# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/ccf0f7cb-f28f-4213-883f-f97ee1c52f2a/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 K4CdCl6 / R-3c (167) / materials id 23392](https://mdr.nims.go.jp/datasets/6ed9c174-21df-4873-b7b0-471f8bf16217) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:24:19]-------------------------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: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3c (167)Number of symmetry operations in supercell: 36------------------------------ primitive cell ------------------------------Lattice vectors: a 6.026183570221535 3.479218706453495 4.974166276666661 b -6.026183570221522 3.479218706453495 4.974166276666661 c 0.000000000000006 -6.958437412907001 4.974166276666661Atomic positions (fractional): *1 Cl 0.56990609372756 0.44188884641842 0.79431236125230 35.453 2 Cl 0.44188884641842 0.79431236125230 0.56990609372756 35.453 3 Cl 0.79431236125230 0.56990609372756 0.44188884641842 35.453 4 Cl 0.70568763874770 0.05811115358158 0.93009390627244 35.453 5 Cl 0.05811115358158 0.93009390627244 0.70568763874770 35.453 6 Cl 0.93009390627244 0.70568763874770 0.05811115358158 35.453 7 Cl 0.43009390627244 0.55811115358158 0.20568763874770 35.453 8 Cl 0.55811115358158 0.20568763874770 0.43009390627244 35.453 9 Cl 0.20568763874770 0.43009390627244 0.55811115358158 35.453 10 Cl 0.29431236125230 0.94188884641842 0.06990609372756 35.453 11 Cl 0.06990609372756 0.29431236125230 0.94188884641842 35.453 12 Cl 0.94188884641842 0.06990609372756 0.29431236125230 35.453 *13 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 14 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 *15 K 0.12836835164852 0.75000000000000 0.37163164835148 39.098 16 K 0.75000000000000 0.37163164835148 0.12836835164852 39.098 17 K 0.37163164835148 0.12836835164852 0.75000000000000 39.098 18 K 0.87163164835148 0.25000000000000 0.62836835164852 39.098 19 K 0.25000000000000 0.62836835164852 0.87163164835148 39.098 20 K 0.62836835164852 0.87163164835148 0.25000000000000 39.098 *21 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 22 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411-------------------------------- unit cell ---------------------------------Lattice vectors: a 12.052367140443057 0.000000000000000 0.000000000000000 b -6.026183570221528 10.437656119360497 0.000000000000000 c 0.000000000000000 0.000000000000000 14.922498830000000Atomic positions (fractional): *1 Cl 0.30120365992813 0.47439007254713 0.26870243379943 35.453 > 1 2 Cl 0.17318641261899 0.69879634007187 0.26870243379943 35.453 > 2 3 Cl 0.52560992745288 0.82681358738101 0.26870243379943 35.453 > 3 4 Cl 0.47439007254713 0.30120365992813 0.23129756620057 35.453 > 4 5 Cl 0.82681358738101 0.52560992745288 0.23129756620057 35.453 > 5 6 Cl 0.69879634007187 0.17318641261899 0.23129756620057 35.453 > 6 7 Cl 0.36546300673853 0.85894326078621 0.06463089953391 35.453 > 7 8 Cl 0.49348025404767 0.63453699326147 0.06463089953391 35.453 > 8 9 Cl 0.14105673921379 0.50651974595232 0.06463089953391 35.453 > 9 10 Cl 0.19227659411954 0.03212967340520 0.10203576713276 35.453 > 10 11 Cl 0.96787032659480 0.16014692071434 0.10203576713276 35.453 > 11 12 Cl 0.83985307928566 0.80772340588046 0.10203576713276 35.453 > 12 13 Cl 0.96787032659480 0.80772340588046 0.60203576713276 35.453 > 1 14 Cl 0.83985307928566 0.03212967340520 0.60203576713276 35.453 > 2 15 Cl 0.19227659411954 0.16014692071434 0.60203576713276 35.453 > 3 16 Cl 0.14105673921379 0.63453699326147 0.56463089953391 35.453 > 4 17 Cl 0.49348025404767 0.85894326078621 0.56463089953391 35.453 > 5 18 Cl 0.36546300673853 0.50651974595232 0.56463089953391 35.453 > 6 19 Cl 0.03212967340520 0.19227659411954 0.39796423286724 35.453 > 7 20 Cl 0.16014692071434 0.96787032659480 0.39796423286724 35.453 > 8 21 Cl 0.80772340588046 0.83985307928566 0.39796423286724 35.453 > 9 22 Cl 0.85894326078621 0.36546300673853 0.43536910046609 35.453 > 10 23 Cl 0.63453699326147 0.49348025404767 0.43536910046609 35.453 > 11 24 Cl 0.50651974595232 0.14105673921379 0.43536910046609 35.453 > 12 25 Cl 0.63453699326147 0.14105673921379 0.93536910046609 35.453 > 1 26 Cl 0.50651974595232 0.36546300673853 0.93536910046609 35.453 > 2 27 Cl 0.85894326078621 0.49348025404767 0.93536910046609 35.453 > 3 28 Cl 0.80772340588046 0.96787032659480 0.89796423286724 35.453 > 4 29 Cl 0.16014692071434 0.19227659411954 0.89796423286724 35.453 > 5 30 Cl 0.03212967340520 0.83985307928566 0.89796423286724 35.453 > 6 31 Cl 0.69879634007187 0.52560992745288 0.73129756620057 35.453 > 7 32 Cl 0.82681358738101 0.30120365992813 0.73129756620057 35.453 > 8 33 Cl 0.47439007254713 0.17318641261899 0.73129756620057 35.453 > 9 34 Cl 0.52560992745288 0.69879634007187 0.76870243379943 35.453 > 10 35 Cl 0.30120365992813 0.82681358738101 0.76870243379943 35.453 > 11 36 Cl 0.17318641261899 0.47439007254712 0.76870243379943 35.453 > 12 *37 K 0.33333333333333 0.66666666666667 0.91666666666667 39.098 > 13 38 K 0.33333333333333 0.66666666666667 0.41666666666667 39.098 > 14 *39 K 0.04503501831518 0.71170168498185 0.08333333333333 39.098 > 15 40 K 0.66666666666667 0.95496498168482 0.08333333333333 39.098 > 16 41 K 0.28829831501815 0.33333333333333 0.08333333333333 39.098 > 17 42 K 0.62163164835148 0.62163164835148 0.25000000000000 39.098 > 18 43 K 0.00000000000000 0.37836835164852 0.25000000000000 39.098 > 19 44 K 0.37836835164852 0.00000000000000 0.25000000000000 39.098 > 20 45 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 13 46 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 14 47 K 0.71170168498185 0.04503501831518 0.41666666666667 39.098 > 15 48 K 0.33333333333333 0.28829831501815 0.41666666666667 39.098 > 16 49 K 0.95496498168482 0.66666666666667 0.41666666666667 39.098 > 17 50 K 0.28829831501815 0.95496498168482 0.58333333333333 39.098 > 18 51 K 0.66666666666667 0.71170168498185 0.58333333333333 39.098 > 19 52 K 0.04503501831518 0.33333333333333 0.58333333333333 39.098 > 20 53 K 0.66666666666667 0.33333333333333 0.58333333333333 39.098 > 13 54 K 0.66666666666667 0.33333333333333 0.08333333333333 39.098 > 14 55 K 0.37836835164852 0.37836835164852 0.75000000000000 39.098 > 15 56 K 0.00000000000000 0.62163164835148 0.75000000000000 39.098 > 16 57 K 0.62163164835148 0.00000000000000 0.75000000000000 39.098 > 17 58 K 0.95496498168482 0.28829831501815 0.91666666666667 39.098 > 18 59 K 0.33333333333333 0.04503501831518 0.91666666666667 39.098 > 19 60 K 0.71170168498185 0.66666666666667 0.91666666666667 39.098 > 20 *61 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 21 62 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 22 63 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 21 64 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 22 65 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 21 66 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 22-------------------------------- super cell --------------------------------Lattice vectors: a 12.052367140443057 0.000000000000000 0.000000000000000 b -6.026183570221528 10.437656119360497 0.000000000000000 c 0.000000000000000 0.000000000000000 14.922498830000000Atomic positions (fractional): *1 Cl 0.30120365992813 0.47439007254713 0.26870243379943 35.453 > 1 2 Cl 0.17318641261899 0.69879634007187 0.26870243379943 35.453 > 2 3 Cl 0.52560992745288 0.82681358738101 0.26870243379943 35.453 > 3 4 Cl 0.47439007254713 0.30120365992813 0.23129756620057 35.453 > 4 5 Cl 0.82681358738101 0.52560992745288 0.23129756620057 35.453 > 5 6 Cl 0.69879634007187 0.17318641261899 0.23129756620057 35.453 > 6 7 Cl 0.36546300673853 0.85894326078621 0.06463089953391 35.453 > 7 8 Cl 0.49348025404767 0.63453699326147 0.06463089953391 35.453 > 8 9 Cl 0.14105673921379 0.50651974595232 0.06463089953391 35.453 > 9 10 Cl 0.19227659411954 0.03212967340520 0.10203576713276 35.453 > 10 11 Cl 0.96787032659480 0.16014692071434 0.10203576713276 35.453 > 11 12 Cl 0.83985307928566 0.80772340588046 0.10203576713276 35.453 > 12 13 Cl 0.96787032659480 0.80772340588046 0.60203576713276 35.453 > 1 14 Cl 0.83985307928566 0.03212967340520 0.60203576713276 35.453 > 2 15 Cl 0.19227659411954 0.16014692071434 0.60203576713276 35.453 > 3 16 Cl 0.14105673921379 0.63453699326147 0.56463089953391 35.453 > 4 17 Cl 0.49348025404767 0.85894326078621 0.56463089953391 35.453 > 5 18 Cl 0.36546300673853 0.50651974595232 0.56463089953391 35.453 > 6 19 Cl 0.03212967340520 0.19227659411954 0.39796423286724 35.453 > 7 20 Cl 0.16014692071434 0.96787032659480 0.39796423286724 35.453 > 8 21 Cl 0.80772340588046 0.83985307928566 0.39796423286724 35.453 > 9 22 Cl 0.85894326078621 0.36546300673853 0.43536910046609 35.453 > 10 23 Cl 0.63453699326147 0.49348025404767 0.43536910046609 35.453 > 11 24 Cl 0.50651974595232 0.14105673921379 0.43536910046609 35.453 > 12 25 Cl 0.63453699326147 0.14105673921379 0.93536910046609 35.453 > 1 26 Cl 0.50651974595232 0.36546300673853 0.93536910046609 35.453 > 2 27 Cl 0.85894326078621 0.49348025404767 0.93536910046609 35.453 > 3 28 Cl 0.80772340588046 0.96787032659480 0.89796423286724 35.453 > 4 29 Cl 0.16014692071434 0.19227659411954 0.89796423286724 35.453 > 5 30 Cl 0.03212967340520 0.83985307928566 0.89796423286724 35.453 > 6 31 Cl 0.69879634007187 0.52560992745288 0.73129756620057 35.453 > 7 32 Cl 0.82681358738101 0.30120365992813 0.73129756620057 35.453 > 8 33 Cl 0.47439007254713 0.17318641261899 0.73129756620057 35.453 > 9 34 Cl 0.52560992745288 0.69879634007187 0.76870243379943 35.453 > 10 35 Cl 0.30120365992813 0.82681358738101 0.76870243379943 35.453 > 11 36 Cl 0.17318641261899 0.47439007254712 0.76870243379943 35.453 > 12 *37 K 0.33333333333333 0.66666666666667 0.91666666666667 39.098 > 13 38 K 0.33333333333333 0.66666666666667 0.41666666666667 39.098 > 14 *39 K 0.04503501831518 0.71170168498185 