----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:57:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.601046310801402 -3.767416220000000 0.000000000000000 b 6.601046310801402 3.767416220000000 0.000000000000000 c -4.726416567309327 0.000000000000000 20.133208221254662 Atomic positions (fractional): *1 Rb 0.72326247419117 0.68607820483250 0.08992691270899 85.468 2 Rb 0.68607820483250 0.72326247419117 0.58992691270899 85.468 3 Rb 0.27673752580882 0.31392179516750 0.91007308729101 85.468 4 Rb 0.31392179516750 0.27673752580882 0.41007308729101 85.468 *5 Ag 0.99329922940700 0.00670077059300 0.75000000000000 107.868 6 Ag 0.00670077059300 0.99329922940700 0.25000000000000 107.868 *7 Au 0.58218066656340 0.60621115049539 0.30470377173595 196.967 8 Au 0.41781933343660 0.39378884950461 0.69529622826405 196.967 *9 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 10 Au 0.39378884950461 0.41781933343660 0.19529622826405 196.967 11 Au 0.60621115049539 0.58218066656340 0.80470377173595 196.967 12 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 *13 I 0.94509114203044 0.39873954093164 0.75048960369119 126.904 *14 I 0.77968722167284 0.82889797537557 0.92965026745529 126.904 15 I 0.39873954093164 0.94509114203044 0.25048960369119 126.904 *16 I 0.26527700121655 0.79535129214515 0.85716807544044 126.904 17 I 0.17110202462443 0.22031277832716 0.57034973254471 126.904 18 I 0.73472299878345 0.20464870785485 0.14283192455956 126.904 *19 I 0.22115669553569 0.67669584744748 0.06835694170998 126.904 20 I 0.82889797537557 0.77968722167284 0.42965026745529 126.904 21 I 0.60126045906836 0.05490885796956 0.74951039630881 126.904 22 I 0.67669584744748 0.22115669553569 0.56835694170998 126.904 23 I 0.22031277832716 0.17110202462443 0.07034973254471 126.904 24 I 0.77884330446432 0.32330415255252 0.93164305829002 126.904 25 I 0.20464870785485 0.73472299878345 0.64283192455956 126.904 26 I 0.32330415255252 0.77884330446431 0.43164305829002 126.904 27 I 0.05490885796956 0.60126045906836 0.24951039630881 126.904 28 I 0.79535129214515 0.26527700121655 0.35716807544044 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.202092621602803 0.000000000000000 0.000000000000000 b 0.000000000000000 7.534832440000000 0.000000000000000 c -4.726416567309327 0.000000000000000 20.133208221254662 Atomic positions (fractional): *1 Rb 0.70467033951184 0.98140786532066 0.08992691270899 85.468 > 1 2 Rb 0.20467033951184 0.51859213467934 0.58992691270899 85.468 > 2 3 Rb 0.29532966048816 0.01859213467934 0.91007308729101 85.468 > 3 4 Rb 0.79532966048816 0.48140786532066 0.41007308729101 85.468 > 4 5 Rb 0.20467033951184 0.48140786532066 0.08992691270899 85.468 > 1 6 Rb 0.70467033951184 0.01859213467934 0.58992691270899 85.468 > 2 7 Rb 0.79532966048816 0.51859213467934 0.91007308729101 85.468 > 3 8 Rb 0.29532966048816 0.98140786532066 0.41007308729101 85.468 > 4 *9 Ag 0.00000000000000 0.00670077059300 0.75000000000000 107.868 > 5 10 Ag 0.00000000000000 0.99329922940700 0.25000000000000 107.868 > 6 11 Ag 0.50000000000000 0.50670077059300 0.75000000000000 107.868 > 5 12 Ag 0.50000000000000 0.49329922940700 0.25000000000000 107.868 > 6 *13 Au 0.09419590852939 0.51201524196600 0.30470377173595 196.967 > 7 14 Au 0.90580409147061 0.48798475803400 0.69529622826405 196.967 > 8 *15 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 9 16 Au 0.90580409147061 0.51201524196600 0.19529622826405 196.967 > 10 17 Au 0.09419590852939 0.48798475803400 0.80470377173595 196.967 > 11 18 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 12 19 Au 0.59419590852939 0.01201524196600 0.30470377173595 196.967 > 7 20 Au 0.40580409147061 0.98798475803400 0.69529622826405 196.967 > 8 21 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 9 22 Au 0.40580409147061 0.01201524196600 0.19529622826405 196.967 > 10 23 Au 0.59419590852939 0.98798475803400 0.80470377173595 196.967 > 11 24 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 12 *25 I 0.17191534148104 0.22682419945060 0.75048960369119 126.904 > 13 *26 I 0.30429259852420 0.52460537685136 0.92965026745529 126.904 > 14 27 I 0.67191534148104 0.27317580054940 0.25048960369119 126.904 > 15 *28 I 0.03031414668085 0.76503714546430 0.85716807544044 126.904 > 16 29 I 0.19570740147580 0.02460537685136 0.57034973254471 126.904 > 17 30 I 0.96968585331915 0.23496285453570 0.14283192455956 126.904 > 18 *31 I 0.94892627149158 0.72776957595590 0.06835694170998 126.904 > 19 32 I 0.80429259852420 0.97539462314864 0.42965026745529 126.904 > 20 33 I 0.32808465851896 0.72682419945060 0.74951039630881 126.904 > 21 34 I 0.94892627149158 0.27223042404410 0.56835694170998 126.904 > 22 35 I 0.69570740147580 0.47539462314864 0.07034973254471 126.904 > 23 36 I 0.05107372850842 0.27223042404410 0.93164305829002 126.904 > 24 37 I 0.96968585331915 0.76503714546430 0.64283192455956 126.904 > 25 38 I 0.05107372850842 0.72776957595590 0.43164305829002 126.904 > 26 39 I 0.82808465851896 0.77317580054940 0.24951039630881 126.904 > 27 40 I 0.03031414668085 0.23496285453570 0.35716807544044 126.904 > 28 41 I 0.67191534148104 0.72682419945060 0.75048960369119 126.904 > 13 42 I 0.80429259852420 0.02460537685136 0.92965026745529 126.904 > 14 43 I 0.17191534148104 0.77317580054940 0.25048960369119 126.904 > 15 44 I 0.53031414668085 0.26503714546430 0.85716807544044 126.904 > 16 45 I 0.69570740147580 0.52460537685136 0.57034973254471 126.904 > 17 46 I 0.46968585331915 0.73496285453570 0.14283192455956 126.904 > 18 47 I 0.44892627149158 0.22776957595590 0.06835694170998 126.904 > 19 48 I 0.30429259852420 0.47539462314864 0.42965026745529 126.904 > 20 49 I 0.82808465851896 0.22682419945060 0.74951039630881 126.904 > 21 50 I 0.44892627149158 0.77223042404410 0.56835694170998 126.904 > 22 51 I 0.19570740147580 0.97539462314864 0.07034973254471 126.904 > 23 52 I 0.55107372850842 0.77223042404410 0.93164305829002 126.904 > 24 53 I 0.46968585331915 0.26503714546430 0.64283192455956 126.904 > 25 54 I 0.55107372850842 0.22776957595590 0.43164305829002 126.904 > 26 55 I 0.32808465851896 0.27317580054940 0.24951039630881 126.904 > 27 56 I 0.53031414668085 0.73496285453570 0.35716807544044 126.904 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.202092621602803 0.000000000000000 0.000000000000000 b 0.000000000000000 15.069664879999999 0.000000000000000 c -4.726416567309327 0.000000000000000 20.133208221254662 Atomic positions (fractional): *1 Rb 0.70467033951184 0.49070393266033 0.08992691270899 85.468 > 1 2 Rb 0.70467033951184 0.99070393266033 0.08992691270899 85.468 > 1 3 Rb 0.20467033951184 0.25929606733967 0.58992691270899 85.468 > 2 4 Rb 0.20467033951184 0.75929606733967 0.58992691270899 85.468 > 2 5 Rb 0.29532966048816 0.00929606733967 0.91007308729101 85.468 > 3 6 Rb 0.29532966048816 0.50929606733967 0.91007308729101 85.468 > 3 7 Rb 0.79532966048816 0.24070393266033 0.41007308729101 85.468 > 4 8 Rb 0.79532966048816 0.74070393266033 0.41007308729101 85.468 > 4 9 Rb 0.20467033951184 0.24070393266033 0.08992691270899 85.468 > 1 10 Rb 0.20467033951184 0.74070393266033 0.08992691270899 85.468 > 1 11 Rb 0.70467033951184 0.00929606733967 0.58992691270899 85.468 > 2 12 Rb 0.70467033951184 0.50929606733967 0.58992691270899 85.468 > 2 13 Rb 0.79532966048816 0.25929606733967 0.91007308729101 85.468 > 3 14 Rb 0.79532966048816 0.75929606733967 0.91007308729101 85.468 > 3 15 Rb 0.29532966048816 0.49070393266033 0.41007308729101 85.468 > 4 16 Rb 0.29532966048816 0.99070393266033 0.41007308729101 85.468 > 4 *17 Ag 0.00000000000000 0.00335038529650 0.75000000000000 107.868 > 5 18 Ag 0.00000000000000 0.50335038529650 0.75000000000000 107.868 > 5 19 Ag 0.00000000000000 0.49664961470350 0.25000000000000 107.868 > 6 20 Ag 0.00000000000000 0.99664961470350 0.25000000000000 107.868 > 6 21 Ag 0.50000000000000 0.25335038529650 0.75000000000000 107.868 > 5 22 Ag 0.50000000000000 0.75335038529650 0.75000000000000 107.868 > 5 23 Ag 0.50000000000000 0.24664961470350 0.25000000000000 107.868 > 6 24 Ag 0.50000000000000 0.74664961470350 0.25000000000000 107.868 > 6 *25 Au 0.09419590852939 0.25600762098300 0.30470377173595 196.967 > 7 26 Au 0.09419590852939 0.75600762098300 0.30470377173595 196.967 > 7 27 Au 0.90580409147061 0.24399237901700 0.69529622826405 196.967 > 8 28 Au 0.90580409147061 0.74399237901700 0.69529622826405 196.967 > 8 *29 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 9 30 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 9 31 Au 0.90580409147061 0.25600762098300 0.19529622826405 196.967 > 10 32 Au 0.90580409147061 0.75600762098300 0.19529622826405 196.967 > 10 33 Au 0.09419590852939 0.24399237901700 0.80470377173595 196.967 > 11 34 Au 0.09419590852939 0.74399237901700 0.80470377173595 196.967 > 11 35 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 12 36 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 12 37 Au 0.59419590852939 0.00600762098300 0.30470377173595 196.967 > 7 38 Au 0.59419590852939 0.50600762098300 0.30470377173595 196.967 > 7 39 Au 0.40580409147061 0.49399237901700 0.69529622826405 196.967 > 8 40 Au 0.40580409147061 0.99399237901700 0.69529622826405 196.967 > 8 41 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 9 42 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 9 43 Au 0.40580409147061 0.00600762098300 0.19529622826405 196.967 > 10 44 Au 0.40580409147061 0.50600762098300 0.19529622826405 196.967 > 10 45 Au 0.59419590852939 0.49399237901700 0.80470377173595 196.967 > 11 46 Au 0.59419590852939 0.99399237901700 0.80470377173595 196.967 > 11 47 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 12 48 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 12 *49 I 0.17191534148104 0.11341209972530 0.75048960369119 126.904 > 13 50 I 0.17191534148104 0.61341209972530 0.75048960369119 126.904 > 13 *51 I 0.30429259852420 0.26230268842568 0.92965026745529 126.904 > 14 52 I 0.30429259852420 0.76230268842568 0.92965026745529 126.904 > 14 53 I 0.67191534148104 0.13658790027470 0.25048960369119 126.904 > 15 54 I 0.67191534148104 0.63658790027470 0.25048960369119 126.904 > 15 *55 I 0.03031414668085 0.38251857273215 0.85716807544044 126.904 > 16 56 I 0.03031414668085 0.88251857273215 0.85716807544044 126.904 > 16 57 I 0.19570740147580 0.01230268842568 0.57034973254471 126.904 > 17 58 I 0.19570740147580 0.51230268842568 0.57034973254471 126.904 > 17 59 I 0.96968585331915 0.11748142726785 0.14283192455956 126.904 > 18 60 I 0.96968585331915 0.61748142726785 0.14283192455956 126.904 > 18 *61 I 0.94892627149158 0.36388478797795 0.06835694170998 126.904 > 19 62 I 0.94892627149158 0.86388478797795 0.06835694170998 126.904 > 19 63 I 0.80429259852420 0.48769731157432 0.42965026745529 126.904 > 20 64 I 0.80429259852420 0.98769731157432 0.42965026745529 126.904 > 20 65 I 0.32808465851896 0.36341209972530 0.74951039630881 126.904 > 21 66 I 0.32808465851896 0.86341209972530 0.74951039630881 126.904 > 21 67 I 0.94892627149158 0.13611521202205 0.56835694170998 126.904 > 22 68 I 0.94892627149158 0.63611521202205 0.56835694170998 126.904 > 22 69 I 0.69570740147580 0.23769731157432 0.07034973254471 126.904 > 23 70 I 0.69570740147580 0.73769731157432 0.07034973254471 126.904 > 23 71 I 0.05107372850842 0.13611521202205 0.93164305829002 126.904 > 24 72 I 0.05107372850842 0.63611521202205 0.93164305829002 126.904 > 24 73 I 0.96968585331915 0.38251857273215 0.64283192455956 126.904 > 25 74 I 0.96968585331915 0.88251857273215 0.64283192455956 126.904 > 25 75 I 0.05107372850842 0.36388478797795 0.43164305829002 126.904 > 26 76 I 0.05107372850842 0.86388478797795 0.43164305829002 126.904 > 26 77 I 0.82808465851896 0.38658790027470 0.24951039630881 126.904 > 27 78 I 0.82808465851896 0.88658790027470 0.24951039630881 126.904 > 27 79 I 0.03031414668085 0.11748142726785 0.35716807544044 126.904 > 28 80 I 0.03031414668085 0.61748142726785 0.35716807544044 126.904 > 28 81 I 0.67191534148104 0.36341209972530 0.75048960369119 126.904 > 13 82 I 0.67191534148104 0.86341209972530 0.75048960369119 126.904 > 13 83 I 0.80429259852420 0.01230268842568 0.92965026745529 126.904 > 14 84 I 0.80429259852420 0.51230268842568 0.92965026745529 126.904 > 14 85 I 0.17191534148104 0.38658790027470 0.25048960369119 126.904 > 15 86 I 0.17191534148104 0.88658790027470 0.25048960369119 126.904 > 15 87 I 0.53031414668085 0.13251857273215 0.85716807544044 126.904 > 16 88 I 0.53031414668085 0.63251857273215 0.85716807544044 126.904 > 16 89 I 0.69570740147580 0.26230268842568 0.57034973254471 126.904 > 17 90 I 0.69570740147580 0.76230268842568 0.57034973254471 126.904 > 17 91 I 0.46968585331915 0.36748142726785 0.14283192455956 126.904 > 18 92 I 0.46968585331915 0.86748142726785 0.14283192455956 126.904 > 18 93 I 0.44892627149158 0.11388478797795 0.06835694170998 126.904 > 19 94 I 0.44892627149158 0.61388478797795 0.06835694170998 126.904 > 19 95 I 0.30429259852420 0.23769731157432 0.42965026745529 126.904 > 20 96 I 0.30429259852420 0.73769731157432 0.42965026745529 126.904 > 20 97 I 0.82808465851896 0.11341209972530 0.74951039630881 126.904 > 21 98 I 0.82808465851896 0.61341209972530 0.74951039630881 126.904 > 21 99 I 0.44892627149158 0.38611521202205 0.56835694170998 126.904 > 22 100 I 0.44892627149158 0.88611521202205 0.56835694170998 126.904 > 22 101 I 0.19570740147580 0.48769731157432 0.07034973254471 126.904 > 23 102 I 0.19570740147580 0.98769731157432 0.07034973254471 126.904 > 23 103 I 0.55107372850842 0.38611521202205 0.93164305829002 126.904 > 24 104 I 0.55107372850842 0.88611521202205 0.93164305829002 126.904 > 24 105 I 0.46968585331915 0.13251857273215 0.64283192455956 126.904 > 25 106 I 0.46968585331915 0.63251857273215 0.64283192455956 126.904 > 25 107 I 0.55107372850842 0.11388478797795 0.43164305829002 126.904 > 26 108 I 0.55107372850842 0.61388478797795 0.43164305829002 126.904 > 26 109 I 0.32808465851896 0.13658790027470 0.24951039630881 126.904 > 27 110 I 0.32808465851896 0.63658790027470 0.24951039630881 126.904 > 27 111 I 0.53031414668085 0.36748142726785 0.35716807544044 126.904 > 28 112 I 0.53031414668085 0.86748142726785 0.35716807544044 126.904 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3533063 0.0000000 2.6736325 0.0000000 7.1317769 0.0000000 2.6736428 0.0000000 10.0601070 -------------------------- Born effective charges -------------------------- 1 Rb 1.3888758 -0.0892686 -0.0757251 -0.0103074 1.3886493 0.3639837 -0.0226119 0.0416751 1.1700782 2 Rb 1.3888758 0.0892686 -0.0757251 0.0103074 1.3886493 -0.3639837 -0.0226119 -0.0416751 1.1700782 3 Rb 1.3888758 -0.0892686 -0.0757251 -0.0103074 1.3886493 0.3639837 -0.0226119 0.0416751 1.1700782 4 Rb 1.3888758 0.0892686 -0.0757251 0.0103074 1.3886493 -0.3639837 -0.0226119 -0.0416751 1.1700782 5 Ag 0.8378204 0.0000000 0.0195299 -0.0000000 1.7667158 -0.0000000 0.1199651 0.0000000 1.0439851 6 Ag 0.8378204 0.0000000 0.0195299 -0.0000000 1.7667158 -0.0000000 0.1199651 0.0000000 1.0439851 7 Au 0.0190449 0.5971866 -0.5323794 0.6735953 0.9389607 -0.6665761 -0.1569077 -0.3589062 -0.5658890 8 Au 0.0190449 0.5971866 -0.5323794 0.6735953 0.9389607 -0.6665761 -0.1569077 -0.3589062 -0.5658890 9 Au 1.1442477 -0.0647333 -0.1727771 -0.2264198 0.7479533 -0.1449207 0.3537831 0.6578702 0.3840084 10 Au 0.0190449 -0.5971866 -0.5323794 -0.6735953 0.9389607 0.6665761 -0.1569077 0.3589062 -0.5658890 11 Au 0.0190449 -0.5971866 -0.5323794 -0.6735953 0.9389607 0.6665761 -0.1569077 0.3589062 -0.5658890 12 Au 1.1442477 0.0647333 -0.1727771 0.2264198 0.7479533 0.1449207 0.3537831 -0.6578702 0.3840084 13 I -0.9789277 0.0493907 0.0709026 -0.0728609 -1.2174053 -0.1045248 -0.0906406 -0.0248672 -0.6781388 14 I -0.6939825 0.5837929 0.5727587 0.0115185 -0.1828305 -0.1884168 -0.2078078 0.1191474 0.2932895 15 I -0.9789277 -0.0493907 0.0709026 0.0728609 -1.2174053 0.1045248 -0.0906406 0.0248672 -0.6781388 16 I -0.7183945 0.0109590 -0.1598751 0.0795399 -1.3037199 0.0918728 -0.0157929 -0.0884491 -1.0983075 17 I -0.6939825 -0.5837929 0.5727587 -0.0115185 -0.1828305 0.1884168 -0.2078078 -0.1191474 0.2932895 18 I -0.7183945 0.0109590 -0.1598751 0.0795399 -1.3037199 0.0918728 -0.0157929 -0.0884491 -1.0983075 19 I -0.0076499 -0.3206105 0.2009419 0.1443095 -0.8809889 -0.4266780 0.2568869 0.1501137 0.1649709 20 I -0.6939825 -0.5837929 0.5727587 -0.0115185 -0.1828305 0.1884168 -0.2078078 -0.1191474 0.2932895 21 I -0.9789277 -0.0493907 0.0709026 0.0728609 -1.2174053 0.1045248 -0.0906406 0.0248672 -0.6781388 22 I -0.0076499 0.3206105 0.2009419 -0.1443095 -0.8809889 0.4266780 0.2568869 -0.1501137 0.1649709 23 I -0.6939825 0.5837929 0.5727587 0.0115185 -0.1828305 -0.1884168 -0.2078078 0.1191474 0.2932895 24 I -0.0076499 -0.3206105 0.2009419 0.1443095 -0.8809889 -0.4266780 0.2568869 0.1501137 0.1649709 25 I -0.7183945 -0.0109590 -0.1598751 -0.0795399 -1.3037199 -0.0918728 -0.0157929 0.0884491 -1.0983075 26 I -0.0076499 0.3206105 0.2009419 -0.1443095 -0.8809889 0.4266780 0.2568869 -0.1501137 0.1649709 27 I -0.9789277 0.0493907 0.0709026 -0.0728609 -1.2174053 -0.1045248 -0.0906406 -0.0248672 -0.6781388 28 I -0.7183945 -0.0109590 -0.1598751 -0.0795399 -1.3037199 -0.0918728 -0.0157929 0.0884491 -1.0983075 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 17004/17004 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3665 Number of blocks in projector: 3665 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: 790 Use submatrix version of eigh solver. (1) Block: 500 / 790 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 790 / 790 (1) 280 eigenvectors found. (1) Complementary block size: 25 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 782 Use submatrix version of eigh solver. (1) Block: 500 / 782 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 782 / 782 (1) 269 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 782 Use submatrix version of eigh solver. (1) Block: 500 / 782 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 782 / 782 (1) 269 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 437 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 437 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 437 Use standard eigh solver. Tree of FC basis block matrices: - (3665, 3598), data: False |-- (437, 429), data: True |-- (437, 429), data: True |-- (437, 429), data: True |-- (782, 768), data: False |-- (782, 13), data: (782, 27) @ (27, 13) |-- (282, 269), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (782, 768), data: False |-- (782, 13), data: (782, 27) @ (27, 13) |-- (282, 269), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (790, 775), data: False |-- (790, 10), data: (790, 25) @ (25, 10) |-- (290, 280), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 880 - Time: 0.942 Solver_block: 200 / 880 - Time: 0.881 Solver_block: 300 / 880 - Time: 0.871 Solver_block: 400 / 880 - Time: 0.881 Solver_block: 500 / 880 - Time: 0.876 Solver_block: 600 / 880 - Time: 0.873 Solver_block: 700 / 880 - Time: 0.883 Solver_block: 800 / 880 - Time: 0.879 Solver_block: 880 / 880 - Time: 0.738 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.999 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xy) 0.00000000 (xy) Permutation basis: 336/336 Permutation basis: 17004/17004 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3665 Number of blocks in projector: 3665 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: 790 Use submatrix version of eigh solver. (1) Block: 500 / 790 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 790 / 790 (1) 280 eigenvectors found. (1) Complementary block size: 25 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 782 Use submatrix version of eigh solver. (1) Block: 500 / 782 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 782 / 782 (1) 269 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 782 Use submatrix version of eigh solver. (1) Block: 500 / 782 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 782 / 782 (1) 269 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 437 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 437 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 437 Use standard eigh solver. Tree of FC basis block matrices: - (3665, 3598), data: False |-- (437, 429), data: True |-- (437, 429), data: True |-- (437, 429), data: True |-- (782, 768), data: False |-- (782, 13), data: (782, 27) @ (27, 13) |-- (282, 269), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (782, 768), data: False |-- (782, 13), data: (782, 27) @ (27, 13) |-- (282, 269), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (790, 775), data: False |-- (790, 10), data: (790, 25) @ (25, 10) |-- (290, 280), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xy) 0.00000000 (xy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:57:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:57:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.601046310801402 -3.767416220000000 0.000000000000000 b 6.601046310801402 3.767416220000000 0.000000000000000 c -4.726416567309327 0.000000000000000 20.133208221254662 Atomic positions (fractional): 1 Rb 0.72326247419117 0.68607820483250 0.08992691270899 85.468 2 Rb 0.68607820483250 0.72326247419117 0.58992691270899 85.468 3 Rb 0.27673752580882 0.31392179516750 0.91007308729101 85.468 4 Rb 0.31392179516750 0.27673752580882 0.41007308729101 85.468 5 Ag 0.99329922940700 0.00670077059300 0.75000000000000 107.868 6 Ag 0.00670077059300 0.99329922940700 0.25000000000000 107.868 7 Au 0.58218066656340 0.60621115049539 0.30470377173595 196.967 8 Au 0.41781933343660 0.39378884950461 0.69529622826405 196.967 9 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 10 Au 0.39378884950461 0.41781933343660 0.19529622826405 196.967 11 Au 0.60621115049539 0.58218066656340 0.80470377173595 196.967 12 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 13 I 0.94509114203044 0.39873954093164 0.75048960369119 126.904 14 I 0.77968722167284 0.82889797537557 0.92965026745529 126.904 15 I 0.39873954093164 0.94509114203044 0.25048960369119 126.904 16 I 0.26527700121655 0.79535129214515 0.85716807544044 126.904 17 I 0.17110202462443 0.22031277832716 0.57034973254471 126.904 18 I 0.73472299878345 0.20464870785485 0.14283192455956 