4.766) 6.455 2.690 ( 1.477 -0.674 -4.193) 4.496 2.773 ( -0.836 -4.717 0.337) 4.802 2.821 ( -2.513 -4.190 0.413) 4.903 2.832 ( 0.291 -4.602 -0.003) 4.611 2.895 ( 3.038 -4.257 -0.716) 5.279 2.948 ( 1.069 -1.450 0.344) 1.834 3.514 ( 0.647 0.561 0.086) 0.861 3.527 ( -0.835 -1.099 0.123) 1.386 3.566 ( 0.410 -0.256 -0.134) 0.502 3.576 ( 2.751 0.404 -0.146) 2.784 3.630 ( 0.926 -0.424 0.490) 1.130 3.636 ( 1.369 -1.184 -0.724) 1.950 3.750 ( -1.200 0.475 0.419) 1.357 3.813 ( 1.501 -1.787 -0.265) 2.349 3.853 ( -2.919 3.618 -0.179) 4.653 3.926 ( -1.303 0.676 0.686) 1.620 3.959 ( -2.696 -1.466 -0.024) 3.069 3.991 ( -1.569 -0.676 -0.053) 1.709 4.345 ( -1.948 1.542 0.443) 2.524 4.377 ( -1.897 1.524 -0.754) 2.547 4.440 ( 0.013 0.310 0.424) 0.526 4.502 ( -1.800 -1.304 0.414) 2.260 4.591 ( 0.379 1.481 0.101) 1.532 4.676 ( 0.661 0.502 -3.832) 3.921 4.713 ( -0.688 0.403 3.005) 3.109 4.828 ( -1.969 -1.897 -0.124) 2.737 4.920 ( -1.419 1.068 -1.149) 2.115 4.935 ( -0.347 0.592 -0.430) 0.810 5.030 ( 1.121 1.312 2.416) 2.969 5.112 ( -1.516 -0.836 -0.374) 1.771 5.161 ( -0.019 -1.005 1.064) 1.464 5.221 ( 3.518 -1.543 -0.197) 3.847 5.330 ( -0.604 -2.303 -0.100) 2.383 5.391 ( -2.403 -2.527 1.361) 3.743 5.413 ( 1.896 -3.254 -3.971) 5.473 5.504 ( -0.608 -4.928 -0.077) 4.966 5.541 ( -4.594 -0.090 1.267) 4.766 5.674 ( 0.050 -3.250 1.167) 3.454 5.792 ( -2.188 -4.529 -1.096) 5.148 5.808 ( -1.898 -3.574 -0.499) 4.078 5.924 ( -5.559 -4.325 1.386) 7.178 5.961 ( -3.547 -6.512 -0.653) 7.444 ======================= Grid point 16 (11/32) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 4.145 6.019 3.112) 7.944 0.583 ( 4.795 1.432 -2.848) 5.758 0.593 ( 6.688 5.226 0.011) 8.488 0.639 ( 2.408 2.972 -0.863) 3.922 0.655 ( 1.719 1.918 -0.006) 2.575 0.697 ( 0.861 0.590 -0.999) 1.445 0.718 ( 1.840 2.097 0.289) 2.804 0.752 ( 2.396 1.113 -0.081) 2.643 0.772 ( 1.742 -0.107 -0.341) 1.778 0.789 ( 1.608 -1.886 0.830) 2.614 0.810 ( 0.841 -2.059 2.041) 3.019 0.824 ( -0.601 -0.587 -0.570) 1.015 0.847 ( -0.780 1.070 0.329) 1.364 0.877 ( -2.273 -0.997 -2.892) 3.811 0.882 ( -0.085 -0.450 0.470) 0.656 0.910 ( -1.269 -0.147 -0.003) 1.277 0.919 ( -2.306 -0.374 -2.445) 3.381 0.927 ( -2.538 1.842 0.469) 3.170 0.957 ( 1.623 0.716 -0.069) 1.776 0.987 ( 1.306 -1.011 2.524) 3.017 1.024 ( 1.968 -1.986 -0.932) 2.947 1.040 ( -0.392 2.610 0.455) 2.678 1.047 ( 1.777 0.619 0.350) 1.914 1.096 ( -0.406 -0.972 -1.604) 1.919 1.111 ( -0.329 -0.073 0.543) 0.639 1.127 ( -0.650 0.445 2.143) 2.283 1.134 ( -0.234 -1.868 0.427) 1.930 1.171 ( 1.226 -3.149 -0.120) 3.382 1.184 ( 1.718 -1.423 1.301) 2.582 1.197 ( -0.052 -0.464 0.687) 0.831 1.212 ( 1.643 -2.172 -1.034) 2.914 1.235 ( 0.351 1.698 1.156) 2.084 1.252 ( 2.229 -1.062 -0.926) 2.637 1.285 ( -0.299 -3.111 -0.109) 3.127 1.308 ( 0.330 -2.371 1.523) 2.837 1.336 ( 2.418 1.038 -2.513) 3.639 1.379 ( -1.952 0.916 1.777) 2.794 1.400 ( 0.761 -0.891 0.166) 1.183 1.420 ( 0.989 1.600 0.268) 1.900 1.486 ( 1.103 -4.417 -1.377) 4.756 1.551 ( -1.881 1.900 -4.715) 5.420 1.620 ( -0.975 -6.121 6.302) 8.839 1.636 ( -5.545 -7.132 -1.759) 9.204 1.675 ( -7.173 -9.642 -1.059) 12.064 1.799 ( 1.504 -0.373 1.442) 2.117 1.815 ( -10.314 -5.542 0.266) 11.711 1.860 ( -5.587 -3.430 -3.961) 7.659 2.009 ( 2.605 2.332 0.373) 3.517 2.021 ( 1.600 0.455 -0.707) 1.807 2.036 ( 1.723 -1.113 1.490) 2.535 2.072 ( -1.377 -1.614 2.382) 3.190 2.125 ( -0.632 -0.618 3.386) 3.500 2.152 ( -1.634 -1.316 -2.103) 2.970 2.168 ( -0.243 -0.689 -1.468) 1.640 2.203 ( -2.005 -2.207 1.695) 3.430 2.234 ( -2.024 -2.796 -1.435) 3.738 2.311 ( 6.563 4.931 -2.587) 8.606 2.335 ( 3.969 3.241 -4.919) 7.104 2.349 ( 1.890 1.329 2.709) 3.560 2.383 ( 1.895 0.819 2.304) 3.094 2.443 ( -0.291 -1.853 0.321) 1.903 2.451 ( 0.211 0.956 3.732) 3.859 2.476 ( 2.885 4.197 -2.554) 5.698 2.580 ( -1.688 3.437 0.354) 3.845 2.606 ( 1.124 4.537 -2.911) 5.506 2.662 ( 2.074 5.486 2.819) 6.507 2.761 ( 5.420 2.893 -2.273) 6.550 2.777 ( 1.847 3.072 0.129) 3.587 2.807 ( 1.627 3.636 2.505) 4.706 2.854 ( 1.002 -1.089 -0.435) 1.543 2.933 ( 0.454 0.894 0.071) 1.006 2.955 ( -0.208 1.598 -0.496) 1.686 3.512 ( -0.538 -0.331 0.047) 0.633 3.531 ( 0.329 1.081 -0.032) 1.130 3.574 ( 1.098 0.221 -0.076) 1.122 3.622 ( 1.790 0.608 0.021) 1.890 3.640 ( -0.067 -0.040 -0.015) 0.080 3.659 ( 0.996 -0.913 -0.640) 1.495 3.718 ( -1.873 0.252 0.732) 2.026 3.763 ( -5.419 2.323 -0.114) 5.897 3.856 ( 2.288 -2.012 -0.473) 3.083 3.913 ( -0.240 -2.136 0.297) 2.170 3.918 ( -1.345 -1.300 0.414) 1.916 3.953 ( -2.188 -1.741 -0.000) 2.796 4.335 ( 1.203 -1.260 0.177) 1.751 4.351 ( -0.265 -0.166 -0.333) 0.457 4.421 ( -2.120 -1.437 0.482) 2.606 4.463 ( -2.595 -2.880 -0.113) 3.878 4.607 ( 1.044 0.885 -0.596) 1.493 4.657 ( -0.970 -0.232 -0.902) 1.344 4.712 ( -0.843 -1.393 1.691) 2.347 4.766 ( -3.939 -2.328 -1.056) 4.696 4.907 ( 0.059 0.878 0.720) 1.137 4.926 ( -0.246 0.617 0.223) 0.701 5.034 ( -2.439 3.211 1.555) 4.322 5.083 ( 0.059 0.495 -1.910) 1.974 5.125 ( -1.077 1.200 -0.282) 1.637 5.263 ( -1.252 -3.217 -3.381) 4.832 5.322 ( -3.961 -2.505 0.055) 4.687 5.365 ( -0.389 -1.267 5.352) 5.514 5.400 ( 1.585 -0.482 -1.526) 2.252 5.491 ( 0.612 -4.266 -0.606) 4.352 5.529 ( 1.437 -4.616 2.424) 5.408 5.661 ( -2.569 -4.563 -0.739) 5.289 5.721 ( -2.662 -2.322 -4.099) 5.411 5.765 ( -2.095 -3.020 0.888) 3.781 5.834 ( -4.277 -4.976 1.632) 6.762 5.900 ( -2.063 -8.028 0.134) 8.290 ======================= Grid point 17 (12/32) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 0.000 4.710 0.000) 4.710 0.629 ( 0.000 1.929 -0.000) 1.929 0.664 ( 0.000 4.964 0.000) 4.964 0.668 ( -0.000 0.826 -0.000) 0.826 0.680 ( -0.000 2.893 -0.000) 2.893 0.720 ( -0.000 1.608 -0.000) 1.608 0.726 ( -0.000 -1.633 0.000) 1.633 0.750 ( 0.000 1.360 0.000) 1.360 0.792 ( 0.000 -0.599 0.000) 0.599 0.799 ( -0.000 3.048 0.000) 3.048 0.821 ( 0.000 -2.327 -0.000) 2.327 0.823 ( -0.000 -0.742 0.000) 0.742 0.834 ( 0.000 2.219 -0.000) 2.219 0.839 ( 0.000 -1.417 0.000) 1.417 0.865 ( 0.000 -3.492 -0.000) 3.492 0.893 ( 0.000 0.246 0.000) 0.246 0.894 ( 0.000 3.149 0.000) 3.149 0.915 ( -0.000 -1.691 0.000) 1.691 0.995 ( 0.000 1.573 -0.000) 1.573 1.015 ( -0.000 2.303 -0.000) 2.303 1.026 ( -0.000 -1.478 0.000) 1.478 1.048 ( 0.000 -2.185 0.000) 2.185 1.063 ( -0.000 -0.386 -0.000) 0.386 1.088 ( -0.000 -1.373 0.000) 1.373 1.108 ( 0.000 -0.574 0.000) 0.574 1.119 ( -0.000 -0.643 0.000) 0.643 1.145 ( -0.000 -0.811 0.000) 0.811 1.149 ( 0.000 -2.149 0.000) 2.149 1.183 ( -0.000 -0.340 -0.000) 0.340 1.199 ( 0.000 -3.028 0.000) 3.028 1.255 ( -0.000 0.975 0.000) 0.975 1.269 ( 0.000 0.460 -0.000) 0.460 1.297 ( -0.000 -5.367 -0.000) 5.367 1.310 ( -0.000 -5.524 -0.000) 5.524 1.316 ( -0.000 -0.260 0.000) 0.260 1.346 ( 0.000 -0.861 -0.000) 0.861 1.390 ( -0.000 0.546 0.000) 0.546 1.393 ( 0.000 1.908 -0.000) 1.908 1.459 ( 0.000 -9.292 -0.000) 9.292 1.471 ( -0.000 -7.473 0.000) 7.473 1.545 ( -0.000 -5.294 0.000) 5.294 1.569 ( 0.000 -12.309 0.000) 12.309 1.581 ( 0.000 -8.957 -0.000) 8.957 1.620 ( 0.000 -8.448 -0.000) 8.448 1.678 ( -0.000 -5.982 -0.000) 5.982 1.739 ( 0.000 -4.005 0.000) 4.005 1.879 ( -0.000 -5.924 -0.000) 5.924 1.953 ( 0.000 -4.377 0.000) 4.377 2.047 ( 0.000 -0.922 -0.000) 0.922 2.054 ( -0.000 0.619 0.000) 0.619 2.073 ( -0.000 0.026 0.000) 0.026 2.121 ( 0.000 -1.550 -0.000) 1.550 2.141 ( -0.000 -0.100 -0.000) 0.100 2.144 ( 0.000 -0.843 0.000) 0.843 2.196 ( -0.000 -0.655 -0.000) 0.655 2.200 ( 0.000 -0.566 0.000) 0.566 2.346 ( -0.000 1.261 0.000) 1.261 2.373 ( -0.000 0.512 0.000) 0.512 2.395 ( -0.000 2.967 0.000) 2.967 2.403 ( 0.000 -1.014 -0.000) 1.014 2.446 ( -0.000 5.568 -0.000) 5.568 2.468 ( 0.000 0.351 -0.000) 0.351 2.534 ( 0.000 5.951 0.000) 5.951 2.554 ( -0.000 6.190 -0.000) 6.190 2.639 ( 0.000 7.605 -0.000) 7.605 2.644 ( -0.000 7.728 0.000) 7.728 2.805 ( -0.000 3.389 -0.000) 3.389 2.845 ( -0.000 4.075 0.000) 4.075 2.852 ( -0.000 3.927 0.000) 3.927 2.853 ( 0.000 3.268 -0.000) 3.268 2.918 ( 0.000 3.734 -0.000) 3.734 2.946 ( 0.000 4.226 0.000) 4.226 3.514 ( -0.000 1.122 0.000) 1.122 3.519 ( 0.000 1.158 0.000) 1.158 3.618 ( 0.000 0.360 -0.000) 0.360 3.618 ( -0.000 0.774 0.000) 0.774 3.641 ( 0.000 0.382 0.000) 0.382 3.664 ( 0.000 0.018 -0.000) 0.018 3.693 ( -0.000 -0.103 0.000) 0.103 3.704 ( 0.000 -0.053 -0.000) 0.053 3.883 ( 0.000 -2.531 -0.000) 2.531 3.904 ( 0.000 -1.429 -0.000) 1.429 3.917 ( -0.000 -2.732 -0.000) 2.732 3.924 ( 0.000 -1.960 0.000) 1.960 4.368 ( 0.000 -1.991 -0.000) 1.991 4.372 ( -0.000 -2.075 0.000) 2.075 4.394 ( 0.000 -2.740 0.000) 2.740 4.400 ( -0.000 -4.821 -0.000) 4.821 4.616 ( -0.000 0.674 0.000) 0.674 4.647 ( 0.000 -1.338 -0.000) 1.338 4.698 ( 0.000 -0.221 -0.000) 0.221 4.722 ( -0.000 -1.605 0.000) 1.605 4.916 ( -0.000 0.480 -0.000) 0.480 4.926 ( 0.000 0.829 0.000) 0.829 4.992 ( 0.000 2.824 0.000) 2.824 5.082 ( -0.000 2.294 -0.000) 2.294 5.138 ( 0.000 0.726 -0.000) 0.726 5.222 ( 0.000 -2.890 -0.000) 2.890 5.287 ( 0.000 -2.090 0.000) 2.090 5.320 ( 0.000 3.969 0.000) 3.969 5.460 ( 0.000 -4.088 0.000) 4.088 5.533 ( 0.000 -0.556 0.000) 0.556 5.548 ( 0.000 -4.919 0.000) 4.919 5.579 ( -0.000 -11.222 -0.000) 11.222 5.702 ( 0.000 -1.432 -0.000) 1.432 5.761 ( 0.000 -4.083 -0.000) 4.083 5.778 ( -0.000 -3.940 0.000) 3.940 5.883 ( 0.000 -7.908 -0.000) 7.908 ======================= Grid point 21 (13/32) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 0.000 4.648 0.000) 4.648 0.607 ( 0.000 5.751 0.000) 5.751 0.615 ( 0.000 2.475 0.000) 2.475 0.625 ( 0.000 2.866 0.000) 2.866 0.647 ( 0.000 -1.017 0.000) 1.017 0.672 ( 0.000 3.354 0.000) 3.354 0.682 ( 0.000 -3.063 0.000) 3.063 0.698 ( 0.000 0.290 0.000) 0.290 0.714 ( 0.000 -2.218 0.000) 2.218 0.747 ( 0.000 4.038 0.000) 4.038 0.753 ( 0.000 -2.389 0.000) 2.389 0.798 ( 0.000 -1.428 0.000) 1.428 0.863 ( 0.000 -0.469 0.000) 0.469 0.865 ( 0.000 -0.346 0.000) 0.346 0.871 ( 0.000 -1.779 0.000) 1.779 0.908 ( 0.000 -3.715 0.000) 3.715 0.916 ( 0.000 3.597 0.000) 3.597 0.925 ( 0.000 1.958 0.000) 1.958 0.978 ( 0.000 -1.720 0.000) 1.720 0.994 ( 0.000 -0.881 0.000) 0.881 1.007 ( 0.000 -0.064 0.000) 0.064 1.009 ( 0.000 -1.403 0.000) 1.403 1.055 ( 0.000 -3.844 0.000) 3.844 1.065 ( 0.000 -2.820 0.000) 2.820 1.105 ( 0.000 3.105 0.000) 3.105 1.122 ( 0.000 3.625 0.000) 3.625 1.137 ( 0.000 5.711 0.000) 5.711 1.192 ( 0.000 -1.067 0.000) 1.067 1.196 ( 0.000 -0.370 0.000) 0.370 1.198 ( 0.000 -0.850 0.000) 0.850 1.238 ( 0.000 -2.468 0.000) 2.468 1.250 ( 0.000 -1.750 0.000) 1.750 1.290 ( 0.000 2.075 0.000) 2.075 1.316 ( 0.000 -0.258 0.000) 0.258 1.323 ( 0.000 0.107 0.000) 0.107 1.324 ( 0.000 1.072 0.000) 1.072 1.510 ( 0.000 5.099 0.000) 5.099 1.584 ( 0.000 8.069 0.000) 8.069 1.634 ( 0.000 8.067 0.000) 8.067 1.650 ( 0.000 -1.174 0.000) 1.174 1.703 ( 0.000 5.928 0.000) 5.928 1.749 ( 0.000 -0.159 0.000) 0.159 1.757 ( 0.000 -1.596 0.000) 1.596 1.864 ( 0.000 -5.401 0.000) 5.401 1.935 ( 0.000 9.620 0.000) 9.620 1.976 ( 0.000 2.843 0.000) 2.843 1.986 ( 0.000 3.378 0.000) 3.378 2.002 ( 0.000 1.807 0.000) 1.807 2.014 ( 0.000 0.974 0.000) 0.974 2.019 ( 0.000 5.564 0.000) 5.564 2.036 ( 0.000 4.143 0.000) 4.143 2.148 ( 0.000 -1.676 0.000) 1.676 2.154 ( 0.000 -0.498 0.000) 0.498 2.158 ( 0.000 -0.246 0.000) 0.246 2.175 ( 0.000 -6.616 0.000) 6.616 2.192 ( 0.000 -0.736 0.000) 0.736 2.215 ( 0.000 6.448 0.000) 6.448 2.222 ( 0.000 -3.150 0.000) 3.150 2.296 ( 0.000 -4.578 0.000) 4.578 2.355 ( 0.000 -1.377 0.000) 1.377 2.359 ( 0.000 4.014 0.000) 4.014 2.435 ( 0.000 3.249 0.000) 3.249 2.480 ( 0.000 2.889 0.000) 2.889 2.547 ( 0.000 -8.913 0.000) 