----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:54:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.461127965000000 9.106762500000000 4.937829780000000 b 4.461127965000000 -9.106762500000000 4.937829780000000 c 4.461127965000000 9.106762500000000 -4.937829780000000 Atomic positions (fractional): *1 K 0.49989766076771 0.25000000000000 0.24989766076771 39.098 2 K 0.00010233923229 0.25000000000000 0.75010233923229 39.098 *3 K 0.57635524776603 0.12613979007629 0.70249503784232 39.098 4 K 0.42364475223397 0.87386020992370 0.29750496215768 39.098 5 K 0.50010233923229 0.75000000000000 0.75010233923229 39.098 6 K 0.07635524776603 0.37386020992370 0.45021545768973 39.098 7 K 0.92364475223397 0.62613979007630 0.54978454231027 39.098 8 K 0.99989766076771 0.75000000000000 0.24989766076771 39.098 *9 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 10 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 *11 V 0.13369625074785 0.79035632228970 0.92405257303755 50.941 12 V 0.86630374925215 0.20964367771030 0.07594742696245 50.941 13 V 0.36630374925215 0.29035632228970 0.65666007154185 50.941 14 V 0.63369625074785 0.70964367771030 0.34333992845815 50.941 *15 S 0.59088360445783 0.36908462537205 0.60464926463772 32.065 *16 S 0.74999525630966 0.23587759766545 0.98587285397511 32.065 *17 S 0.89160158803263 0.97431204383867 0.86591363187130 32.065 18 S 0.76443536073434 0.98623433982011 0.39535073536228 32.065 19 S 0.73556463926566 0.13091537462795 0.22179897908577 32.065 20 S 0.75000474369034 0.73587759766545 0.48588234135579 32.065 21 S 0.25000474369034 0.76412240233455 0.01412714602489 32.065 22 S 0.23556463926566 0.01376566017989 0.60464926463772 32.065 23 S 0.24999525630966 0.26412240233455 0.51411765864421 32.065 24 S 0.26443536073434 0.86908462537205 0.77820102091423 32.065 25 S 0.10839841196737 0.02568795616133 0.13408636812870 32.065 26 S 0.90911639554217 0.51376566017989 0.77820102091423 32.065 27 S 0.09088360445783 0.48623433982011 0.22179897908577 32.065 28 S 0.60839841196737 0.47431204383867 0.08271045580604 32.065 29 S 0.40911639554217 0.63091537462795 0.39535073536228 32.065 30 S 0.39160158803263 0.52568795616133 0.91728954419396 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.922255930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.213525000000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.875659560000001 Atomic positions (fractional): *1 K 0.50000000000000 0.74989766076771 0.75000000000000 39.098 > 1 2 K 0.00000000000000 0.75010233923229 0.25000000000000 39.098 > 2 *3 K 0.12613979007629 0.57635524776603 0.00000000000000 39.098 > 3 4 K 0.37386020992371 0.92364475223397 0.50000000000000 39.098 > 4 5 K 0.00000000000000 0.75010233923229 0.75000000000000 39.098 > 5 6 K 0.87386020992370 0.57635524776603 0.50000000000000 39.098 > 6 7 K 0.62613979007630 0.92364475223397 0.00000000000000 39.098 > 7 8 K 0.50000000000000 0.74989766076771 0.25000000000000 39.098 > 8 9 K 0.00000000000000 0.24989766076771 0.25000000000000 39.098 > 1 10 K 0.50000000000000 0.25010233923229 0.75000000000000 39.098 > 2 11 K 0.62613979007630 0.07635524776603 0.50000000000000 39.098 > 3 12 K 0.87386020992370 0.42364475223397 0.00000000000000 39.098 > 4 13 K 0.50000000000000 0.25010233923229 0.25000000000000 39.098 > 5 14 K 0.37386020992371 0.07635524776603 0.00000000000000 39.098 > 6 15 K 0.12613979007629 0.42364475223397 0.50000000000000 39.098 > 7 16 K 0.00000000000000 0.24989766076771 0.75000000000000 39.098 > 8 *17 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 9 18 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 10 19 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 9 20 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 10 *21 V 0.29035632228970 0.63369625074785 0.50000000000000 50.941 > 11 22 V 0.20964367771030 0.86630374925215 0.00000000000000 50.941 > 12 23 V 0.79035632228970 0.86630374925215 0.50000000000000 50.941 > 13 24 V 0.70964367771030 0.63369625074785 0.00000000000000 50.941 > 14 25 V 0.79035632228970 0.13369625074785 0.00000000000000 50.941 > 11 26 V 0.70964367771030 0.36630374925215 0.50000000000000 50.941 > 12 27 V 0.29035632228970 0.36630374925215 0.00000000000000 50.941 > 13 28 V 0.20964367771030 0.13369625074785 0.50000000000000 50.941 > 14 *29 S 0.69142514277597 0.91322412186174 0.67765948259608 32.065 > 15 *30 S 0.23587759766545 0.74999525630966 0.00000000000000 32.065 > 16 *31 S 0.97431204383867 0.89160158803263 0.00000000000000 32.065 > 17 32 S 0.80857485722403 0.58677587813826 0.17765948259608 32.065 > 18 33 S 0.30857485722403 0.91322412186174 0.82234051740392 32.065 > 19 34 S 0.73587759766545 0.75000474369034 0.00000000000000 32.065 > 20 35 S 0.26412240233455 0.75000474369034 0.50000000000000 32.065 > 21 36 S 0.69142514277597 0.91322412186174 0.32234051740392 32.065 > 22 37 S 0.76412240233455 0.74999525630966 0.50000000000000 32.065 > 23 38 S 0.19142514277597 0.58677587813826 0.67765948259608 32.065 > 24 39 S 0.52568795616133 0.60839841196737 0.50000000000000 32.065 > 25 40 S 0.19142514277597 0.58677587813826 0.32234051740392 32.065 > 26 41 S 0.30857485722403 0.91322412186174 0.17765948259608 32.065 > 27 42 S 0.47431204383867 0.60839841196737 0.00000000000000 32.065 > 28 43 S 0.80857485722403 0.58677587813826 0.82234051740392 32.065 > 29 44 S 0.02568795616133 0.89160158803263 0.50000000000000 32.065 > 30 45 S 0.19142514277597 0.41322412186175 0.17765948259608 32.065 > 15 46 S 0.73587759766545 0.24999525630966 0.50000000000000 32.065 > 16 47 S 0.47431204383867 0.39160158803263 0.50000000000000 32.065 > 17 48 S 0.30857485722403 0.08677587813826 0.67765948259608 32.065 > 18 49 S 0.80857485722403 0.41322412186175 0.32234051740392 32.065 > 19 50 S 0.23587759766545 0.25000474369034 0.50000000000000 32.065 > 20 51 S 0.76412240233455 0.25000474369034 0.00000000000000 32.065 > 21 52 S 0.19142514277597 0.41322412186175 0.82234051740392 32.065 > 22 53 S 0.26412240233455 0.24999525630966 0.00000000000000 32.065 > 23 54 S 0.69142514277597 0.08677587813826 0.17765948259608 32.065 > 24 55 S 0.02568795616133 0.10839841196737 0.00000000000000 32.065 > 25 56 S 0.69142514277597 0.08677587813826 0.82234051740392 32.065 > 26 57 S 0.80857485722403 0.41322412186175 0.67765948259608 32.065 > 27 58 S 0.97431204383867 0.10839841196737 0.50000000000000 32.065 > 28 59 S 0.30857485722403 0.08677587813826 0.32234051740392 32.065 > 29 60 S 0.52568795616133 0.39160158803263 0.00000000000000 32.065 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.844511860000001 0.000000000000000 0.000000000000000 b 0.000000000000000 18.213525000000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.875659560000001 Atomic positions (fractional): *1 K 0.25000000000000 0.74989766076771 0.75000000000000 39.098 > 1 2 K 0.75000000000000 0.74989766076771 0.75000000000000 39.098 > 1 3 K 0.00000000000000 0.75010233923229 0.25000000000000 39.098 > 2 4 K 0.50000000000000 0.75010233923229 0.25000000000000 39.098 > 2 *5 K 0.06306989503815 0.57635524776603 0.00000000000000 39.098 > 3 6 K 0.56306989503815 0.57635524776603 0.00000000000000 39.098 > 3 7 K 0.18693010496185 0.92364475223397 0.50000000000000 39.098 > 4 8 K 0.68693010496185 0.92364475223397 0.50000000000000 39.098 > 4 9 K 0.00000000000000 0.75010233923229 0.75000000000000 39.098 > 5 10 K 0.50000000000000 0.75010233923229 0.75000000000000 39.098 > 5 11 K 0.43693010496185 0.57635524776603 0.50000000000000 39.098 > 6 12 K 0.93693010496185 0.57635524776603 0.50000000000000 39.098 > 6 13 K 0.31306989503815 0.92364475223397 0.00000000000000 39.098 > 7 14 K 0.81306989503815 0.92364475223397 0.00000000000000 39.098 > 7 15 K 0.25000000000000 0.74989766076771 0.25000000000000 39.098 > 8 16 K 0.75000000000000 0.74989766076771 0.25000000000000 39.098 > 8 17 K 0.00000000000000 0.24989766076771 0.25000000000000 39.098 > 1 18 K 0.50000000000000 0.24989766076771 0.25000000000000 39.098 > 1 19 K 0.25000000000000 0.25010233923229 0.75000000000000 39.098 > 2 20 K 0.75000000000000 0.25010233923229 0.75000000000000 39.098 > 2 21 K 0.31306989503815 0.07635524776603 0.50000000000000 39.098 > 3 22 K 0.81306989503815 0.07635524776603 0.50000000000000 39.098 > 3 23 K 0.43693010496185 0.42364475223397 0.00000000000000 39.098 > 4 24 K 0.93693010496185 0.42364475223397 0.00000000000000 39.098 > 4 25 K 0.25000000000000 0.25010233923229 0.25000000000000 39.098 > 5 26 K 0.75000000000000 0.25010233923229 0.25000000000000 39.098 > 5 27 K 0.18693010496185 0.07635524776603 0.00000000000000 39.098 > 6 28 K 0.68693010496185 0.07635524776603 0.00000000000000 39.098 > 6 29 K 0.06306989503815 0.42364475223397 0.50000000000000 39.098 > 7 30 K 0.56306989503815 0.42364475223397 0.50000000000000 39.098 > 7 31 K 0.00000000000000 0.24989766076771 0.75000000000000 39.098 > 8 32 K 0.50000000000000 0.24989766076771 0.75000000000000 39.098 > 8 *33 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 9 34 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 9 35 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 10 36 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 10 37 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 9 38 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 9 39 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 10 40 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 10 *41 V 0.14517816114485 0.63369625074785 0.50000000000000 50.941 > 11 42 V 0.64517816114485 0.63369625074785 0.50000000000000 50.941 > 11 43 V 0.10482183885515 0.86630374925215 0.00000000000000 50.941 > 12 44 V 0.60482183885515 0.86630374925215 0.00000000000000 50.941 > 12 45 V 0.39517816114485 0.86630374925215 0.50000000000000 50.941 > 13 46 V 0.89517816114485 0.86630374925215 0.50000000000000 50.941 > 13 47 V 0.35482183885515 0.63369625074785 0.00000000000000 50.941 > 14 48 V 0.85482183885515 0.63369625074785 0.00000000000000 50.941 > 14 49 V 0.39517816114485 0.13369625074785 0.00000000000000 50.941 > 11 50 V 0.89517816114485 0.13369625074785 0.00000000000000 50.941 > 11 51 V 0.35482183885515 0.36630374925215 0.50000000000000 50.941 > 12 52 V 0.85482183885515 0.36630374925215 0.50000000000000 50.941 > 12 53 V 0.14517816114485 0.36630374925215 0.00000000000000 50.941 > 13 54 V 0.64517816114485 0.36630374925215 0.00000000000000 50.941 > 13 55 V 0.10482183885515 0.13369625074785 0.50000000000000 50.941 > 14 56 V 0.60482183885515 0.13369625074785 0.50000000000000 50.941 > 14 *57 S 0.34571257138799 0.91322412186174 0.67765948259608 32.065 > 15 58 S 0.84571257138799 0.91322412186174 0.67765948259608 32.065 > 15 *59 S 0.11793879883273 0.74999525630966 0.00000000000000 32.065 > 16 60 S 0.61793879883273 0.74999525630966 0.00000000000000 32.065 > 16 *61 S 0.48715602191933 0.89160158803263 0.00000000000000 32.065 > 17 62 S 0.98715602191933 0.89160158803263 0.00000000000000 32.065 > 17 63 S 0.40428742861201 0.58677587813826 0.17765948259608 32.065 > 18 64 S 0.90428742861201 0.58677587813826 0.17765948259608 32.065 > 18 65 S 0.15428742861201 0.91322412186174 0.82234051740392 32.065 > 19 66 S 0.65428742861201 0.91322412186174 0.82234051740392 32.065 > 19 67 S 0.36793879883273 0.75000474369034 0.00000000000000 32.065 > 20 68 S 0.86793879883273 0.75000474369034 0.00000000000000 32.065 > 20 69 S 0.13206120116727 0.75000474369034 0.50000000000000 32.065 > 21 70 S 0.63206120116727 0.75000474369034 0.50000000000000 32.065 > 21 71 S 0.34571257138799 0.91322412186174 0.32234051740392 32.065 > 22 72 S 0.84571257138799 0.91322412186174 0.32234051740392 32.065 > 22 73 S 0.38206120116727 0.74999525630966 0.50000000000000 32.065 > 23 74 S 0.88206120116727 0.74999525630966 0.50000000000000 32.065 > 23 75 S 0.09571257138799 0.58677587813826 0.67765948259608 32.065 > 24 76 S 0.59571257138799 0.58677587813826 0.67765948259608 32.065 > 24 77 S 0.26284397808067 0.60839841196737 0.50000000000000 32.065 > 25 78 S 0.76284397808067 0.60839841196737 0.50000000000000 32.065 > 25 79 S 0.09571257138799 0.58677587813826 0.32234051740392 32.065 > 26 80 S 0.59571257138799 0.58677587813826 0.32234051740392 32.065 > 26 81 S 0.15428742861201 0.91322412186174 0.17765948259608 32.065 > 27 82 S 0.65428742861201 0.91322412186174 0.17765948259608 32.065 > 27 83 S 0.23715602191933 0.60839841196737 0.00000000000000 32.065 > 28 84 S 0.73715602191933 0.60839841196737 0.00000000000000 32.065 > 28 85 S 0.40428742861201 0.58677587813826 0.82234051740392 32.065 > 29 86 S 0.90428742861201 0.58677587813826 0.82234051740392 32.065 > 29 87 S 0.01284397808067 0.89160158803263 0.50000000000000 32.065 > 30 88 S 0.51284397808067 0.89160158803263 0.50000000000000 32.065 > 30 89 S 0.09571257138799 0.41322412186175 0.17765948259608 32.065 > 15 90 S 0.59571257138799 0.41322412186175 0.17765948259608 32.065 > 15 91 S 0.36793879883273 0.24999525630966 0.50000000000000 32.065 > 16 92 S 0.86793879883273 0.24999525630966 0.50000000000000 32.065 > 16 93 S 0.23715602191933 0.39160158803263 0.50000000000000 32.065 > 17 94 S 0.73715602191933 0.39160158803263 0.50000000000000 32.065 > 17 95 S 0.15428742861201 0.08677587813826 0.67765948259608 32.065 > 18 96 S 0.65428742861201 0.08677587813826 0.67765948259608 32.065 > 18 97 S 0.40428742861201 0.41322412186175 0.32234051740392 32.065 > 19 98 S 0.90428742861201 0.41322412186175 0.32234051740392 32.065 > 19 99 S 0.11793879883273 0.25000474369034 0.50000000000000 32.065 > 20 100 S 0.61793879883273 0.25000474369034 0.50000000000000 32.065 > 20 101 S 0.38206120116727 0.25000474369034 0.00000000000000 32.065 > 21 102 S 0.88206120116727 0.25000474369034 0.00000000000000 32.065 > 21 103 S 0.09571257138799 0.41322412186175 0.82234051740392 32.065 > 22 104 S 0.59571257138799 0.41322412186175 0.82234051740392 32.065 > 22 105 S 0.13206120116727 0.24999525630966 0.00000000000000 32.065 > 23 106 S 0.63206120116727 0.24999525630966 0.00000000000000 32.065 > 23 107 S 0.34571257138799 0.08677587813826 0.17765948259608 32.065 > 24 108 S 0.84571257138799 0.08677587813826 0.17765948259608 32.065 > 24 109 S 0.01284397808067 0.10839841196737 0.00000000000000 32.065 > 25 110 S 0.51284397808067 0.10839841196737 0.00000000000000 32.065 > 25 111 S 0.34571257138799 0.08677587813826 0.82234051740392 32.065 > 26 112 S 0.84571257138799 0.08677587813826 0.82234051740392 32.065 > 26 113 S 0.40428742861201 0.41322412186175 0.67765948259608 32.065 > 27 114 S 0.90428742861201 0.41322412186175 0.67765948259608 32.065 > 27 115 S 0.48715602191933 0.10839841196737 0.50000000000000 32.065 > 28 116 S 0.98715602191933 0.10839841196737 0.50000000000000 32.065 > 28 117 S 0.15428742861201 0.08677587813826 0.32234051740392 32.065 > 29 118 S 0.65428742861201 0.08677587813826 0.32234051740392 32.065 > 29 119 S 0.26284397808067 0.39160158803263 0.00000000000000 32.065 > 30 120 S 0.76284397808067 0.39160158803263 0.00000000000000 32.065 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7091281 0.0000000 0.0000000 0.0000000 5.0866903 0.0000000 0.0000000 0.0000000 5.0419830 -------------------------- Born effective charges -------------------------- 1 K 1.1979396 -0.0000000 -0.0276954 0.0000000 1.0154708 0.0000000 -0.0308208 0.0000000 1.3233750 2 K 1.1979396 -0.0000000 0.0276954 0.0000000 1.0154708 0.0000000 0.0308208 0.0000000 1.3233750 3 K 1.6227134 -0.1267983 0.0000000 0.0003920 1.4305139 0.0000000 0.0000000 0.0000000 1.2780954 4 K 1.6227134 -0.1267983 0.0000000 0.0003920 1.4305139 0.0000000 0.0000000 0.0000000 1.2780954 5 K 1.1979396 -0.0000000 -0.0276954 0.0000000 1.0154708 0.0000000 -0.0308208 0.0000000 1.3233750 6 K 1.6227134 0.1267983 0.0000000 -0.0003920 1.4305139 0.0000000 0.0000000 0.0000000 1.2780954 7 K 1.6227134 0.1267983 0.0000000 -0.0003920 1.4305139 0.0000000 0.0000000 0.0000000 1.2780954 8 K 1.1979396 -0.0000000 0.0276954 0.0000000 1.0154708 0.0000000 0.0308208 0.0000000 1.3233750 9 Ba 1.7165989 -0.0000000 0.0000000 0.0000000 2.7890751 0.0000000 0.0000000 0.0000000 2.6788980 10 Ba 1.7165989 -0.0000000 0.0000000 0.0000000 2.7890751 0.0000000 0.0000000 0.0000000 2.6788980 11 V 1.8224491 -0.5451334 0.0000000 0.1438209 2.1047172 0.0000000 0.0000000 0.0000000 2.7175190 12 V 1.8224491 -0.5451334 0.0000000 0.1438209 2.1047172 0.0000000 0.0000000 0.0000000 2.7175190 13 V 1.8224491 0.5451334 0.0000000 -0.1438209 2.1047172 0.0000000 0.0000000 0.0000000 2.7175190 14 V 1.8224491 0.5451334 0.0000000 -0.1438209 2.1047172 0.0000000 0.0000000 0.0000000 2.7175190 15 S -1.1325892 0.0301600 0.4237169 0.0983230 -1.1077883 -0.7981442 0.7923485 -0.9905267 -2.4296351 16 S -0.6895898 0.6582060 0.0000000 0.1708407 -2.7313698 0.0000000 0.0000000 0.0000000 -0.6281336 17 S -2.5466332 0.8216140 0.0000000 0.2560669 -0.9982930 0.0000000 0.0000000 0.0000000 -1.1710346 18 S -1.1325892 0.0301600 -0.4237169 0.0983230 -1.1077883 0.7981442 -0.7923485 0.9905267 -2.4296351 19 S -1.1325892 -0.0301600 0.4237169 -0.0983230 -1.1077883 0.7981442 0.7923485 0.9905267 -2.4296351 20 S -0.6895898 -0.6582060 0.0000000 -0.1708407 -2.7313698 0.0000000 0.0000000 0.0000000 -0.6281336 21 S -0.6895898 0.6582060 0.0000000 0.1708407 -2.7313698 0.0000000 0.0000000 0.0000000 -0.6281336 22 S -1.1325892 0.0301600 -0.4237169 0.0983230 -1.1077883 0.7981442 -0.7923485 0.9905267 -2.4296351 23 S -0.6895898 -0.6582060 0.0000000 -0.1708407 -2.7313698 0.0000000 0.0000000 0.0000000 -0.6281336 24 S -1.1325892 -0.0301600 0.4237169 -0.0983230 -1.1077883 0.7981442 0.7923485 0.9905267 -2.4296351 25 S -2.5466332 0.8216140 0.0000000 0.2560669 -0.9982930 0.0000000 0.0000000 0.0000000 -1.1710346 26 S -1.1325892 -0.0301600 -0.4237169 -0.0983230 -1.1077883 -0.7981442 -0.7923485 -0.9905267 -2.4296351 27 S -1.1325892 -0.0301600 -0.4237169 -0.0983230 -1.1077883 -0.7981442 -0.7923485 -0.9905267 -2.4296351 28 S -2.5466332 -0.8216140 0.0000000 -0.2560669 -0.9982930 0.0000000 0.0000000 0.0000000 -1.1710346 29 S -1.1325892 0.0301600 0.4237169 0.0983230 -1.1077883 -0.7981442 0.7923485 -0.9905267 -2.4296351 30 S -2.5466332 -0.8216140 0.0000000 -0.2560669 -0.9982930 0.0000000 0.0000000 0.0000000 -1.1710346 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 19350/19350 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2230 Number of blocks in projector: 2230 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: 568 Use submatrix version of eigh solver. (1) Block: 568 / 568 (2) Block: 250 / 568 (2) 240 eigenvectors found. (2) Block: 500 / 568 (2) 240 eigenvectors found. (2) Block: 568 / 568 (2) 62 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 558 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 340 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 340 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 340 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 314 Use standard eigh solver. Tree of FC basis block matrices: - (2230, 2193), data: False |-- (314, 312), data: True |-- (328, 324), data: True |-- (340, 333), data: True |-- (340, 333), data: True |-- (340, 333), data: True |-- (568, 558), data: False |-- (568, 558), data: False |-- (568, 16), data: (568, 26) @ (26, 16) |-- (68, 62), data: True |-- (250, 240), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.719 Solver_block: 200 / 480 - Time: 0.655 Solver_block: 300 / 480 - Time: 0.641 Solver_block: 400 / 480 - Time: 0.659 Solver_block: 480 / 480 - Time: 0.542 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.296 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 19350/19350 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2230 Number of blocks in projector: 2230 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: 568 Use submatrix version of eigh solver. (1) Block: 568 / 568 (2) Block: 250 / 568 (2) 240 eigenvectors found. (2) Block: 500 / 568 (2) 240 eigenvectors found. (2) Block: 568 / 568 (2) 62 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 558 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 340 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 340 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 340 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 314 Use standard eigh solver. Tree of FC basis block matrices: - (2230, 2193), data: False |-- (314, 312), data: True |-- (328, 324), data: True |-- (340, 333), data: True |-- (340, 333), data: True |-- (340, 333), data: True |-- (568, 558), data: False |-- (568, 558), data: False |-- (568, 16), data: (568, 26) @ (26, 16) |-- (68, 62), data: True |-- (250, 240), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 13:54:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:54:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.461127965000000 9.106762500000000 4.937829780000000 b 4.461127965000000 -9.106762500000000 4.937829780000000 c 4.461127965000000 9.106762500000000 -4.937829780000000 Atomic positions (fractional): 1 K 0.49989766076771 0.25000000000000 0.24989766076771 39.098 2 K 0.00010233923229 0.25000000000000 0.75010233923229 39.098 3 K 0.57635524776603 0.12613979007629 0.70249503784232 39.098 4 K 0.42364475223397 0.87386020992370 0.29750496215768 39.098 5 K 0.50010233923229 0.75000000000000 0.75010233923229 39.098 6 K 0.07635524776603 0.37386020992370 0.45021545768973 39.098 7 K 0.92364475223397 0.62613979007630 0.54978454231027 39.098 8 K 0.99989766076771 0.75000000000000 0.24989766076771 39.098 9 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 10 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 11 V 0.13369625074785 0.79035632228970 0.92405257303755 50.941 12 V 0.86630374925215 0.20964367771030 0.07594742696245 50.941 13 V 0.36630374925215 0.29035632228970 0.65666007154185 50.941 14 V 0.63369625074785 0.70964367771030 0.34333992845815 50.941 15 S 0.59088360445783 0.36908462537205 0.60464926463772 32.065 16 S 0.74999525630966 0.23587759766545 0.98587285397511 32.065 17 S 0.89160158803263 0.97431204383867 0.86591363187130 32.065 18 S 0.76443536073434 0.98623433982011 0.39535073536228 32.065 19 S 0.73556463926566 0.13091537462795 0.22179897908577 32.065 20 S 0.75000474369034 0.73587759766545 0.48588234135579 32.065 21 S 0.25000474369034 0.76412240233455 0.01412714602489 32.065 22 S 0.23556463926566 0.01376566017989 0.60464926463772 32.065 23 S 0.24999525630966 0.26412240233455 0.51411765864421 32.065 24 S 0.26443536073434 0.86908462537205 0.77820102091423 32.065 25 S 0.10839841196737 0.02568795616133 0.13408636812870 32.065 26 S 0.90911639554217 0.51376566017989 0.77820102091423 32.065 27 S 0.09088360445783 0.48623433982011 0.22179897908577 32.065 28 S 0.60839841196737 0.47431204383867 0.08271045580604 32.065 29 S 0.40911639554217 0.63091537462795 0.39535073536228 32.065 30 S 0.39160158803263 0.52568795616133 0.91728954419396 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.844511860000001 0.000000000000000 0.000000000000000 b 0.000000000000000 18.213525000000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.875659560000001 Atomic positions (fractional): 1 K 0.25000000000000 0.74989766076771 0.75000000000000 39.098 > 1 2 K 0.75000000000000 0.74989766076771 0.75000000000000 39.098 > 1 3 K 0.00000000000000 0.75010233923229 0.25000000000000 39.098 > 3 4 K 0.50000000000000 0.75010233923229 0.25000000000000 39.098 > 3 5 K 0.06306989503815 0.57635524776603 0.00000000000000 39.098 > 5 6 K 0.56306989503815 0.57635524776603 0.00000000000000 39.098 > 5 7 K 0.18693010496185 0.92364475223397 0.50000000000000 39.098 > 7 8 K 0.68693010496185 0.92364475223397 0.50000000000000 39.098 > 7 9 K 0.00000000000000 0.75010233923229 0.75000000000000 39.098 > 9 10 K 0.50000000000000 0.75010233923229 0.75000000000000 39.098 > 9 11 K 0.43693010496185 0.57635524776603 0.50000000000000 39.098 > 11 12 K 0.93693010496185 0.57635524776603 0.50000000000000 39.098 > 11 13 K 0.31306989503815 0.92364475223397 