# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/32b8e21b-037a-485d-a846-8d087c25ad70/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for KPt2Se3 / R-3m (166) / materials id 14796](https://mdr.nims.go.jp/datasets/8b0b5092-7c06-49de-b8ef-10c7c1c6c3e2) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 00:56:04]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)Number of symmetry operations in supercell: 144------------------------------ primitive cell ------------------------------Lattice vectors: a 3.710649215745040 2.142344323578668 6.394530659999993 b -3.710649215745033 2.142344323578668 6.394530659999993 c 0.000000000000004 -4.284688647157343 6.394530659999993Atomic positions (fractional): *1 K 0.79990258364978 0.79990258364978 0.79990258364978 39.098 2 K 0.20009741635022 0.20009741635022 0.20009741635022 39.098 *3 Se 0.23465535417645 0.23465535417645 0.72172738327530 78.960 4 Se 0.27827261672470 0.76534464582355 0.76534464582355 78.960 5 Se 0.72172738327529 0.23465535417645 0.23465535417645 78.960 6 Se 0.23465535417645 0.72172738327530 0.23465535417645 78.960 7 Se 0.76534464582355 0.76534464582355 0.27827261672470 78.960 8 Se 0.76534464582355 0.27827261672471 0.76534464582355 78.960 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 *10 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 11 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 12 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.421298431490074 0.000000000000000 0.000000000000000 b -3.710649215745037 6.427032970736012 0.000000000000000 c 0.000000000000000 0.000000000000000 19.183591979999999Atomic positions (fractional): *1 K 0.66666666666667 0.33333333333333 0.13323591698311 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.20009741635022 39.098 > 2 3 K 0.33333333333333 0.66666666666667 0.46656925031644 39.098 > 1 4 K 0.66666666666667 0.33333333333333 0.53343074968355 39.098 > 2 5 K 0.00000000000000 0.00000000000000 0.79990258364978 39.098 > 1 6 K 0.33333333333333 0.66666666666667 0.86676408301689 39.098 > 2 *7 Se 0.17097599030038 0.34195198060077 0.06367936387606 78.960 > 3 8 Se 0.00861864726743 0.50430932363372 0.26965396945727 78.960 > 4 9 Se 0.65804801939923 0.82902400969962 0.06367936387606 78.960 > 5 10 Se 0.17097599030038 0.82902400969962 0.06367936387606 78.960 > 6 11 Se 0.49569067636628 0.99138135273257 0.26965396945727 78.960 > 7 12 Se 0.49569067636628 0.50430932363372 0.26965396945727 78.960 > 8 13 Se 0.83764265696705 0.67528531393410 0.39701269720940 78.960 > 3 14 Se 0.67528531393410 0.83764265696705 0.60298730279060 78.960 > 4 15 Se 0.32471468606590 0.16235734303295 0.39701269720940 78.960 > 5 16 Se 0.83764265696705 0.16235734303295 0.39701269720940 78.960 > 6 17 Se 0.16235734303295 0.32471468606590 0.60298730279060 78.960 > 7 18 Se 0.16235734303295 0.83764265696705 0.60298730279060 78.960 > 8 19 Se 0.50430932363372 0.00861864726743 0.73034603054273 78.960 > 3 20 Se 0.34195198060077 0.17097599030038 0.93632063612394 78.960 > 4 21 Se 0.99138135273257 0.49569067636628 0.73034603054273 78.960 > 5 22 Se 0.50430932363372 0.49569067636628 0.73034603054273 78.960 > 6 23 Se 0.82902400969962 0.65804801939923 0.93632063612394 78.960 > 7 24 Se 0.82902400969962 0.17097599030038 0.93632063612394 78.960 > 8 *25 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 *26 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 10 27 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 11 28 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 12 29 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 9 30 Pt 0.66666666666667 0.83333333333333 0.33333333333333 195.084 > 10 31 Pt 0.16666666666667 0.83333333333333 0.33333333333333 195.084 > 11 32 Pt 0.16666666666667 0.33333333333333 0.33333333333333 195.084 > 12 33 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 9 34 Pt 0.33333333333333 0.16666666666667 0.66666666666667 195.084 > 10 35 Pt 0.83333333333333 0.16666666666667 0.66666666666667 195.084 > 11 36 Pt 0.83333333333333 0.66666666666667 0.66666666666667 195.084 > 12-------------------------------- super cell --------------------------------Lattice vectors: a 14.842596862980148 0.000000000000000 0.000000000000000 b -7.421298431490074 12.854065941472024 0.000000000000000 c 0.000000000000000 0.000000000000000 19.183591979999999Atomic positions (fractional): *1 K 0.33333333333333 0.16666666666667 0.13323591698311 39.098 > 1 2 K 0.83333333333333 0.16666666666667 0.13323591698311 39.098 > 1 3 K 0.33333333333333 0.66666666666667 0.13323591698311 39.098 > 1 4 K 0.83333333333333 0.66666666666667 0.13323591698311 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.20009741635022 39.098 > 2 6 K 0.50000000000000 0.00000000000000 0.20009741635022 39.098 > 2 7 K 0.00000000000000 0.50000000000000 0.20009741635022 39.098 > 2 8 K 0.50000000000000 0.50000000000000 0.20009741635022 39.098 > 2 9 K 0.16666666666667 0.33333333333333 0.46656925031644 39.098 > 1 10 K 0.66666666666667 0.33333333333333 0.46656925031644 39.098 > 1 11 K 0.16666666666667 0.83333333333333 0.46656925031644 39.098 > 1 12 K 0.66666666666667 0.83333333333333 0.46656925031644 39.098 > 1 13 K 0.33333333333333 0.16666666666667 0.53343074968355 39.098 > 2 14 K 0.83333333333333 0.16666666666667 0.53343074968355 39.098 > 2 15 K 0.33333333333333 0.66666666666667 0.53343074968355 39.098 > 2 16 K 0.83333333333333 0.66666666666667 0.53343074968355 39.098 > 2 17 K 0.00000000000000 0.00000000000000 0.79990258364978 39.098 > 1 18 K 0.50000000000000 0.00000000000000 0.79990258364978 39.098 > 1 19 K 0.00000000000000 0.50000000000000 0.79990258364978 39.098 > 1 20 K 0.50000000000000 0.50000000000000 0.79990258364978 39.098 > 1 21 K 0.16666666666667 0.33333333333333 0.86676408301689 39.098 > 2 22 K 0.66666666666667 0.33333333333333 0.86676408301689 39.098 > 2 23 K 0.16666666666667 0.83333333333333 0.86676408301689 39.098 > 2 24 K 0.66666666666667 0.83333333333333 0.86676408301689 39.098 > 2 *25 Se 0.08548799515019 0.17097599030038 0.06367936387606 78.960 > 3 26 Se 0.58548799515019 0.17097599030038 0.06367936387606 78.960 > 3 27 Se 0.08548799515019 0.67097599030038 0.06367936387606 78.960 > 3 28 Se 0.58548799515019 0.67097599030038 0.06367936387606 78.960 > 3 29 Se 0.00430932363372 0.25215466181686 0.26965396945727 78.960 > 4 30 Se 0.50430932363372 0.25215466181686 0.26965396945727 78.960 > 4 31 Se 0.00430932363372 0.75215466181686 0.26965396945727 78.960 > 4 32 Se 0.50430932363372 0.75215466181686 0.26965396945727 78.960 > 4 33 Se 0.32902400969962 0.41451200484981 0.06367936387606 78.960 > 5 34 Se 0.82902400969962 0.41451200484981 0.06367936387606 78.960 > 5 35 Se 0.32902400969962 0.91451200484981 0.06367936387606 78.960 > 5 36 Se 0.82902400969962 0.91451200484981 0.06367936387606 78.960 > 5 37 Se 0.08548799515019 0.41451200484981 0.06367936387606 78.960 > 6 38 Se 0.58548799515019 0.41451200484981 0.06367936387606 78.960 > 6 39 Se 0.08548799515019 0.91451200484981 0.06367936387606 78.960 > 6 40 Se 0.58548799515019 0.91451200484981 0.06367936387606 78.960 > 6 41 Se 0.24784533818314 0.49569067636628 0.26965396945727 78.960 > 7 42 Se 0.74784533818314 0.49569067636628 0.26965396945727 78.960 > 7 43 Se 0.24784533818314 0.99569067636628 0.26965396945727 78.960 > 7 44 Se 0.74784533818314 0.99569067636628 0.26965396945727 78.960 > 7 45 Se 0.24784533818314 0.25215466181686 0.26965396945727 78.960 > 8 46 Se 0.74784533818314 0.25215466181686 0.26965396945727 78.960 > 8 47 Se 0.24784533818314 0.75215466181686 0.26965396945727 78.960 > 8 48 Se 0.74784533818314 0.75215466181686 0.26965396945727 78.960 > 8 49 Se 0.41882132848352 0.33764265696705 0.39701269720940 78.960 > 3 50 Se 0.91882132848352 0.33764265696705 0.39701269720940 78.960 > 3 51 Se 0.41882132848352 0.83764265696705 0.39701269720940 78.960 > 3 52 Se 0.91882132848352 0.83764265696705 0.39701269720940 78.960 > 3 53 Se 0.33764265696705 0.41882132848352 0.60298730279060 78.960 > 4 54 Se 0.83764265696705 0.41882132848352 0.60298730279060 78.960 > 4 55 Se 0.33764265696705 0.91882132848352 0.60298730279060 78.960 > 4 56 Se 0.83764265696705 0.91882132848352 0.60298730279060 78.960 > 4 57 Se 0.16235734303295 0.08117867151647 0.39701269720940 78.960 > 5 58 Se 0.66235734303295 0.08117867151647 0.39701269720940 78.960 > 5 59 Se 0.16235734303295 0.58117867151647 0.39701269720940 78.960 > 5 60 Se 0.66235734303295 0.58117867151647 0.39701269720940 78.960 > 5 61 Se 0.41882132848352 0.08117867151647 0.39701269720940 78.960 > 6 62 Se 0.91882132848352 0.08117867151647 0.39701269720940 78.960 > 6 63 Se 0.41882132848352 0.58117867151647 0.39701269720940 78.960 > 6 64 Se 0.91882132848352 0.58117867151647 0.39701269720940 78.960 > 6 65 Se 0.08117867151647 0.16235734303295 0.60298730279060 78.960 > 7 66 Se 0.58117867151647 0.16235734303295 0.60298730279060 78.960 > 7 67 Se 0.08117867151647 0.66235734303295 0.60298730279060 78.960 > 7 68 Se 0.58117867151647 0.66235734303295 0.60298730279060 78.960 > 7 69 Se 0.08117867151647 0.41882132848352 0.60298730279060 78.960 > 8 70 Se 0.58117867151647 0.41882132848352 0.60298730279060 78.960 > 8 71 Se 0.08117867151647 0.91882132848352 0.60298730279060 78.960 > 8 72 Se 0.58117867151647 0.91882132848352 0.60298730279060 78.960 > 8 73 Se 0.25215466181686 0.00430932363372 0.73034603054273 78.960 > 3 74 Se 0.75215466181686 0.00430932363372 0.73034603054273 78.960 > 3 75 Se 0.25215466181686 0.50430932363372 0.73034603054273 78.960 > 3 76 Se 0.75215466181686 0.50430932363372 0.73034603054273 78.960 > 3 77 Se 0.17097599030038 0.08548799515019 0.93632063612394 78.960 > 4 78 Se 0.67097599030038 0.08548799515019 0.93632063612394 78.960 > 4 79 Se 0.17097599030038 0.58548799515019 0.93632063612394 78.960 > 4 80 Se 0.67097599030038 0.58548799515019 0.93632063612394 78.960 > 4 81 Se 0.49569067636628 0.24784533818314 0.73034603054273 78.960 > 5 82 Se 0.99569067636628 0.24784533818314 0.73034603054273 78.960 > 5 83 Se 0.49569067636628 0.74784533818314 0.73034603054273 78.960 > 5 84 Se 0.99569067636628 0.74784533818314 0.73034603054273 78.960 > 5 85 Se 0.25215466181686 0.24784533818314 0.73034603054273 78.960 > 6 86 Se 0.75215466181686 0.24784533818314 0.73034603054273 78.960 > 6 87 Se 0.25215466181686 0.74784533818314 0.73034603054273 78.960 > 6 88 Se 0.75215466181686 0.74784533818314 0.73034603054273 78.960 > 6 89 Se 0.41451200484981 0.32902400969962 0.93632063612394 78.960 > 7 90 Se 0.91451200484981 0.32902400969962 0.93632063612394 78.960 > 7 91 Se 0.41451200484981 0.82902400969962 0.93632063612394 78.960 > 7 92 Se 0.91451200484981 0.82902400969962 0.93632063612394 78.960 > 7 93 Se 0.41451200484981 0.08548799515019 0.93632063612394 78.960 > 8 94 Se 0.91451200484981 0.08548799515019 0.93632063612394 78.960 > 8 95 Se 0.41451200484981 0.58548799515019 0.93632063612394 78.960 > 8 96 Se 0.91451200484981 0.58548799515019 0.93632063612394 78.960 > 8 *97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 9 99 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 9 100 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 *101 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 10 102 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 10 103 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 10 104 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 10 105 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 11 106 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 11 107 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 11 108 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 11 109 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 12 110 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 12 111 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 12 112 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 12 113 Pt 0.33333333333333 0.16666666666667 0.33333333333333 195.084 > 9 114 Pt 0.83333333333333 0.16666666666667 0.33333333333333 195.084 > 9 115 Pt 0.33333333333333 0.66666666666667 0.33333333333333 195.084 > 9 116 Pt 0.83333333333333 0.66666666666667 0.33333333333333 195.084 > 9 117 Pt 0.33333333333333 0.41666666666667 0.33333333333333 195.084 > 10 118 Pt 0.83333333333333 0.41666666666667 0.33333333333333 195.084 > 10 119 Pt 0.33333333333333 0.91666666666667 0.33333333333333 195.084 > 10 120 Pt 0.83333333333333 0.91666666666667 0.33333333333333 195.084 > 10 121 Pt 0.08333333333333 0.41666666666667 0.33333333333333 195.084 > 11 122 Pt 0.58333333333333 0.41666666666667 0.33333333333333 195.084 > 11 123 Pt 0.08333333333333 0.91666666666667 0.33333333333333 195.084 > 11 124 Pt 0.58333333333333 0.91666666666667 0.33333333333333 195.084 > 11 125 Pt 0.08333333333333 0.16666666666667 0.33333333333333 195.084 > 12 126 Pt 0.58333333333333 0.16666666666667 0.33333333333333 195.084 > 12 127 Pt 0.08333333333333 0.66666666666667 0.33333333333333 195.084 > 12 128 Pt 0.58333333333333 0.66666666666667 0.33333333333333 195.084 > 12 129 Pt 0.16666666666667 0.33333333333333 0.66666666666667 195.084 > 9 130 Pt 0.66666666666667 0.33333333333333 0.66666666666667 195.084 > 9 131 Pt 0.16666666666667 0.83333333333333 0.66666666666667 195.084 > 9 132 Pt 0.66666666666667 0.83333333333333 0.66666666666667 195.084 > 9 133 Pt 0.16666666666667 0.08333333333333 0.66666666666667 195.084 > 10 134 Pt 0.66666666666667 0.08333333333333 0.66666666666667 195.084 > 10 135 Pt 0.16666666666667 0.58333333333333 0.66666666666667 195.084 > 10 136 Pt 0.66666666666667 0.58333333333333 0.66666666666667 195.084 > 10 137 Pt 0.41666666666667 0.08333333333333 0.66666666666667 195.084 > 11 138 Pt 0.91666666666667 0.08333333333333 0.66666666666667 195.084 > 11 139 Pt 0.41666666666667 0.58333333333333 0.66666666666667 195.084 > 11 140 Pt 0.91666666666667 0.58333333333333 0.66666666666667 195.084 > 11 141 Pt 0.41666666666667 0.33333333333333 0.66666666666667 195.084 > 12 142 Pt 0.91666666666667 0.33333333333333 0.66666666666667 195.084 > 12 143 Pt 0.41666666666667 0.83333333333333 0.66666666666667 195.084 > 12 144 Pt 0.91666666666667 0.83333333333333 0.66666666666667 195.084 > 12----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 12.7703056 -0.0000000 0.0000000 -0.0000000 12.7703056 0.0000000 0.0000000 0.0000000 4.7817523-------------------------- Born effective charges -------------------------- 1 K 1.1741476 -0.0000000 -0.0000000 -0.0000000 1.1741476 0.0000000 -0.0000000 0.0000000 1.7282269 2 K 1.1741476 -0.0000000 -0.0000000 -0.0000000 1.1741476 0.0000000 -0.0000000 0.0000000 1.7282269 3 Se -0.6822541 -0.0000000 0.0000000 -0.0000000 -1.2310283 0.0857949 -0.0000000 0.1652584 -0.2614117 4 Se -1.0938348 -0.2376262 -0.0743005 -0.2376262 -0.8194477 -0.0428974 -0.1431180 -0.0826292 -0.2614117 5 Se -1.0938348 -0.2376262 -0.0743005 -0.2376262 -0.8194477 -0.0428974 -0.1431180 -0.0826292 -0.2614117 6 Se -1.0938348 0.2376262 0.0743005 0.2376262 -0.8194477 -0.0428974 0.1431180 -0.0826292 -0.2614117 7 Se -0.6822541 -0.0000000 0.0000000 -0.0000000 -1.2310283 0.0857949 -0.0000000 0.1652584 -0.2614117 8 Se -1.0938348 0.2376262 0.0743005 0.2376262 -0.8194477 -0.0428974 0.1431180 -0.0826292 -0.2614117 9 Pt 2.5827631 -0.0000000 -0.0000000 -0.0000000 2.5827631 0.0000000 -0.0000000 0.0000000 -0.5744924 10 Pt -0.2287141 -0.8630989 0.7014872 -0.8630989 0.7679067 0.4050038 0.5992423 0.3459727 -0.4378303 11 Pt -0.2287141 0.8630989 -0.7014872 0.8630989 0.7679067 0.4050038 -0.5992423 0.3459727 -0.4378303 12 Pt 1.2662171 -0.0000000 -0.0000000 0.0000000 -0.7270244 -0.8100076 0.0000000 -0.6919455 -0.4378303----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 432/432Permutation basis: 9936/9936Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 742Number of blocks in projector: 441Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 332Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 286Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 124Use standard eigh solver.Tree of FC basis block matrices:- (742, 728), data: False|-- (124, 120), data: True|-- (286, 282), data: True|-- (332, 326), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.020Solver_block: 100 / 160 - Time: 0.820Solver_block: 160 / 160 - Time: 0.555Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.402--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432Permutation basis: 9936/9936Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 742Number of blocks in projector: 441Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 332Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 286Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 124Use standard eigh solver.Tree of FC basis block matrices:- (742, 728), data: False|-- (124, 120), data: True|-- (286, 282), data: True|-- (332, 326), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 00:56:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 00:56:15]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.710649215745040 2.142344323578668 6.394530659999993 b -3.710649215745033 2.142344323578668 6.394530659999993 c 0.000000000000004 -4.284688647157343 6.394530659999993Atomic positions (fractional): 1 K 0.79990258364978 0.79990258364978 0.79990258364978 39.098 