8.913 2.626 ( 0.000 4.465 0.000) 4.465 2.636 ( 0.000 -7.794 0.000) 7.794 2.644 ( 0.000 -1.387 0.000) 1.387 2.662 ( 0.000 4.215 0.000) 4.215 2.665 ( 0.000 -5.826 0.000) 5.826 2.691 ( 0.000 -2.708 0.000) 2.708 2.761 ( 0.000 -5.379 0.000) 5.379 2.820 ( 0.000 -7.221 0.000) 7.221 3.518 ( 0.000 -0.518 0.000) 0.518 3.519 ( 0.000 -0.430 0.000) 0.430 3.543 ( 0.000 0.117 0.000) 0.117 3.544 ( 0.000 -0.122 0.000) 0.122 3.612 ( 0.000 -0.082 0.000) 0.082 3.615 ( 0.000 -0.339 0.000) 0.339 3.770 ( 0.000 0.581 0.000) 0.581 3.781 ( 0.000 -0.648 0.000) 0.648 3.929 ( 0.000 2.000 0.000) 2.000 3.955 ( 0.000 -0.233 0.000) 0.233 3.989 ( 0.000 0.269 0.000) 0.269 4.001 ( 0.000 -0.433 0.000) 0.433 4.422 ( 0.000 2.140 0.000) 2.140 4.437 ( 0.000 2.153 0.000) 2.153 4.443 ( 0.000 -0.239 0.000) 0.239 4.489 ( 0.000 -2.292 0.000) 2.292 4.633 ( 0.000 1.784 0.000) 1.784 4.661 ( 0.000 -0.793 0.000) 0.793 4.759 ( 0.000 2.137 0.000) 2.137 4.809 ( 0.000 -2.652 0.000) 2.652 4.952 ( 0.000 0.656 0.000) 0.656 4.956 ( 0.000 0.206 0.000) 0.206 5.034 ( 0.000 1.107 0.000) 1.107 5.056 ( 0.000 -1.262 0.000) 1.262 5.157 ( 0.000 1.726 0.000) 1.726 5.198 ( 0.000 -1.346 0.000) 1.346 5.323 ( 0.000 -0.450 0.000) 0.450 5.346 ( 0.000 -1.932 0.000) 1.932 5.393 ( 0.000 -0.039 0.000) 0.039 5.411 ( 0.000 -2.901 0.000) 2.901 5.589 ( 0.000 -0.167 0.000) 0.167 5.610 ( 0.000 -1.922 0.000) 1.922 5.737 ( 0.000 -2.486 0.000) 2.486 5.739 ( 0.000 -2.566 0.000) 2.566 5.918 ( 0.000 -0.865 0.000) 0.865 5.940 ( 0.000 -2.373 0.000) 2.373 ======================= Grid point 22 (14/32) ======================= q-point: ( 0.17 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 1.108 5.154 0.028) 5.271 0.603 ( 2.414 3.981 0.529) 4.686 0.632 ( 1.283 2.932 -0.257) 3.211 0.649 ( 1.366 0.411 -0.322) 1.462 0.662 ( 1.848 1.509 1.000) 2.587 0.668 ( 0.749 1.797 -0.286) 1.967 0.704 ( 1.861 -1.008 -1.331) 2.501 0.718 ( 1.657 -1.232 0.459) 2.115 0.738 ( 2.853 -0.089 -1.163) 3.083 0.756 ( 1.104 1.559 1.483) 2.418 0.757 ( -0.006 -1.165 0.047) 1.166 0.833 ( 1.326 -3.543 2.123) 4.338 0.845 ( -1.376 0.671 -1.010) 1.833 0.846 ( -0.326 1.886 0.824) 2.084 0.874 ( 0.490 -1.385 -1.939) 2.433 0.901 ( -0.499 0.845 2.170) 2.381 0.925 ( -0.334 -3.777 -1.377) 4.034 0.943 ( 0.983 -2.334 2.035) 3.249 0.948 ( -0.216 1.191 -2.313) 2.610 0.969 ( -1.045 -0.984 1.044) 1.775 1.001 ( 0.170 -0.554 -0.519) 0.778 1.043 ( 0.792 -0.715 0.251) 1.097 1.056 ( 0.017 -0.153 0.956) 0.969 1.087 ( 0.843 -0.473 -1.126) 1.484 1.101 ( -0.080 0.192 0.528) 0.568 1.130 ( 0.135 4.090 0.233) 4.099 1.155 ( 0.984 1.446 -0.509) 1.821 1.169 ( -1.233 3.267 -1.131) 3.671 1.189 ( 0.227 -0.679 0.062) 0.719 1.204 ( -3.239 0.987 0.129) 3.389 1.216 ( -0.394 0.449 0.057) 0.600 1.244 ( -1.408 -0.701 -1.455) 2.143 1.264 ( -1.245 -0.053 -2.791) 3.056 1.300 ( -1.832 1.282 -1.520) 2.704 1.306 ( 0.708 -2.359 -0.794) 2.588 1.351 ( 1.509 -1.322 0.907) 2.202 1.426 ( -3.412 3.789 4.343) 6.698 1.489 ( -9.364 7.568 -2.233) 12.245 1.545 ( -8.821 -5.942 7.020) 12.743 1.608 ( -8.475 3.912 0.772) 9.366 1.633 ( -5.395 5.264 -2.653) 7.991 1.655 ( -7.421 -3.634 0.455) 8.275 1.701 ( -5.501 2.440 0.491) 6.038 1.763 ( -9.193 -0.794 -2.688) 9.611 1.887 ( -6.335 4.628 -3.181) 8.466 1.928 ( -5.974 -0.313 1.479) 6.163 1.940 ( -7.717 -1.099 -0.883) 7.845 1.982 ( -0.330 -1.642 3.059) 3.488 2.008 ( -0.484 0.036 0.855) 0.984 2.022 ( 1.932 2.458 -0.774) 3.221 2.037 ( 1.876 0.101 0.560) 1.960 2.106 ( -0.948 -3.189 0.083) 3.328 2.157 ( 0.470 0.296 -1.194) 1.317 2.169 ( 0.220 0.131 -1.865) 1.882 2.180 ( -0.964 -1.194 1.780) 2.350 2.202 ( 1.063 -2.139 -2.199) 3.246 2.281 ( 6.199 4.000 1.838) 7.603 2.315 ( 5.252 2.059 -0.541) 5.668 2.336 ( 2.760 -0.989 0.217) 2.940 2.359 ( 1.050 2.300 0.530) 2.583 2.387 ( 1.448 -0.170 1.309) 1.959 2.456 ( 2.405 2.652 -0.012) 3.580 2.504 ( 3.543 3.491 -1.618) 5.231 2.546 ( 0.259 -8.347 -0.319) 8.357 2.596 ( 0.122 -2.339 1.225) 2.643 2.665 ( 4.147 4.792 2.351) 6.760 2.699 ( 6.247 -5.553 -5.280) 9.886 2.725 ( 5.664 2.190 1.291) 6.208 2.743 ( 7.283 6.111 -1.788) 9.674 2.771 ( 2.980 -3.801 1.991) 5.224 2.807 ( 5.898 -3.965 0.763) 7.147 2.884 ( 4.968 -5.450 0.099) 7.375 3.508 ( -0.374 -0.561 0.079) 0.679 3.510 ( -0.160 -0.603 0.044) 0.625 3.568 ( 1.678 0.494 -0.089) 1.751 3.578 ( 2.632 -0.296 -0.063) 2.649 3.620 ( 0.576 -0.389 -0.041) 0.697 3.620 ( 0.962 -0.392 -0.050) 1.040 3.765 ( -0.741 0.963 0.070) 1.217 3.786 ( 0.391 -1.104 -0.061) 1.173 3.908 ( -2.202 1.956 0.278) 2.958 3.935 ( -2.359 -0.852 0.129) 2.512 3.945 ( -3.793 0.985 -0.016) 3.919 3.971 ( -2.910 -1.357 -0.134) 3.214 4.392 ( -2.973 2.724 1.008) 4.156 4.408 ( -2.147 1.312 -1.254) 2.811 4.436 ( -1.520 -0.476 -0.372) 1.636 4.464 ( -2.777 -2.510 0.907) 3.852 4.624 ( -0.440 1.778 0.353) 1.865 4.660 ( -0.497 -1.700 0.009) 1.771 4.735 ( -1.915 1.749 -0.898) 2.745 4.780 ( -2.672 -2.610 -0.317) 3.749 4.939 ( -1.015 0.732 -1.091) 1.660 4.945 ( -0.578 0.196 -1.213) 1.358 5.059 ( 1.965 1.648 2.955) 3.913 5.094 ( 2.685 -1.615 3.724) 4.867 5.156 ( 0.106 1.509 0.252) 1.534 5.199 ( -0.112 -1.731 -3.953) 4.316 5.289 ( -2.979 -0.384 -0.227) 3.012 5.324 ( -2.547 -3.162 -1.529) 4.338 5.394 ( 0.715 0.097 0.732) 1.028 5.416 ( 0.334 -2.650 0.191) 2.678 5.565 ( -2.130 1.845 0.324) 2.837 5.613 ( -0.142 -2.821 0.324) 2.843 5.725 ( -0.737 -1.469 0.161) 1.651 5.740 ( -0.601 -2.724 1.014) 2.968 5.856 ( -5.808 -1.396 -0.311) 5.981 5.873 ( -6.034 -2.638 -0.947) 6.653 ======================= Grid point 23 (15/32) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 2.150 4.019 -0.542) 4.590 0.648 ( 2.839 2.180 0.711) 3.649 0.665 ( 1.784 0.612 0.147) 1.892 0.673 ( 1.500 1.586 0.212) 2.193 0.712 ( 3.459 2.838 -0.134) 4.476 0.719 ( 2.385 0.939 1.577) 3.009 0.726 ( 1.264 -1.659 -1.088) 2.352 0.737 ( -0.780 -1.529 0.024) 1.716 0.766 ( 2.247 0.355 -0.484) 2.326 0.790 ( 1.654 0.576 -0.022) 1.751 0.801 ( 2.216 2.689 -0.357) 3.502 0.812 ( -0.429 -0.838 0.175) 0.958 0.843 ( 0.925 -2.257 -0.764) 2.556 0.862 ( -1.464 1.401 -1.210) 2.360 0.867 ( 1.345 -1.478 -0.221) 2.010 0.913 ( -1.323 0.669 -0.328) 1.519 0.923 ( 1.251 -2.185 -0.458) 2.559 0.930 ( -2.301 0.283 0.436) 2.359 0.956 ( 1.134 -2.064 2.329) 3.312 0.974 ( 1.137 -4.116 2.169) 4.790 1.008 ( -3.513 5.053 0.235) 6.159 1.030 ( 2.237 2.604 -0.132) 3.435 1.060 ( -2.164 -1.583 -1.687) 3.168 1.075 ( 2.051 -1.804 -0.420) 2.764 1.094 ( -1.171 -1.686 1.159) 2.357 1.118 ( -2.790 1.783 -1.892) 3.814 1.143 ( -0.133 1.339 -0.537) 1.449 1.156 ( 0.755 -0.567 -0.943) 1.334 1.167 ( 0.009 -0.216 1.238) 1.257 1.183 ( -2.147 -0.701 0.471) 2.307 1.205 ( 0.121 0.075 1.651) 1.657 1.226 ( 0.702 -2.215 0.291) 2.342 1.260 ( -1.358 0.899 1.914) 2.513 1.266 ( -1.092 0.596 -2.960) 3.210 1.315 ( -4.996 1.889 2.476) 5.887 1.342 ( -1.883 -4.206 0.905) 4.696 1.354 ( 1.908 -1.988 -3.215) 4.234 1.380 ( -4.407 4.207 -1.032) 6.179 1.430 ( -2.035 1.861 1.575) 3.176 1.448 ( -8.973 -7.207 -2.838) 11.854 1.493 ( -7.721 1.048 -1.195) 7.882 1.525 ( -3.814 -3.525 2.715) 5.860 1.546 ( -7.470 -2.670 -2.379) 8.282 1.597 ( -8.076 -1.427 1.259) 8.298 1.728 ( -10.439 -2.258 0.202) 10.682 1.759 ( -6.031 -2.745 1.049) 6.709 1.812 ( -5.710 2.302 0.652) 6.191 1.931 ( -5.700 -7.111 -0.223) 9.116 2.029 ( 1.512 0.948 0.499) 1.853 2.047 ( 0.641 -0.572 1.458) 1.692 2.077 ( 1.339 2.004 -0.438) 2.449 2.109 ( 0.145 -1.110 1.309) 1.722 2.139 ( -0.978 -0.175 -0.632) 1.177 2.143 ( -0.890 -0.745 0.297) 1.198 2.190 ( 0.675 0.425 -1.556) 1.748 2.204 ( 0.016 -0.881 -2.794) 2.929 2.349 ( 0.350 -0.056 1.130) 1.185 2.356 ( 0.669 -0.540 -0.659) 1.083 2.383 ( 1.272 0.571 -0.101) 1.398 2.404 ( 0.185 -1.425 0.212) 1.453 2.443 ( 7.107 7.181 -1.438) 10.205 2.524 ( 3.811 4.217 5.369) 7.819 2.574 ( 2.116 0.936 2.665) 3.529 2.585 ( 3.929 -5.422 -2.607) 7.185 2.682 ( 7.773 7.089 -5.089) 11.686 2.760 ( 3.649 4.869 2.566) 6.603 2.802 ( 5.192 -3.333 -3.769) 7.230 2.816 ( 3.012 -0.289 2.453) 3.895 2.860 ( 5.293 2.167 1.080) 5.820 2.878 ( 5.963 6.369 -0.406) 8.734 2.917 ( 5.108 -2.571 -0.542) 5.744 2.965 ( 2.728 -1.594 0.695) 3.235 3.509 ( 0.802 0.223 0.030) 0.833 3.525 ( 1.660 -1.185 0.093) 2.041 3.591 ( 0.889 1.296 -0.220) 1.587 3.618 ( 1.246 -1.270 -0.248) 1.797 3.637 ( 1.282 0.500 0.087) 1.379 3.648 ( 1.614 -0.403 0.064) 1.665 3.729 ( -3.165 1.087 -0.100) 3.347 3.762 ( -4.496 -1.864 -0.138) 4.869 3.860 ( -1.204 1.754 0.335) 2.154 3.882 ( -1.427 -0.616 0.282) 1.580 3.898 ( -1.845 -0.760 0.130) 2.000 3.913 ( -2.633 -2.018 -0.127) 3.319 4.339 ( -2.272 1.686 0.918) 2.974 4.359 ( -2.192 0.922 -1.105) 2.622 4.386 ( -3.254 -1.918 0.055) 3.778 4.398 ( -3.986 -3.235 0.443) 5.153 4.625 ( 0.344 0.881 -0.133) 0.955 4.643 ( -0.881 -0.924 -0.181) 1.290 4.703 ( -0.972 0.389 -0.455) 1.141 4.724 ( -2.523 -1.652 -0.562) 3.067 4.927 ( -0.097 0.864 0.266) 0.909 4.935 ( -0.052 0.100 -0.143) 0.182 5.109 ( 1.146 2.433 -1.035) 2.882 5.112 ( -1.793 4.176 3.872) 5.970 5.156 ( -0.087 0.962 -1.691) 1.947 5.186 ( -0.345 -3.619 -0.450) 3.663 5.246 ( -4.277 -3.453 -0.836) 5.561 5.271 ( 2.766 -4.928 1.375) 5.816 5.414 ( 0.136 -0.664 -0.222) 0.713 5.419 ( 0.121 -1.846 -0.616) 1.950 5.515 ( -2.912 2.864 1.376) 4.309 5.589 ( -3.151 -3.617 -0.205) 4.801 5.703 ( -1.320 0.543 -2.110) 2.547 5.721 ( -2.152 -0.410 1.314) 2.555 5.748 ( -3.690 -3.251 -0.854) 4.992 5.770 ( -2.986 -4.505 0.763) 5.458 ======================= Grid point 24 (16/32) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 0.000 1.226 -0.000) 1.226 0.679 ( -0.000 -0.255 -0.000) 0.255 0.707 ( 0.000 1.114 0.000) 1.114 0.709 ( 0.000 2.183 -0.000) 2.183 0.709 ( -0.000 0.756 0.000) 0.756 0.724 ( -0.000 -0.501 0.000) 0.501 0.753 ( -0.000 -0.913 0.000) 0.913 0.774 ( 0.000 0.571 0.000) 0.571 0.777 ( 0.000 3.536 -0.000) 3.536 0.777 ( 0.000 -0.903 -0.000) 0.903 0.824 ( -0.173 -0.241 -0.546) 0.621 0.824 ( 0.173 -0.123 0.546) 0.586 0.830 ( 0.000 -0.472 -0.000) 0.472 0.867 ( 0.000 1.157 -0.000) 1.157 0.871 ( -0.000 -1.764 0.000) 1.764 0.887 ( 0.000 4.503 -0.000) 4.503 0.919 ( -0.000 2.941 0.000) 2.941 0.940 ( 0.000 -2.815 -0.000) 2.815 0.981 ( 0.000 0.101 0.000) 0.101 0.985 ( 0.000 -2.380 0.000) 2.380 0.987 ( -0.000 -3.184 -0.000) 3.184 1.001 ( 0.000 0.449 0.000) 0.449 1.065 ( -0.000 -2.045 0.000) 2.045 1.076 ( 0.000 -0.029 -0.000) 0.029 1.098 ( 0.000 -1.271 0.000) 1.271 1.109 ( 0.000 -3.267 -0.000) 3.267 1.130 ( -0.000 2.029 -0.000) 2.029 1.143 ( 0.000 2.256 0.000) 2.256 1.158 ( -0.000 -0.045 0.000) 0.045 1.172 ( 0.000 -0.711 -0.000) 0.711 1.221 ( 0.000 -1.385 0.000) 1.385 1.230 ( -0.000 -0.846 -0.000) 0.846 1.258 ( -0.000 -1.028 -0.000) 1.028 1.263 ( 0.000 -1.546 0.000) 1.546 1.273 ( -0.000 -2.832 -0.000) 2.832 1.291 ( 0.000 -4.028 -0.000) 4.028 1.339 ( -0.000 -3.643 -0.000) 3.643 1.354 ( 0.000 -2.559 -0.000) 2.559 1.396 ( -0.000 -0.419 0.000) 0.419 1.397 ( 0.000 0.833 -0.000) 0.833 1.445 ( -0.000 -2.331 0.000) 2.331 1.447 ( 0.000 -3.858 -0.000) 3.858 1.467 ( -0.000 -2.149 0.000) 2.149 1.493 ( 0.000 -3.908 -0.000) 3.908 1.629 ( -0.000 2.499 -0.000) 2.499 1.717 ( 0.000 -1.726 0.000) 1.726 1.760 ( 0.000 -1.546 -0.000) 1.546 1.845 ( 0.000 -5.838 0.000) 5.838 2.047 ( 0.000 0.476 -0.000) 0.476 2.055 ( 0.000 -0.269 0.000) 0.269 2.085 ( 0.000 0.811 0.000) 0.811 2.102 ( 0.000 -0.767 -0.000) 0.767 2.137 ( -0.000 0.039 -0.000) 0.039 2.140 ( 0.000 -0.121 0.000) 0.121 2.193 ( 0.000 0.177 0.000) 0.177 2.197 ( 0.000 -0.087 0.000) 0.087 2.352 ( 0.000 0.014 -0.000) 0.014 2.360 ( 0.000 -0.818 0.000) 0.818 2.391 ( 0.000 0.099 -0.000) 0.099 2.403 ( 0.000 -0.877 0.000) 0.877 2.537 ( -0.000 