0.00000000000000 39.098 > 13 14 K 0.81306989503815 0.92364475223397 0.00000000000000 39.098 > 13 15 K 0.25000000000000 0.74989766076771 0.25000000000000 39.098 > 15 16 K 0.75000000000000 0.74989766076771 0.25000000000000 39.098 > 15 17 K 0.00000000000000 0.24989766076771 0.25000000000000 39.098 > 1 18 K 0.50000000000000 0.24989766076771 0.25000000000000 39.098 > 1 19 K 0.25000000000000 0.25010233923229 0.75000000000000 39.098 > 3 20 K 0.75000000000000 0.25010233923229 0.75000000000000 39.098 > 3 21 K 0.31306989503815 0.07635524776603 0.50000000000000 39.098 > 5 22 K 0.81306989503815 0.07635524776603 0.50000000000000 39.098 > 5 23 K 0.43693010496185 0.42364475223397 0.00000000000000 39.098 > 7 24 K 0.93693010496185 0.42364475223397 0.00000000000000 39.098 > 7 25 K 0.25000000000000 0.25010233923229 0.25000000000000 39.098 > 9 26 K 0.75000000000000 0.25010233923229 0.25000000000000 39.098 > 9 27 K 0.18693010496185 0.07635524776603 0.00000000000000 39.098 > 11 28 K 0.68693010496185 0.07635524776603 0.00000000000000 39.098 > 11 29 K 0.06306989503815 0.42364475223397 0.50000000000000 39.098 > 13 30 K 0.56306989503815 0.42364475223397 0.50000000000000 39.098 > 13 31 K 0.00000000000000 0.24989766076771 0.75000000000000 39.098 > 15 32 K 0.50000000000000 0.24989766076771 0.75000000000000 39.098 > 15 33 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 33 34 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 33 35 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 35 36 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 35 37 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 33 38 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 33 39 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 35 40 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 35 41 V 0.14517816114485 0.63369625074785 0.50000000000000 50.941 > 41 42 V 0.64517816114485 0.63369625074785 0.50000000000000 50.941 > 41 43 V 0.10482183885515 0.86630374925215 0.00000000000000 50.941 > 43 44 V 0.60482183885515 0.86630374925215 0.00000000000000 50.941 > 43 45 V 0.39517816114485 0.86630374925215 0.50000000000000 50.941 > 45 46 V 0.89517816114485 0.86630374925215 0.50000000000000 50.941 > 45 47 V 0.35482183885515 0.63369625074785 0.00000000000000 50.941 > 47 48 V 0.85482183885515 0.63369625074785 0.00000000000000 50.941 > 47 49 V 0.39517816114485 0.13369625074785 0.00000000000000 50.941 > 41 50 V 0.89517816114485 0.13369625074785 0.00000000000000 50.941 > 41 51 V 0.35482183885515 0.36630374925215 0.50000000000000 50.941 > 43 52 V 0.85482183885515 0.36630374925215 0.50000000000000 50.941 > 43 53 V 0.14517816114485 0.36630374925215 0.00000000000000 50.941 > 45 54 V 0.64517816114485 0.36630374925215 0.00000000000000 50.941 > 45 55 V 0.10482183885515 0.13369625074785 0.50000000000000 50.941 > 47 56 V 0.60482183885515 0.13369625074785 0.50000000000000 50.941 > 47 57 S 0.34571257138799 0.91322412186174 0.67765948259608 32.065 > 57 58 S 0.84571257138799 0.91322412186174 0.67765948259608 32.065 > 57 59 S 0.11793879883273 0.74999525630966 0.00000000000000 32.065 > 59 60 S 0.61793879883273 0.74999525630966 0.00000000000000 32.065 > 59 61 S 0.48715602191933 0.89160158803263 0.00000000000000 32.065 > 61 62 S 0.98715602191933 0.89160158803263 0.00000000000000 32.065 > 61 63 S 0.40428742861201 0.58677587813826 0.17765948259608 32.065 > 63 64 S 0.90428742861201 0.58677587813826 0.17765948259608 32.065 > 63 65 S 0.15428742861201 0.91322412186174 0.82234051740392 32.065 > 65 66 S 0.65428742861201 0.91322412186174 0.82234051740392 32.065 > 65 67 S 0.36793879883273 0.75000474369034 0.00000000000000 32.065 > 67 68 S 0.86793879883273 0.75000474369034 0.00000000000000 32.065 > 67 69 S 0.13206120116727 0.75000474369034 0.50000000000000 32.065 > 69 70 S 0.63206120116727 0.75000474369034 0.50000000000000 32.065 > 69 71 S 0.34571257138799 0.91322412186174 0.32234051740392 32.065 > 71 72 S 0.84571257138799 0.91322412186174 0.32234051740392 32.065 > 71 73 S 0.38206120116727 0.74999525630966 0.50000000000000 32.065 > 73 74 S 0.88206120116727 0.74999525630966 0.50000000000000 32.065 > 73 75 S 0.09571257138799 0.58677587813826 0.67765948259608 32.065 > 75 76 S 0.59571257138799 0.58677587813826 0.67765948259608 32.065 > 75 77 S 0.26284397808067 0.60839841196737 0.50000000000000 32.065 > 77 78 S 0.76284397808067 0.60839841196737 0.50000000000000 32.065 > 77 79 S 0.09571257138799 0.58677587813826 0.32234051740392 32.065 > 79 80 S 0.59571257138799 0.58677587813826 0.32234051740392 32.065 > 79 81 S 0.15428742861201 0.91322412186174 0.17765948259608 32.065 > 81 82 S 0.65428742861201 0.91322412186174 0.17765948259608 32.065 > 81 83 S 0.23715602191933 0.60839841196737 0.00000000000000 32.065 > 83 84 S 0.73715602191933 0.60839841196737 0.00000000000000 32.065 > 83 85 S 0.40428742861201 0.58677587813826 0.82234051740392 32.065 > 85 86 S 0.90428742861201 0.58677587813826 0.82234051740392 32.065 > 85 87 S 0.01284397808067 0.89160158803263 0.50000000000000 32.065 > 87 88 S 0.51284397808067 0.89160158803263 0.50000000000000 32.065 > 87 89 S 0.09571257138799 0.41322412186175 0.17765948259608 32.065 > 57 90 S 0.59571257138799 0.41322412186175 0.17765948259608 32.065 > 57 91 S 0.36793879883273 0.24999525630966 0.50000000000000 32.065 > 59 92 S 0.86793879883273 0.24999525630966 0.50000000000000 32.065 > 59 93 S 0.23715602191933 0.39160158803263 0.50000000000000 32.065 > 61 94 S 0.73715602191933 0.39160158803263 0.50000000000000 32.065 > 61 95 S 0.15428742861201 0.08677587813826 0.67765948259608 32.065 > 63 96 S 0.65428742861201 0.08677587813826 0.67765948259608 32.065 > 63 97 S 0.40428742861201 0.41322412186175 0.32234051740392 32.065 > 65 98 S 0.90428742861201 0.41322412186175 0.32234051740392 32.065 > 65 99 S 0.11793879883273 0.25000474369034 0.50000000000000 32.065 > 67 100 S 0.61793879883273 0.25000474369034 0.50000000000000 32.065 > 67 101 S 0.38206120116727 0.25000474369034 0.00000000000000 32.065 > 69 102 S 0.88206120116727 0.25000474369034 0.00000000000000 32.065 > 69 103 S 0.09571257138799 0.41322412186175 0.82234051740392 32.065 > 71 104 S 0.59571257138799 0.41322412186175 0.82234051740392 32.065 > 71 105 S 0.13206120116727 0.24999525630966 0.00000000000000 32.065 > 73 106 S 0.63206120116727 0.24999525630966 0.00000000000000 32.065 > 73 107 S 0.34571257138799 0.08677587813826 0.17765948259608 32.065 > 75 108 S 0.84571257138799 0.08677587813826 0.17765948259608 32.065 > 75 109 S 0.01284397808067 0.10839841196737 0.00000000000000 32.065 > 77 110 S 0.51284397808067 0.10839841196737 0.00000000000000 32.065 > 77 111 S 0.34571257138799 0.08677587813826 0.82234051740392 32.065 > 79 112 S 0.84571257138799 0.08677587813826 0.82234051740392 32.065 > 79 113 S 0.40428742861201 0.41322412186175 0.67765948259608 32.065 > 81 114 S 0.90428742861201 0.41322412186175 0.67765948259608 32.065 > 81 115 S 0.48715602191933 0.10839841196737 0.50000000000000 32.065 > 83 116 S 0.98715602191933 0.10839841196737 0.50000000000000 32.065 > 83 117 S 0.15428742861201 0.08677587813826 0.32234051740392 32.065 > 85 118 S 0.65428742861201 0.08677587813826 0.32234051740392 32.065 > 85 119 S 0.26284397808067 0.39160158803263 0.00000000000000 32.065 > 87 120 S 0.76284397808067 0.39160158803263 0.00000000000000 32.065 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7091281 0.0000000 0.0000000 0.0000000 5.0866903 0.0000000 0.0000000 0.0000000 5.0419830 -------------------------- Born effective charges -------------------------- 1 K 1.1979396 -0.0000000 -0.0276954 0.0000000 1.0154708 0.0000000 -0.0308208 0.0000000 1.3233750 2 K 1.1979396 -0.0000000 0.0276954 0.0000000 1.0154708 0.0000000 0.0308208 0.0000000 1.3233750 3 K 1.6227134 -0.1267983 0.0000000 0.0003920 1.4305139 0.0000000 0.0000000 0.0000000 1.2780954 4 K 1.6227134 -0.1267983 0.0000000 0.0003920 1.4305139 0.0000000 0.0000000 0.0000000 1.2780954 5 K 1.1979396 -0.0000000 -0.0276954 0.0000000 1.0154708 0.0000000 -0.0308208 0.0000000 1.3233750 6 K 1.6227134 0.1267983 0.0000000 -0.0003920 1.4305139 0.0000000 0.0000000 0.0000000 1.2780954 7 K 1.6227134 0.1267983 0.0000000 -0.0003920 1.4305139 0.0000000 0.0000000 0.0000000 1.2780954 8 K 1.1979396 -0.0000000 0.0276954 0.0000000 1.0154708 0.0000000 0.0308208 0.0000000 1.3233750 9 Ba 1.7165989 -0.0000000 0.0000000 0.0000000 2.7890751 0.0000000 0.0000000 0.0000000 2.6788980 10 Ba 1.7165989 -0.0000000 0.0000000 0.0000000 2.7890751 0.0000000 0.0000000 0.0000000 2.6788980 11 V 1.8224491 -0.5451334 0.0000000 0.1438209 2.1047172 0.0000000 0.0000000 0.0000000 2.7175190 12 V 1.8224491 -0.5451334 0.0000000 0.1438209 2.1047172 0.0000000 0.0000000 0.0000000 2.7175190 13 V 1.8224491 0.5451334 0.0000000 -0.1438209 2.1047172 0.0000000 0.0000000 0.0000000 2.7175190 14 V 1.8224491 0.5451334 0.0000000 -0.1438209 2.1047172 0.0000000 0.0000000 0.0000000 2.7175190 15 S -1.1325892 0.0301600 0.4237169 0.0983230 -1.1077883 -0.7981442 0.7923485 -0.9905267 -2.4296351 16 S -0.6895898 0.6582060 0.0000000 0.1708407 -2.7313698 0.0000000 0.0000000 0.0000000 -0.6281336 17 S -2.5466332 0.8216140 0.0000000 0.2560669 -0.9982930 0.0000000 0.0000000 0.0000000 -1.1710346 18 S -1.1325892 0.0301600 -0.4237169 0.0983230 -1.1077883 0.7981442 -0.7923485 0.9905267 -2.4296351 19 S -1.1325892 -0.0301600 0.4237169 -0.0983230 -1.1077883 0.7981442 0.7923485 0.9905267 -2.4296351 20 S -0.6895898 -0.6582060 0.0000000 -0.1708407 -2.7313698 0.0000000 0.0000000 0.0000000 -0.6281336 21 S -0.6895898 0.6582060 0.0000000 0.1708407 -2.7313698 0.0000000 0.0000000 0.0000000 -0.6281336 22 S -1.1325892 0.0301600 -0.4237169 0.0983230 -1.1077883 0.7981442 -0.7923485 0.9905267 -2.4296351 23 S -0.6895898 -0.6582060 0.0000000 -0.1708407 -2.7313698 0.0000000 0.0000000 0.0000000 -0.6281336 24 S -1.1325892 -0.0301600 0.4237169 -0.0983230 -1.1077883 0.7981442 0.7923485 0.9905267 -2.4296351 25 S -2.5466332 0.8216140 0.0000000 0.2560669 -0.9982930 0.0000000 0.0000000 0.0000000 -1.1710346 26 S -1.1325892 -0.0301600 -0.4237169 -0.0983230 -1.1077883 -0.7981442 -0.7923485 -0.9905267 -2.4296351 27 S -1.1325892 -0.0301600 -0.4237169 -0.0983230 -1.1077883 -0.7981442 -0.7923485 -0.9905267 -2.4296351 28 S -2.5466332 -0.8216140 0.0000000 -0.2560669 -0.9982930 0.0000000 0.0000000 0.0000000 -1.1710346 29 S -1.1325892 0.0301600 0.4237169 0.0983230 -1.1077883 -0.7981442 0.7923485 -0.9905267 -2.4296351 30 S -2.5466332 -0.8216140 0.0000000 -0.2560669 -0.9982930 0.0000000 0.0000000 0.0000000 -1.1710346 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 59, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:54:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:54:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.461127965000000 9.106762500000000 4.937829780000000 b 4.461127965000000 -9.106762500000000 4.937829780000000 c 4.461127965000000 9.106762500000000 -4.937829780000000 Atomic positions (fractional): 1 K 0.49989766076771 0.25000000000000 0.24989766076771 39.098 2 K 0.00010233923229 0.25000000000000 0.75010233923229 39.098 3 K 0.57635524776603 0.12613979007629 0.70249503784232 39.098 4 K 0.42364475223397 0.87386020992370 0.29750496215768 39.098 5 K 0.50010233923229 0.75000000000000 0.75010233923229 39.098 6 K 0.07635524776603 0.37386020992370 0.45021545768973 39.098 7 K 0.92364475223397 0.62613979007630 0.54978454231027 39.098 8 K 0.99989766076771 0.75000000000000 0.24989766076771 39.098 9 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 10 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 11 V 0.13369625074785 0.79035632228970 0.92405257303755 50.941 12 V 0.86630374925215 0.20964367771030 0.07594742696245 50.941 13 V 0.36630374925215 0.29035632228970 0.65666007154185 50.941 14 V 0.63369625074785 0.70964367771030 0.34333992845815 50.941 15 S 0.59088360445783 0.36908462537205 0.60464926463772 32.065 16 S 0.74999525630966 0.23587759766545 0.98587285397511 32.065 17 S 0.89160158803263 0.97431204383867 0.86591363187130 32.065 18 S 0.76443536073434 0.98623433982011 0.39535073536228 32.065 19 S 0.73556463926566 0.13091537462795 0.22179897908577 32.065 20 S 0.75000474369034 0.73587759766545 0.48588234135579 32.065 21 S 0.25000474369034 0.76412240233455 0.01412714602489 32.065 22 S 0.23556463926566 0.01376566017989 0.60464926463772 32.065 23 S 0.24999525630966 0.26412240233455 0.51411765864421 32.065 24 S 0.26443536073434 0.86908462537205 0.77820102091423 32.065 25 S 0.10839841196737 0.02568795616133 0.13408636812870 32.065 26 S 0.90911639554217 0.51376566017989 0.77820102091423 32.065 27 S 0.09088360445783 0.48623433982011 0.22179897908577 32.065 28 S 0.60839841196737 0.47431204383867 0.08271045580604 32.065 29 S 0.40911639554217 0.63091537462795 0.39535073536228 32.065 30 S 0.39160158803263 0.52568795616133 0.91728954419396 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.844511860000001 0.000000000000000 0.000000000000000 b 0.000000000000000 18.213525000000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.875659560000001 Atomic positions (fractional): 1 K 0.25000000000000 0.74989766076771 0.75000000000000 39.098 > 1 2 K 0.75000000000000 0.74989766076771 0.75000000000000 39.098 > 1 3 K 0.00000000000000 0.75010233923229 0.25000000000000 39.098 > 3 4 K 0.50000000000000 0.75010233923229 0.25000000000000 39.098 > 3 5 K 0.06306989503815 0.57635524776603 0.00000000000000 39.098 > 5 6 K 0.56306989503815 0.57635524776603 0.00000000000000 39.098 > 5 7 K 0.18693010496185 0.92364475223397 0.50000000000000 39.098 > 7 8 K 0.68693010496185 0.92364475223397 0.50000000000000 39.098 > 7 9 K 0.00000000000000 0.75010233923229 0.75000000000000 39.098 > 9 10 K 0.50000000000000 0.75010233923229 0.75000000000000 39.098 > 9 11 K 0.43693010496185 0.57635524776603 0.50000000000000 39.098 > 11 12 K 0.93693010496185 0.57635524776603 0.50000000000000 39.098 > 11 13 K 0.31306989503815 0.92364475223397 0.00000000000000 39.098 > 13 14 K 0.81306989503815 0.92364475223397 0.00000000000000 39.098 > 13 15 K 0.25000000000000 0.74989766076771 0.25000000000000 39.098 > 15 16 K 0.75000000000000 0.74989766076771 0.25000000000000 39.098 > 15 17 K 0.00000000000000 0.24989766076771 0.25000000000000 39.098 > 1 18 K 0.50000000000000 0.24989766076771 0.25000000000000 39.098 > 1 19 K 0.25000000000000 0.25010233923229 0.75000000000000 39.098 > 3 20 K 0.75000000000000 0.25010233923229 0.75000000000000 39.098 > 3 21 K 0.31306989503815 0.07635524776603 0.50000000000000 39.098 > 5 22 K 0.81306989503815 0.07635524776603 0.50000000000000 39.098 > 5 23 K 0.43693010496185 0.42364475223397 0.00000000000000 39.098 > 7 24 K 0.93693010496185 0.42364475223397 0.00000000000000 39.098 > 7 25 K 0.25000000000000 0.25010233923229 0.25000000000000 39.098 > 9 26 K 0.75000000000000 0.25010233923229 0.25000000000000 39.098 > 9 27 K 0.18693010496185 0.07635524776603 0.00000000000000 39.098 > 11 28 K 0.68693010496185 0.07635524776603 0.00000000000000 39.098 > 11 29 K 0.06306989503815 0.42364475223397 0.50000000000000 39.098 > 13 30 K 0.56306989503815 0.42364475223397 0.50000000000000 39.098 > 13 31 K 0.00000000000000 0.24989766076771 0.75000000000000 39.098 > 15 32 K 0.50000000000000 0.24989766076771 0.75000000000000 39.098 > 15 33 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 33 34 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 33 35 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 35 36 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 35 37 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 33 38 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 33 39 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 35 40 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 35 41 V 0.14517816114485 0.63369625074785 0.50000000000000 50.941 > 41 42 V 0.64517816114485 0.63369625074785 0.50000000000000 50.941 > 41 43 V 0.10482183885515 0.86630374925215 0.00000000000000 50.941 > 43 44 V 0.60482183885515 0.86630374925215 0.00000000000000 50.941 > 43 45 V 0.39517816114485 0.86630374925215 0.50000000000000 50.941 > 45 46 V 0.89517816114485 0.86630374925215 0.50000000000000 50.941 > 45 47 V 0.35482183885515 0.63369625074785 0.00000000000000 50.941 > 47 48 V 0.85482183885515 0.63369625074785 0.00000000000000 50.941 > 47 49 V 0.39517816114485 0.13369625074785 0.00000000000000 50.941 > 41 50 V 0.89517816114485 0.13369625074785 0.00000000000000 50.941 > 41 51 V 0.35482183885515 0.36630374925215 0.50000000000000 50.941 > 43 52 V 0.85482183885515 0.36630374925215 0.50000000000000 50.941 > 43 53 V 0.14517816114485 0.36630374925215 0.00000000000000 50.941 > 45 54 V 0.64517816114485 0.36630374925215 0.00000000000000 50.941 > 45 55 V 0.10482183885515 0.13369625074785 0.50000000000000 50.941 > 47 56 V 0.60482183885515 0.13369625074785 0.50000000000000 50.941 > 47 57 S 0.34571257138799 0.91322412186174 0.67765948259608 32.065 > 57 58 S 0.84571257138799 0.91322412186174 0.67765948259608 32.065 > 57 59 S 0.11793879883273 0.74999525630966 0.00000000000000 32.065 > 59 60 S 0.61793879883273 0.74999525630966 0.00000000000000 32.065 > 59 61 S 0.48715602191933 0.89160158803263 0.00000000000000 32.065 > 61 62 S 0.98715602191933 0.89160158803263 0.00000000000000 32.065 > 61 63 S 0.40428742861201 0.58677587813826 0.17765948259608 32.065 > 63 64 S 0.90428742861201 0.58677587813826 0.17765948259608 32.065 > 63 65 S 0.15428742861201 0.91322412186174 0.82234051740392 32.065 > 65 66 S 0.65428742861201 0.91322412186174 0.82234051740392 32.065 > 65 67 S 0.36793879883273 0.75000474369034 0.00000000000000 32.065 > 67 68 S 0.86793879883273 0.75000474369034 0.00000000000000 32.065 > 67 69 S 0.13206120116727 0.75000474369034 0.50000000000000 32.065 > 69 70 S 0.63206120116727 0.75000474369034 0.50000000000000 32.065 > 69 71 S 0.34571257138799 0.91322412186174 0.32234051740392 32.065 > 71 72 S 0.84571257138799 0.91322412186174 0.32234051740392 32.065 > 71 73 S 0.38206120116727 0.74999525630966 0.50000000000000 32.065 > 73 74 S 0.88206120116727 0.74999525630966 0.50000000000000 32.065 > 73 75 S 0.09571257138799 0.58677587813826 0.67765948259608 32.065 > 75 76 S 0.59571257138799 0.58677587813826 0.67765948259608 32.065 > 75 77 S 0.26284397808067 0.60839841196737 0.50000000000000 32.065 > 77 78 S 0.76284397808067 0.60839841196737 0.50000000000000 32.065 > 77 79 S 0.09571257138799 0.58677587813826 0.32234051740392 32.065 > 79 80 S 0.59571257138799 0.58677587813826 0.32234051740392 32.065 > 79 81 S 0.15428742861201 0.91322412186174 0.17765948259608 32.065 > 81 82 S 0.65428742861201 0.91322412186174 0.17765948259608 32.065 > 81 83 S 0.23715602191933 0.60839841196737 0.00000000000000 32.065 > 83 84 S 0.73715602191933 0.60839841196737 0.00000000000000 32.065 > 83 85 S 0.40428742861201 0.58677587813826 0.82234051740392 32.065 > 85 86 S 0.90428742861201 0.58677587813826 0.82234051740392 32.065 > 85 87 S 0.01284397808067 0.89160158803263 0.50000000000000 32.065 > 87 88 S 0.51284397808067 0.89160158803263 0.50000000000000 32.065 > 87 89 S 0.09571257138799 0.41322412186175 0.17765948259608 32.065 > 57 90 S 0.59571257138799 0.41322412186175 0.17765948259608 32.065 > 57 91 S 0.36793879883273 0.24999525630966 0.50000000000000 32.065 > 59 92 S 0.86793879883273 0.24999525630966 0.50000000000000 32.065 > 59 93 S 0.23715602191933 0.39160158803263 0.50000000000000 32.065 > 61 94 S 0.73715602191933 0.39160158803263 0.50000000000000 32.065 > 61 95 S 0.15428742861201 0.08677587813826 0.67765948259608 32.065 > 63 96 S 0.65428742861201 0.08677587813826 0.67765948259608 32.065 > 63 97 S 0.40428742861201 0.41322412186175 0.32234051740392 32.065 > 65 98 S 0.90428742861201 0.41322412186175 0.32234051740392 32.065 > 65 99 S 0.11793879883273 0.25000474369034 0.50000000000000 32.065 > 67 100 S 0.61793879883273 0.25000474369034 0.50000000000000 32.065 > 67 101 S 0.38206120116727 0.25000474369034 0.00000000000000 32.065 > 69 102 S 0.88206120116727 0.25000474369034 0.00000000000000 32.065 > 69 103 S 0.09571257138799 0.41322412186175 0.82234051740392 32.065 > 71 104 S 0.59571257138799 0.41322412186175 0.82234051740392 32.065 > 71 105 S 0.13206120116727 0.24999525630966 0.00000000000000 32.065 > 73 106 S 0.63206120116727 0.24999525630966 0.00000000000000 32.065 > 73 107 S 0.34571257138799 0.08677587813826 0.17765948259608 32.065 > 75 108 S 0.84571257138799 0.08677587813826 0.17765948259608 32.065 > 75 109 S 0.01284397808067 0.10839841196737 0.00000000000000 32.065 > 77 110 S 0.51284397808067 0.10839841196737 0.00000000000000 32.065 > 77 111 S 0.34571257138799 0.08677587813826 0.82234051740392 32.065 > 79 112 S 0.84571257138799 0.08677587813826 0.82234051740392 32.065 > 79 113 S 0.40428742861201 0.41322412186175 0.67765948259608 32.065 > 81 114 S 0.90428742861201 0.41322412186175 0.67765948259608 32.065 > 81 115 S 0.48715602191933 0.10839841196737 0.50000000000000 32.065 > 83 116 S 0.98715602191933 0.10839841196737 0.50000000000000 32.065 > 83 117 S 0.15428742861201 0.08677587813826 0.32234051740392 32.065 > 85 118 S 0.65428742861201 0.08677587813826 0.32234051740392 32.065 > 85 119 S 0.26284397808067 0.39160158803263 0.00000000000000 32.065 > 87 120 S 0.76284397808067 0.39160158803263 0.00000000000000 32.065 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7091281 0.0000000 0.0000000 0.0000000 5.0866903 0.0000000 0.0000000 0.0000000 5.0419830 -------------------------- Born effective charges -------------------------- 1 K 1.1979396 -0.0000000 -0.0276954 0.0000000 1.0154708 0.0000000 -0.0308208 0.0000000 1.3233750 2 K 1.1979396 -0.0000000 0.0276954 0.0000000 1.0154708 0.0000000 0.0308208 0.0000000 1.3233750 3 K 1.6227134 -0.1267983 0.0000000 0.0003920 1.4305139 0.0000000 0.0000000 0.0000000 1.2780954 4 K 1.6227134 -0.1267983 0.0000000 0.0003920 1.4305139 0.0000000 0.0000000 0.0000000 1.2780954 5 K 1.1979396 -0.0000000 -0.0276954 0.0000000 1.0154708 0.0000000 -0.0308208 0.0000000 1.3233750 6 K 1.6227134 0.1267983 0.0000000 -0.0003920 1.4305139 0.0000000 0.0000000 0.0000000 1.2780954 7 K 1.6227134 0.1267983 0.0000000 -0.0003920 1.4305139 0.0000000 0.0000000 0.0000000 1.2780954 8 K 1.1979396 -0.0000000 0.0276954 0.0000000 1.0154708 0.0000000 0.0308208 0.0000000 1.3233750 9 Ba 1.7165989 -0.0000000 0.0000000 0.0000000 2.7890751 0.0000000 0.0000000 0.0000000 2.6788980 10 Ba 1.7165989 -0.0000000 0.0000000 0.0000000 2.7890751 0.0000000 0.0000000 0.0000000 2.6788980 11 V 1.8224491 -0.5451334 0.0000000 0.1438209 2.1047172 0.0000000 0.0000000 0.0000000 2.7175190 12 V 1.8224491 -0.5451334 0.0000000 0.1438209 2.1047172 0.0000000 0.0000000 0.0000000 2.7175190 13 V 1.8224491 0.5451334 0.0000000 -0.1438209 2.1047172 0.0000000 0.0000000 0.0000000 2.7175190 14 V 1.8224491 0.5451334 0.0000000 -0.1438209 2.1047172 0.0000000 0.0000000 0.0000000 2.7175190 15 S -1.1325892 0.0301600 0.4237169 0.0983230 -1.1077883 -0.7981442 0.7923485 -0.9905267 -2.4296351 16 S -0.6895898 0.6582060 0.0000000 0.1708407 -2.7313698 0.0000000 0.0000000 0.0000000 -0.6281336 17 S -2.5466332 0.8216140 0.0000000 0.2560669 -0.9982930 0.0000000 0.0000000 0.0000000 -1.1710346 18 S -1.1325892 0.0301600 -0.4237169 0.0983230 -1.1077883 0.7981442 -0.7923485 0.9905267 -2.4296351 19 S -1.1325892 -0.0301600 0.4237169 -0.0983230 -1.1077883 0.7981442 0.7923485 0.9905267 -2.4296351 20 S -0.6895898 -0.6582060 0.0000000 -0.1708407 -2.7313698 0.0000000 0.0000000 0.0000000 -0.6281336 21 S -0.6895898 0.6582060 0.0000000 0.1708407 -2.7313698 0.0000000 0.0000000 0.0000000 -0.6281336 22 S -1.1325892 0.0301600 -0.4237169 0.0983230 -1.1077883 0.7981442 -0.7923485 0.9905267 -2.4296351 23 S -0.6895898 -0.6582060 0.0000000 -0.1708407 -2.7313698 0.0000000 0.0000000 0.0000000 -0.6281336 24 S -1.1325892 -0.0301600 0.4237169 -0.0983230 -1.1077883 0.7981442 0.7923485 0.9905267 -2.4296351 25 S -2.5466332 0.8216140 0.0000000 0.2560669 -0.9982930 0.0000000 0.0000000 0.0000000 -1.1710346 26 S -1.1325892 -0.0301600 -0.4237169 -0.0983230 -1.1077883 -0.7981442 -0.7923485 -0.9905267 -2.4296351 27 S -1.1325892 -0.0301600 -0.4237169 -0.0983230 -1.1077883 -0.7981442 -0.7923485 -0.9905267 -2.4296351 28 S -2.5466332 -0.8216140 0.0000000 -0.2560669 -0.9982930 0.0000000 0.0000000 0.0000000 -1.1710346 29 S -1.1325892 0.0301600 0.4237169 0.0983230 -1.1077883 -0.7981442 0.7923485 -0.9905267 -2.4296351 30 S -2.5466332 -0.8216140 0.0000000 -0.2560669 -0.9982930 0.0000000 0.0000000 0.0000000 -1.1710346 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... Generalized regular grid: [ 1 3 60 ] Grid generation matrix: [ 0 6 6 ] [ 3 0 3 ] [ 5 5 0 ] 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: 0.45, Number of G-points: 275, Lambda: 0.10 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: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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 1.272 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 2.980 ( 0.000 0.000 0.000) 0.000 3.108 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.247 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.555 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 3.884 ( 0.000 0.000 0.000) 0.000 3.960 ( 0.000 0.000 0.000) 0.000 4.015 ( 0.000 0.000 0.000) 0.000 4.079 ( 0.000 0.000 0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.104 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 5.124 ( 0.000 0.000 0.000) 0.000 5.191 ( 0.000 0.000 0.000) 0.000 5.219 ( 0.000 0.000 0.000) 0.000 5.269 ( 0.000 0.000 0.000) 0.000 5.332 ( 0.000 0.000 0.000) 0.000 5.344 ( 0.000 0.000 0.000) 0.000 5.464 ( 0.000 0.000 0.000) 0.000 5.669 ( 0.000 0.000 0.000) 0.000 5.838 ( 0.000 0.000 0.000) 0.000 5.903 ( 0.000 0.000 0.000) 0.000 5.957 ( 0.000 0.000 0.000) 0.000 6.004 ( 0.000 0.000 0.000) 0.000 6.042 ( 0.000 0.000 0.000) 0.000 6.046 ( 0.000 0.000 0.000) 0.000 6.096 ( 0.000 0.000 0.000) 0.000 6.113 ( 0.000 0.000 0.000) 0.000 6.153 ( 0.000 0.000 0.000) 0.000 6.181 ( 0.000 0.000 0.000) 0.000 6.202 ( 0.000 0.000 0.000) 0.000 6.271 ( 0.000 0.000 0.000) 0.000 12.516 ( 0.000 0.000 0.000) 0.000 12.547 ( 0.000 0.000 0.000) 0.000 12.589 ( 0.000 0.000 0.000) 0.000 12.619 ( 0.000 0.000 0.000) 0.000 14.310 ( 0.000 0.000 0.000) 0.000 14.429 ( 0.000 0.000 0.000) 0.000 14.543 ( 0.000 0.000 0.000) 0.000 14.570 ( 0.000 0.000 0.000) 0.000 14.580 ( 0.000 0.000 0.000) 0.000 14.747 ( 0.000 0.000 0.000) 0.000 14.887 ( 0.000 0.000 0.000) 0.000 15.028 ( 0.000 0.000 0.000) 0.000 15.065 ( 0.000 0.000 0.000) 0.000 15.155 ( 0.000 0.000 0.000) 0.000 15.236 ( 0.000 0.000 0.000) 0.000 15.382 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 14.597 -7.983 0.000) 16.637 0.808 ( 11.161 -13.104 -0.000) 17.213 1.297 ( 5.954 7.009 0.000) 9.197 1.421 ( 20.388 1.000 0.000) 20.413 1.460 ( -5.644 -3.318 -0.000) 6.547 1.504 ( 1.239 1.924 0.000) 2.288 1.590 ( 4.816 -2.305 0.000) 5.339 1.685 ( -4.630 3.551 0.000) 5.835 1.760 ( 2.682 -2.025 -0.000) 3.361 1.859 ( -5.332 -0.771 -0.000) 5.388 1.903 ( -0.283 0.834 0.000) 0.880 1.925 ( 0.340 6.591 0.000) 6.600 1.933 ( 0.088 2.148 0.000) 2.150 1.968 ( 4.538 -0.682 0.000) 4.589 2.052 ( 1.599 -1.003 -0.000) 1.888 2.065 ( 0.402 -2.075 -0.000) 2.113 2.106 ( -1.200 0.543 -0.000) 1.317 2.156 ( 3.427 3.861 0.000) 5.163 2.174 ( -3.772 -1.771 -0.000) 4.167 2.177 ( 0.953 0.577 0.000) 1.114 2.254 ( -1.082 -0.396 -0.000) 1.152 2.343 ( -3.549 -4.406 -0.000) 5.658 2.391 ( 5.087 -1.357 0.000) 5.265 2.481 ( -0.981 -5.989 -0.000) 6.069 2.527 ( 0.234 -0.646 -0.000) 0.687 2.574 ( 4.249 -2.621 0.000) 4.992 2.618 ( 0.543 3.549 0.000) 3.590 2.699 ( 0.980 -0.635 -0.000) 1.167 2.809 ( 2.311 -0.803 0.000) 2.447 2.829 ( 1.971 -1.680 -0.000) 2.589 2.902 ( -2.016 -0.335 -0.000) 2.043 2.989 ( -2.040 -0.968 -0.000) 2.258 3.010 ( 2.017 2.474 0.000) 3.192 3.126 ( 2.229 -2.647 -0.000) 3.460 3.176 ( 0.925 0.925 0.000) 1.308 3.252 ( 1.138 1.798 0.000) 2.128 3.292 ( 2.514 -1.511 0.000) 2.933 3.410 ( -6.989 -0.514 -0.000) 7.008 3.470 ( -1.399 0.477 -0.000) 1.478 3.513 ( -2.591 1.889 0.000) 3.206 3.600 ( -2.245 1.297 -0.000) 2.593 3.613 ( -1.647 0.783 -0.000) 1.824 3.620 ( -1.704 1.117 0.000) 2.038 3.654 ( 4.780 0.706 0.000) 4.832 3.729 ( -4.019 1.001 -0.000) 4.142 3.798 ( -5.057 1.249 -0.000) 5.209 3.880 ( -1.684 -0.157 -0.000) 1.691 3.919 ( 1.413 0.151 0.000) 1.421 3.969 ( -2.872 3.172 0.000) 4.279 3.971 ( 2.065 -0.334 0.000) 2.092 4.078 ( -0.117 -0.290 -0.000) 0.313 4.093 ( -1.139 -1.778 -0.000) 2.112 4.250 ( 3.432 0.728 0.000) 3.508 4.460 ( -6.396 2.328 -0.000) 6.807 5.160 ( 0.554 0.808 0.000) 0.980 5.199 ( 1.717 0.207 0.000) 1.729 5.236 ( -1.527 -1.616 -0.000) 2.223 5.265 ( -0.394 -0.667 -0.000) 0.774 5.297 ( -0.556 0.180 -0.000) 0.584 5.368 ( 0.505 0.301 0.000) 0.588 5.486 ( 0.906 0.180 0.000) 0.924 5.669 ( -0.393 -0.662 -0.000) 0.769 5.898 ( -0.036 0.408 0.000) 0.410 5.919 ( 0.917 0.244 0.000) 0.949 5.953 ( 2.561 0.550 0.000) 2.619 5.978 ( 0.771 -0.140 0.000) 0.783 6.013 ( -1.358 -0.088 -0.000) 1.361 6.046 ( -3.525 -1.955 -0.000) 4.031 6.095 ( 2.461 -0.025 0.000) 2.461 6.103 ( 0.098 2.439 0.000) 2.441 6.162 ( 0.141 -0.357 -0.000) 0.383 6.199 ( -0.599 -1.610 -0.000) 1.718 6.206 ( -2.944 -0.075 -0.000) 2.945 6.222 ( 0.390 0.696 0.000) 0.798 12.540 ( 0.631 -0.145 0.000) 0.648 12.555 ( 0.398 -0.708 -0.000) 0.812 12.582 ( -0.054 0.559 0.000) 0.562 12.604 ( -0.655 0.345 -0.000) 0.740 14.238 ( -1.939 0.647 -0.000) 2.044 14.522 ( -1.192 0.113 -0.000) 1.198 14.534 ( -1.810 -1.777 -0.000) 2.536 14.613 ( 0.738 -4.077 -0.000) 4.143 14.729 ( 3.632 8.759 0.000) 9.482 14.794 ( 1.169 -0.140 0.000) 1.177 14.923 ( 1.097 -0.304 0.000) 1.138 15.000 ( -0.507 1.272 0.000) 1.370 15.043 ( -0.111 0.122 0.000) 0.165 15.240 ( 2.841 1.607 0.000) 3.264 15.343 ( -1.253 0.199 -0.000) 1.269 15.472 ( -4.107 -7.836 -0.000) 8.847 ======================= Grid point 3 (3/42) ======================= q-point: (-0.35 0.15 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 9.881 -12.669 -11.927) 20.010 0.804 ( 14.326 -8.257 -15.675) 22.785 1.134 ( 14.543 -10.390 -22.779) 28.955 1.322 ( 1.304 5.651 -8.653) 10.417 1.434 ( 0.793 1.411 1.752) 2.385 1.562 ( 2.102 -3.110 -3.502) 5.134 1.607 ( -1.777 4.134 -1.996) 4.922 1.684 ( -0.877 5.481 4.363) 7.060 1.747 ( 2.405 2.348 -1.219) 3.575 1.837 ( 2.427 0.906 2.907) 3.894 1.873 ( -0.244 1.086 3.524) 3.695 1.890 ( 1.356 -1.227 1.099) 2.133 1.949 ( 0.958 2.037 -1.524) 2.719 1.995 ( -0.292 2.460 -2.743) 3.696 2.076 ( -3.959 -0.793 0.850) 4.126 2.090 ( 2.220 4.319 -1.778) 5.171 2.131 ( -1.161 2.568 -4.888) 5.643 2.149 ( -3.122 -2.199 -3.216) 4.992 2.181 ( -0.898 -1.014 -0.780) 1.563 2.248 ( -0.355 -3.328 -1.993) 3.895 2.309 ( 0.820 0.624 -1.264) 1.631 2.340 ( 2.497 0.799 -1.472) 3.006 2.370 ( 2.194 -1.382 -2.194) 3.396 2.452 ( 5.318 -2.635 0.815) 5.991 2.500 ( -1.365 -5.018 5.119) 7.298 2.565 ( 4.171 2.301 -0.486) 4.789 2.606 ( 0.123 -6.207 -1.841) 6.475 2.643 ( 1.713 -3.691 -0.210) 4.075 2.803 ( 1.134 1.586 -1.483) 2.449 2.824 ( -1.559 -0.887 1.026) 2.066 2.856 ( -0.877 -2.027 1.096) 2.465 2.951 ( 2.358 -0.861 0.677) 2.600 3.018 ( 0.938 1.030 1.584) 2.110 3.058 ( -0.618 -1.294 -2.060) 2.510 3.135 ( 1.268 0.871 4.504) 4.759 3.215 ( 0.755 -0.734 2.181) 2.422 3.244 ( 1.041 -0.502 2.287) 2.562 3.353 ( 2.133 1.462 8.009) 8.416 3.453 ( 1.735 1.250 6.084) 6.449 3.525 ( -2.238 0.195 2.402) 3.289 3.601 ( 0.466 -0.942 -2.684) 2.882 3.626 ( -5.320 -0.075 -1.128) 5.439 3.667 ( -7.499 0.904 1.036) 7.624 3.745 ( -3.153 0.097 1.169) 3.365 3.791 ( -1.614 0.688 0.547) 1.838 3.851 ( 2.804 0.411 1.987) 3.461 3.855 ( -3.255 0.887 0.638) 3.433 3.895 ( -0.346 0.202 0.083) 0.409 3.977 ( -6.255 -0.143 0.518) 6.278 4.043 ( -0.439 0.808 -0.600) 1.098 4.047 ( -0.398 -0.648 2.699) 2.804 4.069 ( 2.565 2.224 0.619) 3.451 4.231 ( 1.102 -2.750 -1.113) 3.165 4.496 ( 0.791 8.794 1.903) 9.032 5.152 ( 0.744 -0.469 -0.119) 0.888 5.170 ( 0.934 1.715 0.094) 1.955 5.248 ( -0.527 -2.135 0.846) 2.356 5.267 ( -0.353 -0.464 0.266) 0.641 5.347 ( -0.683 0.938 -2.565) 2.816 5.399 ( -0.182 0.582 -3.762) 3.811 5.469 ( -0.088 -0.197 0.124) 0.249 5.654 ( -0.560 -0.718 2.343) 2.514 5.862 ( 1.522 -0.345 0.255) 1.582 5.929 ( 0.501 -0.032 -0.820) 0.961 5.935 ( -0.632 1.400 0.788) 1.727 5.970 ( 0.917 0.028 -1.130) 1.455 6.037 ( 0.100 1.288 0.551) 1.404 6.067 ( -1.220 0.616 -1.042) 1.719 6.108 ( -2.206 -1.967 0.427) 2.986 6.115 ( 0.799 0.774 -1.473) 1.846 6.149 ( 0.246 -0.592 -0.149) 0.659 6.196 ( -0.703 -1.637 0.833) 1.966 6.206 ( 0.070 -0.475 0.787) 0.922 6.250 ( -0.854 -0.045 0.407) 0.947 12.532 ( 0.597 -0.367 -0.348) 0.783 12.551 ( 0.116 -0.425 0.012) 0.441 12.584 ( -0.030 0.528 -0.067) 0.533 12.606 ( -0.182 0.452 0.531) 0.721 14.308 ( -1.950 1.243 -2.815) 3.643 14.459 ( 1.330 -1.709 2.627) 3.404 14.581 ( -1.151 -1.252 0.379) 1.742 14.593 ( 0.389 -2.765 0.147) 2.796 14.747 ( -0.575 1.061 -2.961) 3.198 14.831 ( 1.791 7.060 -4.330) 8.473 14.920 ( -0.837 3.816 -2.757) 4.782 15.000 ( -0.602 0.710 0.988) 1.357 15.073 ( 0.909 -0.288 -2.410) 2.592 15.167 ( 3.451 3.053 0.378) 4.623 15.387 ( -1.300 0.678 -1.951) 2.440 15.556 ( -7.169 -9.645 4.424) 12.806 ======================= Grid point 4 (4/42) ======================= q-point: ( 0.32 -0.52 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -6.455 3.546 -5.951) 9.469 1.163 ( -3.515 1.436 -11.742) 12.341 1.310 ( 2.348 -0.521 1.418) 2.792 1.462 ( 3.563 -3.999 -5.585) 7.738 1.505 ( -2.683 -1.586 -6.095) 6.845 1.578 ( 4.898 -3.526 -0.939) 6.108 1.672 ( -1.518 3.432 0.794) 3.836 1.719 ( 1.269 1.614 -0.050) 2.054 1.783 ( -0.158 0.473 0.638) 0.810 1.801 ( 2.455 0.385 -0.998) 2.678 1.858 ( 1.657 -0.129 3.904) 4.243 1.868 ( -0.625 2.612 1.763) 3.213 1.961 ( -2.474 0.912 -0.488) 2.682 2.001 ( 0.743 -0.286 -1.546) 1.739 2.074 ( -2.963 -0.068 -3.395) 4.506 2.112 ( 0.348 0.599 -1.166) 1.357 2.152 ( -1.647 -1.432 -2.364) 3.218 2.173 ( 0.117 -1.020 -1.830) 2.098 2.213 ( -0.286 1.161 -4.627) 4.779 2.250 ( 3.905 -1.111 -5.010) 6.448 2.333 ( -3.854 -0.954 -4.674) 6.133 2.372 ( -0.029 0.070 -8.252) 8.252 2.458 ( -1.613 1.776 0.889) 2.559 2.507 ( 3.368 -0.647 -0.296) 3.442 2.532 ( -1.510 2.586 -1.531) 3.364 2.594 ( 0.427 -3.326 0.795) 3.447 2.676 ( -1.886 -0.919 -0.521) 2.161 2.684 ( -0.952 -0.675 -0.422) 1.241 2.809 ( -1.821 1.767 3.025) 3.948 2.828 ( 2.914 0.188 1.829) 3.446 2.898 ( -0.170 -0.072 -1.545) 1.556 2.964 ( -2.889 2.764 0.232) 4.005 3.025 ( 3.072 0.655 -1.459) 3.464 3.064 ( -1.680 -2.793 4.384) 5.463 3.156 ( 1.078 -0.524 1.728) 2.103 3.278 ( -1.829 0.034 2.568) 3.153 3.297 ( -0.813 0.380 4.610) 4.696 3.382 ( 2.099 0.841 -2.667) 3.497 3.427 ( -0.262 -0.630 2.538) 2.628 3.473 ( 2.960 -1.097 -0.325) 3.173 3.495 ( -1.056 -0.358 0.945) 1.462 3.528 ( 0.714 -0.046 3.554) 3.625 3.583 ( 0.216 0.538 7.222) 7.245 3.673 ( 0.078 -0.182 -3.073) 3.079 3.700 ( 0.720 -0.547 -1.253) 1.545 3.771 ( -0.197 0.077 5.826) 5.830 3.852 ( 0.866 0.093 -0.000) 0.871 3.871 ( -0.584 -0.440 0.170) 0.751 3.900 ( -0.057 -0.048 2.746) 2.747 4.016 ( -0.595 -0.018 4.327) 4.368 4.093 ( 1.612 0.228 -3.926) 4.250 4.104 ( -2.471 -0.946 -2.114) 3.386 4.255 ( 4.145 0.612 3.411) 5.403 4.338 ( -1.868 0.518 2.296) 3.005 5.167 ( 0.815 0.120 -0.764) 1.123 5.204 ( 0.335 1.094 0.418) 1.218 5.232 ( -1.284 -1.226 0.467) 1.835 5.255 ( -0.190 0.082 0.573) 0.609 5.329 ( 0.137 -0.105 -3.067) 3.072 5.396 ( 0.055 -0.082 -2.402) 2.404 5.481 ( 0.088 0.088 1.266) 1.272 5.637 ( -0.278 0.014 2.934) 2.948 5.891 ( -0.290 -0.658 -0.044) 0.720 5.944 ( 0.288 0.663 -0.134) 0.735 5.959 ( 2.127 2.381 -0.235) 3.202 5.981 ( 0.557 -0.156 0.292) 0.648 6.014 ( -1.718 -1.437 -0.506) 2.296 6.037 ( -1.065 -0.595 -0.951) 1.547 6.080 ( 0.384 -0.405 0.420) 0.699 6.134 ( 0.655 1.139 1.410) 1.927 6.164 ( -1.121 -0.726 -1.183) 1.784 6.172 ( 0.869 0.434 -0.831) 1.278 6.202 ( 0.036 0.462 -0.255) 0.529 6.216 ( -0.714 -1.066 0.982) 1.616 12.554 ( -0.183 -0.030 -0.449) 0.486 12.565 ( -0.326 0.155 -0.148) 0.390 12.580 ( -0.080 -0.144 0.267) 0.313 12.586 ( 0.628 0.023 0.317) 0.704 14.247 ( 0.342 -0.224 -2.937) 2.965 14.488 ( -0.976 0.646 2.055) 2.365 14.533 ( 0.099 -0.305 -0.638) 0.714 14.604 ( 0.190 2.606 1.275) 2.908 14.765 ( -0.401 -0.432 -1.845) 1.936 14.852 ( 0.970 -5.104 -2.785) 5.895 14.901 ( 0.510 0.599 2.166) 2.305 14.985 ( -0.248 -1.802 0.701) 1.949 15.100 ( 0.015 1.384 -4.403) 4.615 15.239 ( 2.506 3.745 0.374) 4.522 15.338 ( 0.361 -0.032 -0.809) 0.887 15.447 ( -3.719 -1.063 2.294) 4.497 ======================= Grid point 5 (5/42) ======================= q-point: (-0.02 -0.18 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -10.869 0.000 -16.829) 20.034 0.723 ( -18.624 0.000 -16.098) 24.617 1.031 ( -18.364 0.000 -29.206) 34.500 1.414 ( 2.865 -0.000 4.952) 5.721 1.427 ( -2.593 0.000 -9.803) 10.140 1.505 ( -2.278 0.000 -4.136) 4.722 1.689 ( 3.754 -0.000 2.055) 4.280 1.716 ( -1.489 0.000 -2.267) 2.712 1.788 ( -0.038 -0.000 1.892) 1.892 1.803 ( -3.076 -0.000 -0.001) 3.076 1.891 ( -0.142 -0.000 3.438) 3.441 1.893 ( -0.241 -0.000 6.805) 6.809 1.997 ( -2.481 0.000 -3.970) 4.681 2.002 ( 3.116 0.000 -0.817) 3.221 2.084 ( -0.863 -0.000 3.146) 3.262 2.095 ( 3.499 0.000 -2.526) 4.315 2.131 ( 4.047 -0.000 6.865) 7.969 2.158 ( 1.822 0.000 -5.162) 5.475 2.162 ( -0.192 0.000 -3.301) 3.306 2.218 ( -1.087 0.000 -5.496) 5.603 2.253 ( -1.161 0.000 -1.143) 1.629 2.344 ( -1.738 0.000 -4.495) 4.819 2.387 ( -3.501 0.000 -1.273) 3.725 2.440 ( -0.868 -0.000 0.245) 0.902 2.496 ( -5.297 0.000 -4.977) 7.268 2.507 ( -1.942 0.000 -5.663) 5.987 2.579 ( -5.376 -0.000 0.222) 5.381 2.604 ( -1.629 -0.000 3.306) 3.686 2.795 ( 0.650 0.000 -5.692) 5.729 2.815 ( 2.199 0.000 -0.722) 2.315 2.855 ( -2.227 -0.000 4.720) 5.219 2.934 ( -4.997 0.000 -0.455) 5.018 3.031 ( 1.681 -0.000 4.176) 4.501 3.046 ( 2.735 0.000 -1.413) 3.079 3.153 ( -1.968 -0.000 3.933) 4.398 3.206 ( -1.143 -0.000 3.108) 3.311 3.245 ( -2.036 -0.000 3.029) 3.650 3.368 ( -2.210 -0.000 7.368) 7.692 3.465 ( -0.112 -0.000 4.811) 4.813 3.524 ( -0.101 -0.000 2.811) 2.812 3.589 ( -1.456 0.000 -2.232) 2.665 3.610 ( 4.432 0.000 -0.911) 4.525 3.679 ( 7.133 -0.000 1.172) 7.229 3.745 ( 0.906 -0.000 2.673) 2.822 3.805 ( 5.724 0.000 -2.127) 6.107 3.856 ( -2.292 -0.000 1.589) 2.789 3.858 ( -0.125 -0.000 0.722) 0.733 3.898 ( 0.460 -0.000 0.486) 0.669 3.979 ( 7.493 -0.000 1.334) 7.611 4.039 ( 0.256 -0.000 2.865) 2.876 4.045 ( -0.400 -0.000 0.012) 0.400 4.115 ( -0.971 0.000 -0.400) 1.050 4.187 ( -2.031 -0.000 0.353) 2.062 4.603 ( 4.013 -0.000 6.473) 7.616 5.144 ( -1.333 -0.000 -0.022) 1.333 5.197 ( -0.238 0.000 -0.337) 0.413 5.217 ( -0.195 -0.000 0.179) 0.265 5.262 ( 0.511 -0.000 0.054) 0.514 5.358 ( 0.954 0.000 -2.474) 2.651 5.409 ( 1.238 0.000 -4.231) 4.409 5.462 ( -0.601 -0.000 0.967) 1.138 5.646 ( 0.557 -0.000 1.947) 2.025 5.858 ( -1.702 -0.000 0.845) 1.900 5.926 ( 0.004 -0.000 0.794) 0.794 5.943 ( -0.916 0.000 -2.121) 2.310 5.994 ( 0.482 0.000 -0.357) 0.600 6.057 ( -0.439 0.000 -0.616) 0.756 6.071 ( 0.987 0.000 -1.355) 1.677 6.078 ( 2.152 -0.000 0.840) 2.310 6.114 ( -0.337 -0.000 0.282) 0.439 6.148 ( 0.205 0.000 -0.116) 0.236 6.175 ( -0.041 0.000 -0.222) 0.226 6.203 ( -0.482 -0.000 0.885) 1.008 6.250 ( 1.049 -0.000 0.357) 1.108 12.528 ( -0.814 0.000 -0.357) 0.889 12.547 ( 0.044 0.000 -0.126) 0.133 12.589 ( 0.120 -0.000 0.079) 0.144 12.611 ( 0.205 -0.000 0.524) 0.563 14.322 ( 2.057 0.000 -3.231) 3.830 14.441 ( -1.250 -0.000 3.262) 3.494 14.561 ( -0.581 0.000 -0.799) 0.988 14.568 ( 0.602 -0.000 0.547) 0.814 14.752 ( 0.283 0.000 -1.011) 1.050 14.892 ( -0.620 -0.000 0.548) 0.828 15.008 ( 0.032 -0.000 1.708) 1.708 15.034 ( 2.556 0.000 -0.960) 2.730 15.121 ( 2.789 0.000 -5.827) 6.460 15.216 ( 0.084 -0.000 1.789) 1.791 15.345 ( 2.672 0.000 -2.170) 3.443 15.394 ( 1.315 0.000 -2.344) 2.688 ======================= Grid point 6 (6/42) ======================= q-point: (-0.70 0.30 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 0.947 -3.523 -4.224) 5.581 1.248 ( 0.807 1.103 3.695) 3.940 1.404 ( 7.022 -1.708 -4.855) 8.706 1.426 ( 2.373 -2.769 -7.088) 7.971 1.524 ( 5.595 2.501 2.668) 6.684 1.586 ( 0.754 -0.776 -0.799) 1.345 1.669 ( 1.321 3.802 -0.027) 4.026 1.700 ( -2.164 1.292 -1.129) 2.762 1.712 ( 1.315 1.116 -0.634) 1.838 1.776 ( 0.745 0.183 -3.958) 4.032 1.854 ( 1.536 -0.843 0.165) 1.760 1.926 ( -2.471 0.279 -1.246) 2.781 1.963 ( -0.040 4.391 1.114) 4.530 2.025 ( 1.024 -3.591 -1.336) 3.966 2.119 ( -0.984 1.117 -0.028) 1.489 2.173 ( -0.282 0.451 -1.581) 1.668 2.216 ( 2.566 -2.334 -5.240) 6.284 2.234 ( -0.935 -2.761 -3.211) 4.337 2.271 ( 2.792 1.391 0.285) 3.133 2.286 ( 0.969 -2.315 -2.118) 3.284 2.376 ( 5.172 2.650 -0.028) 5.811 2.402 ( 2.014 -0.712 1.652) 2.700 2.460 ( 4.370 1.037 -3.777) 5.869 2.482 ( 1.955 -0.824 -1.903) 2.850 2.518 ( 3.425 -2.635 2.805) 5.151 2.593 ( 2.415 0.314 -2.169) 3.261 2.688 ( 2.676 3.978 1.382) 4.990 2.699 ( 0.173 -0.746 -0.771) 1.087 2.786 ( -3.468 -2.371 0.075) 4.202 2.840 ( 0.079 -1.253 1.542) 1.989 2.927 ( 2.005 -1.549 -2.841) 3.806 2.954 ( -1.476 0.733 -3.764) 4.109 3.029 ( -0.936 -0.862 -0.146) 1.280 3.044 ( -0.756 0.697 4.006) 4.136 3.091 ( 2.758 -0.091 2.274) 3.575 3.168 ( 1.866 1.106 7.889) 8.182 3.235 ( 0.939 -0.780 0.188) 1.235 3.263 ( 3.996 1.615 0.341) 4.324 3.369 ( 2.803 -1.346 1.476) 3.442 3.433 ( 1.206 -0.028 6.479) 6.590 3.492 ( -7.192 2.064 -2.339) 7.839 3.543 ( -4.141 0.678 0.084) 4.197 3.616 ( -7.595 -0.895 -0.206) 7.650 3.640 ( -2.620 -0.066 2.042) 3.323 3.752 ( 0.412 0.153 -1.707) 1.763 3.763 ( 0.334 1.055 -0.080) 1.109 3.849 ( -0.902 -0.811 0.111) 1.218 3.853 ( -1.361 0.777 1.308) 2.041 3.918 ( -4.810 -1.577 -1.205) 5.204 3.950 ( -2.269 0.394 4.032) 4.644 4.066 ( 4.521 1.825 0.723) 4.929 4.099 ( 1.724 -2.958 -0.623) 3.480 4.256 ( -3.362 3.788 -0.882) 5.141 4.338 ( -2.260 -1.379 2.027) 3.335 5.162 ( 1.512 0.965 -0.991) 2.049 5.192 ( 0.527 -0.942 0.227) 1.102 5.242 ( -0.780 0.112 0.304) 0.845 5.253 ( -0.930 -0.399 0.681) 1.220 5.390 ( 0.173 0.233 -2.913) 2.928 5.443 ( 0.194 -0.144 1.701) 1.718 5.477 ( -1.079 0.013 -4.357) 4.489 5.570 ( -1.018 0.041 4.566) 4.678 5.890 ( 1.572 1.297 0.649) 2.139 5.901 ( 0.506 -1.663 -0.819) 1.922 5.976 ( 0.320 1.473 -0.805) 1.709 5.989 ( -0.425 -0.326 -0.722) 0.899 6.040 ( 0.815 0.885 0.374) 1.259 6.060 ( -0.049 -0.810 -0.948) 1.248 6.072 ( -1.703 -0.910 -0.494) 1.993 6.114 ( -1.145 0.165 1.521) 1.911 6.156 ( 0.883 0.743 0.002) 1.155 6.181 ( -0.139 -0.798 0.887) 1.201 6.213 ( -0.484 -0.156 -0.776) 0.928 6.228 ( -1.115 -0.176 0.663) 1.309 12.555 ( 0.600 -0.177 -0.233) 0.667 12.563 ( 0.752 -0.244 0.383) 0.879 12.576 ( -0.224 0.486 -0.397) 0.666 12.586 ( -0.582 0.061 0.112) 0.596 14.328 ( -0.634 0.936 -4.068) 4.222 14.443 ( -1.207 -2.079 4.037) 4.699 14.564 ( -1.331 0.245 -0.390) 1.408 14.574 ( -0.427 1.127 1.100) 1.632 14.825 ( 0.885 2.244 -1.178) 2.684 14.852 ( 0.412 0.966 -0.112) 1.056 14.875 ( 0.878 -2.408 -2.954) 3.911 14.989 ( -1.628 -4.079 1.093) 4.525 15.155 ( 2.719 3.539 -1.503) 4.709 15.184 ( 2.370 0.245 -1.530) 2.832 15.364 ( -1.705 2.049 -1.090) 2.880 15.471 ( -4.582 -2.857 3.939) 6.684 ======================= Grid point 7 (7/42) ======================= q-point: (-0.03 -0.37 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -6.766 0.000 -12.224) 13.971 1.255 ( 2.047 -0.000 0.609) 2.136 1.303 ( -11.542 0.000 -9.261) 14.798 1.529 ( -0.676 0.000 -1.887) 2.004 1.574 ( -0.880 -0.000 4.516) 4.601 1.615 ( 0.720 0.000 -2.438) 2.543 1.718 ( 2.011 -0.000 5.876) 6.211 1.736 ( 0.040 -0.000 6.806) 6.806 1.788 ( -3.536 0.000 -1.401) 3.804 1.821 ( -4.863 0.000 -1.902) 5.222 1.830 ( 4.226 0.000 -1.502) 4.485 1.848 ( -2.541 0.000 -5.948) 6.468 1.896 ( 0.260 0.000 -0.170) 0.311 2.024 ( 4.688 0.000 -0.497) 4.715 2.051 ( -6.639 0.000 -8.007) 10.401 2.120 ( -2.645 0.000 -0.990) 2.825 2.199 ( -1.195 -0.000 1.783) 2.146 2.207 ( -0.746 0.000 -3.541) 3.619 2.272 ( 1.223 0.000 -5.411) 5.547 2.317 ( -0.913 -0.000 1.731) 1.958 2.367 ( -2.767 0.000 -3.037) 4.108 2.447 ( -3.296 0.000 -0.627) 3.355 2.465 ( -2.766 0.000 -0.310) 2.783 2.486 ( -3.040 0.000 -2.009) 3.644 2.555 ( -3.692 -0.000 2.296) 4.348 2.628 ( -1.824 0.000 -3.282) 3.755 2.660 ( -3.397 -0.000 -0.083) 3.399 2.675 ( 0.044 0.000 -2.021) 2.021 2.777 ( 3.495 0.000 -2.809) 4.484 2.835 ( -0.216 -0.000 2.921) 2.929 2.927 ( 0.043 0.000 -8.104) 8.104 2.958 ( 0.637 0.000 -1.276) 1.427 2.986 ( 2.343 0.000 -0.739) 2.457 2.999 ( -4.446 -0.000 2.453) 5.078 3.142 ( -4.162 -0.000 2.568) 4.891 3.147 ( -1.358 -0.000 8.286) 8.397 3.207 ( -1.533 -0.000 0.387) 1.581 3.329 ( -3.288 -0.000 -0.258) 3.298 3.332 ( -0.917 -0.000 8.163) 8.214 3.448 ( -0.513 -0.000 4.012) 4.045 3.535 ( 6.347 0.000 -0.942) 6.416 3.578 ( 3.484 0.000 -2.520) 4.300 3.608 ( 8.003 -0.000 4.810) 9.337 3.625 ( 1.670 -0.000 1.585) 2.302 3.754 ( 0.475 -0.000 0.982) 1.091 3.788 ( 0.866 0.000 -2.266) 2.426 3.821 ( 0.722 -0.000 2.701) 2.796 3.865 ( 2.774 0.000 -1.242) 3.039 3.889 ( 1.719 -0.000 0.421) 1.769 3.966 ( 3.520 -0.000 2.131) 4.115 4.045 ( -2.881 -0.000 0.576) 2.938 4.156 ( 0.162 0.000 -1.683) 1.691 4.205 ( -2.879 -0.000 2.455) 3.784 4.381 ( 7.017 -0.000 3.070) 7.659 5.170 ( -1.573 -0.000 0.339) 1.610 5.205 ( 0.358 0.000 -0.311) 0.474 5.223 ( -0.184 0.000 -0.387) 0.428 5.250 ( 0.806 0.000 -0.025) 0.806 5.400 ( 0.389 0.000 -2.678) 2.706 5.440 ( -0.472 -0.000 2.169) 2.220 5.475 ( 0.999 0.000 -4.425) 4.536 5.567 ( 1.031 -0.000 4.157) 4.283 5.875 ( -1.511 -0.000 0.103) 1.514 5.943 ( -0.449 0.000 -0.672) 0.808 5.957 ( -1.482 -0.000 1.349) 2.004 6.003 ( 3.289 0.000 -0.119) 3.291 6.057 ( -0.267 0.000 -3.052) 3.064 6.062 ( 0.026 -0.000 2.546) 2.546 6.071 ( 0.301 0.000 -0.745) 0.803 6.076 ( 0.581 0.000 -0.182) 0.609 6.159 ( -0.779 -0.000 0.276) 0.826 6.185 ( -0.917 -0.000 0.982) 1.344 6.203 ( 0.728 0.000 -1.375) 1.556 6.226 ( 1.111 0.000 0.034) 1.111 12.554 ( -0.497 0.000 -0.426) 0.654 12.555 ( -0.864 0.000 -0.327) 0.924 12.582 ( 0.180 -0.000 0.360) 0.403 12.592 ( 0.756 -0.000 0.447) 0.879 14.367 ( 2.425 0.000 -5.133) 5.677 14.393 ( -0.834 -0.000 3.391) 3.492 14.547 ( 0.245 -0.000 0.308) 0.393 14.571 ( 0.662 -0.000 0.065) 0.665 14.784 ( -0.481 0.000 -1.928) 1.987 14.863 ( 0.894 -0.000 2.131) 2.311 14.982 ( -1.905 -0.000 2.223) 2.928 15.016 ( 1.371 0.000 -0.997) 1.695 15.170 ( 1.372 0.000 -2.314) 2.690 15.171 ( -0.415 -0.000 2.531) 2.565 15.346 ( -1.401 -0.000 0.546) 1.503 15.417 ( 2.943 0.000 -3.395) 4.493 ======================= Grid point 8 (8/42) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.000 -7.271 -18.701) 20.065 0.970 ( 0.000 -10.123 -14.674) 17.827 1.320 ( -0.000 3.260 6.490) 7.262 1.399 ( -0.000 8.066 10.232) 13.029 1.573 ( -0.000 3.345 -5.740) 6.643 1.612 ( -0.000 3.328 1.168) 3.527 1.621 ( 0.000 -1.114 -3.661) 3.827 1.708 ( 0.000 -3.152 -24.826) 25.026 1.730 ( -0.000 -0.004 4.576) 4.576 1.762 ( 0.000 -1.485 -3.323) 3.639 1.801 ( 0.000 -2.802 3.324) 4.347 1.945 ( 0.000 -0.167 -4.275) 4.278 1.951 ( -0.000 3.154 -0.850) 3.266 1.994 ( -0.000 0.507 11.068) 11.080 2.058 ( 0.000 -2.041 -0.891) 2.227 2.116 ( 0.000 -3.100 1.040) 3.270 2.174 ( -0.000 3.209 -1.513) 3.548 2.195 ( 0.000 -5.373 -0.731) 5.422 2.244 ( -0.000 3.986 -3.257) 5.148 2.283 ( -0.000 2.136 0.071) 2.137 2.301 ( 0.000 -2.190 -2.389) 3.241 2.319 ( -0.000 1.564 -0.100) 1.567 2.426 ( 0.000 -0.042 -1.638) 1.638 2.443 ( -0.000 2.676 -2.563) 3.706 2.477 ( -0.000 -0.306 0.781) 0.839 2.497 ( 0.000 0.242 -1.500) 1.520 2.524 ( 0.000 -2.377 2.231) 3.260 2.638 ( -0.000 4.337 10.532) 11.390 2.734 ( 0.000 -7.361 -6.864) 10.065 2.856 ( 0.000 -0.733 -1.475) 1.647 2.921 ( -0.000 1.985 0.240) 1.999 2.939 ( -0.000 1.387 2.018) 2.448 2.998 ( 0.000 -0.702 -1.927) 2.051 3.059 ( 0.000 -1.781 2.038) 2.707 3.116 ( -0.000 -1.344 4.930) 5.110 3.119 ( -0.000 1.319 0.704) 1.496 3.193 ( 0.000 -3.244 2.140) 3.886 3.219 ( 0.000 -0.765 -7.637) 7.675 3.320 ( -0.000 3.659 5.779) 6.840 3.470 ( -0.000 -1.175 9.538) 9.610 3.647 ( 0.000 -0.551 -5.237) 5.266 3.691 ( 0.000 -0.830 -2.660) 2.786 3.730 ( -0.000 1.272 2.159) 2.506 3.758 ( -0.000 0.404 1.467) 1.522 3.779 ( 0.000 -0.670 0.283) 0.727 3.821 ( -0.000 2.004 1.885) 2.751 3.889 ( -0.000 0.360 -0.719) 0.804 3.893 ( 0.000 -0.971 1.521) 1.805 3.982 ( 0.000 -0.915 2.152) 2.339 3.993 ( -0.000 2.774 0.829) 2.895 4.066 ( 0.000 0.692 -1.856) 1.981 4.072 ( 0.000 -0.471 0.256) 0.536 4.227 ( 0.000 -5.232 -0.792) 5.292 4.398 ( -0.000 6.375 5.196) 8.224 5.137 ( 0.000 -1.667 0.472) 1.733 5.166 ( -0.000 2.508 -0.446) 2.547 5.248 ( 0.000 -1.462 -0.369) 1.508 5.267 ( -0.000 0.182 0.066) 0.194 5.405 ( 0.000 0.715 -2.412) 2.516 5.431 ( -0.000 -0.337 1.104) 1.154 5.517 ( 0.000 -0.132 -3.776) 3.779 5.599 ( -0.000 0.155 3.630) 3.634 5.852 ( 0.000 -1.828 -0.694) 1.956 5.915 ( -0.000 1.317 0.693) 1.488 5.936 ( -0.000 0.218 0.102) 0.241 5.985 ( -0.000 1.504 1.914) 2.434 6.033 ( 0.000 1.419 -4.558) 4.774 6.079 ( 0.000 -2.186 2.934) 3.659 6.127 ( 0.000 -1.676 -0.065) 1.678 6.136 ( -0.000 1.291 -1.691) 2.127 6.176 ( -0.000 0.458 -0.738) 0.868 6.187 ( -0.000 -0.412 1.008) 1.089 6.201 ( 0.000 -0.889 -0.923) 1.282 6.232 ( -0.000 0.455 1.084) 1.176 12.534 ( 0.000 -0.545 -0.490) 0.733 12.549 ( -0.000 0.105 0.115) 0.155 12.586 ( -0.000 0.384 -0.181) 0.424 12.593 ( -0.000 0.143 0.776) 0.789 14.402 ( -0.000 2.665 -4.123) 4.909 14.413 ( 0.000 -2.377 2.109) 3.178 14.581 ( 0.000 -2.019 0.346) 2.049 14.594 ( 0.000 -0.941 -0.420) 1.030 14.782 ( 0.000 -0.586 -1.146) 1.287 14.837 ( -0.000 3.146 0.628) 3.209 14.970 ( 0.000 -2.456 2.809) 3.731 15.010 ( -0.000 6.704 -1.876) 6.962 15.091 ( 0.000 -0.235 -0.460) 0.516 15.129 ( -0.000 2.291 -0.042) 2.292 15.468 ( 0.000 1.688 -4.580) 4.882 15.508 ( 0.000 -5.875 5.374) 7.962 ======================= Grid point 9 (9/42) ======================= q-point: (-0.05 0.45 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 4.650 -0.000 6.176) 7.731 1.233 ( -0.183 0.000 -1.784) 1.793 1.430 ( 1.862 -0.000 9.050) 9.239 1.574 ( -2.521 -0.000 0.046) 2.522 1.579 ( 4.685 0.000 -0.100) 4.686 1.598 ( -1.253 0.000 -6.536) 6.655 1.651 ( -4.093 -0.000 1.652) 4.414 1.700 ( -3.642 0.000 -1.725) 4.029 1.761 ( -3.153 -0.000 3.501) 4.711 1.817 ( -0.451 -0.000 0.714) 0.845 1.857 ( 0.887 -0.000 5.314) 5.387 1.898 ( -0.435 -0.000 3.491) 3.518 1.934 ( -3.280 0.000 -1.506) 3.609 1.943 ( 6.607 0.000 -2.488) 7.060 2.138 ( 1.597 -0.000 3.262) 3.632 2.182 ( -1.806 -0.000 -0.104) 1.809 2.216 ( 4.688 -0.000 1.637) 4.966 2.237 ( 0.946 0.000 -0.309) 0.995 2.256 ( 0.136 -0.000 4.830) 4.832 2.325 ( -0.312 0.000 -1.045) 1.091 2.418 ( 2.591 -0.000 1.576) 3.033 2.467 ( -5.031 0.000 -3.187) 5.955 2.478 ( 0.022 -0.000 5.481) 5.481 2.526 ( 0.708 -0.000 2.218) 2.328 2.608 ( -2.682 -0.000 6.677) 7.196 2.631 ( 4.228 -0.000 0.632) 4.275 2.650 ( -2.104 -0.000 0.087) 2.105 2.691 ( -0.674 0.000 -1.768) 1.892 2.742 ( 0.944 -0.000 2.134) 2.333 2.839 ( 1.213 0.000 -2.722) 2.980 2.932 ( 0.137 0.000 -0.733) 0.746 2.945 ( 1.115 0.000 -0.385) 1.180 2.994 ( 0.719 -0.000 3.383) 3.459 3.065 ( 1.761 -0.000 3.392) 3.822 3.158 ( -3.206 0.000 -1.870) 3.711 3.172 ( 0.718 0.000 -7.750) 7.783 3.233 ( 1.321 -0.000 1.535) 2.025 3.357 ( 2.372 0.000 -1.396) 2.752 3.368 ( 0.397 0.000 -4.113) 4.132 3.390 ( -6.545 0.000 -8.253) 10.533 3.480 ( -3.833 -0.000 0.530) 3.869 3.503 ( 4.175 0.000 -1.159) 4.333 3.530 ( -1.366 -0.000 3.512) 3.769 3.631 ( 0.783 0.000 -6.383) 6.431 3.750 ( -0.312 -0.000 2.891) 2.908 3.762 ( -1.173 -0.000 3.223) 3.430 3.835 ( 1.464 0.000 -2.897) 3.246 3.836 ( -0.027 0.000 -1.124) 1.125 3.874 ( 0.605 -0.000 0.274) 0.665 3.924 ( -0.134 0.000 -4.191) 4.193 4.120 ( 4.484 0.000 0.106) 4.485 4.134 ( -2.132 0.000 -1.006) 2.358 4.223 ( -8.255 -0.000 2.164) 8.534 4.279 ( 4.724 0.000 -2.829) 5.506 5.186 ( -1.557 -0.000 0.883) 1.790 5.194 ( 0.944 0.000 0.050) 0.945 5.235 ( 1.086 0.000 -0.288) 1.124 5.238 ( -0.344 0.000 -0.591) 0.684 5.394 ( -0.263 -0.000 2.945) 2.957 5.446 ( 0.093 0.000 -2.111) 2.113 5.466 ( 0.029 -0.000 4.201) 4.201 5.557 ( 0.110 0.000 -4.548) 4.549 5.908 ( 2.051 -0.000 0.304) 2.073 5.921 ( -2.561 0.000 -0.873) 2.706 5.957 ( -1.519 -0.000 2.033) 2.538 5.984 ( 1.153 0.000 -0.386) 1.216 6.054 ( -0.719 -0.000 0.608) 0.942 6.063 ( -0.008 -0.000 0.971) 0.971 6.073 ( 0.679 0.000 -0.365) 0.771 6.079 ( 0.872 0.000 -1.579) 1.804 6.177 ( -1.901 -0.000 0.337) 1.930 6.185 ( 1.822 0.000 -0.507) 1.891 6.201 ( -1.202 -0.000 0.662) 1.373 6.211 ( 1.427 0.000 -0.486) 1.508 12.566 ( 0.520 -0.000 0.682) 0.858 12.568 ( 0.803 -0.000 0.180) 0.823 12.572 ( -0.829 0.000 -0.240) 0.863 12.579 ( -0.563 0.000 -0.531) 0.774 14.330 ( -1.365 -0.000 4.609) 4.807 14.421 ( 2.194 0.000 -3.974) 4.539 14.548 ( 0.516 -0.000 0.310) 0.602 14.558 ( -0.736 0.000 -0.591) 0.944 14.796 ( 0.707 -0.000 2.396) 2.498 14.843 ( -1.140 0.000 -2.261) 2.532 14.982 ( -2.259 -0.000 1.786) 2.880 15.018 ( 1.664 0.000 -1.542) 2.269 15.135 ( -1.892 -0.000 3.464) 3.947 15.178 ( 0.235 0.000 -0.809) 0.842 15.364 ( -2.376 -0.000 1.689) 2.915 15.408 ( 4.495 0.000 -2.584) 5.185 ======================= Grid point 10 (10/42) ======================= q-point: ( 0.62 -0.22 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -5.400 7.206 8.771) 12.570 1.193 ( -3.829 4.514 5.811) 8.295 1.270 ( -2.537 1.780 -3.768) 4.879 1.353 ( -6.316 -2.691 -11.096) 13.048 1.506 ( 2.269 -2.074 7.936) 8.510 1.555 ( -2.023 -3.508 3.601) 5.419 1.639 ( -0.886 -2.218 3.030) 3.858 1.701 ( 0.543 -1.310 0.635) 1.554 1.704 ( -2.762 -5.565 13.127) 14.523 1.765 ( -0.461 0.450 0.049) 0.646 1.825 ( -0.771 -1.319 -1.862) 2.408 1.937 ( -1.405 0.327 0.979) 1.743 1.978 ( 1.110 -0.027 -0.205) 1.129 2.018 ( 1.322 4.950 -0.868) 5.196 2.132 ( -0.152 0.058 -1.241) 1.251 2.145 ( -3.605 3.821 7.431) 9.100 2.170 ( -1.177 2.239 3.700) 4.482 2.200 ( -1.712 -3.250 -2.113) 4.237 2.252 ( 0.127 -0.105 4.250) 4.253 2.286 ( -0.490 0.547 -2.700) 2.798 2.315 ( -2.966 -1.086 2.501) 4.028 2.352 ( -1.300 -1.569 3.762) 4.278 2.417 ( 0.549 1.319 -6.566) 6.720 2.447 ( -2.937 3.004 -1.407) 4.430 2.462 ( -0.739 1.684 0.814) 2.011 2.545 ( -2.185 -1.334 0.719) 2.659 2.620 ( -4.279 -4.081 -3.389) 6.816 2.649 ( -4.768 3.799 -2.724) 6.677 2.822 ( -0.833 0.283 -0.675) 1.109 2.839 ( 1.325 1.068 1.715) 2.416 2.890 ( -0.415 1.528 1.808) 2.403 2.932 ( -0.797 -2.099 -0.634) 2.333 3.031 ( -1.022 -1.226 0.304) 1.625 3.081 ( 2.104 0.840 -0.940) 2.453 3.089 ( -2.840 0.748 -2.800) 4.058 3.136 ( 0.835 0.084 -6.225) 6.281 3.220 ( -0.926 0.955 1.976) 2.382 3.238 ( 0.920 -1.597 -1.068) 2.130 3.316 ( -1.845 1.264 -1.019) 2.458 3.418 ( 0.484 -1.252 -7.879) 7.993 3.614 ( 4.119 -1.731 2.168) 4.966 3.653 ( 7.084 0.526 0.261) 7.109 3.694 ( 3.647 0.047 3.170) 4.832 3.732 ( 0.148 -0.001 -0.728) 0.743 3.739 ( 1.466 -0.717 -0.259) 1.652 3.784 ( 2.963 0.250 -3.529) 4.615 3.870 ( 1.033 -0.246 1.117) 1.542 3.876 ( 1.584 -0.302 0.015) 1.612 3.979 ( 0.065 0.097 -0.809) 0.818 3.993 ( 0.947 -0.674 -2.516) 2.771 4.035 ( 2.934 -0.074 1.878) 3.484 4.078 ( -1.021 2.994 -0.706) 3.241 4.278 ( -0.808 -5.717 -0.569) 5.802 4.342 ( -1.651 2.070 0.332) 2.669 5.136 ( -1.161 -1.560 0.875) 2.132 5.181 ( -0.593 1.830 -0.284) 1.945 5.255 ( 0.505 -0.519 -0.536) 0.901 5.266 ( 0.478 0.762 -0.600) 1.081 5.388 ( -0.054 -0.762 2.822) 2.923 5.439 ( -0.205 0.290 -0.788) 0.864 5.502 ( 1.370 -0.091 4.257) 4.473 5.590 ( 0.920 0.085 -4.290) 4.388 5.873 ( -0.208 -1.449 -0.653) 1.603 5.894 ( -0.197 1.643 0.533) 1.739 5.964 ( -0.546 0.307 0.874) 1.076 5.975 ( -1.487 0.033 -1.086) 1.842 6.026 ( -1.459 -0.803 2.617) 3.102 6.067 ( 1.921 -1.685 1.388) 2.908 6.119 ( 1.818 1.502 -1.976) 3.077 6.136 ( 1.166 0.429 -0.753) 1.452 6.152 ( 0.492 -0.329 0.689) 0.909 6.193 ( 0.798 0.922 -1.401) 1.858 6.214 ( -0.196 -0.027 0.822) 0.845 6.237 ( -0.213 0.146 -1.097) 1.127 12.547 ( -0.279 0.309 0.183) 0.455 12.551 ( -0.533 0.024 -0.430) 0.685 12.578 ( 0.031 -0.642 0.465) 0.793 12.592 ( 0.024 0.108 -0.134) 0.174 14.346 ( 1.088 -1.649 3.331) 3.872 14.463 ( 0.829 3.495 -2.826) 4.570 14.583 ( 0.814 -1.791 -1.500) 2.474 14.593 ( 1.187 0.429 -0.230) 1.283 14.806 ( -0.907 -1.095 0.428) 1.485 14.828 ( -1.415 2.980 1.414) 3.589 14.884 ( 0.938 -3.950 3.499) 5.360 15.015 ( 1.133 3.429 -0.260) 3.621 15.102 ( -2.467 -3.238 1.059) 4.206 15.140 ( -2.036 1.179 1.829) 2.980 15.404 ( 2.028 -2.749 2.255) 4.093 15.549 ( 3.363 2.773 -5.702) 7.177 ======================= Grid point 11 (11/42) ======================= q-point: ( 0.28 0.12 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 5.403 7.258 14.256) 16.885 1.085 ( 12.640 6.126 13.385) 19.402 1.297 ( -1.864 -2.103 -5.078) 5.804 1.431 ( 2.933 -5.678 -6.181) 8.890 1.564 ( -0.916 -3.985 4.440) 6.036 1.592 ( -0.394 -0.705 -0.854) 1.175 1.665 ( 2.495 -1.439 0.186) 2.887 1.725 ( 1.194 -0.184 3.697) 3.890 1.754 ( 2.879 0.297 10.759) 11.141 1.768 ( 0.269 0.968 2.142) 2.366 1.818 ( 1.087 2.163 -1.731) 2.976 1.914 ( -0.786 2.160 3.873) 4.503 1.951 ( -2.996 1.890 -7.690) 8.467 1.981 ( 1.795 -1.412 1.041) 2.510 2.077 ( 0.794 1.469 1.164) 2.036 2.121 ( 1.852 2.219 1.735) 3.371 2.173 ( 1.068 -0.155 -0.293) 1.118 2.223 ( -1.708 1.079 4.243) 4.700 2.259 ( 2.153 -0.947 2.461) 3.404 2.270 ( 0.533 -2.226 3.517) 4.196 2.322 ( 1.249 0.406 -0.062) 1.315 2.373 ( 4.542 -0.186 -2.522) 5.199 2.417 ( 0.063 -0.282 0.341) 0.447 2.441 ( 0.559 -0.565 1.044) 1.312 2.476 ( 2.895 -5.466 3.385) 7.051 2.536 ( 1.571 3.100 -5.100) 6.172 2.589 ( 5.730 0.918 1.142) 5.915 2.686 ( 3.548 -1.057 -4.063) 5.497 2.762 ( 2.757 2.419 2.685) 4.545 2.853 ( -3.626 0.227 0.083) 3.634 2.884 ( 2.055 -1.348 2.724) 3.669 2.962 ( 0.191 -0.610 -1.004) 1.190 3.011 ( 1.450 2.610 0.458) 3.021 3.056 ( -1.092 1.831 1.003) 2.356 3.091 ( -2.488 -1.125 0.468) 2.770 3.143 ( 1.984 0.806 -8.239) 8.513 3.198 ( 0.569 2.082 -1.176) 2.458 3.235 ( 2.414 -0.383 4.065) 4.743 3.324 ( 0.525 -1.900 -5.806) 6.132 3.439 ( -1.789 -0.545 -6.765) 7.019 3.621 ( -2.770 1.260 0.476) 3.080 3.661 ( -5.494 -1.256 0.070) 5.636 3.684 ( -1.957 0.945 3.603) 4.207 3.727 ( -4.044 -0.080 0.497) 4.076 3.766 ( -0.884 -1.755 -2.346) 3.061 3.787 ( -2.067 -0.424 -4.043) 4.561 3.860 ( -2.134 0.309 0.872) 2.325 3.898 ( -0.536 -0.828 -0.473) 1.094 3.964 ( -3.257 1.194 0.005) 3.469 3.993 ( 0.034 0.657 -2.072) 2.174 4.050 ( -1.505 -0.197 0.237) 1.536 4.068 ( 1.138 -2.899 0.284) 3.127 4.250 ( 1.391 4.974 1.110) 5.283 4.407 ( -0.162 -5.068 -5.121) 7.207 5.151 ( 1.232 1.195 -0.432) 1.770 5.173 ( 0.690 -2.164 0.397) 2.306 5.244 ( -0.363 1.299 0.354) 1.394 5.262 ( -0.486 -0.114 -0.121) 0.514 5.401 ( -0.323 -0.632 2.539) 2.636 5.434 ( 0.299 0.274 -1.420) 1.477 5.501 ( -1.421 0.120 4.167) 4.404 5.589 ( -0.955 0.021 -3.940) 4.054 5.862 ( 0.831 1.355 0.285) 1.615 5.914 ( 0.019 -2.322 -1.031) 2.541 5.940 ( 0.927 1.311 0.876) 1.829 6.003 ( 1.325 -2.177 -1.270) 2.847 6.040 ( 0.411 -0.707 3.167) 3.271 6.081 ( -0.365 1.266 -1.814) 2.242 6.100 ( -2.405 -0.414 1.720) 2.985 6.115 ( -1.286 1.928 -1.703) 2.877 6.160 ( -1.035 -0.602 1.458) 1.886 6.181 ( -0.502 0.151 -1.174) 1.286 6.210 ( 0.423 0.514 1.316) 1.475 6.236 ( 0.074 -0.055 -0.905) 0.910 12.540 ( 0.603 0.313 0.473) 0.828 12.551 ( 0.211 0.040 -0.076) 0.228 12.585 ( -0.103 -0.002 -0.042) 0.112 12.595 ( -0.001 -0.429 -0.501) 0.659 14.383 ( -1.701 -2.012 4.040) 4.823 14.411 ( -0.207 1.903 -2.441) 3.102 14.573 ( -0.809 1.633 -0.203) 1.834 14.591 ( -0.398 0.692 -0.001) 0.798 14.786 ( 0.493 1.055 1.543) 1.933 14.850 ( 1.205 -2.754 -0.681) 3.082 14.957 ( -1.208 1.396 -2.434) 3.055 14.990 ( -1.733 -6.087 1.896) 6.607 15.112 ( 1.927 0.851 0.705) 2.222 15.160 ( 2.803 -2.304 -0.411) 3.651 15.447 ( -2.154 -1.280 3.761) 4.519 15.468 ( -3.621 5.758 -3.615) 7.703 ======================= Grid point 12 (12/42) ======================= q-point: ( 0.60 -0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -3.430 9.348 5.709) 11.478 1.179 ( -5.892 8.102 12.244) 15.820 1.253 ( -0.672 -3.855 4.023) 5.612 1.327 ( -6.440 -3.388 3.876) 8.245 1.510 ( -1.405 1.056 0.882) 1.967 1.554 ( -3.255 -6.338 6.394) 9.573 1.627 ( -5.372 -1.383 1.876) 5.856 1.667 ( -2.873 1.106 -2.655) 4.065 1.747 ( -0.643 -4.036 -2.654) 4.873 1.809 ( -0.770 1.916 -2.327) 3.111 1.851 ( 2.461 -1.160 -0.347) 2.743 1.894 ( 2.011 -3.813 0.949) 4.414 1.944 ( -1.850 -0.055 2.853) 3.400 2.004 ( -1.697 3.593 0.988) 4.094 2.064 ( -3.073 3.320 2.768) 5.304 2.107 ( -1.392 -0.842 3.543) 3.899 2.125 ( -2.035 -0.922 1.254) 2.562 2.168 ( -0.806 1.217 4.331) 4.571 2.190 ( -0.258 0.978 2.997) 3.163 2.241 ( 1.779 0.385 3.485) 3.932 2.323 ( -2.821 -0.895 6.358) 7.013 2.386 ( -4.577 -2.348 2.682) 5.802 2.447 ( -0.612 1.935 -1.417) 2.475 2.509 ( -1.298 -3.434 1.189) 3.858 2.526 ( 4.922 2.148 -2.913) 6.110 2.580 ( -1.219 3.294 -2.774) 4.476 2.701 ( 0.719 1.557 0.663) 1.839 2.714 ( 0.729 3.184 3.406) 4.719 2.762 ( -2.615 -3.517 -3.900) 5.867 2.851 ( 2.292 0.452 -2.404) 3.352 2.874 ( -1.485 1.629 2.370) 3.236 2.940 ( -1.583 -1.741 0.465) 2.399 3.049 ( -0.205 3.134 -1.142) 3.342 3.117 ( 1.373 -1.252 -1.947) 2.691 3.139 ( 0.181 -0.010 -1.734) 1.743 3.247 ( -1.976 2.280 -1.604) 3.417 3.287 ( -1.798 0.870 -4.491) 4.915 3.364 ( -0.569 -1.420 -7.063) 7.227 3.430 ( 2.234 -1.541 -0.179) 2.719 3.461 ( -0.723 -1.292 -2.357) 2.783 3.516 ( 3.930 -0.031 -0.633) 3.981 3.589 ( 0.264 -0.253 -3.411) 3.430 3.617 ( 4.963 -0.777 -0.041) 5.024 3.658 ( -2.960 -0.142 0.310) 2.979 3.716 ( 3.896 -0.449 2.244) 4.519 3.754 ( 3.322 -1.460 -0.876) 3.733 3.867 ( 1.055 -0.473 -0.579) 1.293 3.888 ( -1.345 -0.054 -2.368) 2.724 3.912 ( 2.957 1.067 -0.576) 3.196 4.030 ( 0.061 0.574 -2.185) 2.260 4.052 ( -1.709 -0.698 1.341) 2.282 4.110 ( -1.052 1.736 -1.425) 2.481 4.236 ( 1.605 -2.321 0.933) 2.972 4.395 ( 1.805 -1.253 -2.543) 3.361 5.142 ( -1.462 -1.455 0.823) 2.221 5.197 ( -0.566 0.483 -0.238) 0.782 5.254 ( 0.939 0.726 -0.803) 1.433 5.269 ( 1.074 0.613 -0.793) 1.469 5.328 ( 0.088 -0.224 2.901) 2.911 5.396 ( 0.027 0.110 2.879) 2.881 5.472 ( -0.651 -0.276 -0.776) 1.050 5.650 ( 0.966 0.375 -3.051) 3.222 5.892 ( -0.649 0.946 -0.041) 1.148 5.904 ( -1.371 -1.799 -0.504) 2.317 5.941 ( -0.829 -0.528 1.870) 2.113 5.993 ( 1.473 -0.831 -0.692) 1.828 6.028 ( -1.064 0.804 1.172) 1.775 6.045 ( -1.329 -0.370 -0.121) 1.384 6.084 ( 2.822 1.642 -0.737) 3.347 6.116 ( -0.842 -0.622 1.026) 1.466 6.165 ( -0.056 -0.664 -0.145) 0.682 6.197 ( 1.918 0.847 -0.654) 2.196 6.205 ( 0.113 -0.047 -0.146) 0.190 6.237 ( 1.320 0.977 -0.194) 1.654 12.549 ( -0.484 0.424 0.322) 0.720 12.569 ( -0.244 0.533 -0.120) 0.599 12.572 ( -0.236 -0.419 0.011) 0.481 12.590 ( 0.512 -0.629 -0.267) 0.854 14.257 ( 1.288 -0.439 2.624) 2.956 14.502 ( 0.355 1.485 -1.788) 2.351 14.557 ( 2.448 0.100 0.201) 2.458 14.597 ( -0.286 -2.781 -0.258) 2.808 14.760 ( -0.964 1.030 2.446) 2.823 14.827 ( -1.617 3.313 1.833) 4.117 14.889 ( -0.682 -1.150 -2.360) 2.712 14.993 ( 0.425 1.537 0.457) 1.659 15.091 ( -0.842 -1.329 4.145) 4.434 15.170 ( -4.191 -4.262 0.061) 5.978 15.347 ( 1.158 -0.603 0.684) 1.474 15.548 ( 6.338 3.615 -3.200) 7.967 ======================= Grid point 13 (13/42) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -0.000 11.083 16.856) 20.173 0.668 ( -0.000 16.820 14.934) 22.494 0.999 ( -0.000 13.856 32.579) 35.404 1.308 ( 0.000 -5.857 12.771) 14.051 1.430 ( 0.000 -4.128 -4.401) 6.034 1.539 ( -0.000 3.613 4.553) 5.812 1.626 ( 0.000 -3.912 -0.216) 3.918 1.719 ( 0.000 -4.601 3.359) 5.697 1.724 ( 0.000 -6.069 -10.117) 11.798 1.788 ( 0.000 0.211 -0.757) 0.786 1.861 ( -0.000 2.134 2.413) 3.222 1.882 ( 0.000 -1.151 -5.048) 5.177 1.929 ( 0.000 -3.219 0.575) 3.270 2.000 ( 0.000 -1.431 3.010) 3.333 2.069 ( 0.000 -5.041 3.209) 5.976 2.132 ( 0.000 -1.668 -0.608) 1.775 2.140 ( 0.000 -3.023 4.701) 5.589 2.193 ( 0.000 -0.043 -0.871) 0.872 2.221 ( -0.000 0.747 3.360) 3.442 2.243 ( -0.000 4.345 1.669) 4.654 2.284 ( 0.000 -1.902 -1.133) 2.214 2.329 ( 0.000 -3.263 5.414) 6.321 2.335 ( -0.000 3.241 0.021) 3.241 2.387 ( -0.000 6.269 -3.270) 7.071 2.497 ( 0.000 -0.870 -1.619) 1.838 2.517 ( -0.000 5.482 -0.928) 5.560 2.615 ( -0.000 7.022 -7.041) 9.944 2.629 ( -0.000 5.818 1.079) 5.917 2.783 ( 0.000 -2.768 -0.640) 2.841 2.844 ( -0.000 1.546 -1.956) 2.493 2.890 ( -0.000 3.104 2.703) 4.116 2.900 ( -0.000 3.187 1.108) 3.374 3.015 ( 0.000 -2.995 -3.030) 4.260 3.067 ( -0.000 -1.699 4.373) 4.692 3.123 ( 0.000 0.814 -5.521) 5.580 3.217 ( -0.000 1.087 -2.603) 2.820 3.223 ( 0.000 1.327 -4.187) 4.392 3.333 ( 0.000 -0.886 -7.067) 7.123 3.437 ( 0.000 -3.210 -5.322) 6.215 3.546 ( -0.000 1.571 4.146) 4.433 3.624 ( 0.000 2.270 -5.752) 6.184 3.676 ( 0.000 0.331 -1.295) 1.336 3.750 ( 0.000 -1.399 0.061) 1.400 3.779 ( 0.000 -0.974 -1.363) 1.675 3.783 ( 0.000 -0.393 -0.187) 0.435 3.856 ( -0.000 0.826 -1.516) 1.727 3.876 ( 0.000 -0.370 0.573) 0.682 3.899 ( -0.000 1.165 1.103) 1.604 4.020 ( 0.000 -1.945 0.242) 1.960 4.037 ( 0.000 -0.576 -2.433) 2.500 4.042 ( 0.000 -1.173 -1.123) 1.623 4.077 ( 0.000 -0.229 -0.557) 0.602 4.215 ( -0.000 3.380 0.609) 3.435 4.457 ( 0.000 -12.482 2.933) 12.822 5.141 ( -0.000 1.648 -0.007) 1.648 5.163 ( 0.000 -2.712 -0.288) 2.727 5.252 ( -0.000 2.585 -1.059) 2.793 5.270 ( -0.000 0.223 -0.203) 0.302 5.355 ( 0.000 -1.119 2.187) 2.457 5.401 ( -0.000 -1.196 3.752) 3.938 5.474 ( -0.000 0.079 0.812) 0.816 5.659 ( 0.000 0.708 -2.256) 2.364 5.842 ( -0.000 0.776 0.365) 0.857 5.923 ( -0.000 -0.286 0.982) 1.023 5.953 ( 0.000 -0.423 -1.179) 1.253 5.963 ( 0.000 -0.975 0.382) 1.047 6.026 ( 0.000 -0.633 -1.814) 1.921 6.091 ( -0.000 0.452 2.885) 2.920 6.098 ( 0.000 -1.197 1.045) 1.589 6.122 ( -0.000 1.885 -0.551) 1.964 6.158 ( 0.000 -0.713 1.071) 1.287 6.201 ( -0.000 0.246 -0.359) 0.435 6.207 ( -0.000 2.719 -1.168) 2.959 6.257 ( 0.000 -0.228 -1.177) 1.199 12.525 ( -0.000 0.591 0.352) 0.688 12.550 ( -0.000 0.261 -0.076) 0.272 12.583 ( 0.000 -0.620 0.106) 0.629 12.608 ( 0.000 -0.428 -0.616) 0.750 14.329 ( 0.000 -1.405 2.710) 3.053 14.439 ( -0.000 2.014 -0.616) 2.106 14.589 ( -0.000 3.380 0.154) 3.383 14.592 ( -0.000 1.576 -0.450) 1.639 14.761 ( -0.000 0.458 0.798) 0.920 14.806 ( 0.000 -9.687 6.815) 11.844 14.931 ( 0.000 -6.031 5.057) 7.870 15.005 ( 0.000 -0.315 -0.854) 0.911 15.064 ( -0.000 0.079 1.375) 1.378 15.129 ( 0.000 -2.639 -0.098) 2.640 15.400 ( -0.000 -0.720 2.159) 2.276 15.647 ( -0.000 7.129 -8.309) 10.948 ======================= Grid point 14 (14/42) ======================= q-point: (-0.07 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 12.374 -0.000 11.066) 16.600 0.980 ( 10.922 -0.000 18.631) 21.596 1.355 ( -2.414 0.000 -5.241) 5.771 1.442 ( 16.698 -0.000 5.807) 17.679 1.493 ( 4.086 -0.000 6.778) 7.914 1.569 ( 6.338 -0.000 7.295) 9.664 1.629 ( -2.802 -0.000 1.066) 2.998 1.753 ( 1.399 -0.000 4.028) 4.264 1.789 ( -1.565 0.000 -2.747) 3.161 1.826 ( -0.998 -0.000 1.554) 1.847 1.854 ( -2.898 0.000 -2.026) 3.536 1.928 ( 4.166 0.000 -3.995) 5.772 1.929 ( -7.299 0.000 -4.335) 8.490 1.952 ( -0.557 0.000 -1.531) 1.629 2.045 ( -4.649 0.000 -3.332) 5.720 2.117 ( 2.970 -0.000 5.542) 6.287 2.133 ( 0.539 -0.000 4.897) 4.927 2.148 ( 3.722 0.000 -0.492) 3.754 2.170 ( 0.945 -0.000 4.283) 4.386 2.265 ( 3.281 -0.000 5.222) 6.167 2.281 ( 1.412 -0.000 4.682) 4.891 2.402 ( 1.280 -0.000 2.990) 3.252 2.419 ( 0.567 -0.000 1.219) 1.344 2.441 ( 1.671 -0.000 5.315) 5.571 2.534 ( 0.739 -0.000 2.468) 2.576 2.602 ( 5.512 -0.000 4.076) 6.856 2.635 ( 1.538 0.000 -4.140) 4.416 2.653 ( 1.890 0.000 -0.152) 1.896 2.781 ( -0.759 0.000 -1.537) 1.714 2.815 ( 3.089 -0.000 1.944) 3.650 2.872 ( -1.137 0.000 -2.387) 2.644 2.973 ( -4.122 -0.000 0.201) 4.126 3.034 ( 2.021 0.000 -4.426) 4.866 3.035 ( 4.244 0.000 -1.150) 4.397 3.181 ( 0.874 0.000 -1.130) 1.428 3.236 ( 1.052 0.000 -1.994) 2.254 3.273 ( 0.756 0.000 -3.164) 3.253 3.413 ( 2.276 0.000 -5.780) 6.212 3.454 ( -5.493 -0.000 3.993) 6.790 3.508 ( -2.137 0.000 -1.707) 2.736 3.519 ( 1.457 0.000 -8.128) 8.257 3.559 ( -3.600 0.000 -1.046) 3.749 3.666 ( 2.642 0.000 -0.661) 2.723 3.701 ( -4.703 0.000 -4.133) 6.261 3.713 ( -3.498 -0.000 4.399) 5.620 3.784 ( -5.921 0.000 -2.084) 6.276 3.882 ( -0.191 0.000 -1.685) 1.696 3.889 ( 1.139 0.000 -2.926) 3.140 3.889 ( -2.073 0.000 -0.345) 2.101 4.017 ( -1.419 0.000 -2.561) 2.928 4.063 ( 1.770 0.000 -0.945) 2.006 4.114 ( -0.894 -0.000 2.896) 3.031 4.244 ( 4.110 0.000 -1.312) 4.314 4.457 ( -10.927 0.000 -3.256) 11.402 5.170 ( 1.499 0.000 0.073) 1.501 5.193 ( -0.836 -0.000 0.627) 1.045 5.224 ( 0.680 0.000 -0.463) 0.823 5.253 ( -0.306 0.000 -0.218) 0.376 5.339 ( -0.784 -0.000 3.119) 3.216 5.400 ( -0.139 -0.000 2.703) 2.706 5.474 ( 0.608 0.000 -1.201) 1.346 5.636 ( -0.371 0.000 -2.522) 2.549 5.886 ( 1.401 0.000 -1.108) 1.786 5.924 ( -0.183 -0.000 0.967) 0.984 5.976 ( 1.574 -0.000 0.312) 1.605 5.995 ( 1.084 -0.000 2.094) 2.358 6.009 ( -3.951 0.000 -0.642) 4.003 6.044 ( -0.822 -0.000 1.618) 1.815 6.078 ( 0.740 0.000 -0.648) 0.984 6.116 ( -0.110 0.000 -2.045) 2.047 6.169 ( 1.576 0.000 -0.918) 1.824 6.170 ( -0.457 -0.000 1.635) 1.698 6.214 ( 0.679 0.000 -1.400) 1.556 6.219 ( -2.198 -0.000 0.718) 2.312 12.543 ( 0.643 -0.000 0.428) 0.772 12.551 ( 0.572 -0.000 0.185) 0.601 12.586 ( -0.191 0.000 -0.151) 0.243 12.602 ( -0.740 0.000 -0.448) 0.865 14.279 ( -2.197 -0.000 3.183) 3.867 14.455 ( 0.647 0.000 -2.983) 3.052 14.551 ( -1.046 -0.000 0.309) 1.091 14.571 ( 0.281 -0.000 0.105) 0.300 14.756 ( 0.652 -0.000 0.138) 0.667 14.901 ( 0.123 0.000 -1.585) 1.590 14.983 ( -2.475 -0.000 3.632) 4.395 15.013 ( 0.673 0.000 -0.722) 0.987 15.081 ( -1.680 -0.000 5.085) 5.355 15.208 ( -0.888 0.000 -1.121) 1.430 15.364 ( -1.735 -0.000 1.809) 2.506 15.367 ( 3.750 0.000 -1.262) 3.957 ======================= Grid point 15 (15/42) ======================= q-point: ( 0.25 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( -14.399 13.248 0.000) 19.566 0.583 ( -13.637 16.646 0.000) 21.519 0.908 ( -27.131 16.795 -0.000) 31.909 1.199 ( -4.047 -7.264 -0.000) 8.315 1.502 ( -1.446 -9.884 -0.000) 9.989 1.511 ( -3.190 3.592 0.000) 4.804 1.561 ( 4.960 2.324 0.000) 5.477 1.701 ( -1.884 -4.948 -0.000) 5.294 1.754 ( 1.930 0.060 0.000) 1.930 1.861 ( -2.550 -0.525 -0.000) 2.603 1.867 ( -3.855 2.079 -0.000) 4.380 1.933 ( -0.787 -3.794 -0.000) 3.875 1.961 ( 2.763 -3.248 -0.000) 4.264 1.983 ( 4.947 -2.495 0.000) 5.540 2.040 ( -3.391 -3.640 -0.000) 4.975 2.042 ( 1.182 -0.565 0.000) 1.310 2.112 ( 0.303 -2.185 -0.000) 2.206 2.132 ( 1.625 0.020 0.000) 1.625 2.172 ( 0.074 0.626 0.000) 0.631 2.202 ( 0.026 0.487 0.000) 0.488 2.292 ( 0.813 -2.477 -0.000) 2.607 2.302 ( -3.650 -3.045 -0.000) 4.753 2.347 ( -0.784 5.088 0.000) 5.148 2.504 ( -2.912 3.506 0.000) 4.557 2.509 ( -1.748 6.389 0.000) 6.624 2.567 ( -2.984 -3.817 -0.000) 4.845 2.629 ( 10.789 13.409 0.000) 17.210 2.661 ( -1.077 3.246 0.000) 3.420 2.762 ( -2.480 1.519 -0.000) 2.908 2.833 ( 2.036 2.613 0.000) 3.313 2.931 ( 1.030 0.985 0.000) 1.425 2.957 ( -2.348 -0.266 -0.000) 2.363 3.017 ( -1.924 0.127 -0.000) 1.928 3.054 ( -0.498 -1.832 -0.000) 1.898 3.182 ( 1.270 0.212 0.000) 1.288 3.238 ( -0.733 -0.916 -0.000) 1.173 3.264 ( -0.392 1.123 0.000) 1.190 3.446 ( -2.561 -0.507 -0.000) 2.611 3.544 ( 0.305 -0.611 -0.000) 0.683 3.552 ( -4.396 -0.207 -0.000) 4.400 3.579 ( 4.433 -0.674 0.000) 4.484 3.579 ( 3.659 -0.349 0.000) 3.676 3.693 ( 5.147 -1.330 0.000) 5.316 3.729 ( 10.633 -1.759 0.000) 10.777 3.821 ( 5.216 1.660 0.000) 5.474 3.852 ( -4.896 -0.018 -0.000) 4.896 3.873 ( -3.447 -0.484 -0.000) 3.481 3.957 ( 0.687 0.635 0.000) 0.936 3.963 ( 7.036 -4.105 0.000) 8.146 4.008 ( 1.801 -1.473 -0.000) 2.327 4.079 ( -2.538 -0.776 -0.000) 2.654 4.083 ( 0.338 0.639 0.000) 0.723 4.206 ( -1.584 1.009 0.000) 1.878 4.483 ( -6.912 -10.258 -0.000) 12.370 5.151 ( -0.545 0.445 0.000) 0.704 5.173 ( -0.759 -1.871 -0.000) 2.019 5.265 ( 1.229 1.507 0.000) 1.945 5.273 ( 0.591 1.751 0.000) 1.848 5.312 ( 0.977 -0.424 0.000) 1.065 5.354 ( -0.986 -0.372 -0.000) 1.054 5.468 ( -0.864 -0.423 -0.000) 