0.08333333333333 39.098 > 15 40 K 0.66666666666667 0.95496498168482 0.08333333333333 39.098 > 16 41 K 0.28829831501815 0.33333333333333 0.08333333333333 39.098 > 17 42 K 0.62163164835148 0.62163164835148 0.25000000000000 39.098 > 18 43 K 0.00000000000000 0.37836835164852 0.25000000000000 39.098 > 19 44 K 0.37836835164852 0.00000000000000 0.25000000000000 39.098 > 20 45 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 13 46 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 14 47 K 0.71170168498185 0.04503501831518 0.41666666666667 39.098 > 15 48 K 0.33333333333333 0.28829831501815 0.41666666666667 39.098 > 16 49 K 0.95496498168482 0.66666666666667 0.41666666666667 39.098 > 17 50 K 0.28829831501815 0.95496498168482 0.58333333333333 39.098 > 18 51 K 0.66666666666667 0.71170168498185 0.58333333333333 39.098 > 19 52 K 0.04503501831518 0.33333333333333 0.58333333333333 39.098 > 20 53 K 0.66666666666667 0.33333333333333 0.58333333333333 39.098 > 13 54 K 0.66666666666667 0.33333333333333 0.08333333333333 39.098 > 14 55 K 0.37836835164852 0.37836835164852 0.75000000000000 39.098 > 15 56 K 0.00000000000000 0.62163164835148 0.75000000000000 39.098 > 16 57 K 0.62163164835148 0.00000000000000 0.75000000000000 39.098 > 17 58 K 0.95496498168482 0.28829831501815 0.91666666666667 39.098 > 18 59 K 0.33333333333333 0.04503501831518 0.91666666666667 39.098 > 19 60 K 0.71170168498185 0.66666666666667 0.91666666666667 39.098 > 20 *61 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 21 62 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 22 63 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 21 64 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 22 65 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 21 66 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 22----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.6918793 -0.0000000 0.0000000 -0.0000000 2.6918793 0.0000000 0.0000000 0.0000000 2.6935157-------------------------- Born effective charges -------------------------- 1 Cl -1.0345461 0.1519347 -0.1085463 0.1133551 -1.2679820 0.2193210 -0.1046612 0.2041705 -1.1872186 2 Cl -1.3244969 0.0540481 0.2442107 0.0154685 -0.9780312 -0.0156567 0.2291474 -0.0114460 -1.1872186 3 Cl -1.0947492 -0.1481134 -0.1356645 -0.1866930 -1.2077789 -0.2036643 -0.1244862 -0.1927245 -1.1872186 4 Cl -1.3244969 -0.0540481 -0.2442107 -0.0154685 -0.9780312 -0.0156567 -0.2291474 -0.0114460 -1.1872186 5 Cl -1.0345461 -0.1519347 0.1085463 -0.1133551 -1.2679820 0.2193210 0.1046612 0.2041705 -1.1872186 6 Cl -1.0947492 0.1481134 0.1356645 0.1866930 -1.2077789 -0.2036643 0.1244862 -0.1927245 -1.1872186 7 Cl -1.0345461 0.1519347 -0.1085463 0.1133551 -1.2679820 0.2193210 -0.1046612 0.2041705 -1.1872186 8 Cl -1.3244969 0.0540481 0.2442107 0.0154685 -0.9780312 -0.0156567 0.2291474 -0.0114460 -1.1872186 9 Cl -1.0947492 -0.1481134 -0.1356645 -0.1866930 -1.2077789 -0.2036643 -0.1244862 -0.1927245 -1.1872186 10 Cl -1.3244969 -0.0540481 -0.2442107 -0.0154685 -0.9780312 -0.0156567 -0.2291474 -0.0114460 -1.1872186 11 Cl -1.0947492 0.1481134 0.1356645 0.1866930 -1.2077789 -0.2036643 0.1244862 -0.1927245 -1.1872186 12 Cl -1.0345461 -0.1519347 0.1085463 -0.1133551 -1.2679820 0.2193210 0.1046612 0.2041705 -1.1872186 13 K 0.9406674 -0.0000000 -0.0000000 -0.0000000 0.9406674 0.0000000 -0.0000000 -0.0000000 1.4962443 14 K 0.9406674 -0.0000000 -0.0000000 -0.0000000 0.9406674 0.0000000 -0.0000000 -0.0000000 1.4962443 15 K 1.2908322 -0.0639217 0.1357935 -0.0639217 1.2170218 -0.0784004 0.1161437 -0.0670556 1.1316837 16 K 1.2908322 0.0639217 -0.1357935 0.0639217 1.2170218 -0.0784004 -0.1161437 -0.0670556 1.1316837 17 K 1.1801166 -0.0000000 -0.0000000 -0.0000000 1.3277374 0.1568008 -0.0000000 0.1341112 1.1316837 18 K 1.2908322 -0.0639217 0.1357935 -0.0639217 1.2170218 -0.0784004 0.1161437 -0.0670556 1.1316837 19 K 1.2908322 0.0639217 -0.1357935 0.0639217 1.2170218 -0.0784004 -0.1161437 -0.0670556 1.1316837 20 K 1.1801166 -0.0000000 -0.0000000 -0.0000000 1.3277374 0.1568008 -0.0000000 0.1341112 1.1316837 21 Cd 2.2051359 0.0369493 -0.0000000 -0.0369493 2.2051359 0.0000000 -0.0000000 -0.0000000 2.2320162 22 Cd 2.2051359 -0.0369493 -0.0000000 0.0369493 2.2051359 0.0000000 -0.0000000 -0.0000000 2.2320162----------------------------------------------------------------------------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: 198/198Permutation basis: 8409/8409Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 592Number of blocks in projector: 301Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 275Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 234Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 83Use standard eigh solver.Tree of FC basis block matrices:- (592, 573), data: False|-- (83, 79), data: True|-- (234, 228), data: True|-- (275, 266), data: True-----Solver_atoms: 1 -- 66 / 66Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 240 - Time: 0.313Solver_block: 200 / 240 - Time: 0.317Solver_block: 240 / 240 - Time: 0.146Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.788--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 198/198Permutation basis: 8409/8409Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 592Number of blocks in projector: 301Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 275Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 234Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 83Use standard eigh solver.Tree of FC basis block matrices:- (592, 573), data: False|-- (83, 79), data: True|-- (234, 228), data: True|-- (275, 266), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 05:24:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:24:26]-------------------------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): [1 1 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3c (167)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.026183570221535 3.479218706453495 4.974166276666661 b -6.026183570221522 3.479218706453495 4.974166276666661 c 0.000000000000006 -6.958437412907001 4.974166276666661Atomic positions (fractional): 1 Cl 0.56990609372756 0.44188884641842 0.79431236125230 35.453 2 Cl 0.44188884641842 0.79431236125230 0.56990609372756 35.453 3 Cl 0.79431236125230 0.56990609372756 0.44188884641842 35.453 4 Cl 0.70568763874770 0.05811115358158 0.93009390627244 35.453 5 Cl 0.05811115358158 0.93009390627244 0.70568763874770 35.453 6 Cl 0.93009390627244 0.70568763874770 0.05811115358158 35.453 7 Cl 0.43009390627244 0.55811115358158 0.20568763874770 35.453 8 Cl 0.55811115358158 0.20568763874770 0.43009390627244 35.453 9 Cl 0.20568763874770 0.43009390627244 0.55811115358158 35.453 10 Cl 0.29431236125230 0.94188884641842 0.06990609372756 35.453 11 Cl 0.06990609372756 0.29431236125230 0.94188884641842 35.453 12 Cl 0.94188884641842 0.06990609372756 0.29431236125230 35.453 13 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 14 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 15 K 0.12836835164852 0.75000000000000 0.37163164835148 39.098 16 K 0.75000000000000 0.37163164835148 0.12836835164852 39.098 17 K 0.37163164835148 0.12836835164852 0.75000000000000 39.098 18 K 0.87163164835148 0.25000000000000 0.62836835164852 39.098 19 K 0.25000000000000 0.62836835164852 0.87163164835148 39.098 20 K 0.62836835164852 0.87163164835148 0.25000000000000 39.098 21 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 22 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411-------------------------------- supercell ---------------------------------Lattice vectors: a 12.052367140443057 0.000000000000000 0.000000000000000 b -6.026183570221528 10.437656119360497 0.000000000000000 c 0.000000000000000 0.000000000000000 14.922498830000000Atomic positions (fractional): 1 Cl 0.30120365992813 0.47439007254713 0.26870243379943 35.453 > 1 2 Cl 0.17318641261899 0.69879634007187 0.26870243379943 35.453 > 2 3 Cl 0.52560992745288 0.82681358738101 0.26870243379943 35.453 > 3 4 Cl 0.47439007254713 0.30120365992813 0.23129756620057 35.453 > 4 5 Cl 0.82681358738101 0.52560992745288 0.23129756620057 35.453 > 5 6 Cl 0.69879634007187 0.17318641261899 0.23129756620057 35.453 > 6 7 Cl 0.36546300673853 0.85894326078621 0.06463089953391 35.453 > 7 8 Cl 0.49348025404767 0.63453699326147 0.06463089953391 35.453 > 8 9 Cl 0.14105673921379 0.50651974595232 0.06463089953391 35.453 > 9 10 Cl 0.19227659411954 0.03212967340520 0.10203576713276 35.453 > 10 11 Cl 0.96787032659480 0.16014692071434 0.10203576713276 35.453 > 11 12 Cl 0.83985307928566 0.80772340588046 0.10203576713276 35.453 > 12 13 Cl 0.96787032659480 0.80772340588046 0.60203576713276 35.453 > 1 14 Cl 0.83985307928566 0.03212967340520 0.60203576713276 35.453 > 2 15 Cl 0.19227659411954 0.16014692071434 0.60203576713276 35.453 > 3 16 Cl 0.14105673921379 0.63453699326147 0.56463089953391 35.453 > 4 17 Cl 0.49348025404767 0.85894326078621 0.56463089953391 35.453 > 5 18 Cl 0.36546300673853 0.50651974595232 0.56463089953391 35.453 > 6 19 Cl 0.03212967340520 0.19227659411954 0.39796423286724 35.453 > 7 20 Cl 0.16014692071434 0.96787032659480 0.39796423286724 35.453 > 8 21 Cl 0.80772340588046 0.83985307928566 0.39796423286724 35.453 > 9 22 Cl 0.85894326078621 0.36546300673853 0.43536910046609 35.453 > 10 23 Cl 0.63453699326147 0.49348025404767 0.43536910046609 35.453 > 11 24 Cl 0.50651974595232 0.14105673921379 0.43536910046609 35.453 > 12 25 Cl 0.63453699326147 0.14105673921379 0.93536910046609 35.453 > 1 26 Cl 0.50651974595232 0.36546300673853 0.93536910046609 35.453 > 2 27 Cl 0.85894326078621 0.49348025404767 0.93536910046609 35.453 > 3 28 Cl 0.80772340588046 0.96787032659480 0.89796423286724 35.453 > 4 29 Cl 0.16014692071434 0.19227659411954 0.89796423286724 35.453 > 5 30 Cl 0.03212967340520 0.83985307928566 0.89796423286724 35.453 > 6 31 Cl 0.69879634007187 