4.330 0.000) 4.330 2.561 ( 0.000 4.455 -0.000) 4.455 2.599 ( 0.000 0.570 0.000) 0.570 2.628 ( 0.000 0.254 0.000) 0.254 2.777 ( 0.000 5.741 -0.000) 5.741 2.782 ( -0.000 5.519 0.000) 5.519 2.847 ( 0.000 -0.410 0.000) 0.410 2.855 ( 0.000 -1.769 -0.000) 1.769 2.927 ( 0.000 3.619 -0.000) 3.619 2.927 ( -0.000 4.024 0.000) 4.024 2.975 ( 0.000 0.568 -0.000) 0.568 2.984 ( 0.000 -0.827 0.000) 0.827 3.537 ( -0.000 0.940 -0.000) 0.940 3.541 ( 0.000 0.721 0.000) 0.721 3.616 ( 0.000 -0.089 0.000) 0.089 3.624 ( 0.000 -0.382 -0.000) 0.382 3.655 ( 0.000 -0.088 -0.000) 0.088 3.659 ( 0.000 1.394 0.000) 1.394 3.675 ( -0.000 -1.370 0.000) 1.370 3.690 ( 0.000 -1.277 -0.000) 1.277 3.861 ( 0.000 0.172 -0.000) 0.172 3.873 ( 0.000 -1.114 -0.000) 1.114 3.881 ( -0.000 -1.129 0.000) 1.129 3.883 ( -0.000 -1.597 0.000) 1.597 4.332 ( 0.000 -1.296 -0.000) 1.296 4.336 ( 0.000 -1.090 0.000) 1.090 4.343 ( -0.000 -1.605 0.000) 1.605 4.343 ( 0.000 -1.151 -0.000) 1.151 4.629 ( -0.000 0.476 0.000) 0.476 4.635 ( 0.000 -0.218 -0.000) 0.218 4.694 ( 0.000 -0.090 -0.000) 0.090 4.699 ( -0.000 -0.683 0.000) 0.683 4.931 ( -0.000 0.734 -0.000) 0.734 4.937 ( 0.000 0.158 0.000) 0.158 5.068 ( 0.000 4.763 0.000) 4.763 5.124 ( 0.000 1.465 -0.000) 1.465 5.167 ( 0.000 -2.339 -0.000) 2.339 5.171 ( -0.000 -1.175 0.000) 1.175 5.205 ( -0.000 0.203 0.000) 0.203 5.329 ( 0.000 -7.046 0.000) 7.046 5.405 ( -0.000 -1.166 -0.000) 1.166 5.409 ( 0.000 -1.624 0.000) 1.624 5.492 ( 0.000 0.451 0.000) 0.451 5.532 ( -0.000 -1.230 -0.000) 1.230 5.691 ( 0.000 0.162 -0.000) 0.162 5.692 ( -0.000 -1.710 0.000) 1.710 5.717 ( -0.000 -1.725 0.000) 1.725 5.754 ( 0.000 -4.545 0.000) 4.545 ======================= Grid point 49 (17/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( -1.488 0.000 -9.873) 9.985 0.240 ( 1.488 0.000 9.873) 9.985 0.270 ( 0.593 0.000 -11.595) 11.610 0.270 ( -0.593 0.000 11.595) 11.610 0.476 ( 0.145 0.000 -18.995) 18.996 0.476 ( -0.145 0.000 18.995) 18.996 0.553 ( -0.687 0.000 0.049) 0.689 0.553 ( 0.687 0.000 -0.049) 0.689 0.689 ( -0.855 0.000 -1.136) 1.422 0.689 ( 0.855 0.000 1.136) 1.422 0.743 ( -0.869 0.000 -6.534) 6.591 0.743 ( 0.869 0.000 6.534) 6.591 0.844 ( 0.614 0.000 -1.924) 2.020 0.844 ( -0.614 0.000 1.924) 2.020 0.923 ( 1.161 0.000 -1.505) 1.901 0.923 ( -1.161 0.000 1.505) 1.901 0.981 ( -0.298 0.000 -1.041) 1.083 0.981 ( 0.298 0.000 1.041) 1.083 0.989 ( -1.038 0.000 -1.507) 1.830 0.989 ( 1.038 0.000 1.507) 1.830 1.010 ( -5.018 0.000 1.126) 5.143 1.010 ( 5.018 0.000 -1.126) 5.143 1.040 ( -4.076 0.000 0.718) 4.138 1.040 ( 4.076 0.000 -0.718) 4.138 1.110 ( 3.123 0.000 -2.132) 3.782 1.110 ( -3.123 0.000 2.132) 3.782 1.130 ( 1.958 0.000 -1.872) 2.710 1.130 ( -1.958 0.000 1.872) 2.710 1.161 ( -6.302 0.000 -4.926) 7.999 1.161 ( 6.302 0.000 4.926) 7.999 1.216 ( -0.176 0.000 -0.605) 0.630 1.216 ( 0.176 0.000 0.605) 0.630 1.249 ( -1.495 0.000 -1.852) 2.380 1.249 ( 1.495 0.000 1.852) 2.380 1.313 ( -0.464 0.000 -0.770) 0.899 1.313 ( 0.464 0.000 0.770) 0.899 1.390 ( -1.804 0.000 -0.291) 1.828 1.390 ( 1.804 0.000 0.291) 1.828 1.422 ( -2.525 0.000 -0.090) 2.526 1.422 ( 2.525 0.000 0.090) 2.526 1.447 ( -1.026 0.000 -0.694) 1.239 1.447 ( 1.026 0.000 0.694) 1.239 1.491 ( 2.806 0.000 -5.791) 6.435 1.491 ( -2.806 0.000 5.791) 6.435 1.644 ( -10.674 0.000 -5.429) 11.975 1.644 ( 10.674 0.000 5.429) 11.975 1.707 ( -0.827 0.000 -11.955) 11.984 1.707 ( 0.827 0.000 11.955) 11.984 2.042 ( -0.648 0.000 -1.698) 1.817 2.042 ( 0.648 0.000 1.698) 1.817 2.099 ( -0.407 0.000 -0.666) 0.780 2.099 ( 0.407 0.000 0.666) 0.780 2.140 ( 0.231 0.000 -1.413) 1.431 2.140 ( -0.231 0.000 1.413) 1.431 2.208 ( -0.501 0.000 -1.780) 1.849 2.208 ( 0.501 0.000 1.780) 1.849 2.272 ( -1.013 0.000 -3.363) 3.513 2.272 ( 1.013 0.000 3.363) 3.513 2.372 ( 2.182 0.000 -4.704) 5.186 2.372 ( -2.182 0.000 4.704) 5.186 2.467 ( -0.738 0.000 -7.226) 7.263 2.467 ( 0.738 0.000 7.226) 7.263 2.630 ( 1.718 0.000 -3.492) 3.892 2.630 ( -1.718 0.000 3.492) 3.892 2.714 ( -1.258 0.000 -1.909) 2.286 2.714 ( 1.258 0.000 1.909) 2.286 2.771 ( 1.304 0.000 -0.783) 1.521 2.771 ( -1.304 0.000 0.783) 1.521 2.913 ( 1.511 0.000 -4.990) 5.214 2.913 ( -1.511 0.000 4.990) 5.214 3.122 ( 0.340 0.000 -2.943) 2.962 3.122 ( -0.340 0.000 2.943) 2.962 3.477 ( 0.264 0.000 -0.499) 0.565 3.477 ( -0.264 0.000 0.499) 0.565 3.561 ( 0.096 0.000 -0.551) 0.559 3.561 ( -0.096 0.000 0.551) 0.559 3.639 ( -0.020 0.000 -0.719) 0.719 3.639 ( 0.020 0.000 0.719) 0.719 3.759 ( -0.873 0.000 -0.530) 1.021 3.759 ( 0.873 0.000 0.530) 1.021 3.938 ( -5.511 0.000 1.057) 5.611 3.938 ( 5.511 0.000 -1.057) 5.611 4.012 ( 0.270 0.000 -0.137) 0.302 4.012 ( -0.270 0.000 0.137) 0.302 4.325 ( 0.114 0.000 -0.931) 0.938 4.325 ( -0.114 0.000 0.931) 0.938 4.369 ( -6.029 0.000 -0.117) 6.030 4.369 ( 6.029 0.000 0.117) 6.030 4.554 ( -0.189 0.000 0.020) 0.190 4.554 ( 0.189 0.000 -0.020) 0.190 4.801 ( 0.662 0.000 -4.007) 4.061 4.801 ( -0.662 0.000 4.007) 4.061 4.939 ( -2.623 0.000 0.773) 2.734 4.939 ( 2.623 0.000 -0.773) 2.734 5.091 ( -2.351 0.000 -1.001) 2.556 5.091 ( 2.351 0.000 1.001) 2.556 5.290 ( -5.513 0.000 0.763) 5.566 5.290 ( 5.513 0.000 -0.763) 5.566 5.384 ( 0.795 0.000 -5.997) 6.050 5.384 ( -0.795 0.000 5.997) 6.050 5.605 ( 1.285 0.000 -1.985) 2.364 5.605 ( -1.285 0.000 1.985) 2.364 5.691 ( -1.880 0.000 -4.169) 4.574 5.691 ( 1.880 0.000 4.169) 4.574 5.869 ( -1.429 0.000 -2.931) 3.261 5.869 ( 1.429 0.000 2.931) 3.261 6.266 ( 5.612 0.000 -2.531) 6.156 6.266 ( -5.612 0.000 2.531) 6.156 ======================= Grid point 51 (18/32) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 4.963 0.000 9.835) 11.016 0.340 ( 11.071 0.000 -2.834) 11.428 0.389 ( 9.344 0.000 -2.856) 9.771 0.409 ( 9.674 0.000 5.647) 11.201 0.536 ( 7.040 0.000 -6.361) 9.489 0.552 ( 1.848 0.000 -0.301) 1.872 0.595 ( 4.037 0.000 -3.959) 5.654 0.649 ( 4.054 0.000 0.835) 4.139 0.724 ( 1.580 0.000 -5.720) 5.934 0.739 ( 9.719 0.000 9.875) 13.856 0.743 ( 4.751 0.000 0.580) 4.786 0.770 ( -0.541 0.000 3.318) 3.362 0.850 ( -0.084 0.000 1.513) 1.515 0.870 ( 2.623 0.000 -3.570) 4.430 0.895 ( -3.416 0.000 -2.193) 4.059 0.932 ( -0.283 0.000 -0.335) 0.438 0.942 ( 1.573 0.000 3.345) 3.696 0.949 ( -3.740 0.000 0.438) 3.766 0.965 ( -4.790 0.000 -1.083) 4.911 0.982 ( 2.118 0.000 -1.653) 2.687 1.019 ( -3.677 0.000 4.650) 5.928 1.023 ( 3.111 0.000 -0.989) 3.264 1.035 ( 1.487 0.000 -1.239) 1.936 1.054 ( 0.678 0.000 -1.334) 1.497 1.087 ( 1.070 0.000 -1.207) 1.613 1.127 ( 1.034 0.000 2.782) 2.968 1.163 ( 0.938 0.000 -0.307) 0.987 1.168 ( 1.600 0.000 -2.321) 2.819 1.171 ( 6.356 0.000 -2.525) 6.839 1.206 ( -1.631 0.000 -1.165) 2.004 1.236 ( 2.582 0.000 -0.811) 2.707 1.251 ( 1.555 0.000 0.613) 1.672 1.271 ( 0.247 0.000 1.267) 1.290 1.273 ( 2.644 0.000 3.417) 4.320 1.320 ( -4.737 0.000 -0.385) 4.753 1.352 ( 2.016 0.000 -0.171) 2.024 1.370 ( 2.994 0.000 -0.685) 3.071 1.400 ( 2.400 0.000 -2.329) 3.344 1.451 ( 1.139 0.000 5.676) 5.789 1.473 ( 4.606 0.000 -1.118) 4.740 1.512 ( 8.551 0.000 1.972) 8.775 1.523 ( 1.588 0.000 -5.792) 6.006 1.547 ( 8.889 0.000 -0.887) 8.933 1.550 ( 8.754 0.000 4.227) 9.721 1.598 ( 10.951 0.000 -1.277) 11.025 1.724 ( 6.295 0.000 -9.821) 11.665 1.796 ( 5.779 0.000 8.427) 10.218 1.901 ( 13.523 0.000 0.761) 13.545 2.014 ( -1.462 0.000 -1.355) 1.993 2.036 ( -1.608 0.000 2.345) 2.844 2.088 ( -0.533 0.000 -0.833) 0.988 2.106 ( 0.001 0.000 1.550) 1.550 2.140 ( 0.020 0.000 0.081) 0.083 2.141 ( 0.018 0.000 1.369) 1.369 2.192 ( -0.606 0.000 -1.967) 2.058 2.228 ( 1.243 0.000 2.106) 2.446 2.248 ( -0.321 0.000 -4.539) 4.550 2.313 ( 2.522 0.000 2.303) 3.416 2.357 ( -1.006 0.000 5.502) 5.593 2.386 ( 0.786 0.000 -4.297) 4.368 2.431 ( -0.769 0.000 -7.918) 7.955 2.506 ( 0.729 0.000 6.996) 7.034 2.596 ( -3.859 0.000 2.833) 4.787 2.636 ( -1.550 0.000 -2.609) 3.034 2.654 ( -7.765 0.000 -0.051) 7.765 2.706 ( -5.892 0.000 -1.139) 6.001 2.709 ( -1.235 0.000 -1.258) 1.763 2.747 ( 0.584 0.000 0.384) 0.700 2.824 ( -9.436 0.000 5.792) 11.072 2.855 ( -5.726 0.000 -5.428) 7.890 3.062 ( -6.903 0.000 3.624) 7.796 3.067 ( -4.844 0.000 -3.296) 5.859 3.508 ( 2.149 0.000 -0.700) 2.260 3.518 ( 1.499 0.000 1.790) 2.335 3.555 ( -0.545 0.000 0.481) 0.727 3.558 ( 0.466 0.000 0.059) 0.470 3.631 ( -0.547 0.000 -0.322) 0.635 3.637 ( -0.327 0.000 0.311) 0.451 3.729 ( -2.182 0.000 0.785) 2.319 3.781 ( -1.324 0.000 2.407) 2.748 3.840 ( 0.386 0.000 -4.337) 4.354 3.962 ( -0.604 0.000 -0.843) 1.037 3.999 ( -1.241 0.000 0.609) 1.382 4.019 ( 0.531 0.000 -1.290) 1.395 4.334 ( 1.232 0.000 -0.697) 1.416 4.339 ( 1.906 0.000 0.236) 1.920 4.393 ( 4.979 0.000 -2.220) 5.451 4.503 ( 2.652 0.000 5.196) 5.833 4.562 ( 0.646 0.000 -0.080) 0.651 4.568 ( 2.396 0.000 1.526) 2.841 4.786 ( -1.031 0.000 -4.812) 4.921 4.820 ( 1.801 0.000 3.849) 4.250 4.904 ( -1.551 0.000 2.407) 2.864 4.935 ( -1.996 0.000 -2.709) 3.365 5.102 ( 0.938 0.000 4.299) 4.400 5.152 ( -0.109 0.000 7.891) 7.892 5.190 ( -3.877 0.000 -1.664) 4.219 5.279 ( -7.791 0.000 0.377) 7.800 5.313 ( -4.486 0.000 -5.251) 6.906 5.363 ( 0.587 0.000 -0.751) 0.953 5.589 ( -1.467 0.000 4.362) 4.602 5.636 ( 0.346 0.000 -8.224) 8.232 5.645 ( 0.401 0.000 0.950) 1.031 5.779 ( 4.243 0.000 6.352) 7.638 5.809 ( -2.372 0.000 -3.912) 4.575 5.848 ( -3.657 0.000 0.820) 3.748 6.117 ( -5.771 0.000 -5.813) 8.191 6.237 ( -5.293 0.000 -0.857) 5.362 ======================= Grid point 52 (19/32) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 8.282 0.000 7.334) 11.063 0.501 ( 5.973 0.000 -3.489) 6.917 0.524 ( 3.429 0.000 2.933) 4.512 0.586 ( 5.996 0.000 2.999) 6.704 0.597 ( 4.199 0.000 -1.127) 4.348 0.625 ( 3.760 0.000 0.084) 3.761 0.656 ( 3.011 0.000 0.710) 3.093 0.683 ( 1.314 0.000 -2.269) 2.622 0.744 ( -1.464 0.000 0.612) 1.587 0.761 ( 2.511 0.000 -2.523) 3.560 0.813 ( -0.873 0.000 2.636) 2.777 0.837 ( -1.804 0.000 -0.448) 1.859 0.854 ( -2.331 0.000 1.759) 2.920 0.875 ( -4.514 0.000 2.873) 5.351 0.893 ( 1.172 0.000 -4.735) 4.878 0.910 ( 7.677 0.000 -4.375) 8.836 0.933 ( 4.363 0.000 1.285) 4.548 0.959 ( -1.807 0.000 0.971) 2.052 0.992 ( 2.056 0.000 3.040) 3.670 1.004 ( -4.563 0.000 -2.839) 5.374 1.004 ( 0.559 0.000 -3.611) 3.654 1.057 ( 2.156 0.000 -0.022) 2.156 1.058 ( 2.705 0.000 1.000) 2.884 1.064 ( 1.799 0.000 0.708) 1.933 1.102 ( 0.875 0.000 -1.421) 1.668 1.122 ( -0.737 0.000 0.574) 0.934 1.159 ( -2.300 0.000 -2.557) 3.439 1.166 ( 2.163 0.000 0.428) 2.205 1.184 ( 2.517 0.000 -2.185) 3.333 1.230 ( -1.529 0.000 2.310) 2.771 1.250 ( -0.066 0.000 -2.010) 2.011 1.252 ( -2.282 0.000 0.979) 2.484 1.265 ( -0.579 0.000 -0.987) 1.144 1.286 ( 1.423 0.000 2.022) 2.472 1.297 ( -0.411 0.000 0.628) 0.751 1.348 ( -2.462 0.000 -1.081) 2.689 1.520 ( 9.229 0.000 -6.521) 11.300 1.522 ( 12.404 0.000 7.088) 14.287 1.563 ( 8.851 0.000 1.672) 9.007 1.596 ( 6.951 0.000 3.179) 7.644 1.620 ( 7.117 0.000 -0.325) 7.124 1.703 ( 10.745 0.000 -5.944) 12.279 1.711 ( 7.198 0.000 5.300) 8.939 1.764 ( 10.886 0.000 1.954) 11.060 1.853 ( 12.416 0.000 2.159) 12.602 1.878 ( 11.402 0.000 -2.213) 11.615 1.923 ( 3.755 0.000 -6.309) 7.341 1.990 ( 0.405 0.000 -4.037) 4.057 2.034 ( 3.738 0.000 7.222) 8.131 2.060 ( -2.878 0.000 -4.790) 5.588 2.069 ( -1.146 0.000 -0.781) 1.387 2.135 ( 2.735 0.000 2.571) 3.754 2.152 ( 0.807 0.000 1.357) 1.579 2.155 ( 2.119 0.000 3.368) 3.979 2.211 ( 5.421 0.000 0.490) 5.443 2.237 ( 1.853 0.000 -4.183) 4.575 2.256 ( -0.955 0.000 2.780) 2.939 2.317 ( -5.166 0.000 0.432) 5.184 2.356 ( -1.332 0.000 -5.022) 5.195 2.381 ( 0.688 0.000 3.495) 3.562 2.408 ( -0.209 0.000 -1.943) 1.954 