126.904 19 I 0.22115669553569 0.67669584744748 0.06835694170998 126.904 20 I 0.82889797537557 0.77968722167284 0.42965026745529 126.904 21 I 0.60126045906836 0.05490885796956 0.74951039630881 126.904 22 I 0.67669584744748 0.22115669553569 0.56835694170998 126.904 23 I 0.22031277832716 0.17110202462443 0.07034973254471 126.904 24 I 0.77884330446432 0.32330415255252 0.93164305829002 126.904 25 I 0.20464870785485 0.73472299878345 0.64283192455956 126.904 26 I 0.32330415255252 0.77884330446431 0.43164305829002 126.904 27 I 0.05490885796956 0.60126045906836 0.24951039630881 126.904 28 I 0.79535129214515 0.26527700121655 0.35716807544044 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.202092621602803 0.000000000000000 0.000000000000000 b 0.000000000000000 15.069664879999999 0.000000000000000 c -4.726416567309327 0.000000000000000 20.133208221254662 Atomic positions (fractional): 1 Rb 0.70467033951184 0.49070393266033 0.08992691270899 85.468 > 1 2 Rb 0.70467033951184 0.99070393266033 0.08992691270899 85.468 > 1 3 Rb 0.20467033951184 0.25929606733967 0.58992691270899 85.468 > 3 4 Rb 0.20467033951184 0.75929606733967 0.58992691270899 85.468 > 3 5 Rb 0.29532966048816 0.00929606733967 0.91007308729101 85.468 > 5 6 Rb 0.29532966048816 0.50929606733967 0.91007308729101 85.468 > 5 7 Rb 0.79532966048816 0.24070393266033 0.41007308729101 85.468 > 7 8 Rb 0.79532966048816 0.74070393266033 0.41007308729101 85.468 > 7 9 Rb 0.20467033951184 0.24070393266033 0.08992691270899 85.468 > 1 10 Rb 0.20467033951184 0.74070393266033 0.08992691270899 85.468 > 1 11 Rb 0.70467033951184 0.00929606733967 0.58992691270899 85.468 > 3 12 Rb 0.70467033951184 0.50929606733967 0.58992691270899 85.468 > 3 13 Rb 0.79532966048816 0.25929606733967 0.91007308729101 85.468 > 5 14 Rb 0.79532966048816 0.75929606733967 0.91007308729101 85.468 > 5 15 Rb 0.29532966048816 0.49070393266033 0.41007308729101 85.468 > 7 16 Rb 0.29532966048816 0.99070393266033 0.41007308729101 85.468 > 7 17 Ag 0.00000000000000 0.00335038529650 0.75000000000000 107.868 > 17 18 Ag 0.00000000000000 0.50335038529650 0.75000000000000 107.868 > 17 19 Ag 0.00000000000000 0.49664961470350 0.25000000000000 107.868 > 19 20 Ag 0.00000000000000 0.99664961470350 0.25000000000000 107.868 > 19 21 Ag 0.50000000000000 0.25335038529650 0.75000000000000 107.868 > 17 22 Ag 0.50000000000000 0.75335038529650 0.75000000000000 107.868 > 17 23 Ag 0.50000000000000 0.24664961470350 0.25000000000000 107.868 > 19 24 Ag 0.50000000000000 0.74664961470350 0.25000000000000 107.868 > 19 25 Au 0.09419590852939 0.25600762098300 0.30470377173595 196.967 > 25 26 Au 0.09419590852939 0.75600762098300 0.30470377173595 196.967 > 25 27 Au 0.90580409147061 0.24399237901700 0.69529622826405 196.967 > 27 28 Au 0.90580409147061 0.74399237901700 0.69529622826405 196.967 > 27 29 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 29 30 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 29 31 Au 0.90580409147061 0.25600762098300 0.19529622826405 196.967 > 31 32 Au 0.90580409147061 0.75600762098300 0.19529622826405 196.967 > 31 33 Au 0.09419590852939 0.24399237901700 0.80470377173595 196.967 > 33 34 Au 0.09419590852939 0.74399237901700 0.80470377173595 196.967 > 33 35 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 35 36 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 35 37 Au 0.59419590852939 0.00600762098300 0.30470377173595 196.967 > 25 38 Au 0.59419590852939 0.50600762098300 0.30470377173595 196.967 > 25 39 Au 0.40580409147061 0.49399237901700 0.69529622826405 196.967 > 27 40 Au 0.40580409147061 0.99399237901700 0.69529622826405 196.967 > 27 41 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 29 42 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 29 43 Au 0.40580409147061 0.00600762098300 0.19529622826405 196.967 > 31 44 Au 0.40580409147061 0.50600762098300 0.19529622826405 196.967 > 31 45 Au 0.59419590852939 0.49399237901700 0.80470377173595 196.967 > 33 46 Au 0.59419590852939 0.99399237901700 0.80470377173595 196.967 > 33 47 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 35 48 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 35 49 I 0.17191534148104 0.11341209972530 0.75048960369119 126.904 > 49 50 I 0.17191534148104 0.61341209972530 0.75048960369119 126.904 > 49 51 I 0.30429259852420 0.26230268842568 0.92965026745529 126.904 > 51 52 I 0.30429259852420 0.76230268842568 0.92965026745529 126.904 > 51 53 I 0.67191534148104 0.13658790027470 0.25048960369119 126.904 > 53 54 I 0.67191534148104 0.63658790027470 0.25048960369119 126.904 > 53 55 I 0.03031414668085 0.38251857273215 0.85716807544044 126.904 > 55 56 I 0.03031414668085 0.88251857273215 0.85716807544044 126.904 > 55 57 I 0.19570740147580 0.01230268842568 0.57034973254471 126.904 > 57 58 I 0.19570740147580 0.51230268842568 0.57034973254471 126.904 > 57 59 I 0.96968585331915 0.11748142726785 0.14283192455956 126.904 > 59 60 I 0.96968585331915 0.61748142726785 0.14283192455956 126.904 > 59 61 I 0.94892627149158 0.36388478797795 0.06835694170998 126.904 > 61 62 I 0.94892627149158 0.86388478797795 0.06835694170998 126.904 > 61 63 I 0.80429259852420 0.48769731157432 0.42965026745529 126.904 > 63 64 I 0.80429259852420 0.98769731157432 0.42965026745529 126.904 > 63 65 I 0.32808465851896 0.36341209972530 0.74951039630881 126.904 > 65 66 I 0.32808465851896 0.86341209972530 0.74951039630881 126.904 > 65 67 I 0.94892627149158 0.13611521202205 0.56835694170998 126.904 > 67 68 I 0.94892627149158 0.63611521202205 0.56835694170998 126.904 > 67 69 I 0.69570740147580 0.23769731157432 0.07034973254471 126.904 > 69 70 I 0.69570740147580 0.73769731157432 0.07034973254471 126.904 > 69 71 I 0.05107372850842 0.13611521202205 0.93164305829002 126.904 > 71 72 I 0.05107372850842 0.63611521202205 0.93164305829002 126.904 > 71 73 I 0.96968585331915 0.38251857273215 0.64283192455956 126.904 > 73 74 I 0.96968585331915 0.88251857273215 0.64283192455956 126.904 > 73 75 I 0.05107372850842 0.36388478797795 0.43164305829002 126.904 > 75 76 I 0.05107372850842 0.86388478797795 0.43164305829002 126.904 > 75 77 I 0.82808465851896 0.38658790027470 0.24951039630881 126.904 > 77 78 I 0.82808465851896 0.88658790027470 0.24951039630881 126.904 > 77 79 I 0.03031414668085 0.11748142726785 0.35716807544044 126.904 > 79 80 I 0.03031414668085 0.61748142726785 0.35716807544044 126.904 > 79 81 I 0.67191534148104 0.36341209972530 0.75048960369119 126.904 > 49 82 I 0.67191534148104 0.86341209972530 0.75048960369119 126.904 > 49 83 I 0.80429259852420 0.01230268842568 0.92965026745529 126.904 > 51 84 I 0.80429259852420 0.51230268842568 0.92965026745529 126.904 > 51 85 I 0.17191534148104 0.38658790027470 0.25048960369119 126.904 > 53 86 I 0.17191534148104 0.88658790027470 0.25048960369119 126.904 > 53 87 I 0.53031414668085 0.13251857273215 0.85716807544044 126.904 > 55 88 I 0.53031414668085 0.63251857273215 0.85716807544044 126.904 > 55 89 I 0.69570740147580 0.26230268842568 0.57034973254471 126.904 > 57 90 I 0.69570740147580 0.76230268842568 0.57034973254471 126.904 > 57 91 I 0.46968585331915 0.36748142726785 0.14283192455956 126.904 > 59 92 I 0.46968585331915 0.86748142726785 0.14283192455956 126.904 > 59 93 I 0.44892627149158 0.11388478797795 0.06835694170998 126.904 > 61 94 I 0.44892627149158 0.61388478797795 0.06835694170998 126.904 > 61 95 I 0.30429259852420 0.23769731157432 0.42965026745529 126.904 > 63 96 I 0.30429259852420 0.73769731157432 0.42965026745529 126.904 > 63 97 I 0.82808465851896 0.11341209972530 0.74951039630881 126.904 > 65 98 I 0.82808465851896 0.61341209972530 0.74951039630881 126.904 > 65 99 I 0.44892627149158 0.38611521202205 0.56835694170998 126.904 > 67 100 I 0.44892627149158 0.88611521202205 0.56835694170998 126.904 > 67 101 I 0.19570740147580 0.48769731157432 0.07034973254471 126.904 > 69 102 I 0.19570740147580 0.98769731157432 0.07034973254471 126.904 > 69 103 I 0.55107372850842 0.38611521202205 0.93164305829002 126.904 > 71 104 I 0.55107372850842 0.88611521202205 0.93164305829002 126.904 > 71 105 I 0.46968585331915 0.13251857273215 0.64283192455956 126.904 > 73 106 I 0.46968585331915 0.63251857273215 0.64283192455956 126.904 > 73 107 I 0.55107372850842 0.11388478797795 0.43164305829002 126.904 > 75 108 I 0.55107372850842 0.61388478797795 0.43164305829002 126.904 > 75 109 I 0.32808465851896 0.13658790027470 0.24951039630881 126.904 > 77 110 I 0.32808465851896 0.63658790027470 0.24951039630881 126.904 > 77 111 I 0.53031414668085 0.36748142726785 0.35716807544044 126.904 > 79 112 I 0.53031414668085 0.86748142726785 0.35716807544044 126.904 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3533063 0.0000000 2.6736325 0.0000000 7.1317769 0.0000000 2.6736428 0.0000000 10.0601070 -------------------------- Born effective charges -------------------------- 1 Rb 1.3888758 -0.0892686 -0.0757251 -0.0103074 1.3886493 0.3639837 -0.0226119 0.0416751 1.1700782 2 Rb 1.3888758 0.0892686 -0.0757251 0.0103074 1.3886493 -0.3639837 -0.0226119 -0.0416751 1.1700782 3 Rb 1.3888758 -0.0892686 -0.0757251 -0.0103074 1.3886493 0.3639837 -0.0226119 0.0416751 1.1700782 4 Rb 1.3888758 0.0892686 -0.0757251 0.0103074 1.3886493 -0.3639837 -0.0226119 -0.0416751 1.1700782 5 Ag 0.8378204 0.0000000 0.0195299 -0.0000000 1.7667158 -0.0000000 0.1199651 0.0000000 1.0439851 6 Ag 0.8378204 0.0000000 0.0195299 -0.0000000 1.7667158 -0.0000000 0.1199651 0.0000000 1.0439851 7 Au 0.0190449 0.5971866 -0.5323794 0.6735953 0.9389607 -0.6665761 -0.1569077 -0.3589062 -0.5658890 8 Au 0.0190449 0.5971866 -0.5323794 0.6735953 0.9389607 -0.6665761 -0.1569077 -0.3589062 -0.5658890 9 Au 1.1442477 -0.0647333 -0.1727771 -0.2264198 0.7479533 -0.1449207 0.3537831 0.6578702 0.3840084 10 Au 0.0190449 -0.5971866 -0.5323794 -0.6735953 0.9389607 0.6665761 -0.1569077 0.3589062 -0.5658890 11 Au 0.0190449 -0.5971866 -0.5323794 -0.6735953 0.9389607 0.6665761 -0.1569077 0.3589062 -0.5658890 12 Au 1.1442477 0.0647333 -0.1727771 0.2264198 0.7479533 0.1449207 0.3537831 -0.6578702 0.3840084 13 I -0.9789277 0.0493907 0.0709026 -0.0728609 -1.2174053 -0.1045248 -0.0906406 -0.0248672 -0.6781388 14 I -0.6939825 0.5837929 0.5727587 0.0115185 -0.1828305 -0.1884168 -0.2078078 0.1191474 0.2932895 15 I -0.9789277 -0.0493907 0.0709026 0.0728609 -1.2174053 0.1045248 -0.0906406 0.0248672 -0.6781388 16 I -0.7183945 0.0109590 -0.1598751 0.0795399 -1.3037199 0.0918728 -0.0157929 -0.0884491 -1.0983075 17 I -0.6939825 -0.5837929 0.5727587 -0.0115185 -0.1828305 0.1884168 -0.2078078 -0.1191474 0.2932895 18 I -0.7183945 0.0109590 -0.1598751 0.0795399 -1.3037199 0.0918728 -0.0157929 -0.0884491 -1.0983075 19 I -0.0076499 -0.3206105 0.2009419 0.1443095 -0.8809889 -0.4266780 0.2568869 0.1501137 0.1649709 20 I -0.6939825 -0.5837929 0.5727587 -0.0115185 -0.1828305 0.1884168 -0.2078078 -0.1191474 0.2932895 21 I -0.9789277 -0.0493907 0.0709026 0.0728609 -1.2174053 0.1045248 -0.0906406 0.0248672 -0.6781388 22 I -0.0076499 0.3206105 0.2009419 -0.1443095 -0.8809889 0.4266780 0.2568869 -0.1501137 0.1649709 23 I -0.6939825 0.5837929 0.5727587 0.0115185 -0.1828305 -0.1884168 -0.2078078 0.1191474 0.2932895 24 I -0.0076499 -0.3206105 0.2009419 0.1443095 -0.8809889 -0.4266780 0.2568869 0.1501137 0.1649709 25 I -0.7183945 -0.0109590 -0.1598751 -0.0795399 -1.3037199 -0.0918728 -0.0157929 0.0884491 -1.0983075 26 I -0.0076499 0.3206105 0.2009419 -0.1443095 -0.8809889 0.4266780 0.2568869 -0.1501137 0.1649709 27 I -0.9789277 0.0493907 0.0709026 -0.0728609 -1.2174053 -0.1045248 -0.0906406 -0.0248672 -0.6781388 28 I -0.7183945 -0.0109590 -0.1598751 -0.0795399 -1.3037199 -0.0918728 -0.0157929 0.0884491 -1.0983075 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0023 0.0000 0.0097] [ 0.0023 0.0000 -0.0097] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (yyy) -0.00000003 (yyy) -0.00000003 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (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 2026-01-08 18:58:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:58:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.601046310801402 -3.767416220000000 0.000000000000000 b 6.601046310801402 3.767416220000000 0.000000000000000 c -4.726416567309327 0.000000000000000 20.133208221254662 Atomic positions (fractional): 1 Rb 0.72326247419117 0.68607820483250 0.08992691270899 85.468 2 Rb 0.68607820483250 0.72326247419117 0.58992691270899 85.468 3 Rb 0.27673752580882 0.31392179516750 0.91007308729101 85.468 4 Rb 0.31392179516750 0.27673752580882 0.41007308729101 85.468 5 Ag 0.99329922940700 0.00670077059300 0.75000000000000 107.868 6 Ag 0.00670077059300 0.99329922940700 0.25000000000000 107.868 7 Au 0.58218066656340 0.60621115049539 0.30470377173595 196.967 8 Au 0.41781933343660 0.39378884950461 0.69529622826405 196.967 9 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 10 Au 0.39378884950461 0.41781933343660 0.19529622826405 196.967 11 Au 0.60621115049539 0.58218066656340 0.80470377173595 196.967 12 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 13 I 0.94509114203044 0.39873954093164 0.75048960369119 126.904 14 I 0.77968722167284 0.82889797537557 0.92965026745529 126.904 15 I 0.39873954093164 0.94509114203044 0.25048960369119 126.904 16 I 0.26527700121655 0.79535129214515 0.85716807544044 126.904 17 I 0.17110202462443 0.22031277832716 0.57034973254471 126.904 18 I 0.73472299878345 0.20464870785485 0.14283192455956 126.904 19 I 0.22115669553569 0.67669584744748 0.06835694170998 126.904 20 I 0.82889797537557 0.77968722167284 0.42965026745529 126.904 21 I 0.60126045906836 0.05490885796956 0.74951039630881 126.904 22 I 0.67669584744748 0.22115669553569 0.56835694170998 126.904 23 I 0.22031277832716 0.17110202462443 0.07034973254471 126.904 24 I 0.77884330446432 0.32330415255252 0.93164305829002 126.904 25 I 0.20464870785485 0.73472299878345 0.64283192455956 126.904 26 I 0.32330415255252 0.77884330446431 0.43164305829002 126.904 27 I 0.05490885796956 0.60126045906836 0.24951039630881 126.904 28 I 0.79535129214515 0.26527700121655 0.35716807544044 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.202092621602803 0.000000000000000 0.000000000000000 b 0.000000000000000 15.069664879999999 0.000000000000000 c -4.726416567309327 0.000000000000000 20.133208221254662 Atomic positions (fractional): 1 Rb 0.70467033951184 0.49070393266033 0.08992691270899 85.468 > 1 2 Rb 0.70467033951184 0.99070393266033 0.08992691270899 85.468 > 1 3 Rb 0.20467033951184 0.25929606733967 0.58992691270899 85.468 > 3 4 Rb 0.20467033951184 0.75929606733967 0.58992691270899 85.468 > 3 5 Rb 0.29532966048816 0.00929606733967 0.91007308729101 85.468 > 5 6 Rb 0.29532966048816 0.50929606733967 0.91007308729101 85.468 > 5 7 Rb 0.79532966048816 0.24070393266033 0.41007308729101 85.468 > 7 8 Rb 0.79532966048816 0.74070393266033 0.41007308729101 85.468 > 7 9 Rb 0.20467033951184 0.24070393266033 0.08992691270899 85.468 > 1 10 Rb 0.20467033951184 0.74070393266033 0.08992691270899 85.468 > 1 11 Rb 0.70467033951184 0.00929606733967 0.58992691270899 85.468 > 3 12 Rb 0.70467033951184 0.50929606733967 0.58992691270899 85.468 > 3 13 Rb 0.79532966048816 0.25929606733967 0.91007308729101 85.468 > 5 14 Rb 0.79532966048816 0.75929606733967 0.91007308729101 85.468 > 5 15 Rb 0.29532966048816 0.49070393266033 0.41007308729101 85.468 > 7 16 Rb 0.29532966048816 0.99070393266033 0.41007308729101 85.468 > 7 17 Ag 0.00000000000000 0.00335038529650 0.75000000000000 107.868 > 17 18 Ag 0.00000000000000 0.50335038529650 0.75000000000000 107.868 > 17 19 Ag 0.00000000000000 0.49664961470350 0.25000000000000 107.868 > 19 20 Ag 0.00000000000000 0.99664961470350 0.25000000000000 107.868 > 19 21 Ag 0.50000000000000 0.25335038529650 0.75000000000000 107.868 > 17 22 Ag 0.50000000000000 0.75335038529650 0.75000000000000 107.868 > 17 23 Ag 0.50000000000000 0.24664961470350 0.25000000000000 107.868 > 19 24 Ag 0.50000000000000 0.74664961470350 0.25000000000000 107.868 > 19 25 Au 0.09419590852939 0.25600762098300 0.30470377173595 196.967 > 25 26 Au 0.09419590852939 0.75600762098300 0.30470377173595 196.967 > 25 27 Au 0.90580409147061 0.24399237901700 0.69529622826405 196.967 > 27 28 Au 0.90580409147061 0.74399237901700 0.69529622826405 196.967 > 27 29 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 29 30 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 29 31 Au 0.90580409147061 0.25600762098300 0.19529622826405 196.967 > 31 32 Au 0.90580409147061 0.75600762098300 0.19529622826405 196.967 > 31 33 Au 0.09419590852939 0.24399237901700 0.80470377173595 196.967 > 33 34 Au 0.09419590852939 0.74399237901700 0.80470377173595 196.967 > 33 35 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 35 36 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 35 37 Au 0.59419590852939 0.00600762098300 0.30470377173595 196.967 > 25 38 Au 0.59419590852939 0.50600762098300 0.30470377173595 196.967 > 25 39 Au 0.40580409147061 0.49399237901700 0.69529622826405 196.967 > 27 40 Au 0.40580409147061 0.99399237901700 0.69529622826405 196.967 > 27 41 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 29 42 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 29 43 Au 0.40580409147061 0.00600762098300 0.19529622826405 196.967 > 31 44 Au 0.40580409147061 0.50600762098300 0.19529622826405 196.967 > 31 45 Au 0.59419590852939 0.49399237901700 0.80470377173595 196.967 > 33 46 Au 0.59419590852939 0.99399237901700 0.80470377173595 196.967 > 33 47 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 35 48 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 35 49 I 0.17191534148104 0.11341209972530 0.75048960369119 126.904 > 49 50 I 0.17191534148104 0.61341209972530 0.75048960369119 126.904 > 49 51 I 0.30429259852420 0.26230268842568 0.92965026745529 126.904 > 51 52 I 0.30429259852420 0.76230268842568 0.92965026745529 126.904 > 51 53 I 0.67191534148104 0.13658790027470 0.25048960369119 126.904 > 53 54 I 0.67191534148104 0.63658790027470 0.25048960369119 126.904 > 53 55 I 0.03031414668085 0.38251857273215 0.85716807544044 126.904 > 55 56 I 0.03031414668085 0.88251857273215 0.85716807544044 126.904 > 55 57 I 0.19570740147580 0.01230268842568 0.57034973254471 126.904 > 57 58 I 0.19570740147580 0.51230268842568 0.57034973254471 126.904 > 57 59 I 0.96968585331915 0.11748142726785 0.14283192455956 126.904 > 59 60 I 0.96968585331915 0.61748142726785 0.14283192455956 126.904 > 59 61 I 0.94892627149158 0.36388478797795 0.06835694170998 126.904 > 61 62 I 0.94892627149158 0.86388478797795 0.06835694170998 126.904 > 61 63 I 0.80429259852420 0.48769731157432 0.42965026745529 126.904 > 63 64 I 0.80429259852420 0.98769731157432 0.42965026745529 126.904 > 63 65 I 0.32808465851896 0.36341209972530 0.74951039630881 126.904 > 65 66 I 0.32808465851896 0.86341209972530 0.74951039630881 126.904 > 65 67 I 0.94892627149158 0.13611521202205 0.56835694170998 126.904 > 67 68 I 0.94892627149158 0.63611521202205 0.56835694170998 126.904 > 67 69 I 0.69570740147580 0.23769731157432 0.07034973254471 126.904 > 69 70 I 0.69570740147580 0.73769731157432 0.07034973254471 126.904 > 69 71 I 0.05107372850842 0.13611521202205 0.93164305829002 126.904 > 71 72 I 0.05107372850842 0.63611521202205 0.93164305829002 126.904 > 71 73 I 0.96968585331915 0.38251857273215 0.64283192455956 126.904 > 73 74 I 0.96968585331915 0.88251857273215 0.64283192455956 126.904 > 73 75 I 0.05107372850842 0.36388478797795 0.43164305829002 126.904 > 75 76 I 0.05107372850842 0.86388478797795 0.43164305829002 126.904 > 75 77 I 0.82808465851896 0.38658790027470 0.24951039630881 126.904 > 77 78 I 0.82808465851896 0.88658790027470 0.24951039630881 126.904 > 77 79 I 0.03031414668085 0.11748142726785 0.35716807544044 126.904 > 79 80 I 0.03031414668085 0.61748142726785 0.35716807544044 126.904 > 79 81 I 0.67191534148104 0.36341209972530 0.75048960369119 126.904 > 49 82 I 0.67191534148104 0.86341209972530 0.75048960369119 126.904 > 49 83 I 0.80429259852420 0.01230268842568 0.92965026745529 126.904 > 51 84 I 0.80429259852420 0.51230268842568 0.92965026745529 126.904 > 51 85 I 0.17191534148104 0.38658790027470 0.25048960369119 126.904 > 53 86 I 0.17191534148104 0.88658790027470 0.25048960369119 126.904 > 53 87 I 0.53031414668085 0.13251857273215 0.85716807544044 126.904 > 55 88 I 0.53031414668085 0.63251857273215 0.85716807544044 126.904 > 55 89 I 0.69570740147580 0.26230268842568 0.57034973254471 126.904 > 57 90 I 0.69570740147580 0.76230268842568 0.57034973254471 126.904 > 57 91 I 0.46968585331915 0.36748142726785 0.14283192455956 126.904 > 59 92 I 0.46968585331915 0.86748142726785 0.14283192455956 126.904 > 59 93 I 0.44892627149158 0.11388478797795 0.06835694170998 126.904 > 61 94 I 0.44892627149158 0.61388478797795 0.06835694170998 126.904 > 61 95 I 0.30429259852420 0.23769731157432 0.42965026745529 126.904 > 63 96 I 0.30429259852420 0.73769731157432 0.42965026745529 126.904 > 63 97 I 0.82808465851896 0.11341209972530 0.74951039630881 126.904 > 65 98 I 0.82808465851896 0.61341209972530 0.74951039630881 126.904 > 65 99 I 0.44892627149158 0.38611521202205 0.56835694170998 126.904 > 67 100 I 0.44892627149158 0.88611521202205 0.56835694170998 126.904 > 67 101 I 0.19570740147580 0.48769731157432 0.07034973254471 126.904 > 69 102 I 0.19570740147580 0.98769731157432 0.07034973254471 126.904 > 69 103 I 0.55107372850842 0.38611521202205 0.93164305829002 126.904 > 71 104 I 0.55107372850842 0.88611521202205 0.93164305829002 126.904 > 71 105 I 0.46968585331915 0.13251857273215 0.64283192455956 126.904 > 73 106 I 0.46968585331915 0.63251857273215 0.64283192455956 126.904 > 73 107 I 0.55107372850842 0.11388478797795 0.43164305829002 126.904 > 75 108 I 0.55107372850842 0.61388478797795 0.43164305829002 126.904 > 75 109 I 0.32808465851896 0.13658790027470 0.24951039630881 126.904 > 77 110 I 0.32808465851896 0.63658790027470 0.24951039630881 126.904 > 77 111 I 0.53031414668085 0.36748142726785 0.35716807544044 126.904 > 79 112 I 0.53031414668085 0.86748142726785 0.35716807544044 126.904 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.3533063 0.0000000 2.6736325 0.0000000 7.1317769 0.0000000 2.6736428 0.0000000 10.0601070 -------------------------- Born effective charges -------------------------- 1 Rb 1.3888758 -0.0892686 -0.0757251 -0.0103074 1.3886493 0.3639837 -0.0226119 0.0416751 1.1700782 2 Rb 1.3888758 0.0892686 -0.0757251 0.0103074 1.3886493 -0.3639837 -0.0226119 -0.0416751 1.1700782 3 Rb 1.3888758 -0.0892686 -0.0757251 -0.0103074 1.3886493 0.3639837 -0.0226119 0.0416751 1.1700782 4 Rb 1.3888758 0.0892686 -0.0757251 0.0103074 1.3886493 -0.3639837 -0.0226119 -0.0416751 1.1700782 5 Ag 0.8378204 0.0000000 0.0195299 -0.0000000 1.7667158 -0.0000000 0.1199651 0.0000000 1.0439851 6 Ag 0.8378204 0.0000000 0.0195299 -0.0000000 1.7667158 -0.0000000 0.1199651 0.0000000 1.0439851 7 Au 0.0190449 0.5971866 -0.5323794 0.6735953 0.9389607 -0.6665761 -0.1569077 -0.3589062 -0.5658890 8 Au 0.0190449 0.5971866 -0.5323794 0.6735953 0.9389607 -0.6665761 -0.1569077 -0.3589062 -0.5658890 9 Au 1.1442477 -0.0647333 -0.1727771 -0.2264198 0.7479533 -0.1449207 0.3537831 0.6578702 0.3840084 10 Au 0.0190449 -0.5971866 -0.5323794 -0.6735953 0.9389607 0.6665761 -0.1569077 0.3589062 -0.5658890 11 Au 0.0190449 -0.5971866 -0.5323794 -0.6735953 0.9389607 0.6665761 -0.1569077 0.3589062 -0.5658890 12 Au 1.1442477 0.0647333 -0.1727771 0.2264198 0.7479533 0.1449207 0.3537831 -0.6578702 0.3840084 13 I -0.9789277 0.0493907 0.0709026 -0.0728609 -1.2174053 -0.1045248 -0.0906406 -0.0248672 -0.6781388 14 I -0.6939825 0.5837929 0.5727587 0.0115185 -0.1828305 -0.1884168 -0.2078078 0.1191474 0.2932895 15 I -0.9789277 -0.0493907 0.0709026 0.0728609 -1.2174053 0.1045248 -0.0906406 0.0248672 -0.6781388 16 I -0.7183945 0.0109590 -0.1598751 0.0795399 -1.3037199 0.0918728 -0.0157929 -0.0884491 -1.0983075 17 I -0.6939825 -0.5837929 0.5727587 -0.0115185 -0.1828305 0.1884168 -0.2078078 -0.1191474 0.2932895 18 I -0.7183945 0.0109590 -0.1598751 0.0795399 -1.3037199 0.0918728 -0.0157929 -0.0884491 -1.0983075 19 I -0.0076499 -0.3206105 0.2009419 0.1443095 -0.8809889 -0.4266780 0.2568869 0.1501137 0.1649709 20 I -0.6939825 -0.5837929 0.5727587 -0.0115185 -0.1828305 0.1884168 -0.2078078 -0.1191474 0.2932895 21 I -0.9789277 -0.0493907 0.0709026 0.0728609 -1.2174053 0.1045248 -0.0906406 0.0248672 -0.6781388 22 I -0.0076499 0.3206105 0.2009419 -0.1443095 -0.8809889 0.4266780 0.2568869 -0.1501137 0.1649709 23 I -0.6939825 0.5837929 0.5727587 0.0115185 -0.1828305 -0.1884168 -0.2078078 0.1191474 0.2932895 24 I -0.0076499 -0.3206105 0.2009419 0.1443095 -0.8809889 -0.4266780 0.2568869 0.1501137 0.1649709 25 I -0.7183945 -0.0109590 -0.1598751 -0.0795399 -1.3037199 -0.0918728 -0.0157929 0.0884491 -1.0983075 26 I -0.0076499 0.3206105 0.2009419 -0.1443095 -0.8809889 0.4266780 0.2568869 -0.1501137 0.1649709 27 I -0.9789277 0.0493907 0.0709026 -0.0728609 -1.2174053 -0.1045248 -0.0906406 -0.0248672 -0.6781388 28 I -0.7183945 -0.0109590 -0.1598751 -0.0795399 -1.3037199 -0.0918728 -0.0157929 0.0884491 -1.0983075 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yyy) -0.00000003 (yyy) -0.00000003 (yyy) Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) --------------------------- 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 ... [ 8 8 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: 0.42, Number of G-points: 307, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| -0.000 ( 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 0.363 ( 0.000 0.000 0.000) 0.000 0.415 ( 0.000 0.000 0.000) 0.000 0.503 ( 0.000 0.000 0.000) 0.000 0.543 ( 0.000 0.000 0.000) 0.000 0.687 ( 0.000 0.000 0.000) 0.000 0.699 ( 0.000 0.000 0.000) 0.000 0.735 ( 0.000 0.000 0.000) 0.000 0.751 ( 0.000 0.000 0.000) 0.000 0.757 ( 0.000 0.000 0.000) 0.000 0.842 ( 0.000 0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 0.964 ( 0.000 0.000 0.000) 0.000 0.985 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.045 ( 0.000 0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.125 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.253 ( 0.000 0.000 0.000) 0.000 1.280 ( 0.000 0.000 0.000) 0.000 1.327 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.486 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.519 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.227 ( 0.000 0.000 0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.455 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.967 ( 0.000 0.000 0.000) 0.000 4.007 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.418 ( 0.000 0.000 0.000) 0.000 4.457 ( 0.000 0.000 0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.331 ( 0.000 0.000 0.000) 0.000 5.420 ( 0.000 0.000 0.000) 0.000 5.422 ( 0.000 0.000 0.000) 0.000 5.798 ( 0.000 0.000 0.000) 0.000 5.799 ( 0.000 0.000 0.000) 0.000 5.811 ( 0.000 0.000 0.000) 0.000 5.818 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.170 ( 2.618 -9.074 -3.435) 10.049 0.217 ( 2.156 -10.627 2.131) 11.051 0.354 ( 6.418 -13.972 2.528) 15.582 0.406 ( 0.223 -4.070 1.797) 4.455 0.459 ( 3.206 -2.364 -4.053) 5.683 0.535 ( 2.436 -1.361 6.078) 6.688 0.561 ( 2.731 -1.893 -4.656) 5.720 0.712 ( 2.205 -0.150 -0.992) 2.422 0.740 ( 1.676 -3.495 0.609) 3.924 0.751 ( 1.833 -0.844 0.999) 2.252 0.790 ( 0.283 -3.694 -1.878) 4.153 0.809 ( 0.403 -4.221 1.771) 4.595 0.849 ( 1.303 -0.563 -0.687) 1.577 0.881 ( -1.257 0.454 0.612) 1.470 0.917 ( 0.912 2.529 1.307) 2.989 0.954 ( -0.168 2.129 -1.561) 2.646 0.969 ( 0.227 1.249 0.498) 1.364 0.984 ( 0.149 3.209 0.325) 3.229 1.003 ( 0.115 -1.109 -0.178) 1.130 1.029 ( 0.437 -0.029 0.341) 0.555 1.040 ( 1.036 0.725 -0.151) 1.273 1.076 ( 0.338 -0.813 -0.225) 0.909 1.097 ( -0.183 0.256 0.658) 0.730 1.125 ( -1.113 -0.182 -3.800) 3.964 1.176 ( 0.432 0.769 -0.106) 0.888 1.191 ( 0.548 -1.109 1.672) 2.080 1.195 ( -0.277 -1.240 0.423) 1.339 1.237 ( 1.277 -0.083 0.727) 1.472 1.265 ( -0.831 -1.534 -0.639) 1.858 1.306 ( -0.985 -0.651 -0.508) 1.285 1.330 ( 0.880 0.014 0.441) 0.984 1.356 ( 1.078 -0.070 -0.461) 1.175 1.367 ( 0.651 0.960 1.271) 1.720 1.389 ( 1.964 0.444 1.253) 2.371 1.419 ( 0.209 -1.498 -0.389) 1.561 1.453 ( -1.116 2.176 -1.988) 3.152 1.490 ( 0.781 0.914 1.506) 1.927 1.508 ( -0.358 -0.894 -0.396) 1.041 1.526 ( 0.495 0.438 0.262) 0.711 1.550 ( 3.355 0.293 -0.042) 3.368 1.556 ( 1.101 1.463 0.277) 1.852 1.597 ( 0.168 -0.596 -1.235) 1.381 1.683 ( -0.212 -1.873 0.142) 1.891 1.709 ( -0.831 -1.120 -0.928) 1.675 1.730 ( 0.073 -0.055 -0.071) 0.116 1.735 ( 0.099 -0.673 0.069) 0.684 1.796 ( -0.484 -0.914 -0.333) 1.087 1.808 ( -0.290 -0.835 -0.488) 1.010 2.055 ( 0.029 0.002 -0.408) 0.409 2.058 ( -0.359 0.580 1.388) 1.547 2.136 ( -0.584 0.432 0.297) 0.785 2.161 ( -0.595 -0.057 0.599) 0.847 2.206 ( -1.310 0.081 -1.191) 1.772 2.219 ( -0.163 0.551 -0.626) 0.850 2.350 ( -0.148 0.819 0.292) 0.882 2.370 ( -0.108 0.323 -0.413) 0.535 2.503 ( -0.861 1.312 0.062) 1.571 2.514 ( -0.784 1.197 -0.161) 1.439 2.625 ( -2.841 1.765 0.140) 3.347 2.656 ( -1.075 0.448 -0.222) 1.185 2.813 ( 0.079 -1.256 0.140) 1.266 2.823 ( -0.241 -0.343 -0.195) 0.462 2.935 ( -0.143 1.013 0.383) 1.093 2.958 ( -0.126 0.301 0.312) 0.452 3.147 ( 0.661 -0.002 0.056) 0.664 3.161 ( 1.215 0.327 -0.172) 1.270 3.247 ( 0.113 -0.304 0.085) 0.335 3.287 ( 3.034 -1.964 -0.086) 3.615 3.462 ( -0.104 -0.466 0.089) 0.485 3.509 ( -3.899 -1.431 -2.016) 4.617 3.974 ( -0.533 -0.864 0.417) 1.098 4.014 ( -0.207 -1.170 -0.573) 1.319 4.264 ( 0.177 -0.870 0.981) 1.323 4.323 ( -0.308 0.496 -1.297) 1.422 4.407 ( -0.852 1.024 0.869) 1.590 4.438 ( -0.866 1.551 -0.466) 1.837 5.328 ( -0.138 -0.049 -0.080) 0.167 5.336 ( 0.486 0.001 0.010) 0.486 5.406 ( -1.635 0.862 -0.085) 1.851 5.420 ( -0.381 0.115 0.053) 0.402 5.807 ( -0.137 -0.262 0.090) 0.309 5.808 ( -0.017 -0.276 -0.036) 0.279 5.814 ( 0.124 0.330 0.106) 0.368 5.834 ( -1.533 -1.251 -1.272) 2.352 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 2.402 -8.584 -2.518) 9.263 0.391 ( 1.140 -7.206 0.008) 7.296 0.445 ( -0.763 -3.604 2.710) 4.574 0.521 ( 0.316 -4.088 -0.500) 4.131 0.582 ( 0.421 -3.172 1.179) 3.410 0.622 ( 4.802 -4.112 -0.366) 6.333 0.633 ( 1.363 -6.783 0.632) 6.947 0.737 ( 2.329 -0.704 -1.088) 2.666 0.774 ( 1.048 0.023 0.474) 1.150 0.807 ( -0.137 0.474 0.792) 0.933 0.823 ( 0.305 -0.467 1.553) 1.650 0.843 ( -1.267 0.812 1.571) 2.176 0.862 ( -0.508 2.041 -2.540) 3.298 0.890 ( 1.069 1.210 0.179) 1.625 0.912 ( 3.074 -1.211 -1.801) 3.763 0.929 ( 0.243 -0.633 -1.679) 1.810 0.941 ( 1.185 -0.894 1.379) 2.026 0.984 ( 1.294 0.718 1.477) 2.091 1.020 ( 1.270 -0.827 -0.063) 1.517 1.031 ( 0.266 -0.742 -0.728) 1.073 1.057 ( 1.494 -1.274 -0.468) 2.018 1.084 ( -1.683 0.972 -1.392) 2.390 1.089 ( 0.541 -0.974 -1.237) 1.665 1.100 ( -0.259 -0.513 0.248) 0.626 1.161 ( -0.187 0.651 0.152) 0.694 1.200 ( 0.400 2.208 0.865) 2.405 1.220 ( 0.043 0.231 0.151) 0.279 1.245 ( 1.026 0.567 1.297) 1.748 1.285 ( -0.644 -1.692 -1.005) 2.071 1.305 ( -0.125 -0.791 0.070) 0.804 1.346 ( 3.208 0.763 1.562) 3.649 1.350 ( 1.530 -0.129 -0.146) 1.542 1.380 ( 1.979 0.369 0.521) 2.080 1.394 ( 0.606 -0.851 0.320) 1.093 1.432 ( -0.615 -0.436 -1.225) 1.438 1.463 ( 1.261 -0.780 -1.168) 1.888 1.486 ( 1.578 0.536 1.625) 2.327 1.519 ( 0.437 -0.768 -0.236) 0.914 1.536 ( 1.122 -1.495 0.125) 1.874 1.564 ( 0.747 -0.686 0.241) 1.042 1.582 ( 2.071 -0.757 0.407) 2.242 1.602 ( 0.553 -0.341 -1.243) 1.403 1.711 ( 0.127 -1.128 -0.273) 1.168 1.724 ( 0.411 -1.609 0.284) 1.685 1.736 ( -0.294 -0.764 0.006) 0.818 1.765 ( 0.235 -2.395 -0.020) 2.406 1.812 ( -0.230 -1.651 -0.493) 1.738 1.821 ( 0.049 -1.039 -0.227) 1.065 2.042 ( -0.900 0.372 -0.194) 0.993 2.059 ( 0.870 0.374 0.638) 1.142 2.113 ( -1.331 1.319 0.166) 1.881 2.155 ( -0.132 0.879 1.234) 1.521 2.181 ( -1.649 0.407 -1.263) 2.117 2.205 ( -0.785 0.712 -0.549) 1.193 2.326 ( -0.577 1.526 0.176) 1.641 2.363 ( 0.383 0.897 0.039) 0.976 2.463 ( -1.271 1.900 -0.077) 2.287 2.480 ( -0.955 1.762 -0.160) 2.011 2.543 ( -4.750 3.506 0.217) 5.908 2.632 ( -1.270 1.087 -0.067) 1.672 2.832 ( -0.004 -1.217 -0.193) 1.233 2.843 ( 0.143 -1.657 0.230) 1.679 2.921 ( -0.042 0.526 0.007) 0.528 2.950 ( -0.219 0.551 0.154) 0.612 3.156 ( 0.829 -0.103 0.155) 0.850 3.169 ( 0.896 -0.119 -0.179) 0.922 3.251 ( -0.056 -0.202 0.063) 0.219 3.361 ( 3.951 -2.340 -0.077) 4.593 3.468 ( -0.217 -0.384 0.124) 0.458 3.489 ( -1.668 0.160 -0.693) 1.814 3.977 ( -1.778 -0.494 0.242) 1.861 4.041 ( 0.500 -1.844 -0.340) 1.941 4.285 ( 0.074 -0.954 1.104) 1.461 4.308 ( -0.406 0.345 -1.124) 1.243 4.370 ( -1.479 2.057 0.159) 2.539 4.400 ( -0.729 1.760 -0.066) 1.906 5.325 ( -0.656 0.251 -0.175) 0.724 5.335 ( -0.506 0.422 0.171) 0.681 5.374 ( -1.141 0.615 -0.035) 1.297 5.414 ( -0.426 0.177 0.014) 0.461 5.800 ( -0.049 0.485 0.002) 0.487 5.804 ( -0.027 0.582 0.023) 0.583 5.827 ( 0.098 -1.017 0.162) 1.034 5.839 ( -0.678 -0.850 -0.457) 1.180 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( -1.052 -2.507 1.800) 3.261 0.483 ( 1.901 -7.170 -1.280) 7.527 0.538 ( 1.257 -4.322 1.046) 4.621 0.586 ( -0.115 -3.527 -0.736) 3.605 0.631 ( 1.024 -2.060 -1.713) 2.869 0.676 ( 0.774 -0.053 -0.194) 0.799 0.701 ( 1.510 -0.722 0.475) 1.740 0.750 ( -0.403 2.887 -0.383) 2.940 0.756 ( -1.445 3.106 1.228) 3.640 0.791 ( -0.951 0.884 0.296) 1.331 0.811 ( 0.466 -2.739 0.584) 2.839 0.827 ( -0.231 -0.066 0.114) 0.266 0.840 ( -0.525 0.134 2.255) 2.319 0.882 ( 0.331 1.035 -0.604) 1.243 0.914 ( 1.183 1.082 -2.884) 3.300 0.941 ( 0.414 -0.421 -1.123) 1.269 0.957 ( 0.210 2.033 1.225) 2.383 0.985 ( 1.029 -0.248 0.608) 1.221 1.027 ( 0.657 0.709 -0.500) 1.088 1.039 ( -0.674 -0.774 -0.231) 1.052 1.074 ( -0.182 -1.396 -0.833) 1.636 1.092 ( -1.117 -0.180 -0.256) 1.160 1.100 ( 0.869 0.627 0.633) 1.244 1.125 ( 0.106 2.934 -0.748) 3.029 1.145 ( 2.053 0.054 -1.420) 2.497 1.173 ( 0.345 -2.771 1.261) 3.064 1.232 ( 2.411 -1.028 0.276) 2.636 1.246 ( -0.299 0.102 1.835) 1.862 1.302 ( -1.081 -1.111 -1.480) 2.143 1.322 ( 1.220 -0.395 1.353) 1.865 1.345 ( 0.518 0.795 0.720) 1.191 1.384 ( 1.523 -0.913 -0.494) 1.843 1.410 ( 1.063 0.310 0.449) 1.195 1.420 ( -1.032 -0.542 -0.335) 1.212 1.431 ( 1.024 -1.396 0.270) 1.752 1.462 ( -0.261 0.578 -0.490) 0.801 1.510 ( 1.926 -0.309 0.068) 1.952 1.533 ( 3.564 0.665 -0.398) 3.648 1.580 ( -0.216 -0.928 -0.659) 1.158 1.603 ( 0.934 -2.822 0.477) 3.011 1.610 ( 1.182 -0.896 0.039) 1.484 1.619 ( 1.108 -1.767 -0.085) 2.088 1.731 ( 0.552 -0.895 0.121) 1.059 1.744 ( 0.670 -0.803 -0.165) 1.059 1.776 ( 0.169 -3.191 0.050) 3.196 1.801 ( 0.226 -1.395 0.011) 1.413 1.823 ( -0.181 -0.240 -0.107) 0.319 1.862 ( 0.612 -2.636 0.092) 2.708 2.033 ( -0.302 -0.188 -0.424) 0.553 2.058 ( 0.682 1.149 0.770) 1.542 2.077 ( -1.053 0.963 0.018) 1.427 2.127 ( -0.479 1.813 -0.653) 1.985 2.168 ( -0.974 0.251 0.056) 1.007 2.180 ( -0.968 0.486 0.161) 1.095 2.297 ( -0.459 1.227 0.088) 1.313 2.339 ( -0.886 1.413 -0.056) 1.669 2.431 ( -3.629 3.033 -0.080) 4.730 2.434 ( 0.097 0.827 0.172) 0.850 2.449 ( -1.307 1.864 -0.046) 2.277 2.601 ( -0.980 1.075 -0.013) 1.454 2.852 ( 0.103 -0.955 -0.111) 0.967 2.870 ( 0.049 -1.294 0.197) 1.310 2.917 ( 0.037 0.008 0.018) 0.042 2.940 ( -0.187 0.355 -0.086) 0.411 3.165 ( 0.532 -0.155 0.127) 0.569 3.179 ( 0.559 -0.200 -0.113) 0.604 3.254 ( -0.013 -0.095 0.032) 0.101 3.422 ( 1.854 -1.245 -0.076) 2.235 3.472 ( -0.633 0.463 -0.076) 0.788 3.475 ( 0.496 -0.416 -0.001) 0.648 3.961 ( -1.747 0.147 0.046) 1.754 4.074 ( 0.607 -1.332 -0.050) 1.465 4.289 ( -0.689 -0.251 -0.189) 0.757 4.309 ( 0.370 0.349 0.529) 0.733 4.331 ( -0.756 0.597 -0.411) 1.047 4.366 ( -0.621 1.561 0.081) 1.681 5.294 ( -1.873 1.050 -0.045) 2.148 5.330 ( -0.082 0.035 0.042) 0.099 5.368 ( 0.097 -0.044 -0.004) 0.107 5.407 ( -0.293 0.120 0.002) 0.317 5.792 ( -0.032 0.370 0.002) 0.371 5.795 ( -0.027 0.432 0.006) 0.433 5.842 ( 0.018 -0.646 0.119) 0.657 5.845 ( -0.262 -0.514 -0.177) 0.603 ======================= Grid point 4 (5/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -0.000 -0.000 -0.000) 0.000 0.582 ( -0.000 0.000 0.000) 0.000 0.585 ( 0.000 -0.000 -0.000) 0.000 0.620 ( 0.000 0.000 0.000) 0.000 0.632 ( -0.000 -0.000 -0.000) 0.000 0.644 ( 0.000 -0.000 0.000) 0.000 0.717 ( -0.000 -0.000 0.000) 0.000 0.725 ( 0.000 0.000 -0.000) 0.000 0.757 ( -0.000 0.000 -0.000) 0.000 0.766 ( 0.000 -0.000 0.000) 0.000 0.811 ( 0.000 -0.000 0.000) 0.000 0.820 ( -0.000 0.000 -0.000) 0.000 0.855 ( 0.000 -0.000 0.000) 0.000 0.882 ( -0.000 0.000 -0.000) 0.000 0.888 ( 0.000 -0.000 0.000) 0.000 0.946 ( 0.000 -0.000 0.000) 0.000 0.966 ( -0.000 -0.000 0.000) 0.000 0.969 ( 0.000 0.000 -0.000) 0.000 1.033 ( 0.000 -0.000 -0.000) 0.000 1.044 ( -0.000 -0.000 0.000) 0.000 1.063 ( 0.000 -0.000 0.000) 0.000 1.067 ( 0.000 -0.000 -0.000) 0.000 1.103 ( 0.000 -0.000 -0.000) 0.000 1.115 ( 0.000 -0.000 -0.000) 0.000 1.161 ( 0.000 -0.000 -0.000) 0.000 1.197 ( 0.000 -0.000 0.000) 0.000 1.255 ( 0.000 -0.000 0.000) 0.000 1.275 ( -0.000 0.000 -0.000) 0.000 1.291 ( 0.000 -0.000 0.000) 0.000 1.335 ( -0.000 -0.000 -0.000) 0.000 1.342 ( 0.000 -0.000 -0.000) 0.000 1.395 ( 0.000 -0.000 0.000) 0.000 1.404 ( 0.000 -0.000 0.000) 0.000 1.427 ( 0.000 -0.000 -0.000) 0.000 1.442 ( 0.000 0.000 -0.000) 0.000 1.453 ( 0.000 -0.000 -0.000) 0.000 1.513 ( 0.000 -0.000 -0.000) 0.000 1.561 ( 0.000 -0.000 -0.000) 0.000 1.582 ( 0.000 -0.000 0.000) 0.000 1.618 ( 0.000 -0.000 0.000) 0.000 1.621 ( 0.000 -0.000 -0.000) 0.000 1.666 ( -0.000 -0.000 0.000) 0.000 1.744 ( 0.000 -0.000 0.000) 0.000 1.762 ( 0.000 -0.000 0.000) 0.000 1.807 ( -0.000 -0.000 0.000) 0.000 1.815 ( -0.000 -0.000 0.000) 0.000 1.823 ( 0.000 -0.000 0.000) 0.000 1.890 ( 0.000 -0.000 -0.000) 0.000 2.036 ( -0.000 -0.000 -0.000) 0.000 2.042 ( 0.000 -0.000 0.000) 0.000 2.075 ( 0.000 -0.000 0.000) 0.000 2.100 ( -0.000 -0.000 0.000) 0.000 2.151 ( -0.000 -0.000 0.000) 0.000 2.179 ( 0.000 -0.000 0.000) 0.000 2.283 ( 0.000 -0.000 -0.000) 0.000 2.324 ( 0.000 -0.000 0.000) 0.000 2.371 ( 0.000 -0.000 0.000) 0.000 2.430 ( -0.000 -0.000 -0.000) 0.000 2.432 ( 0.000 -0.000 0.000) 0.000 2.586 ( 0.000 -0.000 -0.000) 0.000 2.861 ( 0.000 -0.000 -0.000) 0.000 2.882 ( 0.000 -0.000 -0.000) 0.000 2.918 ( 0.000 -0.000 0.000) 0.000 2.935 ( 0.000 -0.000 0.000) 0.000 3.169 ( 0.000 -0.000 0.000) 0.000 3.184 ( 0.000 -0.000 -0.000) 0.000 3.254 ( 0.000 -0.000 0.000) 0.000 3.438 ( 0.000 -0.000 -0.000) 0.000 3.463 ( 0.000 -0.000 0.000) 0.000 3.484 ( 0.000 -0.000 -0.000) 0.000 3.950 ( 0.000 -0.000 -0.000) 0.000 4.089 ( 0.000 -0.000 -0.000) 0.000 4.288 ( 0.000 -0.000 -0.000) 0.000 4.302 ( -0.000 -0.000 -0.000) 0.000 4.329 ( 0.000 -0.000 0.000) 0.000 4.347 ( 0.000 -0.000 0.000) 0.000 5.275 ( 0.000 -0.000 -0.000) 0.000 5.329 ( 0.000 -0.000 0.000) 0.000 5.370 ( 0.000 -0.000 -0.000) 0.000 5.405 ( 0.000 -0.000 0.000) 0.000 5.789 ( 0.000 -0.000 0.000) 0.000 5.791 ( 0.000 -0.000 -0.000) 0.000 5.848 ( -0.000 0.000 -0.000) 0.000 5.848 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/42) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.167 ( 7.816 0.000 1.773) 8.014 0.193 ( 9.003 0.000 1.312) 9.098 0.313 ( 13.318 0.000 -1.514) 13.404 0.406 ( 2.474 0.000 6.653) 7.098 0.514 ( 9.561 0.000 -5.871) 11.219 0.544 ( 3.814 0.000 -1.324) 4.037 0.569 ( 2.092 0.000 1.950) 2.860 0.691 ( -2.119 -0.000 4.447) 4.926 0.727 ( 1.060 0.000 -7.921) 7.991 0.770 ( 3.090 0.000 -1.730) 3.541 0.775 ( 1.331 0.000 2.426) 2.767 0.792 ( 3.848 0.000 1.370) 4.084 0.857 ( 1.954 0.000 -1.259) 2.325 0.873 ( -1.823 -0.000 1.246) 2.209 0.945 ( -1.648 -0.000 2.631) 3.105 0.948 ( 0.348 0.000 -2.257) 2.284 0.988 ( -0.023 -0.000 1.365) 1.365 1.013 ( 0.222 0.000 -0.463) 0.514 1.016 ( 1.095 0.000 0.573) 1.237 1.037 ( 1.479 0.000 -0.216) 1.495 1.052 ( 0.266 0.000 0.747) 0.793 1.093 ( -1.269 -0.000 -3.601) 3.818 1.096 ( 3.472 0.000 -0.837) 3.572 1.097 ( -1.448 -0.000 -0.255) 1.470 1.170 ( -0.926 -0.000 0.118) 0.933 1.179 ( -0.347 -0.000 -0.096) 0.360 1.200 ( 2.112 0.000 1.795) 2.772 1.243 ( 0.898 0.000 -0.811) 1.210 1.276 ( 0.946 0.000 0.819) 1.251 1.277 ( 0.224 0.000 -0.533) 0.578 1.347 ( 1.991 0.000 2.040) 2.851 1.359 ( 0.446 0.000 -0.844) 0.954 1.399 ( 1.495 0.000 -0.159) 1.503 1.405 ( 1.759 0.000 2.526) 3.078 1.412 ( 2.297 0.000 0.162) 2.302 1.452 ( -1.912 -0.000 -3.044) 3.595 1.490 ( -0.043 -0.000 -0.162) 0.167 1.535 ( 1.052 0.000 0.676) 1.251 1.537 ( 0.543 0.000 1.457) 1.555 1.575 ( 1.522 0.000 0.536) 1.614 1.584 ( 0.208 0.000 -1.572) 1.586 1.599 ( 1.824 0.000 -3.921) 4.324 1.664 ( -0.347 -0.000 -0.661) 0.746 1.672 ( 0.372 0.000 0.933) 1.004 1.735 ( 0.202 0.000 0.092) 0.222 1.736 ( 0.461 0.000 0.134) 0.480 1.785 ( 0.191 0.000 0.510) 0.545 1.799 ( -0.288 -0.000 -0.541) 0.613 2.044 ( -0.950 -0.000 -0.288) 0.993 2.068 ( -0.003 -0.000 1.169) 1.169 2.138 ( -0.489 -0.000 1.492) 1.570 2.151 ( -1.046 -0.000 -0.313) 1.091 2.190 ( -0.939 -0.000 -0.477) 1.053 2.218 ( -0.575 -0.000 -0.907) 1.074 2.359 ( -0.491 -0.000 -0.335) 0.595 2.367 ( 0.696 0.000 0.445) 0.826 2.505 ( -1.382 -0.000 0.208) 1.397 2.509 ( -1.917 -0.000 -0.414) 1.961 2.617 ( -3.594 -0.000 0.144) 3.597 2.629 ( -3.468 -0.000 -0.142) 3.471 2.805 ( 0.237 0.000 0.388) 0.454 2.814 ( -0.672 -0.000 -0.418) 0.791 2.944 ( -0.610 -0.000 0.632) 0.878 2.959 ( -0.311 -0.000 0.359) 0.475 3.157 ( 1.278 0.000 0.102) 1.282 3.179 ( 0.763 0.000 -0.868) 1.155 3.273 ( 3.316 0.000 0.105) 3.318 3.290 ( 3.065 0.000 -0.080) 3.066 3.452 ( -0.223 -0.000 -0.076) 0.235 3.457 ( -0.055 -0.000 0.042) 0.069 3.965 ( -0.419 -0.000 0.878) 0.973 3.994 ( -0.968 -0.000 -1.125) 1.484 4.261 ( 0.048 0.000 1.911) 1.912 4.318 ( -0.676 -0.000 -2.596) 2.682 4.409 ( -1.321 -0.000 1.812) 2.243 4.436 ( -1.791 -0.000 -0.887) 1.998 5.328 ( 0.043 0.000 -0.163) 0.168 5.341 ( 0.332 0.000 -0.088) 0.344 5.401 ( -1.928 -0.000 0.082) 1.930 5.403 ( -1.902 -0.000 -0.025) 1.902 5.799 ( 0.149 0.000 -0.012) 0.149 5.801 ( 0.132 0.000 0.039) 0.138 5.815 ( 0.095 0.000 -0.537) 0.545 5.819 ( 0.073 0.000 0.155) 0.171 ======================= Grid point 11 (7/42) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 7.925 -2.397 -1.814) 8.476 0.305 ( 5.279 -6.546 0.739) 8.442 0.445 ( 3.078 -0.605 6.088) 6.849 0.495 ( 5.535 -4.085 -3.624) 7.775 0.523 ( 4.325 -1.500 -0.799) 4.648 0.582 ( 1.578 0.015 1.452) 2.144 0.633 ( 4.267 -1.467 -0.899) 4.600 0.728 ( -0.102 -3.349 1.626) 3.724 0.760 ( 0.558 -4.004 -3.407) 5.287 0.798 ( 2.333 -0.769 -1.049) 2.671 0.810 ( 2.090 0.053 0.210) 2.101 0.842 ( 2.176 -1.864 0.880) 2.997 0.856 ( -1.717 0.090 2.006) 2.641 0.905 ( 3.788 -1.782 -0.650) 4.237 0.923 ( -0.119 1.094 1.227) 1.648 0.953 ( 0.262 1.770 -1.089) 2.095 0.980 ( 0.586 1.611 -0.085) 1.716 0.991 ( 1.395 1.399 -1.163) 2.292 1.014 ( 0.714 -0.518 1.157) 1.455 1.044 ( 0.073 0.635 0.480) 0.799 1.068 ( 0.892 -0.752 -1.043) 1.565 1.079 ( -0.351 -0.545 -2.820) 2.894 1.087 ( 0.514 0.067 1.353) 1.449 1.105 ( 1.753 2.252 0.065) 2.855 1.173 ( 0.330 -0.346 -0.056) 0.481 1.191 ( 0.646 -1.696 0.426) 1.864 1.224 ( 1.316 0.231 0.972) 1.653 1.251 ( -0.264 -0.806 -0.717) 1.111 1.282 ( 2.425 0.001 0.555) 2.487 1.291 ( -0.238 -0.368 0.169) 0.470 1.359 ( 1.144 0.027 0.100) 1.149 1.383 ( 1.349 0.006 0.118) 1.354 1.405 ( 0.307 1.382 -0.530) 1.512 1.413 ( 1.900 0.697 0.209) 2.035 1.432 ( 2.380 0.011 -0.708) 2.483 1.453 ( 1.754 -1.757 0.112) 2.485 1.495 ( 0.742 0.164 0.651) 1.001 1.526 ( 0.770 1.156 1.880) 2.338 1.547 ( 1.847 -0.091 0.025) 1.850 1.582 ( 0.305 0.598 -0.758) 1.013 1.591 ( 1.768 -0.363 -0.300) 1.830 1.607 ( 1.953 0.102 -1.356) 2.379 1.671 ( -0.249 -1.695 -0.496) 1.783 1.706 ( 0.261 -2.557 0.159) 2.575 1.732 ( 0.166 0.263 -0.016) 0.311 1.740 ( 0.341 -0.128 0.007) 0.364 1.794 ( 0.165 -0.589 0.363) 0.711 1.803 ( -0.099 -0.944 -0.255) 0.983 2.034 ( -1.092 -0.027 -0.506) 1.204 2.068 ( 0.188 0.073 -0.050) 0.208 2.122 ( -1.117 1.026 0.922) 1.775 2.150 ( -1.008 -0.648 0.982) 1.549 2.174 ( -1.511 0.626 -0.285) 1.660 2.207 ( -0.560 0.450 -0.850) 1.113 2.342 ( -0.682 1.022 -0.214) 1.247 2.375 ( 0.143 0.174 0.160) 0.277 2.474 ( -2.047 1.230 -0.137) 2.392 2.486 ( -1.936 0.721 -0.093) 2.068 2.547 ( -5.062 2.561 0.186) 5.677 2.606 ( -4.123 -0.843 -0.065) 4.209 2.812 ( -0.137 -0.827 -0.126) 0.848 2.821 ( 0.004 -1.207 0.162) 1.218 2.931 ( -0.319 0.761 0.103) 0.831 2.954 ( -0.456 0.265 0.254) 0.585 3.169 ( 1.409 0.212 0.190) 1.438 3.181 ( 1.079 0.341 -0.372) 1.191 3.280 ( 3.088 1.696 0.049) 3.523 3.359 ( 3.994 -2.461 -0.032) 4.691 3.456 ( -0.480 -0.542 -0.169) 0.744 3.466 ( -0.572 -0.900 -0.108) 1.072 3.958 ( -1.331 0.076 0.334) 1.375 4.005 ( -0.486 -2.197 -0.475) 2.300 4.272 ( -0.484 -0.808 1.999) 2.210 4.302 ( -0.905 0.128 -2.299) 2.474 4.387 ( -1.423 1.453 0.745) 2.166 4.409 ( -1.663 0.803 -0.299) 1.871 5.324 ( -0.863 0.400 -0.141) 0.961 5.339 ( -0.413 0.467 0.097) 0.631 5.371 ( -1.216 0.399 -0.024) 1.280 5.396 ( -2.039 -0.752 0.022) 2.173 5.805 ( -0.012 0.004 0.079) 0.080 5.807 ( 0.019 -0.425 -0.078) 0.432 5.817 ( -0.019 -0.277 -0.061) 0.284 5.819 ( -0.024 -0.305 -0.100) 0.321 ======================= Grid point 12 (8/42) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 4.839 -4.264 -2.220) 6.821 0.447 ( 3.802 -4.630 0.646) 6.025 0.509 ( 4.880 -1.406 3.090) 5.945 0.532 ( 0.846 -2.299 -0.995) 2.644 0.595 ( 1.641 -2.147 -1.598) 3.140 0.652 ( 0.529 -3.770 1.018) 3.941 0.697 ( 2.537 -2.375 0.512) 3.513 0.769 ( 1.243 -1.391 -1.396) 2.330 0.795 ( -1.221 1.736 1.656) 2.692 0.801 ( 0.996 2.140 0.325) 2.383 0.828 ( 0.308 -1.041 0.100) 1.090 0.842 ( -0.306 1.299 0.035) 1.336 0.859 ( 1.765 2.091 1.037) 2.926 0.899 ( 0.335 1.181 -0.375) 1.284 0.930 ( 0.113 0.989 -3.223) 3.373 0.932 ( -0.117 -0.861 -0.548) 1.027 0.964 ( 1.641 -0.225 0.001) 1.657 1.003 ( -0.163 -0.232 0.013) 0.284 1.027 ( -0.383 1.751 0.804) 1.964 1.049 ( 1.078 -0.365 0.507) 1.246 1.060 ( 0.756 -0.222 -0.182) 0.808 1.075 ( 0.493 0.374 0.428) 0.752 1.092 ( 0.357 -1.342 -0.270) 1.415 1.135 ( 2.817 -1.120 -0.285) 3.045 1.176 ( -0.180 0.923 -0.035) 0.941 1.201 ( 0.808 2.519 0.846) 2.777 1.243 ( 1.933 -1.117 1.117) 2.496 1.258 ( 0.105 -0.025 -0.954) 0.960 1.283 ( 1.654 1.564 0.119) 2.280 1.321 ( 1.023 -1.691 0.627) 2.074 1.351 ( -0.473 -0.121 -1.849) 1.912 1.391 ( 1.627 -0.219 0.648) 1.765 1.405 ( 0.128 -0.024 -0.114) 0.173 1.426 ( 1.535 0.228 0.526) 1.639 1.440 ( 1.598 1.027 0.130) 1.904 1.477 ( 0.163 0.963 -0.372) 1.045 1.510 ( -0.672 -0.657 0.393) 1.018 1.551 ( 3.330 -2.032 -1.698) 4.255 1.564 ( 0.866 0.401 -0.140) 0.964 1.582 ( 1.926 -0.955 1.616) 2.689 1.618 ( 1.644 -0.473 -0.354) 1.747 1.624 ( 1.868 -0.106 0.053) 1.871 1.713 ( 0.299 -2.294 -0.111) 2.316 1.735 ( 0.529 -0.527 0.391) 0.843 1.738 ( 0.592 -1.572 -0.194) 1.691 1.769 ( 0.473 -2.596 -0.244) 2.650 1.812 ( 0.264 -1.155 0.393) 1.249 1.826 ( 0.274 -1.722 0.030) 1.744 2.025 ( -0.476 -0.087 -0.814) 0.947 2.071 ( 0.181 -0.258 -0.289) 0.427 2.094 ( -0.725 1.539 1.365) 2.181 2.135 ( -2.258 0.645 -1.623) 2.854 2.162 ( -0.086 -0.091 1.511) 1.517 2.187 ( -0.602 1.105 -0.090) 1.261 2.315 ( -0.586 1.299 -0.336) 1.464 2.353 ( -1.388 1.503 -0.098) 2.048 2.436 ( -3.394 1.686 0.296) 3.802 2.448 ( -1.061 1.291 -0.208) 1.684 2.461 ( -2.656 1.823 0.025) 3.222 2.577 ( -4.329 -0.653 0.000) 4.378 2.832 ( 0.080 -1.463 -0.107) 1.469 2.846 ( 0.006 -1.631 0.177) 1.641 2.920 ( -0.070 0.332 -0.033) 0.341 2.944 ( -0.380 0.474 0.036) 0.608 3.177 ( 1.185 0.380 0.147) 1.253 3.186 ( 0.938 0.213 -0.164) 0.976 3.281 ( 2.977 1.568 0.016) 3.365 3.418 ( 1.601 -1.057 -0.039) 1.919 3.464 ( -0.132 -0.701 -0.278) 0.765 3.472 ( 0.287 -0.399 0.244) 0.549 3.946 ( -1.201 -0.216 0.042) 1.221 4.042 ( -0.439 -2.531 -0.065) 2.570 4.275 ( -1.153 -0.417 -0.166) 1.237 4.303 ( -0.510 -1.190 0.599) 1.426 4.345 ( -0.709 2.093 -0.639) 2.300 4.378 ( -1.419 1.186 0.243) 1.865 5.292 ( -2.143 0.909 -0.008) 2.327 5.331 ( -0.010 0.151 0.006) 0.152 5.367 ( 0.007 -0.130 -0.009) 0.131 5.390 ( -1.899 -0.815 0.006) 2.066 5.800 ( -0.010 0.496 0.025) 0.496 5.803 ( -0.072 0.543 -0.029) 0.549 5.829 ( 0.037 -0.921 0.096) 0.927 5.830 ( -0.101 -0.908 -0.128) 0.922 ======================= Grid point 13 (9/42) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 3.152 -1.707 -0.312) 3.598 0.542 ( 1.838 -3.286 1.722) 4.140 0.560 ( 1.652 -2.027 -0.750) 2.720 0.594 ( 1.683 -2.487 -1.548) 3.378 0.658 ( 2.503 -1.585 -1.887) 3.513 0.690 ( 0.378 1.376 0.723) 1.600 0.728 ( 0.218 0.283 1.454) 1.497 0.746 ( 0.025 1.318 0.673) 1.480 0.760 ( 1.479 2.154 0.824) 2.739 0.777 ( -0.068 1.740 -1.053) 2.035 0.816 ( -0.000 -2.406 0.405) 2.440 0.827 ( 0.018 2.077 -1.235) 2.417 0.860 ( 1.935 1.601 1.949) 3.179 0.898 ( 1.511 0.193 0.619) 1.644 0.909 ( -0.060 0.980 -2.791) 2.959 0.937 ( -1.711 1.276 1.154) 2.426 0.952 ( 0.176 -0.204 -0.531) 0.596 1.002 ( 0.082 0.729 0.186) 0.757 1.015 ( -0.282 -0.267 0.381) 0.544 1.043 ( -0.645 0.589 -0.383) 0.954 1.066 ( 0.689 0.872 -0.815) 1.378 1.078 ( 0.143 0.646 0.206) 0.693 1.128 ( 1.838 -0.339 1.138) 2.188 1.133 ( 1.195 2.020 -0.369) 2.376 1.157 ( -0.629 0.547 1.023) 1.320 1.209 ( 2.623 -0.662 -0.146) 2.709 1.253 ( 0.284 0.040 1.421) 1.450 1.269 ( -0.992 -0.624 -1.940) 2.266 1.283 ( 2.362 -0.160 -0.684) 2.464 1.331 ( -0.191 0.356 0.008) 0.404 1.363 ( 0.024 0.191 0.232) 0.302 1.387 ( -1.274 0.598 0.010) 1.408 1.416 ( 1.095 0.091 -0.168) 1.112 1.429 ( 1.435 -0.351 0.455) 1.546 1.446 ( -0.706 1.066 -0.816) 1.517 1.457 ( 0.901 0.267 0.769) 1.215 1.501 ( -2.595 -0.524 -0.398) 2.677 1.549 ( -1.886 0.714 -0.076) 2.018 1.586 ( 1.658 -0.175 -0.179) 1.677 1.617 ( 0.417 -0.341 0.331) 0.632 1.625 ( 0.472 0.321 -0.118) 0.583 1.673 ( 2.533 -0.972 0.434) 2.748 1.729 ( -0.515 -1.173 -0.872) 1.550 1.757 ( 0.346 -1.101 0.795) 1.402 1.787 ( 0.704 -1.869 -0.012) 1.997 1.808 ( 0.738 -1.341 0.370) 1.575 1.827 ( 0.185 -0.170 -0.072) 0.261 1.862 ( -0.445 -2.351 -0.075) 2.394 2.022 ( -0.613 -0.133 -1.408) 1.541 2.069 ( 0.515 1.220 1.922) 2.334 2.081 ( 0.564 0.285 0.118) 0.643 2.102 ( -0.994 0.463 -0.926) 1.435 2.153 ( -0.268 0.492 -0.047) 0.562 2.179 ( 0.301 -0.009 0.401) 0.502 2.292 ( 0.199 0.766 -0.687) 1.048 2.325 ( -0.352 0.366 0.407) 0.651 2.371 ( -1.729 0.997 0.010) 1.996 2.426 ( -1.249 0.473 -0.507) 1.429 2.435 ( -0.404 0.466 0.435) 0.755 2.553 ( -3.856 -1.458 0.001) 4.122 2.854 ( 0.165 -0.951 -0.102) 0.971 2.871 ( -0.001 -1.231 0.143) 1.240 2.918 ( 0.040 -0.054 0.081) 0.106 2.934 ( -0.282 0.188 -0.134) 0.364 3.179 ( 0.722 0.548 0.064) 0.909 3.189 ( 0.458 0.336 -0.054) 0.570 3.284 ( 2.989 1.595 0.006) 3.388 3.433 ( -0.196 -0.377 -0.044) 0.427 3.465 ( -0.143 0.044 -0.060) 0.161 3.484 ( 0.016 0.047 0.132) 0.141 3.948 ( 0.500 -0.530 0.002) 0.729 4.071 ( -1.035 -1.601 -0.021) 1.907 4.279 ( -0.309 -0.963 0.292) 1.053 4.308 ( -0.794 0.517 -1.074) 1.432 4.322 ( -0.007 -0.442 0.974) 1.069 4.346 ( -1.132 0.974 -0.169) 1.502 5.272 ( -0.288 -0.174 0.024) 0.338 5.330 ( 0.054 0.029 -0.020) 0.064 5.369 ( -0.118 -0.049 -0.006) 0.128 5.388 ( -1.599 -0.960 0.002) 1.865 5.792 ( 0.004 0.364 0.019) 0.364 5.794 ( -0.043 0.387 -0.022) 0.390 5.843 ( -0.028 -0.594 -0.083) 0.601 5.843 ( 0.056 -0.644 0.085) 0.652 ======================= Grid point 14 (10/42) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 3.347 1.187 -1.922) 4.038 0.567 ( -0.892 1.523 0.906) 1.983 0.606 ( 1.278 3.854 0.245) 4.067 0.630 ( 0.782 -1.270 -0.835) 1.709 0.634 ( 1.082 0.035 -0.710) 1.295 0.657 ( 0.119 1.935 2.120) 2.873 0.713 ( -0.169 -0.147 0.343) 0.410 0.735 ( -0.132 1.562 -0.269) 1.591 0.762 ( 2.127 0.831 -0.958) 2.476 0.804 ( 1.453 -0.652 -1.363) 2.096 0.825 ( 1.435 -1.413 0.656) 2.118 0.830 ( 1.044 0.454 0.399) 1.206 0.858 ( 0.460 2.179 -0.189) 2.236 0.871 ( -0.518 0.042 0.823) 0.973 0.903 ( 0.214 0.095 1.161) 1.184 0.925 ( -0.775 -0.874 -0.309) 1.208 0.960 ( -0.568 0.955 0.481) 1.211 0.977 ( 0.568 0.850 -1.657) 1.947 1.007 ( -1.817 -0.280 0.230) 1.853 1.038 ( -0.483 -0.886 -0.221) 1.033 1.062 ( 1.080 -0.700 0.759) 1.494 1.086 ( 1.439 -0.488 -0.455) 1.586 1.111 ( -0.233 1.114 1.220) 1.669 1.136 ( 1.609 2.114 1.435) 3.019 1.145 ( -0.639 0.657 1.018) 1.369 1.212 ( 0.312 1.881 -2.178) 2.895 1.244 ( -1.086 2.091 -1.381) 2.731 1.254 ( 0.450 0.712 -0.135) 0.853 1.311 ( 0.121 -0.344 -0.532) 0.645 1.317 ( -0.061 0.035 0.108) 0.129 1.343 ( -0.562 1.092 0.202) 1.245 1.381 ( -1.025 0.106 -0.097) 1.035 1.402 ( -0.694 0.486 -0.366) 0.923 1.432 ( 0.520 -0.281 0.152) 0.610 1.446 ( -0.983 1.312 0.347) 1.676 1.459 ( 0.666 -0.267 0.101) 0.725 1.470 ( -6.821 -0.567 -0.312) 6.851 1.510 ( -0.328 0.891 0.653) 1.153 1.596 ( 0.782 0.489 0.457) 1.029 1.613 ( -0.129 0.731 -0.582) 0.943 1.620 ( -0.063 0.787 0.554) 0.964 1.666 ( -0.430 2.562 0.111) 2.600 1.736 ( -0.701 -0.248 -0.520) 0.907 1.756 ( -0.521 1.505 0.202) 1.606 1.809 ( 0.058 -0.134 -0.094) 0.173 1.820 ( 0.639 1.135 0.118) 1.308 1.826 ( 0.391 -0.056 0.145) 0.421 1.878 ( -1.200 0.006 -0.047) 1.201 2.021 ( -0.247 -1.114 -1.048) 1.549 2.053 ( -0.289 0.901 0.101) 0.951 2.079 ( 1.130 0.153 0.733) 1.356 2.106 ( -0.159 -0.730 0.465) 0.880 2.162 ( 0.716 -1.085 0.048) 1.301 2.183 ( 0.435 -0.215 -0.098) 0.495 2.292 ( 0.975 -0.104 -0.676) 1.191 2.329 ( 0.564 -0.586 0.469) 0.939 2.408 ( 3.302 -3.573 -0.045) 4.865 2.416 ( -0.801 -0.718 -0.587) 1.225 2.430 ( -0.416 -0.668 0.481) 0.923 2.557 ( -2.872 -2.873 0.017) 4.063 2.862 ( 0.141 0.179 0.040) 0.231 2.882 ( -0.026 0.076 -0.042) 0.091 2.918 ( -0.005 0.124 0.010) 0.125 2.934 ( -0.124 -0.372 -0.018) 0.392 3.172 ( 0.163 0.769 -0.030) 0.787 3.183 ( -0.058 0.567 0.019) 0.570 3.285 ( 3.050 1.709 -0.019) 3.496 3.423 ( -1.962 0.983 0.045) 2.194 3.467 ( 0.173 -0.385 -0.064) 0.427 3.474 ( -0.561 0.133 0.122) 0.589 3.973 ( 2.272 -0.717 -0.042) 2.383 4.073 ( -1.673 -0.246 0.039) 1.692 4.295 ( 0.585 -0.554 0.266) 0.848 4.300 ( -0.091 -0.105 -0.334) 0.362 4.328 ( -0.193 -0.105 0.105) 0.243 4.337 ( -0.829 -1.519 -0.031) 1.731 5.292 ( 1.645 -1.248 0.043) 2.065 5.331 ( 0.147 -0.011 -0.043) 0.154 5.367 ( -0.222 -0.015 -0.001) 0.222 5.391 ( -1.325 -1.082 0.001) 1.711 5.789 ( 0.028 -0.016 0.011) 0.034 5.791 ( -0.010 -0.041 -0.018) 0.046 5.847 ( -0.012 0.013 -0.086) 0.088 5.851 ( 0.169 -0.158 0.111) 0.257 ======================= Grid point 15 (11/42) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( -0.705 7.662 1.895) 7.924 0.508 ( 2.984 4.748 -1.491) 5.803 0.526 ( 1.469 4.320 -2.136) 5.038 0.600 ( 0.751 4.172 1.327) 4.442 0.628 ( -0.323 2.862 -1.104) 3.085 0.660 ( -0.641 3.740 1.382) 4.038 0.682 ( -0.508 -1.139 0.256) 1.273 0.755 ( 0.131 -3.169 -0.062) 3.172 0.784 ( -0.654 5.049 -0.833) 5.159 0.792 ( 1.305 2.318 0.852) 2.793 0.811 ( 0.425 -2.549 0.028) 2.585 0.828 ( 0.262 -0.313 -1.687) 1.736 0.857 ( 1.661 0.588 -0.498) 1.832 0.879 ( 0.031 -0.351 -0.062) 0.358 0.889 ( -2.132 0.254 1.279) 2.499 0.929 ( -1.838 0.127 -0.966) 2.080 0.950 ( 0.663 0.144 1.816) 1.938 0.969 ( -0.447 0.451 -0.508) 0.813 1.018 ( -0.158 -0.621 0.632) 0.900 1.043 ( -1.291 -1.126 -1.871) 2.537 1.077 ( 0.317 0.872 0.935) 1.317 1.090 ( 0.257 2.680 0.946) 2.854 1.102 ( 1.264 0.490 0.397) 1.412 1.133 ( 0.096 -3.010 0.994) 3.171 1.145 ( 0.163 0.233 1.544) 1.570 1.157 ( -1.058 2.832 -0.197) 3.030 1.204 ( 0.820 -0.716 -2.574) 2.795 1.238 ( -0.845 1.290 -0.294) 1.569 1.301 ( 0.008 0.245 -0.467) 0.527 1.320 ( 0.213 0.686 0.309) 0.782 1.321 ( -4.906 2.071 -0.837) 5.391 1.328 ( -2.046 -0.305 -0.188) 2.078 1.380 ( 0.524 0.835 -0.299) 1.030 1.412 ( -0.807 0.947 0.489) 1.337 1.444 ( 1.258 -0.827 0.504) 1.588 1.461 ( -0.858 -0.386 -0.258) 0.975 1.464 ( -0.185 -0.109 0.031) 0.217 1.500 ( -1.200 0.365 0.199) 1.270 1.583 ( -0.407 2.694 -0.030) 2.725 1.587 ( -0.676 1.798 -0.007) 1.921 1.596 ( 0.330 1.164 0.370) 1.265 1.611 ( -0.385 2.523 0.047) 2.552 1.722 ( -0.274 1.306 0.068) 1.337 1.729 ( -0.567 0.277 -0.165) 0.652 1.785 ( 0.583 2.435 -0.136) 2.507 1.795 ( 0.080 2.253 -0.201) 2.263 1.834 ( -0.145 0.489 -0.055) 0.513 1.845 ( -0.351 1.681 0.616) 1.824 2.037 ( -0.053 -0.771 -0.839) 1.141 2.047 ( -0.102 -0.134 0.389) 0.424 2.101 ( 0.995 -1.299 0.457) 1.699 2.125 ( -0.296 -1.957 -0.442) 2.028 2.185 ( 0.475 -0.756 0.166) 0.908 2.200 ( 0.697 -0.922 0.356) 1.210 2.310 ( 0.928 -1.018 -0.349) 1.421 2.343 ( -0.523 -0.686 0.072) 0.866 2.438 ( 0.583 -2.228 0.014) 2.303 2.450 ( -0.223 -1.941 0.105) 1.957 2.519 ( 4.111 -4.368 -0.160) 6.001 2.589 ( -2.097 -3.491 0.076) 4.073 2.851 ( -0.009 1.120 0.055) 1.122 2.869 ( -0.001 1.345 -0.073) 1.347 2.917 ( -0.029 -0.037 -0.006) 0.047 2.941 ( -0.008 -0.533 0.001) 0.533 3.158 ( -0.160 0.757 -0.073) 0.777 3.171 ( -0.287 0.645 0.048) 0.707 3.284 ( 2.946 1.770 -0.069) 3.438 3.363 ( -3.783 2.354 0.102) 4.457 3.471 ( -0.011 -0.117 -0.090) 0.148 3.488 ( 0.663 -1.223 0.251) 1.414 4.001 ( 2.086 0.198 -0.160) 2.101 4.053 ( -1.432 0.608 0.188) 1.567 4.296 ( -0.058 0.542 -0.317) 0.630 4.306 ( 0.180 -0.244 0.275) 0.409 4.348 ( 1.010 -1.982 -0.036) 2.224 4.365 ( -0.606 -2.340 0.065) 2.419 5.327 ( 0.926 -0.579 0.119) 1.099 5.334 ( 0.348 -0.158 -0.122) 0.401 5.372 ( 0.885 -0.727 0.010) 1.146 5.398 ( -1.221 -1.124 -0.005) 1.660 5.793 ( 0.031 -0.377 0.008) 0.379 5.795 ( -0.003 -0.449 -0.020) 0.450 5.841 ( -0.024 0.694 -0.080) 0.699 5.853 ( 0.288 0.191 0.163) 0.383 ======================= Grid point 16 (12/42) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( -0.000 9.459 -0.000) 9.459 0.386 ( -0.000 9.406 -0.000) 9.406 0.509 ( -0.000 2.414 -0.000) 2.414 0.516 ( -0.000 7.289 -0.000) 7.289 0.534 ( -0.000 3.562 -0.000) 3.562 0.566 ( -0.000 9.970 -0.000) 9.970 0.620 ( -0.000 8.190 -0.000) 8.190 0.705 ( 0.000 -0.408 0.000) 0.408 0.762 ( -0.000 1.611 -0.000) 1.611 0.793 ( -0.000 3.060 -0.000) 3.060 0.818 ( 0.000 -2.195 0.000) 2.195 0.862 ( -0.000 0.136 -0.000) 0.136 0.868 ( -0.000 1.441 -0.000) 1.441 0.870 ( 0.000 -0.372 0.000) 0.372 0.888 ( -0.000 1.208 -0.000) 1.208 0.909 ( 0.000 -3.975 0.000) 3.975 0.939 ( -0.000 1.071 -0.000) 1.071 0.962 ( -0.000 0.286 -0.000) 0.286 1.008 ( 0.000 -1.100 0.000) 1.100 1.031 ( -0.000 1.897 -0.000) 1.897 1.046 ( -0.000 1.773 -0.000) 1.773 1.089 ( 0.000 -0.621 0.000) 0.621 1.100 ( -0.000 1.095 -0.000) 1.095 1.134 ( 0.000 -0.912 0.000) 0.912 1.165 ( 0.000 -1.064 0.000) 1.064 1.175 ( 0.000 -1.002 0.000) 1.002 1.206 ( -0.000 0.767 -0.000) 0.767 1.237 ( 0.000 -0.102 0.000) 0.102 1.296 ( -0.000 1.025 -0.000) 1.025 1.303 ( 0.000 -4.716 0.000) 4.716 1.318 ( -0.000 0.194 -0.000) 0.194 1.324 ( 0.000 -0.267 0.000) 0.267 1.364 ( -0.000 1.296 -0.000) 1.296 1.385 ( -0.000 1.594 -0.000) 1.594 1.443 ( -0.000 1.358 -0.000) 1.358 1.448 ( -0.000 0.790 -0.000) 0.790 1.481 ( -0.000 0.240 -0.000) 0.240 1.496 ( 0.000 -2.752 0.000) 2.752 1.539 ( -0.000 1.452 -0.000) 1.452 1.548 ( -0.000 2.579 -0.000) 2.579 1.557 ( -0.000 2.185 -0.000) 2.185 1.602 ( 0.000 -0.110 0.000) 0.110 1.710 ( 0.000 -0.011 0.000) 0.011 1.719 ( -0.000 1.124 -0.000) 1.124 1.741 ( -0.000 2.386 -0.000) 2.386 1.761 ( -0.000 1.696 -0.000) 1.696 1.812 ( -0.000 0.998 -0.000) 0.998 1.830 ( -0.000 1.142 -0.000) 1.142 2.044 ( 0.000 -0.493 0.000) 0.493 2.054 ( 0.000 -0.519 0.000) 0.519 2.128 ( 0.000 -1.024 0.000) 1.024 2.154 ( 0.000 -1.281 0.000) 1.281 2.202 ( 0.000 -0.944 0.000) 0.944 2.214 ( 0.000 -0.331 0.000) 0.331 2.334 ( 0.000 -1.182 0.000) 1.182 2.354 ( 0.000 -1.180 0.000) 1.180 2.480 ( 0.000 -1.948 0.000) 1.948 2.486 ( 0.000 -2.410 0.000) 2.410 2.605 ( 0.000 -2.917 0.000) 2.917 2.630 ( 0.000 -2.744 0.000) 2.744 2.832 ( -0.000 0.952 -0.000) 0.952 2.841 ( -0.000 1.837 -0.000) 1.837 2.921 ( 0.000 -0.588 0.000) 0.588 2.951 ( 0.000 -0.586 0.000) 0.586 3.147 ( -0.000 0.396 -0.000) 0.396 3.159 ( -0.000 0.476 -0.000) 0.476 3.275 ( -0.000 1.763 -0.000) 1.763 3.298 ( -0.000 2.082 -0.000) 2.082 3.469 ( -0.000 0.320 -0.000) 0.320 3.517 ( 0.000 -1.556 0.000) 1.556 3.997 ( -0.000 1.265 -0.000) 1.265 4.033 ( -0.000 1.006 -0.000) 1.006 4.280 ( -0.000 1.114 -0.000) 1.114 4.316 ( 0.000 -0.645 0.000) 0.645 4.388 ( 0.000 -1.683 0.000) 1.683 4.404 ( 0.000 -2.727 0.000) 2.727 5.332 ( -0.000 0.062 -0.000) 0.062 5.335 ( -0.000 0.156 -0.000) 0.156 5.402 ( 0.000 -1.027 0.000) 1.027 5.405 ( 0.000 -1.093 0.000) 1.093 5.801 ( 0.000 -0.500 0.000) 0.500 5.804 ( 0.000 -0.616 0.000) 0.616 5.825 ( -0.000 1.112 -0.000) 1.112 5.851 ( -0.000 0.253 -0.000) 0.253 ======================= Grid point 19 (13/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 ( 5.618 0.000 0.277) 5.625 0.356 ( 7.550 0.000 1.776) 7.756 0.473 ( 1.678 0.000 3.118) 3.541 0.479 ( 6.318 0.000 -2.808) 6.914 0.595 ( 2.181 0.000 -3.240) 3.905 0.630 ( 2.668 0.000 -1.807) 3.223 0.636 ( 2.857 0.000 5.715) 6.389 0.677 ( 0.029 0.000 3.152) 3.152 0.713 ( 1.642 0.000 -7.691) 7.864 0.807 ( 0.627 0.000 -0.292) 0.692 0.816 ( 1.659 0.000 0.485) 1.729 0.849 ( -1.485 -0.000 2.924) 3.279 0.897 ( 2.295 0.000 -1.449) 2.714 0.900 ( 2.327 0.000 -0.826) 2.469 0.939 ( 3.199 0.000 1.946) 3.745 0.960 ( 0.807 0.000 -0.978) 1.268 0.998 ( 0.316 0.000 1.197) 1.238 1.011 ( 0.136 0.000 -0.939) 0.949 1.032 ( -2.342 -0.000 -3.235) 3.994 1.050 ( 1.883 0.000 2.103) 2.823 1.058 ( -1.654 -0.000 -0.119) 1.658 1.061 ( 0.009 0.000 1.779) 1.779 1.099 ( 4.357 0.000 -0.684) 4.410 1.170 ( 4.211 0.000 1.059) 4.343 1.172 ( 1.219 0.000 0.361) 1.271 1.189 ( 1.640 0.000 -0.676) 1.773 1.232 ( -1.483 -0.000 -0.936) 1.753 1.246 ( 0.998 0.000 0.976) 1.396 1.283 ( 1.389 0.000 -0.088) 1.392 1.309 ( 1.562 0.000 -0.606) 1.675 1.372 ( 1.699 0.000 -2.033) 2.649 1.404 ( 2.187 0.000 2.476) 3.303 1.417 ( 0.350 0.000 -1.302) 1.348 1.443 ( 3.099 0.000 -0.418) 3.127 1.452 ( 2.511 0.000 0.785) 2.631 1.465 ( 3.143 0.000 -0.314) 3.159 1.516 ( 1.811 0.000 2.526) 3.108 1.543 ( -0.606 -0.000 0.591) 0.846 1.565 ( 2.330 0.000 0.653) 2.420 1.576 ( 0.282 0.000 -2.874) 2.887 1.611 ( 1.707 0.000 0.890) 1.925 1.618 ( 1.276 0.000 -1.259) 1.793 1.664 ( 1.094 0.000 -1.123) 1.567 1.681 ( 0.055 0.000 0.847) 0.849 1.739 ( 0.139 0.000 0.161) 0.213 1.742 ( -0.081 -0.000 0.082) 0.116 1.791 ( -0.217 -0.000 -0.414) 0.467 1.794 ( 0.503 0.000 0.715) 0.874 2.023 ( -0.791 -0.000 -0.376) 0.876 2.067 ( -0.283 -0.000 -0.641) 0.701 2.116 ( -2.325 -0.000 -0.657) 2.416 2.138 ( -0.788 -0.000 1.489) 1.685 2.167 ( -1.055 -0.000 1.309) 1.681 2.203 ( -0.533 -0.000 -1.077) 1.202 2.342 ( -1.148 -0.000 0.048) 1.149 2.376 ( -0.315 -0.000 -0.319) 0.448 2.461 ( -2.638 -0.000 -0.033) 2.638 2.473 ( -1.888 -0.000 0.036) 1.889 2.532 ( -4.978 -0.000 0.509) 5.004 2.538 ( -5.479 -0.000 -0.470) 5.499 2.805 ( -0.074 -0.000 -0.040) 0.084 2.808 ( -0.091 -0.000 0.058) 0.108 2.936 ( -0.370 -0.000 0.184) 0.413 2.951 ( -0.497 -0.000 0.032) 0.498 3.185 ( 1.348 0.000 0.232) 1.367 3.193 ( 0.961 0.000 -0.338) 1.018 3.346 ( 3.941 0.000 -0.261) 3.950 3.363 ( 4.189 0.000 0.267) 4.198 3.447 ( -0.253 -0.000 -0.087) 0.267 3.457 ( 0.091 0.000 0.075) 0.118 3.956 ( -1.106 -0.000 0.989) 1.484 3.967 ( -1.103 -0.000 -1.098) 1.556 4.260 ( -1.502 -0.000 2.211) 2.673 4.286 ( -1.291 -0.000 -2.516) 2.828 4.390 ( -1.294 -0.000 1.381) 1.893 4.400 ( -0.951 -0.000 -0.967) 1.357 5.317 ( -1.658 -0.000 -0.053) 1.659 5.335 ( -1.952 -0.000 0.038) 1.953 5.364 ( -0.863 -0.000 -0.022) 0.863 5.367 ( -1.126 -0.000 0.026) 1.127 5.803 ( 0.235 0.000 -0.036) 0.238 5.804 ( 0.191 0.000 0.069) 0.203 5.815 ( -0.001 -0.000 -0.215) 0.215 5.820 ( -0.094 -0.000 0.183) 0.205 ======================= Grid point 20 (14/42) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 3.369 -4.721 -0.557) 5.826 0.423 ( 7.142 -0.302 -0.916) 7.207 0.500 ( 0.818 -1.377 2.093) 2.635 0.568 ( 0.517 -2.877 2.370) 3.763 0.586 ( 4.916 0.583 -2.007) 5.342 0.615 ( 1.964 0.589 -0.260) 2.067 0.692 ( 1.769 -1.032 -0.873) 2.226 0.735 ( 0.256 -3.585 1.831) 4.033 0.760 ( 1.550 -4.592 -3.137) 5.774 0.816 ( 0.158 0.151 -1.186) 1.205 0.835 ( -1.868 -0.584 3.482) 3.994 0.839 ( 0.094 -0.014 0.024) 0.098 0.888 ( 1.736 0.796 -1.171) 2.240 0.902 ( -0.784 0.228 -0.171) 0.834 0.940 ( -1.174 2.449 -0.246) 2.727 0.956 ( -0.442 2.712 -1.022) 2.932 0.990 ( 0.271 -0.286 -0.829) 0.918 1.028 ( 2.047 0.039 0.793) 2.196 1.034 ( -0.028 -2.084 -0.526) 2.149 1.051 ( 2.240 0.623 0.931) 2.505 1.060 ( -0.039 0.207 2.228) 2.238 1.062 ( 0.571 -1.128 0.420) 1.332 1.132 ( 1.868 2.650 -1.501) 3.572 1.180 ( 4.331 0.847 -0.005) 4.413 1.187 ( 1.458 0.771 1.621) 2.313 1.205 ( -1.951 0.371 -0.899) 2.180 1.234 ( 2.362 -2.031 1.004) 3.273 1.281 ( 1.236 -1.214 0.230) 1.747 1.303 ( 2.842 -0.369 0.027) 2.866 1.319 ( 0.750 -0.399 -1.511) 1.733 1.363 ( 1.132 2.586 -2.088) 3.511 1.410 ( 1.855 1.158 0.115) 2.190 1.419 ( 1.482 0.510 1.571) 2.219 1.462 ( 1.202 1.464 0.504) 1.960 1.472 ( 1.812 0.186 -0.291) 1.845 1.484 ( 1.104 1.757 0.070) 2.076 1.526 ( 1.441 0.751 0.354) 1.663 1.548 ( 1.422 -0.907 -1.481) 2.244 1.575 ( 0.846 0.057 -1.181) 1.454 1.602 ( 3.102 -0.542 1.881) 3.668 1.620 ( 0.680 0.109 -0.485) 0.842 1.641 ( 2.178 -0.492 0.215) 2.243 1.687 ( 1.911 -1.944 0.226) 2.735 1.705 ( -0.483 -1.942 0.336) 2.029 1.735 ( -0.208 -0.180 0.123) 0.301 1.746 ( 0.320 -0.585 0.009) 0.667 1.798 ( 0.240 -0.924 -0.426) 1.046 1.808 ( 0.654 -0.847 0.680) 1.268 2.018 ( -0.273 -0.081 -0.343) 0.446 2.064 ( -0.166 -0.318 -0.563) 0.667 2.095 ( -1.947 -0.252 -0.471) 2.019 2.120 ( -1.966 0.651 -0.129) 2.075 2.166 ( -0.045 0.206 1.830) 1.842 2.194 ( -0.422 0.226 -0.551) 0.730 2.324 ( -1.102 0.748 0.359) 1.380 2.356 ( -2.142 0.841 -0.975) 2.499 2.428 ( -3.306 1.260 0.617) 3.592 2.450 ( -1.974 0.482 -0.239) 2.046 2.463 ( -2.184 1.345 -0.044) 2.565 2.511 ( -5.291 -1.257 0.020) 5.438 2.812 ( 0.126 -0.899 0.116) 0.915 2.819 ( -0.195 -1.312 -0.096) 1.330 2.927 ( -0.174 0.589 0.014) 0.614 2.946 ( -0.370 0.178 0.012) 0.411 3.195 ( 1.055 0.295 0.150) 1.106 3.199 ( 0.900 0.243 -0.154) 0.945 3.350 ( 3.909 2.287 -0.067) 4.529 3.418 ( 1.772 -0.860 0.026) 1.970 3.450 ( -0.086 -0.659 -0.302) 0.730 3.468 ( 0.885 -0.811 0.352) 1.251 3.935 ( -0.886 0.210 0.080) 0.914 3.988 ( -1.203 -2.662 -0.142) 2.924 4.252 ( -1.956 -0.644 0.881) 2.240 4.275 ( -1.214 -0.732 -0.937) 1.699 4.370 ( -0.579 1.323 0.266) 1.469 4.385 ( -0.454 0.974 -0.150) 1.085 5.285 ( -2.329 0.845 0.026) 2.478 5.322 ( -2.029 -0.784 -0.018) 2.175 5.361 ( -0.680 -0.227 -0.006) 0.717 5.365 ( -0.055 -0.201 0.004) 0.208 5.806 ( 0.050 0.199 0.056) 0.213 5.808 ( 0.101 -0.060 -0.069) 0.136 5.816 ( 0.046 -0.474 -0.087) 0.484 5.819 ( -0.063 -0.254 0.108) 0.284 ======================= Grid point 21 (15/42) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 1.528 -2.648 0.089) 3.059 0.507 ( 3.828 -3.024 -1.775) 5.191 0.537 ( 1.024 -2.217 -0.937) 2.615 0.599 ( 2.546 -0.382 4.104) 4.845 0.642 ( 3.154 -2.020 -2.580) 4.548 0.667 ( 0.796 -3.768 0.957) 3.968 0.729 ( 1.082 -1.678 0.151) 2.002 0.769 ( -0.803 1.617 0.694) 1.934 0.782 ( -0.139 -0.484 -0.003) 0.504 0.812 ( -0.095 2.717 -0.379) 2.744 0.832 ( 0.478 1.571 -1.508) 2.230 0.843 ( -0.892 -3.042 1.672) 3.584 0.858 ( -1.020 2.760 -1.505) 3.305 0.890 ( -1.943 0.342 0.145) 1.978 0.915 ( 0.200 -1.272 -1.257) 1.799 0.925 ( -1.179 -0.882 0.085) 1.475 0.985 ( -0.152 0.960 0.136) 0.981 1.018 ( 0.868 2.018 0.327) 2.221 1.041 ( 2.696 2.090 2.284) 4.105 1.063 ( 0.367 0.645 0.439) 0.862 1.090 ( 0.565 0.581 -0.626) 1.023 1.106 ( 0.052 -2.697 0.428) 2.731 1.118 ( 4.726 -0.014 -0.578) 4.761 