0.52560992745288 0.73129756620057 35.453 > 7 32 Cl 0.82681358738101 0.30120365992813 0.73129756620057 35.453 > 8 33 Cl 0.47439007254713 0.17318641261899 0.73129756620057 35.453 > 9 34 Cl 0.52560992745288 0.69879634007187 0.76870243379943 35.453 > 10 35 Cl 0.30120365992813 0.82681358738101 0.76870243379943 35.453 > 11 36 Cl 0.17318641261899 0.47439007254712 0.76870243379943 35.453 > 12 37 K 0.33333333333333 0.66666666666667 0.91666666666667 39.098 > 37 38 K 0.33333333333333 0.66666666666667 0.41666666666667 39.098 > 38 39 K 0.04503501831518 0.71170168498185 0.08333333333333 39.098 > 39 40 K 0.66666666666667 0.95496498168482 0.08333333333333 39.098 > 40 41 K 0.28829831501815 0.33333333333333 0.08333333333333 39.098 > 41 42 K 0.62163164835148 0.62163164835148 0.25000000000000 39.098 > 42 43 K 0.00000000000000 0.37836835164852 0.25000000000000 39.098 > 43 44 K 0.37836835164852 0.00000000000000 0.25000000000000 39.098 > 44 45 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 37 46 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 38 47 K 0.71170168498185 0.04503501831518 0.41666666666667 39.098 > 39 48 K 0.33333333333333 0.28829831501815 0.41666666666667 39.098 > 40 49 K 0.95496498168482 0.66666666666667 0.41666666666667 39.098 > 41 50 K 0.28829831501815 0.95496498168482 0.58333333333333 39.098 > 42 51 K 0.66666666666667 0.71170168498185 0.58333333333333 39.098 > 43 52 K 0.04503501831518 0.33333333333333 0.58333333333333 39.098 > 44 53 K 0.66666666666667 0.33333333333333 0.58333333333333 39.098 > 37 54 K 0.66666666666667 0.33333333333333 0.08333333333333 39.098 > 38 55 K 0.37836835164852 0.37836835164852 0.75000000000000 39.098 > 39 56 K 0.00000000000000 0.62163164835148 0.75000000000000 39.098 > 40 57 K 0.62163164835148 0.00000000000000 0.75000000000000 39.098 > 41 58 K 0.95496498168482 0.28829831501815 0.91666666666667 39.098 > 42 59 K 0.33333333333333 0.04503501831518 0.91666666666667 39.098 > 43 60 K 0.71170168498185 0.66666666666667 0.91666666666667 39.098 > 44 61 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 61 62 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 62 63 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 61 64 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 62 65 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 61 66 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 62----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.6918793 -0.0000000 0.0000000 -0.0000000 2.6918793 0.0000000 0.0000000 0.0000000 2.6935157-------------------------- Born effective charges -------------------------- 1 Cl -1.0345461 0.1519347 -0.1085463 0.1133551 -1.2679820 0.2193210 -0.1046612 0.2041705 -1.1872186 2 Cl -1.3244969 0.0540481 0.2442107 0.0154685 -0.9780312 -0.0156567 0.2291474 -0.0114460 -1.1872186 3 Cl -1.0947492 -0.1481134 -0.1356645 -0.1866930 -1.2077789 -0.2036643 -0.1244862 -0.1927245 -1.1872186 4 Cl -1.3244969 -0.0540481 -0.2442107 -0.0154685 -0.9780312 -0.0156567 -0.2291474 -0.0114460 -1.1872186 5 Cl -1.0345461 -0.1519347 0.1085463 -0.1133551 -1.2679820 0.2193210 0.1046612 0.2041705 -1.1872186 6 Cl -1.0947492 0.1481134 0.1356645 0.1866930 -1.2077789 -0.2036643 0.1244862 -0.1927245 -1.1872186 7 Cl -1.0345461 0.1519347 -0.1085463 0.1133551 -1.2679820 0.2193210 -0.1046612 0.2041705 -1.1872186 8 Cl -1.3244969 0.0540481 0.2442107 0.0154685 -0.9780312 -0.0156567 0.2291474 -0.0114460 -1.1872186 9 Cl -1.0947492 -0.1481134 -0.1356645 -0.1866930 -1.2077789 -0.2036643 -0.1244862 -0.1927245 -1.1872186 10 Cl -1.3244969 -0.0540481 -0.2442107 -0.0154685 -0.9780312 -0.0156567 -0.2291474 -0.0114460 -1.1872186 11 Cl -1.0947492 0.1481134 0.1356645 0.1866930 -1.2077789 -0.2036643 0.1244862 -0.1927245 -1.1872186 12 Cl -1.0345461 -0.1519347 0.1085463 -0.1133551 -1.2679820 0.2193210 0.1046612 0.2041705 -1.1872186 13 K 0.9406674 -0.0000000 -0.0000000 -0.0000000 0.9406674 0.0000000 -0.0000000 -0.0000000 1.4962443 14 K 0.9406674 -0.0000000 -0.0000000 -0.0000000 0.9406674 0.0000000 -0.0000000 -0.0000000 1.4962443 15 K 1.2908322 -0.0639217 0.1357935 -0.0639217 1.2170218 -0.0784004 0.1161437 -0.0670556 1.1316837 16 K 1.2908322 0.0639217 -0.1357935 0.0639217 1.2170218 -0.0784004 -0.1161437 -0.0670556 1.1316837 17 K 1.1801166 -0.0000000 -0.0000000 -0.0000000 1.3277374 0.1568008 -0.0000000 0.1341112 1.1316837 18 K 1.2908322 -0.0639217 0.1357935 -0.0639217 1.2170218 -0.0784004 0.1161437 -0.0670556 1.1316837 19 K 1.2908322 0.0639217 -0.1357935 0.0639217 1.2170218 -0.0784004 -0.1161437 -0.0670556 1.1316837 20 K 1.1801166 -0.0000000 -0.0000000 -0.0000000 1.3277374 0.1568008 -0.0000000 0.1341112 1.1316837 21 Cd 2.2051359 0.0369493 -0.0000000 -0.0369493 2.2051359 0.0000000 -0.0000000 -0.0000000 2.2320162 22 Cd 2.2051359 -0.0369493 -0.0000000 0.0369493 2.2051359 0.0000000 -0.0000000 -0.0000000 2.2320162----------------------------------------------------------------------------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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 37, 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[ 39, 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[ 61, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (zyy) 0.00000000 (zyy) 0.00000000 (zyy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 05:24:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:24:33]-------------------------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): [1 1 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3c (167)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.026183570221535 3.479218706453495 4.974166276666661 b -6.026183570221522 3.479218706453495 4.974166276666661 c 0.000000000000006 -6.958437412907001 4.974166276666661Atomic positions (fractional): 1 Cl 0.56990609372756 0.44188884641842 0.79431236125230 35.453 2 Cl 0.44188884641842 0.79431236125230 0.56990609372756 35.453 3 Cl 0.79431236125230 0.56990609372756 0.44188884641842 35.453 4 Cl 0.70568763874770 0.05811115358158 0.93009390627244 35.453 5 Cl 0.05811115358158 0.93009390627244 0.70568763874770 35.453 6 Cl 0.93009390627244 0.70568763874770 0.05811115358158 35.453 7 Cl 0.43009390627244 0.55811115358158 0.20568763874770 35.453 8 Cl 0.55811115358158 0.20568763874770 0.43009390627244 35.453 9 Cl 0.20568763874770 0.43009390627244 0.55811115358158 35.453 10 Cl 0.29431236125230 0.94188884641842 0.06990609372756 35.453 11 Cl 0.06990609372756 0.29431236125230 0.94188884641842 35.453 12 Cl 0.94188884641842 0.06990609372756 0.29431236125230 35.453 13 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 14 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 15 K 0.12836835164852 0.75000000000000 0.37163164835148 39.098 16 K 0.75000000000000 0.37163164835148 0.12836835164852 39.098 17 K 0.37163164835148 0.12836835164852 0.75000000000000 39.098 18 K 0.87163164835148 0.25000000000000 0.62836835164852 39.098 19 K 0.25000000000000 0.62836835164852 0.87163164835148 39.098 20 K 0.62836835164852 0.87163164835148 0.25000000000000 39.098 21 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 22 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411-------------------------------- supercell ---------------------------------Lattice vectors: a 12.052367140443057 0.000000000000000 0.000000000000000 b -6.026183570221528 10.437656119360497 0.000000000000000 c 0.000000000000000 0.000000000000000 14.922498830000000Atomic positions (fractional): 1 Cl 0.30120365992813 0.47439007254713 0.26870243379943 35.453 > 1 2 Cl 0.17318641261899 0.69879634007187 0.26870243379943 35.453 > 2 3 Cl 0.52560992745288 0.82681358738101 0.26870243379943 35.453 > 3 4 Cl 0.47439007254713 0.30120365992813 0.23129756620057 35.453 > 4 5 Cl 0.82681358738101 0.52560992745288 0.23129756620057 35.453 > 5 6 Cl 0.69879634007187 0.17318641261899 0.23129756620057 35.453 > 6 7 Cl 0.36546300673853 0.85894326078621 0.06463089953391 35.453 > 7 8 Cl 0.49348025404767 0.63453699326147 0.06463089953391 35.453 > 8 9 Cl 0.14105673921379 0.50651974595232 0.06463089953391 35.453 > 9 10 Cl 0.19227659411954 0.03212967340520 0.10203576713276 35.453 > 10 11 Cl 0.96787032659480 0.16014692071434 0.10203576713276 35.453 > 11 12 Cl 0.83985307928566 0.80772340588046 0.10203576713276 35.453 > 12 13 Cl 0.96787032659480 0.80772340588046 0.60203576713276 35.453 > 1 14 Cl 0.83985307928566 0.03212967340520 0.60203576713276 35.453 > 2 15 Cl 0.19227659411954 0.16014692071434 0.60203576713276 35.453 > 3 16 Cl 0.14105673921379 0.63453699326147 0.56463089953391 35.453 > 4 17 Cl 0.49348025404767 0.85894326078621 0.56463089953391 35.453 > 5 18 Cl 0.36546300673853 0.50651974595232 0.56463089953391 35.453 > 6 19 Cl 0.03212967340520 0.19227659411954 0.39796423286724 35.453 > 7 20 Cl 0.16014692071434 0.96787032659480 0.39796423286724 35.453 > 8 21 Cl 0.80772340588046 0.83985307928566 0.39796423286724 35.453 > 9 22 Cl 0.85894326078621 0.36546300673853 0.43536910046609 35.453 > 10 23 Cl 0.63453699326147 0.49348025404767 0.43536910046609 35.453 > 11 24 Cl 0.50651974595232 0.14105673921379 0.43536910046609 35.453 > 12 25 Cl 0.63453699326147 0.14105673921379 0.93536910046609 35.453 > 1 26 Cl 0.50651974595232 0.36546300673853 0.93536910046609 35.453 > 2 27 Cl 0.85894326078621 0.49348025404767 0.93536910046609 35.453 > 3 28 Cl 0.80772340588046 0.96787032659480 0.89796423286724 35.453 > 4 29 Cl 0.16014692071434 0.19227659411954 0.89796423286724 35.453 > 5 30 Cl 0.03212967340520 0.83985307928566 0.89796423286724 35.453 > 6 31 Cl 0.69879634007187 0.52560992745288 0.73129756620057 35.453 > 7 32 Cl 0.82681358738101 0.30120365992813 0.73129756620057 35.453 > 8 33 Cl 0.47439007254713 0.17318641261899 0.73129756620057 35.453 > 9 34 Cl 0.52560992745288 0.69879634007187 0.76870243379943 35.453 > 10 35 Cl 0.30120365992813 0.82681358738101 0.76870243379943 35.453 > 11 36 Cl 0.17318641261899 0.47439007254712 0.76870243379943 