2 K 0.20009741635022 0.20009741635022 0.20009741635022 39.098 3 Se 0.23465535417645 0.23465535417645 0.72172738327530 78.960 4 Se 0.27827261672470 0.76534464582355 0.76534464582355 78.960 5 Se 0.72172738327529 0.23465535417645 0.23465535417645 78.960 6 Se 0.23465535417645 0.72172738327530 0.23465535417645 78.960 7 Se 0.76534464582355 0.76534464582355 0.27827261672470 78.960 8 Se 0.76534464582355 0.27827261672471 0.76534464582355 78.960 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 10 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 11 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 12 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 14.842596862980148 0.000000000000000 0.000000000000000 b -7.421298431490074 12.854065941472024 0.000000000000000 c 0.000000000000000 0.000000000000000 19.183591979999999Atomic positions (fractional): 1 K 0.33333333333333 0.16666666666667 0.13323591698311 39.098 > 1 2 K 0.83333333333333 0.16666666666667 0.13323591698311 39.098 > 1 3 K 0.33333333333333 0.66666666666667 0.13323591698311 39.098 > 1 4 K 0.83333333333333 0.66666666666667 0.13323591698311 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.20009741635022 39.098 > 5 6 K 0.50000000000000 0.00000000000000 0.20009741635022 39.098 > 5 7 K 0.00000000000000 0.50000000000000 0.20009741635022 39.098 > 5 8 K 0.50000000000000 0.50000000000000 0.20009741635022 39.098 > 5 9 K 0.16666666666667 0.33333333333333 0.46656925031644 39.098 > 1 10 K 0.66666666666667 0.33333333333333 0.46656925031644 39.098 > 1 11 K 0.16666666666667 0.83333333333333 0.46656925031644 39.098 > 1 12 K 0.66666666666667 0.83333333333333 0.46656925031644 39.098 > 1 13 K 0.33333333333333 0.16666666666667 0.53343074968355 39.098 > 5 14 K 0.83333333333333 0.16666666666667 0.53343074968355 39.098 > 5 15 K 0.33333333333333 0.66666666666667 0.53343074968355 39.098 > 5 16 K 0.83333333333333 0.66666666666667 0.53343074968355 39.098 > 5 17 K 0.00000000000000 0.00000000000000 0.79990258364978 39.098 > 1 18 K 0.50000000000000 0.00000000000000 0.79990258364978 39.098 > 1 19 K 0.00000000000000 0.50000000000000 0.79990258364978 39.098 > 1 20 K 0.50000000000000 0.50000000000000 0.79990258364978 39.098 > 1 21 K 0.16666666666667 0.33333333333333 0.86676408301689 39.098 > 5 22 K 0.66666666666667 0.33333333333333 0.86676408301689 39.098 > 5 23 K 0.16666666666667 0.83333333333333 0.86676408301689 39.098 > 5 24 K 0.66666666666667 0.83333333333333 0.86676408301689 39.098 > 5 25 Se 0.08548799515019 0.17097599030038 0.06367936387606 78.960 > 25 26 Se 0.58548799515019 0.17097599030038 0.06367936387606 78.960 > 25 27 Se 0.08548799515019 0.67097599030038 0.06367936387606 78.960 > 25 28 Se 0.58548799515019 0.67097599030038 0.06367936387606 78.960 > 25 29 Se 0.00430932363372 0.25215466181686 0.26965396945727 78.960 > 29 30 Se 0.50430932363372 0.25215466181686 0.26965396945727 78.960 > 29 31 Se 0.00430932363372 0.75215466181686 0.26965396945727 78.960 > 29 32 Se 0.50430932363372 0.75215466181686 0.26965396945727 78.960 > 29 33 Se 0.32902400969962 0.41451200484981 0.06367936387606 78.960 > 33 34 Se 0.82902400969962 0.41451200484981 0.06367936387606 78.960 > 33 35 Se 0.32902400969962 0.91451200484981 0.06367936387606 78.960 > 33 36 Se 0.82902400969962 0.91451200484981 0.06367936387606 78.960 > 33 37 Se 0.08548799515019 0.41451200484981 0.06367936387606 78.960 > 37 38 Se 0.58548799515019 0.41451200484981 0.06367936387606 78.960 > 37 39 Se 0.08548799515019 0.91451200484981 0.06367936387606 78.960 > 37 40 Se 0.58548799515019 0.91451200484981 0.06367936387606 78.960 > 37 41 Se 0.24784533818314 0.49569067636628 0.26965396945727 78.960 > 41 42 Se 0.74784533818314 0.49569067636628 0.26965396945727 78.960 > 41 43 Se 0.24784533818314 0.99569067636628 0.26965396945727 78.960 > 41 44 Se 0.74784533818314 0.99569067636628 0.26965396945727 78.960 > 41 45 Se 0.24784533818314 0.25215466181686 0.26965396945727 78.960 > 45 46 Se 0.74784533818314 0.25215466181686 0.26965396945727 78.960 > 45 47 Se 0.24784533818314 0.75215466181686 0.26965396945727 78.960 > 45 48 Se 0.74784533818314 0.75215466181686 0.26965396945727 78.960 > 45 49 Se 0.41882132848352 0.33764265696705 0.39701269720940 78.960 > 25 50 Se 0.91882132848352 0.33764265696705 0.39701269720940 78.960 > 25 51 Se 0.41882132848352 0.83764265696705 0.39701269720940 78.960 > 25 52 Se 0.91882132848352 0.83764265696705 0.39701269720940 78.960 > 25 53 Se 0.33764265696705 0.41882132848352 0.60298730279060 78.960 > 29 54 Se 0.83764265696705 0.41882132848352 0.60298730279060 78.960 > 29 55 Se 0.33764265696705 0.91882132848352 0.60298730279060 78.960 > 29 56 Se 0.83764265696705 0.91882132848352 0.60298730279060 78.960 > 29 57 Se 0.16235734303295 0.08117867151647 0.39701269720940 78.960 > 33 58 Se 0.66235734303295 0.08117867151647 0.39701269720940 78.960 > 33 59 Se 0.16235734303295 0.58117867151647 0.39701269720940 78.960 > 33 60 Se 0.66235734303295 0.58117867151647 0.39701269720940 78.960 > 33 61 Se 0.41882132848352 0.08117867151647 0.39701269720940 78.960 > 37 62 Se 0.91882132848352 0.08117867151647 0.39701269720940 78.960 > 37 63 Se 0.41882132848352 0.58117867151647 0.39701269720940 78.960 > 37 64 Se 0.91882132848352 0.58117867151647 0.39701269720940 78.960 > 37 65 Se 0.08117867151647 0.16235734303295 0.60298730279060 78.960 > 41 66 Se 0.58117867151647 0.16235734303295 0.60298730279060 78.960 > 41 67 Se 0.08117867151647 0.66235734303295 0.60298730279060 78.960 > 41 68 Se 0.58117867151647 0.66235734303295 0.60298730279060 78.960 > 41 69 Se 0.08117867151647 0.41882132848352 0.60298730279060 78.960 > 45 70 Se 0.58117867151647 0.41882132848352 0.60298730279060 78.960 > 45 71 Se 0.08117867151647 0.91882132848352 0.60298730279060 78.960 > 45 72 Se 0.58117867151647 0.91882132848352 0.60298730279060 78.960 > 45 73 Se 0.25215466181686 0.00430932363372 0.73034603054273 78.960 > 25 74 Se 0.75215466181686 0.00430932363372 0.73034603054273 78.960 > 25 75 Se 0.25215466181686 0.50430932363372 0.73034603054273 78.960 > 25 76 Se 0.75215466181686 0.50430932363372 0.73034603054273 78.960 > 25 77 Se 0.17097599030038 0.08548799515019 0.93632063612394 78.960 > 29 78 Se 0.67097599030038 0.08548799515019 0.93632063612394 78.960 > 29 79 Se 0.17097599030038 0.58548799515019 0.93632063612394 78.960 > 29 80 Se 0.67097599030038 0.58548799515019 0.93632063612394 78.960 > 29 81 Se 0.49569067636628 0.24784533818314 0.73034603054273 78.960 > 33 82 Se 0.99569067636628 0.24784533818314 0.73034603054273 78.960 > 33 83 Se 0.49569067636628 0.74784533818314 0.73034603054273 78.960 > 33 84 Se 0.99569067636628 0.74784533818314 0.73034603054273 78.960 > 33 85 Se 0.25215466181686 0.24784533818314 0.73034603054273 78.960 > 37 86 Se 0.75215466181686 0.24784533818314 0.73034603054273 78.960 > 37 87 Se 0.25215466181686 0.74784533818314 0.73034603054273 78.960 > 37 88 Se 0.75215466181686 0.74784533818314 0.73034603054273 78.960 > 37 89 Se 0.41451200484981 0.32902400969962 0.93632063612394 78.960 > 41 90 Se 0.91451200484981 0.32902400969962 0.93632063612394 78.960 > 41 91 Se 0.41451200484981 0.82902400969962 0.93632063612394 78.960 > 41 92 Se 0.91451200484981 0.82902400969962 0.93632063612394 78.960 > 41 93 Se 0.41451200484981 0.08548799515019 0.93632063612394 78.960 > 45 94 Se 0.91451200484981 0.08548799515019 0.93632063612394 78.960 > 45 95 Se 0.41451200484981 0.58548799515019 0.93632063612394 78.960 > 45 96 Se 0.91451200484981 0.58548799515019 0.93632063612394 78.960 > 45 97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 97 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 97 99 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 97 100 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 97 101 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 101 102 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 101 103 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 101 104 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 101 105 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 105 106 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 105 107 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 105 108 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 105 109 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 109 110 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 109 111 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 109 112 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 109 113 Pt 0.33333333333333 0.16666666666667 0.33333333333333 195.084 > 97 114 Pt 0.83333333333333 0.16666666666667 0.33333333333333 195.084 > 97 115 Pt 0.33333333333333 0.66666666666667 0.33333333333333 195.084 > 97 116 Pt 0.83333333333333 0.66666666666667 0.33333333333333 195.084 > 97 117 Pt 0.33333333333333 0.41666666666667 0.33333333333333 195.084 > 101 118 Pt 0.83333333333333 0.41666666666667 0.33333333333333 195.084 > 101 119 Pt 0.33333333333333 0.91666666666667 0.33333333333333 195.084 > 101 120 Pt 0.83333333333333 0.91666666666667 0.33333333333333 195.084 > 101 121 Pt 0.08333333333333 0.41666666666667 0.33333333333333 195.084 > 105 122 Pt 0.58333333333333 0.41666666666667 0.33333333333333 195.084 > 105 123 Pt 0.08333333333333 0.91666666666667 0.33333333333333 195.084 > 105 124 Pt 0.58333333333333 0.91666666666667 0.33333333333333 195.084 > 105 125 Pt 0.08333333333333 0.16666666666667 0.33333333333333 195.084 > 109 126 Pt 0.58333333333333 0.16666666666667 0.33333333333333 195.084 > 109 127 Pt 0.08333333333333 0.66666666666667 0.33333333333333 195.084 > 109 128 Pt 0.58333333333333 0.66666666666667 0.33333333333333 195.084 > 109 129 Pt 0.16666666666667 0.33333333333333 0.66666666666667 195.084 > 97 130 Pt 0.66666666666667 0.33333333333333 0.66666666666667 195.084 > 97 131 Pt 0.16666666666667 0.83333333333333 0.66666666666667 195.084 > 97 132 Pt 0.66666666666667 0.83333333333333 0.66666666666667 195.084 > 97 133 Pt 0.16666666666667 0.08333333333333 0.66666666666667 195.084 > 101 134 Pt 0.66666666666667 0.08333333333333 0.66666666666667 195.084 > 101 135 Pt 0.16666666666667 0.58333333333333 0.66666666666667 195.084 > 101 136 Pt 0.66666666666667 0.58333333333333 0.66666666666667 195.084 > 101 137 Pt 0.41666666666667 0.08333333333333 0.66666666666667 195.084 > 105 138 Pt 0.91666666666667 0.08333333333333 0.66666666666667 195.084 > 105 139 Pt 0.41666666666667 0.58333333333333 0.66666666666667 195.084 > 105 140 Pt 0.91666666666667 0.58333333333333 0.66666666666667 195.084 > 105 141 Pt 0.41666666666667 0.33333333333333 0.66666666666667 195.084 > 109 142 Pt 0.91666666666667 0.33333333333333 0.66666666666667 195.084 > 109 143 Pt 0.41666666666667 0.83333333333333 0.66666666666667 195.084 > 109 144 Pt 0.91666666666667 0.83333333333333 0.66666666666667 195.084 > 109----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 12.7703056 -0.0000000 0.0000000 -0.0000000 12.7703056 0.0000000 0.0000000 0.0000000 4.7817523-------------------------- Born effective charges -------------------------- 1 K 1.1741476 -0.0000000 -0.0000000 -0.0000000 1.1741476 0.0000000 -0.0000000 0.0000000 1.7282269 2 K 1.1741476 -0.0000000 -0.0000000 -0.0000000 1.1741476 0.0000000 -0.0000000 0.0000000 1.7282269 3 Se -0.6822541 -0.0000000 0.0000000 -0.0000000 -1.2310283 0.0857949 -0.0000000 0.1652584 -0.2614117 4 Se -1.0938348 -0.2376262 -0.0743005 -0.2376262 -0.8194477 -0.0428974 -0.1431180 -0.0826292 -0.2614117 5 Se -1.0938348 -0.2376262 -0.0743005 -0.2376262 -0.8194477 -0.0428974 -0.1431180 -0.0826292 -0.2614117 6 Se -1.0938348 0.2376262 0.0743005 0.2376262 -0.8194477 -0.0428974 0.1431180 -0.0826292 -0.2614117 7 Se -0.6822541 -0.0000000 0.0000000 -0.0000000 -1.2310283 0.0857949 -0.0000000 0.1652584 -0.2614117 8 Se -1.0938348 0.2376262 0.0743005 0.2376262 -0.8194477 -0.0428974 0.1431180 -0.0826292 -0.2614117 9 Pt 2.5827631 -0.0000000 -0.0000000 -0.0000000 2.5827631 0.0000000 -0.0000000 0.0000000 -0.5744924 10 Pt -0.2287141 -0.8630989 0.7014872 -0.8630989 0.7679067 0.4050038 0.5992423 0.3459727 -0.4378303 11 Pt -0.2287141 0.8630989 -0.7014872 0.8630989 0.7679067 0.4050038 -0.5992423 0.3459727 -0.4378303 12 Pt 1.2662171 -0.0000000 -0.0000000 0.0000000 -0.7270244 -0.8100076 0.0000000 -0.6919455 -0.4378303----------------------------------------------------------------------------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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 25, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 97, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 101, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency 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 00:56:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 00:56:28]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.710649215745040 2.142344323578668 6.394530659999993 b -3.710649215745033 2.142344323578668 6.394530659999993 c 0.000000000000004 -4.284688647157343 6.394530659999993Atomic positions (fractional): 1 K 0.79990258364978 0.79990258364978 0.79990258364978 39.098 2 K 0.20009741635022 0.20009741635022 0.20009741635022 39.098 3 Se 0.23465535417645 0.23465535417645 0.72172738327530 78.960 4 Se 0.27827261672470 0.76534464582355 0.76534464582355 78.960 5 Se 0.72172738327529 0.23465535417645 0.23465535417645 78.960 6 Se 0.23465535417645 0.72172738327530 0.23465535417645 78.960 7 Se 0.76534464582355 0.76534464582355 0.27827261672470 78.960 8 Se 0.76534464582355 0.27827261672471 0.76534464582355 78.960 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 10 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 11 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 12 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 14.842596862980148 0.000000000000000 0.000000000000000 b -7.421298431490074 12.854065941472024 0.000000000000000 c 0.000000000000000 0.000000000000000 19.183591979999999Atomic positions (fractional): 1 K 0.33333333333333 0.16666666666667 0.13323591698311 39.098 > 1 2 K 0.83333333333333 0.16666666666667 0.13323591698311 39.098 > 1 3 K 0.33333333333333 0.66666666666667 0.13323591698311 39.098 > 1 4 K 0.83333333333333 0.66666666666667 0.13323591698311 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.20009741635022 39.098 > 5 6 K 0.50000000000000 0.00000000000000 0.20009741635022 39.098 > 5 7 K 0.00000000000000 0.50000000000000 0.20009741635022 39.098 > 5 8 K 0.50000000000000 0.50000000000000 0.20009741635022 39.098 > 5 9 K 0.16666666666667 0.33333333333333 0.46656925031644 39.098 > 1 10 K 0.66666666666667 0.33333333333333 0.46656925031644 39.098 > 1 11 K 0.16666666666667 0.83333333333333 0.46656925031644 39.098 > 1 12 K 0.66666666666667 0.83333333333333 0.46656925031644 39.098 > 1 13 K 0.33333333333333 0.16666666666667 0.53343074968355 39.098 > 5 14 K 0.83333333333333 0.16666666666667 0.53343074968355 39.098 > 5 15 K 0.33333333333333 0.66666666666667 0.53343074968355 39.098 > 5 16 K 0.83333333333333 0.66666666666667 0.53343074968355 39.098 > 5 17 K 0.00000000000000 0.00000000000000 0.79990258364978 39.098 > 1 18 K 0.50000000000000 0.00000000000000 0.79990258364978 39.098 > 1 19 K 0.00000000000000 0.50000000000000 0.79990258364978 39.098 > 1 20 K 0.50000000000000 0.50000000000000 0.79990258364978 39.098 > 1 21 K 0.16666666666667 0.33333333333333 0.86676408301689 39.098 > 5 22 K 0.66666666666667 0.33333333333333 0.86676408301689 39.098 > 5 23 K 0.16666666666667 0.83333333333333 0.86676408301689 39.098 > 5 24 K 0.66666666666667 0.83333333333333 0.86676408301689 39.098 > 5 25 Se 0.08548799515019 0.17097599030038 0.06367936387606 78.960 > 25 26 Se 0.58548799515019 0.17097599030038 0.06367936387606 78.960 > 25 27 Se 0.08548799515019 0.67097599030038 0.06367936387606 78.960 > 25 28 Se 0.58548799515019 0.67097599030038 0.06367936387606 78.960 > 25 29 Se 0.00430932363372 0.25215466181686 0.26965396945727 78.960 > 29 30 Se 0.50430932363372 0.25215466181686 0.26965396945727 78.960 > 29 31 Se 0.00430932363372 0.75215466181686 0.26965396945727 78.960 > 29 32 Se 0.50430932363372 0.75215466181686 0.26965396945727 78.960 > 29 33 Se 0.32902400969962 0.41451200484981 0.06367936387606 78.960 > 33 34 Se 0.82902400969962 0.41451200484981 0.06367936387606 78.960 > 33 35 Se 0.32902400969962 0.91451200484981 0.06367936387606 78.960 > 33 36 Se 0.82902400969962 0.91451200484981 0.06367936387606 78.960 > 33 37 Se 0.08548799515019 0.41451200484981 0.06367936387606 78.960 > 37 38 Se 0.58548799515019 0.41451200484981 0.06367936387606 78.960 > 37 39 Se 0.08548799515019 0.91451200484981 0.06367936387606 78.960 > 37 40 Se 0.58548799515019 0.91451200484981 0.06367936387606 78.960 > 37 41 Se 0.24784533818314 0.49569067636628 0.26965396945727 78.960 > 41 42 Se 0.74784533818314 0.49569067636628 0.26965396945727 78.960 > 41 43 Se 0.24784533818314 0.99569067636628 0.26965396945727 78.960 > 41 44 Se 0.74784533818314 0.99569067636628 0.26965396945727 78.960 > 41 45 Se 0.24784533818314 0.25215466181686 0.26965396945727 78.960 > 45 46 Se 0.74784533818314 0.25215466181686 0.26965396945727 78.960 > 45 47 Se 0.24784533818314 0.75215466181686 0.26965396945727 78.960 > 45 48 Se 0.74784533818314 0.75215466181686 0.26965396945727 78.960 > 45 49 