2.460 ( -4.611 0.000 -3.882) 6.027 2.488 ( -9.665 0.000 0.626) 9.685 2.520 ( -2.390 0.000 4.400) 5.007 2.540 ( -5.973 0.000 1.561) 6.174 2.617 ( -10.821 0.000 6.817) 12.789 2.655 ( -3.581 0.000 -1.081) 3.741 2.673 ( -6.686 0.000 -4.032) 7.807 2.713 ( -1.227 0.000 -1.362) 1.833 2.741 ( -0.089 0.000 -2.569) 2.571 2.910 ( -9.522 0.000 4.467) 10.518 2.929 ( -8.060 0.000 -3.415) 8.754 3.508 ( -1.448 0.000 -0.027) 1.448 3.509 ( -1.378 0.000 -0.090) 1.381 3.570 ( 1.817 0.000 -0.172) 1.825 3.591 ( 1.729 0.000 1.048) 2.022 3.621 ( -0.415 0.000 0.064) 0.420 3.636 ( 0.210 0.000 0.032) 0.212 3.693 ( -1.760 0.000 0.335) 1.791 3.722 ( -2.990 0.000 -0.608) 3.051 3.906 ( 3.937 0.000 0.024) 3.937 3.951 ( -0.209 0.000 -0.306) 0.371 3.978 ( -0.857 0.000 0.963) 1.289 4.015 ( -0.710 0.000 -0.786) 1.060 4.369 ( 2.511 0.000 0.198) 2.519 4.395 ( 3.502 0.000 -0.272) 3.513 4.453 ( 2.319 0.000 -4.237) 4.830 4.517 ( -1.141 0.000 3.321) 3.511 4.587 ( 2.213 0.000 0.896) 2.388 4.644 ( 4.313 0.000 3.281) 5.419 4.739 ( -2.529 0.000 -4.665) 5.307 4.864 ( -0.761 0.000 2.246) 2.371 4.888 ( -0.380 0.000 0.983) 1.054 4.897 ( -1.225 0.000 -0.636) 1.380 5.072 ( -3.788 0.000 0.678) 3.849 5.091 ( -2.265 0.000 -3.917) 4.525 5.128 ( -4.699 0.000 -3.642) 5.945 5.178 ( -3.344 0.000 5.395) 6.347 5.272 ( -0.813 0.000 7.173) 7.219 5.309 ( -4.388 0.000 -3.067) 5.354 5.596 ( 0.333 0.000 -5.438) 5.448 5.603 ( 1.411 0.000 2.204) 2.617 5.697 ( 2.685 0.000 -1.405) 3.030 5.754 ( -2.816 0.000 -2.198) 3.572 5.779 ( -2.700 0.000 1.203) 2.956 5.828 ( -1.220 0.000 6.297) 6.414 6.039 ( -0.430 0.000 -6.292) 6.307 6.134 ( -5.229 0.000 1.816) 5.535 ======================= Grid point 53 (20/32) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 0.772 0.000 -2.529) 2.644 0.549 ( -0.772 0.000 2.529) 2.644 0.610 ( -2.690 0.000 -1.841) 3.260 0.610 ( 2.690 0.000 1.841) 3.260 0.669 ( -0.193 0.000 -1.414) 1.428 0.669 ( 0.193 0.000 1.414) 1.428 0.693 ( 1.598 0.000 -0.948) 1.859 0.693 ( -1.598 0.000 0.948) 1.859 0.762 ( -3.122 0.000 -1.174) 3.336 0.762 ( 3.122 0.000 1.174) 3.336 0.803 ( -1.252 0.000 -1.742) 2.145 0.803 ( 1.252 0.000 1.742) 2.145 0.846 ( -3.597 0.000 -4.516) 5.773 0.846 ( 3.597 0.000 4.516) 5.773 0.896 ( -3.953 0.000 -8.035) 8.955 0.896 ( 3.953 0.000 8.035) 8.955 0.932 ( 0.344 0.000 -2.160) 2.187 0.932 ( -0.344 0.000 2.160) 2.187 1.024 ( 2.035 0.000 -2.186) 2.987 1.024 ( -2.035 0.000 2.186) 2.987 1.040 ( 0.331 0.000 -4.710) 4.722 1.040 ( -0.331 0.000 4.710) 4.722 1.074 ( -1.913 0.000 -0.202) 1.923 1.074 ( 1.913 0.000 0.202) 1.923 1.120 ( -1.747 0.000 -2.049) 2.693 1.120 ( 1.747 0.000 2.049) 2.693 1.177 ( -4.249 0.000 -0.385) 4.267 1.177 ( 4.249 0.000 0.385) 4.267 1.213 ( 1.282 0.000 -2.474) 2.787 1.213 ( -1.282 0.000 2.474) 2.787 1.230 ( -2.864 0.000 -0.795) 2.972 1.230 ( 2.864 0.000 0.795) 2.972 1.282 ( -3.015 0.000 -0.802) 3.120 1.282 ( 3.015 0.000 0.802) 3.120 1.299 ( 1.293 0.000 -2.583) 2.888 1.299 ( -1.293 0.000 2.583) 2.888 1.644 ( 4.379 0.000 -7.835) 8.976 1.644 ( -4.379 0.000 7.835) 8.976 1.681 ( 0.842 0.000 -4.487) 4.565 1.681 ( -0.842 0.000 4.487) 4.565 1.780 ( -4.815 0.000 -6.523) 8.108 1.780 ( 4.815 0.000 6.523) 8.108 1.858 ( -4.745 0.000 -5.388) 7.180 1.858 ( 4.745 0.000 5.388) 7.180 1.914 ( 1.754 0.000 -2.411) 2.982 1.914 ( -1.754 0.000 2.411) 2.982 1.980 ( 2.038 0.000 -2.111) 2.934 1.980 ( -2.038 0.000 2.111) 2.934 2.099 ( -7.725 0.000 0.345) 7.733 2.099 ( 7.725 0.000 -0.345) 7.733 2.149 ( -8.808 0.000 -0.440) 8.819 2.149 ( 8.808 0.000 0.440) 8.819 2.167 ( -4.427 0.000 -0.836) 4.505 2.167 ( 4.427 0.000 0.836) 4.505 2.180 ( -1.336 0.000 0.368) 1.386 2.180 ( 1.336 0.000 -0.368) 1.386 2.290 ( -4.926 0.000 -2.936) 5.735 2.290 ( 4.926 0.000 2.936) 5.735 2.365 ( -0.088 0.000 -3.442) 3.443 2.365 ( 0.088 0.000 3.442) 3.443 2.398 ( -6.660 0.000 -0.572) 6.685 2.398 ( 6.660 0.000 0.572) 6.685 2.425 ( -2.924 0.000 -4.513) 5.378 2.425 ( 2.924 0.000 4.513) 5.378 2.501 ( 2.013 0.000 -0.941) 2.222 2.501 ( -2.013 0.000 0.941) 2.222 2.590 ( 2.374 0.000 -2.425) 3.394 2.590 ( -2.374 0.000 2.425) 3.394 2.766 ( 1.032 0.000 -2.666) 2.859 2.766 ( -1.032 0.000 2.666) 2.859 2.785 ( -1.482 0.000 -5.143) 5.352 2.785 ( 1.482 0.000 5.143) 5.352 3.492 ( -0.050 0.000 -0.200) 0.206 3.492 ( 0.050 0.000 0.200) 0.206 3.599 ( -1.048 0.000 0.094) 1.053 3.599 ( 1.048 0.000 -0.094) 1.053 3.632 ( -1.028 0.000 -0.643) 1.212 3.632 ( 1.028 0.000 0.643) 1.212 3.680 ( -0.897 0.000 -0.579) 1.068 3.680 ( 0.897 0.000 0.579) 1.068 3.947 ( -0.428 0.000 -0.491) 0.652 3.947 ( 0.428 0.000 0.491) 0.652 3.989 ( -1.602 0.000 -0.454) 1.665 3.989 ( 1.602 0.000 0.454) 1.665 4.415 ( -1.531 0.000 -0.728) 1.695 4.415 ( 1.531 0.000 0.728) 1.695 4.490 ( 3.031 0.000 -4.388) 5.333 4.490 ( -3.031 0.000 4.388) 5.333 4.657 ( -4.268 0.000 -3.178) 5.321 4.657 ( 4.268 0.000 3.178) 5.321 4.762 ( -7.215 0.000 -1.914) 7.464 4.762 ( 7.215 0.000 1.914) 7.464 4.886 ( 0.089 0.000 -0.711) 0.716 4.886 ( -0.089 0.000 0.711) 0.716 5.060 ( -0.720 0.000 -1.045) 1.269 5.060 ( 0.720 0.000 1.045) 1.269 5.109 ( -4.809 0.000 -2.074) 5.237 5.109 ( 4.809 0.000 2.074) 5.237 5.264 ( 1.167 0.000 -4.099) 4.262 5.264 ( -1.167 0.000 4.099) 4.262 5.616 ( 1.355 0.000 -0.895) 1.624 5.616 ( -1.355 0.000 0.895) 1.624 5.709 ( -0.399 0.000 -0.476) 0.621 5.709 ( 0.399 0.000 0.476) 0.621 5.792 ( 3.109 0.000 -2.506) 3.993 5.792 ( -3.109 0.000 2.506) 3.993 6.058 ( 3.583 0.000 -3.748) 5.185 6.058 ( -3.583 0.000 3.748) 5.185 ======================= Grid point 57 (21/32) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( -1.028 7.974 -7.653) 11.100 0.326 ( 1.028 7.974 7.653) 11.100 0.382 ( -0.824 8.503 -6.476) 10.720 0.382 ( 0.824 8.503 6.476) 10.720 0.532 ( -0.476 1.337 -0.895) 1.678 0.532 ( 0.476 1.337 0.895) 1.678 0.657 ( 1.821 10.138 -9.110) 13.751 0.657 ( -1.821 10.138 9.110) 13.751 0.709 ( -0.892 2.812 -1.628) 3.370 0.709 ( 0.892 2.812 1.628) 3.370 0.736 ( -0.558 -0.230 -4.543) 4.583 0.736 ( 0.558 -0.230 4.543) 4.583 0.831 ( -0.253 -0.898 -1.801) 2.028 0.831 ( 0.253 -0.898 1.801) 2.028 0.912 ( -0.695 -2.221 -0.449) 2.370 0.912 ( 0.695 -2.221 0.449) 2.370 0.938 ( 2.393 -0.892 -2.360) 3.477 0.938 ( -2.393 -0.892 2.360) 3.477 0.989 ( 1.493 0.997 -3.570) 3.996 0.989 ( -1.493 0.997 3.570) 3.996 0.999 ( -1.196 -1.784 -1.346) 2.535 0.999 ( 1.196 -1.784 1.346) 2.535 1.055 ( -1.576 -0.342 -2.762) 3.198 1.055 ( 1.576 -0.342 2.762) 3.198 1.120 ( -2.566 0.674 -0.840) 2.783 1.120 ( 2.566 0.674 0.840) 2.783 1.127 ( -2.341 -0.732 -1.397) 2.823 1.127 ( 2.341 -0.732 1.397) 2.823 1.178 ( -1.629 1.240 -2.228) 3.025 1.178 ( 1.629 1.240 2.228) 3.025 1.236 ( -2.316 3.655 -0.572) 4.365 1.236 ( 2.316 3.655 0.572) 4.365 1.318 ( 0.751 1.396 -1.515) 2.193 1.318 ( -0.751 1.396 1.515) 2.193 1.344 ( -3.507 0.085 -1.016) 3.652 1.344 ( 3.507 0.085 1.016) 3.652 1.392 ( 0.423 0.621 -1.341) 1.537 1.392 ( -0.423 0.621 1.341) 1.537 1.426 ( -1.843 -0.583 -3.002) 3.571 1.426 ( 1.843 -0.583 3.002) 3.571 1.483 ( -3.123 6.924 -1.828) 7.813 1.483 ( 3.123 6.924 1.828) 7.813 1.527 ( -1.364 6.151 -2.783) 6.888 1.527 ( 1.364 6.151 2.783) 6.888 1.698 ( -0.853 5.003 -5.528) 7.504 1.698 ( 0.853 5.003 5.528) 7.504 1.769 ( -0.994 5.152 -4.731) 7.065 1.769 ( 0.994 5.152 4.731) 7.065 2.035 ( 0.108 -0.614 -1.437) 1.566 2.035 ( -0.108 -0.614 1.437) 1.566 2.105 ( -0.390 0.279 -0.382) 0.613 2.105 ( 0.390 0.279 0.382) 0.613 2.148 ( 0.192 0.091 -2.081) 2.092 2.148 ( -0.192 0.091 2.081) 2.092 2.194 ( -0.041 -1.648 -2.425) 2.932 2.194 ( 0.041 -1.648 2.425) 2.932 2.281 ( -0.726 1.140 -3.377) 3.638 2.281 ( 0.726 1.140 3.377) 3.638 2.362 ( 1.812 -0.294 -4.836) 5.172 2.362 ( -1.812 -0.294 4.836) 5.172 2.475 ( -0.282 0.076 -5.077) 5.085 2.475 ( 0.282 0.076 5.077) 5.085 2.583 ( 1.925 -3.576 -3.857) 5.601 2.583 ( -1.925 -3.576 3.857) 5.601 2.622 ( 1.577 -6.298 -0.902) 6.554 2.622 ( -1.577 -6.298 0.902) 6.554 2.810 ( 1.276 1.288 -2.036) 2.726 2.810 ( -1.276 1.288 2.036) 2.726 2.923 ( -0.192 -0.068 -1.740) 1.752 2.923 ( 0.192 -0.068 1.740) 1.752 3.041 ( 0.215 -7.578 -2.328) 7.930 3.041 ( -0.215 -7.578 2.328) 7.930 3.502 ( -1.305 1.564 -0.918) 2.235 3.502 ( 1.305 1.564 0.918) 2.235 3.564 ( -0.020 -0.075 -0.714) 0.718 3.564 ( 0.020 -0.075 0.714) 0.718 3.632 ( -0.880 -0.622 -0.556) 1.213 3.632 ( 0.880 -0.622 0.556) 1.213 3.777 ( -0.004 0.785 -2.127) 2.267 3.777 ( 0.004 0.785 2.127) 2.267 3.892 ( -1.009 -1.073 -1.507) 2.107 3.892 ( 1.009 -1.073 1.507) 2.107 4.009 ( 0.352 -0.489 -0.289) 0.668 4.009 ( -0.352 -0.489 0.289) 0.668 4.356 ( -0.787 1.145 -0.546) 1.493 4.356 ( 0.787 1.145 0.546) 1.493 4.427 ( -2.418 4.156 -4.657) 6.693 4.427 ( 2.418 4.156 4.657) 6.693 4.566 ( -0.766 1.224 -0.179) 1.455 4.566 ( 0.766 1.224 0.179) 1.455 4.812 ( 0.639 0.641 -3.798) 3.904 4.812 ( -0.639 0.641 3.798) 3.904 4.944 ( -2.698 0.400 0.543) 2.781 4.944 ( 2.698 0.400 -0.543) 2.781 5.083 ( -1.733 -0.734 -4.498) 4.875 5.083 ( 1.733 -0.734 4.498) 4.875 5.213 ( -6.345 -5.067 -4.675) 9.369 5.213 ( 6.345 -5.067 4.675) 9.369 5.363 ( -1.907 -0.455 -4.271) 4.699 5.363 ( 1.907 -0.455 4.271) 4.699 5.567 ( 1.179 -3.737 -3.015) 4.944 5.567 ( -1.179 -3.737 3.015) 4.944 5.672 ( -0.199 -1.895 -4.164) 4.579 5.672 ( 0.199 -1.895 4.164) 4.579 5.880 ( -2.276 -0.697 -3.147) 3.946 5.880 ( 2.276 -0.697 3.147) 3.946 6.140 ( -2.668 -8.585 -1.906) 9.190 6.140 ( 2.668 -8.585 1.906) 9.190 ======================= Grid point 59 (22/32) ======================= q-point: ( 0.17 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( 7.776 3.690 -5.804) 10.381 0.414 ( 4.507 6.360 -1.105) 7.873 0.422 ( 5.902 4.873 8.835) 11.689 0.463 ( 5.489 5.206 3.055) 8.159 0.547 ( 2.231 1.734 -1.208) 3.073 0.578 ( 3.358 1.377 -0.959) 3.754 0.677 ( 1.292 1.824 -1.136) 2.507 0.685 ( 1.936 4.760 -0.846) 5.208 0.723 ( 1.617 0.646 -4.271) 4.612 0.755 ( 2.672 -0.121 2.430) 3.614 0.759 ( 5.678 2.906 -2.166) 6.736 0.821 ( 4.544 4.122 3.095) 6.871 0.845 ( 1.713 -1.528 -1.667) 2.837 0.866 ( 2.284 -0.023 1.449) 2.705 0.881 ( -1.970 -1.142 0.362) 2.306 0.910 ( -0.192 -0.742 0.325) 0.833 0.919 ( -1.915 -2.024 1.119) 3.003 0.945 ( 0.667 0.014 -0.310) 0.736 0.962 ( -0.939 0.264 -0.100) 0.980 0.997 ( -0.067 -1.354 0.351) 1.400 1.010 ( -0.919 2.487 1.142) 2.887 1.023 ( -2.550 0.218 2.906) 3.872 1.064 ( 2.239 0.030 -2.131) 3.091 1.073 ( 2.377 1.548 -0.651) 2.911 1.094 ( 1.053 0.366 -2.197) 2.464 1.114 ( 2.042 -1.292 -1.088) 2.650 1.144 ( 1.637 0.020 -1.945) 2.542 1.150 ( -0.121 1.048 2.169) 2.412 1.178 ( 1.844 -0.991 0.542) 2.162 1.202 ( 0.239 -0.838 1.003) 1.329 1.219 ( 1.786 0.077 2.289) 2.904 1.270 ( -1.695 1.353 -0.163) 2.175 1.287 ( -2.135 -2.729 1.700) 3.860 1.302 ( 0.208 -0.319 1.093) 1.158 1.351 ( -2.413 1.747 -0.348) 2.999 1.354 ( 0.065 2.819 0.292) 2.835 1.374 ( 1.016 1.157 -1.986) 2.513 1.387 ( -0.269 2.026 -1.191) 2.366 1.401 ( 0.566 -1.769 -0.366) 1.894 1.437 ( 2.724 -2.910 -3.304) 5.178 1.477 ( 3.714 -0.659 -6.349) 7.385 1.503 ( 3.880 -2.051 3.642) 5.702 1.618 ( 4.111 7.560 1.495) 8.735 1.653 ( 8.833 7.871 2.423) 12.077 1.704 ( 10.652 7.792 -1.279) 13.259 1.817 ( 6.501 5.646 -3.262) 9.207 1.852 ( 6.607 3.844 4.040) 8.646 1.923 ( 9.757 1.994 2.150) 10.188 2.010 ( -2.044 -1.335 1.322) 2.777 2.019 ( -0.939 -0.050 -0.521) 1.075 2.099 ( 0.205 0.963 -1.360) 1.679 2.111 ( 0.051 0.125 0.583) 0.598 2.140 ( 0.122 -0.246 0.256) 0.375 2.144 ( -0.978 -0.464 0.350) 1.137 2.188 ( 0.492 -0.163 -1.278) 1.379 2.202 ( 0.078 -2.247 1.739) 2.842 2.264 ( 0.240 1.644 -4.104) 4.428 2.308 ( 1.155 -0.717 0.694) 1.526 2.356 ( -0.261 0.952 3.639) 3.770 