35.453 > 12 37 K 0.33333333333333 0.66666666666667 0.91666666666667 39.098 > 37 38 K 0.33333333333333 0.66666666666667 0.41666666666667 39.098 > 38 39 K 0.04503501831518 0.71170168498185 0.08333333333333 39.098 > 39 40 K 0.66666666666667 0.95496498168482 0.08333333333333 39.098 > 40 41 K 0.28829831501815 0.33333333333333 0.08333333333333 39.098 > 41 42 K 0.62163164835148 0.62163164835148 0.25000000000000 39.098 > 42 43 K 0.00000000000000 0.37836835164852 0.25000000000000 39.098 > 43 44 K 0.37836835164852 0.00000000000000 0.25000000000000 39.098 > 44 45 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 37 46 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 38 47 K 0.71170168498185 0.04503501831518 0.41666666666667 39.098 > 39 48 K 0.33333333333333 0.28829831501815 0.41666666666667 39.098 > 40 49 K 0.95496498168482 0.66666666666667 0.41666666666667 39.098 > 41 50 K 0.28829831501815 0.95496498168482 0.58333333333333 39.098 > 42 51 K 0.66666666666667 0.71170168498185 0.58333333333333 39.098 > 43 52 K 0.04503501831518 0.33333333333333 0.58333333333333 39.098 > 44 53 K 0.66666666666667 0.33333333333333 0.58333333333333 39.098 > 37 54 K 0.66666666666667 0.33333333333333 0.08333333333333 39.098 > 38 55 K 0.37836835164852 0.37836835164852 0.75000000000000 39.098 > 39 56 K 0.00000000000000 0.62163164835148 0.75000000000000 39.098 > 40 57 K 0.62163164835148 0.00000000000000 0.75000000000000 39.098 > 41 58 K 0.95496498168482 0.28829831501815 0.91666666666667 39.098 > 42 59 K 0.33333333333333 0.04503501831518 0.91666666666667 39.098 > 43 60 K 0.71170168498185 0.66666666666667 0.91666666666667 39.098 > 44 61 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 61 62 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 62 63 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 61 64 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 62 65 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 61 66 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 62----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.6918793 -0.0000000 0.0000000 -0.0000000 2.6918793 0.0000000 0.0000000 0.0000000 2.6935157-------------------------- Born effective charges -------------------------- 1 Cl -1.0345461 0.1519347 -0.1085463 0.1133551 -1.2679820 0.2193210 -0.1046612 0.2041705 -1.1872186 2 Cl -1.3244969 0.0540481 0.2442107 0.0154685 -0.9780312 -0.0156567 0.2291474 -0.0114460 -1.1872186 3 Cl -1.0947492 -0.1481134 -0.1356645 -0.1866930 -1.2077789 -0.2036643 -0.1244862 -0.1927245 -1.1872186 4 Cl -1.3244969 -0.0540481 -0.2442107 -0.0154685 -0.9780312 -0.0156567 -0.2291474 -0.0114460 -1.1872186 5 Cl -1.0345461 -0.1519347 0.1085463 -0.1133551 -1.2679820 0.2193210 0.1046612 0.2041705 -1.1872186 6 Cl -1.0947492 0.1481134 0.1356645 0.1866930 -1.2077789 -0.2036643 0.1244862 -0.1927245 -1.1872186 7 Cl -1.0345461 0.1519347 -0.1085463 0.1133551 -1.2679820 0.2193210 -0.1046612 0.2041705 -1.1872186 8 Cl -1.3244969 0.0540481 0.2442107 0.0154685 -0.9780312 -0.0156567 0.2291474 -0.0114460 -1.1872186 9 Cl -1.0947492 -0.1481134 -0.1356645 -0.1866930 -1.2077789 -0.2036643 -0.1244862 -0.1927245 -1.1872186 10 Cl -1.3244969 -0.0540481 -0.2442107 -0.0154685 -0.9780312 -0.0156567 -0.2291474 -0.0114460 -1.1872186 11 Cl -1.0947492 0.1481134 0.1356645 0.1866930 -1.2077789 -0.2036643 0.1244862 -0.1927245 -1.1872186 12 Cl -1.0345461 -0.1519347 0.1085463 -0.1133551 -1.2679820 0.2193210 0.1046612 0.2041705 -1.1872186 13 K 0.9406674 -0.0000000 -0.0000000 -0.0000000 0.9406674 0.0000000 -0.0000000 -0.0000000 1.4962443 14 K 0.9406674 -0.0000000 -0.0000000 -0.0000000 0.9406674 0.0000000 -0.0000000 -0.0000000 1.4962443 15 K 1.2908322 -0.0639217 0.1357935 -0.0639217 1.2170218 -0.0784004 0.1161437 -0.0670556 1.1316837 16 K 1.2908322 0.0639217 -0.1357935 0.0639217 1.2170218 -0.0784004 -0.1161437 -0.0670556 1.1316837 17 K 1.1801166 -0.0000000 -0.0000000 -0.0000000 1.3277374 0.1568008 -0.0000000 0.1341112 1.1316837 18 K 1.2908322 -0.0639217 0.1357935 -0.0639217 1.2170218 -0.0784004 0.1161437 -0.0670556 1.1316837 19 K 1.2908322 0.0639217 -0.1357935 0.0639217 1.2170218 -0.0784004 -0.1161437 -0.0670556 1.1316837 20 K 1.1801166 -0.0000000 -0.0000000 -0.0000000 1.3277374 0.1568008 -0.0000000 0.1341112 1.1316837 21 Cd 2.2051359 0.0369493 -0.0000000 -0.0369493 2.2051359 0.0000000 -0.0000000 -0.0000000 2.2320162 22 Cd 2.2051359 -0.0369493 -0.0000000 0.0369493 2.2051359 0.0000000 -0.0000000 -0.0000000 2.2320162----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (zyy) 0.00000000 (zyy) 0.00000000 (zyy)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 6 6 6 ]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: 0.49, Number of G-points: 305, Lambda: 0.08Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/32) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 32Calculating 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 1.118 ( 0.000 0.000 0.000) 0.000 1.118 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.082 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.529 ( 0.000 0.000 0.000) 0.000 4.549 ( 0.000 0.000 0.000) 0.000 4.549 ( 0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.639 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 5.299 ( 0.000 0.000 0.000) 0.000 5.299 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.512 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 5.932 ( 0.000 0.000 0.000) 0.000 5.961 ( 0.000 0.000 0.000) 0.000 6.600 ( 0.000 0.000 0.000) 0.000 6.689 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/32) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.374 ( 12.768 7.371 11.775) 18.868 0.415 ( 14.430 8.331 12.489) 20.823 0.678 ( 22.052 12.732 22.459) 33.953 1.166 ( 1.344 0.776 5.136) 5.365 1.180 ( 4.704 2.716 1.887) 5.750 1.723 ( -4.308 -2.487 -2.015) 5.367 1.772 ( -2.138 -1.234 3.538) 4.314 1.890 ( 0.008 0.004 -7.545) 7.545 1.908 ( 1.393 0.804 -2.907) 3.322 2.047 ( -1.556 -0.898 -3.199) 3.669 2.053 ( 0.735 0.424 1.891) 2.073 2.189 ( -0.509 -0.294 -2.156) 2.235 2.250 ( 0.960 0.554 -3.975) 4.126 2.258 ( -2.845 -1.642 -9.754) 10.292 2.376 ( 2.351 1.358 -3.279) 4.257 2.442 ( -0.915 -0.528 0.194) 1.074 2.446 ( -2.039 -1.177 4.369) 4.963 2.586 ( -0.949 -0.548 2.573) 2.797 2.589 ( -6.008 -3.469 -1.043) 7.016 2.635 ( -2.118 -1.223 1.683) 2.969 2.667 ( -1.409 -0.813 1.949) 2.539 2.707 ( 0.531 0.307 5.127) 5.164 2.712 ( -1.105 -0.638 0.015) 1.276 2.884 ( 1.347 0.778 0.935) 1.815 2.912 ( 3.506 2.024 4.024) 5.708 2.982 ( -1.460 -0.843 -1.028) 1.975 2.999 ( -3.011 -1.738 0.025) 3.476 3.022 ( 1.148 0.663 0.081) 1.328 3.055 ( 2.639 1.524 4.963) 5.824 3.090 ( 0.354 0.205 -0.470) 0.623 3.202 ( -1.144 -0.661 0.276) 1.350 3.306 ( 2.388 1.379 1.333) 3.063 3.329 ( 2.236 1.291 0.063) 2.583 3.410 ( -2.680 -1.547 -0.765) 3.187 3.454 ( 0.387 0.224 -1.118) 1.204 3.587 ( -0.811 -0.468 -7.839) 7.894 3.600 ( -0.357 -0.206 -6.282) 6.295 3.634 ( 2.868 1.656 -10.084) 10.614 3.672 ( -3.622 -2.091 -4.146) 5.889 3.796 ( 2.355 1.360 1.249) 2.993 3.890 ( 2.500 1.443 -12.749) 13.072 3.987 ( 1.589 0.917 2.441) 3.054 4.010 ( -0.962 -0.555 -0.387) 1.176 4.087 ( 0.590 0.341 1.542) 1.686 4.209 ( -1.320 -0.762 -2.867) 3.247 4.233 ( -1.079 -0.623 2.318) 2.631 4.365 ( -1.037 -0.599 -2.300) 2.593 4.397 ( -2.968 -1.714 0.072) 3.428 4.457 ( -0.156 -0.090 -0.567) 0.595 4.553 ( 0.582 0.336 0.550) 0.869 4.559 ( 1.082 0.625 -2.702) 2.977 4.610 ( 3.065 1.769 -1.533) 3.857 4.642 ( 4.214 2.433 0.909) 4.950 4.739 ( 6.459 3.729 1.314) 7.573 5.173 ( -2.808 -1.621 -6.753) 7.491 5.216 ( -7.927 -4.576 -0.036) 9.153 5.352 ( -10.539 -6.085 15.670) 19.840 5.459 ( -0.578 -0.333 -7.226) 7.256 5.661 ( 5.603 3.235 4.687) 7.989 5.722 ( -4.685 -2.705 9.977) 11.349 5.919 ( 1.243 0.718 6.311) 6.472 5.964 ( 4.303 2.484 -1.790) 5.281 6.008 ( 2.130 1.229 4.508) 5.135 6.607 ( 0.421 0.243 0.440) 0.656 6.622 ( -3.181 -1.836 -1.398) 3.930 6.689 ( -0.249 -0.144 -0.120) 0.311======================= Grid point 2 (3/32) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.727 ( 11.541 6.663 10.899) 17.215 0.801 ( 12.870 7.431 11.026) 18.505 1.200 ( -1.303 -0.752 0.788) 1.698 1.261 ( 0.407 0.235 -0.891) 1.007 1.297 ( 16.838 9.721 17.513) 26.167 1.654 ( -2.229 -1.287 5.498) 6.071 1.760 ( -0.938 -0.542 2.780) 2.983 1.830 ( 1.036 0.598 -5.328) 5.460 1.912 ( 0.746 0.431 -0.802) 1.177 1.966 ( -1.835 -1.059 -6.093) 6.451 2.041 ( -1.062 -0.613 -3.950) 4.136 2.049 ( -2.741 -1.583 -11.573) 11.998 2.198 ( 0.930 0.537 -0.639) 1.250 2.250 ( 0.868 0.501 0.175) 1.018 2.347 ( -7.263 -4.193 -1.976) 8.616 2.400 ( -2.493 -1.439 -1.729) 3.358 2.400 ( 2.015 1.163 1.232) 2.633 2.548 ( -0.112 -0.065 1.804) 1.809 2.586 ( -2.833 -1.636 1.175) 3.476 2.624 ( -2.167 -1.251 3.761) 4.517 2.658 ( -0.885 -0.511 -0.855) 1.332 2.695 ( -5.277 -3.047 -4.586) 7.626 2.726 ( 2.357 1.361 2.214) 3.508 2.838 ( -3.314 -1.913 4.325) 5.774 2.980 ( -0.582 -0.336 -1.603) 1.739 2.988 ( -2.582 -1.491 0.796) 3.086 3.005 ( 4.553 2.629 -0.549) 5.286 3.053 ( 4.635 2.676 3.683) 6.497 3.122 ( 0.924 0.533 2.074) 2.332 3.145 ( -0.292 -0.169 2.585) 2.607 3.216 ( 0.906 0.523 8.005) 8.073 3.338 ( -2.674 -1.544 -1.064) 3.266 3.353 ( -0.068 -0.039 -4.765) 4.766 3.359 ( 0.739 0.427 -0.607) 1.048 3.433 ( 1.017 0.587 -3.717) 3.898 3.498 ( 1.460 0.843 -4.021) 4.360 3.509 ( -2.969 -1.714 -1.424) 3.712 3.551 ( -1.324 -0.764 -6.997) 7.162 3.609 ( 0.121 0.070 -1.123) 1.131 3.761 ( 0.502 0.290 -13.941) 13.953 3.855 ( 1.373 0.793 1.989) 2.544 3.936 ( -1.692 -0.977 -2.789) 3.406 4.059 ( 2.410 1.391 3.070) 4.144 4.167 ( 2.806 1.620 0.176) 3.245 4.173 ( -2.048 -1.182 2.204) 3.233 4.215 ( -4.273 -2.467 2.542) 5.551 4.287 ( -4.992 -2.882 0.784) 5.817 4.311 ( -0.345 -0.199 -4.119) 4.138 4.492 ( 2.041 1.179 -0.767) 2.479 4.542 ( 0.033 0.019 -1.795) 1.796 4.625 ( 5.697 3.289 2.688) 7.107 4.658 ( 2.388 1.379 -0.214) 2.766 4.693 ( 0.316 0.182 0.872) 0.945 4.876 ( 4.843 