Se 0.41882132848352 0.33764265696705 0.39701269720940 78.960 > 25 50 Se 0.91882132848352 0.33764265696705 0.39701269720940 78.960 > 25 51 Se 0.41882132848352 0.83764265696705 0.39701269720940 78.960 > 25 52 Se 0.91882132848352 0.83764265696705 0.39701269720940 78.960 > 25 53 Se 0.33764265696705 0.41882132848352 0.60298730279060 78.960 > 29 54 Se 0.83764265696705 0.41882132848352 0.60298730279060 78.960 > 29 55 Se 0.33764265696705 0.91882132848352 0.60298730279060 78.960 > 29 56 Se 0.83764265696705 0.91882132848352 0.60298730279060 78.960 > 29 57 Se 0.16235734303295 0.08117867151647 0.39701269720940 78.960 > 33 58 Se 0.66235734303295 0.08117867151647 0.39701269720940 78.960 > 33 59 Se 0.16235734303295 0.58117867151647 0.39701269720940 78.960 > 33 60 Se 0.66235734303295 0.58117867151647 0.39701269720940 78.960 > 33 61 Se 0.41882132848352 0.08117867151647 0.39701269720940 78.960 > 37 62 Se 0.91882132848352 0.08117867151647 0.39701269720940 78.960 > 37 63 Se 0.41882132848352 0.58117867151647 0.39701269720940 78.960 > 37 64 Se 0.91882132848352 0.58117867151647 0.39701269720940 78.960 > 37 65 Se 0.08117867151647 0.16235734303295 0.60298730279060 78.960 > 41 66 Se 0.58117867151647 0.16235734303295 0.60298730279060 78.960 > 41 67 Se 0.08117867151647 0.66235734303295 0.60298730279060 78.960 > 41 68 Se 0.58117867151647 0.66235734303295 0.60298730279060 78.960 > 41 69 Se 0.08117867151647 0.41882132848352 0.60298730279060 78.960 > 45 70 Se 0.58117867151647 0.41882132848352 0.60298730279060 78.960 > 45 71 Se 0.08117867151647 0.91882132848352 0.60298730279060 78.960 > 45 72 Se 0.58117867151647 0.91882132848352 0.60298730279060 78.960 > 45 73 Se 0.25215466181686 0.00430932363372 0.73034603054273 78.960 > 25 74 Se 0.75215466181686 0.00430932363372 0.73034603054273 78.960 > 25 75 Se 0.25215466181686 0.50430932363372 0.73034603054273 78.960 > 25 76 Se 0.75215466181686 0.50430932363372 0.73034603054273 78.960 > 25 77 Se 0.17097599030038 0.08548799515019 0.93632063612394 78.960 > 29 78 Se 0.67097599030038 0.08548799515019 0.93632063612394 78.960 > 29 79 Se 0.17097599030038 0.58548799515019 0.93632063612394 78.960 > 29 80 Se 0.67097599030038 0.58548799515019 0.93632063612394 78.960 > 29 81 Se 0.49569067636628 0.24784533818314 0.73034603054273 78.960 > 33 82 Se 0.99569067636628 0.24784533818314 0.73034603054273 78.960 > 33 83 Se 0.49569067636628 0.74784533818314 0.73034603054273 78.960 > 33 84 Se 0.99569067636628 0.74784533818314 0.73034603054273 78.960 > 33 85 Se 0.25215466181686 0.24784533818314 0.73034603054273 78.960 > 37 86 Se 0.75215466181686 0.24784533818314 0.73034603054273 78.960 > 37 87 Se 0.25215466181686 0.74784533818314 0.73034603054273 78.960 > 37 88 Se 0.75215466181686 0.74784533818314 0.73034603054273 78.960 > 37 89 Se 0.41451200484981 0.32902400969962 0.93632063612394 78.960 > 41 90 Se 0.91451200484981 0.32902400969962 0.93632063612394 78.960 > 41 91 Se 0.41451200484981 0.82902400969962 0.93632063612394 78.960 > 41 92 Se 0.91451200484981 0.82902400969962 0.93632063612394 78.960 > 41 93 Se 0.41451200484981 0.08548799515019 0.93632063612394 78.960 > 45 94 Se 0.91451200484981 0.08548799515019 0.93632063612394 78.960 > 45 95 Se 0.41451200484981 0.58548799515019 0.93632063612394 78.960 > 45 96 Se 0.91451200484981 0.58548799515019 0.93632063612394 78.960 > 45 97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 97 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 97 99 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 97 100 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 97 101 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 101 102 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 101 103 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 101 104 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 101 105 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 105 106 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 105 107 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 105 108 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 105 109 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 109 110 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 109 111 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 109 112 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 109 113 Pt 0.33333333333333 0.16666666666667 0.33333333333333 195.084 > 97 114 Pt 0.83333333333333 0.16666666666667 0.33333333333333 195.084 > 97 115 Pt 0.33333333333333 0.66666666666667 0.33333333333333 195.084 > 97 116 Pt 0.83333333333333 0.66666666666667 0.33333333333333 195.084 > 97 117 Pt 0.33333333333333 0.41666666666667 0.33333333333333 195.084 > 101 118 Pt 0.83333333333333 0.41666666666667 0.33333333333333 195.084 > 101 119 Pt 0.33333333333333 0.91666666666667 0.33333333333333 195.084 > 101 120 Pt 0.83333333333333 0.91666666666667 0.33333333333333 195.084 > 101 121 Pt 0.08333333333333 0.41666666666667 0.33333333333333 195.084 > 105 122 Pt 0.58333333333333 0.41666666666667 0.33333333333333 195.084 > 105 123 Pt 0.08333333333333 0.91666666666667 0.33333333333333 195.084 > 105 124 Pt 0.58333333333333 0.91666666666667 0.33333333333333 195.084 > 105 125 Pt 0.08333333333333 0.16666666666667 0.33333333333333 195.084 > 109 126 Pt 0.58333333333333 0.16666666666667 0.33333333333333 195.084 > 109 127 Pt 0.08333333333333 0.66666666666667 0.33333333333333 195.084 > 109 128 Pt 0.58333333333333 0.66666666666667 0.33333333333333 195.084 > 109 129 Pt 0.16666666666667 0.33333333333333 0.66666666666667 195.084 > 97 130 Pt 0.66666666666667 0.33333333333333 0.66666666666667 195.084 > 97 131 Pt 0.16666666666667 0.83333333333333 0.66666666666667 195.084 > 97 132 Pt 0.66666666666667 0.83333333333333 0.66666666666667 195.084 > 97 133 Pt 0.16666666666667 0.08333333333333 0.66666666666667 195.084 > 101 134 Pt 0.66666666666667 0.08333333333333 0.66666666666667 195.084 > 101 135 Pt 0.16666666666667 0.58333333333333 0.66666666666667 195.084 > 101 136 Pt 0.66666666666667 0.58333333333333 0.66666666666667 195.084 > 101 137 Pt 0.41666666666667 0.08333333333333 0.66666666666667 195.084 > 105 138 Pt 0.91666666666667 0.08333333333333 0.66666666666667 195.084 > 105 139 Pt 0.41666666666667 0.58333333333333 0.66666666666667 195.084 > 105 140 Pt 0.91666666666667 0.58333333333333 0.66666666666667 195.084 > 105 141 Pt 0.41666666666667 0.33333333333333 0.66666666666667 195.084 > 109 142 Pt 0.91666666666667 0.33333333333333 0.66666666666667 195.084 > 109 143 Pt 0.41666666666667 0.83333333333333 0.66666666666667 195.084 > 109 144 Pt 0.91666666666667 0.83333333333333 0.66666666666667 195.084 > 109----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 12.7703056 -0.0000000 0.0000000 -0.0000000 12.7703056 0.0000000 0.0000000 0.0000000 4.7817523-------------------------- Born effective charges -------------------------- 1 K 1.1741476 -0.0000000 -0.0000000 -0.0000000 1.1741476 0.0000000 -0.0000000 0.0000000 1.7282269 2 K 1.1741476 -0.0000000 -0.0000000 -0.0000000 1.1741476 0.0000000 -0.0000000 0.0000000 1.7282269 3 Se -0.6822541 -0.0000000 0.0000000 -0.0000000 -1.2310283 0.0857949 -0.0000000 0.1652584 -0.2614117 4 Se -1.0938348 -0.2376262 -0.0743005 -0.2376262 -0.8194477 -0.0428974 -0.1431180 -0.0826292 -0.2614117 5 Se -1.0938348 -0.2376262 -0.0743005 -0.2376262 -0.8194477 -0.0428974 -0.1431180 -0.0826292 -0.2614117 6 Se -1.0938348 0.2376262 0.0743005 0.2376262 -0.8194477 -0.0428974 0.1431180 -0.0826292 -0.2614117 7 Se -0.6822541 -0.0000000 0.0000000 -0.0000000 -1.2310283 0.0857949 -0.0000000 0.1652584 -0.2614117 8 Se -1.0938348 0.2376262 0.0743005 0.2376262 -0.8194477 -0.0428974 0.1431180 -0.0826292 -0.2614117 9 Pt 2.5827631 -0.0000000 -0.0000000 -0.0000000 2.5827631 0.0000000 -0.0000000 0.0000000 -0.5744924 10 Pt -0.2287141 -0.8630989 0.7014872 -0.8630989 0.7679067 0.4050038 0.5992423 0.3459727 -0.4378303 11 Pt -0.2287141 0.8630989 -0.7014872 0.8630989 0.7679067 0.4050038 -0.5992423 0.3459727 -0.4378303 12 Pt 1.2662171 -0.0000000 -0.0000000 0.0000000 -0.7270244 -0.8100076 0.0000000 -0.6919455 -0.4378303----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 8 8 ]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: 0.62, Number of G-points: 295, Lambda: 0.20Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/65) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 65Calculating Gamma of ph-isotope with tetrahedron methodFrequency 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 1.536 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.804 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 5.435 ( 0.000 0.000 0.000) 0.000 5.435 ( 0.000 0.000 0.000) 0.000 5.503 ( 0.000 0.000 0.000) 0.000 5.897 ( 0.000 0.000 0.000) 0.000 6.175 ( 0.000 0.000 0.000) 0.000 6.175 ( 0.000 0.000 0.000) 0.000 6.220 ( 0.000 0.000 0.000) 0.000 6.438 ( 0.000 0.000 0.000) 0.000 6.438 ( 0.000 0.000 0.000) 0.000 6.523 ( 0.000 0.000 0.000) 0.000 6.773 ( 0.000 0.000 0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 6.848 ( 0.000 0.000 0.000) 0.000 6.848 ( 0.000 0.000 0.000) 0.000 6.961 ( 0.000 0.000 0.000) 0.000 6.961 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/65) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.136 ( 4.462 2.576 11.399) 12.510 0.372 ( 15.203 8.778 3.923) 17.988 0.621 ( 26.626 15.372 0.681) 30.752 1.539 ( -0.190 -0.110 0.995) 1.019 1.600 ( 0.918 0.530 0.968) 1.435 2.176 ( -3.919 -2.263 0.863) 4.607 2.328 ( -6.697 -3.867 1.775) 7.934 2.376 ( -3.402 -1.964 -3.514) 5.271 2.518 ( -2.583 -1.492 -6.439) 7.096 2.603 ( 1.809 1.045 2.969) 3.631 2.774 ( -0.468 -0.270 3.828) 3.866 2.796 ( 0.137 0.079 -0.377) 0.408 2.837 ( -0.604 -0.348 -2.321) 2.423 3.324 ( -6.256 -3.612 -4.007) 8.261 3.546 ( 0.648 0.374 4.699) 4.758 3.867 ( -2.853 -1.647 5.936) 6.789 4.439 ( -10.891 -6.288 0.194) 12.577 4.491 ( -6.712 -3.875 -0.020) 7.750 4.954 ( 4.322 2.495 -0.152) 4.993 4.992 ( 7.310 4.221 0.054) 8.441 5.476 ( 3.414 1.971 -0.017) 3.943 5.490 ( 4.486 2.590 0.084) 5.181 5.555 ( 4.370 2.523 -0.003) 5.046 5.917 ( 1.751 1.011 -0.186) 2.030 6.129 ( -1.824 -1.053 -0.062) 2.107 6.154 ( -1.567 -0.905 -0.358) 1.845 6.309 ( 4.920 2.841 0.004) 5.681 6.463 ( 1.297 0.749 0.035) 1.498 6.467 ( 2.392 1.381 -0.035) 2.762 6.505 ( -0.573 -0.331 0.027) 0.662 6.743 ( -2.852 -1.646 0.310) 3.307 6.829 ( -0.944 -0.545 -0.396) 1.159 6.835 ( -0.696 -0.402 -0.020) 0.804 6.895 ( -1.130 -0.653 -0.288) 1.337 6.934 ( -2.193 -1.266 0.026) 2.533 6.981 ( -0.965 -0.557 -0.446) 1.200======================= Grid point 2 (3/65) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.359 ( 10.078 5.819 6.009) 13.097 0.729 ( 14.378 8.301 3.334) 16.933 1.157 ( 18.420 10.635 -0.451) 21.275 1.530 ( -1.636 -0.944 1.606) 2.479 1.650 ( 3.944 2.277 3.075) 5.495 2.074 ( -4.662 -2.692 0.569) 5.413 2.183 ( -7.145 -4.125 2.907) 8.748 2.298 ( -2.031 -1.172 -1.738) 2.919 2.341 ( -8.105 -4.680 -7.221) 11.821 2.642 ( 0.437 0.252 1.110) 1.219 2.778 ( 0.031 0.018 0.308) 0.310 2.807 ( -1.081 -0.624 0.031) 1.249 2.831 ( 1.732 1.000 1.970) 2.807 3.116 ( -9.380 -5.416 -3.650) 11.430 3.584 ( 0.323 0.186 2.402) 2.431 3.825 ( -3.535 -2.041 1.424) 4.323 4.155 ( -13.177 -7.608 1.174) 15.261 4.317 ( -8.099 -4.676 -0.034) 9.352 5.056 ( 4.501 2.599 -0.231) 5.203 5.190 ( 9.848 5.686 -0.069) 11.372 5.574 ( 4.950 2.858 -0.024) 5.716 5.614 ( 5.792 3.344 -0.058) 6.688 5.677 ( 5.806 3.352 -0.018) 6.704 5.967 ( 2.600 1.501 -0.218) 3.011 6.109 ( 0.112 0.064 -0.039) 0.135 6.115 ( -1.155 -0.667 -0.489) 1.421 6.383 ( -1.161 -0.670 -0.001) 1.341 6.443 ( 1.133 0.654 0.079) 1.311 6.529 ( 2.715 1.568 -0.120) 3.138 6.576 ( 4.950 2.858 0.036) 5.715 6.650 ( -5.186 -2.994 0.261) 5.994 6.786 ( -2.410 -1.392 -0.260) 2.795 6.805 ( -2.290 -1.322 -0.411) 2.675 6.860 ( -1.842 -1.063 0.038) 2.127 6.885 ( -1.614 -0.932 0.182) 1.872 6.946 ( -2.005 -1.158 -0.092) 2.317======================= Grid point 3 (4/65) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.645 ( 12.196 7.041 2.172) 14.249 1.055 ( 12.843 7.415 1.857) 14.945 1.291 ( -4.381 -2.529 0.584) 5.092 1.478 ( -4.177 -2.412 2.096) 5.259 1.925 ( 16.698 9.641 0.147) 19.282 2.006 ( -1.627 -0.940 0.645) 1.987 2.029 ( -8.489 -4.901 1.001) 9.853 2.143 ( -3.942 -2.276 -4.254) 6.230 2.261 ( -0.940 -0.542 1.652) 1.976 2.626 ( -2.272 -1.312 -2.023) 3.312 2.769 ( -5.111 -2.951 2.343) 6.350 2.786 ( 0.527 0.304 -0.050) 0.611 2.879 ( 1.478 0.853 0.956) 1.956 2.934 ( -1.322 -0.763 -2.399) 2.843 3.547 ( -6.746 -3.895 0.752) 7.826 3.705 ( -4.368 -2.522 -1.888) 5.385 3.966 ( -4.065 -2.347 2.656) 5.393 4.154 ( -5.761 -3.326 -0.019) 6.652 5.141 ( 2.974 1.717 -0.189) 3.439 5.413 ( 9.533 5.504 -0.148) 11.008 5.679 ( 3.994 2.306 -0.019) 4.612 5.705 ( 1.412 0.815 -0.151) 1.637 5.774 ( 2.093 1.208 -0.032) 2.417 6.019 ( 1.683 0.972 -0.187) 1.953 6.124 ( 2.380 1.374 -0.321) 2.767 6.148 ( 3.960 2.287 0.087) 4.574 6.308 ( -3.334 -1.925 0.101) 3.851 6.448 ( -4.820 -2.783 0.045) 5.566 6.552 ( -1.324 -0.764 -0.156) 1.536 6.565 ( 0.435 0.251 0.001) 0.503 6.697 ( 5.054 2.918 0.074) 5.836 6.735 ( -0.993 -0.573 0.058) 1.148 6.753 ( -1.645 -0.950 -0.491) 1.961 6.816 ( -1.988 -1.148 0.146) 2.301 6.862 ( -0.822 -0.475 0.160) 0.963 6.890 ( -2.914 -1.682 -0.007) 3.364======================= Grid point 4 (5/65) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.840 ( -0.000 -0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.270 ( -0.000 -0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 -0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.515 ( -0.000 -0.000 -0.000) 0.000 2.699 ( -0.000 -0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.402 ( -0.000 -0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.940 ( -0.000 -0.000 0.000) 0.000 4.085 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.732 ( -0.000 -0.000 0.000) 0.000 5.784 ( 0.000 0.000 0.000) 0.000 6.035 ( -0.000 -0.000 0.000) 0.000 6.170 ( 0.000 0.000 0.000) 0.000 6.266 ( -0.000 -0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 6.311 ( 0.000 0.000 0.000) 0.000 6.513 ( 0.000 0.000 0.000) 0.000 6.589 ( 0.000 0.000 0.000) 0.000 6.731 ( 0.000 0.000 0.000) 0.000 6.735 ( 0.000 0.000 0.000) 0.000 6.783 ( 0.000 0.000 0.000) 0.000 6.788 ( -0.000 -0.000 0.000) 0.000 6.830 ( 0.000 0.000 0.000) 0.000 6.851 ( 0.000 0.000 0.000) 0.000======================= Grid point 10 (6/65) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.216 ( -0.000 1.434 14.032) 14.105 0.348 ( 0.000 16.548 1.751) 16.640 0.656 ( 0.000 29.219 3.760) 29.460 1.556 ( -0.000 0.163 2.638) 2.643 1.598 ( -0.000 1.026 1.157) 1.546 2.195 ( -0.000 -4.186 2.599) 4.927 2.276 ( 0.000 -8.915 -3.316) 9.512 2.412 ( -0.000 -4.791 -0.839) 4.864 2.508 ( 0.000 2.369 -5.284) 5.791 2.596 ( 0.000 2.674 -0.587) 2.737 2.720 ( -0.000 -5.606 0.034) 5.606 2.813 ( -0.000 0.766 1.462) 1.651 2.865 ( -0.000 1.249 0.932) 1.558 3.293 ( 0.000 -5.720 -6.305) 8.513 3.588 ( -0.000 -1.310 7.753) 7.863 3.917 ( -0.000 -7.787 8.773) 11.731 4.435 ( -0.000 -12.988 -0.165) 12.989 4.493 ( -0.000 -7.664 0.145) 7.666 4.956 ( 0.000 5.067 0.087) 5.067 4.991 ( 0.000 8.519 -0.053) 8.519 5.476 ( 0.000 3.939 0.050) 3.940 5.491 ( 0.000 5.224 0.212) 5.228 5.555 ( 0.000 5.066 0.014) 5.066 5.915 ( 0.000 1.969 -0.400) 2.009 6.125 ( -0.000 -2.142 -0.449) 2.188 6.157 ( -0.000 -1.601 -0.092) 1.604 6.306 ( 0.000 5.578 -0.296) 5.586 6.463 ( 0.000 1.390 -0.058) 1.391 6.466 ( 0.000 2.721 -0.137) 2.724 6.505 ( -0.000 -0.733 0.100) 0.740 6.743 ( -0.000 -3.455 0.300) 3.468 6.831 ( 0.000 -0.254 -0.297) 0.391 6.836 ( -0.000 -1.425 0.157) 1.433 6.890 ( 0.000 -1.067 -0.779) 1.321 6.935 ( -0.000 -2.590 0.145) 2.594 6.972 ( 0.000 -0.988 -1.096) 1.476======================= Grid point 11 (7/65) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.344 ( 3.327 3.985 9.768) 11.062 0.651 ( 12.086 14.090 2.447) 18.724 1.037 ( 10.806 21.200 0.766) 23.807 1.553 ( -1.938 -1.881 3.346) 4.300 1.650 ( 2.608 2.048 3.067) 4.517 2.097 ( -3.787 -6.815 0.657) 7.824 2.207 ( 0.742 -5.978 -0.216) 6.027 2.312 ( -3.013 -4.361 -4.109) 6.707 2.424 ( -8.785 1.545 -2.306) 9.213 2.623 ( 0.412 -1.573 1.333) 2.102 2.687 ( 2.888 -5.273 -2.756) 6.614 2.824 ( -0.449 1.043 2.262) 2.531 2.886 ( 0.245 1.710 1.444) 2.251 3.151 ( -4.985 -6.500 -4.683) 9.436 3.613 ( -0.598 -0.583 4.820) 4.892 3.870 ( -2.823 -3.953 3.524) 6.001 4.214 ( -7.577 -15.312 0.077) 17.085 4.382 ( -4.428 -7.506 0.203) 8.717 5.021 ( 2.389 4.710 -0.095) 5.283 5.138 ( 5.403 9.482 -0.004) 10.914 5.545 ( 2.719 4.787 -0.008) 5.506 5.582 ( 3.402 6.215 0.099) 7.086 5.642 ( 3.343 5.876 0.014) 6.760 5.947 ( 1.498 2.286 -0.493) 2.777 6.104 ( -0.165 -0.770 -0.420) 0.893 6.127 ( -1.131 -0.998 -0.226) 1.526 6.385 ( 2.719 4.559 -0.327) 5.319 6.432 ( -1.893 -3.834 0.191) 4.280 6.524 ( 2.259 4.044 -0.267) 4.640 6.534 ( 2.203 3.104 -0.170) 3.810 6.679 ( -2.722 -5.076 0.279) 5.766 6.809 ( -1.368 -1.340 -0.259) 1.932 6.821 ( -0.887 -0.988 -0.230) 1.348 6.860 ( -0.835 -2.263 -0.397) 2.444 6.890 ( -1.576 -3.207 0.143) 3.576 6.950 ( -0.430 -1.811 -0.632) 1.966======================= Grid point 12 (8/65) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.529 ( 7.980 3.510 4.800) 9.952 0.994 ( 9.980 13.485 1.647) 16.857 1.315 ( 3.010 5.286 -0.151) 6.085 1.492 ( -1.976 -6.082 3.602) 7.340 1.803 ( 8.577 8.026 0.828) 11.775 2.036 ( 0.136 0.814 2.267) 2.413 2.140 ( -8.655 -6.185 -5.560) 12.003 2.152 ( -1.489 -3.027 0.746) 3.455 2.302 ( -4.748 2.441 0.140) 5.340 2.595 ( 0.451 -7.286 2.650) 7.766 2.671 ( 2.152 -2.670 -3.612) 4.981 2.842 ( 0.013 0.093 1.113) 1.117 2.914 ( 0.631 -1.969 -1.006) 2.299 2.968 ( -8.140 -0.720 0.500) 8.187 3.620 ( -1.875 0.399 2.368) 3.046 3.759 ( -7.009 -5.163 -1.066) 8.770 3.978 ( -3.201 -10.227 1.504) 10.821 4.218 ( -6.433 -6.406 0.317) 9.084 5.117 ( 3.289 4.342 -0.205) 5.450 5.330 ( 6.940 7.623 -0.033) 10.309 5.646 ( 3.520 4.327 -0.018) 5.578 5.694 ( 2.498 4.087 -0.068) 4.791 5.754 ( 3.334 4.402 -0.012) 5.522 5.996 ( 2.081 1.825 -0.466) 2.806 6.101 ( 0.773 0.235 -0.295) 0.859 6.130 ( 1.518 2.513 -0.111) 2.938 6.340 ( -3.543 -3.847 0.135) 5.232 6.469 ( 1.522 2.130 -0.284) 2.633 6.540 ( -2.384 -4.220 0.030) 4.847 6.596 ( -0.136 1.880 -0.229) 1.898 6.641 ( 4.321 2.848 -0.175) 5.178 6.758 ( -2.752 -1.595 -0.023) 3.181 6.772 ( -2.066 -1.342 -0.465) 2.507 6.816 ( -1.095 -3.316 -0.091) 3.493 6.850 ( 0.128 -2.585 -0.004) 2.588 6.912 ( -1.541 -1.934 -0.402) 2.505======================= Grid point 13 (9/65) =======================q-point: ( 0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.703 ( 9.171 -5.101 1.467) 10.597 1.199 ( 1.706 1.358 -0.906) 2.362 1.289 ( -3.489 3.506 1.218) 5.094 1.496 ( -1.668 5.737 2.777) 6.588 1.892 ( -5.648 -6.228 -2.294) 8.715 1.980 ( 5.666 1.087 -1.903) 6.075 2.051 ( -2.294 0.010 -0.146) 2.299 2.212 ( -0.320 8.917 0.697) 8.949 2.328 ( 4.374 4.390 2.825) 6.811 2.536 ( -0.764 -4.154 -1.747) 4.570 2.665 ( 3.569 -5.403 -0.861) 6.532 2.755 ( -6.032 -4.024 0.119) 7.252 2.870 ( 1.088 -1.443 -0.324) 1.837 2.931 ( -0.164 -4.801 2.850) 5.586 3.531 ( -8.126 4.136 -0.160) 9.119 3.671 ( -0.082 0.322 0.154) 0.366 3.904 ( 0.733 -5.276 0.092) 5.328 4.081 ( -2.253 -4.964 0.144) 5.453 5.193 ( 0.485 4.003 -0.102) 4.033 5.489 ( 5.795 0.560 0.023) 5.822 5.707 ( -0.678 1.612 0.018) 1.749 5.755 ( 1.615 4.502 0.010) 4.783 5.809 ( -1.588 2.363 -0.019) 2.847 6.033 ( 0.732 0.826 -0.283) 1.139 6.146 ( 3.524 1.071 -0.027) 3.683 6.214 ( 3.566 2.632 -0.140) 4.434 6.265 ( -0.963 -2.127 0.063) 2.336 6.376 ( -6.005 -3.263 0.043) 6.835 6.527 ( -1.068 -0.455 -0.159) 1.171 6.598 ( -0.457 2.106 -0.184) 2.163 6.728 ( 0.778 -0.137 -0.043) 0.792 6.737 ( -0.112 -0.033 -0.134) 0.178 6.745 ( 3.541 0.901 -0.290) 3.666 6.769 ( -0.082 -2.937 -0.042) 2.939 6.822 ( -0.801 -2.928 -0.238) 3.045 6.863 ( -1.420 -1.206 -0.279) 1.884======================= Grid point 14 (10/65) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.682 ( -2.239 -12.004 -0.625) 12.227 1.208 ( -1.560 0.563 -0.198) 1.670 1.266 ( -4.186 3.310 -1.006) 5.431 1.449 ( -4.850 2.131 -1.542) 5.517 1.928 ( 7.493 5.039 0.783) 9.064 2.007 ( -1.616 -0.270 0.527) 1.721 2.073 ( 5.202 -0.364 2.057) 5.606 2.194 ( -14.478 -0.857 -0.460) 14.511 2.276 ( -3.231 2.586 -2.373) 4.771 2.537 ( 3.362 -6.800 -0.999) 7.651 2.712 ( 1.390 -0.254 2.975) 3.294 2.736 ( 9.204 2.457 -1.426) 9.633 2.862 ( 0.114 -1.305 -1.285) 1.835 2.927 ( 3.245 -4.677 2.418) 6.185 3.535 ( 0.055 9.016 0.304) 9.021 3.692 ( 0.947 1.095 2.046) 2.506 3.879 ( 2.530 -3.662 -2.468) 5.090 4.077 ( 5.379 -0.952 -0.189) 5.465 5.195 ( -3.551 1.682 0.103) 3.931 5.490 ( -3.296 -4.832 0.138) 5.851 5.708 ( -1.029 1.372 0.055) 1.716 5.755 ( -4.627 0.824 0.042) 4.700 5.810 ( -1.251 2.629 0.090) 2.913 6.035 ( -0.807 -0.006 -0.040) 0.808 6.149 ( -2.569 -2.543 0.171) 3.619 6.214 ( -3.961 -1.681 -0.168) 4.306 6.263 ( 2.221 -0.272 -0.045) 2.238 6.375 ( 5.781 3.561 -0.070) 6.790 6.529 ( 1.060 0.828 0.004) 1.345 6.600 ( -1.428 1.643 0.040) 2.177 6.728 ( -0.263 -0.664 -0.032) 0.715 6.739 ( -0.892 -0.894 -0.037) 1.264 6.748 ( -1.368 -1.445 0.127) 1.994 6.766 ( 2.797 -1.229 -0.277) 3.068 6.820 ( 2.955 -0.829 -0.448) 3.102 6.864 ( 1.939 0.902 -0.161) 2.144======================= Grid point 15 (11/65) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.459 ( -10.606 -6.253 -2.001) 12.474 0.961 ( -18.641 -0.635 -1.456) 18.708 1.314 ( -3.711 0.548 -0.294) 3.762 1.454 ( 5.415 -2.241 -0.220) 5.864 1.790 ( -17.833 -2.362 -0.750) 18.004 1.999 ( 2.297 -0.393 -0.692) 2.431 2.118 ( 4.325 4.309 -1.925) 6.401 2.263 ( 10.231 4.773 3.630) 11.859 2.300 ( 1.404 1.425 1.889) 2.751 2.530 ( 6.549 -7.742 -3.022) 10.581 2.747 ( 1.011 -1.166 3.158) 3.515 2.808 ( -1.487 0.649 -2.206) 2.738 2.898 ( -1.203 2.947 -1.327) 3.449 2.998 ( 9.875 1.085 2.149) 10.164 3.597 ( -1.223 1.475 -0.091) 1.918 3.781 ( 3.823 1.830 1.216) 4.409 3.941 ( 12.460 -0.445 -2.062) 12.638 4.213 ( 8.934 2.151 -0.086) 9.190 5.120 ( -5.379 -0.766 0.146) 5.435 5.331 ( -10.072 -2.348 0.085) 10.342 5.646 ( -5.496 -0.897 0.016) 5.569 5.695 ( -4.784 -0.273 0.098) 4.793 5.754 ( -5.545 -0.728 0.036) 5.593 6.002 ( -2.526 -0.679 0.034) 2.616 6.106 ( -0.383 -0.589 0.149) 0.718 6.131 ( -2.790 -0.023 0.022) 2.790 6.338 ( 5.092 1.149 -0.056) 5.221 6.473 ( -2.597 -0.014 0.053) 2.598 6.538 ( 5.212 -0.100 -0.116) 5.214 6.599 ( -2.144 1.336 0.009) 2.526 6.641 ( -4.505 -2.152 -0.138) 4.995 6.758 ( 2.896 1.736 0.037) 3.376 6.782 ( 2.356 0.629 0.420) 2.474 6.817 ( 3.388 0.001 0.034) 3.389 6.845 ( 2.267 -1.421 -0.507) 2.723 6.915 ( 2.559 0.749 -0.083) 2.667======================= Grid point 16 (12/65) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.226 ( -11.282 -0.000 0.000) 11.282 0.626 ( -19.245 -0.000 0.000) 19.245 1.028 ( -25.619 -0.000 0.000) 25.619 1.521 ( 2.354 0.000 -0.000) 2.354 1.619 ( -3.023 -0.000 0.000) 3.023 2.084 ( 7.140 0.000 -0.000) 7.140 2.218 ( 6.054 0.000 -0.000) 6.054 2.346 ( 3.045 0.000 -0.000) 3.045 2.477 ( 7.624 0.000 -0.000) 7.624 2.568 ( 3.601 0.000 -0.000) 3.601 2.752 ( -0.094 -0.000 0.000) 0.094 2.781 ( -0.679 -0.000 0.000) 0.679 2.872 ( -1.797 -0.000 0.000) 1.797 3.203 ( 10.958 0.000 -0.000) 10.958 3.561 ( -2.504 -0.000 0.000) 2.504 3.827 ( 1.665 0.000 -0.000) 1.665 4.213 ( 17.135 0.000 -0.000) 17.135 4.380 ( 8.770 0.000 -0.000) 8.770 5.022 ( -5.305 -0.000 0.000) 5.305 5.138 ( -10.911 -0.000 0.000) 10.911 5.545 ( -5.524 -0.000 0.000) 5.524 5.581 ( -7.196 -0.000 0.000) 7.196 5.642 ( -6.760 -0.000 0.000) 6.760 5.952 ( -2.693 -0.000 0.000) 2.693 6.108 ( 0.776 0.000 -0.000) 0.776 6.129 ( 1.590 0.000 -0.000) 1.590 6.389 ( -5.351 -0.000 0.000) 5.351 6.430 ( 4.274 0.000 -0.000) 4.274 6.527 ( -4.738 -0.000 0.000) 4.738 6.536 ( -3.798 -0.000 0.000) 3.798 6.676 ( 5.637 0.000 -0.000) 5.637 6.811 ( 1.954 0.000 -0.000) 1.954 6.823 ( 1.231 0.000 -0.000) 1.231 6.865 ( 2.454 0.000 -0.000) 2.454 6.888 ( 3.614 0.000 -0.000) 3.614 6.958 ( 2.031 0.000 -0.000) 2.031======================= Grid point 19 (13/65) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.428 ( -0.000 5.471 8.773) 10.339 0.687 ( 0.000 15.914 1.873) 16.024 1.176 ( 0.000 18.947 0.135) 18.947 1.602 ( -0.000 -0.687 4.530) 4.582 1.645 ( -0.000 1.739 2.880) 3.364 2.030 ( 0.000 -10.932 -3.928) 11.617 2.154 ( -0.000 -3.480 3.390) 4.858 2.261 ( 0.000 -5.657 -3.426) 6.613 2.543 ( 0.000 4.846 -1.422) 5.050 2.579 ( -0.000 -8.955 2.409) 9.274 2.626 ( 0.000 3.251 -4.049) 5.193 2.856 ( -0.000 1.149 1.698) 2.050 2.874 ( -0.000 -2.894 1.121) 3.103 3.105 ( 0.000 -5.072 -3.145) 5.968 3.638 ( -0.000 -1.478 4.218) 4.469 3.876 ( -0.000 -4.271 3.117) 5.288 4.118 ( -0.000 -18.336 -0.442) 18.342 4.324 ( -0.000 -9.275 0.219) 9.278 5.061 ( 0.000 5.201 -0.026) 5.201 5.192 ( 0.000 11.664 0.032) 11.664 5.575 ( 0.000 5.668 -0.013) 5.668 5.619 ( 0.000 6.828 0.079) 6.829 5.678 ( 0.000 6.755 0.038) 6.755 5.956 ( 0.000 2.757 -0.656) 2.834 6.097 ( 0.000 0.023 -0.484) 0.485 6.125 ( -0.000 -1.013 -0.102) 1.018 6.382 ( -0.000 -0.570 -0.065) 0.574 6.435 ( 0.000 0.566 -0.256) 0.621 6.524 ( 0.000 3.044 -0.334) 3.062 6.565 ( 0.000 4.786 -0.425) 4.805 6.649 ( -0.000 -6.032 0.201) 6.035 6.791 ( -0.000 -3.217 0.023) 3.217 6.813 ( -0.000 -1.503 -0.227) 1.520 6.848 ( -0.000 -2.343 -0.582) 2.414 6.876 ( -0.000 -2.943 -0.099) 2.945 6.924 ( -0.000 -2.548 -0.743) 2.654======================= Grid point 20 (14/65) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.543 ( 0.311 6.352 5.520) 8.421 0.958 ( 10.330 14.393 1.369) 17.769 1.309 ( 2.112 2.328 0.235) 3.152 1.548 ( -5.819 -1.889 4.081) 7.354 1.765 ( 5.070 7.085 0.274) 8.717 1.956 ( 6.367 -5.829 -2.467) 8.978 2.116 ( -1.201 -5.000 -2.346) 5.652 2.185 ( -3.545 -1.429 2.089) 4.356 2.475 ( -8.379 2.751 -1.522) 8.949 2.524 ( -0.135 -7.659 4.352) 8.810 2.648 ( 0.001 3.527 -3.479) 4.954 2.834 ( 0.161 -4.068 -0.511) 4.103 2.861 ( -0.959 -3.234 -0.101) 3.375 3.069 ( -1.255 2.230 1.422) 2.927 3.649 ( 0.128 -0.205 2.340) 2.353 3.804 ( -5.545 -7.812 -0.061) 9.580 3.912 ( -1.530 -12.387 0.650) 12.498 4.220 ( -2.532 -8.802 0.316) 9.164 5.120 ( 1.694 5.104 -0.147) 5.380 5.335 ( 2.820 10.140 0.031) 10.525 5.647 ( 1.977 5.268 -0.015) 5.627 5.698 ( 1.854 4.396 -0.004) 4.771 5.756 ( 2.070 5.270 0.015) 5.662 5.986 ( 0.985 2.371 -0.654) 2.649 6.099 ( -0.144 1.031 -0.307) 1.086 6.132 ( 1.158 2.350 -0.097) 2.622 6.341 ( -1.539 -5.187 0.152) 5.413 6.464 ( 1.597 2.891 -0.438) 3.332 6.535 ( -2.385 -5.102 -0.012) 5.632 6.589 ( 2.363 1.627 -0.427) 2.901 6.630 ( 0.790 3.730 -0.300) 3.825 6.760 ( -0.025 -3.215 0.005) 3.215 6.785 ( -1.708 -2.308 -0.179) 2.877 6.811 ( -0.546 -2.092 -0.609) 2.246 6.826 ( -1.914 -2.957 -0.084) 3.523 6.897 ( 0.086 -2.713 -0.562) 2.771======================= Grid point 21 (15/65) =======================q-point: ( 0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 260Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.589 ( -1.209 -2.672 2.691) 3.981 1.172 ( 2.624 2.749 -1.037) 3.939 1.356 ( 1.406 -1.613 1.569) 2.653 1.544 ( 3.576 9.060 4.541) 10.746 1.887 ( 5.204 3.153 -3.117) 6.837 1.954 ( -6.389 -4.394 -4.054) 8.750 2.090 ( 2.052 -4.637 1.103) 5.190 2.210 ( 8.811 9.461 0.570) 12.941 2.345 ( -6.912 0.294 -1.617) 7.104 2.464 ( -2.617 -6.748 5.365) 9.009 2.652 ( -1.070 3.613 -2.498) 4.521 2.767 ( 0.410 -5.850 -1.138) 5.974 2.829 ( -0.183 -2.999 -0.273) 3.017 3.015 ( -10.110 -2.581 3.835) 11.117 3.640 ( -1.952 -2.296 -1.244) 3.260 3.681 ( 0.879 3.090 0.862) 3.326 3.838 ( 0.101 -5.524 0.204) 5.529 4.072 ( -4.700 -8.484 0.328) 9.704 5.215 ( 3.091 5.541 -0.214) 6.348 5.436 ( 0.832 2.055 0.111) 2.220 5.732 ( 2.194 4.113 0.029) 4.661 5.753 ( 1.631 2.952 0.031) 3.373 5.849 ( 2.185 4.420 -0.029) 4.931 6.022 ( 1.318 1.351 -0.503) 1.953 6.109 ( 0.647 0.872 -0.074) 1.088 6.200 ( 1.439 2.287 -0.111) 2.704 6.263 ( -1.422 -2.468 0.104) 2.850 6.419 ( -2.785 -4.590 0.150) 5.371 6.521 ( 1.344 1.472 -0.375) 2.028 6.636 ( 0.121 0.640 -0.483) 0.811 6.678 ( 1.653 0.802 -0.182) 1.847 6.725 ( -0.925 -1.283 -0.016) 1.581 6.732 ( -0.150 -1.333 -0.022) 1.341 6.765 ( -1.560 -1.054 -0.286) 1.904 6.795 ( 0.577 -2.371 -0.258) 2.454 6.861 ( -0.848 -2.622 -0.416) 2.787======================= Grid point 22 (16/65) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.529 ( 2.832 -9.356 0.422) 9.785 1.232 ( 2.287 4.204 -1.808) 5.116 1.300 ( -3.367 -3.076 1.850) 4.921 1.687 ( -14.839 2.366 -1.314) 15.084 1.855 ( 9.778 6.876 3.768) 12.533 1.994 ( 4.621 4.945 -2.798) 7.324 2.062 ( -2.166 0.409 0.899) 2.381 2.233 ( 1.868 -8.263 -3.288) 9.087 2.377 ( -4.394 -2.971 2.883) 6.037 2.533 ( 5.936 1.013 1.047) 6.112 2.585 ( -4.897 6.863 -4.726) 9.666 2.727 ( -1.155 -0.635 0.621) 1.457 2.777 ( 4.878 -8.801 3.241) 10.571 2.861 ( -2.467 -2.525 0.563) 3.574 3.658 ( -0.607 5.319 0.682) 5.397 3.722 ( -2.152 3.569 -0.514) 4.200 3.807 ( 0.454 -1.870 0.151) 1.930 3.952 ( 3.212 -7.566 -0.493) 8.235 5.290 ( -2.796 5.583 -0.089) 6.244 5.427 ( 2.787 -5.372 0.133) 6.053 5.768 ( -2.039 3.470 0.038) 4.025 5.814 ( -0.084 -0.071 0.027) 0.113 5.878 ( -2.423 4.440 0.058) 5.059 6.042 ( 0.249 0.368 -0.153) 0.470 6.156 ( 1.750 -0.593 0.146) 1.853 6.162 ( 0.852 -3.627 -0.268) 3.735 6.249 ( 0.446 -0.773 -0.023) 0.892 6.404 ( -2.914 4.193 0.193) 5.110 6.515 ( 1.258 -1.028 -0.201) 1.637 6.635 ( -0.444 1.525 -0.086) 1.591 6.680 ( 1.866 -3.238 -0.114) 3.739 6.726 ( 0.197 0.087 -0.007) 0.216 6.736 ( 0.303 -0.307 0.092) 0.441 6.760 ( 1.411 -1.351 -0.334) 1.982 6.784 ( -0.876 0.698 -0.161) 1.132 6.832 ( 1.390 -1.297 -0.222) 1.914======================= Grid point 23 (17/65) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.523 ( -0.692 -0.000 0.000) 0.692 1.208 ( -6.560 -0.000 0.000) 6.560 1.322 ( 3.053 0.000 -0.000) 3.053 1.422 ( -10.695 -0.000 0.000) 10.695 2.003 ( -1.830 -0.000 0.000) 1.830 2.074 ( 2.543 0.000 -0.000) 2.543 2.122 ( 10.432 0.000 -0.000) 10.432 2.139 ( -21.161 -0.000 0.000) 21.161 2.279 ( 5.635 0.000 -0.000) 5.635 2.365 ( 0.325 0.000 -0.000) 0.325 2.740 ( 1.125 0.000 -0.000) 1.125 2.823 ( -0.644 -0.000 0.000) 0.644 2.844 ( 8.155 0.000 -0.000) 8.155 2.854 ( 9.275 0.000 -0.000) 9.275 3.642 ( -3.189 -0.000 0.000) 3.189 3.751 ( 2.857 0.000 -0.000) 2.857 3.785 ( 2.104 0.000 -0.000) 2.104 4.058 ( 9.905 0.000 -0.000) 9.905 5.220 ( -6.340 -0.000 0.000) 6.340 5.433 ( -2.003 -0.000 0.000) 2.003 5.731 ( -4.599 -0.000 0.000) 4.599 5.752 ( -3.325 -0.000 0.000) 3.325 5.849 ( -4.893 -0.000 0.000) 4.893 6.034 ( -1.423 -0.000 0.000) 1.423 6.113 ( -0.969 -0.000 0.000) 0.969 6.201 ( -2.693 -0.000 0.000) 2.693 6.261 ( 2.741 0.000 -0.000) 2.741 6.415 ( 5.542 0.000 -0.000) 5.542 6.531 ( -1.841 -0.000 0.000) 1.841 6.648 ( -0.150 -0.000 0.000) 0.150 6.682 ( -1.295 -0.000 0.000) 1.295 6.728 ( 1.328 0.000 -0.000) 1.328 6.730 ( 1.342 0.000 -0.000) 1.342 6.784 ( 1.507 0.000 -0.000) 1.507 6.790 ( 2.357 0.000 -0.000) 2.357 6.872 ( 2.901 0.000 -0.000) 2.901======================= Grid point 28 (18/65) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.674 ( 0.000 11.557 3.586) 12.100 1.015 ( 0.000 15.334 1.690) 15.427 1.272 ( -0.000 -7.699 0.434) 7.711 1.601 ( -0.000 -8.094 3.901) 8.985 1.791 ( 0.000 -5.780 -3.342) 6.677 1.821 ( 0.000 13.517 -0.384) 13.523 2.061 ( 0.000 -4.523 -2.699) 5.267 2.226 ( -0.000 -1.324 2.741) 3.044 2.454 ( -0.000 -5.223 0.647) 5.263 2.614 ( -0.000 1.961 1.090) 2.244 2.637 ( 0.000 1.599 -1.668) 2.311 2.775 ( 0.000 -4.202 -1.682) 4.526 2.897 ( -0.000 1.274 0.819) 1.514 3.103 ( 0.000 5.625 1.999) 5.969 3.653 ( -0.000 -0.731 1.892) 2.028 3.721 ( -0.000 -18.204 -1.564) 18.272 3.850 ( -0.000 -3.506 1.212) 3.710 4.164 ( -0.000 -6.664 0.140) 6.665 5.146 ( 0.000 3.384 -0.108) 3.386 5.423 ( 0.000 11.345 -0.003) 11.345 5.679 ( 0.000 4.668 -0.020) 4.668 5.715 ( 0.000 1.778 0.003) 1.778 5.777 ( 0.000 2.516 0.027) 2.516 5.997 ( 0.000 1.967 -0.570) 2.048 6.126 ( 0.000 4.119 -0.269) 4.128 6.141 ( 0.000 3.047 -0.028) 3.048 6.308 ( -0.000 -4.053 0.102) 4.054 6.439 ( -0.000 -5.368 -0.178) 5.371 6.544 ( -0.000 -1.356 -0.331) 1.396 6.552 ( 0.000 0.501 -0.186) 0.534 6.666 ( 0.000 4.803 -0.451) 4.824 6.735 ( -0.000 -1.466 0.038) 1.466 6.770 ( -0.000 -2.076 -0.192) 2.085 6.789 ( -0.000 -2.817 -0.415) 2.847 6.831 ( -0.000 -1.598 -0.325) 1.631 6.858 ( -0.000 -3.341 -0.376) 3.362======================= Grid point 29 (19/65) =======================q-point: ( 0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.727 ( -8.819 6.380 1.813) 11.034 1.149 ( 0.161 -2.737 -0.490) 2.785 1.276 ( 7.748 5.151 1.541) 9.431 1.561 ( 5.481 -3.440 2.267) 6.857 1.774 ( 3.521 -3.115 -2.082) 5.142 1.947 ( -0.164 4.192 -2.397) 4.832 2.022 ( 0.674 0.293 0.994) 1.236 2.212 ( 1.694 -0.744 -0.178) 1.859 2.408 ( -2.254 -2.713 0.087) 3.529 2.558 ( -5.851 1.319 1.346) 6.147 2.683 ( 1.615 -0.459 1.797) 2.460 2.736 ( -1.377 1.338 -3.209) 3.740 2.821 ( -5.726 -2.813 0.642) 6.412 3.184 ( -5.288 4.935 2.484) 7.648 3.552 ( 3.200 -10.469 -1.776) 11.091 3.674 ( 1.922 0.509 0.843) 2.159 3.818 ( -1.360 -1.949 0.283) 2.393 4.084 ( -3.628 -4.448 0.139) 5.741 5.195 ( 2.884 2.299 -0.103) 3.689 5.500 ( -2.737 5.552 0.014) 6.190 5.712 ( 1.532 0.376 0.029) 1.578 5.759 ( 2.974 3.623 0.009) 4.687 5.815 ( 2.885 -0.179 -0.018) 2.890 6.014 ( 0.717 0.958 -0.313) 1.237 6.150 ( -1.658 4.532 -0.064) 4.826 6.202 ( 0.957 2.334 -0.104) 2.524 6.265 ( -1.077 -1.594 0.066) 1.925 6.375 ( 0.974 -6.285 0.036) 6.361 6.518 ( -0.010 -1.014 -0.192) 1.032 6.590 ( 2.274 0.509 -0.215) 2.340 6.707 ( -0.012 3.371 -0.272) 3.382 6.729 ( -0.072 0.202 0.005) 0.214 6.741 ( -2.230 -1.621 -0.135) 2.760 6.761 ( 0.701 -1.305 -0.184) 1.493 6.781 ( -2.150 -1.889 -0.129) 2.865 6.839 ( 0.313 -2.280 -0.234) 2.313======================= Grid point 30 (20/65) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.555 ( -10.657 -0.000 0.000) 10.657 1.177 ( 4.143 0.000 -0.000) 4.143 1.350 ( -1.357 -0.000 0.000) 1.357 1.792 ( 4.448 0.000 -0.000) 4.448 1.822 ( 17.500 0.000 -0.000) 17.500 1.877 ( -6.967 -0.000 0.000) 6.967 2.032 ( -0.130 -0.000 0.000) 0.130 2.285 ( -10.200 -0.000 0.000) 10.200 2.340 ( 11.198 0.000 -0.000) 11.198 2.471 ( -5.361 -0.000 0.000) 5.361 2.679 ( -0.418 -0.000 0.000) 0.418 2.723 ( 0.197 0.000 -0.000) 0.197 2.754 ( -2.182 -0.000 0.000) 2.182 2.998 ( -14.784 -0.000 0.000) 14.784 3.620 ( 6.038 0.000 -0.000) 6.038 3.754 ( 6.752 0.000 -0.000) 6.752 3.775 ( -2.384 -0.000 0.000) 2.384 3.958 ( -7.941 -0.000 0.000) 7.941 5.285 ( 5.923 0.000 -0.000) 5.923 5.435 ( -6.119 -0.000 0.000) 6.119 5.771 ( 3.904 0.000 -0.000) 3.904 5.815 ( -0.237 -0.000 0.000) 0.237 5.882 ( 4.838 0.000 -0.000) 4.838 6.033 ( 0.890 0.000 -0.000) 0.890 6.144 ( -2.754 -0.000 