1.176 ( 0.829 1.225 -0.972) 1.770 1.185 ( -0.851 -0.511 0.439) 1.085 1.200 ( 4.130 1.820 1.091) 4.643 1.259 ( 0.522 0.568 0.277) 0.819 1.294 ( 1.450 1.254 0.005) 1.917 1.313 ( 1.094 1.975 -0.737) 2.375 1.334 ( 0.056 0.167 -1.183) 1.196 1.350 ( 1.528 -1.484 -0.216) 2.141 1.404 ( 0.623 2.038 0.470) 2.182 1.434 ( 1.035 0.803 0.824) 1.547 1.437 ( -0.535 0.842 -0.277) 1.035 1.445 ( -1.660 0.107 -0.248) 1.681 1.473 ( -0.041 1.095 0.738) 1.321 1.496 ( -0.005 2.565 -1.292) 2.872 1.559 ( -0.948 1.491 -0.541) 1.848 1.595 ( 2.507 -1.194 -0.409) 2.807 1.620 ( 0.752 -0.032 0.205) 0.780 1.640 ( 1.113 0.419 0.613) 1.338 1.672 ( 1.947 -1.267 0.205) 2.332 1.712 ( -0.541 -0.183 0.433) 0.717 1.732 ( -0.394 -1.646 -0.228) 1.708 1.767 ( 1.208 -2.282 0.801) 2.704 1.778 ( 0.336 -2.374 -0.179) 2.404 1.819 ( 0.454 -1.036 -0.044) 1.132 1.833 ( 0.466 -1.178 0.029) 1.267 2.014 ( -0.459 0.176 -0.859) 0.990 2.081 ( 0.868 -1.025 0.949) 1.644 2.085 ( -1.590 -0.497 -1.090) 1.991 2.096 ( 0.019 0.636 1.165) 1.327 2.157 ( -0.554 0.434 -1.094) 1.301 2.190 ( 0.576 0.523 0.562) 0.960 2.305 ( -0.132 0.852 0.446) 0.971 2.323 ( -1.356 0.021 -0.492) 1.443 2.371 ( -2.266 1.243 -0.038) 2.585 2.423 ( -1.391 0.725 -0.172) 1.578 2.442 ( -0.454 0.734 0.179) 0.881 2.481 ( -5.201 -1.341 0.026) 5.371 2.834 ( 0.139 -1.419 0.012) 1.426 2.845 ( -0.117 -1.849 0.002) 1.852 2.918 ( -0.040 0.183 -0.019) 0.188 2.938 ( -0.218 0.454 -0.003) 0.504 3.196 ( 0.681 0.567 0.064) 0.888 3.201 ( 0.564 0.448 -0.061) 0.722 3.351 ( 3.869 2.076 -0.024) 4.391 3.427 ( -0.215 0.030 0.155) 0.266 3.458 ( -0.279 -0.491 -0.556) 0.793 3.488 ( 0.471 -0.003 0.454) 0.654 3.941 ( 0.779 -0.985 0.007) 1.256 4.019 ( -1.865 -2.655 -0.043) 3.244 4.254 ( -1.048 -1.322 0.316) 1.716 4.280 ( -1.222 -1.247 -0.359) 1.783 4.341 ( -0.164 1.624 0.125) 1.637 4.360 ( -0.277 1.534 -0.043) 1.559 5.265 ( -0.430 -0.249 0.028) 0.498 5.318 ( -1.838 -1.008 -0.023) 2.097 5.360 ( -0.534 -0.352 -0.005) 0.640 5.366 ( -0.175 -0.058 0.001) 0.184 5.800 ( -0.007 0.503 0.018) 0.504 5.802 ( -0.039 0.547 -0.019) 0.549 5.830 ( 0.045 -0.873 -0.043) 0.875 5.830 ( 0.045 -0.871 0.048) 0.874 ======================= Grid point 22 (16/42) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 0.034 -1.480 0.032) 1.480 0.560 ( 0.259 -2.622 -0.126) 2.638 0.601 ( 2.484 -1.938 -1.332) 3.420 0.636 ( 2.514 -0.455 0.584) 2.621 0.678 ( -1.463 -0.017 0.008) 1.463 0.696 ( 1.292 3.168 -0.606) 3.474 0.733 ( 0.342 1.594 1.130) 1.983 0.754 ( -0.471 -1.773 1.524) 2.385 0.771 ( 0.733 1.501 -0.780) 1.844 0.804 ( -0.816 0.932 -1.271) 1.775 0.816 ( 2.827 -0.074 0.182) 2.834 0.821 ( 0.151 -2.339 0.041) 2.344 0.863 ( -1.875 -1.816 -0.779) 2.724 0.897 ( -1.898 2.171 0.392) 2.910 0.911 ( 0.420 -1.621 0.810) 1.860 0.930 ( 0.804 0.605 -0.557) 1.150 0.962 ( 0.256 1.044 -0.824) 1.355 0.964 ( -2.131 2.069 1.530) 3.341 1.037 ( -0.164 2.801 -0.151) 2.810 1.066 ( 1.212 1.387 0.464) 1.899 1.074 ( 1.388 0.736 0.256) 1.592 1.108 ( 0.236 0.629 -0.317) 0.743 1.134 ( 2.053 1.548 -0.216) 2.580 1.175 ( 1.786 1.827 0.334) 2.576 1.206 ( 5.620 1.318 1.575) 5.984 1.237 ( 0.162 1.303 -1.107) 1.718 1.241 ( 1.087 -0.512 -0.204) 1.219 1.277 ( 0.165 0.513 -0.541) 0.763 1.309 ( 0.656 -0.301 -0.792) 1.071 1.319 ( -0.752 0.835 0.285) 1.159 1.350 ( -1.554 0.778 0.268) 1.758 1.376 ( -1.400 0.930 -0.126) 1.685 1.400 ( -5.544 0.906 -0.622) 5.652 1.413 ( -0.681 1.024 0.174) 1.242 1.439 ( 0.230 1.588 -0.140) 1.611 1.452 ( -0.266 0.231 0.403) 0.535 1.466 ( 0.201 0.429 -0.344) 0.585 1.530 ( 0.144 0.988 0.537) 1.134 1.614 ( 0.611 0.682 0.165) 0.930 1.622 ( 0.151 0.391 -0.305) 0.518 1.639 ( 0.946 0.680 0.481) 1.260 1.690 ( -0.306 0.771 0.184) 0.850 1.713 ( -0.563 -1.105 -0.623) 1.388 1.759 ( -0.154 -1.300 0.265) 1.335 1.796 ( 0.153 -0.920 -0.019) 0.933 1.819 ( 0.018 -2.118 0.137) 2.123 1.831 ( 0.333 0.175 0.083) 0.385 1.854 ( -0.170 -1.065 -0.026) 1.079 2.005 ( -0.429 -0.168 -0.667) 0.811 2.067 ( -0.534 0.962 -0.582) 1.244 2.098 ( 0.641 -0.096 0.125) 0.660 2.104 ( 0.532 0.338 1.929) 2.029 2.153 ( 0.002 -0.534 -0.759) 0.928 2.183 ( 0.035 0.443 -0.216) 0.495 2.302 ( 0.850 0.204 -0.056) 0.876 2.327 ( 0.132 -0.590 0.140) 0.621 2.380 ( 2.290 -2.667 -0.255) 3.525 2.403 ( -0.403 0.240 -0.095) 0.479 2.425 ( -0.515 0.476 0.218) 0.735 2.467 ( -4.842 -2.908 0.013) 5.648 2.857 ( 0.093 -1.021 -0.034) 1.026 2.871 ( -0.017 -1.242 0.037) 1.242 2.919 ( 0.016 -0.129 0.049) 0.139 2.929 ( -0.122 0.204 -0.065) 0.247 3.189 ( 0.252 0.861 0.016) 0.897 3.194 ( 0.155 0.686 -0.019) 0.703 3.354 ( 3.877 2.074 0.015) 4.397 3.416 ( -1.880 0.511 0.004) 1.948 3.460 ( -0.276 -0.361 -0.311) 0.551 3.478 ( -0.366 0.878 0.322) 1.004 3.979 ( 2.481 -1.391 -0.035) 2.845 4.035 ( -2.509 -1.719 0.030) 3.041 4.277 ( -0.240 -1.942 0.164) 1.964 4.290 ( -0.275 -0.990 -0.190) 1.045 4.319 ( -0.503 0.626 -0.044) 0.805 4.334 ( -0.061 1.138 0.080) 1.142 5.285 ( 1.562 -1.367 0.024) 2.076 5.320 ( -1.501 -1.084 -0.024) 1.851 5.363 ( -0.487 -0.505 -0.021) 0.702 5.364 ( -0.314 -0.038 0.019) 0.317 5.792 ( -0.000 0.343 0.000) 0.343 5.794 ( -0.009 0.365 -0.001) 0.365 5.842 ( -0.000 -0.575 -0.042) 0.576 5.845 ( 0.063 -0.695 0.046) 0.700 ======================= Grid point 23 (17/42) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.537 ( 0.000 -0.431 0.000) 0.431 0.570 ( -0.000 3.010 -0.000) 3.010 0.623 ( -0.000 4.199 -0.000) 4.199 0.637 ( 0.000 -1.117 0.000) 1.117 0.649 ( -0.000 1.038 -0.000) 1.038 0.661 ( -0.000 0.840 -0.000) 0.840 0.721 ( 0.000 -0.941 0.000) 0.941 0.731 ( -0.000 3.621 -0.000) 3.621 0.778 ( 0.000 -0.381 0.000) 0.381 0.807 ( 0.000 -2.315 0.000) 2.315 0.834 ( -0.000 1.998 -0.000) 1.998 0.845 ( -0.000 1.609 -0.000) 1.609 0.865 ( 0.000 -0.732 0.000) 0.732 0.875 ( 0.000 -0.312 0.000) 0.312 0.899 ( -0.000 1.223 -0.000) 1.223 0.931 ( 0.000 -0.873 0.000) 0.873 0.959 ( -0.000 0.502 -0.000) 0.502 0.965 ( 0.000 -1.047 0.000) 1.047 0.988 ( -0.000 0.284 -0.000) 0.284 1.042 ( -0.000 1.944 -0.000) 1.944 1.077 ( 0.000 -0.681 0.000) 0.681 1.111 ( -0.000 0.077 -0.000) 0.077 1.125 ( -0.000 0.109 -0.000) 0.109 1.143 ( -0.000 2.353 -0.000) 2.353 1.162 ( -0.000 4.410 -0.000) 4.410 1.225 ( -0.000 3.289 -0.000) 3.289 1.234 ( -0.000 2.975 -0.000) 2.975 1.262 ( -0.000 2.156 -0.000) 2.156 1.302 ( -0.000 0.085 -0.000) 0.085 1.306 ( 0.000 -1.580 0.000) 1.580 1.320 ( -0.000 1.860 -0.000) 1.860 1.336 ( -0.000 1.307 -0.000) 1.307 1.384 ( 0.000 -0.840 0.000) 0.840 1.412 ( 0.000 -0.180 0.000) 0.180 1.418 ( 0.000 -1.179 0.000) 1.179 1.455 ( 0.000 -0.107 0.000) 0.107 1.467 ( -0.000 0.110 -0.000) 0.110 1.516 ( -0.000 1.195 -0.000) 1.195 1.602 ( -0.000 0.668 -0.000) 0.668 1.608 ( -0.000 1.274 -0.000) 1.274 1.627 ( -0.000 1.715 -0.000) 1.715 1.658 ( -0.000 2.480 -0.000) 2.480 1.725 ( 0.000 -0.451 0.000) 0.451 1.750 ( -0.000 1.798 -0.000) 1.798 1.808 ( -0.000 0.529 -0.000) 0.529 1.830 ( 0.000 -0.533 0.000) 0.533 1.836 ( -0.000 0.806 -0.000) 0.806 1.858 ( -0.000 0.344 -0.000) 0.344 2.017 ( 0.000 -1.400 0.000) 1.400 2.050 ( -0.000 0.547 -0.000) 0.547 2.098 ( -0.000 0.280 -0.000) 0.280 2.101 ( 0.000 -0.284 0.000) 0.284 2.168 ( 0.000 -1.259 0.000) 1.259 2.187 ( 0.000 -0.873 0.000) 0.873 2.305 ( 0.000 -0.163 0.000) 0.163 2.337 ( 0.000 -0.115 0.000) 0.115 2.403 ( 0.000 -1.646 0.000) 1.646 2.425 ( 0.000 -0.813 0.000) 0.813 2.476 ( 0.000 -4.042 0.000) 4.042 2.496 ( 0.000 -4.729 0.000) 4.729 2.864 ( -0.000 0.226 -0.000) 0.226 2.881 ( -0.000 0.093 -0.000) 0.093 2.918 ( -0.000 0.185 -0.000) 0.185 2.932 ( 0.000 -0.478 0.000) 0.478 3.173 ( -0.000 1.021 -0.000) 1.021 3.182 ( -0.000 0.806 -0.000) 0.806 3.344 ( -0.000 2.340 -0.000) 2.340 3.375 ( -0.000 1.994 -0.000) 1.994 3.465 ( 0.000 -0.399 0.000) 0.399 3.473 ( 0.000 -0.588 0.000) 0.588 4.014 ( 0.000 -0.471 0.000) 0.471 4.038 ( 0.000 -0.884 0.000) 0.884 4.298 ( 0.000 -0.379 0.000) 0.379 4.308 ( -0.000 0.279 -0.000) 0.279 4.318 ( 0.000 -2.295 0.000) 2.295 4.330 ( 0.000 -0.821 0.000) 0.821 5.322 ( 0.000 -0.955 0.000) 0.955 5.327 ( 0.000 -1.006 0.000) 1.006 5.367 ( 0.000 -0.639 0.000) 0.639 5.368 ( 0.000 -0.719 0.000) 0.719 5.789 ( 0.000 -0.035 0.000) 0.035 5.791 ( 0.000 -0.043 0.000) 0.043 5.847 ( -0.000 0.024 -0.000) 0.024 5.853 ( 0.000 -0.269 0.000) 0.269 ======================= Grid point 28 (18/42) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 2.451 0.000 -0.943) 2.626 0.478 ( 3.116 0.000 1.354) 3.398 0.510 ( 2.575 0.000 1.656) 3.062 0.537 ( 0.593 0.000 -0.121) 0.605 0.639 ( 4.714 0.000 -3.841) 6.081 0.651 ( 0.529 0.000 2.687) 2.739 0.685 ( 0.844 0.000 -3.893) 3.983 0.706 ( 1.585 0.000 4.384) 4.662 0.731 ( 2.108 0.000 -2.771) 3.482 0.803 ( -0.816 -0.000 1.568) 1.768 0.818 ( -1.375 -0.000 -1.328) 1.911 0.831 ( -1.753 -0.000 1.565) 2.350 0.891 ( 0.006 0.000 -0.430) 0.430 0.919 ( -0.084 -0.000 -0.425) 0.433 0.945 ( -1.364 -0.000 -0.525) 1.462 0.986 ( -1.863 -0.000 -1.568) 2.435 0.999 ( -0.511 -0.000 0.903) 1.038 1.011 ( 2.230 0.000 -1.112) 2.492 1.016 ( 0.956 0.000 0.464) 1.063 1.038 ( -0.242 -0.000 0.991) 1.020 1.063 ( -0.637 -0.000 0.801) 1.024 1.094 ( 1.071 0.000 2.937) 3.126 1.168 ( 1.689 0.000 -0.535) 1.771 1.177 ( -2.052 -0.000 -2.150) 2.972 1.213 ( 1.492 0.000 0.277) 1.518 1.251 ( 3.007 0.000 2.137) 3.689 1.251 ( 0.916 0.000 -0.473) 1.031 1.253 ( 3.045 0.000 1.315) 3.317 1.307 ( 0.249 0.000 -3.092) 3.102 1.338 ( 3.704 0.000 0.817) 3.793 1.399 ( 1.410 0.000 -0.770) 1.607 1.435 ( 0.158 0.000 0.814) 0.829 1.452 ( 1.675 0.000 -1.464) 2.225 1.495 ( 1.667 0.000 0.795) 1.847 1.509 ( 3.642 0.000 -0.559) 3.685 1.526 ( -0.095 -0.000 0.358) 0.371 1.539 ( 3.538 0.000 -0.001) 3.538 1.555 ( 2.485 0.000 0.086) 2.486 1.570 ( -0.042 -0.000 -2.238) 2.238 1.617 ( 1.456 0.000 -0.096) 1.460 1.644 ( 1.826 0.000 0.238) 1.842 1.655 ( 2.583 0.000 2.355) 3.495 1.682 ( -0.196 -0.000 0.794) 0.818 1.691 ( 1.818 0.000 -0.421) 1.866 1.728 ( -1.380 -0.000 -0.385) 1.432 1.739 ( -0.352 -0.000 0.551) 0.654 1.790 ( 0.286 0.000 -0.466) 0.547 1.812 ( 0.976 0.000 0.383) 1.048 2.017 ( 0.246 0.000 0.398) 0.468 2.057 ( -0.340 -0.000 -0.688) 0.767 2.068 ( -2.084 -0.000 -0.886) 2.264 2.107 ( -1.955 -0.000 -0.245) 1.970 2.176 ( 0.446 0.000 2.240) 2.284 2.184 ( -1.111 -0.000 -1.288) 1.701 2.322 ( -0.936 -0.000 1.232) 1.547 2.336 ( -2.857 -0.000 -1.427) 3.194 2.416 ( -4.611 -0.000 -1.027) 4.724 2.419 ( -2.859 -0.000 1.146) 3.080 2.460 ( -1.295 -0.000 -0.065) 1.297 2.463 ( -1.477 -0.000 0.066) 1.479 2.803 ( -0.291 -0.000 -0.225) 0.368 2.809 ( 0.265 0.000 0.243) 0.359 2.932 ( -0.115 -0.000 0.100) 0.152 2.943 ( -0.293 -0.000 -0.114) 0.314 3.206 ( 0.709 0.000 0.097) 0.716 3.209 ( 0.691 0.000 -0.085) 0.696 3.407 ( 2.397 0.000 -0.458) 2.440 3.425 ( 1.541 0.000 0.189) 1.553 3.443 ( -0.134 -0.000 -0.034) 0.138 3.471 ( 1.621 0.000 0.309) 1.651 3.933 ( -1.474 -0.000 0.319) 1.508 3.948 ( -0.493 -0.000 -0.400) 0.635 4.226 ( -2.271 -0.000 0.802) 2.409 4.259 ( -0.622 -0.000 -0.856) 1.058 4.374 ( -0.738 -0.000 0.204) 0.766 4.397 ( 0.499 0.000 -0.079) 0.505 5.274 ( -2.163 -0.000 0.090) 2.165 5.283 ( -2.521 -0.000 -0.078) 2.522 5.361 ( 0.070 0.000 0.032) 0.077 5.363 ( 0.113 0.000 -0.038) 0.119 5.808 ( 0.263 0.000 -0.050) 0.268 5.808 ( 0.157 0.000 0.080) 0.176 5.813 ( -0.040 -0.000 -0.113) 0.120 5.817 ( -0.225 -0.000 0.097) 0.245 ======================= Grid point 29 (19/42) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 0.695 -3.614 -0.716) 3.749 0.501 ( 0.535 -0.736 0.486) 1.031 0.537 ( 2.374 -0.562 -0.396) 2.472 0.583 ( 1.030 -3.786 1.745) 4.294 0.646 ( 1.561 0.357 -0.333) 1.635 0.659 ( 2.214 1.149 -0.674) 2.584 0.708 ( 1.446 -1.732 -1.218) 2.564 0.745 ( -0.904 -2.487 2.007) 3.321 0.772 ( -0.081 -2.321 -1.399) 2.711 0.803 ( -0.755 1.560 -0.042) 1.734 0.819 ( -1.021 -2.427 -0.189) 2.640 0.821 ( -0.452 -1.576 0.481) 1.709 0.893 ( 0.194 1.680 -0.152) 1.698 0.896 ( 0.091 1.266 -0.363) 1.320 0.913 ( -1.133 1.135 0.209) 1.617 0.942 ( -0.410 4.019 -0.203) 4.044 0.974 ( -0.768 -0.796 -0.509) 1.218 1.041 ( 0.747 -0.873 0.588) 1.290 1.055 ( -0.212 -2.237 -0.471) 2.295 1.059 ( 0.710 -1.829 1.112) 2.255 1.073 ( -0.139 -1.775 -0.766) 1.938 1.099 ( 1.131 1.106 3.238) 3.604 1.144 ( -0.851 1.637 -2.155) 2.837 1.175 ( 0.591 -0.256 -0.362) 0.738 1.202 ( 0.068 1.541 -0.009) 1.542 1.249 ( 0.792 -0.035 0.711) 1.065 1.285 ( 1.927 -0.365 0.575) 2.044 1.303 ( 0.901 -1.581 -0.237) 1.836 1.316 ( 0.888 -0.659 -0.678) 1.297 1.367 ( 2.785 1.260 0.133) 3.060 1.390 ( 2.187 2.681 0.696) 3.529 1.432 ( -1.185 0.134 -0.079) 1.195 1.439 ( -0.603 0.556 -1.993) 2.155 1.474 ( 1.716 4.008 0.758) 4.426 1.484 ( 0.537 3.483 -0.092) 3.526 1.509 ( -0.257 3.161 0.288) 3.184 1.536 ( 1.327 1.421 -0.178) 1.952 1.568 ( -0.896 0.826 -1.035) 1.599 1.598 ( 2.669 -1.108 -0.225) 2.898 1.624 ( 0.182 0.014 -0.550) 0.579 1.670 ( 2.106 0.819 1.645) 2.795 1.679 ( 1.288 -0.320 0.013) 1.327 1.693 ( -0.623 -1.176 0.544) 1.437 1.713 ( -0.454 -0.323 -0.131) 0.572 1.733 ( 0.833 -2.625 0.269) 2.767 1.748 ( -0.210 -1.567 0.244) 1.599 1.801 ( 0.130 -1.107 -0.465) 1.208 1.826 ( 0.708 -0.582 0.112) 0.923 2.017 ( 0.031 0.586 0.112) 0.597 2.056 ( -1.316 -0.753 -0.836) 1.731 2.067 ( 0.281 -1.349 0.256) 1.402 2.097 ( -0.224 -0.704 0.479) 0.881 2.157 ( -0.959 0.981 -1.050) 1.728 2.196 ( 0.394 -0.704 0.714) 1.077 2.304 ( -1.830 0.168 -0.660) 1.952 2.320 ( 0.609 0.345 1.402) 1.567 2.363 ( -2.838 0.751 -1.093) 3.133 2.401 ( -2.882 -0.541 0.370) 2.956 2.447 ( -0.616 0.715 -0.059) 0.946 2.452 ( -0.337 0.526 0.074) 0.630 2.813 ( -0.107 -1.425 -0.061) 1.431 2.818 ( 0.102 -0.799 0.080) 0.810 2.925 ( -0.051 0.554 -0.004) 0.557 2.941 ( -0.128 0.106 -0.015) 0.167 3.208 ( 0.357 0.302 0.038) 0.469 3.211 ( 0.358 0.287 -0.033) 0.460 3.410 ( 2.160 1.338 -0.082) 2.542 3.430 ( -0.177 0.342 0.143) 0.411 3.446 ( -0.121 -0.421 -0.359) 0.567 3.492 ( 0.841 -0.333 0.302) 0.954 3.930 ( 0.187 -1.039 0.036) 1.056 3.962 ( -1.176 -1.905 -0.074) 2.240 4.220 ( -1.258 -1.206 0.238) 1.759 4.258 ( -0.278 -0.528 -0.225) 0.638 4.360 ( -0.391 0.976 -0.031) 1.052 4.388 ( 0.334 1.469 0.055) 1.507 5.257 ( -0.332 -0.197 0.026) 0.386 5.276 ( -2.051 -1.134 -0.021) 2.344 5.361 ( 0.207 0.130 0.002) 0.244 5.364 ( -0.114 -0.031 -0.006) 0.118 5.807 ( 0.010 0.339 0.021) 0.339 5.810 ( 0.063 0.327 -0.033) 0.334 5.817 ( 0.011 -0.585 0.012) 0.586 5.818 ( -0.024 -0.571 0.004) 0.572 ======================= Grid point 30 (20/42) ======================= q-point: ( 0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 0.000 -2.943 0.000) 2.943 0.521 ( 0.000 -1.640 0.000) 1.640 0.573 ( 0.000 -2.232 0.000) 2.232 0.653 ( 0.000 -0.034 0.000) 0.034 0.658 ( 0.000 -0.973 0.000) 0.973 0.676 ( 0.000 -4.851 0.000) 4.851 0.752 ( 0.000 -2.575 0.000) 2.575 0.755 ( -0.000 2.752 -0.000) 2.752 0.783 ( -0.000 0.601 -0.000) 0.601 0.796 ( 0.000 -1.718 0.000) 1.718 0.831 ( -0.000 0.476 -0.000) 0.476 0.836 ( -0.000 0.363 -0.000) 0.363 0.841 ( -0.000 2.141 -0.000) 2.141 0.867 ( -0.000 0.812 -0.000) 0.812 0.913 ( -0.000 0.295 -0.000) 0.295 0.914 ( 0.000 -1.618 0.000) 1.618 0.983 ( -0.000 0.324 -0.000) 0.324 1.024 ( -0.000 3.617 -0.000) 3.617 1.072 ( -0.000 0.766 -0.000) 0.766 1.088 ( 0.000 -1.061 0.000) 1.061 1.093 ( -0.000 1.291 -0.000) 1.291 1.106 ( -0.000 0.373 -0.000) 0.373 1.129 ( 0.000 -4.216 0.000) 4.216 1.172 ( -0.000 1.688 -0.000) 1.688 1.212 ( 0.000 -2.830 0.000) 2.830 1.253 ( 0.000 -0.085 0.000) 0.085 1.300 ( -0.000 0.398 -0.000) 0.398 1.314 ( -0.000 0.693 -0.000) 0.693 1.323 ( -0.000 3.453 -0.000) 3.453 1.333 ( -0.000 0.003 -0.000) 0.003 1.357 ( -0.000 5.079 -0.000) 5.079 1.399 ( -0.000 2.773 -0.000) 2.773 1.414 ( -0.000 0.250 -0.000) 0.250 1.425 ( -0.000 3.531 -0.000) 3.531 1.446 ( -0.000 0.568 -0.000) 0.568 1.466 ( -0.000 0.232 -0.000) 0.232 1.505 ( -0.000 3.802 -0.000) 3.802 1.542 ( -0.000 0.534 -0.000) 0.534 1.625 ( 0.000 -0.166 0.000) 0.166 1.625 ( 0.000 -0.111 0.000) 0.111 1.661 ( -0.000 1.354 -0.000) 1.354 1.680 ( 0.000 -0.640 0.000) 0.640 1.709 ( -0.000 0.320 -0.000) 0.320 1.725 ( 0.000 -2.249 0.000) 2.249 1.778 ( 0.000 -2.202 0.000) 2.202 1.779 ( 0.000 -1.606 0.000) 1.606 1.825 ( 0.000 -1.390 0.000) 1.390 1.840 ( 0.000 -0.683 0.000) 0.683 2.005 ( -0.000 0.527 -0.000) 0.527 2.064 ( 0.000 -0.745 0.000) 0.745 2.089 ( 0.000 -1.024 0.000) 1.024 2.128 ( -0.000 1.361 -0.000) 1.361 2.130 ( 0.000 -1.875 0.000) 1.875 2.198 ( -0.000 0.882 -0.000) 0.882 2.308 ( 0.000 -1.387 0.000) 1.387 2.317 ( -0.000 1.014 -0.000) 1.014 2.355 ( 0.000 -1.837 0.000) 1.837 2.393 ( 0.000 -0.713 0.000) 0.713 2.426 ( -0.000 1.173 -0.000) 1.173 2.437 ( -0.000 0.925 -0.000) 0.925 2.836 ( 0.000 -1.344 0.000) 1.344 2.843 ( 0.000 -1.980 0.000) 1.980 2.918 ( -0.000 0.137 -0.000) 0.137 2.936 ( -0.000 0.451 -0.000) 0.451 3.203 ( -0.000 0.619 -0.000) 0.619 3.206 ( -0.000 0.555 -0.000) 0.555 3.409 ( -0.000 0.768 -0.000) 0.768 3.411 ( -0.000 1.319 -0.000) 1.319 3.452 ( 0.000 -0.416 0.000) 0.416 3.492 ( -0.000 0.738 -0.000) 0.738 3.965 ( 0.000 -2.209 0.000) 2.209 3.984 ( 0.000 -1.978 0.000) 1.978 4.241 ( 0.000 -1.934 0.000) 1.934 4.270 ( 0.000 -1.073 0.000) 1.073 4.337 ( -0.000 1.455 -0.000) 1.455 4.360 ( -0.000 1.857 -0.000) 1.857 5.276 ( 0.000 -1.340 0.000) 1.340 5.280 ( 0.000 -1.308 0.000) 1.308 5.361 ( -0.000 0.036 -0.000) 0.036 5.361 ( -0.000 0.065 -0.000) 0.065 5.799 ( -0.000 0.506 -0.000) 0.506 5.802 ( -0.000 0.549 -0.000) 0.549 5.830 ( 0.000 -0.821 0.000) 0.821 5.831 ( 0.000 -0.912 0.000) 0.912 ======================= Grid point 39 (21/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 0.000 0.000 -0.000) 0.000 0.499 ( 0.000 0.000 -0.000) 0.000 0.538 ( 0.000 0.000 -0.000) 0.000 0.557 ( 0.000 0.000 -0.000) 0.000 0.664 ( 0.000 0.000 0.000) 0.000 0.687 ( -0.000 -0.000 -0.000) 0.000 0.707 ( -0.000 -0.000 0.000) 0.000 0.710 ( 0.000 0.000 -0.000) 0.000 0.758 ( -0.000 -0.000 0.000) 0.000 0.780 ( 0.000 0.000 -0.000) 0.000 0.798 ( 0.000 0.000 0.000) 0.000 0.812 ( 0.000 0.000 -0.000) 0.000 0.897 ( 0.000 0.000 -0.000) 0.000 0.906 ( 0.000 0.000 -0.000) 0.000 0.936 ( 0.000 0.000 -0.000) 0.000 0.960 ( 0.000 0.000 -0.000) 0.000 0.991 ( 0.000 0.000 0.000) 0.000 1.032 ( 0.000 0.000 -0.000) 0.000 1.033 ( 0.000 0.000 -0.000) 0.000 1.040 ( 0.000 0.000 -0.000) 0.000 1.050 ( 0.000 0.000 -0.000) 0.000 1.115 ( 0.000 0.000 -0.000) 0.000 1.145 ( 0.000 0.000 -0.000) 0.000 1.180 ( 0.000 0.000 -0.000) 0.000 1.217 ( 0.000 0.000 -0.000) 0.000 1.265 ( 0.000 0.000 -0.000) 0.000 1.277 ( 0.000 0.000 -0.000) 0.000 1.286 ( -0.000 -0.000 0.000) 0.000 1.318 ( 0.000 0.000 -0.000) 0.000 1.407 ( -0.000 -0.000 -0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.431 ( -0.000 -0.000 -0.000) 0.000 1.514 ( 0.000 0.000 -0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 1.557 ( -0.000 -0.000 -0.000) 0.000 1.558 ( 0.000 0.000 -0.000) 0.000 1.560 ( 0.000 0.000 -0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 -0.000) 0.000 1.670 ( 0.000 0.000 -0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 -0.000) 0.000 1.706 ( 0.000 0.000 -0.000) 0.000 1.717 ( -0.000 -0.000 0.000) 0.000 1.732 ( 0.000 0.000 -0.000) 0.000 1.791 ( 0.000 0.000 -0.000) 0.000 1.824 ( 0.000 0.000 -0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 -0.000) 0.000 2.085 ( 0.000 0.000 -0.000) 0.000 2.163 ( 0.000 0.000 -0.000) 0.000 2.188 ( 0.000 0.000 -0.000) 0.000 2.298 ( 0.000 0.000 -0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 -0.000) 0.000 2.385 ( 0.000 0.000 -0.000) 0.000 2.452 ( 0.000 0.000 -0.000) 0.000 2.456 ( 0.000 0.000 -0.000) 0.000 2.799 ( 0.000 0.000 -0.000) 0.000 2.813 ( 0.000 0.000 -0.000) 0.000 2.931 ( 0.000 0.000 -0.000) 0.000 2.940 ( 0.000 0.000 -0.000) 0.000 3.213 ( 0.000 0.000 -0.000) 0.000 3.216 ( 0.000 0.000 -0.000) 0.000 3.429 ( 0.000 0.000 -0.000) 0.000 3.435 ( 0.000 0.000 -0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.494 ( 0.000 0.000 -0.000) 0.000 3.916 ( 0.000 0.000 -0.000) 0.000 3.943 ( 0.000 0.000 -0.000) 0.000 4.203 ( 0.000 0.000 -0.000) 0.000 4.252 ( 0.000 0.000 -0.000) 0.000 4.367 ( 0.000 0.000 -0.000) 0.000 4.404 ( 0.000 0.000 -0.000) 0.000 5.252 ( 0.000 0.000 -0.000) 0.000 5.257 ( 0.000 0.000 -0.000) 0.000 5.363 ( 0.000 0.000 -0.000) 0.000 5.364 ( 0.000 0.000 -0.000) 0.000 5.810 ( 0.000 0.000 -0.000) 0.000 5.811 ( 0.000 0.000 -0.000) 0.000 5.812 ( 0.000 0.000 -0.000) 0.000 5.814 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 69 (22/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.193 ( 5.817 0.000 -6.998) 9.100 0.193 ( -5.817 -0.000 6.998) 9.100 0.268 ( 1.907 0.000 -9.278) 9.472 0.268 ( -1.907 -0.000 9.278) 9.472 0.437 ( 1.247 0.000 -14.941) 14.993 0.437 ( -1.247 -0.000 14.941) 14.993 0.582 ( 2.961 0.000 -6.654) 7.283 0.582 ( -2.961 -0.000 6.654) 7.283 0.688 ( 0.658 0.000 -2.756) 2.834 0.688 ( -0.658 -0.000 2.756) 2.834 0.780 ( -0.362 -0.000 -2.300) 2.328 0.780 ( 0.362 0.000 2.300) 2.328 0.870 ( 1.093 0.000 -1.778) 2.087 0.870 ( -1.093 -0.000 1.778) 2.087 0.951 ( -1.906 -0.000 0.116) 1.910 0.951 ( 1.906 0.000 -0.116) 1.910 1.009 ( -0.236 -0.000 -0.098) 0.256 1.009 ( 0.236 0.000 0.098) 0.256 1.013 ( -0.730 -0.000 -1.344) 1.530 1.013 ( 0.730 0.000 1.344) 1.530 1.055 ( -1.965 -0.000 -2.002) 2.805 1.055 ( 1.965 0.000 2.002) 2.805 1.142 ( 1.950 0.000 -2.277) 2.998 1.142 ( -1.950 -0.000 2.277) 2.998 1.154 ( 0.221 0.000 -2.123) 2.135 1.154 ( -0.221 -0.000 2.123) 2.135 1.217 ( 0.451 0.000 -1.236) 1.316 1.217 ( -0.451 -0.000 1.236) 1.316 1.268 ( -0.453 -0.000 -0.505) 0.678 1.268 ( 0.453 0.000 0.505) 0.678 1.345 ( -0.608 -0.000 -0.946) 1.125 1.345 ( 0.608 0.000 0.946) 1.125 1.386 ( -0.889 -0.000 -0.153) 0.902 1.386 ( 0.889 0.000 0.153) 0.902 1.437 ( -1.407 -0.000 -3.183) 3.481 1.437 ( 1.407 0.000 3.183) 3.481 1.505 ( 0.423 0.000 -0.925) 1.017 1.505 ( -0.423 -0.000 0.925) 1.017 1.534 ( 0.146 0.000 -0.332) 0.363 1.534 ( -0.146 -0.000 0.332) 0.363 1.566 ( -0.824 -0.000 -0.588) 1.012 1.566 ( 0.824 0.000 0.588) 1.012 1.672 ( -1.052 -0.000 -0.563) 1.193 1.672 ( 1.052 0.000 0.563) 1.193 1.731 ( -0.079 -0.000 -0.069) 0.105 1.731 ( 0.079 0.000 0.069) 0.105 1.793 ( -0.410 -0.000 -0.667) 0.783 1.793 ( 0.410 0.000 0.667) 0.783 2.069 ( 0.427 0.000 -1.268) 1.338 2.069 ( -0.427 -0.000 1.268) 1.338 2.157 ( -0.135 -0.000 -0.356) 0.381 2.157 ( 0.135 0.000 0.356) 0.381 2.201 ( -0.714 -0.000 -1.899) 2.028 2.201 ( 0.714 0.000 1.899) 2.028 2.361 ( -0.486 -0.000 -0.275) 0.558 2.361 ( 0.486 0.000 0.275) 0.558 2.522 ( -0.256 -0.000 -0.342) 0.427 2.522 ( 0.256 0.000 0.342) 0.427 2.657 ( 0.024 0.000 -0.348) 0.349 2.657 ( -0.024 -0.000 