2.796 1.952) 5.923 5.043 ( -8.825 -5.095 -0.519) 10.203 5.101 ( 0.189 0.109 -3.524) 3.531 5.324 ( -7.163 -4.135 9.075) 12.278 5.359 ( 1.013 0.585 -9.859) 9.928 5.743 ( 3.032 1.751 -2.549) 4.331 5.745 ( -3.586 -2.071 7.413) 8.491 6.026 ( -1.519 -0.877 9.454) 9.615 6.028 ( 5.328 3.076 -3.693) 7.176 6.150 ( 6.305 3.640 7.052) 10.136 6.516 ( -4.333 -2.501 -5.114) 7.154 6.625 ( 0.740 0.427 0.888) 1.233 6.676 ( -0.592 -0.342 -0.795) 1.048======================= Grid point 3 (4/32) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 34Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.030 ( -8.945 -5.164 -8.676) 13.489 1.030 ( 8.945 5.164 8.676) 13.489 1.118 ( -9.220 -5.323 -7.873) 13.241 1.118 ( 9.220 5.323 7.873) 13.241 1.709 ( -7.879 -4.549 -9.957) 13.488 1.709 ( 7.879 4.549 9.957) 13.488 1.776 ( -2.344 -1.353 -10.532) 10.875 1.776 ( 2.344 1.353 10.532) 10.875 1.877 ( -3.959 -2.286 -1.261) 4.742 1.877 ( 3.959 2.286 1.261) 4.742 1.970 ( -0.957 -0.553 0.260) 1.136 1.970 ( 0.957 0.553 -0.260) 1.136 2.235 ( -3.517 -2.030 0.005) 4.061 2.235 ( 3.517 2.030 -0.005) 4.061 2.302 ( -4.141 -2.391 -2.713) 5.498 2.302 ( 4.141 2.391 2.713) 5.498 2.493 ( -4.566 -2.636 -2.931) 6.032 2.493 ( 4.566 2.636 2.931) 6.032 2.568 ( -1.692 -0.977 -1.076) 2.230 2.568 ( 1.692 0.977 1.076) 2.230 2.642 ( 1.052 0.607 -2.530) 2.807 2.642 ( -1.052 -0.607 2.530) 2.807 2.812 ( -4.163 -2.403 0.163) 4.810 2.812 ( 4.163 2.403 -0.163) 4.810 2.952 ( 1.382 0.798 -1.351) 2.091 2.952 ( -1.382 -0.798 1.351) 2.091 3.085 ( -4.539 -2.621 2.225) 5.694 3.085 ( 4.539 2.621 -2.225) 5.694 3.195 ( 0.180 0.104 -0.945) 0.967 3.195 ( -0.180 -0.104 0.945) 0.967 3.254 ( 2.331 1.346 -2.330) 3.560 3.254 ( -2.331 -1.346 2.330) 3.560 3.325 ( 1.501 0.866 -2.463) 3.011 3.325 ( -1.501 -0.866 2.463) 3.011 3.445 ( -2.580 -1.490 -3.179) 4.357 3.445 ( 2.580 1.490 3.179) 4.357 3.523 ( 0.772 0.446 -1.500) 1.745 3.523 ( -0.772 -0.446 1.500) 1.745 3.629 ( -0.285 -0.165 -6.919) 6.926 3.629 ( 0.285 0.165 6.919) 6.926 3.893 ( -0.698 -0.403 -1.738) 1.916 3.893 ( 0.698 0.403 1.738) 1.916 4.133 ( -3.271 -1.889 -1.115) 3.938 4.133 ( 3.271 1.889 1.115) 3.938 4.180 ( 0.925 0.534 -3.349) 3.516 4.180 ( -0.925 -0.534 3.349) 3.516 4.273 ( 1.458 0.842 -4.371) 4.684 4.273 ( -1.458 -0.842 4.371) 4.684 4.519 ( -0.767 -0.443 -1.141) 1.445 4.519 ( 0.767 0.443 1.141) 1.445 4.687 ( -1.020 -0.589 0.179) 1.191 4.687 ( 1.020 0.589 -0.179) 1.191 4.798 ( -7.268 -4.196 -4.914) 9.725 4.798 ( 7.268 4.196 4.914) 9.725 5.043 ( -1.982 -1.144 -4.786) 5.305 5.043 ( 1.982 1.144 4.786) 5.305 5.307 ( 5.081 2.934 -9.154) 10.873 5.307 ( -5.081 -2.934 9.154) 10.873 5.753 ( 3.203 1.849 -5.282) 6.448 5.753 ( -3.203 -1.849 5.282) 6.448 6.061 ( 3.916 2.261 -6.168) 7.648 6.061 ( -3.916 -2.261 6.168) 7.648 6.351 ( -5.807 -3.353 -7.441) 10.016 6.351 ( 5.807 3.353 7.441) 10.016 6.651 ( -0.816 -0.471 -1.079) 1.432 6.651 ( 0.816 0.471 1.079) 1.432======================= Grid point 8 (5/32) =======================q-point: ( 0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.548 ( 0.000 10.219 16.463) 19.377 0.566 ( 0.000 12.302 15.196) 19.552 0.981 ( 0.000 15.591 30.182) 33.971 1.189 ( 0.000 -0.533 7.607) 7.625 1.276 ( 0.000 6.560 4.759) 8.105 1.722 ( -0.000 -5.138 0.382) 5.153 1.788 ( -0.000 0.554 -8.604) 8.621 1.808 ( 0.000 0.414 -0.257) 0.487 1.866 ( 0.000 2.057 -1.423) 2.501 1.991 ( -0.000 -1.843 -5.648) 5.941 2.046 ( -0.000 -5.212 -6.052) 7.987 2.163 ( -0.000 0.909 -2.061) 2.252 2.167 ( -0.000 0.168 -3.214) 3.218 2.234 ( -0.000 0.866 -2.082) 2.255 2.336 ( 0.000 5.896 -3.729) 6.977 2.432 ( -0.000 -2.281 -1.442) 2.699 2.475 ( -0.000 -0.706 -0.018) 0.706 2.584 ( -0.000 -3.753 -0.171) 3.757 2.623 ( 0.000 -1.647 2.884) 3.321 2.662 ( -0.000 -1.672 1.167) 2.039 2.686 ( -0.000 -4.352 1.481) 4.597 2.722 ( -0.000 -2.594 2.032) 3.295 2.727 ( 0.000 -1.225 1.585) 2.003 2.882 ( 0.000 0.889 0.394) 0.972 2.940 ( -0.000 -5.948 -0.029) 5.948 2.978 ( 0.000 3.490 4.375) 5.597 2.993 ( -0.000 -1.979 -5.134) 5.502 3.035 ( 0.000 -0.187 2.347) 2.355 3.106 ( 0.000 2.697 3.200) 4.185 3.121 ( 0.000 2.916 6.225) 6.874 3.240 ( 0.000 2.185 4.320) 4.841 3.310 ( 0.000 0.454 2.345) 2.388 3.330 ( -0.000 -1.785 -1.346) 2.235 3.407 ( -0.000 -0.720 -1.140) 1.348 3.419 ( -0.000 -0.278 -3.885) 3.894 3.455 ( -0.000 1.787 -9.920) 10.080 3.513 ( -0.000 -2.120 -5.988) 6.353 3.569 ( -0.000 0.344 -2.274) 2.300 3.641 ( -0.000 0.304 -5.006) 5.015 3.740 ( -0.000 2.702 -3.814) 4.674 3.823 ( -0.000 4.996 -7.420) 8.945 3.934 ( -0.000 -3.167 -2.525) 4.051 4.030 ( -0.000 -0.941 -2.923) 3.071 4.108 ( 0.000 7.422 0.785) 7.463 4.215 ( 0.000 -3.645 5.411) 6.524 4.268 ( 0.000 -4.227 4.179) 5.944 4.336 ( -0.000 -1.589 -4.645) 4.909 4.382 ( 0.000 1.472 -0.759) 1.657 4.478 ( -0.000 0.976 -5.476) 5.562 4.505 ( -0.000 -0.039 -1.882) 1.882 4.565 ( 0.000 2.130 -1.646) 2.692 4.577 ( 0.000 0.969 1.496) 1.782 4.670 ( 0.000 3.528 2.010) 4.060 4.774 ( 0.000 3.792 5.427) 6.621 5.047 ( -0.000 -8.757 -4.833) 10.002 5.232 ( -0.000 1.629 -4.224) 4.527 5.360 ( -0.000 1.195 -10.707) 10.774 5.548 ( 0.000 -1.268 2.531) 2.831 5.587 ( 0.000 -9.600 9.356) 13.406 5.889 ( 0.000 1.144 1.653) 2.010 5.913 ( 0.000 -3.879 4.473) 5.921 6.024 ( 0.000 6.706 8.601) 10.906 6.078 ( 0.000 2.980 5.722) 6.452 6.600 ( -0.000 -4.951 -2.642) 5.612 6.613 ( 0.000 0.436 0.783) 0.896 6.686 ( -0.000 -0.665 -0.485) 0.823======================= Grid point 9 (6/32) =======================q-point: ( 0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.829 ( 4.134 8.931 14.057) 17.159 0.874 ( 6.784 9.296 13.198) 17.511 1.254 ( -5.761 -0.502 3.487) 6.753 1.315 ( -3.759 1.377 1.793) 4.386 1.463 ( 6.085 11.963 22.912) 26.554 1.649 ( 3.473 -1.966 -5.989) 7.197 1.771 ( -0.244 1.401 2.154) 2.581 1.825 ( 1.810 -0.663 0.253) 1.944 1.874 ( 1.643 -0.655 -7.009) 7.229 1.901 ( -2.711 -0.925 0.814) 2.978 1.919 ( 1.321 -2.397 -4.807) 5.531 2.080 ( -5.466 2.676 -4.001) 7.283 2.189 ( 0.418 0.036 -0.776) 0.882 2.250 ( 1.115 2.266 1.209) 2.800 2.369 ( 0.666 3.604 -1.987) 4.169 2.378 ( -2.019 -3.937 -1.728) 4.750 2.416 ( -2.003 -2.719 -0.016) 3.377 2.541 ( -0.386 0.627 -2.482) 2.589 2.613 ( -2.438 -3.825 -0.311) 4.547 2.641 ( -0.848 -4.402 -2.243) 5.013 2.660 ( 0.075 -1.905 1.136) 2.219 2.687 ( -3.129 -2.886 -1.615) 4.553 2.736 ( 0.294 -0.396 1.569) 1.645 2.871 ( -1.280 -2.486 0.479) 2.837 2.914 ( 0.872 -5.332 -1.565) 5.625 2.922 ( 3.577 0.914 -1.809) 4.112 3.016 ( -2.149 0.148 -3.244) 3.894 3.098 ( 2.659 3.138 5.770) 7.086 3.131 ( 0.556 -4.236 0.254) 4.280 3.209 ( 0.836 1.811 3.286) 3.844 3.244 ( -0.862 -2.873 -0.805) 3.106 3.277 ( -1.275 -0.866 -5.462) 5.675 3.345 ( -0.083 1.077 -1.529) 1.872 3.379 ( 0.848 3.716 3.992) 5.519 3.419 ( 2.613 -0.430 1.490) 3.038 3.455 ( 1.054 3.923 -1.272) 4.256 3.487 ( 1.347 -0.680 -0.364) 1.552 3.534 ( -2.049 -2.171 0.419) 3.014 3.607 ( -0.803 0.831 1.194) 1.662 3.682 ( -3.588 3.987 -5.218) 7.483 3.833 ( 3.624 2.882 -2.320) 5.179 3.878 ( 1.389 -1.473 -4.690) 5.109 4.016 ( 3.091 -2.263 -1.337) 4.057 4.151 ( 0.735 3.978 -2.498) 4.754 4.232 ( -2.131 -1.988 -3.570) 4.609 4.242 ( -2.979 -1.440 0.451) 3.339 4.271 ( -0.332 -3.276 0.543) 3.337 4.323 ( -1.991 -1.125 -2.001) 3.039 4.477 ( 1.435 2.108 1.015) 2.745 4.506 ( 1.826 0.739 -2.067) 2.855 4.586 ( 3.113 3.821 -1.818) 5.253 4.616 ( 3.103 2.178 -1.405) 4.043 4.710 ( 0.687 0.810 1.397) 1.755 4.877 ( 1.714 2.380 3.554) 4.608 4.962 ( 2.159 -8.790 -0.803) 9.087 5.158 ( -4.329 -0.403 -3.615) 5.655 5.257 ( -1.043 3.690 -8.469) 9.296 5.488 ( -6.972 -3.061 6.044) 9.722 5.663 ( 4.410 -4.253 2.009) 6.447 5.884 ( -4.156 -3.239 5.562) 7.662 5.938 ( 3.582 2.748 -3.782) 5.889 6.146 ( -2.084 1.981 5.408) 6.125 6.217 ( 3.183 5.978 9.802) 11.914 6.495 ( -3.651 -4.682 -4.226) 7.288 6.631 ( 0.511 0.554 0.999) 1.252 6.669 ( -0.391 -0.493 -0.999) 1.181======================= Grid point 10 (7/32) =======================q-point: ( 0.50 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.066 ( -5.179 0.125 -0.184) 5.183 1.097 ( -2.467 2.491 4.645) 5.820 1.165 ( -3.915 1.413 2.612) 4.914 1.178 ( -3.152 2.417 3.817) 5.509 1.628 ( -0.092 -2.821 -8.109) 8.586 1.683 ( -1.604 -3.719 -3.783) 5.542 1.762 ( -0.394 3.541 2.196) 4.185 1.863 ( 0.735 0.037 1.106) 1.329 1.892 ( 0.894 2.202 2.862) 3.720 1.916 ( 1.241 -0.356 3.946) 4.152 1.964 ( -0.911 2.184 0.728) 2.476 2.003 ( 0.197 4.030 7.534) 8.547 2.199 ( 2.639 0.847 -0.850) 2.899 2.268 ( -3.003 -0.994 -0.774) 3.256 2.304 ( -0.658 -0.809 0.370) 1.106 2.330 ( -1.438 0.149 1.513) 2.093 2.478 ( 1.432 -0.084 -1.256) 1.906 2.500 ( -0.116 -0.393 0.085) 0.419 2.531 ( 2.389 1.426 -2.619) 3.821 2.560 ( -2.483 -2.406 -2.039) 4.014 2.625 ( -1.284 -0.599 -0.882) 1.669 2.667 ( 0.969 -1.303 0.501) 1.699 2.742 ( 1.591 -0.411 -3.350) 3.731 2.816 ( -2.264 -1.530 -3.919) 4.778 2.901 ( 2.189 -2.018 -0.598) 3.037 2.950 ( 1.375 -1.908 0.033) 2.352 2.999 ( 5.594 0.083 -0.778) 5.649 3.058 ( 1.360 -8.130 -3.132) 8.818 3.137 ( -1.091 -2.735 -6.120) 6.792 3.223 ( 1.161 0.877 3.853) 4.119 3.242 ( -1.799 1.560 0.412) 2.417 3.284 ( 0.430 0.799 2.963) 3.099 3.336 ( -0.725 5.174 -3.160) 6.106 3.402 ( -2.728 4.372 1.669) 5.417 3.452 ( 1.402 -0.908 -0.652) 1.793 3.492 ( -1.803 -2.318 0.708) 3.021 3.519 ( 1.646 0.722 6.138) 6.396 3.543 ( -0.711 0.598 5.637) 5.713 3.619 ( -2.831 2.252 -0.075) 3.618 3.696 ( 3.746 0.337 7.033) 7.975 3.851 ( 1.270 -1.334 -2.057) 2.761 3.890 ( 2.837 2.872 0.454) 4.062 4.034 ( 4.979 -2.299 -2.707) 6.116 4.121 ( -0.939 -1.087 -3.915) 4.170 4.141 ( -0.626 -0.229 -6.675) 6.708 4.185 ( 2.505 1.986 -3.093) 4.449 4.264 ( -1.870 1.233 -1.343) 2.612 4.305 ( 0.390 -3.037 1.411) 3.372 4.504 ( 1.139 -0.530 0.755) 1.466 4.525 ( 0.456 0.360 1.047) 1.197 4.641 ( 1.800 2.917 -1.001) 3.571 4.661 ( 3.012 2.358 -2.723) 4.695 4.778 ( 5.264 1.986 2.725) 6.251 4.825 ( -6.325 -4.217 -0.328) 7.608 4.998 ( 3.540 -2.439 -0.017) 4.299 5.039 ( -0.568 -2.113 -6.690) 7.039 5.230 ( -0.315 5.367 -1.939) 5.715 5.455 ( -5.267 -1.946 7.051) 9.014 5.691 ( 1.888 -1.697 -0.039) 2.539 5.850 ( -4.617 -4.351 5.076) 8.125 5.954 ( 3.309 4.015 -7.759) 9.342 6.162 ( -4.051 -0.224 3.886) 5.618 6.340 ( -6.130 -3.504 -5.016) 8.662 6.403 ( 3.322 3.868 7.657) 9.200 6.647 ( -0.650 -0.386 -1.065) 1.306 6.656 ( 0.753 0.482 0.907) 1.274======================= Grid point 11 (8/32) =======================q-point: (-0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.804 ( -16.090 -2.196 -4.539) 16.861 0.878 ( -17.044 -3.152 -5.170) 18.088 1.170 ( -0.077 -1.950 -0.692) 2.070 1.361 ( -12.511 -0.102 1.017) 12.553 1.393 ( -13.152 0.857 -1.325) 13.247 1.578 ( 3.619 -0.994 -1.328) 3.981 1.686 ( 0.405 1.041 -6.912) 7.001 1.882 ( 1.320 -0.551 0.021) 1.431 1.947 ( -2.653 1.383 4.376) 5.301 1.968 ( 3.605 -0.525 1.066) 3.796 2.056 ( 4.001 -0.876 6.698) 7.851 2.173 ( 1.367 2.365 7.476) 7.959 2.231 ( -1.666 0.108 2.325) 2.862 2.247 ( 1.648 0.554 -0.570) 1.830 2.298 ( 4.346 2.615 0.512) 5.098 2.378 ( 2.620 0.141 -0.115) 2.627 2.421 ( -1.810 -0.890 0.058) 2.018 2.474 ( 1.487 -0.264 -5.910) 6.100 2.555 ( 2.329 -0.038 0.738) 2.443 2.593 ( -0.716 2.955 -2.124) 3.709 2.643 ( 1.677 -1.885 0.635) 2.602 2.695 ( 2.156 0.766 1.175) 2.572 2.706 ( 1.087 -1.442 -3.565) 3.996 2.750 ( 3.589 2.370 -2.421) 4.935 2.904 ( 2.815 -3.153 -1.742) 4.571 2.948 ( 1.062 -2.580 -0.997) 2.963 3.010 ( -1.103 -2.568 -1.206) 3.044 3.061 ( 2.318 -0.170 0.216) 2.335 3.083 ( 3.020 0.063 -1.763) 3.497 3.199 ( -3.351 3.447 -0.059) 4.808 3.218 ( -5.179 0.065 -0.577) 5.211 3.270 ( -0.636 -2.045 -1.504) 2.617 3.371 ( 0.899 0.356 0.652) 1.166 3.445 ( -3.038 2.438 2.162) 4.455 3.469 ( -1.340 -0.988 1.577) 2.293 3.504 ( 3.334 1.777 3.691) 5.281 3.559 ( 1.909 1.238 2.931) 3.710 3.606 ( 1.029 -0.202 4.815) 4.928 3.651 ( -0.289 0.265 4.507) 4.524 3.813 ( 1.463 1.820 -0.451) 2.379 3.845 ( 2.812 -5.351 5.105) 7.912 3.947 ( 2.623 1.685 -3.923) 5.010 4.034 ( -1.477 0.722 2.741) 3.197 4.102 ( 4.241 -0.624 -3.245) 5.376 4.123 ( 4.583 0.138 -2.187) 5.080 4.210 ( -1.183 2.423 -4.832) 5.533 4.227 ( 4.140 1.300 -0.333) 4.352 4.314 ( 2.639 -2.646 0.964) 3.860 4.527 ( -1.285 0.041 3.461) 3.692 4.545 ( 0.909 -0.379 0.911) 1.342 4.647 ( -1.429 -0.757 -4.515) 4.796 4.661 ( -2.988 1.699 1.668) 3.821 4.718 ( -2.523 -0.349 1.083) 2.768 4.879 ( -2.015 -0.937 -5.237) 5.689 4.940 ( 7.287 2.384 0.144) 7.669 5.050 ( 5.764 -4.146 -3.064) 7.733 5.254 ( -0.132 4.372 -1.255) 4.551 5.472 ( -2.395 0.064 6.180) 6.628 5.695 ( -0.955 -1.650 2.192) 2.905 5.798 ( -3.226 -2.167 -0.790) 3.966 5.917 ( 0.732 1.906 -7.005) 7.297 6.119 ( -5.967 -1.622 2.188) 6.559 6.170 ( -7.546 -1.315 -3.877) 8.585 6.536 ( 3.007 1.714 4.090) 5.358 6.625 ( -0.693 -0.228 -0.650) 0.977 6.677 ( 0.655 0.228 0.484) 0.846======================= Grid point 12 (9/32) =======================q-point: (-0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.522 ( -18.377 0.000 0.000) 18.377 0.569 ( -19.881 0.000 0.000) 19.881 0.913 ( -30.924 0.000 0.000) 30.924 1.132 ( -1.081 0.000 0.000) 1.081 1.297 ( -11.330 0.000 0.000) 11.330 1.671 ( 7.062 -0.000 -0.000) 7.062 1.708 ( 4.584 -0.000 -0.000) 4.584 1.907 ( 1.801 -0.000 -0.000) 1.801 1.949 ( -1.524 0.000 0.000) 1.524 2.024 ( 3.444 -0.000 -0.000) 3.444 2.082 ( -2.913 0.000 0.000) 2.913 2.199 ( -0.529 0.000 0.000) 0.529 2.263 ( 1.607 -0.000 -0.000) 1.607 2.332 ( 2.631 -0.000 -0.000) 2.631 2.351 ( 2.990 -0.000 -0.000) 2.990 2.409 ( 0.908 -0.000 -0.000) 0.908 2.411 ( 2.292 -0.000 -0.000) 2.292 2.503 ( 5.443 -0.000 -0.000) 5.443 2.587 ( 1.470 -0.000 -0.000) 1.470 2.605 ( 0.091 -0.000 -0.000) 0.091 2.616 ( 3.353 -0.000 -0.000) 3.353 2.678 ( -1.111 0.000 0.000) 1.111 2.701 ( 0.836 -0.000 -0.000) 0.836 2.883 ( 2.106 -0.000 -0.000) 2.106 2.883 ( 4.202 -0.000 -0.000) 4.202 2.961 ( -0.969 0.000 0.000) 0.969 2.965 ( 2.754 -0.000 -0.000) 2.754 3.059 ( -3.678 0.000 0.000) 3.678 3.085 ( -0.807 0.000 0.000) 0.807 3.120 ( -7.672 0.000 0.000) 7.672 3.208 ( 0.453 -0.000 -0.000) 0.453 3.264 ( 2.767 -0.000 -0.000) 2.767 3.382 ( 1.777 -0.000 -0.000) 1.777 3.398 ( -5.168 0.000 0.000) 5.168 3.457 ( -0.498 0.000 0.000) 0.498 3.607 ( 3.301 -0.000 -0.000) 3.301 3.644 ( 2.205 -0.000 -0.000) 2.205 3.660 ( 2.149 -0.000 -0.000) 2.149 3.683 ( 3.001 -0.000 -0.000) 3.001 3.789 ( -2.147 0.000 0.000) 2.147 3.915 ( 1.890 -0.000 -0.000) 1.890 3.954 ( 6.219 -0.000 -0.000) 6.219 4.060 ( -2.497 0.000 0.000) 2.497 4.081 ( -3.648 0.000 0.000) 3.648 4.159 ( 5.281 -0.000 -0.000) 5.281 4.227 ( 3.333 -0.000 -0.000) 3.333 4.320 ( 7.247 -0.000 -0.000) 7.247 4.353 ( 2.906 -0.000 -0.000) 2.906 4.512 ( -5.279 0.000 0.000) 5.279 4.551 ( -0.062 0.000 0.000) 0.062 4.580 ( -0.874 0.000 0.000) 0.874 4.656 ( -1.526 0.000 0.000) 1.526 4.697 ( -3.572 0.000 0.000) 3.572 4.811 ( -1.378 0.000 0.000) 1.378 5.048 ( 3.543 -0.000 -0.000) 3.543 5.086 ( 9.649 -0.000 -0.000) 9.649 5.266 ( 0.808 -0.000 -0.000) 0.808 5.497 ( -0.190 0.000 0.000) 0.190 5.661 ( -6.306 0.000 0.000) 6.306 5.730 ( -1.811 0.000 0.000) 1.811 5.884 ( -0.296 0.000 0.000) 0.296 6.027 ( -5.586 0.000 0.000) 5.586 6.051 ( -6.810 0.000 0.000) 6.810 6.604 ( 2.521 -0.000 -0.000) 2.521 6.611 ( -0.621 0.000 0.000) 0.621 6.687 ( 0.340 -0.000 -0.000) 0.340======================= Grid point 15 (10/32) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.027 ( 0.000 7.207 10.545) 12.773 1.030 ( 0.000 7.223 12.716) 14.625 1.337 ( -0.000 0.299 -1.970) 1.992 1.448 ( 0.000 2.715 12.836) 13.120 1.493 ( -0.000 -2.081 -9.533) 9.758 1.650 ( -0.000 -6.225 -8.727) 10.720 1.765 ( 0.000 8.681 13.660) 16.185 1.802 ( 0.000 2.840 1.710) 3.315 1.817 ( -0.000 -2.094 -6.160) 6.506 1.954 ( 0.000 4.158 12.244) 12.931 1.958 ( 0.000 1.298 2.622) 2.926 2.104 ( -0.000 1.709 -2.945) 3.404 2.171 ( -0.000 -0.668 -0.511) 0.840 2.303 ( 0.000 3.810 3.815) 5.391 2.347 ( -0.000 2.069 -6.138) 6.477 2.348 ( -0.000 -2.303 -1.058) 2.534 2.405 ( 0.000 -0.196 0.464) 0.504 2.525 ( -0.000 -2.185 -2.057) 3.001 2.551 ( -0.000 -5.104 -5.714) 7.661 2.586 ( -0.000 -2.707 -1.856) 3.283 2.616 ( -0.000 -3.366 -3.358) 4.754 2.693 ( -0.000 -2.867 0.176) 2.872 2.744 ( 0.000 -1.962 2.861) 3.469 2.843 ( -0.000 -1.671 -4.124) 4.450 2.882 ( -0.000 -0.856 -0.738) 1.130 2.888 ( -0.000 0.071 -0.456) 0.461 2.972 ( -0.000 -3.419 -4.704) 5.816 3.023 ( -0.000 -7.547 -4.750) 8.917 3.123 ( -0.000 -1.220 -0.588) 1.354 3.200 ( 0.000 -0.785 2.741) 2.851 3.259 ( -0.000 1.459 -2.950) 3.291 3.300 ( 0.000 3.600 1.720) 3.990 3.301 ( 0.000 1.260 -0.225) 1.280 3.395 ( 0.000 -1.462 1.790) 2.311 3.454 ( -0.000 5.812 -5.626) 8.089 3.483 ( 0.000 4.621 6.837) 8.252 3.549 ( 0.000 -0.491 9.107) 9.120 3.550 ( 0.000 -3.391 3.133) 4.617 3.638 ( 0.000 1.418 2.042) 2.486 3.736 ( 0.000 2.637 -0.738) 2.738 3.782 ( 0.000 2.730 -1.442) 3.088 3.816 ( -0.000 -0.708 -1.905) 2.032 3.959 ( -0.000 -2.922 -0.230) 2.931 4.133 ( -0.000 3.834 -4.073) 5.593 4.161 ( -0.000 -2.144 -7.596) 7.892 4.167 ( -0.000 -6.200 -8.120) 10.217 4.282 ( -0.000 1.219 -2.990) 3.229 4.293 ( -0.000 -1.152 -2.166) 2.453 4.492 ( 0.000 0.412 3.629) 3.652 4.515 ( 0.000 1.067 0.859) 1.370 4.592 ( 0.000 2.284 -1.623) 2.802 4.605 ( 0.000 8.380 0.823) 8.421 4.721 ( 0.000 -0.023 1.421) 1.421 4.883 ( -0.000 -7.568 1.974) 7.821 4.935 ( 0.000 0.983 3.501) 3.637 5.074 ( -0.000 -0.588 -11.250) 11.266 5.258 ( 0.000 1.316 -0.773) 1.526 5.573 ( 0.000 0.244 0.612) 0.659 5.625 ( 0.000 -6.484 6.683) 9.312 5.891 ( -0.000 4.792 -4.747) 6.745 5.929 ( -0.000 -5.047 3.367) 6.067 6.226 ( 0.000 2.369 2.995) 3.819 6.352 ( 0.000 5.373 8.470) 10.031 6.439 ( -0.000 -5.074 -3.175) 5.985 6.643 ( 0.000 0.481 0.927) 1.044 6.656 ( -0.000 -0.491 -1.140) 1.241======================= Grid point 16 (11/32) =======================q-point: ( 0.50 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.143 ( -2.577 1.122 2.612) 3.837 1.187 ( -1.681 0.838 2.458) 3.093 1.287 ( -7.368 0.270 -1.090) 7.453 1.300 ( -5.866 3.086 3.978) 7.730 1.523 ( 1.225 -1.703 -4.641) 5.093 1.688 ( 3.465 2.208 7.854) 8.864 1.736 ( 0.424 -2.122 -5.219) 5.650 1.821 ( 4.977 -0.440 -0.966) 5.089 1.933 ( -1.476 3.028 1.434) 3.662 1.975 ( -4.155 0.801 1.145) 4.384 2.063 ( -3.722 2.303 2.388) 4.986 2.132 ( 0.737 2.312 10.111) 10.398 2.166 ( 0.324 -0.352 -0.428) 0.642 2.275 ( -0.956 0.681 -1.317) 1.764 2.317 ( -1.759 0.261 -0.615) 1.881 2.375 ( -1.445 -0.205 3.452) 3.748 2.436 ( -2.265 -2.438 -4.601) 5.678 2.461 ( 1.877 -0.934 -3.724) 4.273 2.477 ( 6.034 3.527 -0.030) 6.989 2.549 ( -1.024 -1.346 -1.314) 2.141 2.595 ( 4.318 -2.371 -1.608) 5.182 2.647 ( -2.205 -1.192 0.323) 2.527 2.730 ( -3.442 -1.579 -1.065) 3.933 2.771 ( -1.325 -3.231 -4.190) 5.454 2.866 ( 1.928 0.608 -1.836) 2.731 2.885 ( 3.532 -1.621 -1.205) 4.069 2.941 ( 2.171 -0.964 0.902) 2.541 2.951 ( 0.748 -3.812 -2.152) 4.440 3.090 ( -0.856 -1.501 -1.611) 2.362 3.222 ( -0.236 -0.253 -2.080) 2.109 3.257 ( 2.701 0.505 2.088) 3.451 3.322 ( 0.339 0.722 0.727) 1.079 3.363 ( 0.364 2.321 1.851) 2.991 3.411 ( 1.748 0.021 0.213) 1.761 3.441 ( 0.565 3.225 -2.372) 4.043 3.542 ( -3.152 -2.499 5.202) 6.576 3.584 ( -0.275 5.295 1.708) 5.571 3.616 ( -2.316 0.675 2.033) 3.155 3.688 ( 2.182 -2.048 4.469) 5.379 3.705 ( -1.654 1.249 1.765) 2.722 3.830 ( 3.577 -2.153 -0.167) 4.179 3.837 ( 2.755 0.857 1.869) 3.438 3.967 ( 2.050 -0.409 -0.057) 2.092 4.038 ( 1.250 -3.217 -6.813) 7.638 4.062 ( -0.430 -0.902 -4.604) 4.711 4.146 ( 1.574 4.454 -2.013) 5.135 4.228 ( -0.179 -0.047 -5.268) 5.271 4.264 ( 1.225 -2.725 -2.262) 3.748 4.521 ( 0.138 0.374 0.995) 1.072 4.548 ( 0.119 -0.198 4.131) 4.137 4.608 ( 1.941 2.557 -2.843) 4.288 4.693 ( -0.510 6.318 2.974) 7.001 4.765 ( 2.477 1.770 2.862) 4.179 4.852 ( 0.338 -7.078 1.259) 7.197 4.926 ( -1.825 -0.708 -8.267) 8.496 4.960 ( -0.968 -0.449 -1.340) 1.713 5.262 ( 0.313 1.105 0.337) 1.197 5.560 ( -2.678 -0.095 2.263) 3.507 5.666 ( 1.806 -3.759 4.267) 5.966 5.869 ( -0.517 2.860 -5.853) 6.535 5.915 ( -1.123 -2.099 1.743) 2.950 6.247 ( -2.573 