0.000) 2.754 6.167 ( -1.582 -0.000 0.000) 1.582 6.248 ( -0.819 -0.000 0.000) 0.819 6.417 ( 5.374 0.000 -0.000) 5.374 6.501 ( -1.841 -0.000 0.000) 1.841 6.629 ( 1.893 0.000 -0.000) 1.893 6.675 ( -2.972 -0.000 0.000) 2.972 6.723 ( 0.321 0.000 -0.000) 0.321 6.737 ( -1.010 -0.000 0.000) 1.010 6.739 ( 0.237 0.000 -0.000) 0.237 6.785 ( 1.941 0.000 -0.000) 1.941 6.816 ( -1.218 -0.000 0.000) 1.218======================= Grid point 39 (21/65) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 86Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.894 ( -0.000 -0.000 -0.000) 0.000 1.101 ( -0.000 0.000 0.000) 0.000 1.273 ( -0.000 0.000 0.000) 0.000 1.420 ( -0.000 -0.000 0.000) 0.000 1.743 ( -0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 -0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.159 ( -0.000 -0.000 0.000) 0.001 2.406 ( -0.000 -0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.678 ( -0.000 -0.000 0.000) 0.000 2.695 ( -0.000 0.000 0.000) 0.000 2.917 ( -0.000 0.000 0.000) 0.000 3.313 ( -0.000 -0.000 0.000) 0.000 3.388 ( -0.000 -0.000 -0.000) 0.000 3.662 ( 0.000 0.000 -0.000) 0.000 3.824 ( -0.000 -0.000 0.001) 0.001 4.095 ( -0.000 0.000 0.000) 0.000 5.180 ( -0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 5.697 ( -0.000 0.000 0.000) 0.000 5.733 ( -0.000 -0.000 0.000) 0.000 5.789 ( -0.000 0.000 0.000) 0.000 6.011 ( -0.000 -0.000 0.000) 0.000 6.193 ( -0.000 0.000 0.000) 0.000 6.223 ( -0.000 -0.000 0.000) 0.000 6.268 ( -0.000 -0.000 0.000) 0.000 6.310 ( -0.000 0.000 0.000) 0.000 6.504 ( -0.000 0.000 0.000) 0.000 6.579 ( -0.000 -0.000 0.000) 0.000 6.727 ( -0.000 0.000 0.000) 0.000 6.730 ( -0.000 0.000 0.000) 0.000 6.748 ( -0.000 0.000 0.000) 0.000 6.749 ( -0.000 -0.000 0.000) 0.000 6.807 ( -0.000 0.000 0.000) 0.000 6.809 ( -0.000 -0.000 0.000) 0.000======================= Grid point 78 (22/65) =======================q-point: ( 0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.196 ( -0.000 0.000 9.318) 9.318 0.196 ( -0.000 0.000 9.318) 9.318 0.373 ( -0.000 0.000 18.063) 18.063 1.574 ( -0.000 0.000 3.773) 3.773 1.574 ( -0.000 0.000 3.773) 3.773 2.271 ( -0.000 0.000 2.609) 2.609 2.387 ( 0.000 -0.000 -2.779) 2.779 2.387 ( 0.000 -0.000 -2.779) 2.779 2.487 ( 0.000 -0.000 -5.117) 5.117 2.487 ( 0.000 -0.000 -5.117) 5.117 2.803 ( 0.000 -0.000 -0.114) 0.114 2.820 ( -0.000 0.000 4.211) 4.211 2.820 ( -0.000 0.000 4.211) 4.211 3.291 ( 0.000 -0.000 -9.204) 9.204 3.691 ( -0.000 0.000 9.955) 9.955 4.369 ( 0.000 -0.000 -3.153) 3.153 4.580 ( -0.000 0.000 0.106) 0.106 4.580 ( -0.000 0.000 0.106) 0.106 4.894 ( -0.000 -0.000 -0.007) 0.007 4.894 ( 0.000 0.000 -0.007) 0.007 5.436 ( -0.000 0.000 0.066) 0.066 5.436 ( -0.000 0.000 0.066) 0.066 5.503 ( -0.000 0.000 0.010) 0.010 5.893 ( 0.000 -0.000 -0.385) 0.385 6.170 ( 0.000 -0.000 -0.469) 0.469 6.170 ( 0.000 -0.000 -0.469) 0.469 6.219 ( 0.000 -0.000 -0.134) 0.134 6.436 ( 0.000 -0.000 -0.114) 0.114 6.436 ( 0.000 -0.000 -0.114) 0.114 6.526 ( -0.000 0.000 0.248) 0.248 6.794 ( -0.000 0.000 0.088) 0.088 6.830 ( 0.000 -0.000 -0.415) 0.415 6.847 ( 0.000 -0.000 -0.076) 0.076 6.847 ( 0.000 -0.000 -0.076) 0.076 6.963 ( -0.000 0.000 0.186) 0.186 6.963 ( -0.000 0.000 0.186) 0.186======================= Grid point 79 (23/65) =======================q-point: ( 0.25 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.384 ( 1.978 1.142 12.007) 12.222 0.470 ( 12.980 7.494 5.261) 15.885 0.684 ( 20.392 11.773 5.307) 24.137 1.597 ( -0.570 -0.329 4.871) 4.915 1.645 ( 2.297 1.326 3.874) 4.695 2.214 ( -5.410 -3.124 2.044) 6.573 2.310 ( -1.896 -1.095 -2.331) 3.198 2.330 ( -5.403 -3.119 -2.548) 6.739 2.389 ( -2.868 -1.656 -5.541) 6.455 2.572 ( 4.176 2.411 -5.457) 7.282 2.787 ( -0.916 -0.529 -0.247) 1.086 2.846 ( -0.241 -0.139 3.353) 3.365 2.851 ( -0.116 -0.067 3.564) 3.566 3.193 ( -3.805 -2.197 -7.614) 8.790 3.700 ( -3.949 -2.280 8.833) 9.941 4.021 ( -11.966 -6.909 6.233) 15.158 4.443 ( -10.548 -6.090 0.288) 12.183 4.492 ( -6.758 -3.901 0.114) 7.804 4.951 ( 4.217 2.435 -0.129) 4.871 4.993 ( 7.261 4.192 0.021) 8.385 5.476 ( 3.370 1.946 0.025) 3.891 5.493 ( 4.394 2.537 0.152) 5.077 5.555 ( 4.359 2.517 0.011) 5.034 5.909 ( 1.774 1.025 -0.579) 2.129 6.123 ( -1.676 -0.968 -0.473) 1.993 6.144 ( -1.605 -0.927 -0.604) 1.950 6.306 ( 4.939 2.852 -0.264) 5.709 6.464 ( 1.753 1.012 -0.043) 2.025 6.464 ( 2.354 1.359 -0.183) 2.724 6.507 ( -1.040 -0.601 0.156) 1.211 6.752 ( -3.069 -1.772 0.500) 3.579 6.820 ( -1.038 -0.599 -0.510) 1.303 6.832 ( -0.725 -0.419 -0.207) 0.863 6.881 ( -0.010 -0.006 -0.965) 0.965 6.936 ( -2.218 -1.281 0.172) 2.567 6.966 ( -0.339 -0.196 -0.620) 0.733======================= Grid point 80 (24/65) =======================q-point: ( 0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.506 ( 4.320 2.494 8.391) 9.762 0.793 ( 13.081 7.553 2.851) 15.372 1.151 ( 16.566 9.565 -0.226) 19.130 1.600 ( -2.408 -1.390 5.376) 6.053 1.729 ( 3.546 2.047 4.700) 6.233 2.096 ( -4.919 -2.840 1.044) 5.776 2.188 ( -5.511 -3.182 -5.975) 8.729 2.231 ( -7.733 -4.465 -0.346) 8.936 2.272 ( -0.732 -0.423 -0.334) 0.909 2.596 ( 1.175 0.678 -4.568) 4.766 2.772 ( -0.017 -0.010 -0.477) 0.478 2.862 ( -0.147 -0.085 4.382) 4.385 2.873 ( 0.477 0.275 1.926) 2.003 3.021 ( -7.441 -4.296 -5.423) 10.160 3.662 ( -3.036 -1.753 5.143) 6.224 3.855 ( -7.762 -4.481 1.198) 9.043 4.177 ( -11.809 -6.818 0.907) 13.666 4.318 ( -8.138 -4.699 0.129) 9.398 5.051 ( 4.474 2.583 -0.181) 5.169 5.189 ( 9.766 5.639 -0.026) 11.277 5.574 ( 4.939 2.851 -0.023) 5.703 5.613 ( 5.595 3.230 -0.025) 6.461 5.677 ( 5.794 3.345 0.015) 6.690 5.958 ( 2.737 1.580 -0.598) 3.217 6.105 ( 0.345 0.199 -0.366) 0.541 6.106 ( -1.019 -0.588 -0.421) 1.250 6.382 ( -0.574 -0.331 -0.045) 0.664 6.443 ( 0.463 0.267 -0.069) 0.539 6.525 ( 2.678 1.546 -0.304) 3.107 6.574 ( 5.085 2.936 -0.300) 5.880 6.656 ( -5.399 -3.117 0.256) 6.239 6.780 ( -2.001 -1.155 -0.320) 2.333 6.799 ( -2.535 -1.464 -0.208) 2.935 6.857 ( -1.521 -0.878 -0.338) 1.788 6.886 ( -1.679 -0.969 -0.046) 1.939 6.938 ( -1.728 -0.997 -0.552) 2.070======================= Grid point 81 (25/65) =======================q-point: ( 0.50 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.698 ( 8.793 5.077 3.100) 10.616 1.084 ( 11.382 6.571 1.019) 13.182 1.294 ( -3.445 -1.989 -0.236) 3.985 1.543 ( -5.994 -3.460 4.000) 7.994 1.915 ( 10.018 5.784 -0.537) 11.580 1.975 ( -7.415 -4.281 -4.726) 9.780 2.036 ( -0.740 -0.427 1.341) 1.590 2.133 ( -2.443 -1.411 1.720) 3.304 2.293 ( 3.152 1.820 1.597) 3.974 2.565 ( -2.708 -1.563 -3.100) 4.403 2.779 ( 0.720 0.416 -0.669) 1.067 2.801 ( -7.717 -4.455 -0.780) 8.945 2.895 ( 0.592 0.342 0.588) 0.902 2.931 ( 3.142 1.814 3.035) 4.730 3.576 ( -10.911 -6.299 1.778) 12.724 3.684 ( -2.409 -1.391 0.107) 2.784 3.993 ( -5.020 -2.898 0.066) 5.796 4.155 ( -5.794 -3.345 0.140) 6.692 5.138 ( 3.070 1.773 -0.107) 3.547 5.412 ( 9.536 5.506 0.007) 11.011 5.679 ( 4.014 2.317 -0.016) 4.635 5.703 ( 1.494 0.862 -0.011) 1.725 5.774 ( 2.085 1.204 0.023) 2.407 6.011 ( 1.910 1.103 -0.519) 2.266 6.120 ( 2.621 1.513 -0.019) 3.026 6.146 ( 4.029 2.326 -0.262) 4.660 6.310 ( -3.424 -1.977 0.085) 3.955 6.447 ( -4.519 -2.609 -0.143) 5.220 6.548 ( -1.151 -0.664 -0.277) 1.357 6.563 ( 0.129 0.074 -0.170) 0.226 6.693 ( 5.117 2.954 -0.483) 5.928 6.736 ( -1.023 -0.590 0.038) 1.181 6.745 ( -1.427 -0.824 -0.187) 1.659 6.814 ( -1.945 -1.123 -0.313) 2.267 6.860 ( -0.839 -0.484 -0.380) 1.041 6.884 ( -2.732 -1.577 -0.525) 3.198======================= Grid point 82 (26/65) =======================q-point: (-0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.850 ( -1.494 -0.863 0.912) 1.952 1.168 ( -0.979 -0.565 -1.335) 1.749 1.277 ( -0.343 -0.198 0.565) 0.690 1.380 ( -3.675 -2.122 -0.547) 4.278 1.885 ( 1.582 0.914 -2.214) 2.870 1.997 ( -0.430 -0.248 0.439) 0.663 2.118 ( 5.670 3.274 -3.006) 7.204 2.136 ( 1.372 0.792 3.968) 4.272 2.334 ( -13.538 -7.816 1.387) 15.694 2.473 ( 8.503 4.909 -2.321) 10.089 2.722 ( -0.154 -0.089 1.536) 1.546 2.784 ( 0.134 0.078 -1.084) 1.095 2.899 ( -0.565 -0.326 -0.033) 0.653 3.013 ( -1.289 -0.744 4.231) 4.485 3.402 ( 0.785 0.453 0.023) 0.906 3.690 ( 0.807 0.466 2.180) 2.371 3.911 ( -1.880 -1.086 -2.887) 3.612 4.086 ( -0.030 -0.017 0.147) 0.151 5.176 ( 0.161 0.093 0.058) 0.195 5.559 ( 0.197 0.114 0.225) 0.320 5.688 ( 0.019 0.011 0.129) 0.131 5.733 ( 0.013 0.008 0.012) 0.019 5.785 ( 0.026 0.015 0.076) 0.082 6.032 ( 0.272 0.157 -0.316) 0.445 6.173 ( 0.167 0.096 0.333) 0.384 6.259 ( 0.237 0.137 -0.618) 0.675 6.268 ( -0.131 -0.076 0.003) 0.151 6.311 ( -0.247 -0.142 0.001) 0.285 6.512 ( 0.155 0.089 -0.104) 0.207 6.588 ( 0.190 0.110 -0.120) 0.251 6.733 ( 0.294 0.170 0.053) 0.343 6.736 ( 0.059 0.034 0.100) 0.121 6.774 ( -0.186 -0.107 -0.852) 0.879 6.784 ( 0.290 0.167 -0.494) 0.597 6.826 ( 0.106 0.061 -0.369) 0.389 6.844 ( 0.020 0.011 -0.616) 0.617======================= Grid point 83 (27/65) =======================q-point: (-0.25 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.616 ( -14.333 -8.275 -0.712) 16.566 1.017 ( -14.127 -8.156 -1.754) 16.407 1.276 ( 5.531 3.193 -0.776) 6.434 1.471 ( 3.996 2.307 1.353) 4.809 1.889 ( -15.004 -8.662 -2.729) 17.539 1.967 ( 6.669 3.851 -4.360) 8.850 2.045 ( -3.313 -1.913 3.869) 5.441 2.220 ( 4.761 2.749 -2.726) 6.137 2.259 ( 6.428 3.711 6.541) 9.893 2.620 ( 2.179 1.258 -1.596) 2.980 2.768 ( 3.279 1.893 1.499) 4.072 2.769 ( -0.528 -0.305 -2.123) 2.208 2.867 ( -2.064 -1.191 0.030) 2.383 2.990 ( 1.726 0.996 3.065) 3.656 3.552 ( 5.425 3.132 1.230) 6.384 3.752 ( 3.821 2.206 2.831) 5.242 3.895 ( 4.629 2.672 -4.447) 6.953 4.156 ( 5.739 3.314 0.167) 6.629 5.145 ( -2.893 -1.670 0.162) 3.344 5.417 ( -9.614 -5.551 0.236) 11.104 5.679 ( -3.994 -2.306 0.015) 4.612 5.709 ( -1.390 -0.802 0.233) 1.622 5.775 ( -2.122 -1.225 0.066) 2.452 6.018 ( -1.536 -0.887 -0.259) 1.793 6.131 ( -2.291 -1.323 0.431) 2.680 6.143 ( -3.811 -2.200 -0.398) 4.419 6.307 ( 3.319 1.916 -0.062) 3.833 6.446 ( 5.036 2.908 -0.151) 5.817 6.553 ( 1.398 0.807 -0.055) 1.615 6.563 ( -0.687 -0.397 -0.214) 0.822 6.690 ( -4.760 -2.748 -0.563) 5.525 6.734 ( 1.017 0.587 -0.026) 1.175 6.763 ( 1.893 1.093 0.492) 2.241 6.810 ( 2.143 1.237 -0.465) 2.518 6.854 ( 0.965 0.557 -0.610) 1.270 6.884 ( 3.063 1.769 -0.603) 3.588======================= Grid point 84 (28/65) =======================q-point: (-0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.311 ( -11.557 -6.672 2.018) 13.496 0.680 ( -14.781 -8.534 -1.256) 17.114 1.168 ( -18.133 -10.469 0.580) 20.947 1.536 ( 0.948 0.547 2.042) 2.316 1.617 ( -3.303 -1.907 -0.148) 3.817 2.090 ( 3.573 2.063 2.297) 4.722 2.112 ( 8.491 4.902 -4.162) 10.652 2.313 ( 4.567 2.637 -0.856) 5.342 2.476 ( 7.975 4.605 6.398) 11.214 2.584 ( -2.178 -1.257 -3.140) 4.023 2.727 ( -1.341 -0.774 -4.520) 4.778 2.827 ( -1.492 -0.861 1.103) 2.046 2.840 ( 1.735 1.002 2.193) 2.970 3.147 ( 8.937 5.160 -0.563) 10.335 3.577 ( -1.539 -0.889 1.627) 2.409 3.824 ( 1.708 0.986 1.591) 2.534 4.133 ( 14.798 8.544 -1.037) 17.119 4.319 ( 8.055 4.651 0.179) 9.303 5.059 ( -4.514 -2.606 0.147) 5.214 5.191 ( -9.988 -5.766 0.078) 11.533 5.575 ( -4.938 -2.851 0.014) 5.702 5.616 ( -5.924 -3.420 0.173) 6.843 5.678 ( -5.829 -3.365 0.040) 6.731 5.966 ( -2.459 -1.420 -0.308) 2.856 6.106 ( 0.021 0.012 -0.326) 0.327 6.123 ( 1.095 0.632 0.272) 1.293 6.382 ( 1.197 0.691 -0.013) 1.383 6.440 ( -1.219 -0.704 -0.254) 1.430 6.529 ( -2.705 -1.562 -0.141) 3.126 6.572 ( -4.541 -2.622 -0.335) 5.254 6.647 ( 5.089 2.938 -0.027) 5.877 6.789 ( 2.756 1.591 0.128) 3.185 6.812 ( 1.764 1.019 0.252) 2.053 6.857 ( 2.058 1.188 -0.316) 2.398 6.880 ( 1.974 1.140 -0.257) 2.294 6.940 ( 2.242 1.294 -0.669) 2.673======================= Grid point 87 (29/65) =======================q-point: ( 0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.423 ( -0.000 12.403 5.091) 13.407 0.487 ( -0.000 0.838 12.647) 12.675 0.742 ( 0.000 21.342 4.481) 21.807 1.637 ( -0.000 -0.002 5.491) 5.491 1.662 ( -0.000 1.118 5.313) 5.429 2.210 ( -0.000 -9.135 -3.184) 9.674 2.259 ( -0.000 -4.290 2.877) 5.165 2.333 ( 0.000 -4.179 -5.252) 6.711 2.434 ( 0.000 4.572 -2.916) 5.423 2.506 ( 0.000 4.394 -6.774) 8.075 2.752 ( -0.000 -5.578 1.519) 5.781 2.860 ( -0.000 -0.212 3.156) 3.163 2.901 ( -0.000 0.950 2.505) 2.679 3.151 ( 0.000 -2.910 -7.096) 7.669 3.757 ( -0.000 -5.274 8.324) 9.854 4.057 ( -0.000 -13.500 4.053) 14.095 4.435 ( -0.000 -13.259 0.159) 13.260 4.496 ( -0.000 -7.597 0.182) 7.599 4.957 ( 0.000 5.052 -0.034) 5.053 4.990 ( 0.000 8.567 -0.020) 8.567 5.477 ( 0.000 3.881 0.045) 3.881 5.494 ( 0.000 5.265 0.025) 5.266 5.555 ( 0.000 5.082 0.018) 5.082 5.904 ( 0.000 1.863 -0.622) 1.964 6.114 ( -0.000 -2.097 -0.589) 2.179 6.151 ( 0.000 -1.347 -0.489) 1.433 6.299 ( 0.000 5.425 -0.383) 5.439 6.461 ( 0.000 1.727 -0.087) 1.729 6.462 ( 0.000 2.613 -0.228) 2.623 6.508 ( -0.000 -1.308 0.180) 1.320 6.751 ( -0.000 -3.779 0.447) 3.805 6.822 ( 0.000 -0.213 -0.545) 0.585 6.837 ( -0.000 -1.321 -0.063) 1.323 6.869 ( 0.000 0.084 -1.211) 1.213 6.939 ( -0.000 -2.677 0.226) 2.687 6.956 ( -0.000 -1.114 -0.343) 1.165======================= Grid point 88 (30/65) =======================q-point: ( 0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.548 ( -0.064 -0.146 10.261) 10.262 0.710 ( 11.551 11.800 3.202) 16.821 1.049 ( 9.080 18.364 0.266) 20.487 1.649 ( -2.186 -2.721 6.210) 7.123 1.730 ( 2.543 0.786 4.849) 5.532 2.084 ( -0.847 -8.557 -1.754) 8.776 2.193 ( -2.847 -4.316 -4.890) 7.116 2.251 ( -2.483 -3.525 1.964) 4.739 2.390 ( -7.144 4.051 -1.878) 8.425 2.543 ( 3.012 2.855 -6.049) 7.335 2.710 ( 0.714 -6.681 1.994) 7.008 2.865 ( -0.664 -0.631 1.952) 2.156 2.918 ( 0.255 -0.572 1.355) 1.493 3.054 ( -3.561 -1.712 -4.397) 5.911 3.723 ( -2.591 -4.634 5.700) 7.790 3.930 ( -5.277 -6.361 2.120) 8.532 4.217 ( -6.941 -15.548 0.261) 17.029 4.387 ( -4.374 -7.396 0.272) 8.597 5.019 ( 2.251 4.701 -0.136) 5.214 5.138 ( 5.385 9.497 -0.013) 10.917 5.544 ( 2.690 4.754 -0.012) 5.463 5.583 ( 3.321 6.117 -0.048) 6.960 5.642 ( 3.330 5.885 0.022) 6.762 5.935 ( 1.570 2.275 -0.663) 2.843 6.094 ( -0.033 -0.682 -0.477) 0.833 6.121 ( -1.152 -0.668 -0.408) 1.393 6.378 ( 2.787 4.443 -0.419) 5.261 6.437 ( -1.846 -3.878 0.250) 4.303 6.518 ( 2.227 3.842 -0.369) 4.456 6.529 ( 2.194 2.991 -0.260) 3.718 6.685 ( -2.785 -5.269 0.293) 5.967 6.802 ( -1.528 -0.954 -0.321) 1.829 6.815 ( -0.878 -1.097 -0.316) 1.440 6.850 ( -0.347 -2.103 -0.625) 2.221 6.893 ( -1.647 -3.277 0.130) 3.670 6.938 ( -0.324 -1.822 -0.490) 1.914======================= Grid point 89 (31/65) =======================q-point: ( 0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.631 ( 3.983 0.521 5.208) 6.577 1.020 ( 8.891 11.562 1.025) 14.621 1.309 ( 3.721 6.893 -0.391) 7.843 1.581 ( -2.606 -7.308 4.964) 9.211 1.825 ( 5.020 1.951 1.254) 5.530 2.008 ( -3.453 -4.047 -4.650) 7.066 2.091 ( -2.304 2.488 0.457) 3.422 2.180 ( -1.332 -3.292 1.500) 3.855 2.301 ( -4.502 2.043 -0.191) 4.947 2.571 ( 0.417 2.455 -2.982) 3.885 2.672 ( 2.255 -8.708 2.000) 9.215 2.842 ( -2.193 -3.325 -1.770) 4.359 2.876 ( -0.777 -2.777 -1.053) 3.070 3.010 ( -2.761 4.771 2.722) 6.148 3.685 ( -1.838 -1.559 3.882) 4.570 3.740 ( -10.195 -7.139 -0.581) 12.460 3.992 ( -3.068 -10.421 -0.209) 10.865 4.224 ( -6.579 -6.243 0.269) 9.073 5.113 ( 3.317 4.304 -0.145) 5.436 5.330 ( 6.934 7.680 0.024) 10.347 5.646 ( 3.534 4.359 -0.011) 5.612 5.693 ( 2.513 4.147 -0.040) 4.850 5.754 ( 3.314 4.343 0.014) 5.463 5.985 ( 2.209 1.862 -0.637) 2.959 6.097 ( 0.997 0.416 -0.152) 1.091 6.126 ( 1.597 2.702 -0.235) 3.148 6.343 ( -3.618 -3.887 0.139) 5.312 6.463 ( 1.819 2.206 -0.380) 2.884 6.539 ( -2.394 -3.754 -0.080) 4.453 6.590 ( -0.061 1.266 -0.351) 1.315 6.635 ( 3.959 2.760 -0.363) 4.840 6.757 ( -2.371 -1.353 -0.041) 2.730 6.767 ( -2.239 -1.429 -0.097) 2.658 6.812 ( -0.881 -3.161 -0.325) 3.297 6.846 ( -0.132 -2.729 -0.423) 2.765 6.902 ( -1.436 -1.851 -0.542) 2.405======================= Grid point 90 (32/65) =======================q-point: ( 0.62 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.735 ( 7.084 -6.311 1.646) 9.629 1.179 ( 0.575 -0.430 -1.093) 1.308 1.310 ( -3.104 5.119 0.899) 6.054 1.540 ( -6.940 4.153 1.465) 8.219 1.850 ( -1.940 -3.322 -2.042) 4.356 1.951 ( 7.647 0.590 -0.980) 7.732 2.054 ( -3.544 0.358 0.224) 3.569 2.219 ( -2.075 4.930 0.522) 5.374 2.366 ( 9.976 4.959 -0.442) 11.149 2.498 ( -9.259 -3.008 -0.065) 9.735 2.675 ( 5.855 -7.256 1.132) 9.392 2.743 ( -2.604 -1.910 -1.145) 3.427 2.860 ( 0.783 -2.086 -0.630) 2.316 3.013 ( -0.921 -4.393 4.993) 6.714 3.526 ( -8.249 3.447 -0.378) 8.948 3.698 ( 0.657 0.358 2.404) 2.517 3.882 ( -0.959 -5.533 -2.273) 6.058 4.082 ( -2.486 -5.214 0.008) 5.776 5.192 ( 0.668 3.987 -0.042) 4.043 5.491 ( 5.870 0.647 0.163) 5.908 5.708 ( -0.618 1.612 0.090) 1.729 5.755 ( 1.636 4.572 0.054) 4.856 5.809 ( -1.512 2.339 0.065) 2.785 6.025 ( 0.995 1.022 -0.461) 1.499 6.148 ( 3.887 1.075 0.118) 4.035 6.209 ( 3.144 2.509 -0.351) 4.037 6.266 ( -1.011 -2.062 0.048) 2.297 6.376 ( -6.019 -2.997 -0.015) 6.724 6.523 ( -0.840 -0.430 -0.243) 0.975 6.594 ( -0.254 2.178 -0.237) 2.206 6.725 ( 1.928 0.259 -0.346) 1.976 6.734 ( 1.211 0.496 -0.202) 1.324 6.740 ( 1.105 0.213 -0.040) 1.126 6.764 ( -0.287 -2.721 -0.387) 2.763 6.812 ( -0.776 -2.820 -0.728) 3.014 6.855 ( -1.362 -1.086 -0.528) 1.821======================= Grid point 91 (33/65) =======================q-point: (-0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.679 ( -3.609 -12.827 0.316) 13.329 1.190 ( 1.696 2.272 -1.342) 3.137 1.253 ( -10.614 1.986 -0.359) 10.805 1.450 ( -2.208 2.079 1.633) 3.444 1.908 ( 4.055 7.413 -2.703) 8.872 1.998 ( -3.809 -0.327 -1.019) 3.957 2.092 ( 8.957 0.712 -1.371) 9.089 2.210 ( -15.692 -4.308 1.449) 16.337 2.264 ( 1.226 2.569 2.216) 3.607 2.523 ( 3.479 -4.182 0.019) 5.440 2.705 ( 6.320 -0.221 -1.511) 6.502 2.767 ( 3.517 0.202 2.261) 4.186 2.829 ( -0.467 -2.429 -1.906) 3.123 3.002 ( 1.893 -5.248 4.880) 7.412 3.545 ( 1.146 8.961 0.664) 9.058 3.742 ( 1.710 1.351 2.838) 3.578 3.810 ( 0.747 -3.299 -4.407) 5.556 4.076 ( 5.567 -1.224 0.085) 5.700 5.197 ( -3.405 1.657 0.043) 3.787 5.494 ( -3.269 -4.990 0.228) 5.970 5.709 ( -1.024 1.291 0.099) 1.651 5.756 ( -4.577 0.794 0.076) 4.646 5.812 ( -1.261 2.664 0.113) 2.950 6.031 ( -0.710 0.186 -0.353) 0.814 6.152 ( -2.650 -2.981 0.098) 3.990 6.209 ( -3.430 -1.163 -0.293) 3.633 6.263 ( 2.031 -0.255 0.005) 2.047 6.374 ( 5.522 3.680 -0.023) 6.636 6.527 ( 1.104 0.824 -0.178) 1.389 6.599 ( -1.350 1.802 -0.150) 2.257 6.726 ( -1.152 -1.232 -0.308) 1.714 6.734 ( -1.708 -1.226 -0.342) 2.130 6.751 ( 1.125 -1.035 -0.001) 1.529 6.761 ( 2.328 0.264 -0.120) 2.346 6.807 ( 2.883 -0.855 -0.866) 3.129 6.857 ( 1.996 1.258 -0.516) 2.416======================= Grid point 92 (34/65) =======================q-point: (-0.12 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.461 ( -10.148 -5.000 2.356) 11.556 0.945 ( -19.032 1.053 -0.103) 19.062 1.308 ( -2.145 0.913 -0.175) 2.338 1.480 ( 4.391 -3.486 2.678) 6.213 1.772 ( -15.699 -0.587 -0.892) 15.736 1.996 ( 2.358 2.692 -0.935) 3.699 2.099 ( 2.632 3.109 1.071) 4.212 2.227 ( 6.860 1.824 -3.901) 8.100 2.413 ( 7.037 1.070 6.247) 9.471 2.494 ( 4.217 -7.213 -0.730) 8.387 2.728 ( -1.473 -1.135 -3.961) 4.375 2.815 ( 0.480 0.848 1.937) 2.168 2.876 ( 2.594 3.211 -0.994) 4.246 3.037 ( 5.087 -1.205 1.828) 5.538 3.610 ( -1.305 0.536 1.406) 1.992 3.802 ( 2.771 -0.521 0.707) 2.907 3.909 ( 14.544 3.282 -0.811) 14.932 4.215 ( 8.973 2.080 0.205) 9.214 5.122 ( -5.322 -0.935 0.001) 5.403 5.333 ( -10.121 -2.528 0.091) 10.432 5.647 ( -5.513 -0.915 0.002) 5.588 5.697 ( -4.741 -0.468 0.098) 4.765 5.755 ( -5.597 -0.792 0.041) 5.653 5.998 ( -2.501 -0.458 -0.430) 2.578 6.105 ( -0.525 -0.650 -0.229) 0.866 6.132 ( -2.614 -0.049 0.054) 2.615 6.338 ( 5.152 1.203 0.067) 5.291 6.471 ( -2.924 0.030 -0.256) 2.935 6.536 ( 5.555 0.141 -0.083) 5.558 6.596 ( -2.528 1.417 -0.267) 2.910 6.636 ( -4.120 -1.691 -0.325) 4.465 6.759 ( 2.888 1.749 0.044) 3.376 6.786 ( 2.728 -0.121 0.041) 2.731 6.817 ( 2.890 1.056 -0.021) 3.077 6.833 ( 2.720 -1.311 -0.661) 3.091 6.909 ( 2.470 1.221 -0.533) 2.806======================= Grid point 96 (35/65) =======================q-point: ( 0.38 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.609 ( -0.000 -0.775 8.896) 8.930 0.742 ( 0.000 14.270 3.270) 14.640 1.171 ( 0.000 17.685 -0.662) 17.698 1.704 ( -0.000 -1.080 5.663) 5.765 1.723 ( -0.000 -1.698 4.905) 5.190 1.965 ( -0.000 -11.851 -2.607) 12.134 2.135 ( 0.000 -5.132 -4.276) 6.680 2.276 ( -0.000 -1.993 3.866) 4.350 2.474 ( 0.000 1.542 -7.416) 7.575 2.511 ( 0.000 6.660 -1.923) 6.932 2.669 ( -0.000 -4.678 3.054) 5.586 2.878 ( -0.000 -5.587 -0.762) 5.639 2.889 ( -0.000 0.102 1.579) 1.582 3.051 ( 0.000 0.840 -1.919) 2.095 3.721 ( -0.000 -5.635 3.848) 6.823 3.927 ( -0.000 -5.773 1.897) 6.076 4.117 ( -0.000 -18.786 0.366) 18.790 4.327 ( -0.000 -9.287 0.128) 9.288 5.059 ( 0.000 5.173 -0.185) 5.177 5.192 ( 0.000 11.675 -0.038) 11.675 5.574 ( 0.000 5.636 -0.034) 5.636 5.618 ( 0.000 6.807 -0.143) 6.809 5.679 ( 0.000 6.764 0.016) 6.764 5.943 ( 0.000 2.753 -0.596) 2.817 6.089 ( 0.000 0.221 -0.350) 0.414 6.119 ( 0.000 -0.727 -0.417) 0.838 6.380 ( 0.000 0.705 -0.125) 0.716 6.432 ( -0.000 -0.837 -0.018) 0.837 6.517 ( 0.000 2.938 -0.324) 2.956 6.557 ( 0.000 4.607 -0.287) 4.616 6.654 ( -0.000 -6.271 0.238) 6.276 6.791 ( -0.000 -3.048 -0.068) 3.049 6.805 ( 0.000 -1.250 -0.527) 1.357 6.836 ( -0.000 -1.989 -0.536) 2.060 6.876 ( -0.000 -3.384 0.038) 3.384 6.915 ( -0.000 -2.606 -0.219) 2.615======================= Grid point 97 (36/65) =======================q-point: ( 0.50 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.654 ( -1.096 1.634 5.227) 5.585 0.991 ( 8.741 12.822 1.824) 15.625 1.312 ( 3.017 4.856 -0.082) 5.718 1.629 ( -6.473 -4.166 3.720) 8.550 1.783 ( 2.543 0.682 1.534) 3.047 1.915 ( 6.245 -5.371 -1.530) 8.378 2.069 ( 0.961 -3.429 -1.387) 3.822 2.236 ( -4.826 -1.234 1.774) 5.287 2.412 ( -4.187 0.626 -4.479) 6.163 2.560 ( 0.551 4.449 -0.566) 4.518 2.640 ( -2.040 -2.560 2.469) 4.099 2.805 ( -0.389 -6.063 -1.809) 6.339 2.868 ( -2.039 -1.708 0.376) 2.686 3.089 ( 0.790 5.011 0.513) 5.099 3.686 ( -0.252 -4.133 1.165) 4.302 3.824 ( -7.118 -9.021 2.331) 11.725 3.915 ( -1.363 -11.791 -0.572) 11.883 4.225 ( -2.329 -8.856 0.206) 9.159 5.117 ( 1.650 5.110 -0.207) 5.374 5.334 ( 2.881 10.159 -0.052) 10.560 5.646 ( 2.006 5.298 -0.020) 5.665 5.697 ( 1.922 4.498 -0.125) 4.894 5.756 ( 2.024 5.216 -0.020) 5.595 5.975 ( 0.973 2.467 -0.481) 2.695 6.095 ( -0.044 1.245 -0.123) 1.252 6.128 ( 1.230 2.572 -0.261) 2.863 6.344 ( -1.560 -5.283 0.139) 5.510 6.456 ( 1.561 3.067 -0.316) 3.456 6.535 ( -1.991 -4.815 0.012) 5.210 6.581 ( 1.860 1.526 -0.283) 2.422 6.625 ( 0.849 3.273 -0.141) 3.384 6.760 ( -0.137 -3.021 -0.019) 3.024 6.780 ( -1.289 -2.167 -0.269) 2.536 6.800 ( -0.781 -1.960 -0.415) 2.150 6.825 ( -1.852 -3.146 0.063) 3.651 6.889 ( -0.026 -2.612 -0.256) 2.625======================= Grid point 98 (37/65) =======================q-point: ( 0.62 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.637 ( -2.753 -4.957 1.947) 5.995 1.157 ( 1.660 1.711 -0.475) 2.431 1.386 ( 0.747 -0.908 1.228) 1.700 1.620 ( 4.232 9.587 2.869) 10.865 1.837 ( 3.217 0.538 -2.014) 3.834 1.901 ( -3.167 -3.011 -1.199) 4.532 2.113 ( 0.621 -4.723 1.061) 4.880 2.217 ( 6.694 6.785 0.284) 9.536 2.297 ( -5.222 0.240 -2.835) 5.946 2.554 ( -3.540 -6.399 3.648) 8.172 2.613 ( -0.789 3.505 -1.474) 3.884 2.743 ( -0.222 -2.774 -1.357) 3.096 2.828 ( 0.058 -2.748 0.260) 2.761 3.071 ( -7.649 -3.479 1.836) 8.601 3.621 ( -0.405 -1.850 -0.590) 1.983 3.717 ( -1.238 0.226 2.487) 2.787 3.826 ( -0.195 -4.614 -1.375) 4.818 4.075 ( -4.988 -8.694 0.009) 10.023 5.211 ( 3.121 5.535 -0.149) 6.356 5.437 ( 0.982 2.135 0.071) 2.351 5.732 ( 2.246 4.129 0.023) 4.701 5.753 ( 1.675 2.979 0.023) 3.418 5.848 ( 2.279 4.411 -0.026) 4.965 6.013 ( 1.349 1.635 -0.373) 2.153 6.109 ( 0.675 0.940 0.021) 1.157 6.197 ( 1.398 2.325 -0.131) 2.716 6.265 ( -1.455 -2.523 0.072) 2.913 6.422 ( -2.693 -4.454 0.106) 5.206 6.515 ( 1.296 1.566 -0.271) 2.051 6.627 ( 0.403 0.801 -0.338) 0.958 6.675 ( 1.410 1.156 -0.146) 1.829 6.725 ( -0.959 -1.360 0.064) 1.665 6.731 ( -0.252 -1.262 -0.064) 1.289 6.764 ( -1.426 -1.088 0.101) 1.797 6.787 ( 0.352 -1.939 -0.531) 2.041 6.854 ( -0.944 -2.428 -0.268) 2.619======================= Grid point 99 (38/65) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.539 ( 2.245 -10.246 0.589) 10.506 1.200 ( 0.915 4.229 -1.354) 4.534 1.334 ( -2.479 -3.090 1.380) 4.195 1.682 ( -14.689 2.526 0.988) 14.938 1.910 ( 8.201 6.294 1.266) 10.415 1.934 ( 5.732 5.955 -3.047) 8.809 2.068 ( -3.931 1.463 -0.920) 4.294 2.192 ( 3.953 -8.091 0.391) 9.013 2.437 ( -5.931 -4.115 1.774) 7.434 2.487 ( -1.499 6.475 -3.963) 7.738 2.559 ( 4.389 -0.777 1.746) 4.787 2.727 ( 1.124 -0.560 -0.366) 1.308 2.830 ( 0.750 -0.002 0.423) 0.861 2.890 ( -0.355 -12.157 3.345) 12.614 3.666 ( -2.402 8.157 -0.450) 8.515 3.714 ( 2.092 -2.449 0.204) 3.227 3.805 ( -3.078 2.117 -0.459) 3.764 3.947 ( 3.839 -7.754 0.063) 8.653 5.288 ( -2.607 5.531 -0.123) 6.116 5.430 ( 2.713 -5.436 0.184) 6.078 5.769 ( -2.030 3.416 0.061) 3.974 5.814 ( -0.075 -0.169 0.029) 0.187 5.879 ( -2.342 4.392 0.089) 4.979 6.038 ( 0.294 0.705 -0.220) 0.795 6.155 ( 2.184 -2.529 -0.415) 3.367 6.161 ( 0.314 -1.471 0.223) 1.521 6.249 ( 0.426 -0.732 -0.020) 0.847 6.409 ( -3.163 4.135 0.305) 5.215 6.510 ( 1.583 -0.958 -0.326) 1.879 6.632 ( -0.361 1.712 -0.139) 1.755 6.678 ( 1.715 -2.934 -0.138) 3.401 6.725 ( 0.291 0.204 -0.049) 0.359 6.737 ( -0.066 -0.492 0.037) 0.498 6.751 ( 1.443 -0.728 -0.483) 1.687 6.782 ( -1.032 1.181 -0.017) 1.568 6.826 ( 1.416 -0.914 -0.367) 1.725======================= Grid point 100 (39/65) =======================q-point: (-0.12 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.542 ( 0.341 0.326 1.840) 1.899 1.195 ( -5.291 0.739 -1.107) 5.456 1.331 ( 1.313 1.951 0.931) 2.530 1.460 ( -9.690 -1.466 3.552) 10.424 1.956 ( -5.882 1.624 -3.683) 7.127 2.046 ( 9.670 -3.854 -5.023) 11.558 2.075 ( 2.803 2.820 0.340) 3.990 2.184 ( -18.376 2.312 2.244) 18.656 2.350 ( 10.730 4.579 4.448) 12.486 2.365 ( -1.070 -7.141 0.882) 7.274 2.707 ( -0.359 -1.182 -2.784) 3.046 2.795 ( 7.385 4.835 -1.963) 9.043 2.830 ( 1.002 1.035 0.293) 1.470 2.930 ( 8.210 -7.737 4.536) 12.159 3.646 ( -2.041 -0.922 0.352) 2.267 3.705 ( 0.916 -1.787 -2.753) 3.408 3.819 ( 3.776 3.367 1.716) 5.342 4.063 ( 9.740 0.173 0.466) 9.753 5.219 ( -6.340 -0.068 -0.154) 6.342 5.434 ( -2.058 -0.217 0.086) 2.072 5.731 ( -4.617 -0.102 0.019) 4.618 5.752 ( -3.336 -0.052 0.021) 3.337 5.849 ( -4.898 -0.217 -0.014) 4.903 6.030 ( -1.545 0.309 -0.339) 1.611 6.111 ( -1.004 0.060 -0.126) 1.013 6.201 ( -2.693 0.099 -0.025) 2.695 6.261 ( 2.775 0.002 0.075) 2.776 6.417 ( 5.497 -0.066 0.109) 5.499 6.528 ( -1.875 0.269 -0.266) 1.913 6.644 ( -0.300 -0.281 -0.351) 0.540 6.681 ( -1.351 0.839 -0.099) 1.594 6.726 ( 1.450 -0.268 -0.105) 1.479 6.731 ( 1.274 0.586 0.067) 1.404 6.774 ( 1.727 -1.206 -0.572) 2.182 6.796 ( 2.005 1.795 0.217) 2.700 6.869 ( 2.837 0.420 -0.325) 2.886======================= Grid point 105 (40/65) =======================q-point: ( 0.50 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.745 ( -0.000 7.194 3.176) 7.864 1.054 ( 0.000 14.123 2.044) 14.270 1.279 ( -0.000 -6.957 0.229) 6.960 1.649 ( -0.000 -13.768 0.477) 13.776 1.769 ( -0.000 -2.361 1.545) 2.821 1.827 ( 0.000 9.342 1.083) 9.405 2.028 ( 0.000 -1.198 -0.624) 1.351 2.267 ( -0.000 -4.334 1.585) 4.615 2.391 ( 0.000 -0.177 -5.708) 5.710 2.628 ( 0.000 5.991 -0.304) 5.998 2.660 ( -0.000 -0.986 2.883) 3.047 2.737 ( -0.000 -5.605 -1.570) 5.820 2.908 ( -0.000 0.617 0.313) 0.692 3.120 ( 0.000 7.483 -0.413) 7.494 3.625 ( -0.000 -9.597 -2.143) 9.833 3.781 ( -0.000 -13.387 4.631) 14.165 3.852 ( -0.000 -3.293 -0.698) 3.366 4.165 ( -0.000 -6.701 -0.019) 6.701 5.143 ( 0.000 3.498 -0.191) 3.503 5.421 ( 0.000 11.345 -0.177) 11.346 5.679 ( 0.000 4.697 -0.024) 4.697 5.713 ( 0.000 1.950 -0.190) 1.959 5.777 ( 0.000 2.509 -0.029) 2.509 5.989 ( 0.000 2.222 -0.178) 2.230 6.125 ( 0.000 4.193 0.106) 4.195 6.138 ( 0.000 3.320 -0.316) 3.335 6.310 ( -0.000 -4.162 0.104) 4.163 6.437 ( -0.000 -4.923 -0.031) 4.923 6.539 ( -0.000 -1.163 -0.156) 1.174 6.551 ( -0.000 0.077 0.065) 0.101 6.661 ( 0.000 4.853 0.034) 4.853 6.735 ( -0.000 -1.524 0.035) 1.524 6.763 ( -0.000 -1.763 -0.471) 1.825 6.785 ( -0.000 -2.680 0.075) 2.681 6.829 ( -0.000 -1.650 0.162) 1.658 6.855 ( -0.000 -3.249 0.107) 3.251======================= Grid point 106 (41/65) =======================q-point: ( 0.62 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.756 ( -9.139 3.269 0.939) 9.752 1.148 ( -0.501 -2.675 0.299) 2.738 1.306 ( 7.478 3.072 1.296) 8.187 1.576 ( 8.100 -5.918 -0.561) 10.047 1.770 ( 0.779 -1.874 1.429) 2.482 1.917 ( -0.654 4.858 -0.331) 4.913 2.046 ( 0.991 -0.071 1.008) 1.415 2.231 ( 1.601 -0.697 2.261) 2.857 2.351 ( -2.081 0.750 -4.580) 5.086 2.604 ( -4.128 -2.036 1.721) 4.914 2.667 ( -1.711 -0.744 -2.889) 3.439 2.717 ( 0.399 2.882 1.176) 3.138 2.832 ( -5.170 -2.506 0.617) 5.778 3.186 ( -5.175 3.531 -2.303) 6.675 3.521 ( 5.104 -7.591 -0.792) 9.182 3.731 ( 0.329 -3.887 4.125) 5.677 3.803 ( -1.692 -1.228 -1.677) 2.680 4.084 ( -3.584 -4.606 -0.054) 5.836 5.193 ( 2.878 2.487 -0.102) 3.805 5.499 ( -2.594 5.597 -0.154) 6.171 5.712 ( 1.559 0.382 -0.056) 1.606 5.758 ( 3.055 3.686 -0.053) 4.788 5.813 ( 2.811 -0.125 -0.097) 2.815 6.012 ( 0.650 1.328 0.060) 1.480 6.150 ( -1.570 4.538 0.038) 4.802 6.200 ( 0.929 2.550 0.004) 2.714 6.266 ( -1.099 -1.714 0.039) 2.036 6.375 ( 0.998 -6.295 0.024) 6.373 6.516 ( -0.058 -0.851 0.035) 0.854 6.588 ( 2.157 0.780 -0.002) 2.294 6.706 ( -0.164 3.472 0.238) 3.484 6.730 ( 0.001 0.314 0.041) 0.316 6.742 ( -2.070 -1.470 0.155) 2.543 6.756 ( 0.432 -1.026 -0.271) 1.145 6.785 ( -2.074 -1.908 0.426) 2.850 6.838 ( 0.168 -2.083 0.166) 2.097======================= Grid point 107 (42/65) =======================q-point: (-0.25 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.550 ( -10.456 -2.270 -0.446) 10.709 1.181 ( 3.788 1.659 0.520) 4.169 1.349 ( -1.363 -2.462 -0.232) 2.824 1.726 ( 9.399 -9.693 -3.373) 13.917 1.880 ( 4.768 7.499 2.624) 9.266 1.899 ( 0.571 5.876 1.978) 6.226 2.040 ( 0.948 -3.222 1.022) 3.510 2.242 ( -9.596 3.150 -3.448) 10.672 2.382 ( 11.118 -0.649 3.685) 11.731 2.479 ( -6.236 -5.190 0.224) 8.116 2.620 ( -1.384 4.671 -4.172) 6.414 2.719 ( -1.359 -0.392 0.308) 1.448 2.803 ( 0.788 -1.092 2.603) 2.931 2.964 ( -13.870 -2.956 -3.235) 14.546 3.639 ( 6.270 0.422 1.688) 6.507 3.734 ( 0.318 1.497 -1.394) 2.070 3.791 ( 3.043 -1.990 0.940) 3.756 3.953 ( -8.210 0.165 -0.404) 8.222 5.286 ( 5.970 0.349 0.086) 5.981 5.434 ( -6.100 -0.249 -0.130) 6.107 5.770 ( 3.924 -0.040 -0.047) 3.924 5.815 ( -0.200 -0.104 -0.014) 0.225 5.881 ( 4.881 0.116 -0.068) 4.883 6.034 ( 0.757 0.460 0.150) 0.898 6.147 ( -2.901 -0.085 0.329) 2.921 6.165 ( -1.546 0.172 -0.172) 1.565 6.248 ( -0.824 0.005 0.009) 0.824 6.415 ( 5.292 -0.545 -0.245) 5.326 6.504 ( -1.761 0.706 0.268) 1.916 6.630 ( 1.817 0.393 0.108) 1.862 6.676 ( -3.090 0.029 0.082) 3.091 6.724 ( 0.184 0.304 0.069) 0.362 6.737 ( -0.345 -1.155 0.013) 1.206 6.743 ( -0.706 1.294 0.356) 1.516 6.783 ( 1.858 -0.015 -0.109) 1.861 6.819 ( -1.281 0.540 0.284) 1.419======================= Grid point 108 (43/65) =======================q-point: (-0.12 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.525 ( 4.654 8.062 0.000) 9.309 1.264 ( -2.297 -3.976 -0.000) 4.592 1.268 ( 1.534 2.654 0.000) 3.066 1.712 ( -5.528 -9.575 -0.000) 11.056 1.803 ( 0.586 1.015 0.000) 1.172 2.033 ( -1.628 -2.819 -0.000) 3.255 2.043 ( -0.413 -0.716 0.000) 0.827 2.275 ( 7.342 12.717 -0.000) 14.685 2.345 ( -3.211 -5.562 0.000) 6.422 2.520 ( -0.091 -0.158 -0.000) 0.182 2.645 ( -2.162 -3.745 -0.000) 4.325 2.706 ( -0.268 -0.465 0.000) 0.537 2.746 ( 3.978 6.890 -0.000) 7.956 2.855 ( 0.665 1.152 -0.000) 1.330 3.651 ( -1.955 -3.386 -0.000) 3.909 3.727 ( -4.175 -7.231 0.000) 8.350 3.805 ( 2.783 4.820 -0.000) 5.566 3.959 ( 3.884 6.727 -0.000) 7.768 5.291 ( -3.148 -5.452 -0.000) 6.295 5.426 ( 3.022 5.234 -0.000) 6.044 5.768 ( -2.023 -3.504 -0.000) 4.046 5.813 ( -0.008 -0.015 -0.000) 0.017 5.877 ( -2.544 -4.407 -0.000) 5.088 6.044 ( -0.042 -0.073 -0.000) 0.085 6.155 ( 0.626 1.084 -0.000) 1.252 6.165 ( 1.896 3.284 -0.000) 3.792 6.249 ( 0.459 0.796 -0.000) 0.919 6.402 ( -2.534 -4.389 -0.000) 5.068 6.517 ( 0.741 1.284 -0.000) 1.483 6.635 ( -0.750 -1.299 -0.000) 1.500 6.682 ( 1.943 3.365 -0.000) 3.886 6.726 ( 0.020 0.034 -0.000) 0.040 6.735 ( 0.192 0.333 -0.000) 0.385 6.763 ( 1.044 1.808 -0.000) 2.087 6.786 ( -0.406 -0.704 -0.000) 0.812 6.834 ( 0.993 1.720 -0.000) 1.986======================= Grid point 115 (44/65) =======================q-point: (-0.38 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.888 ( -0.000 -3.081 -0.632) 3.145 1.112 ( -0.000 -0.591 1.010) 1.170 1.277 ( -0.000 -4.269 0.376) 4.285 1.404 ( 0.000 1.269 -1.369) 1.867 1.770 ( -0.000 -0.431 2.543) 2.580 1.984 ( 0.000 5.467 1.369) 5.636 2.040 ( -0.000 -3.903 -0.562) 3.943 2.206 ( -0.000 -1.736 4.120) 4.471 2.346 ( 0.000 3.116 -5.135) 6.007 2.601 ( 0.000 -1.581 -5.025) 5.268 2.684 ( -0.000 -1.016 3.355) 3.505 2.735 ( -0.000 2.546 1.345) 2.879 2.912 ( 0.000 -0.407 -0.429) 0.591 3.240 ( 0.000 -4.317 -5.875) 7.290 3.398 ( 0.000 5.450 0.408) 5.465 3.718 ( -0.000 -3.457 4.586) 5.743 3.806 ( 0.000 0.190 -1.594) 1.605 4.094 ( 0.000 -0.035 -0.144) 0.148 5.179 ( 0.000 0.187 -0.059) 0.196 5.570 ( 0.000 0.289 -0.239) 0.375 5.695 ( 0.000 -0.012 -0.150) 0.151 5.733 ( 0.000 0.020 -0.013) 0.024 5.789 ( 0.000 0.023 -0.078) 0.081 6.015 ( -0.000 0.329 0.364) 0.490 6.190 ( 0.000 0.193 -0.320) 0.373 6.229 ( -0.000 0.115 0.606) 0.617 6.268 ( -0.000 -0.155 -0.007) 0.155 6.310 ( -0.000 -0.095 0.005) 0.095 6.506 ( -0.000 0.206 0.152) 0.256 6.581 ( -0.000 0.208 0.173) 0.270 6.730 ( -0.000 0.080 0.064) 0.102 6.735 ( -0.000 0.006 0.730) 0.730 6.746 ( 0.000 0.330 -0.220) 0.396 6.755 ( -0.000 0.247 0.619) 0.666 6.810 ( -0.000 -0.038 0.297) 0.299 6.815 ( -0.000 0.000 0.578) 0.578======================= Grid point 116 (45/65) =======================q-point: (-0.25 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.695 ( -8.936 -9.041 -1.321) 12.780 1.166 ( 0.719 2.965 1.095) 3.242 1.254 ( 7.908 -8.000 -0.603) 11.265 1.502 ( 3.195 1.273 -3.293) 4.762 1.838 ( 5.130 4.857 3.940) 8.089 1.982 ( 1.752 -6.216 0.766) 6.503 2.037 ( -1.926 5.493 2.923) 6.514 2.222 ( 2.885 -7.025 0.284) 7.600 2.346 ( -1.543 5.333 -4.878) 7.391 2.541 ( -5.394 -1.907 -1.269) 5.861 2.675 ( -1.036 3.425 1.155) 3.759 2.788 ( 0.503 -0.995 1.994) 2.285 2.803 ( -6.047 2.277 -1.062) 6.548 3.104 ( -5.329 -3.083 -5.145) 8.023 3.560 ( 5.572 8.398 -0.679) 10.101 3.717 ( -0.775 -2.033 4.404) 4.912 3.793 ( -0.747 2.255 -2.081) 3.158 4.079 ( -3.797 4.317 -0.249) 5.755 5.197 ( 2.992 -2.147 0.043) 3.683 5.498 ( -2.776 -5.437 -0.179) 6.107 5.711 ( 1.560 -0.314 -0.090) 1.594 5.758 ( 2.950 -3.576 -0.065) 4.636 5.814 ( 2.934 0.224 -0.072) 2.943 6.023 ( 0.652 -0.620 0.480) 1.020 6.152 ( -1.588 -4.280 0.092) 4.566 6.204 ( 0.915 -2.684 0.185) 2.842 6.264 ( -1.125 1.550 -0.053) 1.916 6.374 ( 0.736 6.424 -0.031) 6.466 6.523 ( 0.079 1.229 0.282) 1.264 6.595 ( 2.302 -0.298 0.275) 2.337 6.716 ( -0.190 -3.223 0.603) 3.285 6.730 ( -0.100 -0.447 0.073) 0.463 6.746 ( -2.566 1.354 0.330) 2.920 6.762 ( 0.693 1.754 -0.098) 1.888 6.790 ( -2.184 1.946 0.718) 3.012 6.846 ( 0.298 2.394 0.532) 2.471======================= Grid point 124 (46/65) =======================q-point: (-0.25 -0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.622 ( -0.000 -15.704 -1.490) 15.774 0.998 ( -0.000 -16.373 0.048) 16.373 1.267 ( 0.000 7.329 0.056) 7.330 1.523 ( 0.000 5.422 -3.635) 6.528 1.842 ( -0.000 -15.561 1.815) 15.666 1.875 ( -0.000 6.984 4.792) 8.470 2.108 ( 0.000 0.023 -0.165) 0.167 2.175 ( 0.000 2.981 -0.342) 3.000 2.381 ( 0.000 7.536 -5.594) 9.385 2.602 ( 0.000 1.406 0.078) 1.408 2.705 ( -0.000 -1.710 4.074) 4.418 2.789 ( 0.000 3.730 -0.328) 3.744 2.879 ( 0.000 -1.917 -0.940) 2.135 3.051 ( 0.000 -1.583 -3.093) 3.475 3.593 ( 0.000 5.642 -2.869) 6.329 3.800 ( -0.000 8.249 4.929) 9.610 3.809 ( 0.000 4.102 -2.728) 4.926 4.160 ( 0.000 6.632 -0.216) 6.636 5.147 ( -0.000 -3.319 -0.039) 3.319 5.421 ( -0.000 -11.242 -0.179) 11.243 5.679 ( -0.000 -4.633 0.001) 4.633 5.713 ( -0.000 -1.641 -0.187) 1.652 5.776 ( -0.000 -2.491 -0.064) 2.492 6.009 ( -0.000 -1.786 0.590) 1.881 6.134 ( -0.000 -4.213 0.481) 4.241 6.139 ( -0.000 -2.771 -0.283) 2.785 6.306 ( 0.000 3.915 -0.028) 3.915 6.443 ( 0.000 5.767 0.192) 5.770 6.550 ( 0.000 1.540 0.271) 1.564 6.557 ( -0.000 -0.821 0.317) 0.880 6.677 ( -0.000 -5.073 0.698) 5.121 6.734 ( 0.000 1.311 -0.014) 1.311 6.770 ( 0.000 2.271 -0.212) 2.281 6.799 ( 0.000 2.717 0.585) 2.779 6.841 ( -0.000 1.369 0.667) 1.523 6.870 ( 0.000 3.490 0.751) 3.570======================= Grid point 153 (47/65) =======================q-point: ( 0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 65Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.353 ( -0.000 0.000 6.588) 6.588 0.353 ( -0.000 0.000 6.588) 6.588 0.688 ( -0.000 0.000 13.741) 13.741 1.680 ( -0.000 0.000 6.906) 6.906 1.680 ( -0.000 0.000 6.906) 6.906 2.320 ( 0.000 -0.000 -3.674) 3.674 2.320 ( 0.000 -0.000 -3.674) 3.674 2.337 ( -0.000 0.000 3.749) 3.749 2.370 ( 0.000 -0.000 -6.746) 6.746 2.370 ( 0.000 -0.000 -6.746) 6.746 2.800 ( 0.000 -0.000 -0.162) 0.162 2.902 ( -0.000 0.000 3.805) 3.805 2.902 ( -0.000 0.000 3.805) 3.805 3.134 ( 0.000 -0.000 -6.607) 6.607 3.871 ( -0.000 0.000 8.213) 8.213 4.286 ( 0.000 -0.000 -5.025) 5.025 4.582 ( -0.000 0.000 0.148) 0.148 4.582 ( -0.000 0.000 0.148) 0.148 4.894 ( -0.000 -0.000 -0.017) 0.017 4.894 ( 0.000 0.000 -0.017) 0.017 5.438 ( -0.000 0.000 0.086) 0.086 5.438 ( -0.000 0.000 0.086) 0.086 5.503 ( -0.000 0.000 0.016) 0.016 5.884 ( 0.000 -0.000 -0.556) 0.556 6.159 ( 0.000 -0.000 -0.666) 0.666 6.159 ( 0.000 -0.000 -0.666) 0.666 6.215 ( 0.000 -0.000 -0.184) 0.184 6.433 ( 0.000 -0.000 -0.159) 0.159 6.433 ( 0.000 -0.000 -0.159) 0.159 6.532 ( -0.000 0.000 0.342) 0.342 6.796 ( -0.000 0.000 0.106) 0.106 6.819 ( 0.000 -0.000 -0.589) 0.589 6.845 ( -0.000 -0.000 -0.115) 0.115 6.845 ( 0.000 0.000 -0.115) 0.115 6.967 ( -0.000 0.000 0.271) 0.271 6.967 ( -0.000 0.000 0.271) 0.271======================= Grid point 154 (48/65) =======================q-point: ( 0.38 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.557 ( 10.829 6.252 3.344) 12.943 0.584 ( 7.654 4.419 8.249) 12.089 0.799 ( 8.440 4.873 5.730) 11.306 1.724 ( -0.821 -0.474 7.856) 7.913 1.748 ( 1.759 1.015 6.264) 6.585 2.210 ( -4.729 -2.730 -1.893) 5.779 2.218 ( -4.673 -2.698 -6.956) 8.804 2.318 ( -2.103 -1.214 1.825) 3.037 2.322 ( -1.919 -1.108 -2.891) 3.643 2.447 ( 5.081 2.933 -6.137) 8.490 2.783 ( -1.104 -0.638 -0.174) 1.287 2.912 ( -1.089 -0.629 2.604) 2.892 2.920 ( -0.272 -0.157 3.484) 3.498 3.061 ( -3.059 -1.766 -5.546) 6.575 3.856 ( -5.464 -3.155 6.910) 9.358 4.078 ( -10.476 -6.048 0.143) 12.097 4.449 ( -10.332 -5.965 0.249) 11.933 4.495 ( -6.749 -3.897 0.179) 7.795 4.949 ( 4.136 2.388 -0.035) 4.776 4.993 ( 7.260 4.192 -0.024) 8.383 5.477 ( 3.305 1.908 0.044) 3.817 5.494 ( 4.398 2.539 -0.045) 5.079 5.555 ( 4.362 2.518 0.019) 5.037 5.897 ( 1.675 0.967 -0.579) 2.019 6.112 ( -1.635 -0.944 -0.561) 1.969 6.133 ( -1.478 -0.853 -0.496) 1.778 6.300 ( 4.905 2.832 -0.370) 5.676 6.460 ( 2.264 1.307 -0.224) 2.624 6.462 ( 2.147 1.240 -0.126) 2.483 6.510 ( -1.583 -0.914 0.205) 1.840 6.759 ( -3.140 -1.813 0.265) 3.636 6.810 ( -0.802 -0.463 -0.417) 1.016 6.828 ( -0.924 -0.534 -0.184) 1.083 6.863 ( 0.408 0.236 -0.838) 0.961 6.940 ( -2.327 -1.344 0.219) 2.696 6.960 ( -0.835 -0.482 -0.114) 0.971======================= Grid point 155 (49/65) =======================q-point: ( 0.50 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.665 ( -0.228 -0.132 7.249) 7.254 0.833 ( 11.917 6.880 1.091) 13.804 1.146 ( 14.808 8.550 -0.377) 17.103 1.726 ( -3.802 -2.195 7.040) 8.297 1.819 ( 1.459 0.843 4.154) 4.483 2.057 ( -6.012 -3.471 -6.453) 9.478 2.094 ( -3.976 -2.295 -1.428) 4.808 2.230 ( -4.109 -2.372 -0.194) 4.748 2.289 ( -1.080 -0.624 1.639) 2.060 2.510 ( 3.425 1.977 -3.485) 5.271 2.762 ( -0.357 -0.206 -0.625) 0.748 2.904 ( -0.591 -0.341 1.173) 1.358 2.916 ( -4.391 -2.535 -3.181) 5.986 2.950 ( -1.063 -0.614 2.525) 2.807 3.762 ( -4.870 -2.812 4.400) 7.140 3.870 ( -9.968 -5.755 0.694) 11.531 4.184 ( -11.805 -6.815 -0.287) 13.634 4.322 ( -8.147 -4.704 0.215) 9.410 5.049 ( 4.450 2.569 -0.028) 5.138 5.189 ( 9.778 5.646 0.024) 11.291 5.573 ( 4.910 2.835 -0.017) 5.670 5.612 ( 5.572 3.217 -0.049) 6.434 5.678 ( 5.802 3.350 0.041) 6.699 5.946 ( 2.748 1.587 -0.626) 3.234 6.096 ( 0.518 0.299 -0.467) 0.759 6.100 ( -0.764 -0.441 -0.104) 0.888 6.381 ( 0.280 0.162 -0.103) 0.339 6.441 ( -0.477 -0.276 -0.168) 0.576 6.518 ( 2.609 1.506 -0.324) 3.030 6.566 ( 4.887 2.822 -0.448) 5.661 6.659 ( -5.551 -3.205 0.095) 6.411 6.776 ( -1.861 -1.074 -0.017) 2.149 6.796 ( -2.282 -1.318 -0.115) 2.638 6.847 ( -1.252 -0.723 -0.637) 1.580 6.884 ( -2.111 -1.219 -0.179) 2.445 6.928 ( -1.854 -1.070 -0.490) 2.196======================= Grid point 156 (50/65) =======================q-point: ( 0.62 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.756 ( 5.731 3.309 2.503) 7.074 1.095 ( 10.981 6.340 0.131) 12.680 1.286 ( -3.417 -1.973 -0.428) 3.968 1.611 ( -9.949 -5.744 2.469) 11.750 1.891 ( -4.414 -2.548 -3.688) 6.291 1.900 ( 5.784 3.340 -1.294) 6.803 2.043 ( -0.192 -0.111 -0.484) 0.532 2.181 ( -0.884 -0.510 3.454) 3.602 2.311 ( 2.742 1.583 -0.086) 3.168 2.539 ( -1.460 -0.843 0.902) 1.912 2.758 ( 0.393 0.227 -1.539) 1.605 2.764 ( -4.641 -2.679 -2.010) 5.723 2.904 ( 0.080 0.046 0.377) 0.388 3.014 ( 3.901 2.252 4.412) 6.305 3.596 ( -13.664 -7.889 0.195) 15.779 3.721 ( -1.205 -0.696 3.421) 3.693 3.967 ( -6.617 -3.821 -2.676) 8.096 4.159 ( -5.819 -3.360 0.216) 6.723 5.137 ( 3.126 1.805 0.037) 3.610 5.413 ( 9.619 5.554 0.149) 11.109 5.678 ( 4.044 2.335 -0.006) 4.670 5.705 ( 1.635 0.944 0.148) 1.894 5.774 ( 2.104 1.215 0.067) 2.430 6.000 ( 2.081 1.201 -0.581) 2.472 6.123 ( 2.869 1.656 0.288) 3.325 6.139 ( 3.972 2.293 -0.462) 4.610 6.311 ( -3.540 -2.044 0.031) 4.087 6.443 ( -4.254 -2.456 -0.268) 4.919 6.542 ( -0.983 -0.568 -0.272) 1.167 6.559 ( -0.091 -0.052 -0.252) 0.273 6.680 ( 4.901 2.830 -0.739) 5.707 6.736 ( -1.086 -0.627 -0.017) 1.254 6.746 ( -1.352 -0.781 0.238) 1.580 6.804 ( -1.994 -1.151 -0.659) 2.394 6.849 ( -1.021 -0.589 -0.664) 1.353 6.872 ( -2.690 -1.553 -0.634) 3.170======================= Grid point 157 (51/65) =======================q-point: (-0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.870 ( -2.815 -1.625 1.064) 3.420 1.138 ( -1.158 -0.669 -1.566) 2.060 1.283 ( -3.355 -1.937 -0.108) 3.875 1.380 ( -1.316 -0.760 0.768) 1.703 1.829 ( 0.589 0.340 -3.193) 3.265 2.004 ( 0.642 0.371 -0.007) 0.741 2.056 ( 3.405 1.966 -2.647) 4.740 2.235 ( 2.897 1.673 5.779) 6.677 2.297 ( -7.517 -4.340 -4.483) 9.769 2.501 ( 2.655 1.533 4.518) 5.460 2.742 ( 1.434 0.828 0.462) 1.719 2.747 ( -0.308 -0.178 -2.736) 2.759 2.903 ( -0.629 -0.363 0.418) 0.837 3.118 ( -2.649 -1.529 6.191) 6.905 3.402 ( 2.408 1.390 -0.091) 2.782 3.742 ( 0.871 0.503 2.554) 2.745 3.834 ( -3.166 -1.828 -4.583) 5.862 4.090 ( -0.042 -0.025 0.206) 0.211 5.178 ( 0.228 0.132 0.083) 0.276 5.565 ( 0.315 0.182 0.327) 0.489 5.692 ( 0.007 0.004 0.199) 0.199 5.733 ( 0.022 0.013 0.017) 0.031 5.787 ( 0.033 0.019 0.109) 0.115 6.024 ( 0.394 0.227 -0.478) 0.659 6.182 ( 0.236 0.136 0.461) 0.536 6.244 ( 0.216 0.125 -0.865) 0.900 6.268 ( -0.191 -0.110 0.009) 0.221 6.311 ( -0.207 -0.120 -0.004) 0.239 6.509 ( 0.235 0.136 -0.179) 0.325 6.585 ( 0.263 0.152 -0.203) 0.365 6.732 ( 0.144 0.083 -0.077) 0.183 6.740 ( 0.356 0.206 0.295) 0.506 6.753 ( -0.097 -0.056 -1.099) 1.105 6.770 ( 0.351 0.202 -0.822) 0.916 6.817 ( 0.026 0.015 -0.461) 0.462 6.829 ( 0.014 0.008 -0.847) 0.847======================= Grid point 162 (52/65) =======================q-point: ( 0.38 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.520 ( -0.000 10.225 4.323) 11.101 0.682 ( -0.000 11.759 6.647) 13.507 0.824 ( -0.000 5.223 4.063) 6.617 1.762 ( -0.000 -0.970 7.066) 7.132 1.794 ( -0.000 -0.049 7.678) 7.678 2.156 ( -0.000 -8.747 -2.397) 9.070 2.189 ( 0.000 -3.910 -6.222) 7.348 2.347 ( -0.000 -1.097 1.819) 2.124 2.361 ( 0.000 4.257 -7.516) 8.638 2.376 ( 0.000 3.777 -1.879) 4.218 2.770 ( -0.000 -3.186 0.480) 3.222 2.920 ( -0.000 -1.730 2.578) 3.105 2.947 ( -0.000 -0.900 1.849) 2.056 3.037 ( 0.000 -1.711 -4.233) 4.566 3.896 ( -0.000 -7.112 5.704) 9.116 4.083 ( -0.000 -9.447 -0.663) 9.470 4.440 ( -0.000 -13.146 0.315) 13.149 4.499 ( -0.000 -7.587 0.110) 7.588 4.955 ( 0.000 4.959 -0.136) 4.961 4.990 ( 0.000 8.562 0.023) 8.562 5.478 ( 0.000 3.802 0.013) 3.802 5.493 ( 0.000 5.184 -0.093) 5.185 5.555 ( 0.000 5.084 0.012) 5.084 5.893 ( 0.000 1.760 -0.492) 1.827 6.104 ( -0.000 -2.040 -0.411) 2.081 6.140 ( 0.000 -1.197 -0.604) 1.341 6.292 ( 0.000 5.350 -0.242) 5.355 6.458 ( 0.000 2.501 -0.182) 2.507 6.459 ( 0.000 2.150 -0.086) 2.152 6.512 ( -0.000 -1.889 0.174) 1.897 6.758 ( -0.000 -3.802 0.278) 3.812 6.811 ( 0.000 -0.133 -0.479) 0.497 6.834 ( -0.000 -1.378 -0.238) 1.398 6.850 ( 0.000 0.119 -0.611) 0.622 6.943 ( -0.000 -2.777 0.172) 2.782 6.955 ( -0.000 -1.528 0.095) 1.531======================= Grid point 163 (53/65) =======================q-point: ( 0.50 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.721 ( -0.858 -1.167 6.816) 6.968 0.765 ( 8.037 9.604 2.301) 12.733 1.044 ( 8.880 16.695 -0.772) 18.926 1.782 ( -2.476 -4.638 6.873) 8.653 1.826 ( 0.838 -1.809 4.601) 5.015 2.036 ( -1.491 -7.851 -3.358) 8.668 2.101 ( -1.604 -1.899 -3.542) 4.327 2.291 ( -3.374 -2.608 0.713) 4.324 2.344 ( -3.853 3.695 -2.513) 5.900 2.446 ( 4.160 3.975 -2.845) 6.418 2.737 ( -0.219 -3.808 0.786) 3.894 2.893 ( -1.566 -3.333 0.472) 3.712 2.918 ( -1.382 -3.893 -0.848) 4.217 3.011 ( -0.607 2.922 -0.049) 2.985 3.815 ( -3.297 -7.183 3.360) 8.588 3.955 ( -5.654 -5.894 0.781) 8.205 4.220 ( -7.339 -15.671 0.003) 17.304 4.392 ( -4.289 -7.339 0.173) 8.502 5.016 ( 2.314 4.572 -0.097) 5.126 5.138 ( 5.407 9.481 -0.013) 10.915 5.544 ( 2.687 4.711 -0.010) 5.423 5.581 ( 3.375 6.058 -0.126) 6.936 5.643 ( 3.347 5.879 0.017) 6.764 5.924 ( 1.498 2.277 -0.446) 2.762 6.087 ( 0.015 -0.454 -0.270) 0.529 6.113 ( -0.917 -0.598 -0.339) 1.146 6.370 ( 2.757 4.417 -0.279) 5.214 6.441 ( -1.968 -3.838 0.165) 4.317 6.511 ( 2.187 3.686 -0.260) 4.294 6.525 ( 1.972 2.931 -0.189) 3.538 6.689 ( -2.918 -5.324 0.150) 6.073 6.798 ( -1.266 -0.677 -0.066) 1.437 6.809 ( -0.737 -1.330 -0.328) 1.555 6.838 ( -0.297 -1.763 -0.492) 1.854 6.895 ( -1.855 -3.400 0.077) 3.873 6.932 ( -0.682 -1.946 -0.178) 2.070======================= Grid point 164 (54/65) =======================q-point: ( 0.62 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.714 ( 1.089 -1.825 2.772) 3.493 1.032 ( 7.684 11.098 0.096) 13.499 1.303 ( 4.075 7.642 -0.142) 8.662 1.661 ( -3.819 -9.501 2.641) 10.575 1.840 ( 1.069 -1.651 -0.137) 1.972 1.938 ( -3.717 -1.438 -2.213) 4.558 2.081 ( -1.280 4.343 -1.252) 4.698 2.207 ( -1.317 -3.154 1.348) 3.674 2.303 ( -1.583 -0.380 0.710) 1.776 2.537 ( 3.012 3.399 -0.428) 4.562 2.699 ( 0.485 -5.268 0.544) 5.318 2.796 ( -3.657 -3.891 -2.002) 5.703 2.872 ( -0.253 -2.535 0.049) 2.548 3.058 ( 0.304 4.730 2.028) 5.155 3.711 ( -5.786 -5.557 -0.614) 8.046 3.786 ( -7.131 -4.639 4.343) 9.552 3.967 ( -4.373 -11.189 -2.294) 12.230 4.227 ( -6.689 -6.286 0.094) 9.180 5.111 ( 3.421 4.185 -0.002) 5.406 5.331 ( 7.048 7.689 0.072) 10.431 5.646 ( 3.559 4.395 -0.000) 5.656 5.693 ( 2.688 4.178 0.041) 4.968 5.754 ( 3.352 4.293 0.034) 5.447 5.974 ( 2.132 1.938 -0.445) 2.916 6.095 ( 1.194 0.506 -0.035) 1.297 6.122 ( 1.648 2.826 -0.118) 3.273 6.345 ( -3.721 -3.949 0.071) 5.427 6.456 ( 1.972 2.425 -0.289) 3.139 6.537 ( -2.530 -3.428 -0.102) 4.262 6.583 ( 0.190 1.135 -0.322) 1.195 6.628 ( 3.167 2.544 -0.291) 4.073 6.757 ( -2.323 -1.351 0.076) 2.689 6.768 ( -1.965 -1.399 0.200) 2.420 6.804 ( -0.892 -2.706 -0.451) 2.885 6.836 ( -0.697 -3.057 -0.479) 3.172 6.893 ( -1.639 -1.725 -0.387) 2.410======================= Grid point 165 (55/65) =======================q-point: (-0.25 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.759 ( 6.282 -7.036 0.651) 9.455 1.159 ( -1.048 -1.634 -0.836) 2.114 1.320 ( -2.024 6.923 -0.034) 7.213 1.559 ( -9.881 3.524 0.846) 10.525 1.809 ( -0.769 -1.171 -2.169) 2.582 1.930 ( 5.756 1.253 -1.224) 6.016 2.056 ( -2.830 0.190 -0.124) 2.839 2.254 ( 1.736 2.430 2.812) 4.102 2.309 ( 1.875 1.556 -3.439) 4.214 2.554 ( -3.435 -1.945 4.375) 5.893 2.678 ( 2.445 -6.266 -1.404) 6.871 2.726 ( 1.567 0.274 -0.174) 1.601 2.846 ( 0.319 -3.471 -0.784) 3.573 3.111 ( 1.764 -3.859 4.772) 6.386 3.519 ( -8.285 2.769 -0.311) 8.741 3.753 ( 0.175 -0.288 2.857) 2.876 3.818 ( -2.593 -4.944 -4.046) 6.895 4.083 ( -2.369 -5.430 0.079) 5.925 5.192 ( 0.763 3.877 0.042) 3.952 5.495 ( 6.016 0.651 0.219) 6.055 5.710 ( -0.524 1.579 0.110) 1.668 5.757 ( 1.656 4.573 0.076) 4.865 5.811 ( -1.474 2.341 0.114) 2.769 6.016 ( 1.043 1.185 -0.382) 1.624 6.150 ( 4.389 0.994 0.060) 4.501 6.203 ( 2.379 2.299 -0.256) 3.318 6.266 ( -1.000 -1.935 0.007) 2.179 6.376 ( -5.991 -2.576 -0.030) 6.522 6.519 ( -0.694 -0.441 -0.211) 0.849 6.590 ( -0.221 2.237 -0.180) 2.255 6.715 ( 3.228 1.202 -0.595) 3.496 6.731 ( 0.563 0.250 -0.091) 0.623 6.743 ( 0.106 -0.760 0.177) 0.787 6.756 ( -0.816 -1.889 -0.329) 2.083 6.797 ( -0.685 -2.756 -0.769) 2.942 6.844 ( -1.583 -0.974 -0.470) 1.917======================= Grid point 171 (56/65) =======================q-point: ( 0.50 0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.746 ( -0.000 -4.009 4.465) 6.001 0.801 ( 0.000 13.319 2.554) 13.561 1.152 ( 0.000 17.545 -1.059) 17.577 1.814 ( -0.000 -2.495 5.271) 5.831 1.824 ( -0.000 -4.588 4.878) 6.696 1.926 ( -0.000 -11.806 -1.572) 11.910 2.059 ( 0.000 -2.810 -2.845) 3.998 2.333 ( 0.000 1.923 -6.507) 6.785 2.333 ( -0.000 -2.187 1.280) 2.534 2.476 ( 0.000 8.035 -1.271) 8.135 2.717 ( -0.000 -2.911 1.862) 3.455 2.856 ( -0.000 -6.682 -0.870) 6.738 2.913 ( -0.000 -0.950 0.804) 1.245 3.027 ( 0.000 2.510 -0.909) 2.670 3.779 ( -0.000 -8.297 2.037) 8.543 3.943 ( -0.000 -6.114 -0.513) 6.135 4.133 ( -0.000 -17.999 1.323) 18.048 4.328 ( -0.000 -9.330 -0.038) 9.330 5.054 ( 0.000 5.145 -0.233) 5.150 5.191 ( 0.000 11.559 -0.077) 11.560 5.573 ( 0.000 5.624 -0.028) 5.624 5.615 ( 0.000 6.746 -0.188) 6.749 5.679 ( 0.000 6.752 -0.016) 6.752 5.935 ( 0.000 2.846 -0.189) 2.852 6.085 ( 0.000 0.464 -0.021) 0.465 6.110 ( 0.000 -0.567 -0.491) 0.750 6.378 ( 0.000 1.382 -0.037) 1.382 6.434 ( -0.000 -1.636 0.164) 1.644 6.513 ( 0.000 2.887 -0.110) 2.889 6.554 ( 0.000 4.769 0.014) 4.769 6.658 ( -0.000 -6.421 0.153) 6.423 6.788 ( -0.000 -2.749 -0.315) 2.767 6.795 ( -0.000 -1.391 -0.290) 1.421 6.830 ( -0.000 -1.636 -0.011) 1.636 6.877 ( -0.000 -3.424 0.108) 3.426 6.914 ( -0.000 -2.637 0.158) 2.642======================= Grid point 172 (57/65) =======================q-point: ( 0.62 0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.726 ( -2.137 -0.787 1.679) 2.829 1.022 ( 6.978 12.027 1.132) 13.950 1.306 ( 4.049 6.921 -0.369) 8.027 1.677 ( -6.820 -7.832 0.949) 10.429 1.820 ( -0.308 -2.063 1.792) 2.750 1.906 ( 3.790 -3.867 0.897) 5.488 2.063 ( 4.185 -0.320 0.456) 4.222 2.238 ( -4.921 -1.500 -1.444) 5.344 2.334 ( -1.254 -0.805 -2.733) 3.113 2.544 ( 0.532 6.568 -0.824) 6.641 2.687 ( -2.410 -2.699 1.791) 4.037 2.780 ( -0.942 -5.603 -0.414) 5.696 2.872 ( -2.464 -1.807 0.087) 3.057 3.086 ( 2.336 4.501 -0.793) 5.133 3.700 ( -1.137 -7.928 0.488) 8.024 3.855 ( -2.439 -5.195 -1.608) 5.960 3.913 ( -6.111 -13.460 2.235) 14.950 4.228 ( -2.195 -8.941 0.039) 9.207 5.113 ( 1.741 5.091 -0.144) 5.382 5.333 ( 3.012 10.077 -0.092) 10.518 5.646 ( 2.029 5.305 -0.012) 5.679 5.694 ( 2.109 