0.962 5.678 ( 0.487 1.170 0.000) 1.268 5.868 ( -2.555 -0.588 -0.000) 2.622 5.904 ( -0.623 -0.413 -0.000) 0.748 5.950 ( 1.835 0.226 0.000) 1.849 5.975 ( 0.399 -0.368 -0.000) 0.542 6.037 ( 1.004 0.073 0.000) 1.007 6.059 ( -1.351 0.234 -0.000) 1.371 6.089 ( -0.094 -1.715 -0.000) 1.718 6.111 ( 1.871 1.406 0.000) 2.340 6.149 ( -0.758 -0.094 -0.000) 0.764 6.209 ( -0.037 0.945 0.000) 0.946 6.218 ( 0.202 1.419 0.000) 1.433 6.253 ( 1.841 0.008 0.000) 1.841 12.528 ( -0.596 0.389 0.000) 0.711 12.551 ( -0.012 0.618 0.000) 0.618 12.583 ( 0.010 -0.645 -0.000) 0.645 12.613 ( 0.253 -0.460 -0.000) 0.525 14.279 ( 2.073 -0.875 0.000) 2.250 14.549 ( 1.451 -0.289 0.000) 1.479 14.568 ( -0.940 -0.018 -0.000) 0.940 14.591 ( -1.289 0.078 -0.000) 1.291 14.621 ( -6.134 -2.254 -0.000) 6.535 14.768 ( -1.412 0.364 -0.000) 1.458 14.902 ( -0.953 0.463 -0.000) 1.060 15.009 ( 0.386 -1.565 -0.000) 1.612 15.046 ( 0.257 -0.958 -0.000) 0.992 15.172 ( -3.664 -3.210 -0.000) 4.872 15.367 ( 1.120 -0.292 0.000) 1.158 15.611 ( 10.619 10.780 0.000) 15.132 ======================= Grid point 16 (16/42) ======================= q-point: (-0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 18.065 0.000 0.000) 18.065 0.377 ( 19.683 0.000 0.000) 19.683 0.749 ( 38.192 0.000 0.000) 38.192 1.310 ( 3.912 0.000 0.000) 3.912 1.418 ( 3.211 0.000 0.000) 3.211 1.540 ( -5.441 -0.000 -0.000) 5.441 1.656 ( 1.497 0.000 0.000) 1.497 1.696 ( -3.843 -0.000 -0.000) 3.843 1.768 ( 3.337 0.000 0.000) 3.337 1.860 ( 0.622 0.000 0.000) 0.622 1.866 ( 3.730 0.000 0.000) 3.730 1.979 ( -4.129 -0.000 -0.000) 4.129 1.988 ( 0.074 0.000 0.000) 0.074 2.016 ( 0.324 0.000 0.000) 0.324 2.052 ( -2.242 -0.000 -0.000) 2.242 2.072 ( -5.335 -0.000 -0.000) 5.335 2.107 ( 4.134 0.000 0.000) 4.134 2.123 ( -0.617 -0.000 -0.000) 0.617 2.195 ( -3.788 -0.000 -0.000) 3.788 2.197 ( -0.019 -0.000 -0.000) 0.019 2.286 ( 3.937 0.000 0.000) 3.937 2.325 ( -6.447 -0.000 -0.000) 6.447 2.361 ( -1.611 -0.000 -0.000) 1.611 2.381 ( 3.715 0.000 0.000) 3.715 2.429 ( 6.570 0.000 0.000) 6.570 2.447 ( 4.730 0.000 0.000) 4.730 2.595 ( 3.633 0.000 0.000) 3.633 2.640 ( 2.188 0.000 0.000) 2.188 2.742 ( 2.976 0.000 0.000) 2.976 2.807 ( -1.157 -0.000 -0.000) 1.157 2.923 ( -0.669 -0.000 -0.000) 0.669 2.930 ( 5.852 0.000 0.000) 5.852 3.046 ( -0.846 -0.000 -0.000) 0.846 3.082 ( -2.397 -0.000 -0.000) 2.397 3.180 ( -0.550 -0.000 -0.000) 0.550 3.253 ( 0.205 0.000 0.000) 0.205 3.264 ( 1.681 0.000 0.000) 1.681 3.451 ( 2.385 0.000 0.000) 2.385 3.548 ( -3.746 -0.000 -0.000) 3.746 3.552 ( -0.380 -0.000 -0.000) 0.380 3.553 ( 4.070 0.000 0.000) 4.070 3.585 ( -0.743 -0.000 -0.000) 0.743 3.706 ( -4.986 -0.000 -0.000) 4.986 3.762 ( -9.979 -0.000 -0.000) 9.979 3.796 ( -2.581 -0.000 -0.000) 2.581 3.852 ( 4.949 0.000 0.000) 4.949 3.878 ( 3.280 0.000 0.000) 3.280 3.950 ( -0.738 -0.000 -0.000) 0.738 3.993 ( -8.911 -0.000 -0.000) 8.911 4.043 ( 0.941 0.000 0.000) 0.941 4.076 ( -0.182 -0.000 -0.000) 0.182 4.088 ( -1.079 -0.000 -0.000) 1.079 4.188 ( 2.509 0.000 0.000) 2.509 4.666 ( -6.799 -0.000 -0.000) 6.799 5.143 ( 0.781 0.000 0.000) 0.781 5.193 ( 0.108 0.000 0.000) 0.108 5.223 ( 0.385 0.000 0.000) 0.385 5.263 ( -0.528 -0.000 -0.000) 0.528 5.315 ( -1.045 -0.000 -0.000) 1.045 5.360 ( 0.915 0.000 0.000) 0.915 5.471 ( 0.751 0.000 0.000) 0.751 5.666 ( -0.268 -0.000 -0.000) 0.268 5.875 ( 2.228 0.000 0.000) 2.228 5.908 ( 0.534 0.000 0.000) 0.534 5.939 ( -1.509 -0.000 -0.000) 1.509 5.999 ( -0.255 -0.000 -0.000) 0.255 6.036 ( -1.018 -0.000 -0.000) 1.018 6.056 ( 1.470 0.000 0.000) 1.470 6.083 ( -2.794 -0.000 -0.000) 2.794 6.108 ( 0.893 0.000 0.000) 0.893 6.164 ( 1.031 0.000 0.000) 1.031 6.181 ( -0.284 -0.000 -0.000) 0.284 6.213 ( 0.912 0.000 0.000) 0.912 6.253 ( -1.876 -0.000 -0.000) 1.876 12.524 ( 0.803 0.000 0.000) 0.803 12.545 ( -0.102 -0.000 -0.000) 0.102 12.590 ( -0.161 -0.000 -0.000) 0.161 12.617 ( -0.267 -0.000 -0.000) 0.267 14.289 ( -2.057 -0.000 -0.000) 2.057 14.552 ( -1.560 -0.000 -0.000) 1.560 14.553 ( 0.910 0.000 0.000) 0.910 14.553 ( -2.394 -0.000 -0.000) 2.394 14.765 ( 1.543 0.000 0.000) 1.543 14.848 ( 1.404 0.000 0.000) 1.404 14.897 ( 1.005 0.000 0.000) 1.005 15.025 ( -0.354 -0.000 -0.000) 0.354 15.057 ( -0.774 -0.000 -0.000) 0.774 15.234 ( -0.301 -0.000 -0.000) 0.301 15.317 ( 2.402 0.000 0.000) 2.402 15.370 ( -1.146 -0.000 -0.000) 1.146 ======================= Grid point 17 (17/42) ======================= q-point: (-0.42 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 7.815 -4.166 0.000) 8.856 1.011 ( 5.878 -1.258 0.000) 6.011 1.325 ( -6.862 -2.441 -0.000) 7.283 1.404 ( -5.996 4.720 0.000) 7.631 1.432 ( 6.052 4.662 0.000) 7.639 1.557 ( -5.309 3.393 0.000) 6.300 1.671 ( 0.295 -4.114 -0.000) 4.125 1.702 ( 5.612 -5.537 -0.000) 7.883 1.753 ( -4.929 -1.740 -0.000) 5.227 1.864 ( 2.797 0.776 0.000) 2.903 1.909 ( 0.183 -0.056 0.000) 0.192 1.911 ( 0.178 1.071 0.000) 1.085 1.916 ( -2.654 3.461 0.000) 4.361 2.006 ( 0.667 -0.734 -0.000) 0.992 2.076 ( -0.113 -1.482 -0.000) 1.487 2.096 ( -0.449 0.767 0.000) 0.889 2.108 ( 2.287 1.437 0.000) 2.701 2.127 ( 1.889 -1.059 0.000) 2.166 2.136 ( -2.207 1.850 0.000) 2.880 2.209 ( -6.197 -5.190 -0.000) 8.083 2.248 ( -0.216 -0.597 -0.000) 0.635 2.299 ( 6.465 1.327 0.000) 6.600 2.469 ( 3.359 -1.545 0.000) 3.698 2.504 ( -0.421 -0.992 -0.000) 1.078 2.527 ( -0.895 0.267 -0.000) 0.934 2.615 ( 0.313 4.543 0.000) 4.553 2.637 ( 1.951 0.921 0.000) 2.158 2.697 ( -0.049 1.385 0.000) 1.386 2.842 ( 0.315 0.275 0.000) 0.418 2.871 ( -0.028 -0.590 -0.000) 0.591 2.878 ( -1.493 -1.743 -0.000) 2.295 2.953 ( 4.487 -2.942 -0.000) 5.365 3.013 ( -5.046 -1.554 -0.000) 5.280 3.107 ( 0.693 2.638 0.000) 2.728 3.189 ( -1.173 -0.152 -0.000) 1.183 3.320 ( 1.371 0.733 0.000) 1.555 3.324 ( 3.235 -0.009 0.000) 3.235 3.373 ( 3.041 -1.478 0.000) 3.381 3.410 ( -3.092 0.916 -0.000) 3.225 3.467 ( -3.610 2.073 -0.000) 4.163 3.537 ( 0.920 1.128 0.000) 1.456 3.585 ( -2.900 -2.176 -0.000) 3.625 3.609 ( -0.515 0.005 -0.000) 0.515 3.657 ( 0.675 1.015 0.000) 1.220 3.707 ( -0.525 -0.047 -0.000) 0.527 3.840 ( 1.481 0.205 0.000) 1.495 3.851 ( 0.169 -0.151 -0.000) 0.227 3.893 ( -3.789 0.849 -0.000) 3.883 3.931 ( 0.024 0.131 0.000) 0.133 3.995 ( 0.125 -0.040 0.000) 0.131 4.079 ( 0.158 0.043 0.000) 0.163 4.086 ( 1.953 0.596 0.000) 2.042 4.292 ( -3.550 -0.539 -0.000) 3.590 4.364 ( 1.720 -0.716 0.000) 1.863 5.159 ( -0.978 -0.357 -0.000) 1.041 5.210 ( -0.486 -1.277 -0.000) 1.367 5.239 ( 1.754 1.509 0.000) 2.314 5.261 ( 0.207 0.030 0.000) 0.209 5.291 ( -0.117 -0.039 -0.000) 0.124 5.372 ( -0.080 0.135 0.000) 0.157 5.494 ( -0.188 -0.152 -0.000) 0.242 5.669 ( 0.418 0.081 0.000) 0.426 5.894 ( -0.031 0.236 0.000) 0.238 5.929 ( -0.201 -0.054 -0.000) 0.208 5.966 ( -3.179 -1.919 -0.000) 3.713 5.997 ( 1.144 -1.884 -0.000) 2.204 5.998 ( 0.094 0.012 0.000) 0.095 6.027 ( 2.874 2.171 0.000) 3.602 6.089 ( -1.633 1.528 0.000) 2.237 6.138 ( -0.295 -0.016 -0.000) 0.296 6.158 ( 0.350 0.034 0.000) 0.352 6.159 ( 0.119 -1.007 -0.000) 1.014 6.198 ( 0.304 -0.401 -0.000) 0.503 6.228 ( 0.315 1.219 0.000) 1.259 12.549 ( 0.170 -0.012 0.000) 0.170 12.563 ( 0.403 -0.247 0.000) 0.473 12.583 ( -0.025 0.399 0.000) 0.400 12.590 ( -0.560 -0.111 -0.000) 0.571 14.216 ( -0.245 0.218 0.000) 0.328 14.510 ( -0.060 -0.011 -0.000) 0.061 14.521 ( 0.588 -0.899 -0.000) 1.074 14.615 ( -0.600 -4.265 -0.000) 4.307 14.764 ( 0.417 7.838 0.000) 7.849 14.807 ( 0.094 0.045 0.000) 0.104 14.936 ( 0.160 -0.039 0.000) 0.164 14.991 ( -0.410 0.707 0.000) 0.817 15.039 ( -0.375 -0.769 -0.000) 0.855 15.242 ( -2.669 -3.971 -0.000) 4.785 15.329 ( -0.119 0.007 -0.000) 0.119 15.473 ( 3.968 1.035 0.000) 4.101 ======================= Grid point 18 (18/42) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 0.000 0.000 -20.862) 20.862 0.448 ( 0.000 0.000 -21.643) 21.643 0.875 ( 0.000 0.000 -41.505) 41.505 1.402 ( 0.000 0.000 -10.960) 10.960 1.461 ( -0.000 -0.000 6.740) 6.740 1.462 ( 0.000 0.000 -6.158) 6.158 1.703 ( 0.000 0.000 -1.800) 1.800 1.736 ( -0.000 -0.000 0.209) 0.209 1.772 ( -0.000 -0.000 3.628) 3.628 1.803 ( -0.000 -0.000 7.887) 7.887 1.861 ( 0.000 0.000 -2.455) 2.455 1.888 ( -0.000 -0.000 6.553) 6.553 1.962 ( 0.000 0.000 -1.053) 1.053 2.023 ( 0.000 0.000 -3.260) 3.260 2.129 ( 0.000 0.000 -5.118) 5.118 2.137 ( 0.000 0.000 -3.119) 3.119 2.157 ( 0.000 0.000 -2.198) 2.198 2.163 ( -0.000 -0.000 7.405) 7.405 2.190 ( -0.000 -0.000 2.820) 2.820 2.233 ( -0.000 -0.000 3.713) 3.713 2.241 ( 0.000 0.000 -5.729) 5.729 2.299 ( 0.000 0.000 -4.167) 4.167 2.348 ( 0.000 0.000 -2.631) 2.631 2.401 ( 0.000 0.000 -4.933) 4.933 2.438 ( 0.000 0.000 -6.073) 6.073 2.496 ( 0.000 0.000 -2.834) 2.834 2.512 ( -0.000 -0.000 1.972) 1.972 2.586 ( -0.000 -0.000 3.007) 3.007 2.806 ( 0.000 0.000 -7.848) 7.848 2.824 ( -0.000 -0.000 5.433) 5.433 2.859 ( -0.000 -0.000 0.203) 0.203 2.866 ( 0.000 0.000 -3.572) 3.572 3.053 ( -0.000 -0.000 4.464) 4.464 3.074 ( 0.000 0.000 -3.963) 3.963 3.125 ( -0.000 -0.000 5.784) 5.784 3.209 ( -0.000 -0.000 3.171) 3.171 3.210 ( -0.000 -0.000 4.271) 4.271 3.345 ( -0.000 -0.000 7.159) 7.159 3.504 ( -0.000 -0.000 5.153) 5.153 3.522 ( -0.000 -0.000 3.155) 3.155 3.527 ( 0.000 0.000 -4.674) 4.674 3.673 ( -0.000 -0.000 1.439) 1.439 3.771 ( 0.000 0.000 -0.730) 0.730 3.786 ( -0.000 -0.000 0.569) 0.569 3.787 ( -0.000 -0.000 1.812) 1.812 3.860 ( 0.000 0.000 -1.591) 1.591 3.878 ( 0.000 0.000 -0.290) 0.290 3.886 ( 0.000 0.000 -0.025) 0.025 4.032 ( 0.000 0.000 -1.592) 1.592 4.041 ( -0.000 -0.000 3.359) 3.359 4.076 ( -0.000 -0.000 2.349) 2.349 4.079 ( -0.000 -0.000 0.813) 0.813 4.168 ( 0.000 0.000 -0.084) 0.084 4.626 ( -0.000 -0.000 7.428) 7.428 5.125 ( 0.000 0.000 -0.015) 0.015 5.193 ( 0.000 0.000 -0.249) 0.249 5.216 ( 0.000 0.000 -0.019) 0.019 5.267 ( -0.000 -0.000 0.085) 0.085 5.366 ( 0.000 0.000 -1.995) 1.995 5.434 ( 0.000 0.000 -3.556) 3.556 5.456 ( -0.000 -0.000 0.848) 0.848 5.652 ( -0.000 -0.000 1.671) 1.671 5.835 ( -0.000 -0.000 0.256) 0.256 5.925 ( -0.000 -0.000 1.687) 1.687 5.946 ( 0.000 0.000 -2.689) 2.689 6.001 ( 0.000 0.000 -0.036) 0.036 6.035 ( -0.000 -0.000 1.078) 1.078 6.083 ( 0.000 0.000 -2.424) 2.424 6.094 ( -0.000 -0.000 1.143) 1.143 6.116 ( 0.000 0.000 -1.112) 1.112 6.167 ( 0.000 0.000 -1.321) 1.321 6.172 ( -0.000 -0.000 0.623) 0.623 6.198 ( -0.000 -0.000 0.434) 0.434 6.259 ( -0.000 -0.000 1.027) 1.027 12.520 ( 0.000 0.000 -0.355) 0.355 12.548 ( 0.000 0.000 -0.065) 0.065 12.590 ( 0.000 0.000 -0.033) 0.033 12.612 ( -0.000 -0.000 0.659) 0.659 14.344 ( 0.000 0.000 -3.233) 3.233 14.420 ( -0.000 -0.000 0.898) 0.898 14.555 ( 0.000 0.000 -1.113) 1.113 14.573 ( -0.000 -0.000 0.682) 0.682 14.757 ( 0.000 0.000 -0.879) 0.879 14.885 ( -0.000 -0.000 0.270) 0.270 15.009 ( -0.000 -0.000 1.955) 1.955 15.057 ( -0.000 -0.000 0.684) 0.684 15.153 ( -0.000 -0.000 0.120) 0.120 15.216 ( -0.000 -0.000 1.957) 1.957 15.407 ( 0.000 0.000 -2.510) 2.510 15.435 ( -0.000 -0.000 0.703) 0.703 ======================= Grid point 19 (19/42) ======================= q-point: (-0.43 0.23 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 9.845 -9.836 -8.682) 16.403 1.038 ( 9.874 -6.015 -16.864) 20.447 1.329 ( 0.261 3.849 0.059) 3.858 1.398 ( 6.076 1.930 -0.076) 6.376 1.524 ( 6.406 1.944 -7.796) 10.276 1.568 ( 2.114 -1.136 -4.908) 5.464 1.623 ( 4.080 -3.031 -2.650) 5.732 1.700 ( 0.648 5.285 0.535) 5.351 1.776 ( -0.459 0.692 0.000) 0.830 1.845 ( -0.863 2.841 3.668) 4.720 1.864 ( -1.468 0.215 0.413) 1.540 1.903 ( 1.923 -3.640 -0.042) 4.117 1.919 ( -2.755 0.126 -0.691) 2.844 2.009 ( -1.240 -3.592 3.854) 5.413 2.029 ( 1.770 4.634 -2.764) 5.679 2.115 ( -0.611 -2.702 -2.273) 3.583 2.125 ( 0.734 0.560 -4.297) 4.395 2.163 ( 1.746 1.295 -1.996) 2.951 2.176 ( 3.100 -0.086 -2.157) 3.778 2.242 ( -0.032 0.389 -3.802) 3.822 2.327 ( 0.733 -2.374 -4.508) 5.148 2.393 ( -0.511 -0.449 -3.752) 3.813 2.415 ( 3.640 -0.568 -2.213) 4.297 2.465 ( 1.290 -1.906 1.578) 2.790 2.535 ( 1.487 -0.052 -1.877) 2.395 2.602 ( 0.120 2.548 0.105) 2.553 2.631 ( 2.211 -3.144 -3.448) 5.163 2.677 ( 1.087 -1.629 1.070) 2.232 2.790 ( -0.698 -0.515 2.096) 2.269 2.837 ( 2.783 -1.905 -1.953) 3.897 2.863 ( 0.071 0.941 2.398) 2.577 2.982 ( 1.529 1.522 2.760) 3.503 2.995 ( -2.053 -1.045 -0.232) 2.315 3.097 ( 2.036 -3.385 2.242) 4.542 3.160 ( 0.605 1.935 2.255) 3.032 3.233 ( 0.793 0.543 0.717) 1.199 3.269 ( 1.844 -0.563 3.140) 3.684 3.396 ( 1.835 1.724 6.348) 6.829 3.449 ( -4.662 0.569 -2.437) 5.291 3.491 ( 0.417 1.633 3.136) 3.560 3.520 ( -1.880 0.172 4.001) 4.424 3.571 ( -3.608 -1.354 1.772) 4.241 3.646 ( 0.140 1.759 0.674) 1.889 3.680 ( -2.359 1.697 1.121) 3.115 3.721 ( -3.262 -0.205 -2.220) 3.951 3.775 ( -4.839 0.893 1.885) 5.270 3.877 ( -0.844 0.550 0.402) 1.084 3.887 ( 0.108 -0.224 2.551) 2.563 3.896 ( -1.274 -0.523 1.436) 1.989 4.020 ( -1.058 -0.368 2.458) 2.701 4.061 ( 1.517 0.231 -0.469) 1.604 4.103 ( 0.769 0.730 -0.619) 1.228 4.252 ( 1.478 -0.346 -0.068) 1.519 4.432 ( -6.981 2.324 3.031) 7.958 5.165 ( 0.674 0.673 -0.475) 1.065 5.194 ( 1.408 0.248 0.392) 1.482 5.231 ( -1.082 -1.203 0.215) 1.632 5.259 ( -0.451 -0.490 0.450) 0.804 5.335 ( -0.544 0.403 -3.001) 3.076 5.397 ( -0.040 0.204 -2.818) 2.825 5.475 ( 0.548 0.005 1.081) 1.212 5.642 ( -0.617 -0.508 2.638) 2.757 5.882 ( 0.689 -0.014 0.605) 0.917 5.938 ( 0.474 -0.715 -0.952) 1.282 5.947 ( 1.625 2.339 0.793) 2.956 5.999 ( 1.529 -0.637 -2.326) 2.856 6.022 ( -0.703 1.205 -0.399) 1.451 6.037 ( -3.564 -1.808 0.248) 4.004 6.071 ( 0.358 0.614 0.750) 1.034 6.130 ( 0.761 0.323 0.133) 0.838 6.161 ( 0.100 -0.976 0.050) 0.982 6.181 ( -0.408 -0.383 -0.243) 0.610 6.208 ( 0.197 0.419 1.174) 1.262 6.224 ( -1.820 -0.458 -0.533) 1.951 12.544 ( 0.668 -0.104 -0.384) 0.777 12.557 ( 0.464 -0.595 -0.102) 0.761 12.581 ( -0.203 0.459 0.042) 0.503 12.599 ( -0.590 0.316 0.426) 0.793 14.269 ( -1.884 0.841 -2.962) 3.610 14.474 ( 0.488 -1.606 2.792) 3.258 14.552 ( -1.632 -0.259 -0.272) 1.675 14.602 ( 0.420 -2.366 0.998) 2.602 14.751 ( 0.825 0.541 -2.340) 2.539 14.856 ( 0.689 6.246 -3.673) 7.279 14.908 ( -0.393 0.975 0.607) 1.214 14.988 ( -0.503 1.167 1.215) 1.758 15.091 ( 0.873 -0.841 -3.723) 3.915 15.233 ( 2.896 1.484 0.647) 3.318 15.359 ( -1.533 0.529 -1.456) 2.179 15.446 ( -3.742 -7.007 2.261) 8.259 ======================= Grid point 22 (20/42) ======================= q-point: ( 0.22 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -2.716 2.153 -5.085) 6.154 1.248 ( -0.155 1.209 1.962) 2.309 1.411 ( 0.610 -1.595 -9.224) 9.381 1.553 ( -5.392 -0.603 1.700) 5.686 1.567 ( 1.864 -0.654 0.939) 2.187 1.611 ( 4.959 -0.872 -5.271) 7.289 1.630 ( 0.143 -0.337 2.186) 2.216 1.723 ( 0.691 -0.651 -1.538) 1.807 1.743 ( 1.395 0.833 5.408) 5.647 1.784 ( 1.432 -0.329 0.008) 1.469 1.846 ( -2.171 -2.233 -2.382) 3.921 1.894 ( -0.312 -0.275 -1.915) 1.960 1.978 ( -0.639 5.099 -2.114) 5.557 2.027 ( 1.558 5.075 1.828) 5.614 2.107 ( -1.223 -3.700 -1.938) 4.353 2.150 ( -0.679 -3.061 0.890) 3.259 2.220 ( -1.713 1.947 -5.035) 5.664 2.239 ( 0.300 -0.094 -4.513) 4.524 2.283 ( -1.030 1.537 -0.756) 1.999 2.315 ( 0.804 -1.486 0.106) 1.693 2.419 ( -1.694 0.174 -2.979) 3.432 2.463 ( 0.012 -0.771 -4.406) 4.473 2.469 ( 1.999 -0.276 1.585) 2.566 2.538 ( -0.439 1.224 0.287) 1.332 2.583 ( 2.353 -2.341 -2.388) 4.088 2.612 ( -0.048 -0.155 -1.636) 1.644 2.674 ( -0.802 2.297 -2.980) 3.847 2.708 ( -1.194 -0.504 -2.420) 2.745 2.752 ( 0.625 1.215 2.464) 2.818 2.819 ( -0.835 -1.559 4.001) 4.374 2.921 ( -0.228 -0.344 -1.037) 1.116 2.962 ( 1.954 0.403 -1.226) 2.342 2.975 ( -2.572 -0.764 -0.453) 2.721 3.074 ( -0.093 -0.471 -1.297) 1.383 3.140 ( -0.423 0.185 0.762) 0.892 3.195 ( 0.860 1.160 5.711) 5.891 3.238 ( -0.613 0.062 -1.554) 1.672 3.347 ( -0.410 -0.343 0.312) 0.619 3.390 ( -0.237 0.316 10.468) 10.475 3.405 ( 3.092 2.590 3.413) 5.283 3.466 ( 1.717 -1.475 -0.551) 2.329 3.483 ( -2.048 -1.718 0.648) 2.751 3.528 ( 0.329 -0.048 -3.076) 3.093 3.619 ( -0.352 -0.718 5.769) 5.825 3.750 ( 0.183 0.089 -3.419) 3.425 3.775 ( 0.683 0.733 -3.435) 3.578 3.831 ( -0.886 -0.146 3.551) 3.663 3.841 ( 0.066 0.260 1.873) 1.892 3.866 ( -0.315 -0.638 -0.895) 1.143 3.923 ( 0.037 -0.070 4.279) 4.279 4.109 ( -0.617 -0.351 -1.449) 1.614 4.163 ( -2.044 1.774 2.864) 3.941 4.211 ( 5.362 -1.042 -3.138) 6.299 4.281 ( -2.109 0.119 3.205) 3.838 5.185 ( 0.471 -0.079 -0.820) 0.949 5.197 ( -0.056 0.207 0.376) 0.433 5.229 ( -0.455 -0.345 -0.269) 0.631 5.240 ( -0.028 0.083 0.752) 0.757 5.393 ( 0.126 -0.093 -2.978) 2.982 5.445 ( -0.048 -0.025 2.184) 2.185 5.466 ( 0.007 0.050 -4.299) 4.299 5.559 ( -0.071 0.109 4.533) 4.534 5.901 ( -0.821 -0.416 -0.873) 1.269 5.924 ( 1.364 0.163 1.285) 1.881 5.973 ( 0.227 0.863 -0.656) 1.107 5.984 ( 0.036 0.402 0.130) 0.424 6.032 ( -0.779 -1.741 -1.683) 2.544 6.060 ( 0.663 0.525 -0.713) 1.106 6.070 ( -0.317 -0.424 0.357) 0.638 6.098 ( -0.349 0.837 1.849) 2.059 6.180 ( -0.599 -0.249 -0.416) 0.770 6.184 ( 1.653 0.697 -0.119) 1.797 6.202 ( -1.478 -0.885 0.067) 1.724 6.205 ( 0.354 0.180 0.095) 0.409 12.564 ( -0.060 -0.124 -0.540) 0.557 12.570 ( -0.450 0.172 -0.294) 0.565 12.574 ( 0.089 -0.003 0.286) 0.300 12.579 ( 0.456 0.005 0.436) 0.631 14.327 ( 0.615 -0.194 -4.676) 4.720 14.422 ( -0.969 0.042 4.293) 4.401 14.548 ( -0.177 0.099 -0.965) 0.986 14.573 ( 0.225 0.913 1.490) 1.762 14.822 ( -1.040 2.985 -2.716) 4.167 14.863 ( 1.015 1.883 1.672) 2.715 14.907 ( 1.934 -5.854 -2.748) 6.750 14.959 ( -1.344 -3.690 2.030) 4.421 15.180 ( -0.399 2.088 -3.146) 3.797 15.224 ( 1.576 2.939 1.270) 3.568 15.359 ( 1.325 -0.358 -1.332) 1.913 15.396 ( -2.784 -0.907 2.354) 3.757 ======================= Grid point 23 (21/42) ======================= q-point: (-0.12 -0.28 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -5.620 0.000 -16.854) 17.766 1.021 ( -15.873 0.000 -14.640) 21.593 1.316 ( 3.218 -0.000 3.330) 4.631 1.532 ( 0.888 0.000 -3.955) 4.053 1.553 ( -1.430 -0.000 5.502) 5.684 1.639 ( 2.011 0.000 -3.658) 4.174 1.698 ( -3.177 -0.000 2.674) 4.153 1.711 ( -3.921 0.000 -11.153) 11.822 1.717 ( -1.525 -0.000 5.540) 5.746 1.738 ( -4.713 0.000 -5.535) 7.270 1.788 ( -1.504 -0.000 0.485) 1.580 1.902 ( 2.155 0.000 -3.275) 3.920 1.931 ( 4.532 -0.000 8.679) 9.791 2.000 ( 0.505 -0.000 0.902) 1.034 2.067 ( -0.709 0.000 -1.585) 1.737 2.103 ( 0.484 0.000 -4.452) 4.478 2.153 ( -2.982 -0.000 1.563) 3.366 2.222 ( 2.281 0.000 -5.147) 5.630 2.271 ( -3.425 0.000 -3.094) 4.616 2.297 ( -1.145 0.000 -2.056) 2.354 2.330 ( 0.380 0.000 -5.487) 5.500 2.385 ( -2.679 -0.000 2.418) 3.609 2.409 ( -2.799 -0.000 2.393) 3.683 2.457 ( 0.677 0.000 -4.784) 4.832 2.488 ( -3.280 -0.000 5.760) 6.628 2.559 ( -4.334 0.000 -1.400) 4.555 2.608 ( -1.008 0.000 -2.603) 2.791 2.624 ( -5.066 0.000 -3.383) 6.092 2.779 ( -5.702 -0.000 4.172) 7.065 2.831 ( 0.863 0.000 -1.064) 1.370 2.916 ( 1.151 0.000 -1.230) 1.685 2.955 ( 0.733 -0.000 1.569) 1.732 2.986 ( 1.259 0.000 -6.000) 6.131 3.030 ( -1.933 -0.000 2.658) 3.287 3.108 ( 2.984 0.000 -2.165) 3.687 3.120 ( -1.422 -0.000 6.949) 7.093 3.175 ( -1.883 -0.000 1.096) 2.179 3.248 ( -3.465 -0.000 0.276) 3.476 3.346 ( 1.918 -0.000 6.922) 7.183 3.443 ( -0.683 -0.000 4.744) 4.793 3.604 ( 2.313 0.000 -0.607) 2.392 3.670 ( 2.072 0.000 -3.028) 3.669 3.675 ( 5.959 0.000 -0.755) 6.007 3.730 ( 3.923 0.000 -0.771) 3.998 3.783 ( -0.671 -0.000 3.015) 3.089 3.795 ( 3.739 -0.000 4.668) 5.980 3.858 ( 1.972 0.000 -0.392) 2.010 3.902 ( 0.299 0.000 -0.013) 0.300 3.954 ( 5.397 -0.000 0.472) 5.417 3.983 ( -1.047 -0.000 1.757) 2.046 4.053 ( 2.208 0.000 -0.403) 2.245 4.130 ( -2.965 0.000 -1.372) 3.267 4.169 ( -1.143 -0.000 1.197) 1.655 4.458 ( 1.369 -0.000 6.440) 6.584 5.139 ( -1.611 -0.000 0.592) 1.716 5.203 ( -0.319 0.000 -0.218) 0.386 5.224 ( 0.186 0.000 -0.835) 0.856 5.263 ( 0.529 0.000 -0.230) 0.577 5.408 ( 0.377 0.000 -2.292) 2.323 5.431 ( -0.425 -0.000 2.097) 2.140 5.500 ( 1.421 0.000 -4.521) 4.739 5.589 ( 1.148 -0.000 3.666) 3.842 5.849 ( -1.332 -0.000 0.021) 1.332 5.925 ( -1.032 0.000 -0.908) 1.374 5.941 ( 0.136 -0.000 1.372) 1.379 6.042 ( -1.889 0.000 -0.395) 1.930 6.045 ( 0.708 -0.000 2.380) 2.483 6.061 ( -0.741 0.000 -2.871) 2.965 6.080 ( 1.731 -0.000 2.020) 2.660 6.107 ( 2.618 0.000 -1.713) 3.128 6.170 ( 1.748 0.000 -0.912) 1.972 6.182 ( 0.401 -0.000 0.640) 0.756 6.201 ( -0.964 0.000 -1.712) 1.965 6.237 ( 0.130 -0.000 0.845) 0.855 12.537 ( -0.820 0.000 -0.499) 0.960 12.550 ( -0.078 0.000 -0.148) 0.167 12.584 ( 0.234 -0.000 0.450) 0.507 12.599 ( -0.031 -0.000 0.485) 0.486 14.388 ( 0.129 -0.000 2.604) 2.608 14.412 ( 2.124 0.000 -5.360) 5.765 14.552 ( 0.241 -0.000 0.886) 0.919 14.580 ( 0.248 0.000 -0.930) 0.963 14.779 ( -0.078 0.000 -1.486) 1.488 14.873 ( 0.179 -0.000 1.373) 1.385 14.955 ( -0.904 -0.000 3.490) 3.605 15.034 ( 0.644 -0.000 0.225) 0.682 15.164 ( -0.383 -0.000 3.291) 3.313 15.167 ( -1.290 0.000 -0.146) 1.298 15.373 ( 3.410 0.000 -0.461) 3.441 15.464 ( 1.949 0.000 -4.569) 4.967 ======================= Grid point 24 (22/42) ======================= q-point: ( 0.20 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 5.662 5.363 9.856) 12.568 1.259 ( -1.104 0.055 -1.518) 1.878 1.335 ( 10.953 3.311 8.555) 14.287 1.472 ( 0.556 -4.245 3.044) 5.253 1.565 ( 1.416 -1.520 -3.116) 3.745 1.597 ( 1.394 -1.788 -1.646) 2.801 1.699 ( -0.118 -0.592 -2.509) 2.580 1.734 ( -2.480 -3.480 1.764) 4.623 1.760 ( 1.520 -2.653 -3.512) 4.657 1.781 ( -0.370 1.004 -1.290) 1.676 1.833 ( 0.389 0.269 7.131) 7.147 1.907 ( -1.584 1.541 -0.160) 2.216 1.934 ( 2.455 5.533 0.810) 6.108 2.052 ( 3.479 -2.986 -0.230) 4.591 2.099 ( 0.584 5.939 2.904) 6.637 2.113 ( -0.072 2.379 5.710) 6.187 2.187 ( -0.110 -1.482 1.728) 2.279 2.234 ( 3.278 2.328 2.130) 4.550 2.254 ( -0.739 -1.681 4.666) 5.015 2.308 ( 1.535 -1.618 -0.705) 2.339 2.367 ( 2.904 1.016 1.471) 3.410 2.439 ( 2.817 -0.748 0.392) 2.941 2.449 ( 2.917 -2.206 0.365) 3.676 2.479 ( 3.347 1.095 1.574) 3.857 2.558 ( 3.295 -4.155 0.354) 5.314 2.581 ( 3.819 0.105 -1.891) 4.263 2.666 ( 1.891 2.324 1.711) 3.451 2.722 ( -0.059 2.432 1.350) 2.782 2.763 ( -2.774 -1.899 1.388) 3.637 2.828 ( 0.322 -0.165 -3.250) 3.271 2.929 ( 2.001 -0.772 4.932) 5.379 2.953 ( -1.992 0.572 4.994) 5.407 2.995 ( -2.413 1.425 -0.696) 2.887 3.042 ( 2.220 2.833 -3.368) 4.929 3.096 ( 2.508 -2.229 -2.592) 4.240 3.177 ( 2.009 0.757 -6.821) 7.151 3.218 ( 1.371 0.949 0.176) 1.676 3.299 ( 3.533 -2.150 -0.989) 4.253 3.349 ( 1.965 0.931 -4.965) 5.421 3.440 ( 1.449 -0.704 -4.877) 5.136 3.518 ( -5.753 -1.150 1.857) 6.154 3.577 ( -5.598 -2.039 -1.301) 6.098 3.598 ( -7.628 0.782 -0.743) 7.704 3.633 ( -2.503 0.591 -1.765) 3.119 3.753 ( 0.152 -0.054 -0.092) 0.186 3.782 ( 0.101 -0.777 1.173) 1.411 3.830 ( -0.941 0.995 -1.390) 1.951 3.868 ( -2.544 -0.373 -0.535) 2.626 3.891 ( -2.902 0.822 1.009) 3.181 3.960 ( -3.253 -0.589 -2.758) 4.306 4.059 ( 2.756 1.472 -0.121) 3.127 4.110 ( 2.932 -2.888 -0.223) 4.121 4.256 ( -0.603 3.145 0.519) 3.244 4.355 ( -5.533 -2.500 -3.434) 6.976 5.174 ( 1.149 0.329 0.059) 1.196 5.188 ( 0.833 -1.095 -0.042) 1.376 5.234 ( -0.691 0.778 0.431) 1.126 5.250 ( -0.769 0.002 -0.337) 0.840 5.396 ( -0.230 -0.361 2.794) 2.826 5.441 ( 0.352 0.098 -1.981) 2.015 5.476 ( -1.035 0.074 4.401) 4.522 5.569 ( -0.997 0.184 -4.331) 4.448 5.880 ( 1.125 0.637 0.303) 1.327 5.923 ( 0.807 -2.023 -1.178) 2.476 5.965 ( 1.253 1.156 1.221) 2.097 6.013 ( -1.388 -0.857 -0.815) 1.823 6.036 ( -0.932 0.375 0.276) 1.042 6.057 ( -0.137 -0.327 0.823) 0.896 6.069 ( -0.495 -0.490 1.732) 1.867 6.104 ( -0.576 1.443 -1.587) 2.221 6.162 ( 1.016 0.328 0.050) 1.069 6.177 ( 0.464 -0.627 -1.020) 1.284 6.208 ( -0.653 0.374 1.177) 1.397 6.226 ( -1.158 0.044 -0.247) 1.185 12.554 ( 0.750 -0.019 0.516) 0.910 12.558 ( 0.580 0.317 -0.016) 0.661 12.581 ( -0.346 -0.069 -0.006) 0.353 12.589 ( -0.525 -0.245 -0.472) 0.747 14.349 ( -1.673 -1.323 4.616) 5.085 14.410 ( 0.244 1.463 -3.648) 3.938 14.556 ( -0.851 0.756 0.371) 1.198 14.581 ( -0.560 0.558 -0.921) 1.214 14.801 ( 1.048 2.064 2.149) 3.159 14.871 ( 0.574 -0.655 -0.923) 1.269 14.934 ( -1.003 -3.039 -0.152) 3.204 14.957 ( -1.437 -3.970 0.034) 4.222 15.152 ( 2.147 1.747 1.696) 3.247 15.215 ( 2.482 -0.908 -1.202) 2.903 15.395 ( -2.541 3.362 -0.999) 4.331 15.403 ( -2.978 -0.271 1.610) 3.396 ======================= Grid point 25 (23/42) ======================= q-point: (-0.13 -0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 2.913 -0.000 1.506) 3.279 1.227 ( -1.246 0.000 -4.173) 4.355 1.438 ( 0.448 -0.000 6.919) 6.934 1.473 ( -7.522 0.000 -5.036) 9.052 1.507 ( -6.989 -0.000 5.966) 9.189 1.603 ( -5.979 -0.000 3.597) 6.978 1.620 ( -0.830 -0.000 0.570) 1.006 1.645 ( 0.753 -0.000 4.055) 4.125 1.712 ( -1.987 -0.000 2.363) 3.087 1.800 ( -0.687 -0.000 1.813) 1.939 1.847 ( -3.097 0.000 -0.702) 3.175 1.892 ( 2.928 -0.000 1.078) 3.120 1.943 ( 1.867 -0.000 2.185) 2.874 2.057 ( 5.169 0.000 -2.086) 5.574 2.136 ( -3.008 -0.000 0.455) 3.042 2.137 ( -0.901 -0.000 2.788) 2.930 2.231 ( -0.400 -0.000 2.174) 2.210 2.233 ( -2.254 0.000 -5.137) 5.610 2.293 ( 1.257 -0.000 3.263) 3.496 2.308 ( -0.590 -0.000 1.193) 1.331 2.346 ( -5.370 -0.000 0.979) 5.459 2.414 ( -1.625 0.000 -1.285) 2.072 2.452 ( -7.180 -0.000 3.714) 8.084 2.507 ( 2.199 -0.000 2.461) 3.300 2.546 ( -3.869 -0.000 0.867) 3.965 2.594 ( -4.197 -0.000 2.556) 4.914 2.633 ( -3.290 -0.000 0.517) 3.330 2.703 ( 1.558 0.000 -1.129) 1.924 2.808 ( 3.635 0.000 -1.662) 3.997 2.853 ( -0.116 -0.000 0.754) 0.763 2.942 ( -1.225 -0.000 2.283) 2.591 2.971 ( -0.665 -0.000 1.914) 2.026 3.003 ( 0.160 0.000 -0.299) 0.339 3.052 ( 1.009 0.000 -3.259) 3.412 3.087 ( -1.628 0.000 -5.293) 5.538 3.157 ( -2.311 0.000 -6.493) 6.892 3.242 ( -0.304 0.000 -0.085) 0.315 3.246 ( -4.584 0.000 -1.596) 4.854 3.388 ( -5.033 0.000 -0.800) 5.097 3.439 ( 1.019 0.000 -7.987) 8.052 3.460 ( 8.312 -0.000 4.748) 9.573 3.542 ( 3.146 -0.000 1.685) 3.569 3.627 ( 8.283 0.000 0.396) 8.292 3.638 ( 0.945 0.000 -2.796) 2.951 3.749 ( -0.304 -0.000 2.433) 2.452 3.752 ( 0.133 0.000 -0.220) 0.258 3.844 ( 0.795 0.000 -1.565) 1.755 3.858 ( 0.990 -0.000 0.509) 1.114 3.934 ( 5.132 -0.000 1.071) 5.243 3.946 ( 1.765 0.000 -4.709) 5.029 4.048 ( -5.087 0.000 -0.787) 5.147 4.155 ( -0.271 -0.000 2.091) 2.108 4.187 ( 1.847 0.000 -1.200) 2.203 4.355 ( 2.712 0.000 -0.476) 2.753 5.153 ( -1.873 -0.000 1.245) 2.249 5.205 ( 0.207 -0.000 0.191) 0.282 5.238 ( 0.270 0.000 -0.976) 1.013 5.257 ( 1.162 0.000 -0.713) 1.363 5.388 ( -0.448 -0.000 2.936) 2.970 5.445 ( -0.086 0.000 -1.724) 1.726 5.477 ( 1.087 -0.000 4.475) 4.605 5.569 ( 1.045 0.000 -4.673) 4.788 5.878 ( -1.723 0.000 -0.323) 1.753 5.930 ( -1.362 -0.000 1.193) 1.811 5.947 ( 1.634 -0.000 0.298) 1.661 5.995 ( 0.231 -0.000 1.358) 1.378 6.031 ( -0.975 -0.000 0.031) 0.976 6.065 ( -1.761 -0.000 1.053) 2.052 6.088 ( 2.310 0.000 -0.779) 2.438 6.107 ( 1.820 0.000 -1.464) 2.336 6.149 ( -0.649 -0.000 0.245) 0.693 6.190 ( 0.089 0.000 -0.959) 0.964 6.214 ( 0.826 -0.000 0.538) 0.986 6.231 ( 0.758 0.000 -0.865) 1.150 12.558 ( -0.558 0.000 -0.287) 0.628 12.566 ( -0.840 0.000 -0.523) 0.990 12.569 ( 0.005 -0.000 0.744) 0.744 12.586 ( 0.800 -0.000 0.232) 0.833 14.318 ( 0.116 -0.000 3.742) 3.744 14.471 ( 2.989 0.000 -4.648) 5.526 14.545 ( -0.595 0.000 -0.179) 0.621 14.567 ( 1.477 -0.000 0.310) 1.509 14.808 ( 0.563 -0.000 3.245) 3.293 14.824 ( -0.853 0.000 -2.100) 2.267 14.935 ( -2.699 -0.000 2.150) 3.451 15.036 ( 0.260 0.000 -0.946) 0.981 15.105 ( -1.272 -0.000 3.875) 4.079 15.174 ( -0.936 -0.000 1.591) 1.845 15.343 ( 0.445 0.000 -0.025) 0.446 15.497 ( 4.752 0.000 -4.359) 6.448 ======================= Grid point 26 (24/42) ======================= q-point: ( 0.53 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -0.000 8.229 14.030) 16.265 1.165 ( -0.000 9.172 8.418) 12.449 1.264 ( 0.000 -1.016 -7.695) 7.762 1.274 ( 0.000 -4.287 -16.098) 16.659 1.533 ( 0.000 -6.565 3.992) 7.683 1.534 ( -0.000 -1.301 9.423) 9.512 1.629 ( -0.000 -0.040 6.120) 6.120 1.672 ( -0.000 -5.752 14.845) 15.921 1.722 ( 0.000 0.078 -4.300) 4.301 1.739 ( 0.000 -2.372 4.617) 5.191 1.822 ( 0.000 -1.886 -1.674) 2.522 1.918 ( -0.000 0.538 1.330) 1.435 1.998 ( -0.000 6.277 4.788) 7.895 2.038 ( -0.000 2.752 -2.633) 3.809 2.104 ( 0.000 -2.543 -3.082) 3.996 2.106 ( -0.000 2.836 6.221) 6.837 2.180 ( -0.000 3.175 1.389) 3.466 2.186 ( 0.000 -2.157 -2.402) 3.229 2.253 ( 0.000 -2.001 -1.693) 2.621 2.262 ( -0.000 0.336 6.653) 6.661 2.284 ( 0.000 -2.578 -1.006) 2.767 2.363 ( -0.000 5.651 -2.365) 6.126 2.394 ( -0.000 -0.839 2.400) 2.543 2.428 ( -0.000 0.259 1.398) 1.422 2.484 ( 0.000 -0.038 -2.940) 2.940 2.525 ( -0.000 1.009 1.147) 1.528 2.569 ( 0.000 -2.065 -7.252) 7.541 2.580 ( -0.000 3.072 -5.526) 6.323 2.824 ( 0.000 -2.589 -1.883) 3.202 2.828 ( -0.000 1.259 7.008) 7.120 2.901 ( 0.000 0.110 -1.154) 1.160 2.953 ( 0.000 1.534 -4.067) 4.346 3.006 ( -0.000 1.724 0.746) 1.879 3.036 ( 0.000 -3.294 -1.780) 3.744 3.103 ( 0.000 -0.528 -2.082) 2.148 3.149 ( -0.000 2.157 -4.982) 5.429 3.210 ( -0.000 0.538 5.856) 5.881 3.254 ( 0.000 -3.495 -5.107) 6.188 3.299 ( -0.000 4.818 2.928) 5.638 3.433 ( 0.000 -4.626 -9.640) 10.692 3.659 ( -0.000 0.727 4.640) 4.696 3.707 ( -0.000 0.665 2.666) 2.747 3.718 ( 0.000 -0.254 -1.827) 1.845 3.755 ( 0.000 0.005 -0.798) 0.798 3.790 ( 0.000 -1.415 -3.346) 3.633 3.793 ( -0.000 0.847 1.195) 1.465 3.866 ( 0.000 -1.801 0.675) 1.923 3.913 ( -0.000 1.009 -1.932) 2.179 3.966 ( 0.000 -0.564 -0.578) 0.808 4.011 ( -0.000 2.879 -2.032) 3.523 4.054 ( -0.000 -0.538 1.375) 1.477 4.081 ( -0.000 0.494 0.604) 0.780 4.261 ( 0.000 -7.816 -2.365) 8.165 4.314 ( -0.000 3.738 2.957) 4.767 5.124 ( 0.000 -1.820 0.679) 1.943 5.175 ( -0.000 2.222 -0.300) 2.242 5.259 ( 0.000 -0.661 -0.665) 0.938 5.271 ( -0.000 0.928 -0.497) 1.053 5.387 ( -0.000 -1.058 2.783) 2.977 5.437 ( -0.000 0.349 -0.342) 0.488 5.517 ( -0.000 -0.232 4.172) 4.179 5.600 ( 0.000 0.245 -4.067) 4.074 5.876 ( 0.000 -1.855 -1.765) 2.561 5.891 ( -0.000 2.115 1.507) 2.597 5.956 ( -0.000 1.488 1.073) 1.835 5.963 ( 0.000 -0.916 -2.400) 2.569 6.009 ( -0.000 -1.323 3.412) 3.660 6.090 ( 0.000 -1.450 0.710) 1.614 6.133 ( -0.000 1.453 -2.482) 2.876 6.147 ( -0.000 0.549 1.522) 1.618 6.167 ( 0.000 -0.362 0.714) 0.800 6.196 ( -0.000 0.394 -0.789) 0.882 6.223 ( 0.000 -0.456 -1.131) 1.220 6.224 ( -0.000 1.227 -0.727) 1.426 12.545 ( 0.000 -0.277 -0.561) 0.626 12.545 ( -0.000 0.515 0.275) 0.584 12.578 ( 0.000 -0.417 0.598) 0.729 12.591 ( 0.000 -0.045 -0.276) 0.280 14.358 ( 0.000 -1.848 3.034) 3.552 14.471 ( -0.000 3.743 -2.007) 4.247 14.593 ( 0.000 -1.444 -1.993) 2.461 14.605 ( -0.000 0.359 -0.511) 0.625 14.797 ( 0.000 -0.529 0.583) 0.787 14.813 ( -0.000 2.759 1.525) 3.152 14.894 ( 0.000 -4.931 3.842) 6.251 15.027 ( -0.000 2.860 0.160) 2.864 15.077 ( 0.000 -2.638 1.305) 2.943 15.119 ( -0.000 1.475 1.397) 2.032 15.425 ( 0.000 -2.701 2.906) 3.968 15.583 ( 0.000 2.448 -6.570) 7.011 ======================= Grid point 27 (25/42) ======================= q-point: (-0.15 0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 10.556 -0.000 6.701) 12.504 1.144 ( 6.044 -0.000 11.154) 12.686 1.314 ( -1.986 -0.000 1.185) 2.313 1.524 ( -4.716 -0.000 3.345) 5.782 1.565 ( 1.183 -0.000 1.168) 1.663 1.596 ( 1.024 -0.000 5.164) 5.265 1.654 ( -2.027 -0.000 2.062) 2.891 1.668 ( -8.437 -0.000 0.678) 8.464 1.741 ( 0.923 -0.000 5.600) 5.675 1.797 ( -5.510 0.000 -5.654) 7.895 1.848 ( -0.052 0.000 -3.220) 3.221 1.868 ( 1.290 0.000 -4.121) 4.318 1.972 ( -3.084 0.000 -1.792) 3.567 1.978 ( 5.851 0.000 0.102) 5.852 2.054 ( 5.861 -0.000 2.856) 6.520 2.130 ( -0.980 -0.000 3.800) 3.924 2.164 ( 2.464 -0.000 4.093) 4.778 2.179 ( -0.432 -0.000 2.468) 2.506 2.200 ( 0.636 -0.000 3.667) 3.722 2.281 ( -1.737 -0.000 5.737) 5.994 2.342 ( 3.483 -0.000 4.551) 5.731 2.362 ( -2.731 -0.000 10.767) 11.108 2.439 ( 3.519 0.000 -1.629) 3.878 2.495 ( 1.643 -0.000 2.212) 2.756 2.521 ( -3.582 0.000 -1.625) 3.933 2.653 ( 0.693 0.000 -2.011) 2.127 2.667 ( 0.131 0.000 -1.497) 1.502 2.697 ( 3.754 -0.000 1.226) 3.949 2.788 ( 1.950 0.000 -4.565) 4.964 2.817 ( -3.820 0.000 -0.301) 3.832 2.910 ( -2.326 -0.000 2.393) 3.337 2.925 ( 7.445 -0.000 1.352) 7.567 3.015 ( -4.046 -0.000 1.520) 4.322 3.089 ( 2.596 0.000 -5.784) 6.340 3.168 ( -2.230 0.000 -0.398) 2.265 3.277 ( 4.152 0.000 -2.759) 4.985 3.294 ( 0.661 0.000 -4.919) 4.964 3.370 ( -3.356 -0.000 1.859) 3.836 3.434 ( 0.138 0.000 -2.179) 2.183 3.492 ( -1.584 0.000 -1.600) 2.251 3.505 ( -5.630 0.000 -1.949) 5.958 3.520 ( 1.254 0.000 -0.448) 1.332 3.576 ( 0.137 0.000 -7.804) 7.805 3.678 ( -0.231 -0.000 4.348) 4.354 3.706 ( -1.167 -0.000 0.939) 1.498 3.770 ( 0.437 0.000 -6.718) 6.732 3.851 ( -1.673 0.000 -0.726) 1.824 3.877 ( 0.952 -0.000 0.378) 1.024 3.901 ( 0.101 0.000 -2.849) 2.851 4.016 ( 1.174 0.000 -4.375) 4.529 4.091 ( -1.489 -0.000 5.038) 5.254 4.117 ( 4.102 -0.000 0.542) 4.137 4.245 ( -9.946 0.000 -3.183) 10.443 4.330 ( 4.493 0.000 -2.019) 4.926 5.165 ( -2.020 -0.000 0.999) 2.254 5.194 ( 0.891 0.000 -0.189) 0.911 5.246 ( 1.574 0.000 -0.673) 1.712 5.252 ( 0.187 0.000 -0.673) 0.698 5.330 ( -0.264 -0.000 3.103) 3.114 5.398 ( -0.083 -0.000 2.326) 2.327 5.479 ( -0.180 0.000 -1.183) 1.196 5.637 ( 0.538 0.000 -3.041) 3.088 5.912 ( 1.341 0.000 -0.734) 1.528 5.916 ( -0.844 -0.000 1.746) 1.939 5.939 ( -3.121 0.000 -0.800) 3.222 5.983 ( -0.438 -0.000 0.247) 0.503 6.020 ( 0.943 -0.000 2.260) 2.449 6.058 ( 2.182 0.000 0.079) 2.183 6.085 ( -0.628 0.000 -1.051) 1.225 6.114 ( -0.001 0.000 -1.684) 1.684 6.165 ( -0.876 -0.000 1.047) 1.365 6.180 ( -0.377 -0.000 1.329) 1.381 6.193 ( 0.886 0.000 -0.200) 0.909 6.229 ( 0.909 0.000 -1.143) 1.460 12.553 ( 0.362 -0.000 0.512) 0.627 12.564 ( 0.837 -0.000 0.218) 0.865 12.580 ( -0.576 0.000 -0.501) 0.763 12.587 ( -0.699 0.000 -0.255) 0.744 14.250 ( -0.755 -0.000 2.940) 3.035 14.479 ( 2.038 0.000 -1.756) 2.690 14.539 ( 0.023 -0.000 0.982) 0.982 14.569 ( -0.490 0.000 -0.443) 0.661 14.768 ( 0.412 0.000 -0.537) 0.677 14.894 ( -0.785 0.000 -2.751) 2.861 14.940 ( -2.298 -0.000 2.949) 3.739 15.031 ( 1.027 -0.000 0.558) 1.169 15.052 ( -1.471 -0.000 3.827) 4.100 15.179 ( -2.261 -0.000 0.275) 2.278 15.338 ( -0.723 -0.000 0.890) 1.147 15.461 ( 5.984 0.000 -2.295) 6.409 ======================= Grid point 28 (26/42) ======================= q-point: ( 0.52 -0.32 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -13.764 11.722 8.575) 20.010 0.999 ( -5.657 12.416 13.206) 18.988 1.233 ( -1.673 -4.006 10.563) 11.420 1.296 ( 0.389 1.226 7.347) 7.459 1.390 ( -8.463 -1.286 7.279) 11.236 1.504 ( -1.512 -8.880 6.516) 11.117 1.582 ( -0.043 0.530 -2.849) 2.898 1.614 ( -1.935 -0.030 -6.207) 6.502 1.724 ( -1.599 -2.517 -4.180) 5.134 1.791 ( -1.392 1.362 0.134) 1.952 1.858 ( -0.714 -0.477 -2.669) 2.804 1.924 ( -1.189 -0.780 -0.212) 1.438 1.935 ( -0.838 1.647 3.601) 4.047 1.986 ( 0.412 2.299 2.265) 3.253 2.015 ( -1.055 -2.510 3.717) 4.607 2.066 ( 0.437 -1.579 5.300) 5.547 2.114 ( -0.897 0.262 5.012) 5.098 2.153 ( 0.342 -0.953 2.555) 2.748 2.206 ( 0.738 0.775 -0.134) 1.078 2.239 ( -1.546 -3.998 3.689) 5.655 2.281 ( -2.268 -1.155 2.830) 3.807 2.301 ( -2.919 -2.273 3.830) 5.325 2.439 ( -0.228 4.784 -1.655) 5.067 2.482 ( -0.423 -4.006 1.178) 4.197 2.519 ( -2.882 3.419 -2.720) 5.234 2.620 ( 0.508 4.961 -6.011) 7.811 2.703 ( -0.474 1.658 4.218) 4.557 2.715 ( -0.623 -1.426 -3.754) 4.064 2.735 ( 1.591 2.099 -7.234) 7.699 2.861 ( 0.522 2.430 0.522) 2.539 2.909 ( 2.934 2.663 1.468) 4.226 2.936 ( 1.062 -1.424 -2.026) 2.694 3.009 ( -2.445 -0.300 0.132) 2.467 3.077 ( -3.942 1.586 0.672) 4.302 3.154 ( 0.677 1.796 -3.410) 3.913 3.234 ( -0.275 1.186 -3.517) 3.722 3.270 ( 0.341 1.767 -2.698) 3.243 3.322 ( -2.357 -1.615 -8.087) 8.577 3.421 ( -2.622 -2.181 -5.826) 6.750 3.509 ( 1.522 -1.256 -1.467) 2.459 3.574 ( 1.152 -3.829 1.843) 4.403 3.624 ( 2.626 0.631 3.240) 4.218 3.652 ( 7.851 -0.829 -0.390) 7.905 3.730 ( 6.974 -1.176 1.466) 7.223 3.790 ( -1.565 -0.423 -3.960) 4.279 3.841 ( -2.355 -0.524 -2.153) 3.234 3.848 ( 4.916 0.756 0.271) 4.981 3.887 ( 2.554 -0.648 -0.527) 2.687 3.983 ( 4.040 0.074 2.129) 4.567 4.012 ( -0.716 -0.877 -1.199) 1.649 4.054 ( 0.392 0.166 -3.060) 3.089 4.083 ( -1.881 2.579 0.603) 3.248 4.248 ( -0.450 -1.970 2.766) 3.426 4.370 ( -4.574 -3.567 -1.096) 5.903 5.121 ( -0.735 -2.031 0.515) 2.221 5.184 ( -0.661 1.535 -0.072) 1.673 5.267 ( 0.449 -0.003 -0.621) 0.766 5.284 ( 0.514 1.150 -1.146) 1.703 5.331 ( 0.141 -0.764 2.511) 2.629 5.397 ( 0.043 0.365 3.604) 3.622 5.463 ( -0.283 -0.757 0.394) 0.900 5.667 ( 0.699 0.612 -3.060) 3.198 5.867 ( -0.921 0.157 0.728) 1.185 5.915 ( 1.205 -0.312 -1.552) 1.990 5.926 ( -0.727 -0.312 1.925) 2.081 5.988 ( -1.604 1.165 0.050) 1.983 6.019 ( 0.313 -0.690 -1.543) 1.719 6.046 ( 1.303 -1.427 0.539) 2.006 6.103 ( -0.407 -0.317 2.311) 2.368 6.135 ( 1.881 0.675 0.041) 1.999 6.161 ( -0.214 1.122 0.048) 1.143 6.204 ( -0.020 -0.203 -0.227) 0.305 6.230 ( 1.494 1.022 -1.682) 2.471 6.255 ( 0.433 0.670 -0.587) 0.991 12.541 ( -0.289 0.667 0.274) 0.777 12.560 ( -0.349 0.458 -0.418) 0.711 12.571 ( -0.101 -0.779 0.198) 0.810 12.597 ( 0.169 -0.532 -0.309) 0.638 14.286 ( 1.567 -0.954 2.233) 2.890 14.497 ( -0.871 2.256 -1.057) 2.639 14.592 ( 0.983 -0.772 0.803) 1.485 14.619 ( 2.614 0.070 -0.580) 2.678 14.732 ( -1.812 0.951 3.758) 4.279 14.797 ( -1.440 2.243 1.502) 3.060 14.879 ( -0.267 -1.629 -1.820) 2.457 14.999 ( 0.213 0.529 1.443) 1.552 15.074 ( -0.800 -1.011 3.196) 3.447 15.098 ( -3.154 -3.501 0.540) 4.743 15.372 ( 1.222 -0.822 1.019) 1.791 15.662 ( 5.211 2.918 -4.784) 7.652 ======================= Grid point 30 (27/42) ======================= q-point: ( 0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -8.424 10.053 0.000) 13.116 1.063 ( -2.203 12.937 -0.000) 13.123 1.190 ( -6.172 -4.245 0.000) 7.491 1.279 ( -5.971 -7.263 -0.000) 9.402 1.479 ( -4.013 -8.457 0.000) 9.361 1.545 ( 4.889 5.347 0.000) 7.245 1.554 ( -11.599 -2.885 -0.000) 11.952 1.728 ( 2.041 1.612 0.000) 2.601 1.783 ( -5.201 3.507 0.000) 6.273 1.803 ( 2.975 -5.038 0.000) 5.850 1.841 ( -0.731 -1.278 0.000) 1.472 1.912 ( -0.455 0.661 0.000) 0.802 1.913 ( -1.712 1.306 -0.000) 2.153 2.003 ( -2.548 2.049 -0.000) 3.269 2.054 ( -5.144 -1.718 0.000) 5.423 2.070 ( -1.130 0.686 -0.000) 1.321 2.093 ( 1.049 -0.668 -0.000) 1.244 2.115 ( -3.740 -2.714 -0.000) 4.622 2.159 ( 1.748 0.931 0.000) 1.981 2.192 ( 3.013 0.455 -0.000) 3.047 2.244 ( 0.195 -1.095 0.000) 1.112 2.353 ( -3.415 -2.157 -0.000) 4.040 2.467 ( -1.488 -0.393 -0.000) 1.539 2.484 ( -1.579 -0.806 -0.000) 1.772 2.560 ( 3.471 3.254 0.000) 4.758 2.639 ( 4.621 4.657 0.000) 6.561 2.640 ( -1.312 3.677 0.000) 3.904 2.720 ( 1.576 1.787 -0.000) 2.382 2.819 ( -1.842 0.224 -0.000) 1.855 2.833 ( -0.651 -2.836 -0.000) 2.910 2.908 ( 2.773 0.227 -0.000) 2.782 2.918 ( -3.467 -3.074 -0.000) 4.634 3.056 ( 0.121 3.180 0.000) 3.183 3.125 ( 1.405 -1.581 -0.000) 2.115 3.160 ( -0.330 -0.714 0.000) 0.786 3.293 ( -2.061 5.210 0.000) 5.603 3.321 ( -2.756 1.399 0.000) 3.090 3.423 ( 6.512 0.885 0.000) 6.572 3.458 ( 2.846 -0.795 0.000) 2.955 3.464 ( 0.625 -3.517 -0.000) 3.572 3.555 ( 2.417 -1.985 0.000) 3.127 3.598 ( 0.512 -1.076 0.000) 1.192 3.628 ( 2.520 1.739 0.000) 3.062 3.638 ( -5.556 -0.895 0.000) 5.627 3.705 ( 0.205 -1.544 -0.000) 1.557 3.764 ( 5.082 -2.219 0.000) 5.545 3.881 ( 1.473 -0.007 0.000) 1.473 3.917 ( -1.681 -0.009 0.000) 1.681 3.940 ( 3.359 -0.295 -0.000) 3.372 3.977 ( -1.652 0.233 0.000) 1.668 4.085 ( 0.505 0.359 0.000) 0.619 4.124 ( -0.093 2.012 0.000) 2.015 4.225 ( -1.490 -2.220 0.000) 2.673 4.421 ( 1.453 -1.595 -0.000) 2.158 5.133 ( -1.382 -1.759 0.000) 2.237 5.200 ( -0.719 0.502 0.000) 0.876 5.264 ( 0.823 0.711 0.000) 1.088 5.280 ( 1.578 1.025 0.000) 1.882 5.293 ( 0.272 -0.281 -0.000) 0.391 5.366 ( -0.554 0.069 0.000) 0.558 5.479 ( -1.201 -0.455 0.000) 1.285 5.683 ( 1.020 0.744 -0.000) 1.263 5.900 ( -0.550 0.406 -0.000) 0.684 5.908 ( -1.264 -2.325 0.000) 2.646 5.914 ( -1.114 -0.326 0.000) 1.161 6.007 ( -0.262 0.543 0.000) 0.603 6.015 ( 1.360 0.093 0.000) 1.363 6.052 ( -0.938 -0.935 0.000) 1.324 6.092 ( 2.798 1.643 0.000) 3.245 6.095 ( -2.279 0.008 0.000) 2.279 6.163 ( -0.031 -0.170 0.000) 0.173 6.206 ( 0.400 -0.798 0.000) 0.893 6.208 ( 2.888 0.108 0.000) 2.890 6.238 ( 0.871 1.933 0.000) 2.120 12.545 ( -0.409 0.383 -0.000) 0.560 12.569 ( 0.156 0.353 -0.000) 0.386 12.572 ( -0.586 -0.019 -0.000) 0.586 12.594 ( 0.477 -0.720 -0.000) 0.864 14.229 ( 1.514 -0.277 0.000) 1.539 14.520 ( 1.039 -0.132 -0.000) 1.047 14.555 ( 2.837 0.219 0.000) 2.846 14.587 ( -2.529 -3.477 -0.000) 4.300 14.753 ( -1.449 7.227 0.000) 7.371 14.798 ( -0.962 0.218 -0.000) 0.987 14.928 ( -0.849 0.241 -0.000) 0.882 14.985 ( -0.305 -0.184 -0.000) 0.356 15.030 ( -0.521 -1.309 -0.000) 1.409 15.171 ( -4.311 -4.985 -0.000) 6.591 15.339 ( 1.093 -0.190 -0.000) 1.109 15.583 ( 7.098 3.838 0.000) 8.070 ======================= Grid point 31 (28/42) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( -0.000 17.556 0.000) 17.556 0.354 ( -0.000 19.170 0.000) 19.170 0.647 ( -0.000 34.011 0.000) 34.011 1.159 ( 0.000 -7.421 -0.000) 7.421 1.480 ( -0.000 3.871 0.000) 3.871 1.480 ( 0.000 -10.709 -0.000) 10.709 1.630 ( -0.000 1.919 0.000) 1.919 1.660 ( 0.000 -4.471 -0.000) 4.471 1.788 ( -0.000 0.983 0.000) 0.983 1.831 ( 0.000 -1.371 -0.000) 1.371 1.832 ( -0.000 1.868 0.000) 1.868 1.919 ( 0.000 -4.884 -0.000) 4.884 1.984 ( 0.000 -3.216 -0.000) 3.216 2.002 ( 0.000 -3.863 -0.000) 3.863 2.018 ( 0.000 -0.096 -0.000) 0.096 2.078 ( 0.000 -3.361 -0.000) 3.361 2.096 ( 0.000 -8.701 -0.000) 8.701 2.162 ( -0.000 0.497 0.000) 0.497 2.203 ( -0.000 0.747 0.000) 0.747 2.227 ( -0.000 3.365 0.000) 3.365 2.260 ( 0.000 -2.007 -0.000) 2.007 2.272 ( 0.000 -3.753 -0.000) 3.753 2.326 ( -0.000 2.706 0.000) 2.706 2.437 ( -0.000 5.697 0.000) 5.697 2.505 ( -0.000 6.701 0.000) 6.701 2.542 ( 0.000 -1.335 -0.000) 1.335 2.634 ( -0.000 1.569 0.000) 1.569 2.734 ( -0.000 1.977 0.000) 1.977 2.803 ( -0.000 5.382 0.000) 5.382 2.875 ( -0.000 0.728 0.000) 0.728 2.941 ( -0.000 1.516 0.000) 1.516 2.943 ( -0.000 0.467 0.000) 0.467 2.972 ( 0.000 -2.022 -0.000) 2.022 3.102 ( 0.000 -1.056 -0.000) 1.056 3.200 ( -0.000 1.016 0.000) 1.016 3.231 ( -0.000 0.217 0.000) 0.217 3.265 ( -0.000 1.137 0.000) 1.137 3.414 ( 0.000 -0.901 -0.000) 0.901 3.497 ( -0.000 1.480 0.000) 1.480 3.506 ( 0.000 -1.831 -0.000) 1.831 3.701 ( -0.000 0.146 0.000) 0.146 3.729 ( 0.000 -7.277 -0.000) 7.277 3.751 ( -0.000 0.068 0.000) 0.068 3.787 ( 0.000 -0.605 -0.000) 0.605 3.796 ( 0.000 -1.115 -0.000) 1.115 3.869 ( 0.000 -0.517 -0.000) 0.517 3.878 ( -0.000 1.549 0.000) 1.549 3.967 ( -0.000 0.613 0.000) 0.613 4.010 ( 0.000 -5.140 -0.000) 5.140 4.010 ( 0.000 -0.653 -0.000) 0.653 4.064 ( 0.000 -2.330 -0.000) 2.330 4.087 ( -0.000 0.759 0.000) 0.759 4.207 ( -0.000 2.709 0.000) 2.709 4.216 ( -0.000 0.752 0.000) 0.752 5.140 ( -0.000 1.674 0.000) 1.674 5.171 ( 0.000 -3.446 -0.000) 3.446 5.273 ( -0.000 0.334 0.000) 0.334 5.286 ( -0.000 1.897 0.000) 1.897 5.330 ( 0.000 -1.279 -0.000) 1.279 5.335 ( -0.000 0.361 0.000) 0.361 5.459 ( 0.000 -0.518 -0.000) 0.518 5.684 ( -0.000 1.351 0.000) 1.351 5.838 ( -0.000 0.044 0.000) 0.044 5.898 ( 0.000 -0.490 -0.000) 0.490 5.974 ( -0.000 1.136 0.000) 1.136 5.989 ( 0.000 -1.338 -0.000) 1.338 6.045 ( -0.000 0.324 0.000) 0.324 6.047 ( -0.000 0.078 0.000) 0.078 6.085 ( 0.000 -1.277 -0.000) 1.277 6.126 ( -0.000 1.454 0.000) 1.454 6.147 ( 0.000 -0.424 -0.000) 0.424 6.204 ( -0.000 0.149 0.000) 0.149 6.223 ( -0.000 2.426 0.000) 2.426 6.271 ( 0.000 -0.027 -0.000) 0.027 12.522 ( -0.000 0.600 0.000) 0.600 12.552 ( -0.000 0.473 0.000) 0.473 12.582 ( 0.000 -0.694 -0.000) 0.694 12.615 ( 0.000 -0.455 -0.000) 0.455 14.302 ( 0.000 -1.164 -0.000) 1.164 14.444 ( -0.000 1.679 0.000) 1.679 14.565 ( 0.000 -0.417 -0.000) 0.417 14.587 ( -0.000 4.541 0.000) 4.541 14.606 ( -0.000 2.468 0.000) 2.468 14.753 ( -0.000 0.510 0.000) 0.510 14.892 ( -0.000 0.513 0.000) 0.513 15.013 ( 0.000 -1.611 -0.000) 1.611 15.051 ( 0.000 -1.437 -0.000) 1.437 15.131 ( 0.000 -2.632 -0.000) 2.632 15.379 ( 0.000 -0.313 -0.000) 0.313 15.775 ( -0.000 0.399 0.000) 0.399 ======================= Grid point 32 (29/42) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 15.634 0.000 0.000) 15.634 0.724 ( 17.094 0.000 0.000) 17.094 1.377 ( 26.687 0.000 0.000) 26.687 1.407 ( 6.116 0.000 0.000) 6.116 1.424 ( -5.994 -0.000 -0.000) 5.994 1.504 ( 4.710 0.000 0.000) 4.710 1.609 ( -5.025 -0.000 -0.000) 5.025 1.698 ( 3.875 0.000 0.000) 3.875 1.772 ( -3.525 -0.000 -0.000) 3.525 1.818 ( -7.349 -0.000 -0.000) 7.349 1.917 ( -0.343 -0.000 -0.000) 0.343 1.954 ( 1.194 0.000 0.000) 1.194 1.993 ( 0.185 0.000 0.000) 0.185 2.013 ( 0.679 0.000 0.000) 0.679 2.022 ( 2.716 0.000 0.000) 2.716 2.042 ( 1.966 0.000 0.000) 1.966 2.110 ( -0.588 -0.000 -0.000) 0.588 2.135 ( -7.565 -0.000 -0.000) 7.565 2.149 ( -1.062 -0.000 -0.000) 1.062 2.204 ( 5.825 0.000 0.000) 5.825 2.245 ( -0.767 -0.000 -0.000) 0.767 2.291 ( -5.319 -0.000 -0.000) 5.319 2.395 ( 6.199 0.000 0.000) 6.199 2.423 ( 1.175 0.000 0.000) 1.175 2.519 ( 3.167 0.000 0.000) 3.167 2.553 ( 6.315 0.000 0.000) 6.315 2.661 ( 2.334 0.000 0.000) 2.334 2.683 ( 1.891 0.000 0.000) 1.891 2.799 ( 2.853 0.000 0.000) 2.853 2.807 ( 1.931 0.000 0.000) 1.931 2.899 ( -1.927 -0.000 -0.000) 1.927 2.974 ( -6.286 -0.000 -0.000) 6.286 3.047 ( 4.358 0.000 0.000) 4.358 3.086 ( 2.639 0.000 0.000) 2.639 3.187 ( 1.198 0.000 0.000) 1.198 3.276 ( 2.397 0.000 0.000) 2.397 3.283 ( -0.541 -0.000 -0.000) 0.541 3.405 ( -7.157 -0.000 -0.000) 7.157 3.475 ( -0.882 -0.000 -0.000) 0.882 3.531 ( -1.520 -0.000 -0.000) 1.520 3.605 ( -4.832 -0.000 -0.000) 4.832 3.629 ( 2.098 0.000 0.000) 2.098 3.632 ( -2.344 -0.000 -0.000) 2.344 3.661 ( 4.549 0.000 0.000) 4.549 3.738 ( -5.779 -0.000 -0.000) 5.779 3.809 ( -5.626 -0.000 -0.000) 5.626 3.878 ( -1.888 -0.000 -0.000) 1.888 3.921 ( 1.312 0.000 0.000) 1.312 3.968 ( 2.334 0.000 0.000) 2.334 4.037 ( -4.692 -0.000 -0.000) 4.692 4.047 ( 0.484 0.000 0.000) 0.484 4.075 ( 0.100 0.000 0.000) 0.100 4.257 ( 4.777 0.000 0.000) 4.777 4.487 ( -11.529 -0.000 -0.000) 11.529 5.170 ( 1.830 0.000 0.000) 1.830 5.186 ( -1.076 -0.000 -0.000) 1.076 5.233 ( 0.734 0.000 0.000) 0.734 5.255 ( -0.084 -0.000 -0.000) 0.084 5.299 ( -0.668 -0.000 -0.000) 0.668 5.372 ( 0.394 0.000 0.000) 0.394 5.487 ( 0.739 0.000 0.000) 0.739 5.663 ( -0.017 -0.000 -0.000) 0.017 5.913 ( -1.146 -0.000 -0.000) 1.146 5.922 ( 0.799 0.000 0.000) 0.799 5.926 ( 2.870 0.000 0.000) 2.870 6.007 ( 1.419 0.000 0.000) 1.419 6.012 ( -1.351 -0.000 -0.000) 1.351 6.018 ( -3.864 -0.000 -0.000) 3.864 6.094 ( 2.571 0.000 0.000) 2.571 6.121 ( 0.330 0.000 0.000) 0.330 6.164 ( -1.558 -0.000 -0.000) 1.558 6.184 ( 0.909 0.000 0.000) 0.909 6.206 ( -2.973 -0.000 -0.000) 2.973 6.230 ( 0.825 0.000 0.000) 0.825 12.539 ( 0.599 0.000 0.000) 0.599 12.549 ( 0.533 0.000 0.000) 0.533 12.588 ( -0.039 -0.000 -0.000) 0.039 12.607 ( -0.788 -0.000 -0.000) 0.788 14.246 ( -2.135 -0.000 -0.000) 2.135 14.512 ( -1.559 -0.000 -0.000) 1.559 14.524 ( -1.272 -0.000 -0.000) 1.272 14.569 ( 0.691 0.000 0.000) 0.691 14.793 ( 1.282 0.000 0.000) 1.282 14.871 ( 0.819 0.000 0.000) 0.819 14.920 ( 1.211 0.000 0.000) 1.211 15.017 ( -0.411 -0.000 -0.000) 0.411 15.038 ( -1.212 -0.000 -0.000) 1.212 15.219 ( -1.459 -0.000 -0.000) 1.459 15.345 ( -1.331 -0.000 -0.000) 1.331 15.382 ( 4.571 0.000 0.000) 4.571 ======================= Grid point 36 (30/42) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 0.000 0.000 -19.818) 19.818 0.863 ( 0.000 0.000 -18.838) 18.838 1.352 ( -0.000 -0.000 3.996) 3.996 1.534 ( -0.000 -0.000 7.301) 7.301 1.548 ( 0.000 0.000 -4.626) 4.626 1.661 ( -0.000 -0.000 3.250) 3.250 1.672 ( 0.000 0.000 -28.182) 28.182 1.680 ( 0.000 0.000 -5.089) 5.089 1.683 ( -0.000 -0.000 5.332) 5.332 1.684 ( -0.000 -0.000 2.912) 2.912 1.779 ( -0.000 -0.000 4.153) 4.153 1.927 ( -0.000 -0.000 3.175) 3.175 2.013 ( -0.000 -0.000 5.265) 5.265 2.020 ( -0.000 -0.000 5.683) 5.683 2.023 ( 0.000 0.000 -3.754) 3.754 2.110 ( -0.000 -0.000 2.789) 2.789 2.123 ( 0.000 0.000 -6.239) 6.239 2.201 ( 0.000 0.000 -0.329) 0.329 2.271 ( 0.000 0.000 -6.962) 6.962 2.274 ( 0.000 0.000 -3.276) 3.276 2.334 ( 0.000 0.000 -2.476) 2.476 2.369 ( 0.000 0.000 -2.335) 2.335 2.378 ( -0.000 -0.000 2.259) 2.259 2.454 ( -0.000 -0.000 6.007) 6.007 2.485 ( 0.000 0.000 -2.694) 2.694 2.511 ( 0.000 0.000 -2.582) 2.582 2.546 ( 0.000 0.000 -2.983) 2.983 2.620 ( 0.000 0.000 -8.163) 8.163 2.693 ( -0.000 -0.000 10.678) 10.678 2.831 ( -0.000 -0.000 0.861) 0.861 2.956 ( 0.000 0.000 -4.302) 4.302 2.973 ( -0.000 -0.000 2.623) 2.623 2.988 ( 0.000 0.000 -3.222) 3.222 2.997 ( -0.000 -0.000 2.161) 2.161 3.103 ( -0.000 -0.000 4.848) 4.848 3.144 ( 0.000 0.000 -2.654) 2.654 3.150 ( -0.000 -0.000 1.359) 1.359 3.221 ( 0.000 0.000 -0.200) 0.200 3.370 ( -0.000 -0.000 7.660) 7.660 3.434 ( -0.000 -0.000 5.128) 5.128 3.641 ( 0.000 0.000 -6.198) 6.198 3.683 ( 0.000 0.000 -2.243) 2.243 3.748 ( -0.000 -0.000 1.816) 1.816 3.762 ( -0.000 -0.000 2.715) 2.715 3.772 ( -0.000 -0.000 0.849) 0.849 3.853 ( -0.000 -0.000 1.845) 1.845 3.874 ( -0.000 -0.000 1.526) 1.526 3.888 ( 0.000 0.000 -0.734) 0.734 3.973 ( -0.000 -0.000 2.373) 2.373 4.041 ( -0.000 -0.000 0.227) 0.227 4.067 ( -0.000 -0.000 0.537) 0.537 4.073 ( 0.000 0.000 -2.102) 2.102 4.159 ( -0.000 -0.000 0.951) 0.951 4.463 ( -0.000 -0.000 7.386) 7.386 5.120 ( -0.000 -0.000 0.494) 0.494 5.199 ( 0.000 0.000 -0.270) 0.270 5.226 ( 0.000 0.000 -0.958) 0.958 5.268 ( 0.000 0.000 -0.241) 0.241 5.412 ( 0.000 0.000 -2.143) 2.143 5.427 ( -0.000 -0.000 2.055) 2.055 5.515 ( 0.000 0.000 -4.290) 4.290 5.601 ( -0.000 -0.000 3.421) 3.421 5.834 ( 0.000 0.000 -0.383) 0.383 5.915 ( 0.000 0.000 -0.781) 0.781 5.955 ( -0.000 -0.000 1.500) 1.500 6.007 ( -0.000 -0.000 1.447) 1.447 6.049 ( -0.000 -0.000 3.025) 3.025 6.057 ( 0.000 0.000 -4.773) 4.773 6.099 ( -0.000 -0.000 0.918) 0.918 6.150 ( 0.000 0.000 -1.738) 1.738 6.177 ( 0.000 0.000 -1.211) 1.211 6.183 ( -0.000 -0.000 1.100) 1.100 6.197 ( 0.000 0.000 -1.383) 1.383 6.237 ( -0.000 -0.000 0.985) 0.985 12.529 ( 0.000 0.000 -0.526) 0.526 12.549 ( 0.000 0.000 -0.062) 0.062 12.590 ( 0.000 0.000 -0.027) 0.027 12.594 ( -0.000 -0.000 0.994) 0.994 14.390 ( -0.000 -0.000 2.054) 2.054 14.434 ( 0.000 0.000 -5.456) 5.456 14.554 ( -0.000 -0.000 1.104) 1.104 14.582 ( 0.000 0.000 -1.398) 1.398 14.779 ( 0.000 0.000 -1.233) 1.233 14.874 ( -0.000 -0.000 0.851) 0.851 14.947 ( -0.000 -0.000 4.243) 4.243 15.041 ( -0.000 -0.000 0.897) 0.897 15.151 ( -0.000 -0.000 0.247) 0.247 15.160 ( -0.000 -0.000 3.487) 3.487 15.416 ( -0.000 -0.000 1.123) 1.123 15.484 ( 0.000 0.000 -5.010) 5.010 ======================= Grid point 41 (31/42) ======================= q-point: (-0.22 -0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -3.565 0.000 -4.788) 5.969 1.249 ( -1.216 0.000 -0.397) 1.279 1.330 ( -5.451 0.000 -10.906) 12.193 1.389 ( -4.935 -0.000 11.740) 12.735 1.436 ( -2.692 -0.000 1.276) 2.979 1.507 ( -1.623 -0.000 10.474) 10.599 1.608 ( 0.238 -0.000 3.459) 3.467 1.629 ( -1.596 -0.000 15.347) 15.429 1.694 ( 0.119 -0.000 1.312) 1.318 1.788 ( -3.435 0.000 -2.282) 4.124 1.795 ( -0.132 0.000 -2.322) 2.326 1.956 ( -1.053 -0.000 2.698) 2.896 1.958 ( 4.219 0.000 -0.952) 4.325 2.100 ( 0.135 0.000 -0.921) 0.931 2.117 ( 0.670 -0.000 1.114) 1.300 2.138 ( 0.613 0.000 -3.773) 3.823 2.167 ( -3.208 0.000 -2.264) 3.927 2.229 ( 0.258 -0.000 4.467) 4.474 2.266 ( -2.371 -0.000 7.026) 7.415 2.278 ( -2.900 -0.000 3.921) 4.878 2.303 ( -4.439 -0.000 2.800) 5.248 2.343 ( 0.802 -0.000 1.596) 1.787 2.436 ( 3.256 0.000 -8.482) 9.085 2.478 ( -3.386 -0.000 3.384) 4.787 2.493 ( -5.631 0.000 -0.875) 5.698 2.527 ( 0.382 0.000 -1.273) 1.329 2.573 ( -3.002 -0.000 0.396) 3.028 2.685 ( -3.672 0.000 -3.087) 4.797 2.824 ( -1.930 0.000 -7.063) 7.322 2.838 ( -1.542 -0.000 3.406) 3.739 2.898 ( -0.925 -0.000 0.801) 1.224 2.936 ( 1.215 -0.000 0.416) 1.285 3.000 ( -0.486 0.000 -0.140) 0.505 3.093 ( 0.553 0.000 -3.935) 3.973 3.099 ( -3.499 0.000 -5.711) 6.697 3.150 ( 5.148 0.000 -1.116) 5.268 3.206 ( -1.338 0.000 -1.882) 2.310 3.232 ( -0.748 -0.000 1.285) 1.487 3.319 ( -0.579 0.000 -1.827) 1.917 3.415 ( -2.612 0.000 -5.366) 5.968 3.595 ( 5.698 -0.000 3.024) 6.451 3.658 ( 8.177 -0.000 1.740) 8.360 3.693 ( 4.086 -0.000 1.020) 4.212 3.730 ( -1.235 -0.000 0.232) 1.256 3.732 ( 0.953 -0.000 0.094) 0.957 3.791 ( 3.751 0.000 -2.934) 4.762 3.855 ( -0.124 -0.000 0.076) 0.145 3.885 ( 2.451 -0.000 1.303) 2.775 3.977 ( -1.524 0.000 -0.907) 1.773 3.983 ( 2.586 0.000 -3.066) 4.011 4.039 ( 3.966 -0.000 2.118) 4.496 4.155 ( -0.124 -0.000 0.126) 0.176 4.168 ( -3.877 0.000 -2.163) 4.440 4.369 ( -0.994 -0.000 2.432) 2.628 5.121 ( -1.400 -0.000 1.090) 1.774 5.204 ( -0.170 -0.000 0.104) 0.199 5.245 ( 0.365 0.000 -1.081) 1.141 5.274 ( 0.579 0.000 -0.844) 1.024 5.379 ( -0.379 -0.000 2.854) 2.879 5.443 ( -0.114 0.000 -1.067) 1.073 5.500 ( 1.199 -0.000 4.944) 5.087 5.591 ( 1.115 0.000 -4.448) 4.586 5.859 ( -0.358 0.000 -0.996) 1.058 5.914 ( -0.255 -0.000 1.039) 1.069 5.957 ( -0.204 0.000 -1.478) 1.492 5.989 ( -0.687 -0.000 2.344) 2.443 6.016 ( -2.799 -0.000 1.459) 3.157 6.046 ( 2.034 -0.000 1.238) 2.381 6.135 ( 2.418 0.000 -0.811) 2.550 6.138 ( 1.215 0.000 -1.616) 2.022 6.149 ( 0.276 -0.000 0.143) 0.311 6.204 ( 1.217 0.000 -1.436) 1.882 6.212 ( -0.781 -0.000 0.873) 1.171 6.239 ( 0.014 0.000 -1.356) 1.356 12.549 ( -0.615 0.000 -0.651) 0.895 12.553 ( -0.338 0.000 -0.181) 0.384 12.570 ( 0.177 -0.000 0.813) 0.832 12.593 ( -0.011 -0.000 0.182) 0.182 14.330 ( 0.880 -0.000 2.961) 3.089 14.525 ( 2.583 0.000 -5.363) 5.952 14.536 ( -0.417 -0.000 0.681) 0.799 14.595 ( 1.150 0.000 -0.485) 1.248 14.813 ( -0.381 0.000 -1.916) 1.953 14.819 ( 0.739 -0.000 4.467) 4.528 14.885 ( -2.487 -0.000 2.576) 3.581 15.031 ( -0.571 -0.000 0.057) 0.574 15.087 ( -0.710 -0.000 4.118) 4.179 15.148 ( -1.413 -0.000 2.111) 2.540 15.372 ( 1.931 -0.000 0.353) 1.963 15.574 ( 3.124 0.000 -5.936) 6.708 ======================= Grid point 43 (32/42) ======================= q-point: (-0.23 0.43 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 6.911 -0.000 2.503) 7.350 1.199 ( -0.302 -0.000 4.501) 4.511 1.261 ( -3.225 -0.000 11.356) 11.805 1.363 ( -10.593 -0.000 5.810) 12.082 1.470 ( -7.995 -0.000 5.633) 9.780 1.486 ( -9.830 -0.000 5.931) 11.480 1.605 ( -1.824 0.000 -2.657) 3.223 1.662 ( 0.226 0.000 -3.105) 3.113 1.720 ( -1.864 0.000 -1.243) 2.240 1.822 ( 7.239 -0.000 3.157) 7.898 1.837 ( -0.949 0.000 -2.614) 2.781 1.872 ( -0.028 0.000 -4.056) 4.056 1.924 ( -2.368 0.000 -0.187) 2.375 2.053 ( 0.095 -0.000 0.834) 0.839 2.092 ( -3.106 -0.000 2.433) 3.945 2.113 ( 2.119 -0.000 2.375) 3.183 2.146 ( -4.993 -0.000 8.141) 9.550 2.155 ( -1.466 -0.000 4.523) 4.754 2.204 ( 1.075 -0.000 1.758) 2.061 2.246 ( -2.647 -0.000 5.253) 5.882 2.313 ( -3.158 -0.000 7.059) 7.733 2.381 ( 2.578 -0.000 4.240) 4.962 2.394 ( -8.559 -0.000 -0.100) 8.559 2.496 ( -0.625 0.000 -1.374) 1.510 2.566 ( 7.380 0.000 -5.208) 9.032 2.644 ( -1.500 0.000 -3.072) 3.419 2.653 ( -1.709 0.000 -2.839) 3.314 2.737 ( 1.432 0.000 -1.335) 1.958 2.760 ( -2.282 -0.000 4.112) 4.703 2.857 ( 4.859 0.000 -3.582) 6.037 2.887 ( -0.406 -0.000 3.429) 3.453 2.928 ( -1.947 -0.000 1.849) 2.685 3.090 ( -3.121 0.000 -3.034) 4.353 3.092 ( 4.826 0.000 -0.296) 4.835 3.138 ( 0.289 0.000 -0.852) 0.900 3.275 ( -1.687 0.000 -4.290) 4.610 3.300 ( -3.263 0.000 -5.145) 6.093 3.345 ( 2.092 0.000 -6.823) 7.137 3.413 ( 0.950 0.000 0.071) 0.952 3.447 ( -1.662 0.000 -2.895) 3.338 3.517 ( 4.702 -0.000 0.487) 4.727 3.578 ( -1.929 0.000 -4.028) 4.466 3.612 ( 6.392 -0.000 0.834) 6.446 3.666 ( -6.665 -0.000 -0.480) 6.682 3.715 ( 5.260 -0.000 3.225) 6.170 3.731 ( 3.544 0.000 -0.516) 3.581 3.862 ( 0.900 0.000 -0.628) 1.098 3.887 ( -1.699 0.000 -2.445) 2.978 3.924 ( 3.207 0.000 -0.142) 3.210 4.040 ( 1.122 0.000 -4.042) 4.194 4.041 ( -3.357 -0.000 2.572) 4.229 4.146 ( -1.351 0.000 -1.330) 1.895 4.193 ( 2.791 -0.000 0.665) 2.869 4.385 ( 0.765 0.000 -1.831) 1.984 5.127 ( -1.860 -0.000 1.103) 2.163 5.203 ( 0.162 0.000 -0.141) 0.215 5.258 ( 0.370 0.000 -0.917) 0.989 5.276 ( 1.442 0.000 -0.979) 1.743 5.327 ( -0.170 -0.000 2.846) 2.851 5.398 ( 0.189 -0.000 2.919) 2.925 5.469 ( -0.860 0.000 -0.635) 1.069 5.654 ( 1.110 0.000 -3.368) 3.547 5.885 ( -1.686 0.000 -0.163) 1.693 5.912 ( -0.313 -0.000 0.570) 0.650 5.927 ( 0.003 -0.000 1.395) 1.395 5.985 ( 1.144 0.000 -0.544) 1.267 6.028 ( -0.026 -0.000 0.592) 0.592 6.049 ( -2.807 -0.000 0.134) 2.811 6.103 ( 2.414 0.000 -0.598) 2.487 6.108 ( -0.624 -0.000 0.811) 1.024 6.157 ( 0.920 0.000 -0.540) 1.067 6.201 ( -0.006 -0.000 0.515) 0.515 6.206 ( 1.903 0.000 -0.461) 1.958 6.248 ( 1.126 0.000 -0.782) 1.371 12.555 ( -0.033 -0.000 0.554) 0.555 12.566 ( -0.751 0.000 -0.339) 0.824 12.576 ( -0.551 0.000 -0.546) 0.776 12.581 ( 0.825 -0.000 0.202) 0.850 14.253 ( 0.927 -0.000 2.460) 2.628 14.529 ( 2.936 0.000 -0.556) 2.988 14.552 ( -1.262 0.000 -0.409) 1.326 14.557 ( 2.160 -0.000 0.626) 2.249 14.766 ( -0.689 0.000 -0.271) 0.740 14.876 ( -0.936 0.000 -3.152) 3.288 14.893 ( -2.696 -0.000 2.305) 3.547 15.026 ( -1.232 -0.000 3.430) 3.645 15.042 ( 0.081 -0.000 0.951) 0.955 15.127 ( -3.021 -0.000 2.184) 3.728 15.341 ( 0.899 -0.000 0.254) 0.934 15.580 ( 6.456 0.000 -3.375) 7.285 ======================= Grid point 45 (33/42) ======================= q-point: ( 0.43 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -0.000 14.047 12.283) 18.660 0.944 ( -0.000 13.795 15.365) 20.649 1.221 ( -0.000 -2.963 15.942) 16.215 1.286 ( 0.000 -11.411 3.768) 12.017 1.310 ( -0.000 13.771 10.973) 17.608 1.491 ( 0.000 -8.514 8.248) 11.854 1.584 ( 0.000 -0.979 -6.763) 6.833 1.599 ( 0.000 -2.141 -9.540) 9.777 1.707 ( 0.000 -0.027 -1.783) 1.784 1.772 ( 0.000 -0.345 -0.477) 0.589 1.858 ( 0.000 -0.709 -2.941) 3.026 1.907 ( -0.000 1.008 -0.074) 1.011 1.913 ( -0.000 2.750 2.635) 3.808 1.982 ( -0.000 -0.643 3.880) 3.933 1.999 ( 0.000 -1.725 3.431) 3.840 2.084 ( 0.000 -2.147 4.587) 5.065 2.106 ( -0.000 -1.464 5.869) 6.049 2.192 ( 0.000 -2.871 3.226) 4.319 2.213 ( 0.000 -4.482 3.495) 5.684 2.215 ( 0.000 -2.286 -0.738) 2.402 2.243 ( -0.000 1.198 1.638) 2.029 2.270 ( 0.000 -4.210 6.625) 7.850 2.441 ( -0.000 6.957 -2.363) 7.347 2.483 ( -0.000 4.202 -4.004) 5.804 2.486 ( 0.000 -0.389 -0.188) 0.432 2.607 ( -0.000 4.040 -2.669) 4.842 2.691 ( -0.000 2.709 3.614) 4.517 2.701 ( 0.000 -6.047 -4.537) 7.560 2.776 ( -0.000 6.461 -13.564) 15.025 2.873 ( -0.000 1.634 -2.679) 3.138 2.935 ( -0.000 0.625 5.770) 5.804 2.960 ( 0.000 -0.554 -4.187) 4.224 2.992 ( -0.000 5.258 0.442) 5.277 3.022 ( 0.000 -1.734 2.510) 3.051 3.155 ( -0.000 1.966 -4.630) 5.030 3.238 ( 0.000 0.446 -6.410) 6.425 3.256 ( -0.000 2.088 -4.003) 4.515 3.333 ( -0.000 1.354 -2.596) 2.928 3.367 ( 0.000 -4.966 -5.955) 7.754 3.549 ( 0.000 -7.304 -1.852) 7.535 3.568 ( -0.000 0.570 4.276) 4.314 3.684 ( -0.000 0.476 -0.766) 0.902 3.745 ( 0.000 -0.058 -0.952) 0.954 3.760 ( 0.000 -0.807 -0.784) 1.125 3.771 ( 0.000 -0.714 0.401) 0.819 3.844 ( 0.000 -1.871 -1.049) 2.144 3.862 ( 0.000 -1.092 0.044) 1.093 3.972 ( -0.000 5.456 -3.006) 6.229 3.992 ( 0.000 -0.522 -1.255) 1.359 4.023 ( 0.000 -0.646 1.465) 1.601 4.032 ( 0.000 -0.431 0.387) 0.579 4.078 ( -0.000 0.729 -0.956) 1.203 4.266 ( -0.000 2.046 1.903) 2.794 4.269 ( 0.000 -8.129 2.912) 8.635 5.114 ( 0.000 -2.206 0.210) 2.216 5.177 ( -0.000 1.978 0.024) 1.978 5.271 ( 0.000 -0.249 -0.411) 0.481 5.289 ( -0.000 1.321 -1.286) 1.843 5.332 ( 0.000 -1.090 2.309) 2.553 5.397 ( -0.000 0.569 3.700) 3.744 5.461 ( 0.000 -1.222 1.285) 1.773 5.674 ( 0.000 0.767 -3.054) 3.149 5.860 ( -0.000 0.997 1.464) 1.771 5.917 ( -0.000 -0.268 1.599) 1.622 5.927 ( 0.000 -1.039 -2.032) 2.283 5.978 ( -0.000 0.871 -0.548) 1.029 6.017 ( 0.000 -0.298 -2.563) 2.581 6.066 ( 0.000 -1.772 0.990) 2.030 6.098 ( -0.000 0.260 2.950) 2.961 6.148 ( 0.000 -0.373 0.825) 0.906 6.163 ( -0.000 2.158 -0.166) 2.165 6.204 ( 0.000 -0.007 -0.104) 0.104 6.251 ( -0.000 1.826 -1.362) 2.278 6.252 ( 0.000 -0.251 -1.580) 1.599 12.539 ( -0.000 0.778 0.297) 0.833 12.557 ( -0.000 0.408 -0.585) 0.714 12.569 ( 0.000 -0.828 0.278) 0.874 12.598 ( 0.000 -0.561 -0.389) 0.683 14.303 ( 0.000 -1.140 2.073) 2.366 14.485 ( -0.000 2.523 0.076) 2.524 14.604 ( 0.000 -0.551 1.235) 1.352 14.652 ( -0.000 2.519 -3.006) 3.922 14.708 ( -0.000 -0.741 6.093) 6.138 14.782 ( -0.000 2.113 1.451) 2.563 14.878 ( 0.000 -1.919 -1.388) 2.369 15.001 ( -0.000 -0.109 1.843) 1.846 15.064 ( 0.000 -4.016 0.024) 4.016 15.068 ( -0.000 0.215 3.345) 3.352 15.384 ( 0.000 -0.841 1.230) 1.490 15.716 ( 0.000 1.714 -5.830) 6.076 ======================= Grid point 46 (34/42) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 12.969 0.000 0.000) 12.969 0.993 ( 10.876 0.000 0.000) 10.876 1.298 ( -7.515 -0.000 -0.000) 7.515 1.494 ( -8.069 -0.000 -0.000) 8.069 1.513 ( 2.881 0.000 0.000) 2.881 1.585 ( -1.988 -0.000 -0.000) 1.988 1.598 ( 4.571 0.000 0.000) 4.571 1.643 ( -8.245 -0.000 -0.000) 8.245 1.696 ( -2.039 -0.000 -0.000) 2.039 1.888 ( 11.161 0.000 0.000) 11.161 1.901 ( -3.867 -0.000 -0.000) 3.867 1.923 ( 0.171 0.000 0.000) 0.171 1.980 ( -8.104 -0.000 -0.000) 8.104 1.996 ( 1.391 0.000 0.000) 1.391 2.041 ( 1.652 0.000 0.000) 1.652 2.104 ( -0.335 -0.000 -0.000) 0.335 2.111 ( 4.772 0.000 0.000) 4.772 2.124 ( 2.915 0.000 0.000) 2.915 2.136 ( -1.367 -0.000 -0.000) 1.367 2.180 ( -4.928 -0.000 -0.000) 4.928 2.240 ( -0.328 -0.000 -0.000) 0.328 2.294 ( 2.693 0.000 0.000) 2.693 2.469 ( 5.641 0.000 0.000) 5.641 2.479 ( 2.233 0.000 0.000) 2.233 2.536 ( -2.478 -0.000 -0.000) 2.478 2.651 ( 3.700 0.000 0.000) 3.700 2.687 ( 0.693 0.000 0.000) 0.693 2.706 ( 0.882 0.000 0.000) 0.882 2.850 ( 2.818 0.000 0.000) 2.818 2.851 ( -6.191 -0.000 -0.000) 6.191 2.858 ( -2.230 -0.000 -0.000) 2.230 2.908 ( 8.694 0.000 0.000) 8.694 2.998 ( -6.914 -0.000 -0.000) 6.914 3.137 ( 1.430 0.000 0.000) 1.430 3.187 ( -2.239 -0.000 -0.000) 2.239 3.323 ( 4.820 0.000 0.000) 4.820 3.342 ( 4.195 0.000 0.000) 4.195 3.344 ( 1.942 0.000 0.000) 1.942 3.420 ( -3.598 -0.000 -0.000) 3.598 3.521 ( -1.366 -0.000 -0.000) 1.366 3.525 ( -8.686 -0.000 -0.000) 8.686 3.563 ( 1.376 0.000 0.000) 1.376 3.609 ( -1.034 -0.000 -0.000) 1.034 3.667 ( 0.097 0.000 0.000) 0.097 3.706 ( -1.063 -0.000 -0.000) 1.063 3.844 ( 2.756 0.000 0.000) 2.756 3.849 ( 0.357 0.000 0.000) 0.357 3.907 ( -7.763 -0.000 -0.000) 7.763 3.933 ( 0.034 0.000 0.000) 0.034 3.995 ( 0.258 0.000 0.000) 0.258 4.079 ( 0.314 0.000 0.000) 0.314 4.096 ( 4.628 0.000 0.000) 4.628 4.284 ( -8.916 -0.000 -0.000) 8.916 4.352 ( 4.744 0.000 0.000) 4.744 5.154 ( -2.165 -0.000 -0.000) 2.165 5.199 ( 0.988 0.000 0.000) 0.988 5.256 ( 1.746 0.000 0.000) 1.746 5.260 ( 0.456 0.000 0.000) 0.456 5.291 ( -0.233 -0.000 -0.000) 0.233 5.374 ( -0.163 -0.000 -0.000) 0.163 5.492 ( -0.367 -0.000 -0.000) 0.367 5.670 ( 0.831 0.000 0.000) 0.831 5.897 ( -0.642 -0.000 -0.000) 0.642 5.928 ( -0.401 -0.000 -0.000) 0.401 5.948 ( -3.374 -0.000 -0.000) 3.374 5.970 ( 1.798 0.000 0.000) 1.798 5.998 ( 0.185 0.000 0.000) 0.185 6.054 ( 3.211 0.000 0.000) 3.211 6.106 ( -2.369 -0.000 -0.000) 2.369 6.138 ( -0.566 -0.000 -0.000) 0.566 6.144 ( 0.234 0.000 0.000) 0.234 6.159 ( 0.676 0.000 0.000) 0.676 6.195 ( 0.304 0.000 0.000) 0.304 6.243 ( 0.633 0.000 0.000) 0.633 12.548 ( 0.315 0.000 0.000) 0.315 12.562 ( 0.837 0.000 0.000) 0.837 12.586 ( -0.316 -0.000 -0.000) 0.316 12.590 ( -0.858 -0.000 -0.000) 0.858 14.219 ( -0.548 -0.000 -0.000) 0.548 14.507 ( 1.169 0.000 0.000) 1.169 14.510 ( -0.121 -0.000 -0.000) 0.121 14.574 ( -0.283 -0.000 -0.000) 0.283 14.808 ( 0.186 0.000 0.000) 0.186 14.873 ( -0.688 -0.000 -0.000) 0.688 14.935 ( 0.320 0.000 0.000) 0.320 15.010 ( -0.321 -0.000 -0.000) 0.321 15.014 ( -1.364 -0.000 -0.000) 1.364 15.176 ( -3.085 -0.000 -0.000) 3.085 15.329 ( -0.238 -0.000 -0.000) 0.238 15.486 ( 6.476 0.000 0.000) 6.476 ======================= Grid point 47 (35/42) ======================= q-point: ( 0.42 -0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -9.391 15.045 0.000) 17.735 0.855 ( -16.989 13.450 0.000) 21.668 1.094 ( -4.061 -3.414 -0.000) 5.306 1.222 ( -1.369 8.450 0.000) 8.561 1.332 ( -9.524 -4.423 -0.000) 10.501 1.405 ( -3.121 -12.295 -0.000) 12.685 1.625 ( 3.623 3.831 0.000) 5.273 1.707 ( -2.994 3.593 0.000) 4.677 1.738 ( 0.643 0.980 0.000) 1.172 1.817 ( 0.675 -4.060 -0.000) 4.115 1.881 ( -1.416 -0.002 -0.000) 1.416 1.906 ( 0.539 -1.112 -0.000) 1.236 1.938 ( -3.278 3.179 0.000) 4.566 1.949 ( 6.510 -1.973 0.000) 6.802 1.975 ( -3.276 -2.542 -0.000) 4.146 2.023 ( -5.359 -4.129 -0.000) 6.765 2.042 ( -1.545 0.323 -0.000) 1.579 2.123 ( 2.205 -0.806 0.000) 2.348 2.162 ( -1.135 -4.524 -0.000) 4.664 2.216 ( 0.271 0.946 0.000) 0.984 2.253 ( -5.553 -3.585 -0.000) 6.610 2.253 ( -0.532 -1.625 -0.000) 1.710 2.437 ( -1.247 -1.177 -0.000) 1.715 2.493 ( 1.971 2.933 0.000) 3.534 2.562 ( -1.115 3.413 0.000) 3.591 2.612 ( -1.075 4.248 0.000) 4.381 2.700 ( -1.753 1.752 0.000) 2.478 2.778 ( -2.206 0.194 -0.000) 2.215 2.794 ( 5.668 0.968 0.000) 5.750 2.886 ( 2.371 2.699 0.000) 3.593 2.891 ( 3.570 -1.941 0.000) 4.064 2.958 ( 2.263 1.624 0.000) 2.785 3.030 ( 0.134 0.451 0.000) 0.471 3.071 ( -5.692 2.671 -0.000) 6.287 3.188 ( 2.742 0.392 0.000) 2.769 3.286 ( 0.152 5.216 0.000) 5.218 3.289 ( -0.368 1.368 0.000) 1.417 3.435 ( -3.185 -0.553 -0.000) 3.232 3.494 ( 2.362 -6.161 -0.000) 6.598 3.522 ( -4.527 -1.501 -0.000) 4.769 3.532 ( -4.343 -3.132 -0.000) 5.355 3.580 ( 7.173 0.314 0.000) 7.180 3.665 ( 5.589 -1.400 0.000) 5.762 3.702 ( 11.528 -1.504 0.000) 11.625 3.850 ( 7.053 0.704 0.000) 7.088 3.852 ( -4.709 -0.009 -0.000) 4.709 3.864 ( -3.898 -0.387 -0.000) 3.917 3.888 ( 5.518 -2.091 0.000) 5.901 3.968 ( 0.729 0.478 0.000) 0.872 4.000 ( 3.673 -0.042 0.000) 3.673 4.072 ( -4.618 0.292 -0.000) 4.627 4.095 ( 0.537 0.595 0.000) 0.801 4.204 ( -1.744 -1.260 -0.000) 2.152 4.375 ( -6.622 -2.542 -0.000) 7.093 5.116 ( -0.429 -2.350 -0.000) 2.389 5.185 ( -0.805 1.530 0.000) 1.729 5.274 ( 0.246 0.048 0.000) 0.250 5.300 ( 0.500 -0.666 -0.000) 0.832 5.305 ( 0.908 1.126 0.000) 1.446 5.353 ( -0.700 0.281 -0.000) 0.754 5.457 ( -1.034 -0.663 -0.000) 1.228 5.701 ( 0.781 1.094 0.000) 1.344 5.859 ( -1.785 -0.294 -0.000) 1.809 5.896 ( -0.713 -0.413 -0.000) 0.824 5.939 ( 2.384 -0.605 0.000) 2.459 5.997 ( -0.375 1.519 0.000) 1.565 6.038 ( 0.975 0.056 0.000) 0.976 6.048 ( 0.458 -2.146 -0.000) 2.194 6.062 ( -1.185 0.159 -0.000) 1.196 6.134 ( 1.281 0.534 0.000) 1.388 6.158 ( -0.219 1.296 0.000) 1.314 6.208 ( -0.176 -0.574 -0.000) 0.601 6.253 ( 1.774 0.044 0.000) 1.775 6.257 ( 0.923 1.935 0.000) 2.144 12.538 ( -0.295 0.696 0.000) 0.756 12.565 ( -0.160 0.385 0.000) 0.417 12.570 ( -0.168 -0.389 -0.000) 0.424 12.601 ( 0.233 -0.753 -0.000) 0.788 14.263 ( 1.751 -0.714 0.000) 1.891 14.525 ( -3.635 -0.683 -0.000) 3.698 14.543 ( 1.257 -0.289 0.000) 1.290 14.614 ( 3.165 1.527 0.000) 3.514 14.718 ( -2.066 6.505 0.000) 6.825 14.776 ( -1.193 0.401 -0.000) 1.259 14.911 ( -0.830 0.426 -0.000) 0.933 14.980 ( -0.172 -1.211 -0.000) 1.223 15.022 ( -0.279 -1.503 -0.000) 1.529 15.097 ( -3.201 -4.598 -0.000) 5.603 15.361 ( 1.069 -0.285 0.000) 1.106 15.716 ( 6.311 2.540 0.000) 6.803 ======================= Grid point 55 (36/42) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 0.000 0.000 -2.303) 2.303 1.202 ( 0.000 0.000 -12.383) 12.383 1.304 ( 0.000 0.000 -2.158) 2.158 1.339 ( -0.000 -0.000 14.705) 14.705 1.392 ( 0.000 0.000 -1.973) 1.973 1.508 ( -0.000 -0.000 11.769) 11.769 1.611 ( -0.000 -0.000 20.561) 20.561 1.621 ( -0.000 -0.000 3.169) 3.169 1.715 ( -0.000 -0.000 2.106) 2.106 1.730 ( 0.000 0.000 -3.933) 3.933 1.793 ( 0.000 0.000 -3.896) 3.896 1.936 ( -0.000 -0.000 2.796) 2.796 2.042 ( -0.000 -0.000 1.972) 1.972 2.070 ( 0.000 0.000 -1.918) 1.918 2.123 ( -0.000 -0.000 7.256) 7.256 2.124 ( 0.000 0.000 -7.678) 7.678 2.147 ( 0.000 0.000 -5.145) 5.145 2.231 ( 0.000 0.000 -2.329) 2.329 2.238 ( -0.000 -0.000 5.562) 5.562 2.249 ( -0.000 -0.000 4.716) 4.716 2.262 ( -0.000 -0.000 10.018) 10.018 2.391 ( -0.000 -0.000 11.252) 11.252 2.400 ( 0.000 0.000 -6.935) 6.935 2.451 ( 0.000 0.000 -1.993) 1.993 2.486 ( 0.000 0.000 -11.696) 11.696 2.506 ( -0.000 -0.000 1.731) 1.731 2.574 ( -0.000 -0.000 0.554) 0.554 2.610 ( 0.000 0.000 -6.450) 6.450 2.799 ( 0.000 0.000 -7.901) 7.901 2.822 ( -0.000 -0.000 2.527) 2.527 2.899 ( -0.000 -0.000 3.279) 3.279 2.969 ( 0.000 0.000 -2.863) 2.863 2.993 ( 0.000 0.000 -0.004) 0.004 3.052 ( 0.000 0.000 -4.387) 4.387 3.099 ( 0.000 0.000 -3.021) 3.021 3.181 ( 0.000 0.000 -3.261) 3.261 3.205 ( 0.000 0.000 -3.625) 3.625 3.217 ( -0.000 -0.000 6.182) 6.182 3.347 ( -0.000 -0.000 1.961) 1.961 3.371 ( 0.000 0.000 -8.476) 8.476 3.668 ( -0.000 -0.000 5.211) 5.211 3.711 ( -0.000 -0.000 1.928) 1.928 3.715 ( 0.000 0.000 -1.502) 1.502 3.754 ( -0.000 -0.000 0.663) 0.663 3.775 ( 0.000 0.000 -5.024) 5.024 3.806 ( -0.000 -0.000 2.797) 2.797 3.842 ( -0.000 -0.000 0.611) 0.611 3.920 ( 0.000 0.000 -3.246) 3.246 3.962 ( 0.000 0.000 -0.866) 0.866 4.049 ( -0.000 -0.000 1.188) 1.188 4.080 ( -0.000 -0.000 2.187) 2.187 4.082 ( 0.000 0.000 -3.812) 3.812 4.153 ( 0.000 0.000 -0.568) 0.568 4.350 ( -0.000 -0.000 3.956) 3.956 5.106 ( -0.000 -0.000 0.802) 0.802 5.202 ( -0.000 -0.000 0.024) 0.024 5.248 ( 0.000 0.000 -1.087) 1.087 5.279 ( 0.000 0.000 -0.846) 0.846 5.376 ( -0.000 -0.000 2.820) 2.820 5.442 ( 0.000 0.000 -0.710) 0.710 5.513 ( -0.000 -0.000 5.167) 5.167 5.603 ( 0.000 0.000 -4.261) 4.261 5.858 ( 0.000 0.000 -2.131) 2.131 5.915 ( -0.000 -0.000 2.208) 2.208 5.953 ( 0.000 0.000 -2.808) 2.808 5.982 ( -0.000 -0.000 3.428) 3.428 5.984 ( -0.000 -0.000 0.632) 0.632 6.071 ( -0.000 -0.000 1.442) 1.442 6.150 ( 0.000 0.000 -3.842) 3.842 6.151 ( -0.000 -0.000 2.069) 2.069 6.164 ( -0.000 -0.000 0.650) 0.650 6.198 ( 0.000 0.000 -0.576) 0.576 6.219 ( 0.000 0.000 -0.921) 0.921 6.236 ( 0.000 0.000 -1.246) 1.246 12.542 ( 0.000 0.000 -0.813) 0.813 12.550 ( 0.000 0.000 -0.017) 0.017 12.574 ( -0.000 -0.000 0.973) 0.973 12.591 ( 0.000 0.000 -0.018) 0.018 14.340 ( -0.000 -0.000 2.673) 2.673 14.531 ( -0.000 -0.000 1.112) 1.112 14.554 ( 0.000 0.000 -6.068) 6.068 14.605 ( 0.000 0.000 -0.673) 0.673 14.809 ( 0.000 0.000 -1.836) 1.836 14.836 ( -0.000 -0.000 6.541) 6.541 14.851 ( -0.000 -0.000 1.416) 1.416 15.024 ( -0.000 -0.000 0.671) 0.671 15.080 ( -0.000 -0.000 4.184) 4.184 15.133 ( -0.000 -0.000 1.835) 1.835 15.393 ( -0.000 -0.000 1.063) 1.063 15.604 ( 0.000 0.000 -6.603) 6.603 ======================= Grid point 60 (37/42) ======================= q-point: ( 0.68 -0.48 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -6.738 -0.000 7.265) 9.909 1.143 ( -8.088 -0.000 8.787) 11.943 1.236 ( -4.097 -0.000 3.206) 5.202 1.242 ( -2.605 -0.000 13.924) 14.166 1.269 ( -7.885 -0.000 12.511) 14.788 1.441 ( 4.902 -0.000 4.652) 6.758 1.584 ( -0.742 0.000 -7.964) 7.998 1.616 ( -3.080 0.000 -7.342) 7.962 1.709 ( -0.643 0.000 -3.228) 3.292 1.820 ( -1.985 0.000 -0.483) 2.043 1.867 ( -0.408 0.000 -3.803) 3.824 1.889 ( -0.309 -0.000 2.010) 2.033 1.954 ( 4.581 -0.000 1.388) 4.787 2.020 ( -3.964 -0.000 3.343) 5.185 2.044 ( 1.174 -0.000 4.430) 4.583 2.061 ( -3.755 -0.000 9.502) 10.217 2.099 ( -2.416 -0.000 5.658) 6.152 2.158 ( 1.494 -0.000 2.924) 3.284 2.165 ( -5.626 -0.000 3.479) 6.615 2.226 ( 0.753 0.000 -1.300) 1.502 2.226 ( -5.852 -0.000 7.811) 9.760 2.274 ( -2.369 -0.000 2.816) 3.680 2.444 ( 3.432 -0.000 2.593) 4.301 2.505 ( 1.468 0.000 -4.538) 4.769 2.588 ( -1.630 0.000 -3.356) 3.731 2.610 ( -2.623 0.000 -4.062) 4.835 2.668 ( -0.072 0.000 -4.492) 4.492 2.726 ( -1.138 -0.000 3.672) 3.845 2.786 ( 4.042 0.000 -8.178) 9.123 2.892 ( 1.178 -0.000 3.622) 3.808 2.904 ( -0.647 0.000 -1.239) 1.398 2.953 ( 5.037 0.000 -1.493) 5.254 3.001 ( -4.870 0.000 -1.070) 4.986 3.119 ( -0.575 -0.000 -0.002) 0.575 3.171 ( 1.496 0.000 -2.520) 2.930 3.247 ( -1.174 0.000 -5.359) 5.486 3.260 ( -0.343 0.000 -4.668) 4.681 3.316 ( -2.723 0.000 -6.817) 7.341 3.397 ( -3.501 0.000 -5.196) 6.265 3.505 ( -4.153 0.000 -1.606) 4.452 