0.880 1.915) 3.326 6.343 ( -3.929 -2.924 -2.368) 5.440 6.475 ( 1.125 2.922 4.929) 5.840 6.638 ( -0.252 -0.362 -0.950) 1.047 6.658 ( 0.515 0.287 0.542) 0.801======================= Grid point 17 (12/32) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.993 ( -14.706 0.000 0.000) 14.706 1.073 ( -15.811 0.000 0.000) 15.811 1.174 ( -1.807 0.000 0.000) 1.807 1.439 ( 7.689 -0.000 -0.000) 7.689 1.527 ( 1.228 -0.000 -0.000) 1.228 1.617 ( -17.060 0.000 0.000) 17.060 1.664 ( -4.296 0.000 0.000) 4.296 1.886 ( -3.959 0.000 0.000) 3.959 1.899 ( 6.374 -0.000 -0.000) 6.374 2.025 ( 6.714 -0.000 -0.000) 6.714 2.031 ( -4.360 0.000 0.000) 4.360 2.185 ( 4.193 -0.000 -0.000) 4.193 2.204 ( 0.702 -0.000 -0.000) 0.702 2.267 ( -1.544 0.000 0.000) 1.544 2.313 ( -0.939 0.000 0.000) 0.939 2.362 ( 0.290 -0.000 -0.000) 0.290 2.375 ( -0.018 0.000 0.000) 0.018 2.491 ( -3.567 0.000 0.000) 3.567 2.494 ( 5.174 -0.000 -0.000) 5.174 2.615 ( 5.330 -0.000 -0.000) 5.330 2.625 ( 0.475 -0.000 -0.000) 0.475 2.645 ( 4.330 -0.000 -0.000) 4.330 2.662 ( -4.064 0.000 0.000) 4.064 2.709 ( 0.893 -0.000 -0.000) 0.893 2.863 ( 0.314 -0.000 -0.000) 0.314 2.921 ( -0.123 0.000 0.000) 0.123 2.968 ( 6.390 -0.000 -0.000) 6.390 3.002 ( 5.589 -0.000 -0.000) 5.589 3.051 ( -1.872 0.000 0.000) 1.872 3.207 ( 0.092 -0.000 -0.000) 0.092 3.274 ( -1.554 0.000 0.000) 1.554 3.327 ( -5.983 0.000 0.000) 5.983 3.357 ( 1.897 -0.000 -0.000) 1.897 3.466 ( 4.416 -0.000 -0.000) 4.416 3.498 ( 5.517 -0.000 -0.000) 5.517 3.523 ( -3.826 0.000 0.000) 3.826 3.538 ( -4.423 0.000 0.000) 4.423 3.634 ( 0.792 -0.000 -0.000) 0.792 3.685 ( -2.311 0.000 0.000) 2.311 3.782 ( 4.413 -0.000 -0.000) 4.413 3.850 ( 3.291 -0.000 -0.000) 3.291 3.880 ( -1.803 0.000 0.000) 1.803 4.009 ( 8.142 -0.000 -0.000) 8.142 4.015 ( 2.985 -0.000 -0.000) 2.985 4.076 ( 2.092 -0.000 -0.000) 2.092 4.170 ( 0.819 -0.000 -0.000) 0.819 4.198 ( 0.703 -0.000 -0.000) 0.703 4.260 ( 2.754 -0.000 -0.000) 2.754 4.539 ( 0.971 -0.000 -0.000) 0.971 4.590 ( -0.462 0.000 0.000) 0.462 4.599 ( 0.684 -0.000 -0.000) 0.684 4.742 ( -2.146 0.000 0.000) 2.146 4.782 ( -5.763 0.000 0.000) 5.763 4.824 ( 0.176 -0.000 -0.000) 0.176 4.864 ( 6.151 -0.000 -0.000) 6.151 4.955 ( 2.178 -0.000 -0.000) 2.178 5.275 ( -0.291 0.000 0.000) 0.291 5.544 ( -2.457 0.000 0.000) 2.457 5.710 ( 2.307 -0.000 -0.000) 2.307 5.804 ( -3.657 0.000 0.000) 3.657 5.901 ( -1.060 0.000 0.000) 1.060 6.217 ( -4.397 0.000 0.000) 4.397 6.233 ( -7.362 0.000 0.000) 7.362 6.536 ( 1.913 -0.000 -0.000) 1.913 6.626 ( -0.400 0.000 0.000) 0.400 6.671 ( 0.697 -0.000 -0.000) 0.697======================= Grid point 23 (13/32) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.190 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.335 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 -0.000 0.000) 0.000 1.808 ( -0.000 0.000 -0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.310 ( -0.000 -0.000 -0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.494 ( -0.000 -0.000 -0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 -0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.245 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.376 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.450 ( 0.000 0.000 0.000) 0.000 3.613 ( -0.000 0.000 -0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.643 ( 0.000 -0.000 0.000) 0.000 3.674 ( -0.000 0.000 -0.000) 0.000 3.724 ( 0.000 -0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.869 ( -0.000 0.000 -0.000) 0.000 3.910 ( 0.000 -0.000 0.000) 0.000 3.966 ( -0.000 0.000 -0.000) 0.000 4.057 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 4.565 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 -0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 4.784 ( -0.000 -0.000 0.000) 0.000 4.821 ( -0.000 0.000 -0.000) 0.000 4.832 ( 0.000 0.000 0.000) 0.000 4.990 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 5.583 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 -0.000) 0.000 5.856 ( 0.000 -0.000 0.000) 0.000 5.922 ( 0.000 0.000 0.000) 0.000 6.279 ( 0.000 0.000 0.000) 0.000 6.347 ( 0.000 0.000 0.000) 0.000 6.510 ( 0.000 0.000 0.000) 0.000 6.631 ( 0.000 0.000 0.000) 0.000 6.659 ( 0.000 0.000 0.000) 0.000======================= Grid point 46 (14/32) =======================q-point: ( 0.17 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 28Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.676 ( 0.000 -0.000 19.521) 19.521 0.676 ( 0.000 -0.000 19.521) 19.521 1.236 ( 0.000 -0.000 32.898) 32.898 1.298 ( 0.000 -0.000 8.417) 8.417 1.298 ( 0.000 -0.000 8.417) 8.417 1.655 ( -0.000 0.000 -11.220) 11.220 1.773 ( -0.000 0.000 -5.302) 5.302 1.822 ( 0.000 -0.000 3.265) 3.265 1.822 ( 0.000 -0.000 3.265) 3.265 1.931 ( -0.000 0.000 -6.983) 6.983 2.076 ( -0.000 0.000 -8.202) 8.202 2.076 ( -0.000 0.000 -8.202) 8.202 2.151 ( 0.000 -0.000 4.166) 4.166 2.220 ( -0.000 0.000 -1.653) 1.653 2.220 ( -0.000 0.000 -1.653) 1.653 2.442 ( -0.000 0.000 -2.430) 2.430 2.442 ( -0.000 0.000 -2.430) 2.430 2.658 ( 0.000 0.000 -0.245) 0.245 2.658 ( 0.000 0.000 -0.245) 0.245 2.678 ( 0.000 -0.000 2.859) 2.859 2.724 ( -0.000 0.000 -0.204) 0.204 2.749 ( 0.000 -0.000 0.377) 0.377 2.797 ( 0.000 -0.000 3.297) 3.297 2.885 ( -0.000 0.000 -2.527) 2.527 2.885 ( -0.000 0.000 -2.527) 2.527 2.968 ( -0.000 0.000 -4.224) 4.224 2.968 ( -0.000 0.000 -4.224) 4.224 3.124 ( 0.000 -0.000 2.929) 2.929 3.129 ( 0.000 -0.000 5.653) 5.653 3.129 ( 0.000 -0.000 5.653) 5.653 3.325 ( -0.000 0.000 -3.328) 3.328 3.325 ( -0.000 0.000 -3.328) 3.328 3.330 ( 0.000 -0.000 13.811) 13.811 3.369 ( -0.000 0.000 -0.946) 0.946 3.369 ( -0.000 0.000 -0.946) 0.946 3.417 ( -0.000 0.000 -6.174) 6.174 3.515 ( -0.000 0.000 -1.046) 1.046 3.515 ( -0.000 0.000 -1.046) 1.046 3.617 ( -0.000 0.000 -2.793) 2.793 3.617 ( -0.000 0.000 -2.793) 2.793 3.690 ( -0.000 0.000 -3.969) 3.969 3.939 ( -0.000 0.000 -6.245) 6.245 4.037 ( 0.000 -0.000 1.007) 1.007 4.037 ( 0.000 -0.000 1.007) 1.007 4.291 ( -0.000 0.000 -5.999) 5.999 4.291 ( -0.000 0.000 -5.999) 5.999 4.345 ( 0.000 -0.000 3.870) 3.870 4.345 ( 0.000 -0.000 3.870) 3.870 4.422 ( -0.000 0.000 -6.087) 6.087 4.422 ( -0.000 0.000 -6.087) 6.087 4.539 ( -0.000 0.000 -1.954) 1.954 4.539 ( -0.000 0.000 -1.954) 1.954 4.700 ( 0.000 -0.000 4.392) 4.392 4.819 ( 0.000 -0.000 6.718) 6.718 5.123 ( -0.000 0.000 -1.934) 1.934 5.123 ( -0.000 0.000 -1.934) 1.934 5.213 ( -0.000 0.000 -12.609) 12.609 5.670 ( 0.000 -0.000 4.198) 4.198 5.670 ( 0.000 -0.000 4.198) 4.198 5.839 ( -0.000 0.000 -4.775) 4.775 6.053 ( 0.000 -0.000 8.161) 8.161 6.053 ( 0.000 -0.000 8.161) 8.161 6.121 ( 0.000 -0.000 5.653) 5.653 6.612 ( -0.000 0.000 -3.892) 3.892 6.620 ( 0.000 -0.000 0.989) 0.989 6.689 ( -0.000 0.000 -1.240) 1.240======================= Grid point 47 (15/32) =======================q-point: ( 0.33 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.924 ( 3.774 2.179 17.570) 18.102 0.946 ( 5.584 3.224 16.540) 17.752 1.302 ( -6.915 -3.993 1.731) 8.171 1.383 ( -4.356 -2.515 4.777) 6.937 1.572 ( 4.479 2.586 -4.503) 6.857 1.617 ( 4.496 2.596 23.307) 23.879 1.761 ( 4.346 2.509 -2.345) 5.539 1.798 ( -3.812 -2.201 -8.074) 9.196 1.869 ( 0.466 0.269 -7.254) 7.274 1.875 ( 1.182 0.683 6.997) 7.129 1.939 ( -1.411 -0.815 2.337) 2.848 2.013 ( -2.084 -1.203 -2.709) 3.623 2.192 ( -0.545 -0.315 -0.264) 0.683 2.229 ( 1.723 0.995 0.403) 2.030 2.277 ( 7.025 4.056 -0.495) 8.126 2.383 ( -1.164 -0.672 -3.207) 3.477 2.436 ( 0.656 0.379 -2.339) 2.459 2.541 ( -6.273 -3.622 -1.192) 7.341 2.630 ( -4.507 -2.602 -6.197) 8.093 2.675 ( -2.515 -1.452 -2.843) 4.064 2.686 ( -0.438 -0.253 -0.480) 0.697 2.719 ( -3.525 -2.035 0.190) 4.074 2.781 ( -3.624 -2.093 1.771) 4.545 2.849 ( 1.252 0.723 -4.476) 4.704 2.888 ( 0.541 0.312 -1.059) 1.229 2.905 ( 4.050 2.338 -3.044) 5.580 3.043 ( -7.105 -4.102 0.173) 8.206 3.069 ( 6.356 3.670 2.104) 7.635 3.181 ( 0.284 0.164 0.487) 0.588 3.221 ( 0.795 0.459 3.346) 3.470 3.241 ( -2.364 -1.365 -2.993) 4.051 3.281 ( -0.478 -0.276 -4.113) 4.150 3.286 ( -2.343 -1.353 -6.115) 6.686 3.325 ( 2.147 1.239 -3.122) 3.987 3.443 ( 4.174 2.410 -2.238) 5.314 3.495 ( 0.136 0.078 11.568) 11.569 3.500 ( 0.657 0.379 2.172) 2.301 3.566 ( 1.653 0.955 3.614) 4.088 3.621 ( -3.241 -1.871 2.049) 4.267 3.644 ( 1.021 0.589 8.259) 8.342 3.725 ( 5.437 3.139 -1.412) 6.435 3.869 ( -0.858 -0.495 -2.130) 2.349 4.040 ( 1.444 0.834 0.169) 1.676 4.053 ( 1.536 0.887 -5.306) 5.595 4.158 ( -1.485 -0.857 -8.323) 8.498 4.238 ( -3.763 -2.173 -9.860) 10.775 4.287 ( -0.857 -0.495 -5.077) 5.173 4.293 ( 3.370 1.946 -4.630) 6.048 4.469 ( 3.058 1.765 6.041) 6.997 4.473 ( 1.995 1.152 1.879) 2.973 4.525 ( 1.937 1.118 -2.064) 3.044 4.545 ( 2.448 1.414 -2.548) 3.806 4.735 ( 0.207 0.120 2.279) 2.291 4.897 ( 0.929 0.536 3.972) 4.114 5.071 ( -0.820 -0.474 -9.241) 9.289 5.100 ( 0.831 0.480 -1.828) 2.064 5.104 ( -2.423 -1.399 -1.797) 3.325 5.625 ( -6.374 -3.680 6.143) 9.587 5.738 ( -0.551 -0.318 3.883) 3.935 5.820 ( 3.842 2.218 -6.084) 7.530 6.032 ( -5.921 -3.419 5.790) 8.960 6.183 ( 0.119 0.069 4.325) 4.327 6.244 ( 5.502 3.177 8.300) 10.453 6.518 ( -4.877 -2.816 -4.087) 6.958 6.635 ( 0.492 0.284 0.968) 1.123 6.665 ( -0.650 -0.375 -1.222) 1.434======================= Grid point 48 (16/32) =======================q-point: ( 0.50 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.118 ( -11.791 -6.808 -1.230) 13.671 1.166 ( 2.572 1.485 12.137) 12.495 1.217 ( -11.627 -6.713 -2.401) 13.638 1.219 ( 5.915 3.415 12.207) 13.988 1.580 ( -2.346 -1.355 -6.043) 6.623 1.699 ( -1.399 -0.808 -0.351) 1.653 1.764 ( -4.228 -2.441 -0.818) 4.950 1.823 ( 2.205 1.273 -4.646) 5.298 1.847 ( 6.295 3.634 -1.523) 7.427 1.947 ( 1.136 0.656 3.488) 3.726 1.980 ( 1.723 0.995 4.920) 5.307 2.080 ( 1.829 1.056 13.166) 13.334 2.186 ( 0.402 0.232 -0.210) 0.509 2.243 ( 1.388 0.801 -2.898) 3.312 2.320 ( -2.368 -1.367 -3.292) 4.280 2.383 ( -2.851 -1.646 4.927) 5.926 2.442 ( 6.265 3.617 0.932) 7.294 