0.348) 0.349 2.812 ( -0.410 -0.000 -0.767) 0.870 2.812 ( 0.410 0.000 0.767) 0.870 2.969 ( -0.535 -0.000 -0.558) 0.773 2.969 ( 0.535 0.000 0.558) 0.773 3.148 ( 0.108 0.000 -0.268) 0.289 3.148 ( -0.108 -0.000 0.268) 0.289 3.249 ( -0.066 -0.000 -0.654) 0.657 3.249 ( 0.066 0.000 0.654) 0.657 3.456 ( 0.076 0.000 -0.079) 0.110 3.456 ( -0.076 -0.000 0.079) 0.110 3.985 ( -0.686 -0.000 -1.235) 1.413 3.985 ( 0.686 0.000 1.235) 1.413 4.290 ( -1.376 -0.000 -2.306) 2.685 4.290 ( 1.376 0.000 2.306) 2.685 4.442 ( -0.827 -0.000 -1.141) 1.409 4.442 ( 0.827 0.000 1.141) 1.409 5.329 ( 0.241 0.000 -0.102) 0.262 5.329 ( -0.241 -0.000 0.102) 0.262 5.422 ( -0.028 -0.000 -0.006) 0.028 5.422 ( 0.028 0.000 0.006) 0.028 5.798 ( 0.014 0.000 -0.049) 0.051 5.798 ( -0.014 -0.000 0.049) 0.051 5.816 ( 0.310 0.000 -0.132) 0.336 5.816 ( -0.310 -0.000 0.132) 0.336 ======================= Grid point 71 (23/42) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( -1.969 -4.647 3.436) 6.106 0.255 ( 1.311 -3.767 -3.701) 5.442 0.318 ( 4.526 -5.230 3.072) 7.569 0.358 ( 7.485 -4.749 -3.346) 9.475 0.523 ( 1.583 -8.635 -7.275) 11.402 0.567 ( 1.898 -9.656 6.849) 11.990 0.605 ( -0.040 -3.331 3.709) 4.986 0.626 ( 3.271 -1.570 -3.436) 4.997 0.708 ( 0.137 -1.273 3.202) 3.448 0.722 ( 3.913 -2.500 -3.261) 5.674 0.794 ( 0.250 -1.302 -1.477) 1.984 0.815 ( 2.165 -2.378 1.015) 3.372 0.858 ( -1.769 0.090 0.763) 1.928 0.872 ( 0.745 0.498 -0.665) 1.116 0.921 ( -0.486 1.520 -0.614) 1.710 0.951 ( 1.212 1.413 1.095) 2.160 0.982 ( -0.581 2.365 0.256) 2.448 0.989 ( 0.024 1.682 -0.060) 1.683 1.006 ( -0.255 0.533 -1.807) 1.901 1.026 ( 0.561 0.123 0.781) 0.970 1.034 ( -0.435 -0.446 -0.784) 1.001 1.073 ( 1.931 1.103 1.419) 2.638 1.114 ( -1.273 1.186 1.984) 2.638 1.144 ( 2.224 0.822 -0.539) 2.432 1.156 ( -0.599 -0.560 0.010) 0.820 1.169 ( 0.664 -1.593 0.619) 1.834 1.219 ( -1.241 -0.312 -1.127) 1.705 1.239 ( 0.069 -1.774 -0.971) 2.024 1.272 ( -0.347 -0.865 0.654) 1.138 1.298 ( 0.669 -1.184 0.372) 1.410 1.335 ( 0.806 0.690 -0.562) 1.201 1.353 ( 2.028 0.441 0.646) 2.173 1.382 ( -1.828 -0.406 -1.919) 2.682 1.393 ( 0.088 0.471 -1.500) 1.575 1.410 ( 0.462 0.002 0.996) 1.098 1.439 ( 1.076 1.247 1.410) 2.169 1.501 ( -0.219 0.668 -0.035) 0.703 1.518 ( 1.032 0.284 -0.158) 1.082 1.534 ( 1.612 -0.681 -0.860) 1.950 1.539 ( 1.251 0.150 0.737) 1.460 1.557 ( -0.261 0.508 -0.931) 1.092 1.581 ( 1.442 -0.130 1.571) 2.137 1.682 ( -1.020 -2.130 -0.114) 2.365 1.704 ( 0.770 -2.240 0.669) 2.461 1.729 ( 0.030 0.121 0.063) 0.140 1.731 ( 0.246 0.184 -0.227) 0.382 1.796 ( -0.211 -0.897 -0.032) 0.922 1.804 ( 0.418 -0.593 0.408) 0.832 2.051 ( -1.222 0.767 -0.535) 1.538 2.065 ( -0.038 0.217 0.178) 0.283 2.153 ( -1.243 -0.224 -0.575) 1.388 2.172 ( -0.788 0.520 -0.295) 0.990 2.191 ( 0.721 -0.708 -0.123) 1.018 2.201 ( 0.222 0.843 1.419) 1.665 2.350 ( -0.730 0.729 -0.270) 1.067 2.366 ( 0.688 0.274 0.153) 0.756 2.504 ( -1.109 1.305 -0.086) 1.715 2.511 ( -0.514 1.202 0.194) 1.322 2.629 ( -3.078 1.778 -0.155) 3.558 2.653 ( -0.673 0.315 0.162) 0.761 2.814 ( -0.303 -0.905 -0.200) 0.975 2.822 ( 0.247 -0.700 0.240) 0.780 2.952 ( -0.756 0.939 0.358) 1.257 2.958 ( -0.178 1.166 -0.628) 1.336 3.151 ( 0.662 0.035 -0.232) 0.703 3.155 ( 0.954 -0.082 0.292) 1.001 3.250 ( -0.092 -0.168 -0.092) 0.212 3.285 ( 3.282 -2.058 0.085) 3.874 3.465 ( -0.506 -0.931 -0.512) 1.177 3.476 ( -0.209 -1.401 1.392) 1.986 3.982 ( -1.276 -0.769 -0.734) 1.661 4.005 ( 0.666 -1.324 0.886) 1.727 4.277 ( -1.179 -0.474 -1.735) 2.150 4.309 ( 1.308 -0.095 1.995) 2.388 4.413 ( -1.983 1.478 -0.970) 2.656 4.435 ( -0.094 1.302 0.609) 1.441 5.328 ( -0.099 -0.017 0.097) 0.140 5.335 ( 0.427 -0.172 -0.071) 0.466 5.406 ( -1.642 0.905 0.068) 1.876 5.419 ( -0.299 0.126 -0.048) 0.328 5.807 ( -0.228 -0.469 -0.104) 0.532 5.810 ( -0.227 -0.608 -0.121) 0.660 5.811 ( 0.117 0.043 0.085) 0.151 5.821 ( 0.416 -0.544 0.667) 0.956 ======================= Grid point 72 (24/42) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( -1.084 -5.839 3.056) 6.679 0.360 ( 0.773 -7.648 -1.830) 7.901 0.474 ( 5.549 -5.814 -3.223) 8.659 0.482 ( 1.588 -5.760 1.987) 6.297 0.613 ( -0.234 -2.913 1.559) 3.312 0.653 ( 1.294 -0.744 -3.378) 3.693 0.707 ( -0.890 -1.487 2.450) 3.000 0.715 ( 1.017 -5.778 -3.120) 6.645 0.745 ( 1.395 -3.989 1.209) 4.395 0.781 ( 1.369 -0.509 -0.841) 1.685 0.797 ( -0.558 0.675 0.192) 0.897 0.831 ( -0.669 0.907 0.511) 1.237 0.868 ( 1.509 0.243 -0.775) 1.714 0.891 ( 0.780 2.211 0.475) 2.392 0.918 ( 1.492 -1.419 1.668) 2.650 0.939 ( 0.910 2.052 1.273) 2.581 0.947 ( 1.710 -2.282 -1.306) 3.137 0.992 ( 0.516 0.011 -1.044) 1.164 1.011 ( 2.414 0.653 -0.604) 2.572 1.018 ( 1.225 -1.604 1.065) 2.282 1.042 ( 0.514 0.273 0.566) 0.812 1.070 ( 0.070 0.072 0.095) 0.139 1.095 ( -0.588 0.189 1.588) 1.704 1.147 ( 0.062 1.559 2.250) 2.738 1.162 ( 1.283 -0.564 -0.415) 1.461 1.183 ( -1.406 1.059 -2.460) 3.024 1.211 ( 0.929 0.690 -0.060) 1.159 1.253 ( -0.777 -1.132 -1.423) 1.977 1.291 ( 1.566 0.945 1.796) 2.563 1.303 ( -0.013 -1.247 -0.253) 1.272 1.330 ( -0.483 -0.102 -1.096) 1.202 1.366 ( 1.380 -0.733 -1.452) 2.133 1.380 ( 3.318 0.239 0.451) 3.357 1.396 ( -0.023 -0.536 -0.872) 1.024 1.427 ( 1.032 -0.502 2.048) 2.347 1.452 ( 1.097 -0.982 -0.057) 1.474 1.492 ( 0.228 0.579 -0.794) 1.009 1.522 ( 1.239 0.411 0.081) 1.308 1.540 ( 0.493 -0.946 0.064) 1.069 1.567 ( 0.811 -1.671 -0.321) 1.885 1.577 ( 2.068 -1.261 -0.540) 2.482 1.599 ( 1.316 -0.175 1.348) 1.892 1.712 ( 0.018 -1.888 0.342) 1.919 1.725 ( 0.590 0.121 -0.396) 0.721 1.735 ( -0.448 -1.328 0.021) 1.402 1.757 ( 0.274 -2.707 0.077) 2.722 1.819 ( 0.028 -1.486 0.648) 1.621 1.822 ( 0.532 -1.236 0.028) 1.345 2.029 ( -0.894 0.507 -0.191) 1.045 2.063 ( 0.100 0.033 -0.170) 0.200 2.136 ( -1.185 0.837 -1.073) 1.804 2.137 ( -1.318 1.752 0.125) 2.196 2.189 ( -0.356 0.633 0.637) 0.966 2.202 ( -0.239 0.310 0.651) 0.760 2.323 ( -0.862 1.423 -0.175) 1.673 2.362 ( 0.311 0.893 -0.065) 0.947 2.464 ( -1.224 1.852 0.077) 2.221 2.478 ( -0.790 1.753 0.157) 1.930 2.543 ( -4.909 3.530 -0.214) 6.050 2.632 ( -1.217 1.087 0.067) 1.633 2.834 ( -0.083 -1.540 0.326) 1.576 2.841 ( 0.240 -1.242 -0.358) 1.314 2.935 ( -0.420 0.447 0.788) 0.999 2.938 ( -0.034 0.761 -0.941) 1.211 3.158 ( 0.736 -0.105 -0.247) 0.783 3.167 ( 0.985 -0.143 0.272) 1.031 3.252 ( -0.084 -0.204 -0.064) 0.230 3.361 ( 4.008 -2.354 0.075) 4.649 3.470 ( -0.365 -0.438 -0.328) 0.658 3.483 ( -0.978 0.035 0.877) 1.314 3.977 ( -1.954 -0.507 -0.244) 2.034 4.041 ( 0.737 -1.812 0.344) 1.986 4.277 ( -0.674 -0.940 -0.606) 1.305 4.322 ( 1.015 0.487 0.712) 1.333 4.361 ( -2.280 1.730 -0.230) 2.872 4.404 ( -0.670 1.937 0.051) 2.051 5.327 ( -0.456 0.208 0.285) 0.576 5.333 ( -0.694 0.445 -0.281) 0.871 5.374 ( -1.142 0.636 0.035) 1.308 5.413 ( -0.411 0.165 -0.016) 0.444 5.802 ( -0.061 0.553 0.119) 0.569 5.802 ( -0.041 0.507 -0.144) 0.528 5.828 ( -0.056 -1.066 -0.235) 1.093 5.836 ( -0.242 -0.844 0.518) 1.020 ======================= Grid point 73 (25/42) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 1.046 -5.574 -0.826) 5.731 0.486 ( 0.807 -6.328 -0.087) 6.380 0.553 ( -0.359 -2.301 -0.386) 2.360 0.609 ( 1.688 -4.626 0.814) 4.991 0.643 ( -1.140 -0.272 3.564) 3.752 0.658 ( 1.501 1.305 -2.593) 3.268 0.691 ( 0.075 0.105 0.416) 0.436 0.743 ( -0.702 0.541 -0.240) 0.918 0.753 ( 0.660 1.241 -0.957) 1.701 0.792 ( -1.039 -0.639 -0.697) 1.405 0.814 ( -0.546 1.898 -0.406) 2.016 0.823 ( 0.014 -0.168 -1.057) 1.071 0.859 ( 0.199 -2.783 0.197) 2.797 0.872 ( 0.925 0.949 -0.581) 1.447 0.916 ( -0.240 1.520 1.963) 2.494 0.962 ( 0.863 -1.570 1.668) 2.448 0.970 ( 0.621 1.471 -0.266) 1.618 0.992 ( -0.693 1.718 -1.000) 2.106 1.014 ( 0.853 1.215 0.298) 1.514 1.028 ( 1.166 -1.156 0.120) 1.646 1.055 ( -0.016 -0.042 0.804) 0.806 1.086 ( 1.060 1.193 -0.183) 1.606 1.105 ( -0.418 -2.008 -0.231) 2.064 1.124 ( 0.184 1.385 0.939) 1.684 1.159 ( 1.625 1.920 0.565) 2.578 1.197 ( 0.752 -1.435 1.021) 1.916 1.214 ( 1.956 -2.554 -1.188) 3.429 1.238 ( -1.606 0.334 -2.717) 3.173 1.288 ( -0.022 -0.000 1.232) 1.232 1.329 ( -0.277 -0.882 -0.794) 1.219 1.346 ( 0.753 -0.601 -0.843) 1.280 1.380 ( 2.031 0.039 0.521) 2.098 1.403 ( 0.334 -0.082 -0.164) 0.381 1.426 ( 0.303 -0.637 0.471) 0.848 1.437 ( -0.240 -0.931 -0.668) 1.171 1.464 ( 0.241 0.376 0.520) 0.686 1.509 ( 2.235 -0.460 0.041) 2.283 1.529 ( 3.129 0.400 0.339) 3.172 1.578 ( 0.127 -1.617 0.464) 1.687 1.604 ( 0.565 -0.611 -0.281) 0.878 1.618 ( 1.610 -3.459 -0.307) 3.828 1.620 ( 1.090 -0.518 0.338) 1.254 1.729 ( -0.086 -0.718 -0.099) 0.730 1.745 ( 1.497 -0.742 0.149) 1.677 1.774 ( 0.046 -3.255 -0.056) 3.256 1.798 ( 0.440 -1.543 -0.002) 1.604 1.829 ( -0.196 0.012 0.096) 0.219 1.863 ( 0.370 -2.508 -0.094) 2.537 2.020 ( -0.292 0.064 0.246) 0.387 2.064 ( 0.361 0.231 -0.653) 0.781 2.092 ( -0.886 1.708 -0.151) 1.930 2.112 ( -0.215 0.795 0.713) 1.089 2.175 ( -1.232 0.479 0.178) 1.334 2.183 ( -0.738 1.029 -0.252) 1.291 2.290 ( -0.692 1.419 -0.085) 1.581 2.341 ( -0.690 1.042 0.042) 1.250 2.430 ( -1.340 2.073 0.133) 2.472 2.434 ( -3.168 2.660 -0.232) 4.143 2.449 ( -0.406 1.114 0.056) 1.187 2.601 ( -0.988 1.085 0.013) 1.467 2.857 ( -0.091 -1.134 0.483) 1.236 2.862 ( 0.235 -1.011 -0.554) 1.176 2.928 ( -0.013 0.346 -0.347) 0.490 2.932 ( -0.147 -0.059 0.401) 0.431 3.167 ( 0.494 -0.213 -0.157) 0.560 3.178 ( 0.608 -0.160 0.142) 0.645 3.254 ( -0.019 -0.113 -0.033) 0.119 3.422 ( 1.904 -1.205 0.076) 2.255 3.470 ( -0.518 0.438 0.055) 0.680 3.476 ( 0.378 -0.379 0.022) 0.536 3.961 ( -1.740 0.126 -0.045) 1.745 4.074 ( 0.573 -1.277 0.050) 1.401 4.289 ( -0.107 -0.847 0.209) 0.879 4.306 ( -0.691 1.086 -0.458) 1.367 4.334 ( -0.091 0.404 0.323) 0.525 4.366 ( -0.799 1.600 -0.085) 1.791 5.296 ( -1.886 1.085 0.048) 2.176 5.329 ( -0.058 -0.002 -0.045) 0.074 5.368 ( 0.089 -0.035 0.004) 0.096 5.407 ( -0.290 0.113 -0.002) 0.311 5.793 ( -0.043 0.408 0.002) 0.411 5.794 ( -0.019 0.389 -0.011) 0.390 5.841 ( -0.019 -0.642 -0.081) 0.647 5.846 ( -0.204 -0.505 0.139) 0.562 ======================= Grid point 74 (26/42) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 0.000 -0.000 -0.000) 0.000 0.530 ( -0.000 0.000 0.000) 0.000 0.565 ( -0.000 0.000 0.000) 0.000 0.620 ( -0.000 0.000 0.000) 0.000 0.647 ( -0.000 0.000 0.000) 0.000 0.657 ( 0.000 0.000 -0.000) 0.000 0.708 ( -0.000 0.000 0.000) 0.000 0.744 ( -0.000 0.000 -0.000) 0.000 0.747 ( -0.000 0.000 0.000) 0.000 0.778 ( 0.000 0.000 0.000) 0.000 0.788 ( -0.000 0.000 0.000) 0.000 0.828 ( -0.000 0.000 0.000) 0.000 0.864 ( -0.000 0.000 0.000) 0.000 0.901 ( -0.000 0.000 0.000) 0.000 0.907 ( -0.000 0.000 0.000) 0.000 0.934 ( 0.000 0.000 0.000) 0.000 0.955 ( -0.000 0.000 0.000) 0.000 0.985 ( -0.000 0.000 -0.000) 0.000 1.014 ( -0.000 0.000 0.000) 0.000 1.051 ( -0.000 0.000 -0.000) 0.000 1.056 ( -0.000 0.000 -0.000) 0.000 1.065 ( -0.000 0.000 0.000) 0.000 1.114 ( -0.000 0.000 0.000) 0.000 1.134 ( -0.000 0.000 -0.000) 0.000 1.147 ( -0.000 0.000 -0.000) 0.000 1.208 ( -0.000 0.000 0.000) 0.000 1.231 ( -0.000 0.000 -0.000) 0.000 1.250 ( -0.000 -0.000 0.000) 0.000 1.299 ( -0.000 0.000 0.000) 0.000 1.330 ( -0.000 0.000 -0.000) 0.000 1.352 ( -0.000 0.000 0.000) 0.000 1.392 ( -0.000 0.000 0.000) 0.000 1.416 ( 0.000 -0.000 0.000) 0.000 1.417 ( -0.000 0.000 -0.000) 0.000 1.448 ( -0.000 -0.000 0.000) 0.000 1.453 ( -0.000 0.000 0.000) 0.000 1.513 ( -0.000 0.000 0.000) 0.000 1.557 ( -0.000 0.000 0.000) 0.000 1.595 ( -0.000 0.000 0.000) 0.000 1.607 ( -0.000 0.000 0.000) 0.000 1.630 ( -0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.743 ( -0.000 -0.000 0.000) 0.000 1.759 ( -0.000 0.000 0.000) 0.000 1.810 ( -0.000 -0.000 0.000) 0.000 1.811 ( 0.000 0.000 -0.000) 0.000 1.825 ( -0.000 0.000 0.000) 0.000 1.890 ( -0.000 0.000 0.000) 0.000 2.015 ( -0.000 0.000 0.000) 0.000 2.058 ( 0.000 -0.000 0.000) 0.000 2.075 ( -0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.159 ( -0.000 0.000 0.000) 0.000 2.168 ( -0.000 0.000 -0.000) 0.000 2.273 ( -0.000 0.000 0.000) 0.000 2.331 ( -0.000 0.000 0.000) 0.000 2.369 ( -0.000 0.000 0.000) 0.000 2.419 ( -0.000 0.000 0.000) 0.000 2.441 ( -0.000 0.000 0.000) 0.000 2.586 ( -0.000 0.000 0.000) 0.000 2.868 ( -0.000 0.000 0.000) 0.000 2.871 ( -0.000 0.000 -0.000) 0.000 2.924 ( -0.000 0.000 0.000) 0.000 2.933 ( -0.000 0.000 0.000) 0.000 3.171 ( -0.000 0.000 0.000) 0.000 3.182 ( -0.000 0.000 -0.000) 0.000 3.255 ( -0.000 0.000 0.000) 0.000 3.438 ( -0.000 0.000 -0.000) 0.000 3.463 ( -0.000 0.000 0.000) 0.000 3.485 ( -0.000 0.000 0.000) 0.000 3.949 ( -0.000 0.000 0.000) 0.000 4.089 ( -0.000 0.000 -0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.297 ( -0.000 0.000 0.000) 0.000 4.331 ( -0.000 0.000 0.000) 0.000 4.346 ( -0.000 0.000 -0.000) 0.000 5.276 ( -0.000 0.000 0.000) 0.000 5.328 ( -0.000 0.000 0.000) 0.000 5.369 ( -0.000 0.000 0.000) 0.000 5.405 ( -0.000 0.000 -0.000) 0.000 5.789 ( -0.000 0.000 0.000) 0.000 5.790 ( -0.000 0.000 -0.000) 0.000 5.847 ( -0.000 0.000 0.000) 0.000 5.850 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 80 (27/42) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( 6.509 0.000 -1.835) 6.763 0.337 ( 4.417 0.000 7.476) 8.684 0.342 ( 6.253 0.000 -1.466) 6.423 0.386 ( 11.177 0.000 -3.993) 11.868 0.423 ( 4.914 0.000 -13.438) 14.309 0.491 ( 1.091 0.000 8.621) 8.690 0.608 ( 0.274 0.000 7.554) 7.559 0.657 ( 6.833 0.000 -4.205) 8.023 0.713 ( 1.802 0.000 1.969) 2.669 0.733 ( 5.523 0.000 -1.179) 5.648 0.788 ( 2.081 0.000 -2.123) 2.973 0.811 ( 1.749 0.000 0.353) 1.784 0.829 ( -3.341 -0.000 1.292) 3.582 0.880 ( 1.115 0.000 -0.592) 1.263 0.934 ( 0.040 0.000 0.152) 0.157 0.976 ( 0.135 0.000 0.520) 0.537 0.987 ( -0.898 -0.000 -1.495) 1.744 1.010 ( 0.587 0.000 -0.061) 0.590 1.015 ( -0.157 -0.000 -0.081) 0.177 1.030 ( 0.507 0.000 -0.681) 0.849 1.037 ( 1.624 0.000 0.424) 1.678 1.104 ( 1.185 0.000 2.177) 2.479 1.132 ( 0.684 0.000 2.725) 2.810 1.136 ( -1.635 -0.000 0.321) 1.667 1.152 ( 0.464 0.000 -1.307) 1.387 1.165 ( 0.564 0.000 0.766) 0.951 1.213 ( -0.363 -0.000 -2.447) 2.473 1.233 ( 2.065 0.000 0.646) 2.164 1.273 ( -0.115 -0.000 0.161) 0.198 1.281 ( 0.464 0.000 -0.381) 0.600 1.342 ( 0.577 0.000 0.140) 0.594 1.364 ( -0.053 -0.000 -2.199) 2.199 1.375 ( 2.473 0.000 -0.400) 2.505 1.403 ( 1.095 0.000 -0.226) 1.118 1.414 ( 0.675 0.000 0.082) 0.680 1.464 ( 1.465 0.000 2.956) 3.298 1.523 ( -0.511 -0.000 -0.953) 1.081 1.524 ( 0.127 0.000 -1.734) 1.739 1.537 ( 0.819 0.000 -1.280) 1.519 1.560 ( 2.244 0.000 3.191) 3.901 1.569 ( 1.435 0.000 0.160) 1.444 1.604 ( 2.338 0.000 1.803) 2.953 1.651 ( -0.596 -0.000 0.282) 0.659 1.684 ( 0.237 0.000 -0.166) 0.289 1.735 ( 0.343 0.000 -0.020) 0.343 1.738 ( 0.345 0.000 -0.131) 0.369 1.785 ( -0.140 -0.000 -0.405) 0.428 1.802 ( 0.168 0.000 0.420) 0.453 2.047 ( -1.486 -0.000 0.401) 1.539 2.060 ( -0.588 -0.000 -0.930) 1.100 2.148 ( -1.660 -0.000 -0.588) 1.761 2.159 ( -0.411 -0.000 -0.104) 0.424 2.184 ( 0.197 0.000 -0.755) 0.780 2.212 ( -0.156 -0.000 1.420) 1.428 2.355 ( -0.068 -0.000 0.195) 0.206 2.368 ( 0.084 0.000 -0.336) 0.347 2.501 ( -1.668 -0.000 -0.023) 1.668 2.511 ( -1.538 -0.000 0.210) 1.552 2.620 ( -3.716 -0.000 -0.390) 3.736 2.625 ( -3.359 -0.000 0.361) 3.379 2.803 ( -0.080 -0.000 -0.277) 0.288 2.816 ( -0.319 -0.000 0.305) 0.441 2.953 ( -0.752 -0.000 0.094) 0.758 2.960 ( -1.189 -0.000 -0.715) 1.387 3.162 ( 1.216 0.000 -0.419) 1.286 3.170 ( 1.521 0.000 0.993) 1.817 3.280 ( 3.458 0.000 -0.523) 3.498 3.283 ( 2.928 0.000 0.502) 2.970 3.453 ( -0.216 -0.000 0.147) 0.261 3.455 ( -0.071 -0.000 -0.126) 0.145 3.964 ( -0.929 -0.000 -0.792) 1.221 3.996 ( -0.296 -0.000 1.046) 1.087 4.257 ( -1.042 -0.000 -1.665) 1.964 4.325 ( 1.078 0.000 2.516) 2.737 4.400 ( -2.660 -0.000 -1.668) 3.140 4.440 ( -1.265 -0.000 0.566) 1.386 5.332 ( 0.210 0.000 0.480) 0.524 5.336 ( 0.355 0.000 -0.314) 0.474 5.402 ( -1.928 -0.000 -0.031) 1.928 5.403 ( -1.951 -0.000 0.017) 1.951 5.800 ( 0.107 0.000 0.041) 0.115 5.800 ( 0.183 0.000 -0.057) 0.191 5.814 ( -0.008 -0.000 0.195) 0.195 5.823 ( 0.142 0.000 0.197) 0.243 ======================= Grid point 81 (28/42) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 5.244 0.092 0.998) 5.339 0.360 ( 7.925 1.630 -2.526) 8.476 0.411 ( 2.429 -4.152 5.053) 6.977 0.463 ( 6.148 -2.295 -6.088) 8.951 0.553 ( 2.766 -6.316 -2.416) 7.306 0.617 ( 0.759 -7.667 4.126) 8.740 0.637 ( 1.343 -2.374 2.254) 3.538 0.691 ( 5.789 1.439 -4.154) 7.269 0.734 ( 0.724 0.032 3.019) 3.105 0.790 ( 0.014 -1.606 1.308) 2.071 0.797 ( 2.261 0.908 -0.802) 2.565 0.830 ( 0.088 -0.754 -1.098) 1.335 0.874 ( 1.751 -2.881 -1.097) 3.545 0.912 ( 4.146 -2.237 0.040) 4.711 0.927 ( 1.243 0.735 -0.546) 1.544 0.960 ( -0.058 2.459 0.741) 2.569 0.970 ( -0.210 0.724 -0.000) 0.754 0.988 ( -0.873 1.022 1.797) 2.244 1.015 ( 1.349 -0.042 -0.732) 1.535 1.029 ( 0.717 0.310 -0.921) 1.207 1.059 ( 1.313 0.321 0.691) 1.518 1.101 ( 0.325 2.297 0.549) 2.384 1.118 ( 1.597 0.418 1.044) 1.953 1.141 ( -0.555 -0.207 1.152) 1.295 1.171 ( 0.794 -0.369 -0.111) 0.883 1.188 ( -0.491 -0.511 -2.112) 2.227 1.198 ( 1.368 -0.983 -0.212) 1.698 1.259 ( 2.596 0.664 0.729) 2.777 1.275 ( -0.338 -1.515 -0.663) 1.688 1.292 ( -0.240 -0.662 -0.349) 0.786 1.347 ( 0.265 0.997 1.264) 1.631 1.365 ( 1.477 -0.322 -1.606) 2.205 1.407 ( 2.200 0.858 0.468) 2.408 1.416 ( 3.166 -0.533 -0.451) 3.242 1.435 ( 1.711 -1.638 0.534) 2.428 1.463 ( 1.038 2.318 1.286) 2.846 1.496 ( 0.266 0.477 -1.374) 1.479 1.522 ( -0.645 -0.111 -1.534) 1.667 1.548 ( 1.024 -0.170 -0.381) 1.106 1.578 ( 1.929 0.610 1.333) 2.423 1.587 ( 2.580 -0.250 -0.052) 2.593 1.619 ( 1.479 0.560 1.098) 1.925 1.672 ( 0.087 -1.996 0.562) 2.076 1.712 ( 0.185 -2.683 -0.015) 2.689 1.734 ( 0.155 0.243 -0.172) 0.336 1.736 ( 0.532 0.333 0.038) 0.629 1.792 ( -0.209 -1.030 -0.133) 1.060 1.811 ( 0.126 -0.814 0.087) 0.828 2.032 ( -0.450 0.591 0.643) 0.982 2.057 ( -0.419 -0.447 -0.355) 0.708 2.125 ( -1.865 0.122 -0.595) 1.961 2.144 ( -1.320 0.764 -0.673) 1.667 2.189 ( -1.125 -0.174 -0.434) 1.218 2.208 ( -0.076 0.444 1.166) 1.250 2.341 ( -0.228 1.282 0.231) 1.323 2.370 ( -0.434 0.061 -0.175) 0.472 2.474 ( -1.786 1.102 0.121) 2.102 2.487 ( -1.865 0.753 0.102) 2.014 2.545 ( -5.239 2.627 -0.189) 5.864 2.606 ( -4.112 -0.860 0.067) 4.201 2.812 ( 0.132 -1.036 0.132) 1.052 2.821 ( -0.304 -0.983 -0.165) 1.042 2.941 ( -0.570 0.568 0.325) 0.868 2.946 ( -0.421 0.468 -0.685) 0.930 3.171 ( 1.336 0.269 -0.269) 1.389 3.181 ( 1.214 0.310 0.460) 1.335 3.280 ( 3.072 1.766 -0.052) 3.544 3.358 ( 4.023 -2.512 0.029) 4.743 3.457 ( -0.282 -0.598 0.171) 0.683 3.466 ( -0.742 -0.917 0.119) 1.186 3.954 ( -1.282 -0.157 -0.281) 1.321 4.010 ( -0.548 -1.919 0.430) 2.042 4.253 ( -0.655 -0.847 -0.838) 1.360 4.338 ( -0.118 -0.087 2.531) 2.535 4.360 ( -2.025 1.356 -1.939) 3.115 4.417 ( -1.712 1.064 0.097) 2.018 5.329 ( -0.957 0.541 0.458) 1.191 5.333 ( -0.293 0.318 -0.415) 0.599 5.372 ( -1.233 0.420 0.030) 1.303 5.395 ( -2.031 -0.738 -0.024) 2.161 5.805 ( 0.033 -0.248 -0.055) 0.256 5.808 ( -0.030 -0.144 0.054) 0.156 5.814 ( 0.097 -0.262 0.052) 0.284 5.823 ( -0.200 -0.250 0.123) 0.343 ======================= Grid point 82 (29/42) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 4.612 -3.491 1.724) 6.035 0.436 ( 5.803 -2.692 -1.741) 6.630 0.506 ( 0.378 -3.844 1.625) 4.190 0.554 ( 3.706 -4.064 -2.203) 5.925 0.633 ( 1.114 -2.514 2.402) 3.651 0.685 ( 2.767 -0.574 -2.888) 4.040 0.701 ( -0.107 0.903 1.184) 1.493 0.723 ( 1.004 -3.007 -0.609) 3.228 0.768 ( 0.313 -1.629 -0.700) 1.801 0.800 ( 1.016 2.753 -0.431) 2.966 0.808 ( 2.049 -0.987 0.147) 2.279 0.823 ( 0.090 -1.102 0.788) 1.358 0.871 ( -0.529 4.026 -0.411) 4.081 0.910 ( 0.795 1.705 -0.064) 1.882 0.932 ( -0.684 -1.152 1.519) 2.025 0.956 ( 1.829 2.073 1.030) 2.951 0.975 ( -0.559 -1.446 0.112) 1.555 1.001 ( -0.238 -1.100 0.751) 1.353 1.036 ( 2.369 -0.245 -0.295) 2.400 1.047 ( 0.157 2.828 -1.098) 3.037 1.052 ( 0.007 -0.852 -0.600) 1.042 1.067 ( 0.903 -0.727 0.510) 1.267 1.131 ( 2.029 1.135 0.053) 2.325 1.151 ( -0.023 1.142 -1.534) 1.913 1.155 ( -0.385 -1.789 1.748) 2.530 1.194 ( 0.067 1.311 -0.493) 1.402 1.218 ( 2.016 -0.238 -1.112) 2.314 1.266 ( 2.668 2.195 0.997) 3.596 1.295 ( -0.481 -0.692 -0.932) 1.256 1.309 ( 0.403 -1.476 -0.531) 1.620 1.338 ( 1.438 0.345 1.969) 2.462 1.392 ( 1.184 -0.935 -0.410) 1.563 1.405 ( 1.151 0.176 -0.243) 1.190 1.433 ( 1.081 0.762 -0.385) 1.377 1.444 ( 0.499 1.281 -0.267) 1.400 1.477 ( 1.165 0.601 0.729) 1.500 1.508 ( -1.496 -0.206 -0.161) 1.519 1.535 ( 3.340 -3.919 0.424) 5.167 1.558 ( 0.923 0.495 0.088) 1.051 1.605 ( 3.029 -1.191 -0.575) 3.305 1.609 ( 1.290 0.301 -0.082) 1.328 1.627 ( 1.213 -0.096 0.336) 1.263 1.720 ( 0.442 -2.247 0.284) 2.308 1.728 ( -0.102 -0.171 -0.392) 0.440 1.745 ( 1.459 -1.376 0.023) 2.006 1.768 ( 0.676 -2.682 0.245) 2.777 1.812 ( -0.355 -1.606 -0.355) 1.682 1.829 ( 0.179 -1.286 -0.087) 1.301 2.023 ( -0.067 0.375 0.914) 0.990 2.066 ( 0.641 -0.465 -0.130) 0.803 2.099 ( -1.919 0.729 -1.197) 2.377 2.122 ( -0.397 0.354 1.158) 1.275 2.167 ( -1.876 0.498 -0.779) 2.092 2.195 ( -0.496 1.192 -0.024) 1.291 2.315 ( -0.020 1.589 0.351) 1.627 2.349 ( -1.553 1.122 0.089) 1.918 2.438 ( -3.241 1.610 -0.326) 3.633 2.451 ( -2.627 2.416 0.325) 3.584 2.458 ( -1.334 0.872 -0.109) 1.597 2.577 ( -4.338 -0.637 -0.001) 4.384 2.836 ( 0.059 -1.470 0.307) 1.503 2.841 ( 0.018 -1.530 -0.372) 1.574 2.930 ( -0.324 0.221 0.162) 0.425 2.934 ( -0.125 0.468 -0.171) 0.514 3.177 ( 1.202 0.363 -0.144) 1.263 3.187 ( 0.906 0.264 0.161) 0.957 3.281 ( 3.005 1.559 -0.016) 3.385 3.420 ( 1.776 -1.132 0.037) 2.106 3.463 ( -0.812 -0.332 0.224) 0.905 3.474 ( 0.680 -0.673 -0.186) 0.975 3.945 ( -1.130 -0.276 -0.041) 1.164 4.043 ( -0.589 -2.407 0.065) 2.479 4.268 ( -0.267 -1.443 0.076) 1.470 4.312 ( -2.292 0.854 -0.623) 2.524 4.343 ( 0.596 0.650 0.763) 1.166 4.377 ( -1.780 1.549 -0.254) 2.373 5.293 ( -2.219 0.949 0.009) 2.414 5.330 ( 0.077 0.115 -0.007) 0.139 5.367 ( -0.012 -0.112 0.009) 0.113 5.390 ( -1.893 -0.826 -0.006) 2.065 5.801 ( -0.039 0.518 -0.094) 0.528 5.802 ( -0.032 0.519 0.098) 0.529 5.828 ( 0.071 -0.943 -0.029) 0.946 5.832 ( -0.190 -0.850 0.062) 0.873 ======================= Grid point 83 (30/42) ======================= q-point: ( 0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 4.898 -3.716 0.232) 6.152 0.522 ( 1.879 -3.050 -0.961) 3.709 0.551 ( -0.199 -1.010 1.215) 1.593 0.625 ( 0.495 -1.255 0.120) 1.355 0.660 ( 1.185 0.334 1.906) 2.269 0.691 ( 1.463 1.539 -1.614) 2.667 0.732 ( 4.075 0.098 1.796) 4.454 