4.535 -0.134) 5.004 5.755 ( 2.007 5.120 -0.037) 5.499 5.970 ( 0.810 2.649 -0.017) 2.770 6.094 ( -0.083 1.351 0.029) 1.354 6.123 ( 1.460 2.777 -0.183) 3.142 6.346 ( -1.567 -5.287 0.042) 5.515 6.453 ( 1.361 3.058 0.004) 3.347 6.536 ( -1.676 -4.252 0.048) 4.570 6.579 ( 1.210 1.159 0.067) 1.677 6.625 ( 0.779 3.352 0.077) 3.442 6.759 ( -0.116 -2.926 -0.054) 2.929 6.774 ( -0.532 -2.018 -0.375) 2.120 6.797 ( -1.354 -2.034 0.149) 2.448 6.829 ( -2.153 -2.806 0.279) 3.548 6.888 ( -0.352 -2.471 0.102) 2.498======================= Grid point 173 (58/65) =======================q-point: ( 0.75 0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 134Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.657 ( -3.437 -5.953 0.000) 6.874 1.153 ( 0.829 1.436 -0.000) 1.658 1.398 ( -0.012 -0.021 0.000) 0.024 1.648 ( 5.448 9.436 -0.000) 10.896 1.815 ( 0.233 0.404 -0.000) 0.467 1.894 ( -1.797 -3.112 -0.000) 3.594 2.125 ( -1.974 -3.419 -0.000) 3.948 2.220 ( 4.179 7.238 0.000) 8.358 2.263 ( -0.883 -1.528 -0.000) 1.765 2.594 ( 0.575 0.996 -0.000) 1.150 2.597 ( -3.418 -5.921 -0.000) 6.837 2.725 ( -0.880 -1.525 -0.000) 1.761 2.832 ( -0.641 -1.110 -0.000) 1.282 3.088 ( -3.395 -5.881 -0.000) 6.791 3.616 ( -0.495 -0.856 -0.001) 0.989 3.756 ( -2.329 -4.039 -0.004) 4.662 3.799 ( -0.665 -1.149 0.002) 1.327 4.075 ( -5.119 -8.866 -0.000) 10.238 5.210 ( 3.180 5.508 -0.000) 6.360 5.438 ( 1.200 2.079 -0.000) 2.401 5.733 ( 2.358 4.084 -0.000) 4.716 5.754 ( 1.719 2.978 -0.000) 3.439 5.848 ( 2.490 4.312 -0.000) 4.979 6.009 ( 1.096 1.898 -0.000) 2.191 6.109 ( 0.591 1.024 -0.000) 1.182 6.196 ( 1.359 2.354 -0.000) 2.718 6.266 ( -1.468 -2.543 -0.000) 2.936 6.423 ( -2.563 -4.440 -0.000) 5.127 6.512 ( 1.012 1.753 -0.000) 2.024 6.624 ( 0.503 0.871 -0.000) 1.006 6.674 ( 0.890 1.542 -0.000) 1.781 6.727 ( -0.870 -1.507 -0.000) 1.740 6.730 ( -0.597 -1.034 -0.000) 1.194 6.767 ( -0.835 -1.446 -0.000) 1.669 6.780 ( -0.664 -1.150 0.000) 1.328 6.852 ( -1.267 -2.195 -0.000) 2.535======================= Grid point 181 (59/65) =======================q-point: ( 0.62 0.62 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.781 ( 0.000 5.290 0.234) 5.295 1.086 ( 0.000 13.204 1.074) 13.248 1.281 ( -0.000 -5.173 0.090) 5.174 1.640 ( -0.000 -14.467 -0.869) 14.493 1.824 ( -0.000 -3.097 3.293) 4.520 1.862 ( -0.000 5.563 2.271) 6.009 2.030 ( -0.000 1.150 0.597) 1.295 2.273 ( 0.000 0.786 -5.759) 5.812 2.294 ( -0.000 -2.546 1.309) 2.863 2.588 ( 0.000 3.217 -3.203) 4.539 2.717 ( -0.000 -0.491 2.632) 2.678 2.734 ( -0.000 -4.227 1.001) 4.344 2.909 ( 0.000 0.127 -0.173) 0.214 3.087 ( 0.000 6.472 -2.857) 7.075 3.600 ( -0.000 -13.895 -0.549) 13.905 3.791 ( 0.000 -4.070 -3.099) 5.115 3.895 ( -0.000 -8.987 4.443) 10.026 4.163 ( -0.000 -6.723 -0.166) 6.725 5.139 ( 0.000 3.591 -0.161) 3.595 5.417 ( 0.000 11.244 -0.226) 11.247 5.678 ( 0.000 4.697 -0.011) 4.697 5.709 ( 0.000 2.002 -0.247) 2.017 5.776 ( 0.000 2.472 -0.070) 2.473 5.991 ( 0.000 2.408 0.310) 2.428 6.130 ( 0.000 4.394 0.406) 4.413 6.130 ( 0.000 3.433 -0.422) 3.459 6.311 ( -0.000 -4.175 0.044) 4.175 6.438 ( -0.000 -4.766 0.187) 4.770 6.538 ( -0.000 -1.068 0.109) 1.073 6.554 ( -0.000 -0.148 0.230) 0.273 6.667 ( 0.000 5.213 0.531) 5.240 6.736 ( -0.000 -1.430 0.017) 1.430 6.753 ( -0.000 -1.568 -0.479) 1.639 6.792 ( -0.000 -2.460 0.563) 2.523 6.836 ( -0.000 -1.467 0.556) 1.569 6.861 ( -0.000 -3.174 0.457) 3.206======================= Grid point 230 (60/65) =======================q-point: ( 0.38 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.450 ( -0.000 0.000 3.264) 3.264 0.450 ( -0.000 0.000 3.264) 3.264 0.896 ( -0.000 0.000 7.318) 7.318 1.833 ( -0.000 0.000 8.306) 8.306 1.833 ( -0.000 0.000 8.306) 8.306 2.223 ( 0.000 -0.000 -7.611) 7.611 2.223 ( 0.000 -0.000 -7.611) 7.611 2.261 ( 0.000 -0.000 -2.491) 2.491 2.261 ( 0.000 -0.000 -2.491) 2.491 2.403 ( -0.000 0.000 2.688) 2.688 2.797 ( 0.000 -0.000 -0.115) 0.115 2.961 ( -0.000 0.000 2.108) 2.108 2.961 ( -0.000 0.000 2.108) 2.108 3.038 ( 0.000 -0.000 -3.156) 3.156 4.007 ( -0.000 0.000 5.644) 5.644 4.186 ( 0.000 -0.000 -4.873) 4.873 4.585 ( -0.000 0.000 0.103) 0.103 4.585 ( -0.000 0.000 0.103) 0.103 4.894 ( 0.000 -0.000 -0.016) 0.016 4.894 ( 0.000 0.000 -0.016) 0.016 5.439 ( -0.000 0.000 0.055) 0.055 5.439 ( -0.000 0.000 0.055) 0.055 5.503 ( -0.000 0.000 0.013) 0.013 5.874 ( 0.000 -0.000 -0.404) 0.404 6.147 ( 0.000 -0.000 -0.473) 0.473 6.147 ( 0.000 -0.000 -0.473) 0.473 6.212 ( 0.000 -0.000 -0.127) 0.127 6.431 ( 0.000 -0.000 -0.110) 0.110 6.431 ( 0.000 -0.000 -0.110) 0.110 6.538 ( -0.000 0.000 0.235) 0.235 6.798 ( -0.000 0.000 0.064) 0.064 6.809 ( 0.000 -0.000 -0.418) 0.418 6.843 ( 0.000 -0.000 -0.085) 0.085 6.843 ( 0.000 -0.000 -0.085) 0.085 6.972 ( -0.000 0.000 0.195) 0.195 6.972 ( -0.000 0.000 0.195) 0.195======================= Grid point 231 (61/65) =======================q-point: ( 0.50 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.596 ( 9.376 5.413 0.646) 10.846 0.704 ( 15.050 8.689 4.038) 17.842 0.885 ( -1.988 -1.148 2.607) 3.474 1.874 ( -0.178 -0.103 6.080) 6.083 1.885 ( -1.318 -0.761 7.556) 7.707 2.089 ( -4.308 -2.487 -5.661) 7.536 2.156 ( -3.616 -2.088 -4.305) 5.998 2.266 ( -0.576 -0.333 -2.478) 2.565 2.296 ( 3.688 2.129 -2.254) 4.818 2.406 ( 0.072 0.042 0.875) 0.879 2.780 ( -1.323 -0.764 -0.179) 1.538 2.950 ( -1.735 -1.002 1.103) 2.287 2.969 ( -1.196 -0.691 1.064) 1.744 2.986 ( -2.053 -1.185 -1.676) 2.903 3.961 ( -6.773 -3.910 3.573) 8.598 4.058 ( -6.686 -3.860 -1.332) 7.834 4.451 ( -10.478 -6.050 -0.121) 12.100 4.498 ( -6.691 -3.863 0.142) 7.727 4.950 ( 4.127 2.383 0.080) 4.766 4.992 ( 7.305 4.218 -0.051) 8.435 5.477 ( 3.255 1.879 0.038) 3.759 5.492 ( 4.341 2.506 -0.072) 5.013 5.555 ( 4.376 2.526 0.016) 5.052 5.888 ( 1.585 0.915 -0.298) 1.854 6.103 ( -1.642 -0.948 -0.372) 1.933 6.127 ( -1.258 -0.726 -0.093) 1.455 6.293 ( 4.804 2.773 -0.269) 5.553 6.456 ( 2.170 1.253 -0.136) 2.509 6.459 ( 2.239 1.293 -0.101) 2.588 6.514 ( -1.880 -1.085 0.116) 2.174 6.762 ( -3.164 -1.827 0.051) 3.654 6.804 ( -0.401 -0.232 -0.158) 0.489 6.826 ( -1.170 -0.676 0.021) 1.351 6.850 ( 0.170 0.098 -0.484) 0.522 6.944 ( -2.432 -1.404 0.143) 2.811 6.959 ( -1.216 -0.702 -0.044) 1.405======================= Grid point 232 (62/65) =======================q-point: ( 0.62 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.766 ( -3.290 -1.900 2.497) 4.546 0.835 ( 11.403 6.584 -0.835) 13.194 1.140 ( 14.865 8.582 0.048) 17.165 1.845 ( -6.087 -3.514 3.996) 8.085 1.874 ( -2.372 -1.369 0.652) 2.815 1.944 ( -5.537 -3.197 -4.815) 8.004 2.050 ( -2.691 -1.553 -2.076) 3.737 2.244 ( -0.583 -0.337 2.289) 2.386 2.323 ( -0.892 -0.515 1.672) 1.964 2.471 ( 5.413 3.125 -0.710) 6.291 2.745 ( -1.152 -0.665 -1.101) 1.727 2.861 ( -5.588 -3.226 -1.576) 6.643 2.918 ( -1.105 -0.638 0.267) 1.303 3.001 ( 1.360 0.785 1.948) 2.502 3.803 ( -7.128 -4.115 -0.197) 8.233 3.906 ( -7.591 -4.383 2.758) 9.189 4.165 ( -13.341 -7.703 -1.584) 15.486 4.326 ( -8.123 -4.690 0.178) 9.381 5.050 ( 4.443 2.565 0.143) 5.132 5.189 ( 9.874 5.701 0.066) 11.402 5.573 ( 4.883 2.819 0.002) 5.638 5.612 ( 5.706 3.294 0.053) 6.589 5.678 ( 5.824 3.363 0.040) 6.725 5.936 ( 2.620 1.513 -0.306) 3.041 6.088 ( 0.537 0.310 -0.310) 0.693 6.102 ( -0.544 -0.314 0.275) 0.686 6.379 ( 1.006 0.581 -0.089) 1.165 6.437 ( -1.252 -0.723 -0.207) 1.461 6.513 ( 2.534 1.463 -0.161) 2.930 6.558 ( 4.493 2.594 -0.322) 5.198 6.660 ( -5.599 -3.233 -0.046) 6.466 6.780 ( -1.880 -1.085 0.368) 2.201 6.794 ( -1.867 -1.078 -0.060) 2.157 6.835 ( -1.233 -0.712 -0.509) 1.512 6.880 ( -2.646 -1.528 -0.168) 3.060 6.920 ( -2.133 -1.231 -0.339) 2.486======================= Grid point 240 (63/65) =======================q-point: ( 0.50 0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.583 ( 0.000 9.986 2.011) 10.186 0.743 ( 0.000 21.017 0.150) 21.017 0.891 ( -0.000 -6.277 2.009) 6.591 1.898 ( -0.000 -2.294 6.006) 6.429 1.926 ( -0.000 -1.996 3.515) 4.042 2.092 ( 0.000 -6.220 -4.786) 7.848 2.093 ( 0.000 -2.053 -1.631) 2.622 2.253 ( 0.000 2.317 -2.209) 3.201 2.303 ( 0.000 5.136 -2.418) 5.677 2.406 ( -0.000 -1.575 1.257) 2.015 2.776 ( -0.000 -2.062 0.225) 2.075 2.953 ( -0.000 -2.181 0.777) 2.315 2.963 ( -0.000 -4.010 0.002) 4.010 2.993 ( 0.000 0.563 -0.685) 0.887 3.975 ( -0.000 -9.185 2.219) 9.449 4.058 ( -0.000 -5.447 -1.353) 5.613 4.446 ( -0.000 -12.683 0.300) 12.686 4.500 ( -0.000 -7.641 -0.024) 7.641 4.952 ( 0.000 4.841 -0.153) 4.843 4.991 ( 0.000 8.508 0.050) 8.508 5.478 ( 0.000 3.752 -0.018) 3.752 5.492 ( 0.000 5.032 -0.026) 5.032 5.555 ( 0.000 5.072 -0.002) 5.072 5.887 ( 0.000 1.765 -0.128) 1.769 6.099 ( -0.000 -1.954 -0.020) 1.954 6.130 ( -0.000 -1.240 -0.365) 1.293 6.290 ( 0.000 5.407 0.021) 5.407 6.455 ( 0.000 2.456 -0.031) 2.456 6.458 ( 0.000 2.446 -0.004) 2.446 6.514 ( -0.000 -2.190 0.050) 2.190 6.762 ( -0.000 -3.720 0.101) 3.721 6.805 ( 0.000 -0.167 -0.188) 0.251 6.829 ( -0.000 -1.452 -0.220) 1.468 6.845 ( -0.000 0.004 0.027) 0.027 6.945 ( -0.000 -2.838 0.018) 2.838 6.957 ( -0.000 -1.594 0.123) 1.599======================= Grid point 241 (64/65) =======================q-point: ( 0.62 0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.777 ( 6.465 11.197 0.000) 12.930 0.805 ( -2.410 -4.173 0.000) 4.819 1.031 ( 9.827 17.020 -0.000) 19.653 1.869 ( -4.220 -7.309 -0.000) 8.440 1.886 ( -1.750 -3.031 0.000) 3.500 1.984 ( -2.684 -4.649 -0.000) 5.368 2.059 ( -0.223 -0.386 -0.000) 0.445 2.287 ( -0.919 -1.590 -0.000) 1.836 2.314 ( 0.936 1.620 -0.000) 1.871 2.428 ( 2.266 3.924 0.000) 4.532 2.744 ( -1.345 -2.329 -0.000) 2.689 2.886 ( -2.894 -5.012 -0.001) 5.787 2.917 ( -1.577 -2.732 -0.000) 3.154 3.016 ( 1.403 2.430 -0.000) 2.806 3.847 ( -4.483 -7.764 -0.003) 8.966 3.964 ( -3.384 -5.863 0.001) 6.769 4.220 ( -8.820 -15.277 0.000) 17.641 4.394 ( -4.237 -7.339 -0.000) 8.474 5.015 ( 2.542 4.402 -0.000) 5.084 5.138 ( 5.455 9.449 -0.000) 10.911 5.544 ( 2.704 4.683 -0.000) 5.408 5.579 ( 3.467 6.006 -0.000) 6.935 5.643 ( 3.383 5.859 -0.000) 6.766 5.919 ( 1.347 2.334 -0.000) 2.695 6.084 ( -0.134 -0.231 -0.000) 0.267 6.109 ( -0.465 -0.806 -0.000) 0.931 6.368 ( 2.597 4.498 -0.000) 5.194 6.443 ( -2.159 -3.739 -0.000) 4.318 6.508 ( 2.113 3.659 -0.000) 4.225 6.523 ( 1.723 2.984 -0.000) 3.446 6.691 ( -3.050 -5.283 -0.000) 6.101 6.799 ( -0.335 -0.581 -0.000) 0.671 6.805 ( -0.980 -1.698 -0.000) 1.961 6.833 ( -0.796 -1.379 -0.000) 1.592 6.896 ( -1.986 -3.439 -0.000) 3.971 6.930 ( -1.084 -1.877 -0.000) 2.167======================= Grid point 314 (65/65) =======================q-point: (-0.50 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 35Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.482 ( -0.000 0.000 0.000) 0.000 0.482 ( -0.000 0.000 0.000) 0.000 0.968 ( 0.000 -0.000 -0.000) 0.000 1.953 ( -0.000 0.000 0.000) 0.000 1.953 ( -0.000 0.000 0.000) 0.000 2.109 ( 0.000 -0.000 -0.000) 0.000 2.109 ( 0.000 -0.000 -0.000) 0.000 2.237 ( -0.000 0.000 0.000) 0.000 2.237 ( -0.000 0.000 0.000) 0.000 2.431 ( -0.000 0.000 0.000) 0.000 2.796 ( -0.000 0.000 0.000) 0.000 2.982 ( -0.000 0.000 0.000) 0.000 2.982 ( -0.000 0.000 0.000) 0.000 3.008 ( -0.000 0.000 0.002) 0.002 4.094 ( -0.000 0.000 0.021) 0.021 4.104 ( 0.000 -0.000 -0.019) 0.019 4.586 ( -0.000 0.000 0.000) 0.000 4.586 ( -0.000 0.000 0.000) 0.000 4.894 ( -0.000 0.000 0.000) 0.000 4.894 ( -0.000 0.000 0.000) 0.000 5.440 ( -0.000 0.000 0.000) 0.000 5.440 ( -0.000 0.000 0.000) 0.000 5.503 ( -0.000 0.000 0.000) 0.000 5.870 ( -0.000 0.000 0.000) 0.000 6.142 ( -0.000 0.000 0.000) 0.000 6.142 ( -0.000 0.000 0.000) 0.000 6.211 ( -0.000 0.000 0.000) 0.000 6.430 ( -0.000 0.000 0.000) 0.000 6.430 ( -0.000 0.000 0.000) 0.000 6.541 ( -0.000 0.000 0.000) 0.000 6.798 ( -0.000 0.000 0.000) 0.000 6.805 ( -0.000 0.000 0.000) 0.000 6.842 ( -0.000 0.000 0.000) 0.000 6.842 ( -0.000 0.000 0.000) 0.000 6.974 ( -0.000 0.000 0.000) 0.000 6.974 ( -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 3/18432 10.0 138.880 138.880 71.284 0.000 -0.000 0.000 3/18432 20.0 68.429 68.429 19.859 0.000 -0.000 0.000 3/18432 30.0 37.121 37.121 8.598 0.000 -0.000 0.000 3/18432 40.0 24.187 24.187 5.185 0.000 -0.000 0.000 3/18432 50.0 17.760 17.760 3.690 0.000 -0.000 0.000 3/18432 60.0 14.031 14.031 2.868 0.000 -0.000 0.000 3/18432 70.0 11.622 11.622 2.351 0.000 -0.000 0.000 3/18432 80.0 9.943 9.943 1.995 0.000 -0.000 0.000 3/18432 90.0 8.707 8.707 1.736 0.000 -0.000 0.000 3/18432 100.0 7.757 7.757 1.537 0.000 -0.000 0.000 3/18432 110.0 7.004 7.004 1.381 0.000 -0.000 0.000 3/18432 120.0 6.391 6.391 1.254 0.000 -0.000 0.000 3/18432 130.0 5.881 5.881 1.149 0.000 -0.000 0.000 3/18432 140.0 5.450 5.450 1.061 0.000 -0.000 0.000 3/18432 150.0 5.080 5.080 0.986 0.000 -0.000 0.000 3/18432 160.0 4.759 4.759 0.920 0.000 -0.000 0.000 3/18432 170.0 4.478 4.478 0.864 0.000 -0.000 0.000 3/18432 180.0 4.229 4.229 0.813 0.000 -0.000 0.000 3/18432 190.0 4.008 4.008 0.769 0.000 -0.000 0.000 3/18432 200.0 3.809 3.809 0.729 0.000 -0.000 0.000 3/18432 210.0 3.629 3.629 0.693 0.000 -0.000 0.000 3/18432 220.0 3.466 3.466 0.661 0.000 -0.000 0.000 3/18432 230.0 3.317 3.317 0.631 0.000 -0.000 0.000 3/18432 240.0 3.181 3.181 0.604 0.000 -0.000 0.000 3/18432 250.0 3.056 3.056 0.580 0.000 -0.000 0.000 3/18432 260.0 2.941 2.941 0.557 0.000 -0.000 0.000 3/18432 270.0 2.834 2.834 0.536 0.000 -0.000 0.000 3/18432 280.0 2.734 2.734 0.516 0.000 -0.000 0.000 3/18432 290.0 2.642 2.642 0.498 0.000 -0.000 0.000 3/18432 300.0 2.556 2.556 0.482 0.000 -0.000 0.000 3/18432 310.0 2.475 2.475 0.466 0.000 -0.000 0.000 3/18432 320.0 2.399 2.399 0.451 0.000 -0.000 0.000 3/18432 330.0 2.328 2.328 0.437 0.000 -0.000 0.000 3/18432 340.0 2.261 2.261 0.424 0.000 -0.000 0.000 3/18432 350.0 2.198 2.198 0.412 0.000 -0.000 0.000 3/18432 360.0 2.138 2.138 0.400 0.000 -0.000 0.000 3/18432 370.0 2.082 2.082 0.390 0.000 -0.000 0.000 3/18432 380.0 2.028 2.028 0.379 0.000 -0.000 0.000 3/18432 390.0 1.977 1.977 0.369 0.000 -0.000 0.000 3/18432 400.0 1.929 1.929 0.360 0.000 -0.000 0.000 3/18432 410.0 1.883 1.883 0.351 0.000 -0.000 0.000 3/18432 420.0 1.839 1.839 0.343 0.000 -0.000 0.000 3/18432 430.0 1.797 1.797 0.335 0.000 -0.000 0.000 3/18432 440.0 1.757 1.757 0.327 0.000 -0.000 0.000 3/18432 450.0 1.719 1.719 0.320 0.000 -0.000 0.000 3/18432 460.0 1.682 1.682 0.313 0.000 -0.000 0.000 3/18432 470.0 1.647 1.647 0.306 0.000 -0.000 0.000 3/18432 480.0 1.614 1.614 0.300 0.000 -0.000 0.000 3/18432 490.0 1.582 1.582 0.294 0.000 -0.000 0.000 3/18432 500.0 1.551 1.551 0.288 0.000 -0.000 0.000 3/18432 510.0 1.521 1.521 0.282 0.000 -0.000 0.000 3/18432 520.0 1.492 1.492 0.277 0.000 -0.000 0.000 3/18432 530.0 1.465 1.465 0.271 0.000 -0.000 0.000 3/18432 540.0 1.438 1.438 0.266 0.000 -0.000 0.000 3/18432 550.0 1.412 1.412 0.262 0.000 -0.000 0.000 3/18432 560.0 1.388 1.388 0.257 0.000 -0.000 0.000 3/18432 570.0 1.364 1.364 0.252 0.000 -0.000 0.000 3/18432 580.0 1.341 1.341 0.248 0.000 -0.000 0.000 3/18432 590.0 1.319 1.319 0.244 0.000 -0.000 0.000 3/18432 600.0 1.297 1.297 0.240 0.000 -0.000 0.000 3/18432 610.0 1.276 1.276 0.236 0.000 -0.000 0.000 3/18432 620.0 1.256 1.256 0.232 0.000 -0.000 0.000 3/18432 630.0 1.237 1.237 0.228 0.000 -0.000 0.000 3/18432 640.0 1.218 1.218 0.225 0.000 -0.000 0.000 3/18432 650.0 1.199 1.199 0.221 0.000 -0.000 0.000 3/18432 660.0 1.181 1.181 0.218 0.000 -0.000 0.000 3/18432 670.0 1.164 1.164 0.215 0.000 -0.000 0.000 3/18432 680.0 1.147 1.147 0.212 0.000 -0.000 0.000 3/18432 690.0 1.131 1.131 0.208 0.000 -0.000 0.000 3/18432 700.0 1.115 1.115 0.205 0.000 -0.000 0.000 3/18432 710.0 1.100 1.100 0.203 0.000 -0.000 0.000 3/18432 720.0 1.085 1.085 0.200 0.000 -0.000 0.000 3/18432 730.0 1.070 1.070 0.197 0.000 -0.000 0.000 3/18432 740.0 1.056 1.056 0.194 0.000 -0.000 0.000 3/18432 750.0 1.042 1.042 0.192 0.000 -0.000 0.000 3/18432 760.0 1.029 1.029 0.189 0.000 -0.000 0.000 3/18432 770.0 1.016 1.016 0.187 0.000 -0.000 0.000 3/18432 780.0 1.003 1.003 0.184 0.000 -0.000 0.000 3/18432 790.0 0.990 0.990 0.182 0.000 -0.000 0.000 3/18432 800.0 0.978 0.978 0.180 0.000 -0.000 0.000 3/18432 810.0 0.966 0.966 0.178 0.000 -0.000 0.000 3/18432 820.0 0.955 0.955 0.175 0.000 -0.000 0.000 3/18432 830.0 0.944 0.944 0.173 0.000 -0.000 0.000 3/18432 840.0 0.932 0.932 0.171 0.000 -0.000 0.000 3/18432 850.0 0.922 0.922 0.169 0.000 -0.000 0.000 3/18432 860.0 0.911 0.911 0.167 0.000 -0.000 0.000 3/18432 870.0 0.901 0.901 0.165 0.000 -0.000 0.000 3/18432 880.0 0.891 0.891 0.163 0.000 -0.000 0.000 3/18432 890.0 0.881 0.881 0.162 0.000 -0.000 0.000 3/18432 900.0 0.871 0.871 0.160 0.000 -0.000 0.000 3/18432 910.0 0.862 0.862 0.158 0.000 -0.000 0.000 3/18432 920.0 0.853 0.853 0.156 0.000 -0.000 0.000 3/18432 930.0 0.844 0.844 0.155 0.000 -0.000 0.000 3/18432 940.0 0.835 0.835 0.153 0.000 -0.000 0.000 3/18432 950.0 0.826 0.826 0.151 0.000 -0.000 0.000 3/18432 960.0 0.818 0.818 0.150 0.000 -0.000 0.000 3/18432 970.0 0.809 0.809 0.148 0.000 -0.000 0.000 3/18432 980.0 0.801 0.801 0.147 0.000 -0.000 0.000 3/18432 990.0 0.793 0.793 0.145 0.000 -0.000 0.000 3/18432 1000.0 0.786 0.786 0.144 0.000 -0.000 0.000 3/18432Thermal conductivity related properties were written into "kappa-m888.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 00:57:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|