2.376 ( 0.926 -0.395 -3.733) 3.867 2.447 ( -1.437 -0.309 -2.700) 3.075 2.493 ( -0.253 -2.026 3.546) 4.092 2.551 ( -2.272 -2.240 2.998) 4.378 2.577 ( -3.124 -4.150 1.473) 5.400 2.594 ( -1.729 -3.714 -2.334) 4.715 2.632 ( -0.522 -4.646 -1.753) 4.993 2.741 ( -5.044 0.880 0.477) 5.142 2.778 ( -2.992 2.700 -2.553) 4.771 2.854 ( -6.408 0.579 1.455) 6.596 2.890 ( -3.914 1.592 0.495) 4.254 3.002 ( -3.301 -5.291 -0.326) 6.245 3.005 ( -3.462 -5.245 0.090) 6.285 3.495 ( 0.910 0.777 0.071) 1.199 3.546 ( -1.371 -0.528 -0.070) 1.471 3.558 ( 1.985 0.942 0.193) 2.205 3.567 ( 0.907 0.377 0.530) 1.116 3.634 ( 0.770 -0.089 -0.417) 0.880 3.649 ( -0.006 0.755 1.070) 1.309 3.757 ( -1.327 0.190 -1.248) 1.831 3.785 ( -3.762 2.578 2.275) 5.096 3.825 ( 1.987 -0.727 -1.866) 2.821 3.936 ( 1.041 -1.765 -1.072) 2.312 3.988 ( -1.625 -1.179 0.383) 2.044 4.005 ( -0.579 -0.709 -0.403) 1.000 4.338 ( -0.230 0.617 0.735) 0.987 4.342 ( -0.198 0.285 -0.483) 0.595 4.431 ( 2.303 2.686 -2.801) 4.513 4.491 ( 1.122 -0.841 2.765) 3.100 4.565 ( 0.506 0.552 0.187) 0.771 4.601 ( 2.435 2.276 1.874) 3.824 4.792 ( -1.479 0.255 -4.593) 4.832 4.824 ( 0.947 -0.053 3.313) 3.446 4.908 ( -1.493 0.766 1.428) 2.204 4.960 ( -1.212 1.977 -3.020) 3.808 5.082 ( 0.872 -4.516 4.648) 6.539 5.102 ( -2.106 -1.672 -3.820) 4.671 5.119 ( -0.976 -2.442 4.915) 5.575 5.265 ( -3.832 -0.406 -4.513) 5.934 5.342 ( 1.195 -0.260 -2.385) 2.680 5.386 ( 0.057 1.465 3.729) 4.007 5.542 ( -1.358 -4.303 3.004) 5.421 5.592 ( 1.435 -3.470 0.503) 3.789 5.611 ( -3.535 -2.607 -4.643) 6.391 5.705 ( 1.231 -4.516 1.059) 4.799 5.812 ( -2.957 -1.159 -0.981) 3.324 5.884 ( -2.853 0.413 3.312) 4.391 6.044 ( -4.729 -6.410 -4.770) 9.285 6.128 ( -3.555 -8.418 0.840) 9.176 ======================= Grid point 60 (23/32) ======================= q-point: ( 0.33 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 6.353 0.866 -1.430) 6.569 0.536 ( 6.663 2.266 0.415) 7.050 0.548 ( 6.432 1.928 5.105) 8.435 0.566 ( 2.374 2.779 -1.150) 3.831 0.617 ( 4.824 2.146 3.042) 6.094 0.630 ( 2.877 1.456 -0.179) 3.229 0.702 ( 1.784 0.369 -0.320) 1.850 0.723 ( 0.726 3.360 -0.744) 3.517 0.741 ( 1.471 0.569 -0.925) 1.829 0.787 ( 0.159 1.260 -0.048) 1.271 0.821 ( -1.840 -0.171 0.909) 2.059 0.841 ( -0.418 -0.268 -0.406) 0.641 0.859 ( 0.089 -0.920 -1.219) 1.530 0.872 ( 1.140 0.157 1.063) 1.566 0.885 ( -1.626 0.512 2.853) 3.323 0.900 ( 1.133 -0.498 -0.995) 1.588 0.917 ( 3.993 0.017 -0.079) 3.994 0.958 ( -2.610 -0.413 -0.577) 2.705 0.971 ( 1.070 -0.842 -1.749) 2.217 0.992 ( -1.040 -2.162 0.270) 2.414 1.011 ( 1.995 -0.585 -0.602) 2.164 1.031 ( -2.522 0.742 -5.489) 6.086 1.054 ( 1.828 0.290 3.178) 3.678 1.092 ( -0.664 0.768 -0.570) 1.164 1.117 ( 1.138 0.890 0.891) 1.697 1.128 ( 2.490 0.520 -0.358) 2.569 1.149 ( 1.386 0.303 -1.240) 1.884 1.168 ( -1.115 -0.849 0.250) 1.423 1.193 ( -0.619 0.490 -0.593) 0.988 1.222 ( -1.099 -1.171 0.015) 1.606 1.236 ( -0.683 0.825 0.480) 1.174 1.253 ( 0.567 0.564 1.928) 2.087 1.263 ( 0.174 -0.670 -0.836) 1.085 1.313 ( 0.570 0.515 -0.930) 1.206 1.326 ( -1.020 -0.511 -0.080) 1.143 1.374 ( -0.410 3.682 -1.110) 3.867 1.420 ( 6.746 -5.732 0.128) 8.853 1.433 ( 7.959 -6.085 -0.197) 10.021 1.481 ( 7.071 -5.116 4.138) 9.659 1.530 ( 7.715 -8.450 -2.884) 11.800 1.587 ( 6.446 -5.179 2.182) 8.552 1.644 ( 10.365 -3.233 -1.182) 10.922 1.713 ( 3.362 3.581 -1.859) 5.252 1.825 ( 1.647 -0.449 2.004) 2.632 1.875 ( 5.458 -0.839 2.073) 5.898 1.879 ( 2.753 0.544 3.517) 4.499 1.923 ( 2.550 -0.065 -2.780) 3.773 1.984 ( -3.149 -1.899 -1.393) 3.932 2.030 ( 2.219 -0.891 -0.112) 2.394 2.044 ( 1.717 -2.281 -0.030) 2.856 2.091 ( -0.798 0.348 -2.854) 2.984 2.120 ( 0.594 0.002 -1.382) 1.504 2.151 ( 2.582 1.401 2.038) 3.575 2.165 ( 2.553 1.786 1.044) 3.286 2.194 ( -0.812 -0.802 -0.214) 1.162 2.229 ( 1.921 -1.735 1.763) 3.132 2.263 ( 0.625 1.363 -0.508) 1.583 2.314 ( -1.648 -2.405 -1.587) 3.320 2.347 ( 0.814 0.978 -1.241) 1.777 2.406 ( 2.013 2.543 1.681) 3.653 2.416 ( -1.278 0.375 1.041) 1.690 2.483 ( -6.537 1.714 -0.187) 6.760 2.487 ( -3.251 -0.157 0.637) 3.317 2.497 ( -2.856 0.119 0.502) 2.902 2.528 ( -0.424 0.099 -0.427) 0.610 2.600 ( -2.064 -1.425 -0.087) 2.510 2.659 ( -4.435 2.009 -4.143) 6.393 2.721 ( -3.321 3.308 2.875) 5.499 2.760 ( -0.847 5.222 1.351) 5.460 2.810 ( -2.753 4.059 -1.154) 5.039 2.925 ( -5.020 0.560 1.179) 5.187 2.927 ( -4.523 0.263 -1.428) 4.751 3.506 ( -0.319 0.749 0.006) 0.814 3.516 ( -1.578 0.018 -0.023) 1.579 3.571 ( 1.252 0.172 0.137) 1.272 3.611 ( 1.887 0.524 0.330) 1.986 3.635 ( -0.586 1.572 0.201) 1.690 3.648 ( -0.051 0.781 0.132) 0.794 3.711 ( -2.814 2.063 0.272) 3.500 3.721 ( -2.397 -0.185 -0.730) 2.512 3.890 ( 3.487 -1.454 0.426) 3.802 3.943 ( 0.189 -0.952 -0.406) 1.052 3.964 ( -0.911 -1.709 0.367) 1.971 3.987 ( -1.209 -2.074 -0.568) 2.467 4.358 ( 2.251 -0.987 0.105) 2.461 4.374 ( 3.345 -1.913 -0.396) 3.874 4.447 ( 0.044 -0.186 -2.268) 2.276 4.495 ( -1.363 -1.989 2.512) 3.483 4.586 ( 1.796 0.125 0.770) 1.958 4.658 ( 3.125 0.975 2.397) 4.057 4.734 ( -3.372 -0.730 -4.221) 5.451 4.832 ( -2.343 -2.428 1.609) 3.738 4.897 ( 0.051 0.992 -0.730) 1.232 4.923 ( -1.595 1.743 -1.394) 2.743 5.039 ( -1.227 -1.742 -0.102) 2.133 5.086 ( -2.441 -0.690 2.154) 3.328 5.109 ( -2.402 -1.663 -1.756) 3.408 5.193 ( -1.902 1.197 4.207) 4.770 5.284 ( -3.387 1.756 -1.610) 4.141 5.373 ( -3.992 4.034 1.791) 5.952 5.540 ( 0.967 -4.642 -2.887) 5.551 5.574 ( 1.495 -3.200 -0.287) 3.544 5.631 ( 2.285 -5.060 -1.964) 5.889 5.704 ( -1.701 -5.145 2.843) 6.120 5.773 ( -1.395 -0.417 -1.017) 1.776 5.825 ( -3.683 -1.132 3.848) 5.446 5.970 ( -0.820 -6.184 -5.203) 8.123 6.051 ( -4.385 -7.293 1.659) 8.670 ======================= Grid point 61 (24/32) ======================= q-point: ( 0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 0.574 1.493 -0.878) 1.825 0.565 ( -0.574 1.493 0.878) 1.825 0.625 ( -0.481 2.087 -2.084) 2.988 0.625 ( 0.481 2.087 2.084) 2.988 0.677 ( -0.656 0.476 -2.808) 2.923 0.677 ( 0.656 0.476 2.808) 2.923 0.712 ( -1.425 2.288 -1.695) 3.184 0.712 ( 1.425 2.288 1.695) 3.184 0.754 ( -0.993 0.103 -1.549) 1.843 0.754 ( 0.993 0.103 1.549) 1.843 0.858 ( -1.558 1.589 -2.375) 3.254 0.858 ( 1.558 1.589 2.375) 3.254 0.861 ( -3.614 -0.813 -2.597) 4.524 0.861 ( 3.614 -0.813 2.597) 4.524 0.884 ( 0.769 1.846 -4.022) 4.492 0.884 ( -0.769 1.846 4.022) 4.492 0.918 ( 1.125 -1.401 -2.394) 2.993 0.918 ( -1.125 -1.401 2.394) 2.993 0.979 ( -1.014 -1.135 -2.797) 3.184 0.979 ( 1.014 -1.135 2.797) 3.184 1.016 ( -0.356 -1.416 -0.216) 1.476 1.016 ( 0.356 -1.416 0.216) 1.476 1.101 ( -0.568 -0.076 -2.953) 3.008 1.101 ( 0.568 -0.076 2.953) 3.008 1.133 ( -1.254 -2.697 -1.121) 3.178 1.133 ( 1.254 -2.697 1.121) 3.178 1.171 ( -1.556 2.898 -1.159) 3.487 1.171 ( 1.556 2.898 1.159) 3.487 1.178 ( -0.978 -0.790 -2.443) 2.748 1.178 ( 0.978 -0.790 2.443) 2.748 1.242 ( -0.617 0.359 -1.609) 1.760 1.242 ( 0.617 0.359 1.609) 1.760 1.287 ( -1.952 0.455 -0.908) 2.201 1.287 ( 1.952 0.455 0.908) 2.201 1.344 ( -1.371 2.148 -0.874) 2.694 1.344 ( 1.371 2.148 0.874) 2.694 1.571 ( 0.803 -6.540 -5.691) 8.707 1.571 ( -0.803 -6.540 5.691) 8.707 1.610 ( -2.920 -7.786 -6.779) 10.729 1.610 ( 2.920 -7.786 6.779) 10.729 1.655 ( -5.976 -7.791 -4.622) 10.853 1.655 ( 5.976 -7.791 4.622) 10.853 1.773 ( -4.268 -7.008 -3.577) 8.951 1.773 ( 4.268 -7.008 3.577) 8.951 1.916 ( -1.135 -3.836 -4.746) 6.207 1.916 ( 1.135 -3.836 4.746) 6.207 1.995 ( -4.692 -6.009 -3.056) 8.213 1.995 ( 4.692 -6.009 3.056) 8.213 2.021 ( -3.579 0.033 -2.657) 4.458 2.021 ( 3.579 0.033 2.657) 4.458 2.080 ( -1.418 -1.767 -1.960) 2.995 2.080 ( 1.418 -1.767 1.960) 2.995 2.187 ( 0.454 -0.026 -1.659) 1.720 2.187 ( -0.454 -0.026 1.659) 1.720 2.226 ( 2.742 2.389 -2.359) 4.335 2.226 ( -2.742 2.389 2.359) 4.335 2.291 ( -6.309 1.858 -3.637) 7.516 2.291 ( 6.309 1.858 3.637) 7.516 2.341 ( -3.443 0.865 -3.060) 4.687 2.341 ( 3.443 0.865 3.060) 4.687 2.428 ( 0.855 1.300 -2.177) 2.676 2.428 ( -0.855 1.300 2.177) 2.676 2.501 ( -0.445 -1.092 -0.442) 1.259 2.501 ( 0.445 -1.092 0.442) 1.259 2.540 ( -4.865 6.691 -3.160) 8.856 2.540 ( 4.865 6.691 3.160) 8.856 2.635 ( 0.848 7.130 -2.450) 7.587 2.635 ( -0.848 7.130 2.450) 7.587 2.823 ( -1.720 4.428 -2.217) 5.242 2.823 ( 1.720 4.428 2.217) 5.242 2.834 ( 2.743 3.655 -2.851) 5.386 2.834 ( -2.743 3.655 2.851) 5.386 3.498 ( -0.096 0.651 -0.010) 0.658 3.498 ( 0.096 0.651 0.010) 0.658 3.605 ( -1.875 0.613 -0.097) 1.975 3.605 ( 1.875 0.613 0.097) 1.975 3.643 ( -0.460 0.805 -0.767) 1.204 3.643 ( 0.460 0.805 0.767) 1.204 3.687 ( -0.529 0.629 -0.534) 0.981 3.687 ( 0.529 0.629 0.534) 0.981 3.939 ( -0.833 -0.977 -0.696) 1.460 3.939 ( 0.833 -0.977 0.696) 1.460 3.961 ( -0.517 -2.515 -0.851) 2.705 3.961 ( 0.517 -2.515 0.851) 2.705 4.409 ( -2.034 -0.822 -1.020) 2.420 4.409 ( 2.034 -0.822 1.020) 2.420 4.454 ( 2.639 -3.162 -3.080) 5.143 4.454 ( -2.639 -3.162 3.080) 5.143 4.646 ( -3.863 -0.856 -2.644) 4.759 4.646 ( 3.863 -0.856 2.644) 4.759 4.745 ( -5.300 -1.315 -1.929) 5.791 4.745 ( 5.300 -1.315 1.929) 5.791 4.897 ( 0.561 0.930 -1.309) 1.701 4.897 ( -0.561 0.930 1.309) 1.701 5.046 ( 0.378 -1.021 -6.177) 6.272 5.046 ( -0.378 -1.021 6.177) 6.272 5.127 ( -5.030 1.614 0.040) 5.283 5.127 ( 5.030 1.614 -0.040) 5.283 5.293 ( -3.303 2.066 -1.778) 4.282 5.293 ( 3.303 2.066 1.778) 4.282 5.576 ( -0.147 -3.725 -1.220) 3.922 5.576 ( 0.147 -3.725 1.220) 3.922 5.668 ( 2.853 -3.993 -2.881) 5.690 5.668 ( -2.853 -3.993 2.881) 5.690 5.774 ( 2.393 -1.658 -2.926) 4.128 5.774 ( -2.393 -1.658 2.926) 4.128 5.985 ( 2.419 -6.658 -4.377) 8.326 5.985 ( -2.419 -6.658 4.377) 8.326 ======================= Grid point 65 (25/32) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 1.279 7.190 -4.309) 8.479 0.488 ( -1.279 7.190 4.309) 8.479 0.523 ( -1.742 5.351 0.132) 5.629 0.523 ( 1.742 5.351 -0.132) 5.629 0.589 ( -1.055 3.837 -2.453) 4.675 0.589 ( 1.055 3.837 2.453) 4.675 0.700 ( 0.549 -1.179 -1.509) 1.992 0.700 ( -0.549 -1.179 1.509) 1.992 0.747 ( 0.559 1.714 -2.664) 3.217 0.747 ( -0.559 1.714 2.664) 3.217 0.807 ( -0.580 -0.684 -2.967) 3.099 0.807 ( 0.580 -0.684 2.967) 3.099 0.862 ( 0.276 2.221 -2.290) 3.202 0.862 ( -0.276 2.221 2.290) 3.202 0.900 ( -0.870 1.249 -1.997) 2.511 0.900 ( 0.870 1.249 1.997) 2.511 0.939 ( -0.855 -2.567 -0.626) 2.777 0.939 ( 0.855 -2.567 0.626) 2.777 0.970 ( -3.824 5.139 -0.517) 6.426 0.970 ( 3.824 5.139 0.517) 6.426 0.984 ( 1.643 -1.378 -3.154) 3.813 0.984 ( -1.643 -1.378 3.154) 3.813 1.052 ( -0.694 0.220 -1.138) 1.350 1.052 ( 0.694 0.220 1.138) 1.351 1.111 ( -2.045 -1.159 -3.036) 3.839 1.111 ( 2.045 -1.159 3.036) 3.839 1.143 ( -0.810 1.638 -2.870) 3.402 1.143 ( 0.810 1.638 2.870) 3.402 1.176 ( -0.740 -1.620 -1.753) 2.499 1.176 ( 0.740 -1.620 1.753) 2.499 1.256 ( -0.136 -2.188 -0.851) 2.352 1.256 ( 0.136 -2.188 0.851) 2.352 1.309 ( 0.719 0.160 -2.137) 2.261 1.309 ( -0.719 0.160 2.137) 2.261 1.344 ( 0.358 -0.454 -0.933) 1.098 1.344 ( -0.358 -0.454 0.933) 1.098 1.452 ( -2.939 5.169 -1.961) 6.261 1.452 ( 2.939 5.169 1.961) 6.261 1.496 ( 4.175 7.154 -3.178) 8.871 1.496 ( -4.175 7.154 3.178) 8.871 1.618 ( 1.035 9.286 -3.691) 10.047 1.618 ( -1.035 9.286 3.691) 10.047 1.746 ( 1.882 10.032 -2.391) 10.484 1.746 ( -1.882 10.032 2.391) 10.484 1.812 ( 2.361 5.761 -5.346) 8.206 1.812 ( -2.361 5.761 5.346) 8.206 1.863 ( -3.064 3.354 -7.557) 8.817 1.863 ( 3.064 3.354 7.557) 8.817 2.024 ( 2.416 0.337 -2.997) 3.864 2.024 ( -2.416 0.337 2.997) 3.864 2.108 ( 0.976 0.322 -1.545) 1.856 2.108 ( -0.976 0.322 1.545) 1.856 2.133 ( 1.111 -0.613 -1.008) 1.620 2.133 ( -1.111 -0.613 1.008) 1.620 2.175 ( -0.860 -0.324 -0.915) 1.297 2.175 ( 0.860 -0.324 0.915) 1.297 2.277 ( 0.431 -1.893 -3.259) 3.793 2.277 ( -0.431 -1.893 3.259) 3.793 2.382 ( -0.305 0.265 -3.661) 3.684 2.382 ( 0.305 0.265 3.661) 3.684 2.438 ( 0.615 -2.729 -3.741) 4.672 2.438 ( -0.615 -2.729 3.741) 4.672 2.482 ( -0.187 -4.352 -1.261) 4.535 2.482 ( 0.187 -4.352 1.261) 4.535 2.574 ( 1.138 1.684 -2.929) 3.565 2.574 ( -1.138 1.684 2.929) 3.565 2.791 ( -1.091 -4.585 0.137) 4.715 2.791 ( 1.091 -4.585 -0.137) 4.715 2.845 ( -2.647 -8.826 -1.678) 9.366 2.845 ( 2.647 -8.826 1.678) 9.366 2.888 ( 1.537 -4.731 -2.728) 5.673 2.888 ( -1.537 -4.731 2.728) 5.673 3.526 ( -1.248 0.677 -0.579) 1.534 3.526 ( 1.248 0.677 0.579) 1.534 3.549 ( -0.629 -1.173 -0.705) 1.506 3.549 ( 0.629 -1.173 0.705) 1.506 3.621 ( -0.412 -0.475 -0.252) 0.678 3.621 ( 0.412 -0.475 0.252) 0.678 3.778 ( -0.224 -0.179 -1.483) 1.511 3.778 ( 0.224 -0.179 1.483) 1.511 3.912 ( 0.491 1.952 -2.170) 2.960 3.912 ( -0.491 1.952 2.170) 2.960 4.000 ( -0.839 -0.378 -0.144) 0.931 4.000 ( 0.839 -0.378 0.144) 0.931 4.385 ( -0.670 1.876 -1.022) 2.239 4.385 ( 0.670 1.876 1.022) 2.239 4.474 ( 0.746 0.654 -3.361) 3.504 4.474 ( -0.746 0.654 3.361) 3.504 4.604 ( -1.542 2.361 -1.036) 3.004 4.604 ( 1.542 2.361 1.036) 3.004 4.809 ( 0.817 -1.101 -3.303) 3.576 4.809 ( -0.817 -1.101 3.303) 3.576 4.954 ( -1.450 0.603 0.162) 1.579 4.954 ( 1.450 0.603 -0.162) 1.579 5.068 ( -0.244 -0.646 -4.510) 4.563 5.068 ( 0.244 -0.646 4.510) 4.563 5.153 ( -4.694 -0.912 -3.418) 5.877 5.153 ( 4.694 -0.912 3.418) 5.877 5.354 ( -2.059 -0.801 -1.698) 2.787 5.354 ( 2.059 -0.801 1.698) 2.787 5.476 ( 0.604 -4.682 -2.502) 5.342 5.476 ( -0.604 -4.682 2.502) 5.342 5.629 ( 0.053 -2.038 -2.144) 2.958 5.629 ( -0.053 -2.038 2.144) 2.958 5.823 ( -2.460 -4.389 -1.437) 5.232 5.823 ( 2.460 -4.389 1.437) 5.232 5.996 ( -1.588 -5.463 -1.228) 5.820 5.996 ( 1.588 -5.463 1.228) 5.820 ======================= Grid point 67 (26/32) ======================= q-point: ( 0.17 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( -0.029 7.738 -0.750) 7.774 0.523 ( 4.138 4.683 0.795) 6.300 0.545 ( 2.788 6.778 0.572) 7.351 0.572 ( 1.657 4.293 1.368) 4.801 0.593 ( 3.485 2.748 -0.181) 4.441 0.636 ( 3.108 3.684 -0.017) 4.820 0.704 ( 0.808 0.118 0.231) 0.849 0.704 ( 0.483 -0.628 -0.839) 1.154 0.749 ( 0.519 0.890 -0.747) 1.273 0.753 ( 1.178 1.174 -2.967) 3.401 0.803 ( 1.121 -1.104 -1.519) 2.188 0.831 ( -1.342 -0.719 0.293) 1.550 0.836 ( 0.915 -1.545 1.310) 2.222 0.860 ( 0.177 0.434 -0.098) 0.479 0.883 ( -0.162 3.275 -1.831) 3.756 0.919 ( 0.832 0.917 -1.028) 1.609 0.923 ( -1.978 0.079 0.932) 2.188 0.951 ( 0.657 0.206 2.557) 2.649 0.963 ( -0.153 -1.260 -1.063) 1.655 0.976 ( 2.714 -1.145 2.494) 3.860 1.014 ( 0.179 -1.039 -2.064) 2.318 1.030 ( 1.669 -1.275 1.496) 2.579 1.045 ( 0.808 1.395 1.702) 2.344 1.065 ( 0.699 -0.212 -3.083) 3.168 1.109 ( 1.221 -0.425 -0.384) 1.349 1.115 ( -0.382 2.136 -0.992) 2.386 1.159 ( -0.082 -0.261 2.618) 2.632 1.170 ( 1.753 1.042 0.517) 2.104 1.176 ( 0.540 -2.654 2.211) 3.496 1.200 ( 1.018 -0.642 3.883) 4.065 1.220 ( -2.355 -0.481 -0.746) 2.517 1.236 ( -1.707 -1.088 1.014) 2.264 1.270 ( -1.986 3.404 -0.954) 4.055 1.311 ( -2.784 1.449 1.255) 3.380 1.327 ( -1.314 -2.009 -3.043) 3.876 1.344 ( -0.453 -2.401 0.566) 2.508 1.358 ( -0.846 0.745 1.384) 1.785 1.427 ( -1.983 1.067 -0.362) 2.281 1.469 ( -3.416 5.179 -0.755) 6.250 1.513 ( -5.552 6.644 2.828) 9.109 1.530 ( -2.690 5.555 -6.934) 9.283 1.556 ( -1.583 7.190 -5.496) 9.187 1.748 ( -0.127 0.364 -5.175) 5.189 1.796 ( 1.973 3.988 4.244) 6.149 1.822 ( 6.009 6.763 4.883) 10.280 1.865 ( -1.392 -1.044 4.930) 5.228 1.915 ( 2.078 2.895 -0.774) 3.647 1.959 ( 1.922 0.729 2.151) 2.975 2.001 ( 0.377 0.900 1.724) 1.981 2.024 ( -2.832 -0.344 -1.339) 3.151 2.101 ( 3.502 0.960 -3.842) 5.287 2.119 ( -0.424 0.042 -3.387) 3.414 2.134 ( 1.051 0.385 0.629) 1.284 2.145 ( 1.606 0.683 1.165) 2.099 2.178 ( 1.800 0.742 -0.409) 1.989 2.190 ( 0.484 -0.213 0.865) 1.014 2.265 ( -0.921 -2.647 -2.363) 3.666 2.276 ( 0.015 -1.448 0.985) 1.752 2.359 ( -0.878 -0.965 0.001) 1.305 2.402 ( 0.018 0.180 3.107) 3.112 2.423 ( 0.195 -3.256 -0.176) 3.266 2.456 ( 1.803 3.046 -1.158) 3.724 2.473 ( 0.621 -4.402 0.161) 4.449 2.531 ( 2.798 0.917 -1.505) 3.306 2.578 ( 0.368 2.810 2.223) 3.602 2.614 ( 3.575 1.966 -2.212) 4.641 2.744 ( -3.447 -1.125 2.475) 4.390 2.774 ( -2.879 -6.365 -1.988) 7.263 2.799 ( -0.171 -4.883 -0.002) 4.886 2.843 ( -0.013 -3.808 -0.087) 3.809 2.911 ( 1.997 -2.993 1.293) 3.823 2.935 ( 2.328 -2.238 -0.933) 3.361 3.515 ( 0.550 0.522 -0.084) 0.763 3.528 ( -0.948 -1.131 -0.137) 1.482 3.564 ( 0.410 -0.099 0.135) 0.443 3.575 ( 2.852 0.428 0.154) 2.888 3.626 ( 0.899 -0.459 -0.117) 1.016 3.644 ( 1.453 -1.272 0.369) 1.966 3.750 ( -1.852 0.406 -0.458) 1.951 3.805 ( 1.896 -1.020 0.263) 2.169 3.864 ( -3.888 3.576 0.301) 5.291 3.920 ( -0.039 0.176 -0.761) 0.782 3.960 ( -2.867 -1.412 0.008) 3.196 3.992 ( -1.536 -0.787 0.050) 1.726 4.353 ( -1.655 1.068 -1.028) 2.221 4.368 ( -2.261 2.144 1.283) 3.370 4.469 ( -0.294 0.861 -2.003) 2.200 4.470 ( -0.869 -1.407 1.235) 2.064 4.584 ( -0.080 1.391 0.056) 1.395 4.643 ( 1.529 1.708 1.355) 2.663 4.778 ( -2.672 -1.842 -1.606) 3.621 4.807 ( -0.790 -1.601 1.093) 2.094 4.934 ( -0.896 1.580 1.470) 2.337 4.981 ( 0.724 -0.627 0.527) 1.093 5.029 ( -1.982 0.231 -2.348) 3.081 5.078 ( 0.559 -0.708 -2.632) 2.782 5.100 ( -1.066 0.568 2.149) 2.465 5.251 ( 1.155 -1.277 -1.009) 1.995 5.315 ( 0.485 -1.763 0.133) 1.833 5.390 ( 1.240 -1.443 1.858) 2.659 5.446 ( -1.032 -4.323 0.904) 4.536 5.497 ( -0.262 -5.506 0.289) 5.520 5.576 ( -2.448 -0.560 -1.373) 2.862 5.637 ( -1.578 -2.299 -0.883) 2.925 5.759 ( -2.735 -3.463 0.650) 4.461 5.842 ( -1.212 -4.185 1.262) 4.536 5.914 ( -5.502 -5.358 -1.700) 7.866 5.972 ( -3.771 -6.490 0.526) 7.524 ======================= Grid point 68 (27/32) ======================= q-point: ( 0.33 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 5.061 3.770 -1.229) 6.429 0.605 ( 5.644 3.451 -1.128) 6.711 0.628 ( 3.558 3.656 1.899) 5.444 0.639 ( 3.463 3.643 2.279) 5.519 0.648 ( 1.886 2.599 -0.736) 3.294 0.680 ( 2.574 1.975 0.837) 3.350 0.714 ( 0.674 1.816 -1.195) 2.276 0.742 ( 1.753 -0.727 1.773) 2.597 0.769 ( 1.499 0.862 -2.134) 2.746 0.779 ( 2.034 -1.383 -0.218) 2.469 0.806 ( -1.608 0.455 0.301) 1.698 0.828 ( -0.721 -0.399 -1.490) 1.703 0.837 ( 0.855 -2.720 -0.283) 2.865 0.866 ( 0.452 -0.220 1.123) 1.231 0.887 ( -0.997 -0.905 1.816) 2.260 0.900 ( -0.617 -0.774 0.591) 1.153 0.923 ( -0.240 0.278 0.895) 0.967 0.949 ( -0.252 -1.015 0.367) 1.109 0.956 ( 0.146 2.389 0.347) 2.419 1.004 ( -0.137 -0.539 -3.339) 3.385 1.012 ( -0.682 1.562 0.461) 1.765 1.046 ( 0.659 1.154 0.163) 1.339 1.065 ( 0.510 -0.516 -1.199) 1.401 1.074 ( 0.236 -2.319 1.452) 2.746 1.108 ( -1.448 0.577 -0.484) 1.632 1.115 ( -1.332 -1.442 0.225) 1.976 1.152 ( 0.061 0.113 -1.085) 1.092 1.184 ( 0.348 -2.512 0.421) 2.570 1.200 ( 0.421 1.821 -1.205) 2.224 1.218 ( 1.378 -2.313 -0.325) 2.712 1.227 ( 1.451 -1.342 -2.432) 3.134 1.238 ( 1.768 -0.842 0.775) 2.106 1.247 ( 2.694 -0.608 -0.367) 2.786 1.276 ( -1.734 0.679 1.824) 2.606 1.306 ( 1.183 -2.545 0.411) 2.836 1.336 ( 2.161 -2.508 0.720) 3.388 1.368 ( -0.244 -0.891 -2.215) 2.400 1.389 ( 0.654 -2.903 -0.878) 3.102 1.413 ( -1.376 2.045 0.445) 2.505 1.455 ( -4.676 -1.529 -0.734) 4.974 1.509 ( 2.645 -2.102 6.092) 6.966 1.575 ( 3.197 -4.233 -0.783) 5.362 1.675 ( -5.292 -4.350 -2.858) 7.423 1.749 ( -7.917 -5.331 -1.733) 9.700 1.802 ( -4.181 -3.052 1.022) 5.276 1.820 ( -7.728 -9.272 4.765) 12.977 1.910 ( -4.422 -3.767 -5.344) 7.893 1.943 ( -0.393 -1.668 5.590) 5.847 2.016 ( 0.667 0.150 -0.322) 0.755 2.031 ( 2.403 2.256 -2.047) 3.880 2.082 ( -0.847 -0.535 -2.118) 2.343 2.122 ( -0.631 -0.135 -2.129) 2.225 2.158 ( -1.526 -2.246 0.210) 2.723 2.170 ( -0.937 -1.542 2.152) 2.808 2.216 ( 3.464 2.540 -1.828) 4.669 2.247 ( 5.876 4.323 0.220) 7.298 2.270 ( 1.097 0.431 1.640) 2.019 2.302 ( 1.282 0.526 3.549) 3.810 2.347 ( -0.529 -1.629 -0.117) 1.717 2.416 ( 2.084 0.063 -1.602) 2.629 2.426 ( 0.120 -1.645 -0.663) 1.778 2.466 ( -0.346 -0.928 -0.748) 1.241 2.511 ( 0.524 6.225 -1.238) 6.368 2.561 ( 2.330 5.050 3.143) 6.388 2.616 ( 1.044 6.403 -0.096) 6.488 2.664 ( 4.597 5.538 -0.818) 7.244 2.726 ( 1.066 3.051 -1.568) 3.592 2.769 ( 1.559 1.331 2.350) 3.119 2.824 ( 3.745 0.845 -2.052) 4.353 2.864 ( 1.720 1.508 0.402) 2.323 2.932 ( -0.345 0.475 -0.063) 0.591 2.957 ( -0.271 2.152 0.500) 2.226 3.512 ( -0.513 -0.300 -0.045) 0.596 3.531 ( 0.306 1.043 0.031) 1.088 3.573 ( 1.177 0.152 0.076) 1.189 3.621 ( 1.749 0.540 -0.027) 1.830 3.643 ( 0.692 -0.491 -0.100) 0.854 3.661 ( -0.004 0.036 0.923) 0.924 3.709 ( -1.830 -0.354 -0.854) 2.050 3.768 ( -5.493 2.308 0.073) 5.959 3.854 ( 2.523 -1.672 0.458) 3.061 3.914 ( -0.846 -1.902 -0.337) 2.108 3.918 ( -0.579 -1.787 -0.355) 1.912 3.953 ( -2.301 -1.683 -0.004) 2.851 4.338 ( 0.716 -1.111 -0.521) 1.420 4.344 ( 0.147 -0.161 0.661) 0.696 4.437 ( -2.254 -1.551 -1.554) 3.147 4.446 ( -2.634 -2.398 1.212) 3.762 4.595 ( 1.190 0.820 0.473) 1.521 4.671 ( 0.992 0.039 1.497) 1.796 4.709 ( -3.426 -1.306 -1.904) 4.132 4.777 ( -2.756 -2.848 0.697) 4.024 4.923 ( -0.564 1.521 -0.520) 1.704 4.956 ( -2.018 1.355 -2.834) 3.733 5.011 ( -0.678 -0.837 4.991) 5.106 5.080 ( -0.494 -0.916 -4.112) 4.242 5.100 ( 1.017 1.986 1.040) 2.462 5.214 ( -1.694 0.746 3.130) 3.637 5.299 ( -3.180 -0.870 -0.146) 3.300 5.425 ( -4.604 -2.514 -3.845) 6.504 5.449 ( 2.316 -1.164 0.923) 2.752 5.479 ( 3.670 -6.006 0.981) 7.106 5.535 ( -1.367 -3.131 -3.799) 5.109 5.605 ( -1.515 -3.896 3.441) 5.414 5.738 ( -0.537 -2.645 1.386) 3.034 5.785 ( -4.443 -2.602 1.651) 5.407 5.832 ( -1.723 -6.588 -2.516) 7.259 5.893 ( -3.970 -7.531 -0.122) 8.514 ======================= Grid point 69 (28/32) ======================= q-point: ( 0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -2.974 3.343 -0.171) 4.478 0.613 ( 2.974 3.343 0.171) 4.478 0.687 ( 0.297 2.781 -0.457) 2.833 0.687 ( -0.297 2.781 0.457) 2.833 0.696 ( 0.729 1.473 -1.642) 2.323 0.696 ( -0.729 1.473 1.642) 2.323 0.759 ( -1.405 1.723 -1.550) 2.710 0.759 ( 1.405 1.723 1.550) 2.710 0.765 ( 0.648 1.106 -2.607) 2.905 0.765 ( -0.648 1.106 2.607) 2.905 0.794 ( -1.560 -2.287 -1.380) 3.093 0.794 ( 1.560 -2.287 1.380) 3.093 0.855 ( 0.135 -1.587 -1.708) 2.336 0.855 ( -0.135 -1.587 1.708) 2.336 0.890 ( -0.114 -1.778 -1.668) 2.440 0.890 ( 0.114 -1.778 1.668) 2.440 0.945 ( -2.258 0.210 -3.147) 3.879 0.945 ( 2.258 0.210 3.147) 3.879 0.979 ( -1.049 2.672 -3.131) 4.248 0.979 ( 1.049 2.672 3.131) 4.248 1.010 ( -1.772 0.082 -0.760) 1.930 1.010 ( 1.772 0.082 0.760) 1.930 1.077 ( -1.647 -1.261 -1.096) 2.346 1.077 ( 1.647 -1.261 1.096) 2.346 1.107 ( -0.733 -0.555 -0.593) 1.094 1.107 ( 0.733 -0.555 0.593) 1.094 1.145 ( -2.294 -1.700 -0.841) 2.977 1.145 ( 2.294 -1.700 0.841) 2.977 1.222 ( -0.059 0.015 -1.470) 1.471 1.222 ( 0.059 0.015 1.470) 1.471 1.241 ( 0.895 -0.078 -2.712) 2.857 1.241 ( -0.895 -0.078 2.712) 2.857 1.301 ( -0.625 -0.199 -1.286) 1.444 1.301 ( 0.625 -0.199 1.286) 1.444 1.328 ( 2.754 -3.997 -3.280) 5.858 1.328 ( -2.754 -3.997 3.280) 5.858 1.415 ( 0.395 -6.799 -4.395) 8.105 1.415 ( -0.395 -6.799 4.395) 8.105 1.450 ( -5.413 -4.850 -2.905) 7.827 1.450 ( 5.413 -4.850 2.905) 7.827 1.529 ( -4.732 -6.413 -4.085) 8.956 1.529 ( 4.732 -6.413 4.085) 8.956 1.614 ( -2.646 -6.276 -2.126) 7.135 1.614 ( 2.646 -6.276 2.126) 7.135 1.767 ( -2.743 -8.596 -8.603) 12.467 1.767 ( 2.743 -8.596 8.603) 12.467 1.869 ( 0.863 -5.845 -5.246) 7.901 1.869 ( -0.863 -5.845 5.246) 7.901 2.036 ( -0.720 0.986 -1.655) 2.057 2.036 ( 0.720 0.986 1.655) 2.057 2.088 ( -1.142 0.807 -0.940) 1.685 2.088 ( 1.142 0.807 0.940) 1.685 2.154 ( -0.113 -1.682 -0.551) 1.774 2.154 ( 0.113 -1.682 0.551) 1.774 2.263 ( 1.326 1.322 -4.583) 4.951 2.263 ( -1.326 1.322 4.583) 4.951 2.318 ( 0.552 -1.525 -5.570) 5.802 2.318 ( -0.552 -1.525 5.570) 5.802 2.376 ( -4.173 1.871 -2.230) 5.088 2.376 ( 4.173 1.871 2.230) 5.088 2.469 ( -0.163 3.345 -1.741) 3.775 2.469 ( 0.163 3.345 1.741) 3.775 2.531 ( 2.763 5.722 -4.426) 7.744 2.531 ( -2.763 5.722 4.426) 7.744 2.688 ( -3.251 6.202 -5.575) 8.951 2.688 ( 3.251 6.202 5.575) 8.951 2.769 ( 3.316 5.279 -4.074) 7.447 2.769 ( -3.316 5.279 4.074) 7.447 2.895 ( -2.333 2.396 -0.586) 3.395 2.895 ( 2.333 2.396 0.586) 3.395 2.919 ( 0.049 4.695 -1.646) 4.975 2.919 ( -0.049 4.695 1.646) 4.975 3.517 ( -0.931 1.126 -0.077) 1.463 3.517 ( 0.931 1.126 0.077) 1.463 3.619 ( -2.591 0.605 -0.055) 2.661 3.619 ( 2.591 0.605 0.055) 2.661 3.653 ( 0.171 0.090 -1.019) 1.038 3.653 ( -0.171 0.090 1.019) 1.038 3.695 ( 0.310 -0.163 -0.478) 0.593 3.695 ( -0.310 -0.163 0.478) 0.593 3.897 ( -1.286 -2.469 -1.166) 3.018 3.897 ( 1.286 -2.469 1.166) 3.018 3.919 ( 0.178 -1.812 -0.742) 1.966 3.919 ( -0.178 -1.812 0.742) 1.966 4.378 ( -2.945 -2.389 -0.924) 3.903 4.378 ( 2.945 -2.389 0.924) 3.903 4.384 ( -2.141 -3.035 -0.050) 3.714 4.384 ( 2.141 -3.035 0.050) 3.714 4.633 ( -2.592 -0.243 -1.017) 2.795 4.633 ( 2.592 -0.243 1.017) 2.795 4.720 ( -2.674 -1.134 -1.167) 3.130 4.720 ( 2.674 -1.134 1.167) 3.130 4.920 ( 0.330 1.343 -1.522) 2.057 4.920 ( -0.330 1.343 1.522) 2.057 5.035 ( -1.034 0.041 -7.003) 7.079 5.035 ( 1.034 0.041 7.003) 7.079 5.159 ( -3.940 1.499 0.687) 4.271 5.159 ( 3.940 1.499 -0.687) 4.271 5.314 ( -3.852 -0.652 -5.613) 6.839 5.314 ( 3.852 -0.652 5.613) 6.839 5.493 ( -0.723 -3.879 -2.642) 4.749 5.493 ( 0.723 -3.879 2.642) 4.749 5.566 ( 4.063 -5.230 -2.038) 6.930 5.566 ( -4.063 -5.230 2.038) 6.930 5.735 ( 0.714 -2.057 -2.595) 3.387 5.735 ( -0.714 -2.057 2.595) 3.387 5.834 ( 0.595 -7.265 -4.109) 8.368 5.834 ( -0.595 -7.265 4.109) 8.368 ======================= Grid point 73 (29/32) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -0.566 3.802 -1.543) 4.142 0.594 ( 0.566 3.802 1.543) 4.142 0.632 ( 0.154 4.801 -2.200) 5.284 0.632 ( -0.154 4.801 2.200) 5.284 0.644 ( -0.707 0.095 -1.618) 1.769 0.644 ( 0.707 0.095 1.618) 1.769 0.678 ( -1.224 0.666 -0.788) 1.601 0.678 ( 1.224 0.666 0.788) 1.601 0.746 ( 0.705 -1.641 -0.870) 1.987 0.746 ( -0.705 -1.641 0.870) 1.987 0.782 ( -0.299 -2.506 -2.823) 3.787 0.782 ( 0.299 -2.506 2.823) 3.787 0.867 ( -1.520 0.630 -0.708) 1.791 0.867 ( 1.520 0.630 0.708) 1.791 0.887 ( -1.936 -0.500 -1.971) 2.808 0.887 ( 1.936 -0.500 1.971) 2.808 0.923 ( 2.215 -3.068 -2.207) 4.380 0.923 ( -2.215 -3.068 2.207) 4.380 0.961 ( -0.452 3.078 -0.830) 3.220 0.961 ( 0.452 3.078 0.830) 3.220 1.017 ( -0.087 -2.573 -2.886) 3.867 1.017 ( 0.087 -2.573 2.886) 3.867 1.071 ( -2.269 -1.220 -0.844) 2.711 1.071 ( 2.269 -1.220 0.844) 2.711 1.113 ( -0.689 3.248 -0.650) 3.383 1.113 ( 0.689 3.248 0.650) 3.383 1.160 ( 0.289 1.027 -1.535) 1.869 1.160 ( -0.289 1.027 1.535) 1.869 1.195 ( -0.076 2.294 -0.985) 2.497 1.195 ( 0.076 2.294 0.985) 2.497 1.229 ( -0.276 -1.460 -0.622) 1.610 1.229 ( 0.276 -1.460 0.622) 1.610 1.287 ( 0.157 0.131 -1.689) 1.702 1.287 ( -0.157 0.131 1.689) 1.702 1.326 ( 1.232 -1.779 -1.247) 2.497 1.326 ( -1.232 -1.779 1.247) 2.497 1.561 ( -5.553 6.441 -4.140) 9.459 1.561 ( 5.553 6.441 4.140) 9.459 1.670 ( 3.008 2.515 -4.761) 6.168 1.670 ( -3.008 2.515 4.761) 6.168 1.751 ( -0.533 0.334 -5.679) 5.714 1.751 ( 0.533 0.334 5.679) 5.714 1.799 ( -2.276 5.839 -2.561) 6.769 1.799 ( 2.276 5.839 2.561) 6.769 1.915 ( -0.199 2.674 -1.913) 3.294 1.915 ( 0.199 2.674 1.913) 3.294 1.956 ( 1.583 1.085 -1.268) 2.300 1.956 ( -1.583 1.085 1.268) 2.300 2.062 ( -3.067 3.285 0.017) 4.494 2.062 ( 3.067 3.285 -0.017) 4.494 2.107 ( 1.808 -0.998 -3.101) 3.726 2.107 ( -1.808 -0.998 3.101) 3.726 2.140 ( -0.791 0.442 -0.293) 0.952 2.140 ( 0.791 0.442 0.293) 0.952 2.180 ( -0.929 0.493 -0.716) 1.272 2.180 ( 0.929 0.493 0.716) 1.272 2.223 ( -1.594 -0.652 -0.653) 1.842 2.223 ( 1.594 -0.652 0.653) 1.842 2.329 ( 0.553 -5.333 -2.866) 6.080 2.329 ( -0.553 -5.333 2.866) 6.080 2.388 ( 0.277 3.658 -2.301) 4.331 2.388 ( -0.277 3.658 2.301) 4.331 2.525 ( 0.360 -1.536 -3.296) 3.654 2.525 ( -0.360 -1.536 3.296) 3.654 2.601 ( -0.837 -0.703 -2.425) 2.660 2.601 ( 0.837 -0.703 2.425) 2.660 2.656 ( -2.928 2.363 -0.857) 3.859 2.656 ( 2.928 2.363 0.857) 3.859 2.725 ( 3.956 -6.141 -2.919) 7.866 2.725 ( -3.956 -6.141 2.919) 7.866 2.771 ( -0.409 -6.382 -4.300) 7.706 2.771 ( 0.409 -6.382 4.300) 7.706 3.521 ( -0.289 -0.596 0.018) 0.663 3.521 ( 0.289 -0.596 -0.018) 0.663 3.540 ( -0.041 0.104 -0.034) 0.117 3.540 ( 0.041 0.104 0.034) 0.117 3.613 ( 0.003 -0.235 -0.112) 0.260 3.613 ( -0.003 -0.235 0.112) 0.260 3.776 ( -0.115 -0.005 -0.422) 0.438 3.776 ( 0.115 -0.005 0.422) 0.438 3.946 ( 0.003 1.114 -1.008) 1.502 3.946 ( -0.003 1.114 1.008) 1.502 3.993 ( -0.242 -0.307 -0.464) 0.607 3.993 ( 0.242 -0.307 0.464) 0.607 4.427 ( -0.884 2.140 -0.508) 2.370 4.427 ( 0.884 2.140 0.508) 2.370 4.465 ( 0.922 -1.281 -1.617) 2.259 4.465 ( -0.922 -1.281 1.617) 2.259 4.648 ( -0.655 1.672 -1.033) 2.071 4.648 ( 0.655 1.672 1.033) 2.071 4.776 ( 0.527 -1.583 -1.882) 2.515 4.776 ( -0.527 -1.583 1.882) 2.515 4.966 ( 0.196 0.445 -0.123) 0.501 4.966 ( -0.196 0.445 0.123) 0.501 5.059 ( 0.429 -0.268 -1.183) 1.286 5.059 ( -0.429 -0.268 1.183) 1.286 5.161 ( -1.323 0.968 -2.129) 2.687 5.161 ( 1.323 0.968 2.129) 2.687 5.325 ( -0.718 -1.682 -0.768) 1.984 5.325 ( 0.718 -1.682 0.768) 1.984 5.409 ( -0.095 -1.604 -0.542) 1.696 5.409 ( 0.095 -1.604 0.542) 1.696 5.599 ( -0.352 -0.859 -0.722) 1.176 5.599 ( 0.352 -0.859 0.722) 1.176 5.747 ( -1.073 -2.256 -0.486) 2.545 5.747 ( 1.073 -2.256 0.486) 2.545 5.922 ( -0.517 -1.899 -0.984) 2.200 5.922 ( 0.517 -1.899 0.984) 2.200 ======================= Grid point 75 (30/32) ======================= q-point: ( 0.17 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 1.433 4.079 -0.299) 4.333 0.612 ( 0.807 3.870 -0.444) 3.978 0.639 ( 0.759 2.246 -0.227) 2.382 0.648 ( 2.312 2.464 0.548) 3.423 0.657 ( 2.183 3.176 0.487) 3.885 0.671 ( 0.825 -0.838 -1.188) 1.671 0.679 ( 2.476 -0.044 1.349) 2.820 0.722 ( 2.628 0.461 0.341) 2.689 0.744 ( 0.738 1.341 0.710) 1.688 0.762 ( 1.224 -3.044 -0.042) 3.282 0.776 ( -0.267 -0.348 -3.152) 3.182 0.806 ( 1.245 -0.861 0.731) 1.681 0.828 ( -0.551 -0.462 0.932) 1.177 0.859 ( -1.905 -2.345 -0.813) 3.129 0.882 ( -0.605 -0.590 -1.076) 1.368 0.894 ( 1.194 -1.226 0.349) 1.747 0.928 ( -1.596 0.152 0.543) 1.693 0.942 ( 1.121 0.290 -0.619) 1.313 0.959 ( -0.170 -0.016 0.967) 0.982 0.973 ( 1.976 0.092 0.094) 1.981 1.004 ( -0.302 -1.857 -0.919) 2.094 1.033 ( -0.049 -2.915 1.178) 3.144 1.047 ( 0.968 2.275 -1.700) 3.001 1.094 ( -0.816 3.471 -0.951) 3.690 1.107 ( -0.853 3.820 0.115) 3.916 1.112 ( 0.982 -1.786 1.149) 2.340 1.156 ( 0.208 -0.831 2.206) 2.367 1.178 ( -0.584 -0.327 -0.527) 0.852 1.196 ( -0.808 2.302 -1.219) 2.728 1.205 ( 0.167 1.058 0.476) 1.172 1.209 ( -1.036 -0.640 -0.742) 1.425 1.230 ( 0.698 1.233 3.710) 3.972 1.274 ( -2.329 -0.934 1.800) 3.089 1.283 ( 0.300 -2.321 -0.119) 2.343 1.315 ( 0.519 0.278 2.369) 2.441 1.356 ( 1.854 -1.995 -0.723) 2.818 1.413 ( -6.779 4.095 -4.124) 8.929 1.491 ( -10.517 6.617 0.889) 12.457 1.531 ( -10.429 -6.140 -4.824) 13.029 1.586 ( -5.281 4.003 1.418) 6.777 1.645 ( -9.840 4.117 -3.147) 11.121 1.693 ( -9.653 7.089 0.982) 12.017 1.780 ( -4.434 -0.069 5.709) 7.228 1.790 ( -2.777 1.185 -2.561) 3.959 1.842 ( -5.666 -1.745 -1.722) 6.173 1.856 ( -5.719 0.798 4.169) 7.123 1.902 ( -3.983 -4.509 0.575) 6.044 1.952 ( -3.927 -3.843 -3.395) 6.459 2.032 ( -0.132 2.411 -1.144) 2.672 2.074 ( -1.029 3.352 1.688) 3.892 2.083 ( -1.156 -1.089 -1.306) 2.057 2.120 ( 1.022 -0.033 -1.572) 1.875 2.132 ( 0.489 -0.505 2.161) 2.272 2.154 ( -1.013 -1.691 1.399) 2.417 2.202 ( 3.168 1.651 0.678) 3.636 2.233 ( 2.620 2.652 0.197) 3.734 2.246 ( 3.302 0.431 -0.789) 3.422 2.264 ( 3.611 3.077 0.581) 4.780 2.319 ( -0.196 -3.420 -1.795) 3.867 2.352 ( 2.426 -2.604 -0.239) 3.567 2.416 ( 3.276 4.169 -0.762) 5.357 2.432 ( 3.101 1.981 0.807) 3.767 2.537 ( 0.146 -6.652 0.033) 6.654 2.574 ( 4.167 -0.180 1.438) 4.412 2.584 ( 2.563 -1.433 -0.952) 3.087 2.665 ( 4.955 5.382 -2.751) 7.816 2.693 ( 0.863 -2.517 3.192) 4.155 2.697 ( 6.174 3.272 0.810) 7.034 2.747 ( 6.005 3.126 0.555) 6.793 2.788 ( 4.326 -2.850 -1.148) 5.307 2.843 ( 6.329 -5.100 -1.434) 8.253 2.849 ( 5.620 -5.647 0.787) 8.005 3.509 ( -0.518 -0.601 -0.101) 0.800 3.509 ( -0.084 -0.567 -0.021) 0.574 3.569 ( 1.737 0.493 0.087) 1.808 3.578 ( 2.698 -0.244 0.065) 2.709 3.618 ( 0.629 -0.286 0.059) 0.694 3.620 ( 0.774 -0.660 0.031) 1.017 3.767 ( -0.943 0.969 -0.073) 1.354 3.786 ( 0.503 -0.935 0.061) 1.063 3.920 ( -2.285 1.770 -0.713) 2.978 3.930 ( -1.876 0.537 0.504) 2.016 3.942 ( -4.307 -0.021 -0.215) 4.312 3.968 ( -2.774 -1.576 0.169) 3.195 4.385 ( -2.776 2.125 -0.511) 3.533 4.418 ( -2.675 2.352 0.995) 3.698 4.433 ( -2.088 -1.970 0.133) 2.874 4.463 ( -1.406 -1.412 -0.911) 2.191 4.621 ( -0.942 2.193 -0.351) 2.413 4.658 ( -0.208 -0.745 0.098) 0.780 4.743 ( -2.570 -0.493 0.687) 2.705 4.766 ( -1.650 -2.119 0.398) 2.715 4.960 ( -0.475 0.898 1.783) 2.052 4.970 ( 0.167 -0.290 2.351) 2.375 5.041 ( -1.241 0.896 -3.836) 4.131 5.064 ( -0.042 -1.088 -4.284) 4.420 5.149 ( 0.682 3.680 1.082) 3.896 5.215 ( 3.496 -2.425 2.182) 4.781 5.288 ( -3.011 -0.298 0.051) 3.026 5.327 ( -1.021 -3.723 1.830) 4.272 5.399 ( -0.254 -0.583 -0.922) 1.120 5.415 ( 0.092 -2.245 -0.042) 2.247 5.580 ( -0.964 0.651 -0.259) 1.192 5.600 ( -1.256 -1.493 -0.430) 1.998 5.712 ( -1.800 -0.317 -0.364) 1.864 5.753 ( -0.465 -3.852 -0.801) 3.962 5.849 ( -6.181 -0.867 0.360) 6.252 5.876 ( -5.132 -3.218 0.915) 6.126 ======================= Grid point 76 (31/32) ======================= q-point: ( 0.33 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 1.974 5.082 0.244) 5.457 0.649 ( 2.848 2.016 0.410) 3.513 0.662 ( 1.810 1.747 -0.695) 2.610 0.679 ( 1.460 -0.542 -1.010) 1.857 0.698 ( 2.156 -0.357 0.284) 2.203 0.728 ( 3.194 0.076 0.166) 3.199 0.739 ( 2.452 1.720 -0.636) 3.062 0.750 ( -0.991 0.125 -0.956) 1.383 0.761 ( 1.769 1.410 0.429) 2.302 0.772 ( 1.817 0.158 1.713) 2.502 0.806 ( 2.548 0.340 0.291) 2.587 0.819 ( -0.534 -0.744 -0.853) 1.251 0.834 ( 1.371 0.298 0.572) 1.515 0.840 ( -0.642 -1.379 1.649) 2.243 0.858 ( -3.165 1.821 1.086) 3.809 0.884 ( -0.299 -3.285 -1.152) 3.494 0.918 ( 0.988 0.847 -0.707) 1.481 0.947 ( -0.708 0.628 -1.010) 1.384 0.963 ( 1.036 -2.904 0.167) 3.088 1.006 ( 0.408 -4.581 -3.377) 5.706 1.010 ( 1.065 0.477 0.823) 1.428 1.039 ( 0.835 3.436 0.786) 3.622 1.043 ( -1.000 0.248 -0.163) 1.043 1.087 ( -0.784 1.221 1.998) 2.469 1.090 ( -1.063 0.801 -0.238) 1.352 1.115 ( -0.938 -2.549 0.623) 2.787 1.157 ( -1.111 -0.046 0.962) 1.470 1.164 ( -0.976 1.435 -0.825) 1.922 1.169 ( -0.621 -2.391 0.944) 2.645 1.172 ( -1.825 -0.513 -1.146) 2.215 1.199 ( -0.214 -1.028 -0.281) 1.087 1.233 ( -1.168 -2.405 -0.896) 2.820 1.259 ( -3.624 0.741 -1.162) 3.878 1.286 ( 0.141 -0.632 0.410) 0.767 1.298 ( -2.335 2.730 -1.238) 3.799 1.326 ( -2.473 -1.288 0.767) 2.892 1.363 ( 0.666 2.174 -0.598) 2.351 1.367 ( -0.962 -1.726 2.290) 3.025 1.403 ( -1.806 0.540 0.738) 2.024 1.442 ( -8.784 -7.872 2.316) 12.020 1.464 ( -5.333 3.756 -2.177) 6.877 1.528 ( -5.899 2.879 1.512) 6.736 1.620 ( -10.196 -5.878 -0.628) 11.786 1.691 ( -8.364 -4.310 -3.369) 9.994 1.695 ( -8.548 0.222 1.749) 8.728 1.729 ( -4.174 2.297 2.697) 5.475 1.808 ( -7.278 -5.166 -7.078) 11.391 1.849 ( -4.432 -6.191 4.142) 8.668 2.038 ( 0.687 1.291 -0.804) 1.669 2.058 ( -0.394 -0.536 -1.599) 1.732 2.092 ( 0.794 1.513 0.213) 1.722 2.113 ( -0.819 -0.620 -1.725) 2.008 2.133 ( -0.150 -0.285 0.622) 0.701 2.140 ( -0.910 -1.082 2.649) 3.003 2.255 ( 1.589 1.107 1.860) 2.686 2.273 ( 0.397 -0.699 5.629) 5.686 2.281 ( 1.171 0.744 -2.987) 3.293 2.306 ( -0.151 -1.670 -2.679) 3.160 2.351 ( 3.071 2.706 0.667) 4.147 2.385 ( 0.772 -1.349 -0.719) 1.713 2.475 ( 3.662 3.594 1.333) 5.302 2.532 ( 5.898 5.581 -4.490) 9.278 2.559 ( 3.916 -0.509 -1.225) 4.135 2.660 ( 2.807 0.147 2.155) 3.542 2.676 ( 5.510 1.190 1.021) 5.729 2.723 ( 2.096 -1.392 2.799) 3.764 2.786 ( 5.402 3.871 -1.457) 6.803 2.809 ( 4.361 3.248 -1.128) 5.553 2.860 ( 5.793 3.129 0.561) 6.608 2.892 ( 6.243 2.021 -0.304) 6.569 2.933 ( 3.065 -0.746 1.129) 3.351 2.957 ( 4.561 -2.892 -1.308) 5.557 3.509 ( 0.822 0.231 -0.030) 0.855 3.525 ( 1.683 -1.157 -0.091) 2.044 3.592 ( 0.742 1.526 0.230) 1.713 3.622 ( 1.549 -1.139 0.265) 1.941 3.634 ( 1.108 0.217 -0.034) 1.129 3.646 ( 1.580 -0.860 -0.139) 1.804 3.724 ( -3.755 1.567 0.087) 4.070 3.763 ( -4.550 -2.053 0.131) 4.994 3.861 ( -1.102 1.762 -0.330) 2.104 3.888 ( -1.403 -0.521 -0.351) 1.537 3.893 ( -1.616 -0.760 -0.043) 1.786 3.914 ( -2.559 -2.055 0.119) 3.284 4.335 ( -1.856 0.967 -0.643) 2.189 4.361 ( -2.829 1.164 0.793) 3.161 4.380 ( -3.254 -2.332 -0.155) 4.006 4.408 ( -3.778 -2.216 -0.312) 4.391 4.618 ( 0.548 1.394 0.183) 1.509 4.650 ( -0.637 -1.702 0.147) 1.823 4.705 ( -1.231 0.663 0.505) 1.486 4.729 ( -2.050 -1.819 0.459) 2.779 4.954 ( -0.819 1.398 0.285) 1.645 4.970 ( -1.258 -0.079 -0.214) 1.279 5.016 ( 0.154 1.294 1.164) 1.747 5.051 ( 0.423 -1.818 -2.727) 3.304 5.171 ( 0.982 4.491 -0.484) 4.623 5.228 ( -2.848 0.657 1.872) 3.471 5.256 ( -0.358 -2.187 0.142) 2.221 5.318 ( -0.650 -6.170 -1.793) 6.458 5.396 ( 0.911 -1.134 0.753) 1.638 5.415 ( -0.000 -2.402 0.433) 2.441 5.537 ( -3.174 1.526 -3.179) 4.744 5.559 ( -2.766 -1.052 2.223) 3.702 5.694 ( -0.335 -0.959 1.116) 1.509 5.725 ( -2.364 -3.720 -0.633) 4.453 5.748 ( -3.054 -0.602 0.903) 3.241 5.779 ( -4.131 -3.568 -0.622) 5.494 ======================= Grid point 77 (32/32) ======================= q-point: ( 0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -0.563 1.144 -1.026) 1.637 0.675 ( 0.563 1.144 1.026) 1.637 0.692 ( -1.277 1.111 -0.530) 1.773 0.692 ( 1.277 1.110 0.530) 1.773 0.732 ( -0.461 0.312 -1.004) 1.148 0.732 ( 0.461 0.312 1.004) 1.148 0.747 ( -0.410 -1.595 -1.504) 2.230 0.747 ( 0.410 -1.595 1.504) 2.230 0.792 ( -1.124 1.624 -1.507) 2.484 0.792 ( 1.124 1.624 1.507) 2.484 0.827 ( -0.679 0.545 -1.717) 1.925 0.827 ( 0.679 0.545 1.717) 1.925 0.833 ( 1.350 -1.006 -2.127) 2.713 0.833 ( -1.350 -1.006 2.127) 2.713 0.862 ( -2.835 3.112 -2.202) 4.751 0.862 ( 2.835 3.112 2.202) 4.751 0.930 ( -4.275 -1.897 -2.302) 5.213 0.930 ( 4.275 -1.897 2.302) 5.213 0.998 ( -2.223 -0.655 -0.490) 2.368 0.998 ( 2.223 -0.655 0.490) 2.368 1.021 ( -1.616 -1.966 -0.427) 2.581 1.021 ( 1.616 -1.966 0.427) 2.581 1.050 ( -0.867 1.447 -3.025) 3.463 1.050 ( 0.867 1.447 3.025) 3.463 1.097 ( -3.763 0.054 -0.626) 3.815 1.097 ( 3.763 0.054 0.626) 3.815 1.135 ( 0.057 0.696 -1.531) 1.683 1.135 ( -0.057 0.696 1.531) 1.683 1.182 ( 0.194 -5.005 -1.953) 5.376 1.182 ( -0.194 -5.005 1.953) 5.376 1.190 ( -1.349 -3.273 -0.259) 3.550 1.190 ( 1.349 -3.273 0.259) 3.550 1.246 ( -3.908 -0.057 0.311) 3.921 1.246 ( 3.908 -0.057 -0.311) 3.921 1.291 ( -0.018 0.106 -0.870) 0.877 1.291 ( 0.018 0.106 0.870) 0.877 1.365 ( 3.098 -2.869 -1.694) 4.549 1.365 ( -3.098 -2.869 1.694) 4.549 1.397 ( -0.786 -1.042 -2.097) 2.469 1.397 ( 0.786 -1.042 2.097) 2.469 1.439 ( -2.794 -0.035 -2.140) 3.520 1.439 ( 2.794 -0.035 2.140) 3.520 1.565 ( -2.536 0.402 -5.105) 5.714 1.565 ( 2.536 0.402 5.105) 5.714 1.621 ( -3.159 -5.407 -8.982) 10.950 1.621 ( 3.159 -5.407 8.982) 10.950 1.773 ( 1.086 -3.130 -3.832) 5.066 1.773 ( -1.086 -3.130 3.832) 5.066 2.048 ( -0.404 0.194 -0.381) 0.588 2.048 ( 0.404 0.194 0.381) 0.588 2.101 ( -0.198 0.463 -0.520) 0.724 2.101 ( 0.198 0.463 0.520) 0.724 2.133 ( 0.203 -0.523 -0.365) 0.670 2.133 ( -0.203 -0.523 0.366) 0.670 2.278 ( 0.181 0.277 -3.811) 3.825 2.278 ( -0.181 0.277 3.811) 3.825 2.292 ( 0.024 -0.643 -4.028) 4.079 2.292 ( -0.024 -0.643 4.028) 4.079 2.382 ( -0.612 -0.281 -0.506) 0.843 2.382 ( 0.612 -0.281 0.506) 0.843 2.547 ( -1.839 2.830 -1.387) 3.649 2.547 ( 1.839 2.830 1.387) 3.649 2.656 ( 4.139 5.318 -5.152) 8.483 2.656 ( -4.139 5.318 5.152) 8.483 2.747 ( 0.750 -0.379 -5.487) 5.551 2.747 ( -0.750 -0.379 5.487) 5.551 2.841 ( 0.064 1.719 -2.193) 2.787 2.841 ( -0.064 1.719 2.193) 2.787 2.945 ( -1.981 2.736 -0.621) 3.434 2.945 ( 1.981 2.736 0.621) 3.434 2.981 ( -1.119 0.798 -0.777) 1.578 2.981 ( 1.119 0.798 0.777) 1.578 3.538 ( -1.346 0.873 0.007) 1.604 3.538 ( 1.346 0.873 -0.007) 1.604 3.624 ( -2.635 -0.250 0.254) 2.659 3.624 ( 2.635 -0.250 -0.254) 2.659 3.654 ( -1.477 0.511 0.081) 1.565 3.654 ( 1.477 0.511 -0.081) 1.565 3.677 ( -0.380 -1.415 -0.259) 1.488 3.677 ( 0.380 -1.415 0.259) 1.488 3.869 ( -0.472 -0.247 -0.416) 0.676 3.869 ( 0.472 -0.247 0.416) 0.676 3.883 ( 0.112 -1.478 -0.377) 1.530 3.883 ( -0.112 -1.478 0.377) 1.530 4.328 ( -1.223 -1.488 -0.132) 1.931 4.328 ( 1.223 -1.488 0.132) 1.931 4.349 ( -1.469 -0.984 -0.160) 1.775 4.349 ( 1.469 -0.984 0.160) 1.775 4.634 ( -0.926 0.168 -0.202) 0.963 4.634 ( 0.926 0.168 0.202) 0.963 4.702 ( -0.692 -0.514 -0.363) 0.935 4.702 ( 0.692 -0.514 0.363) 0.935 4.946 ( 0.081 0.928 -1.018) 1.380 4.946 ( -0.081 0.928 1.018) 1.380 5.041 ( -0.768 0.279 -3.823) 3.910 5.041 ( 0.768 0.279 3.823) 3.910 5.192 ( 0.954 1.949 -1.412) 2.589 5.192 ( -0.954 1.949 1.412) 2.589 5.267 ( -1.841 -3.131 -4.968) 6.154 5.267 ( 1.841 -3.131 4.968) 6.154 5.422 ( -0.086 -2.691 -0.322) 2.711 5.422 ( 0.086 -2.691 0.322) 2.711 5.508 ( 2.001 -0.641 -1.762) 2.742 5.508 ( -2.001 -0.641 1.762) 2.742 5.697 ( 0.257 -1.559 -1.016) 1.878 5.697 ( -0.257 -1.559 1.016) 1.878 5.731 ( -0.359 -2.442 -1.919) 3.127 5.731 ( 0.359 -2.442 1.919) 3.127 =================== 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 3/9072 10.0 4.320 3.694 2.887 0.000 0.007 0.000 3/9072 20.0 1.577 1.409 1.087 0.000 0.058 0.000 3/9072 30.0 1.108 1.000 0.743 0.000 0.043 0.000 3/9072 40.0 0.889 0.807 0.585 0.000 0.033 0.000 3/9072 50.0 0.746 0.679 0.486 0.000 0.026 0.000 3/9072 60.0 0.642 0.586 0.416 0.000 0.022 0.000 3/9072 70.0 0.563 0.515 0.364 0.000 0.019 0.000 3/9072 80.0 0.500 0.459 0.324 0.000 0.017 0.000 3/9072 90.0 0.450 0.414 0.291 0.000 0.015 0.000 3/9072 100.0 0.409 0.376 0.265 0.000 0.014 0.000 3/9072 110.0 0.375 0.345 0.243 0.000 0.013 0.000 3/9072 120.0 0.345 0.319 0.224 0.000 0.012 0.000 3/9072 130.0 0.320 0.296 0.208 0.000 0.011 0.000 3/9072 140.0 0.299 0.276 0.194 0.000 0.010 0.000 3/9072 150.0 0.280 0.259 0.182 0.000 0.010 0.000 3/9072 160.0 0.263 0.243 0.171 0.000 0.009 0.000 3/9072 170.0 0.248 0.230 0.161 0.000 0.009 0.000 3/9072 180.0 0.235 0.217 0.153 0.000 0.008 0.000 3/9072 190.0 0.223 0.206 0.145 0.000 0.008 0.000 3/9072 200.0 0.212 0.196 0.138 0.000 0.007 0.000 3/9072 210.0 0.202 0.187 0.132 0.000 0.007 0.000 3/9072 220.0 0.193 0.179 0.126 0.000 0.007 0.000 3/9072 230.0 0.185 0.172 0.121 0.000 0.007 0.000 3/9072 240.0 0.177 0.165 0.116 0.000 0.006 0.000 3/9072 250.0 0.170 0.158 0.111 0.000 0.006 0.000 3/9072 260.0 0.164 0.152 0.107 0.000 0.006 0.000 3/9072 270.0 0.158 0.147 0.103 0.000 0.006 0.000 3/9072 280.0 0.152 0.142 0.100 0.000 0.005 0.000 3/9072 290.0 0.147 0.137 0.096 0.000 0.005 0.000 3/9072 300.0 0.142 0.132 0.093 0.000 0.005 0.000 3/9072 310.0 0.138 0.128 0.090 0.000 0.005 0.000 3/9072 320.0 0.134 0.124 0.087 0.000 0.005 0.000 3/9072 330.0 0.130 0.121 0.085 0.000 0.005 0.000 3/9072 340.0 0.126 0.117 0.082 0.000 0.005 0.000 3/9072 350.0 0.122 0.114 0.080 0.000 0.004 0.000 3/9072 360.0 0.119 0.111 0.078 0.000 0.004 0.000 3/9072 370.0 0.116 0.108 0.076 0.000 0.004 0.000 3/9072 380.0 0.113 0.105 0.074 0.000 0.004 0.000 3/9072 390.0 0.110 0.102 0.072 0.000 0.004 0.000 3/9072 400.0 0.107 0.100 0.070 0.000 0.004 0.000 3/9072 410.0 0.105 0.097 0.068 0.000 0.004 0.000 3/9072 420.0 0.102 0.095 0.067 0.000 0.004 0.000 3/9072 430.0 0.100 0.093 0.065 0.000 0.004 0.000 3/9072 440.0 0.097 0.091 0.064 0.000 0.004 0.000 3/9072 450.0 0.095 0.089 0.062 0.000 0.003 0.000 3/9072 460.0 0.093 0.087 0.061 0.000 0.003 0.000 3/9072 470.0 0.091 0.085 0.060 0.000 0.003 0.000 3/9072 480.0 0.089 0.083 0.059 0.000 0.003 0.000 3/9072 490.0 0.088 0.082 0.057 0.000 0.003 0.000 3/9072 500.0 0.086 0.080 0.056 0.000 0.003 0.000 3/9072 510.0 0.084 0.078 0.055 0.000 0.003 0.000 3/9072 520.0 0.083 0.077 0.054 0.000 0.003 0.000 3/9072 530.0 0.081 0.075 0.053 0.000 0.003 0.000 3/9072 540.0 0.080 0.074 0.052 0.000 0.003 0.000 3/9072 550.0 0.078 0.073 0.051 0.000 0.003 0.000 3/9072 560.0 0.077 0.071 0.050 0.000 0.003 0.000 3/9072 570.0 0.075 0.070 0.049 0.000 0.003 0.000 3/9072 580.0 0.074 0.069 0.049 0.000 0.003 0.000 3/9072 590.0 0.073 0.068 0.048 0.000 0.003 0.000 3/9072 600.0 0.072 0.067 0.047 0.000 0.003 0.000 3/9072 610.0 0.070 0.066 0.046 0.000 0.003 0.000 3/9072 620.0 0.069 0.065 0.045 0.000 0.003 0.000 3/9072 630.0 0.068 0.064 0.045 0.000 0.002 0.000 3/9072 640.0 0.067 0.063 0.044 0.000 0.002 0.000 3/9072 650.0 0.066 0.062 0.043 0.000 0.002 0.000 3/9072 660.0 0.065 0.061 0.043 0.000 0.002 0.000 3/9072 670.0 0.064 0.060 0.042 0.000 0.002 0.000 3/9072 680.0 0.063 0.059 0.041 0.000 0.002 0.000 3/9072 690.0 0.062 0.058 0.041 0.000 0.002 0.000 3/9072 700.0 0.061 0.057 0.040 0.000 0.002 0.000 3/9072 710.0 0.061 0.056 0.040 0.000 0.002 0.000 3/9072 720.0 0.060 0.056 0.039 0.000 0.002 0.000 3/9072 730.0 0.059 0.055 0.039 0.000 0.002 0.000 3/9072 740.0 0.058 0.054 0.038 0.000 0.002 0.000 3/9072 750.0 0.057 0.053 0.038 0.000 0.002 0.000 3/9072 760.0 0.057 0.053 0.037 0.000 0.002 0.000 3/9072 770.0 0.056 0.052 0.037 0.000 0.002 0.000 3/9072 780.0 0.055 0.051 0.036 0.000 0.002 0.000 3/9072 790.0 0.054 0.051 0.036 0.000 0.002 0.000 3/9072 800.0 0.054 0.050 0.035 0.000 0.002 0.000 3/9072 810.0 0.053 0.049 0.035 0.000 0.002 0.000 3/9072 820.0 0.052 0.049 0.034 0.000 0.002 0.000 3/9072 830.0 0.052 0.048 0.034 0.000 0.002 0.000 3/9072 840.0 0.051 0.048 0.034 0.000 0.002 0.000 3/9072 850.0 0.051 0.047 0.033 0.000 0.002 0.000 3/9072 860.0 0.050 0.047 0.033 0.000 0.002 0.000 3/9072 870.0 0.049 0.046 0.032 0.000 0.002 0.000 3/9072 880.0 0.049 0.046 0.032 0.000 0.002 0.000 3/9072 890.0 0.048 0.045 0.032 0.000 0.002 0.000 3/9072 900.0 0.048 0.045 0.031 0.000 0.002 0.000 3/9072 910.0 0.047 0.044 0.031 0.000 0.002 0.000 3/9072 920.0 0.047 0.044 0.031 0.000 0.002 0.000 3/9072 930.0 0.046 0.043 0.030 0.000 0.002 0.000 3/9072 940.0 0.046 0.043 0.030 0.000 0.002 0.000 3/9072 950.0 0.045 0.042 0.030 0.000 0.002 0.000 3/9072 960.0 0.045 0.042 0.029 0.000 0.002 0.000 3/9072 970.0 0.044 0.041 0.029 0.000 0.002 0.000 3/9072 980.0 0.044 0.041 0.029 0.000 0.002 0.000 3/9072 990.0 0.043 0.040 0.028 0.000 0.002 0.000 3/9072 1000.0 0.043 0.040 0.028 0.000 0.002 0.000 3/9072 Thermal conductivity related properties were written into "kappa-m672.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:57:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|