0.740 ( 1.028 0.437 -2.418) 2.664 0.752 ( -0.287 0.191 -1.111) 1.164 0.785 ( 0.239 0.215 1.184) 1.227 0.799 ( -0.581 2.170 1.060) 2.484 0.841 ( 1.990 0.866 -0.965) 2.375 0.853 ( -0.638 -2.428 -0.832) 2.644 0.896 ( 1.257 1.294 -0.067) 1.806 0.913 ( -1.104 1.016 0.514) 1.586 0.958 ( -0.329 0.361 0.295) 0.571 0.971 ( -1.138 1.315 0.187) 1.749 0.986 ( -0.201 2.868 0.435) 2.907 1.010 ( 0.428 -0.329 -1.251) 1.363 1.047 ( 0.691 -0.700 0.934) 1.356 1.067 ( -0.363 1.380 1.263) 1.905 1.076 ( 0.177 0.495 -0.679) 0.859 1.120 ( 0.840 0.751 -0.533) 1.247 1.144 ( 1.136 0.488 -0.423) 1.307 1.162 ( -0.021 0.926 -1.763) 1.991 1.212 ( 0.950 -2.521 0.959) 2.859 1.223 ( 1.275 1.209 -0.297) 1.782 1.263 ( 2.413 0.902 0.961) 2.749 1.294 ( -0.816 -0.322 0.114) 0.885 1.330 ( 0.939 -0.394 0.646) 1.206 1.351 ( 0.216 -0.108 -0.547) 0.598 1.391 ( -0.992 0.469 0.090) 1.101 1.423 ( -0.434 1.385 -0.449) 1.519 1.429 ( 1.288 -0.314 0.227) 1.345 1.439 ( 1.370 -0.498 0.244) 1.478 1.464 ( -0.717 0.842 -0.332) 1.154 1.505 ( -1.605 -0.785 0.307) 1.813 1.544 ( -1.850 0.749 0.053) 1.997 1.599 ( 1.343 -0.536 0.433) 1.510 1.606 ( 0.221 0.483 -0.366) 0.645 1.637 ( 0.802 0.337 0.123) 0.878 1.669 ( 2.215 -1.635 -0.603) 2.819 1.725 ( -0.239 -0.583 0.785) 1.006 1.755 ( -0.043 -1.629 -0.705) 1.776 1.792 ( 0.754 -1.715 0.094) 1.876 1.808 ( 0.081 -1.159 -0.478) 1.256 1.827 ( 0.681 -0.167 0.097) 0.708 1.861 ( -0.432 -2.359 0.077) 2.399 2.020 ( 0.013 0.290 1.215) 1.249 2.068 ( -0.554 0.897 -0.275) 1.090 2.074 ( 0.349 0.147 -1.258) 1.314 2.124 ( 0.129 0.798 0.654) 1.040 2.154 ( -0.222 -1.028 0.630) 1.226 2.167 ( -0.378 0.952 -1.033) 1.454 2.293 ( 0.762 1.492 0.696) 1.814 2.325 ( -0.589 -0.179 -0.412) 0.741 2.371 ( -1.819 0.986 -0.013) 2.069 2.420 ( -0.886 0.663 0.262) 1.137 2.440 ( -0.694 0.322 -0.188) 0.788 2.554 ( -3.855 -1.454 -0.001) 4.120 2.859 ( 0.053 -1.076 0.471) 1.176 2.863 ( 0.158 -1.025 -0.507) 1.154 2.926 ( -0.015 0.154 -0.441) 0.467 2.929 ( -0.268 -0.102 0.489) 0.566 3.180 ( 0.767 0.471 -0.074) 0.903 3.188 ( 0.401 0.398 0.064) 0.569 3.284 ( 3.032 1.586 -0.006) 3.422 3.435 ( -0.169 -0.197 0.053) 0.265 3.460 ( -0.292 -0.126 0.022) 0.318 3.486 ( 0.047 0.065 -0.103) 0.131 3.948 ( 0.513 -0.534 -0.002) 0.740 4.070 ( -1.041 -1.596 0.021) 1.905 4.284 ( -0.603 -0.501 -0.668) 1.030 4.296 ( -0.032 -0.798 0.963) 1.251 4.332 ( -0.556 0.896 -0.700) 1.266 4.343 ( -1.055 0.486 0.381) 1.223 5.273 ( -0.319 -0.172 -0.024) 0.363 5.330 ( 0.079 0.031 0.021) 0.087 5.368 ( -0.120 -0.046 0.006) 0.129 5.388 ( -1.594 -0.964 -0.002) 1.863 5.792 ( -0.015 0.370 -0.035) 0.372 5.794 ( -0.018 0.381 0.038) 0.383 5.841 ( 0.020 -0.613 0.010) 0.613 5.844 ( -0.011 -0.617 -0.012) 0.617 ======================= Grid point 84 (31/42) ======================= q-point: (-0.38 0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 1.423 3.916 1.701) 4.500 0.557 ( -0.002 1.220 0.150) 1.229 0.589 ( 3.169 -3.072 -0.892) 4.503 0.633 ( 1.001 3.149 0.676) 3.373 0.644 ( 0.272 -0.705 -0.015) 0.755 0.678 ( 1.856 2.108 -2.426) 3.711 0.703 ( -1.111 2.642 0.037) 2.866 0.731 ( -0.372 0.193 0.692) 0.809 0.776 ( 1.870 -1.046 2.777) 3.508 0.796 ( 1.742 0.984 -1.092) 2.279 0.823 ( 1.233 -1.667 0.840) 2.237 0.829 ( 2.154 2.106 0.009) 3.012 0.867 ( -0.153 0.043 -1.076) 1.088 0.883 ( -1.416 0.084 -0.226) 1.436 0.900 ( 0.175 0.037 -2.662) 2.668 0.930 ( -0.753 0.695 1.018) 1.444 0.959 ( -0.053 -1.974 0.491) 2.035 0.980 ( -0.713 -0.498 1.572) 1.796 1.015 ( 1.447 1.198 -1.101) 2.177 1.025 ( -2.698 0.442 1.038) 2.924 1.049 ( -0.634 1.079 -1.892) 2.268 1.082 ( 1.457 -0.697 0.876) 1.837 1.112 ( 0.500 1.067 -0.311) 1.219 1.128 ( -0.637 0.804 -1.225) 1.598 1.139 ( 0.564 1.735 -1.378) 2.287 1.221 ( 0.729 1.739 1.505) 2.412 1.244 ( -0.072 0.882 1.182) 1.476 1.265 ( 1.247 0.688 0.908) 1.689 1.293 ( 0.512 -0.075 -0.183) 0.548 1.334 ( -1.156 0.255 0.428) 1.259 1.344 ( -0.628 0.351 -0.432) 0.840 1.369 ( -0.590 0.457 -0.070) 0.750 1.408 ( 1.125 0.044 1.024) 1.522 1.436 ( -1.305 0.809 -1.451) 2.112 1.449 ( -0.351 -0.334 0.304) 0.572 1.453 ( -1.256 0.199 0.187) 1.285 1.475 ( -5.248 0.446 0.407) 5.283 1.507 ( -0.779 0.612 -0.855) 1.308 1.595 ( 0.467 0.782 -0.478) 1.029 1.608 ( -0.069 0.362 0.276) 0.460 1.628 ( 0.038 1.251 -0.234) 1.273 1.663 ( -0.722 2.242 -0.113) 2.358 1.737 ( -0.392 -0.084 0.619) 0.738 1.753 ( -0.500 1.277 -0.298) 1.403 1.811 ( 0.026 0.295 0.187) 0.350 1.817 ( 0.534 0.229 -0.248) 0.632 1.826 ( 0.378 0.386 -0.099) 0.549 1.879 ( -1.162 -0.082 0.042) 1.165 2.024 ( 0.617 -0.060 1.125) 1.284 2.056 ( -0.435 -0.156 -0.180) 0.496 2.076 ( 0.541 -0.565 -0.585) 0.976 2.105 ( -0.526 0.449 -0.627) 0.933 2.168 ( 0.829 -1.102 -0.297) 1.410 2.176 ( 0.352 -0.665 0.368) 0.838 2.291 ( 1.589 0.155 0.631) 1.717 2.331 ( 0.111 -0.627 -0.434) 0.771 2.407 ( 3.395 -3.459 0.036) 4.847 2.415 ( -0.364 -1.008 0.516) 1.190 2.432 ( -0.797 -0.540 -0.401) 1.043 2.558 ( -2.882 -2.867 -0.017) 4.065 2.869 ( 0.172 0.138 -0.252) 0.335 2.872 ( -0.048 0.118 0.250) 0.280 2.925 ( 0.067 -0.101 -0.013) 0.121 2.930 ( -0.193 -0.142 0.025) 0.241 3.175 ( 0.231 0.699 0.048) 0.738 3.181 ( -0.125 0.621 -0.037) 0.634 3.286 ( 3.117 1.719 0.020) 3.560 3.422 ( -2.075 1.030 -0.046) 2.317 3.464 ( 0.135 -0.445 0.026) 0.466 3.476 ( -0.542 0.157 -0.084) 0.571 3.973 ( 2.317 -0.726 0.042) 2.429 4.072 ( -1.716 -0.237 -0.039) 1.733 4.293 ( 0.249 -0.698 -0.119) 0.751 4.304 ( 0.406 0.323 0.202) 0.556 4.325 ( -0.493 -0.645 -0.105) 0.819 4.339 ( -0.692 -1.271 0.016) 1.447 5.293 ( 1.631 -1.259 -0.044) 2.061 5.331 ( 0.158 0.003 0.044) 0.164 5.367 ( -0.219 -0.018 0.001) 0.220 5.391 ( -1.323 -1.079 -0.001) 1.707 5.790 ( 0.028 -0.039 -0.025) 0.054 5.791 ( -0.005 -0.019 0.031) 0.037 5.847 ( 0.067 -0.024 0.100) 0.123 5.850 ( 0.068 -0.103 -0.125) 0.175 ======================= Grid point 85 (32/42) ======================= q-point: (-0.25 0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 3.366 6.228 -0.786) 7.123 0.496 ( -0.175 5.427 0.749) 5.481 0.550 ( -0.935 7.154 2.961) 7.799 0.571 ( -1.046 6.010 -2.458) 6.577 0.659 ( 0.409 0.640 1.861) 2.010 0.670 ( 0.289 0.083 -0.314) 0.435 0.707 ( 3.445 -1.889 -3.016) 4.953 0.742 ( -0.853 -1.055 0.468) 1.435 0.770 ( 2.233 1.588 -0.756) 2.842 0.805 ( -0.231 1.743 0.848) 1.952 0.819 ( -0.053 2.511 2.458) 3.514 0.842 ( 0.393 -0.171 0.076) 0.435 0.851 ( -1.016 0.265 0.898) 1.382 0.878 ( 0.040 -1.985 -0.915) 2.186 0.899 ( 0.273 1.207 -1.982) 2.336 0.923 ( -1.812 0.259 1.110) 2.141 0.960 ( -0.462 0.350 -0.956) 1.118 0.981 ( -2.347 0.854 -0.584) 2.565 1.001 ( -0.219 1.257 2.288) 2.620 1.018 ( 0.006 -0.362 -1.892) 1.927 1.043 ( 1.156 -0.654 0.501) 1.420 1.078 ( -1.083 1.508 -0.250) 1.873 1.114 ( 0.172 -0.378 -1.597) 1.650 1.124 ( 1.488 -0.289 0.566) 1.618 1.134 ( 0.013 -2.629 -1.447) 3.001 1.160 ( -2.336 2.257 0.299) 3.262 1.217 ( 1.036 1.672 1.715) 2.610 1.268 ( -0.938 0.702 -0.217) 1.191 1.296 ( 0.587 1.359 0.816) 1.690 1.320 ( -0.453 0.697 -0.249) 0.868 1.332 ( -0.911 -0.249 0.590) 1.114 1.347 ( -4.241 1.116 0.687) 4.439 1.375 ( 1.100 -0.066 0.333) 1.151 1.404 ( -1.176 0.943 -0.889) 1.750 1.450 ( 0.924 1.540 -0.550) 1.879 1.456 ( -0.257 -0.423 0.061) 0.498 1.464 ( 0.043 -1.330 0.459) 1.408 1.491 ( -1.942 -0.620 -0.371) 2.072 1.578 ( 0.091 1.769 -0.028) 1.771 1.590 ( -1.244 1.799 -0.345) 2.214 1.596 ( 0.208 1.758 0.118) 1.774 1.607 ( -0.544 2.875 -0.121) 2.929 1.723 ( -0.206 0.837 -0.147) 0.874 1.727 ( -0.512 0.915 0.239) 1.075 1.789 ( 0.986 2.624 0.172) 2.809 1.798 ( 0.141 2.269 0.241) 2.286 1.826 ( 0.093 0.406 -0.242) 0.482 1.846 ( -1.344 1.817 -0.382) 2.292 2.033 ( 1.009 -0.163 0.658) 1.216 2.055 ( -0.836 -0.280 -0.362) 0.953 2.110 ( 0.999 -2.374 -0.316) 2.594 2.118 ( 0.011 -1.987 0.447) 2.037 2.187 ( 0.392 -0.262 -0.175) 0.503 2.192 ( 0.073 -0.867 -0.342) 0.935 2.315 ( 1.539 -0.850 0.408) 1.805 2.341 ( -0.793 -0.819 -0.141) 1.149 2.438 ( 0.544 -2.038 0.023) 2.109 2.448 ( -0.286 -2.019 -0.134) 2.044 2.521 ( 4.366 -4.436 0.159) 6.226 2.588 ( -2.320 -3.455 -0.080) 4.163 2.858 ( 0.196 1.190 -0.531) 1.318 2.860 ( -0.234 1.159 0.545) 1.302 2.929 ( 0.074 -0.361 0.095) 0.381 2.931 ( -0.053 -0.217 -0.085) 0.239 3.163 ( -0.043 0.737 0.201) 0.765 3.167 ( -0.380 0.673 -0.176) 0.793 3.286 ( 3.208 1.817 0.075) 3.688 3.361 ( -4.077 2.283 -0.108) 4.674 3.475 ( 0.281 -0.409 0.444) 0.666 3.480 ( 0.185 -0.601 -0.601) 0.870 4.005 ( 2.544 0.079 0.185) 2.552 4.050 ( -1.924 0.741 -0.213) 2.072 4.296 ( 0.512 0.437 0.279) 0.728 4.307 ( -0.468 -0.188 -0.238) 0.558 4.346 ( 1.171 -1.913 0.031) 2.243 4.366 ( -0.671 -2.394 -0.059) 2.487 5.328 ( 1.032 -0.625 -0.155) 1.216 5.333 ( 0.239 -0.107 0.158) 0.307 5.372 ( 0.894 -0.727 -0.010) 1.152 5.398 ( -1.227 -1.114 0.005) 1.657 5.794 ( 0.053 -0.421 -0.057) 0.428 5.794 ( -0.013 -0.416 0.069) 0.422 5.844 ( 0.150 0.595 0.321) 0.693 5.848 ( 0.019 0.452 -0.402) 0.605 ======================= Grid point 86 (33/42) ======================= q-point: (-0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 4.339 6.589 -4.474) 9.069 0.379 ( -4.339 6.589 4.474) 9.069 0.421 ( -2.497 8.906 -3.146) 9.770 0.421 ( 2.497 8.906 3.146) 9.770 0.637 ( 0.441 3.125 -4.126) 5.194 0.637 ( -0.441 3.125 4.126) 5.194 0.711 ( 1.222 6.631 -5.994) 9.021 0.711 ( -1.222 6.631 5.994) 9.021 0.739 ( 1.905 2.636 -3.480) 4.763 0.739 ( -1.905 2.636 3.480) 4.763 0.820 ( -0.206 -0.515 -2.434) 2.497 0.820 ( 0.206 -0.515 2.434) 2.497 0.854 ( -1.516 0.721 -0.506) 1.753 0.854 ( 1.516 0.721 0.506) 1.753 0.912 ( -1.419 -1.273 -2.026) 2.782 0.912 ( 1.419 -1.273 2.026) 2.782 0.961 ( -0.843 -0.469 -1.223) 1.558 0.961 ( 0.843 -0.469 1.223) 1.558 1.005 ( -0.600 -0.824 -0.485) 1.129 1.005 ( 0.600 -0.824 0.485) 1.129 1.056 ( 0.586 0.612 -1.322) 1.571 1.056 ( -0.586 0.612 1.322) 1.571 1.114 ( -2.064 0.161 0.495) 2.129 1.114 ( 2.064 0.161 -0.495) 2.129 1.170 ( -0.237 -0.753 -1.269) 1.495 1.170 ( 0.237 -0.753 1.269) 1.495 1.239 ( -2.348 -1.040 -1.853) 3.167 1.239 ( 2.348 -1.040 1.853) 3.167 1.298 ( -2.307 0.587 -0.831) 2.522 1.298 ( 2.307 0.587 0.831) 2.522 1.324 ( 0.226 0.122 -0.581) 0.636 1.324 ( -0.226 0.122 0.581) 0.636 1.391 ( -0.951 -0.688 -1.232) 1.702 1.391 ( 0.951 -0.688 1.232) 1.702 1.423 ( -1.309 2.014 -0.436) 2.441 1.423 ( 1.309 2.014 0.436) 2.441 1.501 ( -0.405 -1.507 0.004) 1.561 1.501 ( 0.405 -1.507 -0.004) 1.561 1.543 ( -1.379 2.273 0.333) 2.679 1.543 ( 1.379 2.273 -0.333) 2.679 1.573 ( -0.613 0.907 -1.460) 1.825 1.573 ( 0.613 0.907 1.460) 1.825 1.715 ( 0.121 0.374 -0.244) 0.462 1.715 ( -0.121 0.374 0.244) 0.462 1.751 ( -0.182 2.652 -0.653) 2.738 1.751 ( 0.182 2.652 0.653) 2.738 1.814 ( 0.109 1.043 -0.344) 1.104 1.814 ( -0.109 1.043 0.344) 1.104 2.052 ( -0.933 -0.544 -0.718) 1.297 2.052 ( 0.933 -0.544 0.718) 1.297 2.154 ( 0.264 -1.885 -1.525) 2.438 2.154 ( -0.264 -1.885 1.525) 2.438 2.192 ( 0.022 0.201 -0.463) 0.505 2.192 ( -0.022 0.201 0.463) 0.505 2.345 ( -0.821 -0.990 -0.496) 1.379 2.345 ( 0.821 -0.990 0.496) 1.379 2.481 ( -0.259 -2.179 -0.127) 2.198 2.481 ( 0.259 -2.179 0.127) 2.198 2.618 ( -1.978 -2.799 -0.572) 3.474 2.618 ( 1.978 -2.799 0.572) 3.474 2.836 ( 0.266 1.380 -0.265) 1.430 2.836 ( -0.266 1.380 0.265) 1.430 2.940 ( 0.356 -0.841 -0.875) 1.265 2.940 ( -0.356 -0.841 0.875) 1.265 3.154 ( -0.075 0.448 -0.371) 0.587 3.154 ( 0.075 0.448 0.371) 0.587 3.286 ( -2.816 1.927 -0.420) 3.438 3.286 ( 2.816 1.927 0.420) 3.438 3.483 ( -0.329 0.128 -1.313) 1.360 3.483 ( 0.329 0.128 1.313) 1.360 4.015 ( -1.091 1.169 -1.052) 1.914 4.015 ( 1.091 1.169 1.052) 1.914 4.298 ( -0.991 0.292 -1.107) 1.515 4.298 ( 0.991 0.292 1.107) 1.515 4.397 ( -1.122 -2.299 -0.431) 2.594 4.397 ( 1.122 -2.299 0.431) 2.594 5.333 ( -0.297 0.125 -0.005) 0.323 5.333 ( 0.297 0.125 0.005) 0.323 5.404 ( -1.322 -1.051 0.014) 1.689 5.404 ( 1.322 -1.051 -0.014) 1.689 5.803 ( 0.055 -0.563 -0.117) 0.577 5.803 ( -0.055 -0.563 0.117) 0.577 5.833 ( -0.223 1.052 -0.719) 1.294 5.833 ( 0.223 1.052 0.719) 1.294 ======================= Grid point 90 (34/42) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 6.459 0.000 -1.244) 6.578 0.423 ( 2.764 0.000 1.636) 3.212 0.450 ( 5.228 0.000 -6.788) 8.568 0.467 ( 5.013 0.000 3.095) 5.892 0.524 ( 2.654 0.000 -0.789) 2.768 0.547 ( 2.088 0.000 2.094) 2.957 0.643 ( 2.209 0.000 1.467) 2.652 0.751 ( 2.488 0.000 -3.474) 4.274 0.757 ( 2.393 0.000 2.150) 3.217 0.757 ( -2.472 -0.000 3.058) 3.932 0.818 ( 0.515 0.000 -0.334) 0.614 0.839 ( 1.700 0.000 -1.373) 2.185 0.881 ( 5.542 0.000 0.555) 5.570 0.916 ( 2.300 0.000 -0.024) 2.301 0.933 ( -0.092 -0.000 -1.257) 1.260 0.966 ( -1.421 -0.000 0.858) 1.660 0.984 ( 1.903 0.000 -0.119) 1.906 1.010 ( -0.319 -0.000 0.066) 0.326 1.020 ( 0.170 0.000 1.422) 1.432 1.041 ( 0.305 0.000 -0.892) 0.943 1.074 ( -0.258 -0.000 -0.478) 0.543 1.118 ( -0.018 -0.000 -0.800) 0.801 1.128 ( 1.517 0.000 1.851) 2.393 1.146 ( 2.389 0.000 -1.025) 2.600 1.180 ( 0.946 0.000 -2.340) 2.524 1.189 ( 1.567 0.000 0.918) 1.816 1.207 ( 2.615 0.000 0.806) 2.736 1.250 ( -1.344 -0.000 -0.361) 1.392 1.294 ( 0.773 0.000 0.692) 1.037 1.295 ( 3.304 0.000 0.617) 3.361 1.373 ( 2.165 0.000 -0.137) 2.169 1.379 ( 1.990 0.000 1.066) 2.257 1.422 ( 1.739 0.000 -1.335) 2.193 1.437 ( 3.438 0.000 -0.270) 3.449 1.453 ( 3.056 0.000 1.151) 3.265 1.496 ( 0.619 0.000 -0.903) 1.094 1.509 ( 0.113 0.000 -0.002) 0.113 1.516 ( 0.338 0.000 -1.214) 1.260 1.545 ( 0.722 0.000 -0.106) 0.730 1.605 ( 1.780 0.000 1.300) 2.204 1.609 ( 2.380 0.000 0.023) 2.380 1.644 ( 1.171 0.000 0.333) 1.217 1.656 ( 0.607 0.000 0.678) 0.911 1.688 ( 0.349 0.000 -0.333) 0.483 1.738 ( -0.201 -0.000 -0.302) 0.363 1.741 ( 0.230 0.000 0.008) 0.230 1.784 ( 0.165 0.000 -0.008) 0.165 1.802 ( -0.067 -0.000 -0.311) 0.318 2.043 ( -0.581 -0.000 -0.972) 1.132 2.043 ( 0.396 0.000 2.118) 2.155 2.103 ( -2.350 -0.000 -0.375) 2.379 2.135 ( -1.833 -0.000 -0.677) 1.954 2.174 ( -0.984 -0.000 -0.931) 1.355 2.212 ( -0.365 -0.000 0.778) 0.859 2.354 ( -1.484 -0.000 -0.915) 1.743 2.360 ( 0.100 0.000 1.175) 1.179 2.468 ( -1.645 -0.000 0.356) 1.683 2.470 ( -2.753 -0.000 -0.345) 2.775 2.527 ( -5.334 -0.000 -0.214) 5.338 2.542 ( -5.180 -0.000 0.174) 5.183 2.806 ( 0.280 0.000 0.064) 0.287 2.807 ( -0.462 -0.000 -0.082) 0.470 2.941 ( -0.405 -0.000 -0.633) 0.752 2.944 ( -0.422 -0.000 0.407) 0.586 3.185 ( 1.327 0.000 -0.216) 1.345 3.195 ( 0.875 0.000 0.328) 0.935 3.350 ( 3.618 0.000 0.516) 3.655 3.359 ( 4.536 0.000 -0.523) 4.566 3.451 ( -0.161 -0.000 0.315) 0.354 3.453 ( -0.015 -0.000 -0.301) 0.301 3.946 ( -0.682 -0.000 -0.310) 0.749 3.979 ( -1.675 -0.000 0.424) 1.728 4.238 ( -0.454 -0.000 -0.751) 0.877 4.318 ( -3.752 -0.000 1.452) 4.023 4.368 ( 1.054 0.000 -1.008) 1.458 4.410 ( -1.737 -0.000 0.193) 1.748 5.325 ( -1.767 -0.000 0.568) 1.857 5.327 ( -1.788 -0.000 -0.552) 1.871 5.366 ( -1.083 -0.000 0.088) 1.086 5.366 ( -1.002 -0.000 -0.092) 1.007 5.803 ( 0.192 0.000 0.030) 0.195 5.804 ( 0.254 0.000 -0.059) 0.261 5.815 ( -0.049 -0.000 0.177) 0.183 5.821 ( -0.200 -0.000 -0.144) 0.246 ======================= Grid point 91 (35/42) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 7.111 1.623 0.114) 7.295 0.442 ( 0.874 -2.490 2.351) 3.534 0.480 ( 3.689 -0.233 -1.168) 3.877 0.534 ( 3.117 -1.934 -2.650) 4.526 0.586 ( 2.374 -4.384 -1.968) 5.360 0.643 ( 0.130 -5.843 3.871) 7.010 0.675 ( 2.026 -0.859 -0.163) 2.207 0.742 ( 0.607 0.267 0.310) 0.732 0.756 ( 0.808 0.181 -0.274) 0.872 0.793 ( 0.039 -1.256 0.205) 1.274 0.835 ( -0.087 -0.869 -0.209) 0.898 0.850 ( 2.324 0.107 0.048) 2.327 0.884 ( 1.082 1.383 -0.422) 1.806 0.927 ( -0.266 -0.205 -0.705) 0.781 0.938 ( -2.404 1.171 1.060) 2.877 0.960 ( -2.078 2.133 0.820) 3.088 0.980 ( 1.128 -1.266 1.317) 2.147 1.016 ( 3.095 0.221 -0.150) 3.106 1.037 ( 1.729 -1.079 0.120) 2.042 1.043 ( 1.033 -0.268 -1.953) 2.226 1.057 ( -1.250 -0.011 -0.407) 1.314 1.102 ( -0.528 0.853 -1.831) 2.088 1.137 ( 1.323 0.632 1.082) 1.822 1.166 ( 0.976 2.663 1.088) 3.037 1.181 ( 1.352 0.706 -0.012) 1.526 1.210 ( 2.302 -0.756 -2.497) 3.479 1.234 ( 1.770 -0.412 0.831) 1.998 1.270 ( 1.425 -1.632 -0.349) 2.194 1.301 ( 1.295 -0.162 0.428) 1.373 1.322 ( 3.086 0.703 0.740) 3.251 1.385 ( 2.470 2.072 3.260) 4.585 1.392 ( 1.661 -0.509 -0.882) 1.948 1.437 ( 0.463 1.519 -0.758) 1.760 1.441 ( 0.747 1.133 -1.351) 1.915 1.475 ( 0.726 1.229 0.496) 1.511 1.496 ( 0.780 0.832 -1.032) 1.538 1.513 ( 2.037 0.409 0.239) 2.091 1.524 ( 3.364 -1.272 0.843) 3.694 1.568 ( 0.955 -0.602 0.487) 1.229 1.621 ( 1.872 0.154 0.149) 1.884 1.632 ( 1.868 0.263 -0.059) 1.888 1.640 ( 1.059 0.415 -0.364) 1.194 1.689 ( 1.262 -2.191 -0.312) 2.547 1.714 ( -0.075 -2.430 -0.466) 2.475 1.730 ( -0.508 0.209 0.038) 0.550 1.748 ( 0.527 -0.705 -0.027) 0.880 1.792 ( 0.447 -0.770 0.162) 0.905 1.811 ( 0.203 -0.987 -0.425) 1.094 2.032 ( -0.044 0.405 0.141) 0.431 2.062 ( 0.704 -0.740 1.335) 1.681 2.082 ( -2.117 0.010 -0.091) 2.119 2.116 ( -1.331 -0.329 -0.054) 1.372 2.156 ( -1.508 0.567 -1.200) 2.009 2.206 ( -0.335 0.473 0.095) 0.588 2.328 ( -1.659 0.581 -0.505) 1.829 2.355 ( -0.742 0.904 1.152) 1.642 2.424 ( -4.520 1.343 -0.576) 4.750 2.453 ( -1.719 0.388 0.179) 1.772 2.462 ( -1.859 1.374 0.033) 2.312 2.512 ( -5.325 -1.218 -0.019) 5.462 2.814 ( -0.150 -1.141 -0.239) 1.176 2.817 ( 0.094 -1.036 0.219) 1.063 2.933 ( -0.223 0.389 -0.034) 0.450 2.939 ( -0.251 0.304 0.007) 0.395 3.194 ( 1.131 0.297 -0.124) 1.176 3.200 ( 0.757 0.268 0.128) 0.813 3.351 ( 3.961 2.358 0.069) 4.610 3.419 ( 1.852 -1.015 -0.028) 2.112 3.453 ( -0.176 -0.297 0.514) 0.619 3.464 ( 0.787 -1.118 -0.563) 1.478 3.934 ( -0.673 0.102 -0.075) 0.685 3.990 ( -1.540 -2.516 0.138) 2.953 4.242 ( -0.327 -1.069 -0.463) 1.210 4.286 ( -3.387 -0.224 0.532) 3.436 4.368 ( 0.939 0.994 -0.255) 1.391 4.386 ( -1.298 1.176 0.124) 1.756 5.286 ( -2.416 0.908 -0.028) 2.581 5.321 ( -1.945 -0.842 0.020) 2.120 5.361 ( -0.740 -0.243 0.006) 0.779 5.365 ( -0.012 -0.183 -0.004) 0.184 5.806 ( 0.110 0.038 -0.055) 0.129 5.809 ( 0.019 0.167 0.070) 0.182 5.815 ( 0.070 -0.467 0.032) 0.473 5.820 ( -0.118 -0.320 -0.056) 0.346 ======================= Grid point 92 (36/42) ======================= q-point: ( 0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 5.574 -2.137 0.962) 6.047 0.496 ( 1.449 -2.234 0.670) 2.745 0.520 ( 0.456 -1.822 -0.028) 1.879 0.596 ( 1.645 -3.105 -1.367) 3.770 0.678 ( 3.114 -2.815 -1.067) 4.332 0.692 ( -0.259 0.188 1.856) 1.884 0.711 ( 0.512 -2.220 -1.538) 2.749 0.755 ( 1.579 -0.395 -0.484) 1.698 0.764 ( -0.604 -1.850 0.646) 2.050 0.806 ( -0.190 1.020 0.348) 1.094 0.826 ( 0.875 0.523 -0.150) 1.030 0.847 ( -0.459 3.687 0.689) 3.779 0.874 ( 0.189 -0.077 0.422) 0.469 0.894 ( -2.031 1.035 1.411) 2.681 0.918 ( -0.380 0.850 -0.933) 1.318 0.934 ( -2.714 -1.786 0.353) 3.268 0.995 ( 0.452 0.387 0.489) 0.770 1.028 ( -0.124 1.455 -2.221) 2.658 1.035 ( 1.841 1.211 0.171) 2.210 1.049 ( 1.926 0.206 -0.844) 2.113 1.092 ( 0.828 -0.650 -0.252) 1.083 1.105 ( 1.927 -0.473 -0.214) 1.996 1.134 ( 0.743 2.084 0.294) 2.232 1.146 ( -0.418 -1.418 0.697) 1.635 1.176 ( 1.978 0.757 0.287) 2.138 1.201 ( 3.097 1.666 -1.229) 3.726 1.265 ( 0.622 -0.638 0.381) 0.969 1.289 ( 1.594 1.723 -0.461) 2.392 1.311 ( 0.851 1.001 0.769) 1.523 1.337 ( 2.100 0.389 0.750) 2.263 1.370 ( 0.774 2.029 0.565) 2.244 1.405 ( 0.389 1.862 -0.505) 1.968 1.421 ( 0.516 -1.524 -0.145) 1.615 1.432 ( -0.444 0.157 0.172) 0.501 1.454 ( -0.941 0.567 0.120) 1.105 1.462 ( -0.702 2.016 -0.765) 2.268 1.508 ( 1.162 2.037 0.767) 2.468 1.556 ( -0.925 1.725 0.570) 2.039 1.601 ( 2.284 -1.483 0.485) 2.766 1.623 ( 0.626 0.845 0.269) 1.085 1.650 ( 1.634 -1.008 -1.659) 2.537 1.653 ( 0.944 -0.545 0.256) 1.120 1.720 ( -0.409 -1.640 -0.715) 1.836 1.723 ( -0.628 0.059 0.594) 0.867 1.763 ( 0.540 -2.660 -0.723) 2.808 1.779 ( 0.435 -1.913 0.164) 1.969 1.820 ( 0.920 -1.372 0.001) 1.651 1.833 ( 0.319 -1.212 -0.006) 1.253 2.029 ( 0.231 0.284 1.417) 1.463 2.064 ( -0.928 0.048 -1.093) 1.434 2.077 ( 0.008 -0.372 -0.027) 0.373 2.121 ( -2.049 -0.406 -1.246) 2.432 2.144 ( 1.892 -0.668 1.838) 2.721 2.187 ( 0.016 1.451 -0.535) 1.547 2.311 ( -0.874 -0.297 -0.541) 1.070 2.327 ( -0.385 1.524 0.617) 1.689 2.363 ( -2.575 0.771 0.010) 2.688 2.425 ( -1.196 0.803 0.199) 1.454 2.441 ( -0.624 0.713 -0.205) 0.969 2.481 ( -5.227 -1.347 -0.026) 5.398 2.837 ( 0.071 -1.632 -0.031) 1.634 2.840 ( -0.021 -1.570 0.018) 1.570 2.927 ( -0.083 0.233 0.040) 0.250 2.931 ( -0.175 0.328 -0.019) 0.372 3.196 ( 0.770 0.545 -0.073) 0.946 3.200 ( 0.463 0.476 0.070) 0.668 3.352 ( 3.918 2.087 0.024) 4.439 3.430 ( -0.281 -0.055 -0.205) 0.352 3.457 ( 0.054 -0.110 0.676) 0.687 3.485 ( 0.118 -0.305 -0.525) 0.618 3.941 ( 0.842 -0.976 -0.007) 1.289 4.019 ( -1.940 -2.662 0.043) 3.295 4.260 ( -0.512 -1.396 -0.678) 1.634 4.272 ( -1.695 -1.087 0.711) 2.135 4.350 ( -0.381 1.773 -0.412) 1.860 4.353 ( -0.107 1.297 0.342) 1.346 5.265 ( -0.451 -0.241 -0.028) 0.512 5.318 ( -1.824 -1.012 0.023) 2.086 5.360 ( -0.539 -0.351 0.005) 0.643 5.366 ( -0.166 -0.062 -0.001) 0.177 5.800 ( 0.003 0.533 -0.038) 0.535 5.801 ( -0.050 0.516 0.040) 0.520 5.829 ( 0.079 -0.874 0.012) 0.878 5.831 ( -0.002 -0.866 -0.017) 0.866 ======================= Grid point 93 (37/42) ======================= q-point: ( 0.62 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 0.558 -1.829 -0.715) 2.042 0.545 ( -0.547 -1.435 0.769) 1.717 0.585 ( 4.567 -2.327 1.051) 5.232 0.637 ( -0.019 -0.732 -0.377) 0.823 0.678 ( 0.207 0.451 0.709) 0.865 0.696 ( -0.833 1.374 -0.607) 1.717 0.748 ( 1.495 1.208 -0.855) 2.104 0.759 ( 1.297 2.301 -1.153) 2.882 0.784 ( -0.351 0.288 0.447) 0.637 0.802 ( -0.237 -2.510 -0.676) 2.610 0.804 ( 1.380 -0.972 2.631) 3.126 0.844 ( 1.569 -0.116 -0.290) 1.600 0.857 ( -2.351 0.401 0.123) 2.388 0.892 ( 0.682 -1.447 0.134) 1.605 0.897 ( -1.773 0.885 0.096) 1.984 0.921 ( -1.654 -0.191 -0.930) 1.907 0.975 ( 0.877 3.448 -0.691) 3.624 0.992 ( 0.155 1.374 0.033) 1.383 1.021 ( -0.358 1.134 2.377) 2.657 1.045 ( -1.000 0.299 -2.765) 2.955 1.079 ( 1.493 3.400 -0.957) 3.835 1.095 ( -0.122 1.806 1.005) 2.070 1.147 ( 2.178 -0.597 1.614) 2.776 1.166 ( 0.775 0.316 -0.908) 1.235 1.188 ( 6.651 3.745 -1.011) 7.699 1.234 ( 0.897 -2.086 0.211) 2.280 1.261 ( -0.741 -0.057 -0.391) 0.840 1.274 ( 2.210 0.990 0.918) 2.590 1.305 ( 0.394 0.680 0.825) 1.139 1.332 ( -1.763 1.467 -0.201) 2.302 1.348 ( -0.403 1.058 -0.273) 1.165 1.384 ( 0.922 0.883 0.353) 1.325 1.389 ( -5.670 0.727 0.303) 5.724 1.420 ( -1.193 0.030 -0.422) 1.265 1.446 ( -0.164 0.195 -0.162) 0.302 1.455 ( -0.852 1.388 -0.394) 1.676 1.475 ( 1.144 1.240 