3.521 ( 5.559 -0.000 3.560) 6.601 3.630 ( 2.918 -0.000 3.423) 4.498 3.643 ( 7.280 0.000 0.020) 7.280 3.718 ( 6.794 -0.000 1.911) 7.057 3.781 ( -0.163 0.000 -3.639) 3.643 3.836 ( -3.557 0.000 -1.833) 4.002 3.861 ( -0.729 0.000 -0.443) 0.853 3.879 ( 9.941 0.000 -0.572) 9.957 3.981 ( 2.097 -0.000 2.215) 3.050 4.010 ( 0.129 0.000 -1.070) 1.077 4.056 ( 0.389 0.000 -3.574) 3.595 4.130 ( -0.742 -0.000 3.068) 3.156 4.195 ( -2.406 -0.000 0.016) 2.406 4.350 ( -4.183 -0.000 -0.239) 4.190 5.101 ( -0.890 -0.000 0.784) 1.186 5.202 ( -0.197 -0.000 0.040) 0.201 5.264 ( 0.201 0.000 -0.750) 0.776 5.295 ( 0.619 0.000 -1.136) 1.294 5.323 ( -0.173 -0.000 2.403) 2.409 5.405 ( 0.393 -0.000 3.988) 4.007 5.452 ( -0.817 -0.000 0.068) 0.820 5.673 ( 0.855 0.000 -3.399) 3.505 5.868 ( -0.117 -0.000 0.571) 0.583 5.916 ( 0.400 0.000 -1.322) 1.381 5.921 ( -0.416 -0.000 2.549) 2.582 6.000 ( -1.908 0.000 -0.153) 1.914 6.012 ( 0.789 0.000 -1.953) 2.106 6.030 ( 0.912 -0.000 0.331) 0.971 6.101 ( -0.162 -0.000 2.401) 2.407 6.139 ( 1.066 -0.000 0.195) 1.084 6.180 ( 1.088 0.000 -0.615) 1.249 6.198 ( -0.114 -0.000 0.514) 0.526 6.237 ( 1.260 0.000 -1.552) 1.999 6.265 ( 0.511 0.000 -1.053) 1.170 12.554 ( -0.437 0.000 -0.085) 0.445 12.556 ( 0.095 -0.000 0.570) 0.577 12.566 ( -0.447 0.000 -0.916) 1.020 12.591 ( 0.186 -0.000 0.079) 0.202 14.277 ( 1.377 -0.000 2.002) 2.429 14.526 ( -1.306 -0.000 0.241) 1.328 14.574 ( 1.935 -0.000 1.536) 2.470 14.619 ( 3.799 0.000 -1.587) 4.117 14.742 ( -1.762 -0.000 0.721) 1.904 14.843 ( -2.417 -0.000 2.088) 3.194 14.862 ( -0.536 0.000 -3.042) 3.089 15.008 ( -0.712 -0.000 3.313) 3.388 15.030 ( -1.264 -0.000 0.205) 1.280 15.082 ( -1.450 -0.000 4.057) 4.308 15.363 ( 1.184 -0.000 0.399) 1.249 15.686 ( 4.435 0.000 -4.576) 6.373 ======================= Grid point 63 (38/42) ======================= q-point: (-0.33 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -1.470 -0.000 -0.000) 1.470 1.148 ( 8.852 0.000 0.000) 8.852 1.151 ( -5.392 -0.000 -0.000) 5.392 1.307 ( -10.055 -0.000 -0.000) 10.055 1.372 ( -11.621 -0.000 -0.000) 11.621 1.434 ( -13.514 -0.000 -0.000) 13.514 1.641 ( 1.693 0.000 0.000) 1.693 1.671 ( 5.402 0.000 0.000) 5.402 1.771 ( 7.978 0.000 0.000) 7.978 1.833 ( -3.341 -0.000 -0.000) 3.341 1.843 ( -6.451 -0.000 -0.000) 6.451 1.918 ( -0.695 -0.000 -0.000) 0.695 1.941 ( -0.868 -0.000 -0.000) 0.868 2.038 ( -6.400 -0.000 -0.000) 6.400 2.051 ( -1.046 -0.000 -0.000) 1.046 2.073 ( 1.788 0.000 0.000) 1.788 2.088 ( -1.601 -0.000 -0.000) 1.601 2.090 ( -2.173 -0.000 -0.000) 2.173 2.150 ( -4.112 -0.000 -0.000) 4.112 2.195 ( 3.751 0.000 0.000) 3.751 2.232 ( -0.326 -0.000 -0.000) 0.326 2.332 ( 3.227 0.000 0.000) 3.227 2.385 ( -10.667 -0.000 -0.000) 10.667 2.526 ( 1.367 0.000 0.000) 1.367 2.621 ( 7.267 0.000 0.000) 7.267 2.678 ( -0.671 -0.000 -0.000) 0.671 2.682 ( -1.284 -0.000 -0.000) 1.284 2.730 ( 1.795 0.000 0.000) 1.795 2.777 ( 0.492 0.000 0.000) 0.492 2.820 ( -1.960 -0.000 -0.000) 1.960 2.905 ( -1.387 -0.000 -0.000) 1.387 2.910 ( 3.575 0.000 0.000) 3.575 3.089 ( 6.565 0.000 0.000) 6.565 3.108 ( -3.905 -0.000 -0.000) 3.905 3.153 ( -0.006 -0.000 -0.000) 0.006 3.335 ( -2.909 -0.000 -0.000) 2.909 3.375 ( 2.584 0.000 0.000) 2.584 3.400 ( -5.337 -0.000 -0.000) 5.337 3.438 ( 6.901 0.000 0.000) 6.901 3.444 ( 3.160 0.000 0.000) 3.160 3.539 ( 4.245 0.000 0.000) 4.245 3.587 ( -0.185 -0.000 -0.000) 0.185 3.628 ( -6.013 -0.000 -0.000) 6.013 3.666 ( -12.028 -0.000 -0.000) 12.028 3.673 ( 9.949 0.000 0.000) 9.949 3.737 ( 6.079 0.000 0.000) 6.079 3.881 ( 1.452 0.000 0.000) 1.452 3.917 ( -1.863 -0.000 -0.000) 1.863 3.941 ( 3.447 0.000 0.000) 3.447 3.979 ( -1.476 -0.000 -0.000) 1.476 4.088 ( 0.671 0.000 0.000) 0.671 4.167 ( -4.437 -0.000 -0.000) 4.437 4.178 ( 2.898 0.000 0.000) 2.898 4.407 ( 0.438 0.000 0.000) 0.438 5.115 ( -1.780 -0.000 -0.000) 1.780 5.207 ( 0.011 0.000 0.000) 0.011 5.269 ( 0.388 0.000 0.000) 0.388 5.290 ( 0.113 0.000 0.000) 0.113 5.290 ( 1.714 0.000 0.000) 1.714 5.367 ( -0.504 -0.000 -0.000) 0.504 5.474 ( -1.340 -0.000 -0.000) 1.340 5.691 ( 1.283 0.000 0.000) 1.283 5.885 ( -1.341 -0.000 -0.000) 1.341 5.907 ( -0.118 -0.000 -0.000) 0.118 5.910 ( -1.197 -0.000 -0.000) 1.197 5.998 ( 1.332 0.000 0.000) 1.332 6.016 ( 1.351 0.000 0.000) 1.351 6.054 ( -2.743 -0.000 -0.000) 2.743 6.095 ( -2.204 -0.000 -0.000) 2.204 6.109 ( 2.345 0.000 0.000) 2.345 6.162 ( 1.368 0.000 0.000) 1.368 6.196 ( -0.182 -0.000 -0.000) 0.182 6.209 ( 2.860 0.000 0.000) 2.860 6.257 ( 0.979 0.000 0.000) 0.979 12.549 ( -0.037 -0.000 -0.000) 0.037 12.569 ( -0.932 -0.000 -0.000) 0.932 12.579 ( 0.871 0.000 0.000) 0.871 12.584 ( -0.292 -0.000 -0.000) 0.292 14.227 ( 1.220 0.000 0.000) 1.220 14.519 ( 0.966 0.000 0.000) 0.966 14.553 ( 3.547 0.000 0.000) 3.547 14.557 ( -1.462 -0.000 -0.000) 1.462 14.800 ( -0.870 -0.000 -0.000) 0.870 14.846 ( -2.188 -0.000 -0.000) 2.188 14.931 ( -0.714 -0.000 -0.000) 0.714 14.989 ( -1.215 -0.000 -0.000) 1.215 15.005 ( -0.228 -0.000 -0.000) 0.228 15.109 ( -3.946 -0.000 -0.000) 3.946 15.337 ( 1.011 0.000 0.000) 1.011 15.617 ( 7.159 0.000 0.000) 7.159 ======================= Grid point 65 (39/42) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -0.000 16.688 0.000) 16.688 0.693 ( -0.000 17.168 0.000) 17.168 1.053 ( 0.000 -3.346 -0.000) 3.346 1.210 ( -0.000 25.918 0.000) 25.918 1.238 ( 0.000 -15.278 -0.000) 15.278 1.375 ( 0.000 -12.940 -0.000) 12.940 1.669 ( -0.000 3.516 0.000) 3.516 1.671 ( -0.000 2.167 0.000) 2.167 1.768 ( 0.000 -0.290 -0.000) 0.290 1.815 ( 0.000 -0.519 -0.000) 0.519 1.856 ( 0.000 -1.426 -0.000) 1.426 1.905 ( -0.000 3.270 0.000) 3.270 1.917 ( 0.000 -3.027 -0.000) 3.027 1.943 ( 0.000 -1.633 -0.000) 1.633 1.963 ( 0.000 -4.913 -0.000) 4.913 2.019 ( -0.000 0.148 0.000) 0.148 2.022 ( 0.000 -2.725 -0.000) 2.725 2.144 ( 0.000 -8.027 -0.000) 8.027 2.168 ( -0.000 0.163 0.000) 0.163 2.193 ( 0.000 -8.067 -0.000) 8.067 2.220 ( -0.000 0.984 0.000) 0.984 2.222 ( 0.000 -1.797 -0.000) 1.797 2.428 ( -0.000 5.231 0.000) 5.231 2.524 ( -0.000 4.283 0.000) 4.283 2.542 ( -0.000 2.382 0.000) 2.382 2.605 ( -0.000 3.832 0.000) 3.832 2.673 ( -0.000 2.298 0.000) 2.298 2.754 ( -0.000 0.153 0.000) 0.153 2.834 ( 0.000 -6.782 -0.000) 6.782 2.931 ( 0.000 -0.297 -0.000) 0.297 2.932 ( -0.000 5.935 0.000) 5.935 2.981 ( -0.000 2.402 0.000) 2.402 2.987 ( -0.000 5.964 0.000) 5.964 3.064 ( 0.000 -2.668 -0.000) 2.668 3.225 ( -0.000 1.504 0.000) 1.504 3.285 ( -0.000 4.633 0.000) 4.633 3.295 ( -0.000 1.963 0.000) 1.963 3.391 ( 0.000 -1.464 -0.000) 1.464 3.463 ( 0.000 -2.565 -0.000) 2.565 3.500 ( 0.000 -1.290 -0.000) 1.290 3.549 ( 0.000 -11.721 -0.000) 11.721 3.703 ( -0.000 0.060 0.000) 0.060 3.753 ( -0.000 0.210 0.000) 0.210 3.775 ( 0.000 -1.092 -0.000) 1.092 3.776 ( 0.000 -0.498 -0.000) 0.498 3.850 ( 0.000 -3.033 -0.000) 3.033 3.860 ( 0.000 -0.415 -0.000) 0.415 3.978 ( -0.000 0.522 0.000) 0.522 4.001 ( 0.000 0.604 0.000) 0.604 4.001 ( -0.000 2.605 0.000) 2.605 4.035 ( 0.000 -1.147 -0.000) 1.147 4.101 ( -0.000 0.645 0.000) 0.645 4.200 ( 0.000 -2.279 -0.000) 2.279 4.244 ( -0.000 1.282 0.000) 1.282 5.113 ( 0.000 -2.568 -0.000) 2.568 5.176 ( -0.000 1.945 0.000) 1.945 5.275 ( 0.000 -0.168 -0.000) 0.168 5.307 ( 0.000 -1.064 -0.000) 1.064 5.313 ( -0.000 0.983 0.000) 0.983 5.345 ( -0.000 0.626 0.000) 0.626 5.446 ( 0.000 -0.746 -0.000) 0.746 5.709 ( -0.000 1.185 0.000) 1.185 5.842 ( -0.000 0.344 0.000) 0.344 5.889 ( 0.000 -0.420 -0.000) 0.420 5.966 ( 0.000 -0.965 -0.000) 0.965 5.997 ( -0.000 1.112 0.000) 1.112 6.048 ( -0.000 0.009 0.000) 0.009 6.051 ( -0.000 0.249 0.000) 0.249 6.056 ( 0.000 -1.608 -0.000) 1.608 6.140 ( 0.000 -0.339 -0.000) 0.339 6.159 ( -0.000 1.989 0.000) 1.989 6.204 ( 0.000 -0.264 -0.000) 0.264 6.266 ( -0.000 1.912 0.000) 1.912 6.270 ( -0.000 0.010 0.000) 0.010 12.535 ( -0.000 0.822 0.000) 0.822 12.564 ( -0.000 0.784 0.000) 0.784 12.567 ( 0.000 -0.923 -0.000) 0.923 12.603 ( 0.000 -0.765 -0.000) 0.765 14.282 ( 0.000 -0.919 -0.000) 0.919 14.483 ( -0.000 2.104 0.000) 2.104 14.557 ( 0.000 -0.392 -0.000) 0.392 14.655 ( -0.000 2.470 0.000) 2.470 14.688 ( -0.000 5.738 0.000) 5.738 14.763 ( -0.000 0.510 0.000) 0.510 14.902 ( -0.000 0.488 0.000) 0.488 14.979 ( 0.000 -1.710 -0.000) 1.710 15.020 ( 0.000 -1.667 -0.000) 1.667 15.065 ( 0.000 -4.179 -0.000) 4.179 15.372 ( 0.000 -0.305 -0.000) 0.305 15.783 ( -0.000 0.383 0.000) 0.383 ======================= Grid point 75 (40/42) ======================= q-point: ( 0.60 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -0.000 -0.000 6.455) 6.455 1.058 ( -0.000 -0.000 11.544) 11.544 1.157 ( -0.000 -0.000 21.986) 21.986 1.188 ( -0.000 -0.000 5.370) 5.370 1.257 ( -0.000 -0.000 11.108) 11.108 1.511 ( 0.000 0.000 -0.608) 0.608 1.576 ( 0.000 0.000 -9.911) 9.911 1.583 ( 0.000 0.000 -8.177) 8.177 1.708 ( 0.000 0.000 -2.076) 2.076 1.777 ( 0.000 0.000 -0.729) 0.729 1.861 ( 0.000 0.000 -3.284) 3.284 1.899 ( -0.000 -0.000 0.956) 0.956 1.976 ( -0.000 -0.000 4.714) 4.714 1.991 ( -0.000 -0.000 2.861) 2.861 2.023 ( -0.000 -0.000 10.734) 10.734 2.043 ( -0.000 -0.000 2.326) 2.326 2.086 ( -0.000 -0.000 3.778) 3.778 2.099 ( -0.000 -0.000 7.419) 7.419 2.180 ( -0.000 -0.000 9.891) 9.891 2.203 ( 0.000 0.000 -0.208) 0.208 2.205 ( -0.000 -0.000 1.772) 1.772 2.256 ( -0.000 -0.000 1.073) 1.073 2.482 ( -0.000 -0.000 0.628) 0.628 2.529 ( 0.000 0.000 -3.640) 3.640 2.574 ( 0.000 0.000 -5.595) 5.595 2.575 ( 0.000 0.000 -3.840) 3.840 2.647 ( 0.000 0.000 -2.682) 2.682 2.713 ( -0.000 -0.000 4.271) 4.271 2.833 ( 0.000 0.000 -14.262) 14.262 2.900 ( 0.000 0.000 -3.041) 3.041 2.918 ( -0.000 -0.000 7.568) 7.568 2.944 ( 0.000 0.000 -4.221) 4.221 3.015 ( -0.000 -0.000 0.604) 0.604 3.102 ( 0.000 0.000 -0.790) 0.790 3.177 ( 0.000 0.000 -4.674) 4.674 3.236 ( 0.000 0.000 -8.173) 8.173 3.274 ( 0.000 0.000 -5.927) 5.927 3.286 ( 0.000 0.000 -3.412) 3.412 3.356 ( 0.000 0.000 -0.498) 0.498 3.465 ( 0.000 0.000 -0.788) 0.788 3.570 ( -0.000 -0.000 5.087) 5.087 3.689 ( 0.000 0.000 -0.362) 0.362 3.741 ( 0.000 0.000 -1.284) 1.284 3.754 ( 0.000 0.000 -0.532) 0.532 3.763 ( -0.000 -0.000 0.509) 0.509 3.822 ( 0.000 0.000 -0.325) 0.325 3.849 ( 0.000 0.000 -0.647) 0.647 3.991 ( 0.000 0.000 -1.643) 1.643 4.017 ( -0.000 -0.000 3.110) 3.110 4.027 ( -0.000 -0.000 0.849) 0.849 4.028 ( 0.000 0.000 -6.044) 6.044 4.126 ( -0.000 -0.000 4.081) 4.081 4.153 ( 0.000 0.000 -2.200) 2.200 4.286 ( -0.000 -0.000 2.586) 2.586 5.093 ( -0.000 -0.000 0.467) 0.467 5.199 ( -0.000 -0.000 0.148) 0.148 5.266 ( 0.000 0.000 -0.551) 0.551 5.300 ( 0.000 0.000 -1.201) 1.201 5.321 ( -0.000 -0.000 2.247) 2.247 5.409 ( -0.000 -0.000 4.508) 4.508 5.443 ( -0.000 -0.000 0.346) 0.346 5.682 ( 0.000 0.000 -3.306) 3.306 5.871 ( -0.000 -0.000 1.995) 1.995 5.916 ( 0.000 0.000 -3.209) 3.209 5.917 ( -0.000 -0.000 2.801) 2.801 5.986 ( 0.000 0.000 -0.813) 0.813 6.015 ( 0.000 0.000 -2.798) 2.798 6.047 ( -0.000 -0.000 0.796) 0.796 6.100 ( -0.000 -0.000 2.893) 2.893 6.144 ( -0.000 -0.000 0.802) 0.802 6.190 ( 0.000 0.000 -0.314) 0.314 6.199 ( -0.000 -0.000 0.422) 0.422 6.249 ( 0.000 0.000 -1.853) 1.853 6.269 ( 0.000 0.000 -1.468) 1.468 12.550 ( -0.000 -0.000 0.004) 0.004 12.557 ( -0.000 -0.000 0.620) 0.620 12.562 ( 0.000 0.000 -1.070) 1.070 12.591 ( 0.000 0.000 -0.055) 0.055 14.292 ( -0.000 -0.000 1.837) 1.837 14.512 ( -0.000 -0.000 0.694) 0.694 14.595 ( -0.000 -0.000 2.167) 2.167 14.670 ( 0.000 0.000 -5.228) 5.228 14.713 ( -0.000 -0.000 4.150) 4.150 14.817 ( -0.000 -0.000 2.012) 2.012 14.857 ( 0.000 0.000 -2.928) 2.928 15.001 ( -0.000 -0.000 3.274) 3.274 15.014 ( -0.000 -0.000 0.316) 0.316 15.070 ( -0.000 -0.000 4.212) 4.212 15.376 ( -0.000 -0.000 0.611) 0.611 15.730 ( 0.000 0.000 -5.145) 5.145 ======================= Grid point 81 (41/42) ======================= q-point: (-0.42 0.42 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -7.366 -0.000 -0.000) 7.366 1.044 ( -10.709 -0.000 -0.000) 10.709 1.133 ( -16.105 -0.000 -0.000) 16.105 1.137 ( -0.298 -0.000 -0.000) 0.298 1.181 ( -7.899 -0.000 -0.000) 7.899 1.375 ( 9.203 0.000 0.000) 9.203 1.677 ( 1.665 0.000 0.000) 1.665 1.739 ( -2.583 -0.000 -0.000) 2.583 1.769 ( 2.907 0.000 0.000) 2.907 1.784 ( -1.567 -0.000 -0.000) 1.567 1.902 ( -0.867 -0.000 -0.000) 0.867 1.920 ( -1.118 -0.000 -0.000) 1.118 1.923 ( 7.007 0.000 0.000) 7.007 1.931 ( -5.036 -0.000 -0.000) 5.036 1.991 ( -3.022 -0.000 -0.000) 3.022 2.028 ( -6.895 -0.000 -0.000) 6.895 2.046 ( -2.521 -0.000 -0.000) 2.521 2.048 ( -2.346 -0.000 -0.000) 2.346 2.113 ( 2.791 0.000 0.000) 2.791 2.168 ( -10.995 -0.000 -0.000) 10.995 2.230 ( 0.028 0.000 0.000) 0.028 2.234 ( 0.003 0.000 0.000) 0.003 2.414 ( 4.486 0.000 0.000) 4.486 2.554 ( 1.443 0.000 0.000) 1.443 2.647 ( -2.047 -0.000 -0.000) 2.047 2.652 ( -1.359 -0.000 -0.000) 1.359 2.671 ( 1.250 0.000 0.000) 1.250 2.747 ( -0.815 -0.000 -0.000) 0.815 2.778 ( -2.314 -0.000 -0.000) 2.314 2.907 ( 8.392 0.000 0.000) 8.392 2.915 ( 1.535 0.000 0.000) 1.535 2.975 ( 3.048 0.000 0.000) 3.048 3.036 ( -2.498 -0.000 -0.000) 2.498 3.120 ( -0.932 -0.000 -0.000) 0.932 3.192 ( 3.564 0.000 0.000) 3.564 3.304 ( -0.094 -0.000 -0.000) 0.094 3.332 ( -1.097 -0.000 -0.000) 1.097 3.429 ( -3.629 -0.000 -0.000) 3.629 3.449 ( 2.988 0.000 0.000) 2.988 3.466 ( -7.984 -0.000 -0.000) 7.984 3.505 ( -5.782 -0.000 -0.000) 5.782 3.584 ( 7.466 0.000 0.000) 7.466 3.651 ( 5.903 0.000 0.000) 5.903 3.685 ( 10.610 0.000 0.000) 10.610 3.844 ( 3.125 0.000 0.000) 3.125 3.852 ( -4.556 -0.000 -0.000) 4.556 3.860 ( -4.168 -0.000 -0.000) 4.168 3.886 ( 11.410 0.000 0.000) 11.410 3.973 ( 0.783 0.000 0.000) 0.783 4.000 ( 3.063 0.000 0.000) 3.063 4.080 ( -4.918 -0.000 -0.000) 4.918 4.101 ( 0.590 0.000 0.000) 0.590 4.184 ( -1.959 -0.000 -0.000) 1.959 4.356 ( -5.628 -0.000 -0.000) 5.628 5.092 ( -0.590 -0.000 -0.000) 0.590 5.202 ( -0.388 -0.000 -0.000) 0.388 5.272 ( -0.024 -0.000 -0.000) 0.024 5.294 ( 0.249 0.000 0.000) 0.249 5.315 ( 0.817 0.000 0.000) 0.817 5.358 ( -0.481 -0.000 -0.000) 0.481 5.449 ( -1.129 -0.000 -0.000) 1.129 5.712 ( 0.871 0.000 0.000) 0.871 5.857 ( -1.137 -0.000 -0.000) 1.137 5.892 ( -0.714 -0.000 -0.000) 0.714 5.934 ( 2.129 0.000 0.000) 2.129 6.015 ( -1.205 -0.000 -0.000) 1.205 6.023 ( 1.320 0.000 0.000) 1.320 6.039 ( 0.944 0.000 0.000) 0.944 6.064 ( -1.119 -0.000 -0.000) 1.119 6.136 ( 0.500 0.000 0.000) 0.500 6.184 ( 0.762 0.000 0.000) 0.762 6.191 ( -0.131 -0.000 -0.000) 0.131 6.254 ( 1.742 0.000 0.000) 1.742 6.276 ( 0.862 0.000 0.000) 0.862 12.550 ( 0.073 0.000 0.000) 0.073 12.555 ( -0.531 -0.000 -0.000) 0.531 12.578 ( -0.265 -0.000 -0.000) 0.265 12.590 ( 0.300 0.000 0.000) 0.300 14.256 ( 1.564 0.000 0.000) 1.564 14.524 ( -1.765 -0.000 -0.000) 1.765 14.541 ( 1.172 0.000 0.000) 1.172 14.628 ( 4.064 0.000 0.000) 4.064 14.780 ( -1.103 -0.000 -0.000) 1.103 14.796 ( -2.985 -0.000 -0.000) 2.985 14.915 ( -0.760 -0.000 -0.000) 0.760 14.971 ( -0.689 -0.000 -0.000) 0.689 15.002 ( -0.095 -0.000 -0.000) 0.095 15.041 ( -2.920 -0.000 -0.000) 2.920 15.359 ( 1.043 0.000 0.000) 1.043 15.736 ( 5.053 0.000 0.000) 5.053 ======================= Grid point 97 (42/42) ======================= q-point: ( 0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 0.000 0.000 -0.000) 0.000 0.930 ( -0.000 0.000 0.000) 0.000 0.955 ( -0.000 0.000 -0.000) 0.000 1.103 ( 0.000 0.000 -0.000) 0.000 1.132 ( -0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 -0.000) 0.000 1.693 ( -0.000 0.000 -0.000) 0.000 1.706 ( 0.000 0.000 -0.000) 0.000 1.778 ( 0.000 0.000 -0.000) 0.000 1.810 ( -0.000 0.000 -0.000) 0.000 1.862 ( -0.000 0.000 -0.000) 0.000 1.891 ( 0.000 0.000 -0.000) 0.000 1.908 ( 0.000 0.000 -0.000) 0.000 1.960 ( -0.000 0.000 -0.000) 0.000 1.962 ( 0.000 0.000 -0.000) 0.000 1.991 ( 0.000 0.000 -0.000) 0.000 2.019 ( 0.000 0.000 -0.000) 0.000 2.021 ( 0.000 0.000 -0.000) 0.000 2.047 ( -0.000 0.000 -0.000) 0.000 2.169 ( 0.000 0.000 -0.000) 0.000 2.206 ( -0.000 0.000 -0.000) 0.000 2.231 ( 0.000 0.000 -0.000) 0.000 2.465 ( 0.000 0.000 -0.000) 0.000 2.571 ( 0.000 0.000 -0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.640 ( -0.000 0.000 -0.000) 0.000 2.697 ( -0.000 0.000 -0.000) 0.000 2.715 ( 0.000 0.000 -0.000) 0.000 2.752 ( -0.000 0.000 -0.000) 0.000 2.934 ( 0.000 0.000 -0.000) 0.000 2.973 ( -0.000 0.000 -0.000) 0.000 3.007 ( 0.000 0.000 -0.000) 0.000 3.033 ( 0.000 0.000 -0.000) 0.000 3.107 ( 0.000 0.000 -0.000) 0.000 3.242 ( -0.000 0.000 -0.000) 0.000 3.320 ( 0.000 0.000 -0.000) 0.000 3.344 ( -0.000 0.000 -0.000) 0.000 3.374 ( -0.000 0.000 -0.000) 0.000 3.391 ( 0.000 0.000 -0.000) 0.000 3.433 ( 0.000 0.000 -0.000) 0.000 3.474 ( 0.000 0.000 -0.000) 0.000 3.704 ( 0.000 0.000 -0.000) 0.000 3.759 ( 0.000 0.000 -0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 -0.000) 0.000 3.820 ( -0.000 0.000 -0.000) 0.000 3.856 ( -0.000 0.000 -0.000) 0.000 3.983 ( -0.000 0.000 -0.000) 0.000 4.011 ( -0.000 0.000 -0.000) 0.000 4.017 ( 0.000 0.000 -0.000) 0.000 4.048 ( -0.000 0.000 -0.000) 0.000 4.107 ( -0.000 0.000 -0.000) 0.000 4.164 ( 0.000 0.000 -0.000) 0.000 4.255 ( 0.000 0.000 -0.000) 0.000 5.088 ( 0.000 0.000 -0.000) 0.000 5.198 ( -0.000 0.000 -0.000) 0.000 5.271 ( 0.000 0.000 -0.000) 0.000 5.296 ( 0.000 0.000 -0.000) 0.000 5.322 ( -0.000 0.000 -0.000) 0.000 5.352 ( 0.000 0.000 -0.000) 0.000 5.438 ( 0.000 0.000 -0.000) 0.000 5.721 ( 0.000 0.000 -0.000) 0.000 5.846 ( 0.000 0.000 -0.000) 0.000 5.885 ( 0.000 0.000 -0.000) 0.000 5.957 ( 0.000 0.000 -0.000) 0.000 6.008 ( -0.000 0.000 -0.000) 0.000 6.039 ( 0.000 0.000 -0.000) 0.000 6.048 ( 0.000 0.000 -0.000) 0.000 6.053 ( 0.000 0.000 -0.000) 0.000 6.137 ( -0.000 0.000 -0.000) 0.000 6.190 ( -0.000 0.000 -0.000) 0.000 6.191 ( 0.000 0.000 0.000) 0.000 6.271 ( 0.000 0.000 -0.000) 0.000 6.285 ( 0.000 0.000 -0.000) 0.000 12.550 ( -0.000 0.000 -0.000) 0.000 12.551 ( -0.000 0.000 0.000) 0.000 12.575 ( -0.000 0.000 -0.000) 0.000 12.592 ( -0.000 0.000 -0.000) 0.000 14.273 ( 0.000 0.000 -0.000) 0.000 14.505 ( -0.000 0.000 -0.000) 0.000 14.553 ( -0.000 0.000 -0.000) 0.000 14.680 ( 0.000 0.000 -0.000) 0.000 14.754 ( 0.000 0.000 -0.000) 0.000 14.768 ( -0.000 0.000 -0.000) 0.000 14.907 ( -0.000 0.000 -0.000) 0.000 14.964 ( -0.000 0.000 -0.000) 0.000 15.002 ( -0.000 0.000 -0.000) 0.000 15.011 ( -0.000 0.000 -0.000) 0.000 15.369 ( -0.000 0.000 -0.000) 0.000 15.787 ( -0.000 0.000 -0.000) 0.000 =================== 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 3/16200 10.0 63.475 54.923 87.063 -0.000 -0.000 -0.000 3/16200 20.0 8.835 6.019 13.543 -0.000 -0.000 -0.000 3/16200 30.0 3.622 2.403 5.604 -0.000 -0.000 -0.000 3/16200 40.0 2.172 1.445 3.376 -0.000 -0.000 -0.000 3/16200 50.0 1.549 1.033 2.410 -0.000 -0.000 -0.000 3/16200 60.0 1.210 0.807 1.881 -0.000 -0.000 -0.000 3/16200 70.0 0.998 0.665 1.548 -0.000 -0.000 -0.000 3/16200 80.0 0.852 0.568 1.319 -0.000 -0.000 -0.000 3/16200 90.0 0.745 0.497 1.152 -0.000 -0.000 -0.000 3/16200 100.0 0.664 0.443 1.025 -0.000 -0.000 -0.000 3/16200 110.0 0.600 0.400 0.924 -0.000 -0.000 -0.000 3/16200 120.0 0.548 0.366 0.843 -0.000 -0.000 -0.000 3/16200 130.0 0.505 0.339 0.776 -0.000 -0.000 -0.000 3/16200 140.0 0.469 0.316 0.720 -0.000 -0.000 -0.000 3/16200 150.0 0.438 0.296 0.672 -0.000 -0.000 -0.000 3/16200 160.0 0.412 0.279 0.631 -0.000 -0.000 -0.000 3/16200 170.0 0.389 0.265 0.595 -0.000 -0.000 -0.000 3/16200 180.0 0.369 0.252 0.563 -0.000 -0.000 -0.000 3/16200 190.0 0.350 0.240 0.535 -0.000 -0.000 -0.000 3/16200 200.0 0.334 0.230 0.509 -0.000 -0.000 -0.000 3/16200 210.0 0.320 0.221 0.487 -0.000 -0.000 -0.000 3/16200 220.0 0.306 0.213 0.466 -0.000 -0.000 -0.000 3/16200 230.0 0.294 0.205 0.447 -0.000 -0.000 -0.000 3/16200 240.0 0.283 0.198 0.429 -0.000 -0.000 -0.000 3/16200 250.0 0.273 0.191 0.413 -0.000 -0.000 -0.000 3/16200 260.0 0.263 0.185 0.399 -0.000 -0.000 -0.000 3/16200 270.0 0.254 0.180 0.385 -0.000 -0.000 -0.000 3/16200 280.0 0.246 0.174 0.372 -0.000 -0.000 -0.000 3/16200 290.0 0.238 0.169 0.360 -0.000 -0.000 -0.000 3/16200 300.0 0.231 0.164 0.349 -0.000 -0.000 -0.000 3/16200 310.0 0.224 0.160 0.338 -0.000 -0.000 -0.000 3/16200 320.0 0.218 0.156 0.329 -0.000 -0.000 -0.000 3/16200 330.0 0.212 0.152 0.319 -0.000 -0.000 -0.000 3/16200 340.0 0.206 0.148 0.311 -0.000 -0.000 -0.000 3/16200 350.0 0.201 0.144 0.302 -0.000 -0.000 -0.000 3/16200 360.0 0.196 0.141 0.294 -0.000 -0.000 -0.000 3/16200 370.0 0.191 0.138 0.287 -0.000 -0.000 -0.000 3/16200 380.0 0.186 0.135 0.280 -0.000 -0.000 -0.000 3/16200 390.0 0.182 0.132 0.273 -0.000 -0.000 -0.000 3/16200 400.0 0.177 0.129 0.267 -0.000 -0.000 -0.000 3/16200 410.0 0.173 0.126 0.261 -0.000 -0.000 -0.000 3/16200 420.0 0.170 0.123 0.255 -0.000 -0.000 -0.000 3/16200 430.0 0.166 0.121 0.249 -0.000 -0.000 -0.000 3/16200 440.0 0.162 0.119 0.244 -0.000 -0.000 -0.000 3/16200 450.0 0.159 0.116 0.239 -0.000 -0.000 -0.000 3/16200 460.0 0.156 0.114 0.234 -0.000 -0.000 -0.000 3/16200 470.0 0.153 0.112 0.229 -0.000 -0.000 -0.000 3/16200 480.0 0.150 0.110 0.224 -0.000 -0.000 -0.000 3/16200 490.0 0.147 0.108 0.220 -0.000 -0.000 -0.000 3/16200 500.0 0.144 0.106 0.216 -0.000 -0.000 -0.000 3/16200 510.0 0.141 0.104 0.212 -0.000 -0.000 -0.000 3/16200 520.0 0.139 0.102 0.208 -0.000 -0.000 -0.000 3/16200 530.0 0.136 0.100 0.204 -0.000 -0.000 -0.000 3/16200 540.0 0.134 0.099 0.201 -0.000 -0.000 -0.000 3/16200 550.0 0.132 0.097 0.197 -0.000 -0.000 -0.000 3/16200 560.0 0.129 0.096 0.194 -0.000 -0.000 -0.000 3/16200 570.0 0.127 0.094 0.190 -0.000 -0.000 -0.000 3/16200 580.0 0.125 0.093 0.187 -0.000 -0.000 -0.000 3/16200 590.0 0.123 0.091 0.184 -0.000 -0.000 -0.000 3/16200 600.0 0.121 0.090 0.181 -0.000 -0.000 -0.000 3/16200 610.0 0.119 0.088 0.178 -0.000 -0.000 -0.000 3/16200 620.0 0.117 0.087 0.176 -0.000 -0.000 -0.000 3/16200 630.0 0.116 0.086 0.173 -0.000 -0.000 -0.000 3/16200 640.0 0.114 0.085 0.170 -0.000 -0.000 -0.000 3/16200 650.0 0.112 0.083 0.168 -0.000 -0.000 -0.000 3/16200 660.0 0.111 0.082 0.165 -0.000 -0.000 -0.000 3/16200 670.0 0.109 0.081 0.163 -0.000 -0.000 -0.000 3/16200 680.0 0.108 0.080 0.161 -0.000 -0.000 -0.000 3/16200 690.0 0.106 0.079 0.158 -0.000 -0.000 -0.000 3/16200 700.0 0.105 0.078 0.156 -0.000 -0.000 -0.000 3/16200 710.0 0.103 0.077 0.154 -0.000 -0.000 -0.000 3/16200 720.0 0.102 0.076 0.152 -0.000 -0.000 -0.000 3/16200 730.0 0.100 0.075 0.150 -0.000 -0.000 -0.000 3/16200 740.0 0.099 0.074 0.148 -0.000 -0.000 -0.000 3/16200 750.0 0.098 0.073 0.146 -0.000 -0.000 -0.000 3/16200 760.0 0.097 0.072 0.144 -0.000 -0.000 -0.000 3/16200 770.0 0.095 0.071 0.142 -0.000 -0.000 -0.000 3/16200 780.0 0.094 0.070 0.141 -0.000 -0.000 -0.000 3/16200 790.0 0.093 0.070 0.139 -0.000 -0.000 -0.000 3/16200 800.0 0.092 0.069 0.137 -0.000 -0.000 -0.000 3/16200 810.0 0.091 0.068 0.136 -0.000 -0.000 -0.000 3/16200 820.0 0.090 0.067 0.134 -0.000 -0.000 -0.000 3/16200 830.0 0.089 0.066 0.132 -0.000 -0.000 -0.000 3/16200 840.0 0.088 0.066 0.131 -0.000 -0.000 -0.000 3/16200 850.0 0.087 0.065 0.129 -0.000 -0.000 -0.000 3/16200 860.0 0.086 0.064 0.128 -0.000 -0.000 -0.000 3/16200 870.0 0.085 0.063 0.127 -0.000 -0.000 -0.000 3/16200 880.0 0.084 0.063 0.125 -0.000 -0.000 -0.000 3/16200 890.0 0.083 0.062 0.124 -0.000 -0.000 -0.000 3/16200 900.0 0.082 0.061 0.122 -0.000 -0.000 -0.000 3/16200 910.0 0.081 0.061 0.121 -0.000 -0.000 -0.000 3/16200 920.0 0.080 0.060 0.120 -0.000 -0.000 -0.000 3/16200 930.0 0.079 0.060 0.119 -0.000 -0.000 -0.000 3/16200 940.0 0.079 0.059 0.117 -0.000 -0.000 -0.000 3/16200 950.0 0.078 0.058 0.116 -0.000 -0.000 -0.000 3/16200 960.0 0.077 0.058 0.115 -0.000 -0.000 -0.000 3/16200 970.0 0.076 0.057 0.114 -0.000 -0.000 -0.000 3/16200 980.0 0.076 0.057 0.113 -0.000 -0.000 -0.000 3/16200 990.0 0.075 0.056 0.112 -0.000 -0.000 -0.000 3/16200 1000.0 0.074 0.056 0.110 -0.000 -0.000 -0.000 3/16200 Thermal conductivity related properties were written into "kappa-m1360.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:59:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|