1.997) 2.614 1.513 ( -1.280 1.487 -1.514) 2.478 1.614 ( 0.565 0.861 -0.176) 1.045 1.616 ( 0.264 0.379 0.170) 0.492 1.653 ( 1.072 0.860 -0.449) 1.446 1.674 ( -0.952 0.239 -0.062) 0.983 1.730 ( 0.200 -1.059 1.592) 1.922 1.745 ( -0.534 -1.526 -1.248) 2.043 1.800 ( 0.429 -1.538 -0.062) 1.597 1.806 ( -0.088 -1.005 -0.015) 1.009 1.840 ( 0.557 -0.230 -0.133) 0.617 1.852 ( -0.629 -1.257 0.046) 1.406 2.033 ( 0.481 0.081 2.444) 2.492 2.053 ( -0.348 0.321 -2.137) 2.189 2.080 ( 0.493 0.128 0.409) 0.654 2.104 ( -1.329 0.241 -1.185) 1.797 2.169 ( 0.742 0.608 -0.328) 1.014 2.172 ( 0.477 -0.187 0.956) 1.085 2.314 ( 0.615 0.415 0.673) 1.002 2.318 ( 0.092 -0.795 -0.764) 1.107 2.379 ( 2.578 -2.823 0.241) 3.831 2.409 ( -0.114 0.210 0.301) 0.384 2.421 ( -0.954 0.511 -0.400) 1.153 2.467 ( -4.836 -2.901 -0.013) 5.640 2.862 ( 0.018 -1.082 0.425) 1.162 2.864 ( 0.084 -1.088 -0.428) 1.172 2.925 ( 0.097 0.005 -0.285) 0.301 2.926 ( -0.217 -0.018 0.301) 0.372 3.190 ( 0.354 0.777 -0.039) 0.855 3.193 ( 0.060 0.752 0.043) 0.756 3.355 ( 4.009 2.018 -0.016) 4.488 3.416 ( -2.078 0.743 -0.005) 2.207 3.461 ( 0.262 -0.089 0.428) 0.510 3.474 ( -0.858 0.465 -0.438) 1.070 3.980 ( 2.647 -1.403 0.036) 2.996 4.034 ( -2.686 -1.703 -0.031) 3.180 4.277 ( 0.212 -1.356 -0.151) 1.381 4.290 ( -1.045 -1.929 0.174) 2.201 4.321 ( 0.308 1.280 0.075) 1.319 4.332 ( -0.549 0.836 -0.109) 1.006 5.285 ( 1.571 -1.367 -0.024) 2.083 5.320 ( -1.515 -1.082 0.024) 1.862 5.362 ( -0.435 -0.436 0.015) 0.616 5.364 ( -0.359 -0.108 -0.013) 0.375 5.793 ( 0.030 0.351 -0.001) 0.353 5.793 ( -0.040 0.354 0.002) 0.356 5.843 ( 0.074 -0.618 0.079) 0.628 5.844 ( -0.016 -0.641 -0.083) 0.646 ======================= Grid point 94 (38/42) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -0.516 1.804 -1.071) 2.160 0.548 ( 0.516 1.804 1.071) 2.160 0.628 ( -0.079 0.636 -0.381) 0.745 0.628 ( 0.079 0.636 0.381) 0.745 0.670 ( 0.272 1.835 -2.369) 3.009 0.670 ( -0.272 1.835 2.369) 3.009 0.716 ( -0.428 0.646 -1.097) 1.343 0.716 ( 0.428 0.646 1.097) 1.343 0.822 ( -2.125 -1.868 -0.461) 2.867 0.822 ( 2.125 -1.868 0.461) 2.867 0.838 ( -0.099 1.630 -0.584) 1.735 0.838 ( 0.099 1.630 0.584) 1.735 0.850 ( -0.165 0.343 -1.103) 1.166 0.850 ( 0.165 0.343 1.103) 1.166 0.923 ( -0.023 -0.213 -0.602) 0.639 0.923 ( 0.023 -0.213 0.602) 0.639 0.959 ( 0.659 -0.180 -1.161) 1.347 0.959 ( -0.659 -0.180 1.161) 1.347 1.017 ( -0.622 0.727 -3.565) 3.691 1.017 ( 0.622 0.727 3.565) 3.691 1.060 ( -1.839 0.724 -0.846) 2.150 1.060 ( 1.839 0.724 0.846) 2.150 1.127 ( -0.544 2.282 -0.627) 2.428 1.127 ( 0.544 2.282 0.627) 2.428 1.205 ( -3.098 3.909 -0.083) 4.988 1.205 ( 3.098 3.909 0.083) 4.988 1.265 ( -2.381 1.464 -1.086) 2.998 1.265 ( 2.381 1.464 1.086) 2.998 1.306 ( 0.229 -1.651 -0.593) 1.769 1.306 ( -0.229 -1.651 0.593) 1.769 1.333 ( -1.883 1.162 -0.716) 2.325 1.333 ( 1.883 1.162 0.716) 2.325 1.397 ( -2.198 0.463 -1.166) 2.531 1.397 ( 2.198 0.463 1.166) 2.531 1.441 ( -1.291 -0.730 -1.048) 1.816 1.441 ( 1.291 -0.730 1.048) 1.816 1.481 ( -0.797 0.730 -1.852) 2.145 1.481 ( 0.797 0.730 1.852) 2.145 1.602 ( -0.238 1.063 0.014) 1.089 1.602 ( 0.238 1.063 -0.014) 1.089 1.641 ( -0.335 1.952 -0.821) 2.144 1.641 ( 0.335 1.952 0.821) 2.144 1.741 ( -0.352 0.806 -0.790) 1.183 1.741 ( 0.352 0.806 0.790) 1.183 1.815 ( -0.186 -0.008 -0.587) 0.616 1.815 ( 0.186 -0.008 0.587) 0.616 1.850 ( -1.243 0.504 -0.447) 1.414 1.850 ( 1.243 0.504 0.447) 1.414 2.043 ( -0.545 -0.026 -1.288) 1.398 2.043 ( 0.545 -0.026 1.288) 1.398 2.089 ( -0.506 -0.626 -0.569) 0.986 2.089 ( 0.506 -0.626 0.569) 0.986 2.178 ( 0.228 -0.737 -0.471) 0.904 2.178 ( -0.228 -0.737 0.471) 0.904 2.322 ( -0.655 -0.227 -0.963) 1.186 2.322 ( 0.655 -0.227 0.963) 1.186 2.415 ( -0.395 -1.114 -0.709) 1.378 2.415 ( 0.395 -1.114 0.709) 1.378 2.486 ( -4.001 -4.427 -0.276) 5.973 2.486 ( 4.001 -4.427 0.276) 5.973 2.871 ( 0.167 0.172 -0.515) 0.568 2.871 ( -0.167 0.172 0.515) 0.568 2.927 ( 0.090 -0.157 -0.429) 0.465 2.927 ( -0.090 -0.157 0.429) 0.465 3.178 ( 0.012 0.899 -0.272) 0.939 3.178 ( -0.012 0.899 0.272) 0.939 3.359 ( -3.323 2.192 -0.581) 4.023 3.359 ( 3.323 2.192 0.581) 4.023 3.469 ( -0.248 -0.463 -0.254) 0.583 3.469 ( 0.248 -0.463 0.254) 0.583 4.026 ( -2.352 -0.670 -0.494) 2.495 4.026 ( 2.352 -0.670 0.494) 2.495 4.302 ( -0.574 -0.360 -0.311) 0.745 4.302 ( 0.574 -0.360 0.311) 0.745 4.325 ( -0.546 -1.257 -0.328) 1.410 4.325 ( 0.546 -1.257 0.328) 1.410 5.324 ( -1.146 -0.979 -0.009) 1.507 5.324 ( 1.146 -0.979 0.009) 1.507 5.368 ( -0.628 -0.678 -0.013) 0.924 5.368 ( 0.628 -0.678 0.013) 0.924 5.790 ( 0.012 -0.043 -0.044) 0.063 5.790 ( -0.012 -0.043 0.044) 0.063 5.850 ( -0.069 -0.093 -0.198) 0.229 5.850 ( 0.069 -0.093 0.198) 0.229 ======================= Grid point 100 (39/42) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 0.692 0.000 3.301) 3.373 0.491 ( 1.247 0.000 -5.585) 5.722 0.516 ( 5.723 0.000 -2.030) 6.073 0.534 ( 1.720 0.000 -0.705) 1.859 0.580 ( 0.691 0.000 1.231) 1.412 0.582 ( 2.988 0.000 4.163) 5.124 0.694 ( 2.297 0.000 0.565) 2.366 0.749 ( 1.016 0.000 1.746) 2.020 0.755 ( -0.157 -0.000 -2.284) 2.289 0.785 ( 0.595 0.000 -0.392) 0.713 0.810 ( -0.989 -0.000 0.433) 1.080 0.866 ( 0.569 0.000 -0.716) 0.914 0.906 ( -0.598 -0.000 -0.904) 1.084 0.918 ( -2.620 -0.000 2.487) 3.612 0.946 ( 0.551 0.000 1.790) 1.873 0.948 ( 0.500 0.000 -2.230) 2.285 0.997 ( -0.921 -0.000 2.129) 2.319 1.015 ( 0.538 0.000 -0.286) 0.609 1.037 ( 0.052 0.000 0.461) 0.464 1.038 ( -0.856 -0.000 -1.837) 2.027 1.054 ( 1.134 0.000 0.555) 1.263 1.078 ( -2.103 -0.000 -4.055) 4.568 1.170 ( 0.578 0.000 1.191) 1.324 1.183 ( 1.204 0.000 1.495) 1.920 1.222 ( 0.104 0.000 -0.116) 0.156 1.238 ( 2.201 0.000 -0.092) 2.203 1.242 ( 3.252 0.000 -2.567) 4.143 1.253 ( 1.108 0.000 0.044) 1.109 1.317 ( 2.100 0.000 1.378) 2.512 1.358 ( 2.808 0.000 0.283) 2.822 1.405 ( 1.277 0.000 0.308) 1.314 1.428 ( -0.484 -0.000 -1.137) 1.236 1.448 ( 3.162 0.000 3.870) 4.998 1.498 ( 1.841 0.000 -3.441) 3.903 1.509 ( 1.870 0.000 0.226) 1.883 1.518 ( 1.441 0.000 -0.298) 1.472 1.535 ( 3.171 0.000 -0.003) 3.171 1.538 ( 3.183 0.000 1.120) 3.374 1.573 ( 1.733 0.000 2.301) 2.880 1.636 ( 0.876 0.000 -0.045) 0.878 1.651 ( 1.822 0.000 -0.522) 1.895 1.658 ( 0.977 0.000 -1.980) 2.209 1.670 ( 0.756 0.000 -0.404) 0.857 1.691 ( -0.017 -0.000 -0.006) 0.018 1.724 ( -1.349 -0.000 0.310) 1.385 1.738 ( -0.587 -0.000 -0.455) 0.743 1.794 ( 0.819 0.000 0.712) 1.085 1.805 ( 0.788 0.000 -0.619) 1.002 2.033 ( 0.134 0.000 -1.048) 1.057 2.059 ( -1.167 -0.000 0.335) 1.215 2.073 ( -0.246 -0.000 3.144) 3.154 2.093 ( -1.847 -0.000 -0.883) 2.047 2.150 ( -0.371 -0.000 -1.000) 1.067 2.204 ( -0.811 -0.000 -0.100) 0.817 2.311 ( -2.017 -0.000 -0.369) 2.051 2.359 ( -0.803 -0.000 0.779) 1.119 2.391 ( -4.822 -0.000 -0.226) 4.827 2.432 ( -3.696 -0.000 -0.104) 3.698 2.460 ( -1.284 -0.000 0.072) 1.286 2.462 ( -1.487 -0.000 -0.072) 1.489 2.802 ( -0.073 -0.000 0.177) 0.192 2.809 ( 0.040 0.000 -0.195) 0.199 2.936 ( -0.035 -0.000 -0.348) 0.349 2.939 ( -0.293 -0.000 0.362) 0.466 3.206 ( 0.830 0.000 -0.104) 0.837 3.209 ( 0.526 0.000 0.093) 0.534 3.413 ( 2.288 0.000 0.717) 2.398 3.423 ( 1.862 0.000 -0.414) 1.907 3.452 ( 0.243 0.000 0.743) 0.782 3.458 ( 1.023 0.000 -1.052) 1.467 3.935 ( -0.381 -0.000 -0.456) 0.595 3.946 ( -1.700 -0.000 0.537) 1.783 4.229 ( -0.201 -0.000 -1.013) 1.033 4.254 ( -2.928 -0.000 1.059) 3.113 4.384 ( 0.756 0.000 -0.786) 1.090 4.388 ( -0.633 -0.000 0.669) 0.921 5.278 ( -2.301 -0.000 -0.293) 2.320 5.280 ( -2.395 -0.000 0.281) 2.411 5.361 ( 0.107 0.000 -0.035) 0.112 5.362 ( 0.080 0.000 0.041) 0.090 5.807 ( 0.218 0.000 0.007) 0.218 5.809 ( 0.244 0.000 -0.040) 0.248 5.814 ( -0.142 -0.000 0.133) 0.194 5.817 ( -0.185 -0.000 -0.113) 0.216 ======================= Grid point 101 (40/42) ======================= q-point: ( 0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.795 -2.027 2.536) 3.342 0.492 ( -0.424 -1.253 -2.762) 3.063 0.534 ( 3.687 0.563 1.220) 3.924 0.564 ( 0.865 -1.422 -1.534) 2.264 0.629 ( 2.721 -4.115 -2.386) 5.480 0.654 ( -0.912 -4.061 3.474) 5.422 0.712 ( 1.709 0.195 0.777) 1.888 0.742 ( -0.615 -0.126 -1.668) 1.783 0.775 ( 1.570 0.875 -0.134) 1.803 0.795 ( -0.327 0.156 0.610) 0.710 0.822 ( -0.063 -3.047 0.251) 3.058 0.854 ( -2.097 -0.372 -0.054) 2.130 0.897 ( 0.177 1.631 0.097) 1.643 0.912 ( -0.308 1.588 0.870) 1.837 0.914 ( -0.200 -0.505 -0.769) 0.942 0.929 ( -1.386 2.985 0.205) 3.297 1.000 ( 0.497 -0.080 3.151) 3.191 1.025 ( -0.137 -0.478 -2.671) 2.716 1.043 ( 0.683 -1.734 -0.842) 2.045 1.048 ( 0.016 -0.426 -1.629) 1.683 1.062 ( -0.312 -1.668 0.152) 1.704 1.076 ( -0.775 -1.371 0.069) 1.576 1.171 ( 0.764 1.382 1.404) 2.113 1.185 ( -0.213 0.045 -0.115) 0.246 1.200 ( 1.654 2.895 0.146) 3.337 1.226 ( -0.649 -0.083 -1.125) 1.302 1.277 ( 2.971 -1.061 -0.127) 3.158 1.299 ( 0.284 -2.114 -0.203) 2.142 1.339 ( 2.209 0.683 1.678) 2.856 1.373 ( 1.078 0.839 -1.311) 1.893 1.407 ( 0.161 0.629 0.726) 0.974 1.416 ( -0.234 0.841 -0.712) 1.126 1.458 ( 2.012 2.720 2.494) 4.203 1.462 ( 2.054 3.542 -1.056) 4.229 1.482 ( 0.048 2.885 -0.606) 2.948 1.494 ( -0.801 2.883 -0.329) 3.011 1.560 ( 2.109 1.300 0.362) 2.503 1.580 ( -0.218 1.118 0.945) 1.480 1.598 ( 2.881 -1.439 2.004) 3.794 1.640 ( 0.274 -0.180 -0.103) 0.344 1.645 ( 0.330 0.878 -1.504) 1.773 1.660 ( 0.678 0.109 -1.702) 1.835 1.696 ( -0.396 -0.649 -0.039) 0.761 1.711 ( -1.511 -0.260 0.231) 1.551 1.722 ( 1.686 -3.066 -0.323) 3.514 1.748 ( -0.679 -2.021 -0.227) 2.144 1.811 ( 0.958 -0.822 0.908) 1.555 1.819 ( 0.567 -0.736 -0.611) 1.112 2.037 ( 0.573 -0.163 -0.049) 0.597 2.051 ( -1.008 -0.333 -0.051) 1.063 2.069 ( -0.325 -0.080 1.033) 1.086 2.089 ( -1.605 -0.771 -0.936) 2.012 2.157 ( 1.933 -0.449 1.054) 2.247 2.195 ( -0.991 -0.110 -0.730) 1.235 2.298 ( -0.426 -0.006 0.238) 0.488 2.330 ( -2.934 0.841 -1.241) 3.295 2.361 ( -0.210 0.387 1.363) 1.433 2.401 ( -3.594 -0.513 -0.382) 3.651 2.448 ( -0.464 0.670 0.148) 0.829 2.450 ( -0.483 0.596 -0.163) 0.784 2.813 ( 0.130 -1.175 0.077) 1.185 2.817 ( -0.153 -1.032 -0.095) 1.048 2.932 ( 0.058 0.336 -0.029) 0.343 2.934 ( -0.204 0.297 0.048) 0.364 3.209 ( 0.455 0.309 -0.085) 0.557 3.211 ( 0.252 0.280 0.081) 0.385 3.412 ( 2.016 1.466 0.076) 2.494 3.430 ( -0.182 0.339 -0.117) 0.402 3.461 ( 0.710 -0.160 1.004) 1.240 3.476 ( 0.163 -0.715 -0.966) 1.213 3.933 ( 0.699 -0.801 -0.051) 1.065 3.958 ( -1.738 -2.159 0.088) 2.774 4.234 ( -0.034 -0.995 -1.183) 1.547 4.241 ( -1.598 -0.772 1.168) 2.125 4.375 ( -0.145 1.294 0.699) 1.478 4.377 ( 0.234 1.207 -0.719) 1.424 5.258 ( -0.313 -0.171 -0.027) 0.358 5.276 ( -2.072 -1.159 0.022) 2.374 5.360 ( 0.216 0.134 -0.002) 0.254 5.364 ( -0.118 -0.035 0.006) 0.123 5.808 ( 0.084 0.294 -0.084) 0.317 5.809 ( -0.041 0.375 0.096) 0.389 5.817 ( 0.087 -0.619 -0.010) 0.625 5.818 ( -0.074 -0.543 -0.006) 0.548 ======================= Grid point 102 (41/42) ======================= q-point: ( 0.62 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -0.339 -1.969 -1.264) 2.364 0.511 ( 0.339 -1.969 1.264) 2.364 0.585 ( -2.560 -2.305 -1.805) 3.889 0.585 ( 2.560 -2.305 1.805) 3.889 0.704 ( -0.354 -0.456 -1.618) 1.718 0.704 ( 0.354 -0.456 1.618) 1.718 0.732 ( 1.317 -2.257 -1.440) 2.984 0.732 ( -1.317 -2.257 1.440) 2.984 0.789 ( -1.347 -0.947 0.165) 1.655 0.789 ( 1.347 -0.947 -0.165) 1.655 0.838 ( 0.562 2.107 -0.895) 2.357 0.838 ( -0.562 2.107 0.895) 2.357 0.869 ( -0.878 0.750 -1.092) 1.589 0.869 ( 0.878 0.750 1.092) 1.589 0.912 ( -0.014 0.306 -1.241) 1.278 0.912 ( 0.014 0.306 1.241) 1.278 1.009 ( -0.371 0.277 -2.374) 2.419 1.009 ( 0.371 0.277 2.374) 2.419 1.054 ( 0.285 1.821 -1.566) 2.419 1.054 ( -0.285 1.821 1.566) 2.419 1.109 ( 0.334 -3.556 -1.542) 3.890 1.109 ( -0.334 -3.556 1.542) 3.890 1.144 ( -0.028 2.041 -1.436) 2.495 1.144 ( 0.028 2.041 1.436) 2.495 1.223 ( -1.241 -1.232 -1.226) 2.135 1.223 ( 1.241 -1.232 1.226) 2.135 1.314 ( -1.550 0.437 -0.485) 1.682 1.314 ( 1.550 0.437 0.485) 1.682 1.334 ( -2.776 2.728 -0.397) 3.913 1.334 ( 2.776 2.728 0.397) 3.913 1.385 ( 0.446 2.373 -1.535) 2.861 1.385 ( -0.446 2.373 1.535) 2.861 1.414 ( 0.296 2.184 -0.887) 2.376 1.414 ( -0.296 2.184 0.887) 2.376 1.458 ( -0.619 0.462 -0.558) 0.953 1.458 ( 0.619 0.462 0.558) 0.953 1.534 ( -0.487 2.998 -1.452) 3.366 1.534 ( 0.487 2.998 1.452) 3.366 1.626 ( -0.628 0.364 -0.576) 0.927 1.626 ( 0.628 0.364 0.576) 0.927 1.663 ( 0.116 -0.695 -1.626) 1.772 1.663 ( -0.116 -0.695 1.626) 1.772 1.711 ( 0.317 -1.217 -0.925) 1.561 1.711 ( -0.317 -1.217 0.925) 1.561 1.777 ( -0.798 -2.013 -0.084) 2.167 1.777 ( 0.798 -2.013 0.084) 2.167 1.833 ( -0.029 -0.856 -0.456) 0.970 1.833 ( 0.029 -0.856 0.456) 0.970 2.046 ( -0.428 0.001 -2.701) 2.734 2.046 ( 0.428 0.001 2.701) 2.734 2.084 ( -1.067 -0.671 -1.102) 1.674 2.084 ( 1.067 -0.671 1.102) 1.674 2.183 ( -0.550 0.325 -1.364) 1.506 2.183 ( 0.550 0.325 1.364) 1.506 2.307 ( -0.787 -0.623 -0.167) 1.018 2.307 ( 0.787 -0.623 0.167) 1.018 2.378 ( -2.672 -0.898 -0.910) 2.963 2.378 ( 2.672 -0.898 0.910) 2.963 2.432 ( -0.254 1.031 -0.346) 1.116 2.432 ( 0.254 1.031 0.346) 1.116 2.839 ( 0.078 -1.646 -0.237) 1.665 2.839 ( -0.078 -1.646 0.237) 1.665 2.927 ( 0.099 0.272 -0.551) 0.623 2.927 ( -0.099 0.272 0.551) 0.623 3.204 ( 0.059 0.584 -0.103) 0.596 3.204 ( -0.059 0.584 0.103) 0.596 3.411 ( -1.954 0.966 -0.066) 2.181 3.411 ( 1.954 0.966 0.066) 2.181 3.471 ( -0.626 0.248 -1.254) 1.423 3.471 ( 0.626 0.248 1.254) 1.423 3.975 ( -1.943 -2.101 -0.347) 2.883 3.975 ( 1.943 -2.101 0.347) 2.883 4.254 ( 0.313 -1.513 -0.865) 1.771 4.254 ( -0.313 -1.513 0.865) 1.771 4.350 ( -0.030 1.676 -0.712) 1.821 4.350 ( 0.030 1.676 0.712) 1.821 5.278 ( -1.706 -1.323 -0.009) 2.159 5.278 ( 1.706 -1.323 0.009) 2.159 5.361 ( -0.297 0.049 -0.004) 0.301 5.361 ( 0.297 0.049 0.004) 0.301 5.801 ( 0.015 0.525 -0.067) 0.530 5.801 ( -0.015 0.525 0.067) 0.530 5.830 ( -0.054 -0.864 -0.037) 0.867 5.830 ( 0.054 -0.864 0.037) 0.867 ======================= Grid point 111 (42/42) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -1.157 -0.000 -3.535) 3.720 0.463 ( 1.157 0.000 3.535) 3.720 0.558 ( 0.980 0.000 -2.010) 2.236 0.558 ( -0.980 -0.000 2.010) 2.236 0.608 ( 1.931 0.000 -2.849) 3.442 0.608 ( -1.931 -0.000 2.849) 3.442 0.733 ( -1.277 -0.000 -1.542) 2.002 0.733 ( 1.277 0.000 1.542) 2.002 0.793 ( 0.538 0.000 -1.007) 1.142 0.793 ( -0.538 -0.000 1.007) 1.142 0.814 ( -3.956 -0.000 -0.558) 3.995 0.814 ( 3.956 0.000 0.558) 3.995 0.901 ( 0.459 0.000 -0.398) 0.608 0.901 ( -0.459 -0.000 0.398) 0.608 0.948 ( 0.577 0.000 -1.872) 1.959 0.948 ( -0.577 -0.000 1.872) 1.959 1.015 ( -0.864 -0.000 -2.961) 3.085 1.015 ( 0.864 0.000 2.961) 3.085 1.038 ( 0.127 0.000 -0.512) 0.528 1.038 ( -0.127 -0.000 0.512) 0.528 1.045 ( 1.557 0.000 -1.198) 1.965 1.045 ( -1.557 -0.000 1.198) 1.965 1.182 ( -0.365 -0.000 -0.680) 0.771 1.182 ( 0.365 0.000 0.680) 0.771 1.239 ( -0.740 -0.000 -2.209) 2.330 1.239 ( 0.740 0.000 2.209) 2.330 1.267 ( -0.283 -0.000 -0.324) 0.430 1.267 ( 0.283 0.000 0.324) 0.430 1.370 ( -1.434 -0.000 -2.825) 3.168 1.370 ( 1.434 0.000 2.825) 3.168 1.417 ( 0.038 0.000 -0.162) 0.166 1.417 ( -0.038 -0.000 0.162) 0.166 1.506 ( -1.216 -0.000 -1.743) 2.126 1.506 ( 1.216 0.000 1.743) 2.126 1.520 ( 0.974 0.000 -0.722) 1.212 1.520 ( -0.974 -0.000 0.722) 1.212 1.582 ( 0.465 0.000 -1.628) 1.693 1.582 ( -0.465 -0.000 1.628) 1.693 1.624 ( -1.681 -0.000 -3.894) 4.242 1.624 ( 1.681 0.000 3.894) 4.242 1.662 ( -0.256 -0.000 -0.887) 0.923 1.662 ( 0.256 0.000 0.887) 0.923 1.692 ( 1.994 0.000 -0.968) 2.216 1.692 ( -1.994 -0.000 0.968) 2.216 1.710 ( -1.699 -0.000 -0.984) 1.963 1.710 ( 1.699 0.000 0.984) 1.963 1.813 ( -0.203 -0.000 -0.935) 0.957 1.813 ( 0.203 0.000 0.935) 0.957 2.039 ( 0.903 0.000 -0.894) 1.271 2.039 ( -0.903 -0.000 0.894) 1.271 2.071 ( 0.307 0.000 -1.163) 1.203 2.071 ( -0.307 -0.000 1.163) 1.203 2.173 ( -2.059 -0.000 -0.803) 2.210 2.173 ( 2.059 0.000 0.803) 2.210 2.308 ( -2.065 -0.000 -0.842) 2.230 2.308 ( 2.065 0.000 0.841) 2.230 2.372 ( -1.437 -0.000 -1.017) 1.760 2.372 ( 1.437 0.000 1.017) 1.760 2.454 ( -0.073 -0.000 -0.120) 0.140 2.454 ( 0.073 0.000 0.120) 0.140 2.805 ( -0.211 -0.000 -0.438) 0.486 2.805 ( 0.211 0.000 0.438) 0.486 2.936 ( 0.179 0.000 -0.279) 0.331 2.936 ( -0.179 -0.000 0.279) 0.331 3.214 ( 0.069 0.000 -0.097) 0.119 3.214 ( -0.069 -0.000 0.097) 0.119 3.433 ( -0.098 -0.000 -0.131) 0.164 3.433 ( 0.098 0.000 0.131) 0.164 3.466 ( -0.016 -0.000 -1.727) 1.727 3.466 ( 0.016 0.000 1.727) 1.727 3.930 ( 0.334 0.000 -0.855) 0.918 3.930 ( -0.334 -0.000 0.855) 0.918 4.226 ( 0.773 0.000 -1.526) 1.711 4.226 ( -0.773 -0.000 1.526) 1.711 4.387 ( 0.143 0.000 -1.134) 1.143 4.387 ( -0.143 -0.000 1.134) 1.143 5.255 ( 0.159 0.000 -0.151) 0.219 5.255 ( -0.159 -0.000 0.151) 0.219 5.363 ( 0.052 0.000 -0.031) 0.060 5.363 ( -0.052 -0.000 0.031) 0.060 5.811 ( -0.191 -0.000 0.039) 0.195 5.811 ( 0.191 0.000 -0.039) 0.195 5.813 ( -0.194 -0.000 -0.038) 0.198 5.813 ( 0.194 0.000 0.038) 0.198 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10752 10.0 3.688 5.206 2.552 -0.000 -0.726 0.000 3/10752 20.0 1.091 1.508 0.804 -0.000 -0.195 0.000 3/10752 30.0 0.644 0.863 0.467 -0.000 -0.102 0.000 3/10752 40.0 0.469 0.613 0.331 -0.000 -0.068 0.000 3/10752 50.0 0.376 0.481 0.258 -0.000 -0.051 0.000 3/10752 60.0 0.316 0.398 0.213 -0.000 -0.041 0.000 3/10752 70.0 0.274 0.341 0.181 -0.000 -0.034 0.000 3/10752 80.0 0.243 0.299 0.158 -0.000 -0.029 0.000 3/10752 90.0 0.218 0.266 0.140 -0.000 -0.026 0.000 3/10752 100.0 0.198 0.240 0.126 -0.000 -0.023 0.000 3/10752 110.0 0.181 0.219 0.114 -0.000 -0.020 0.000 3/10752 120.0 0.167 0.201 0.105 -0.000 -0.019 0.000 3/10752 130.0 0.155 0.186 0.097 -0.000 -0.017 0.000 3/10752 140.0 0.144 0.173 0.090 -0.000 -0.016 0.000 3/10752 150.0 0.135 0.162 0.084 -0.000 -0.015 0.000 3/10752 160.0 0.127 0.152 0.078 -0.000 -0.014 0.000 3/10752 170.0 0.120 0.143 0.074 -0.000 -0.013 0.000 3/10752 180.0 0.113 0.135 0.070 -0.000 -0.012 0.000 3/10752 190.0 0.108 0.128 0.066 -0.000 -0.011 0.000 3/10752 200.0 0.102 0.122 0.063 -0.000 -0.011 0.000 3/10752 210.0 0.098 0.116 0.060 -0.000 -0.010 0.000 3/10752 220.0 0.093 0.111 0.057 -0.000 -0.010 0.000 3/10752 230.0 0.089 0.106 0.055 -0.000 -0.009 0.000 3/10752 240.0 0.086 0.102 0.052 -0.000 -0.009 0.000 3/10752 250.0 0.082 0.098 0.050 -0.000 -0.009 0.000 3/10752 260.0 0.079 0.094 0.048 -0.000 -0.008 0.000 3/10752 270.0 0.076 0.091 0.046 -0.000 -0.008 0.000 3/10752 280.0 0.074 0.087 0.045 -0.000 -0.008 0.000 3/10752 290.0 0.071 0.084 0.043 -0.000 -0.007 0.000 3/10752 300.0 0.069 0.082 0.042 -0.000 -0.007 0.000 3/10752 310.0 0.067 0.079 0.040 -0.000 -0.007 0.000 3/10752 320.0 0.065 0.076 0.039 -0.000 -0.007 0.000 3/10752 330.0 0.063 0.074 0.038 -0.000 -0.006 0.000 3/10752 340.0 0.061 0.072 0.037 -0.000 -0.006 0.000 3/10752 350.0 0.059 0.070 0.036 -0.000 -0.006 0.000 3/10752 360.0 0.058 0.068 0.035 -0.000 -0.006 0.000 3/10752 370.0 0.056 0.066 0.034 -0.000 -0.006 0.000 3/10752 380.0 0.055 0.064 0.033 -0.000 -0.006 0.000 3/10752 390.0 0.053 0.063 0.032 -0.000 -0.005 0.000 3/10752 400.0 0.052 0.061 0.031 -0.000 -0.005 0.000 3/10752 410.0 0.051 0.060 0.031 -0.000 -0.005 0.000 3/10752 420.0 0.049 0.058 0.030 -0.000 -0.005 0.000 3/10752 430.0 0.048 0.057 0.029 -0.000 -0.005 0.000 3/10752 440.0 0.047 0.056 0.028 -0.000 -0.005 0.000 3/10752 450.0 0.046 0.054 0.028 -0.000 -0.005 0.000 3/10752 460.0 0.045 0.053 0.027 -0.000 -0.005 0.000 3/10752 470.0 0.044 0.052 0.027 -0.000 -0.005 0.000 3/10752 480.0 0.043 0.051 0.026 -0.000 -0.004 0.000 3/10752 490.0 0.042 0.050 0.026 -0.000 -0.004 0.000 3/10752 500.0 0.042 0.049 0.025 -0.000 -0.004 0.000 3/10752 510.0 0.041 0.048 0.025 -0.000 -0.004 0.000 3/10752 520.0 0.040 0.047 0.024 -0.000 -0.004 0.000 3/10752 530.0 0.039 0.046 0.024 -0.000 -0.004 0.000 3/10752 540.0 0.039 0.045 0.023 -0.000 -0.004 0.000 3/10752 550.0 0.038 0.045 0.023 -0.000 -0.004 0.000 3/10752 560.0 0.037 0.044 0.022 -0.000 -0.004 0.000 3/10752 570.0 0.036 0.043 0.022 -0.000 -0.004 0.000 3/10752 580.0 0.036 0.042 0.022 -0.000 -0.004 0.000 3/10752 590.0 0.035 0.042 0.021 -0.000 -0.004 0.000 3/10752 600.0 0.035 0.041 0.021 -0.000 -0.004 0.000 3/10752 610.0 0.034 0.040 0.021 -0.000 -0.003 0.000 3/10752 620.0 0.034 0.040 0.020 -0.000 -0.003 0.000 3/10752 630.0 0.033 0.039 0.020 -0.000 -0.003 0.000 3/10752 640.0 0.033 0.038 0.020 -0.000 -0.003 0.000 3/10752 650.0 0.032 0.038 0.019 -0.000 -0.003 0.000 3/10752 660.0 0.032 0.037 0.019 -0.000 -0.003 0.000 3/10752 670.0 0.031 0.037 0.019 -0.000 -0.003 0.000 3/10752 680.0 0.031 0.036 0.018 -0.000 -0.003 0.000 3/10752 690.0 0.030 0.036 0.018 -0.000 -0.003 0.000 3/10752 700.0 0.030 0.035 0.018 -0.000 -0.003 0.000 3/10752 710.0 0.029 0.035 0.018 -0.000 -0.003 0.000 3/10752 720.0 0.029 0.034 0.017 -0.000 -0.003 0.000 3/10752 730.0 0.029 0.034 0.017 -0.000 -0.003 0.000 3/10752 740.0 0.028 0.033 0.017 -0.000 -0.003 0.000 3/10752 750.0 0.028 0.033 0.017 -0.000 -0.003 0.000 3/10752 760.0 0.027 0.032 0.016 -0.000 -0.003 0.000 3/10752 770.0 0.027 0.032 0.016 -0.000 -0.003 0.000 3/10752 780.0 0.027 0.031 0.016 -0.000 -0.003 0.000 3/10752 790.0 0.026 0.031 0.016 -0.000 -0.003 0.000 3/10752 800.0 0.026 0.031 0.016 -0.000 -0.003 0.000 3/10752 810.0 0.026 0.030 0.015 -0.000 -0.003 0.000 3/10752 820.0 0.025 0.030 0.015 -0.000 -0.003 0.000 3/10752 830.0 0.025 0.030 0.015 -0.000 -0.003 0.000 3/10752 840.0 0.025 0.029 0.015 -0.000 -0.003 0.000 3/10752 850.0 0.024 0.029 0.015 -0.000 -0.003 0.000 3/10752 860.0 0.024 0.029 0.015 -0.000 -0.002 0.000 3/10752 870.0 0.024 0.028 0.014 -0.000 -0.002 0.000 3/10752 880.0 0.024 0.028 0.014 -0.000 -0.002 0.000 3/10752 890.0 0.023 0.028 0.014 -0.000 -0.002 0.000 3/10752 900.0 0.023 0.027 0.014 -0.000 -0.002 0.000 3/10752 910.0 0.023 0.027 0.014 -0.000 -0.002 0.000 3/10752 920.0 0.023 0.027 0.014 -0.000 -0.002 0.000 3/10752 930.0 0.022 0.026 0.013 -0.000 -0.002 0.000 3/10752 940.0 0.022 0.026 0.013 -0.000 -0.002 0.000 3/10752 950.0 0.022 0.026 0.013 -0.000 -0.002 0.000 3/10752 960.0 0.022 0.026 0.013 -0.000 -0.002 0.000 3/10752 970.0 0.021 0.025 0.013 -0.000 -0.002 0.000 3/10752 980.0 0.021 0.025 0.013 -0.000 -0.002 0.000 3/10752 990.0 0.021 0.025 0.013 -0.000 -0.002 0.000 3/10752 1000.0 0.021 0.025 0.013 -0.000 -0.002 0.000 3/10752 Thermal conductivity related properties were written into "kappa-m882.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:02:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|