2.456 ( -2.994 -1.729 -5.892) 6.832 2.500 ( 3.392 1.958 -0.680) 3.975 2.604 ( -0.350 -0.202 -4.320) 4.339 2.608 ( -6.655 -3.842 -1.716) 7.874 2.674 ( -0.444 -0.256 -1.193) 1.299 2.729 ( -2.967 -1.713 0.410) 3.450 2.790 ( -2.419 -1.397 -4.156) 5.007 2.895 ( 1.667 0.963 -2.973) 3.542 2.947 ( 2.229 1.287 -0.639) 2.652 2.988 ( 1.896 1.095 0.120) 2.193 3.072 ( -0.632 -0.365 -6.489) 6.530 3.147 ( -1.936 -1.118 -3.381) 4.053 3.175 ( -2.363 -1.364 -3.634) 4.544 3.270 ( 5.257 3.035 3.959) 7.247 3.283 ( -0.968 -0.559 4.689) 4.820 3.303 ( 1.010 0.583 1.335) 1.773 3.373 ( 2.668 1.540 3.589) 4.730 3.443 ( 1.207 0.697 -2.709) 3.047 3.549 ( -0.014 -0.008 -0.018) 0.024 3.567 ( -5.291 -3.054 4.096) 7.355 3.583 ( 4.043 2.334 0.325) 4.680 3.631 ( -1.372 -0.792 6.074) 6.278 3.776 ( 0.945 0.546 7.358) 7.439 3.801 ( 3.258 1.881 0.466) 3.791 3.915 ( 2.965 1.712 6.929) 7.729 3.994 ( 0.988 0.570 -7.328) 7.416 4.033 ( 0.983 0.568 -5.960) 6.067 4.091 ( -1.166 -0.673 -6.639) 6.774 4.129 ( 4.695 2.711 -1.105) 5.533 4.215 ( -0.154 -0.089 -6.263) 6.266 4.299 ( 2.830 1.634 -4.642) 5.676 4.520 ( 0.814 0.470 1.843) 2.069 4.539 ( 1.766 1.019 0.003) 2.039 4.572 ( 2.495 1.441 -0.992) 3.048 4.598 ( 3.440 1.986 3.073) 5.023 4.781 ( 2.482 1.433 2.030) 3.512 4.869 ( -5.979 -3.452 -1.244) 7.015 4.941 ( -0.863 -0.498 -9.632) 9.684 5.081 ( 2.077 1.199 -0.073) 2.400 5.116 ( 1.335 0.771 -0.846) 1.758 5.591 ( -5.576 -3.219 7.447) 9.844 5.762 ( -2.446 -1.412 6.117) 6.738 5.804 ( 3.157 1.823 -9.610) 10.278 5.977 ( -5.746 -3.317 3.945) 7.719 6.208 ( -1.894 -1.093 2.912) 3.641 6.361 ( -7.173 -4.141 -3.344) 8.932 6.417 ( 4.860 2.806 4.944) 7.479 6.641 ( -0.582 -0.336 -0.946) 1.160 6.657 ( 0.770 0.445 0.629) 1.089======================= Grid point 49 (17/32) =======================q-point: (-0.33 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.870 ( -14.153 -8.171 0.762) 16.360 0.950 ( -15.153 -8.749 0.314) 17.500 1.205 ( -3.789 -2.187 -0.667) 4.425 1.421 ( 1.534 0.886 9.871) 10.029 1.466 ( -17.848 -10.304 -0.474) 20.614 1.613 ( -4.316 -2.492 -6.517) 8.205 1.617 ( 2.652 1.531 6.912) 7.560 1.842 ( 3.873 2.236 -2.826) 5.291 1.938 ( 4.315 2.491 -1.217) 5.129 1.960 ( -0.224 -0.130 -1.660) 1.680 2.094 ( 2.808 1.621 0.491) 3.279 2.197 ( 0.760 0.439 0.087) 0.882 2.219 ( 3.050 1.761 -0.061) 3.522 2.262 ( 0.950 0.549 -2.153) 2.417 2.311 ( 2.318 1.338 11.598) 11.903 2.366 ( 0.445 0.257 -0.399) 0.650 2.387 ( 0.253 0.146 -4.906) 4.915 2.478 ( -4.153 -2.398 1.228) 4.951 2.533 ( 0.651 0.376 -2.537) 2.646 2.556 ( 2.425 1.400 -1.021) 2.981 2.663 ( 9.274 5.354 1.308) 10.788 2.668 ( 0.453 0.262 -0.133) 0.540 2.688 ( -2.324 -1.342 1.606) 3.128 2.711 ( -1.496 -0.864 -2.478) 3.021 2.890 ( 1.794 1.036 -3.815) 4.341 2.966 ( 0.438 0.253 0.082) 0.513 3.006 ( -1.444 -0.834 -2.847) 3.299 3.050 ( 4.075 2.353 -0.939) 4.798 3.103 ( -2.437 -1.407 -1.094) 3.019 3.114 ( 0.724 0.418 -0.082) 0.840 3.272 ( -3.284 -1.896 4.098) 5.583 3.305 ( -0.390 -0.225 -0.404) 0.605 3.358 ( -0.653 -0.377 -0.686) 1.019 3.450 ( -0.965 -0.557 3.066) 3.262 3.502 ( 0.674 0.389 2.868) 2.972 3.522 ( 0.979 0.565 3.380) 3.564 3.557 ( 2.335 1.348 -0.042) 2.697 3.622 ( 2.237 1.292 -4.778) 5.432 3.645 ( 0.294 0.169 -1.839) 1.870 3.821 ( -0.853 -0.492 -0.515) 1.111 3.876 ( 3.303 1.907 3.184) 4.968 3.899 ( -0.788 -0.455 -3.262) 3.386 4.035 ( 5.166 2.982 -3.348) 6.840 4.045 ( 4.950 2.858 -3.506) 6.706 4.125 ( 1.108 0.640 11.254) 11.327 4.130 ( -1.161 -0.671 -6.387) 6.526 4.230 ( 4.635 2.676 1.859) 5.666 4.308 ( 3.512 2.027 -3.362) 5.267 4.546 ( 0.827 0.477 -0.268) 0.991 4.561 ( 1.482 0.856 -2.113) 2.719 4.588 ( -1.780 -1.028 0.511) 2.118 4.666 ( -0.020 -0.011 2.415) 2.415 4.746 ( -3.737 -2.158 -0.252) 4.322 4.826 ( 0.172 0.099 -1.587) 1.600 4.884 ( 3.975 2.295 -1.082) 4.716 5.125 ( 1.631 0.941 -1.497) 2.405 5.128 ( 3.200 1.848 -1.202) 3.886 5.573 ( -5.184 -2.993 5.465) 8.105 5.727 ( 1.752 1.012 -10.314) 10.510 5.796 ( -3.041 -1.756 9.195) 9.843 5.907 ( -4.612 -2.662 0.184) 5.328 6.177 ( -4.379 -2.528 1.942) 5.417 6.197 ( -7.493 -4.326 -0.723) 8.683 6.527 ( 3.736 2.157 0.448) 4.338 6.624 ( -0.532 -0.307 -0.274) 0.673 6.675 ( 0.684 0.395 0.091) 0.796======================= Grid point 50 (18/32) =======================q-point: (-0.17 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.641 ( -14.383 -8.304 7.101) 18.063 0.698 ( -15.701 -9.065 7.051) 19.453 1.103 ( -21.122 -12.195 10.458) 26.538 1.149 ( -4.389 -2.534 3.035) 5.908 1.383 ( -9.847 -5.685 3.435) 11.878 1.617 ( 6.011 3.470 -0.217) 6.944 1.762 ( 2.227 1.286 6.470) 6.962 1.879 ( 2.538 1.465 -2.341) 3.751 1.893 ( -0.545 -0.315 -7.163) 7.191 1.992 ( 3.364 1.942 -3.055) 4.942 2.073 ( 0.369 0.213 -5.613) 5.629 2.196 ( -0.270 -0.156 -1.074) 1.118 2.225 ( -0.688 -0.397 -5.958) 6.010 2.246 ( 1.346 0.777 -1.269) 2.007 2.393 ( 3.133 1.809 -0.775) 3.700 2.401 ( 2.509 1.448 -0.086) 2.898 2.432 ( -0.513 -0.296 3.590) 3.639 2.533 ( 1.455 0.840 1.662) 2.363 2.545 ( 4.221 2.437 6.389) 8.036 2.585 ( 2.396 1.383 -1.331) 3.070 2.657 ( 0.147 0.085 -1.480) 1.490 2.686 ( -1.043 -0.602 4.314) 4.479 2.697 ( 0.438 0.253 0.014) 0.506 2.826 ( 8.048 4.647 -1.916) 9.489 2.880 ( 1.388 0.801 -2.479) 2.952 2.949 ( -2.134 -1.232 2.750) 3.693 3.000 ( 0.852 0.492 2.852) 3.016 3.043 ( -2.092 -1.208 -1.805) 3.016 3.102 ( 1.401 0.809 -0.081) 1.619 3.142 ( -0.082 -0.047 0.424) 0.434 3.241 ( -5.671 -3.274 6.081) 8.936 3.305 ( 1.757 1.014 -1.354) 2.439 3.324 ( -1.049 -0.605 -0.768) 1.434 3.433 ( -2.493 -1.439 1.490) 3.241 3.454 ( -1.701 -0.982 -1.327) 2.370 3.557 ( 1.166 0.673 -7.435) 7.556 3.571 ( 2.089 1.206 -9.304) 9.612 3.614 ( 1.267 0.731 -5.476) 5.668 3.682 ( 5.355 3.092 4.274) 7.517 3.738 ( -1.818 -1.050 -7.827) 8.103 3.895 ( 0.027 0.015 0.684) 0.684 3.988 ( 4.044 2.335 2.496) 5.294 4.017 ( -3.304 -1.908 -6.001) 7.111 4.113 ( 4.254 2.456 0.442) 4.932 4.138 ( 3.734 2.156 4.351) 6.125 4.197 ( -1.105 -0.638 0.796) 1.503 4.324 ( 3.557 2.054 -0.202) 4.112 4.360 ( 2.925 1.689 0.657) 3.441 4.514 ( -1.303 -0.752 -1.267) 1.966 4.540 ( -0.081 -0.047 -3.799) 3.800 4.568 ( -1.216 -0.702 2.239) 2.643 4.632 ( -2.120 -1.224 -2.644) 3.603 4.720 ( -2.092 -1.208 0.962) 2.600 4.815 ( -2.942 -1.699 0.792) 3.489 4.973 ( 6.558 3.786 -3.584) 8.378 5.191 ( 4.938 2.851 -0.062) 5.702 5.236 ( 6.941 4.008 13.850) 16.002 5.484 ( -2.873 -1.659 -6.644) 7.426 5.644 ( -5.148 -2.972 -2.952) 6.638 5.843 ( 0.745 0.430 -0.981) 1.305 5.849 ( -2.944 -1.699 9.756) 10.331 6.095 ( -5.235 -3.023 3.791) 7.136 6.097 ( -6.405 -3.698 2.167) 7.707 6.570 ( 2.966 1.712 -3.069) 4.598 6.615 ( -0.506 -0.292 0.377) 0.695 6.683 ( 0.412 0.238 -0.354) 0.593======================= Grid point 53 (19/32) =======================q-point: ( 0.33 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.112 ( 0.000 1.645 15.870) 15.955 1.116 ( 0.000 2.416 15.800) 15.984 1.366 ( -0.000 -4.364 1.638) 4.662 1.444 ( -0.000 -2.276 -5.499) 5.952 1.515 ( 0.000 2.731 6.223) 6.796 1.686 ( -0.000 -8.398 -6.102) 10.380 1.712 ( 0.000 4.771 -2.005) 5.175 1.771 ( -0.000 -0.846 -6.143) 6.201 1.853 ( 0.000 3.238 13.490) 13.873 1.943 ( 0.000 7.509 -3.109) 8.127 1.970 ( 0.000 -0.537 2.440) 2.498 2.066 ( 0.000 3.353 7.734) 8.429 2.188 ( 0.000 -0.533 0.681) 0.865 2.214 ( -0.000 3.381 -3.799) 5.086 2.289 ( 0.000 3.457 5.199) 6.243 2.345 ( -0.000 -0.792 -3.153) 3.251 2.398 ( -0.000 1.563 -2.883) 3.279 2.550 ( -0.000 -2.538 -2.452) 3.529 2.570 ( -0.000 -4.031 -8.122) 9.067 2.622 ( -0.000 -5.108 -2.509) 5.691 2.632 ( -0.000 -4.478 -1.954) 4.885 2.730 ( -0.000 -1.945 -1.075) 2.222 2.803 ( -0.000 3.052 -5.619) 6.394 2.809 ( -0.000 -2.350 1.490) 2.783 2.863 ( 0.000 -0.886 1.040) 1.366 2.887 ( -0.000 -2.213 0.935) 2.402 3.031 ( -0.000 -2.519 0.807) 2.645 3.079 ( -0.000 -0.818 -3.740) 3.828 3.116 ( -0.000 -9.934 -5.061) 11.149 3.205 ( -0.000 1.217 -2.303) 2.605 3.244 ( 0.000 5.077 2.057) 5.478 3.255 ( 0.000 -0.556 2.711) 2.768 3.293 ( 0.000 1.381 -0.994) 1.702 3.309 ( 0.000 4.739 -1.201) 4.889 3.411 ( 0.000 4.698 -2.367) 5.261 3.471 ( -0.000 -0.105 -0.030) 0.109 3.563 ( 0.000 4.174 -1.667) 4.494 3.686 ( 0.000 -3.897 5.884) 7.058 3.689 ( 0.000 1.400 6.225) 6.381 3.706 ( 0.000 -2.193 12.130) 12.327 3.778 ( 0.000 2.719 6.967) 7.479 3.856 ( 0.000 -1.544 2.337) 2.801 3.991 ( -0.000 -2.330 -2.308) 3.280 3.997 ( -0.000 3.124 -6.804) 7.487 4.066 ( -0.000 0.347 -10.067) 10.073 4.127 ( -0.000 -3.072 -9.699) 10.174 4.202 ( -0.000 1.487 -7.680) 7.823 4.230 ( -0.000 5.724 -6.373) 8.567 4.496 ( -0.000 0.980 -1.510) 1.800 4.507 ( 0.000 2.460 -0.224) 2.470 4.539 ( 0.000 2.482 6.551) 7.005 4.546 ( 0.000 1.429 3.981) 4.229 4.753 ( 0.000 -0.287 2.438) 2.454 4.936 ( 0.000 1.275 2.073) 2.434 4.955 ( -0.000 -0.452 -9.828) 9.838 5.035 ( -0.000 -6.161 0.126) 6.162 5.144 ( -0.000 4.813 -4.042) 6.285 5.697 ( -0.000 0.273 -5.662) 5.669 5.715 ( 0.000 -6.586 7.254) 9.798 5.817 ( 0.000 1.136 4.336) 4.482 6.075 ( -0.000 -8.103 3.258) 8.734 6.235 ( 0.000 1.007 3.369) 3.517 6.326 ( 0.000 7.385 5.130) 8.992 6.479 ( -0.000 -3.909 -3.903) 5.524 6.644 ( 0.000 0.420 0.664) 0.785 6.651 ( -0.000 -0.528 -1.206) 1.317======================= Grid point 54 (20/32) =======================q-point: ( 0.50 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.223 ( -7.221 -5.466 3.628) 9.756 1.269 ( -0.832 -3.688 7.442) 8.347 1.310 ( -8.235 -3.523 0.478) 8.969 1.328 ( -1.360 2.012 8.753) 9.084 1.537 ( 0.692 -2.546 -0.300) 2.655 1.692 ( 5.499 2.381 0.946) 6.066 1.712 ( 1.423 -1.659 -4.592) 5.085 1.777 ( 2.340 4.335 -1.272) 5.088 1.874 ( -6.726 5.700 -2.681) 9.215 1.959 ( 3.664 -0.604 -0.085) 3.714 2.003 ( -0.534 4.379 -1.304) 4.600 2.188 ( -0.057 1.058 -3.769) 3.915 2.194 ( -0.860 -1.097 1.782) 2.262 2.229 ( 1.690 4.593 10.845) 11.898 2.301 ( -1.847 -0.004 -2.104) 2.800 2.412 ( 3.202 1.416 -0.060) 3.501 2.422 ( 4.143 1.416 0.201) 4.383 2.438 ( -2.816 -1.452 -2.454) 4.007 2.470 ( -3.023 -3.342 1.391) 4.716 2.540 ( -0.196 -0.883 -3.000) 3.134 2.626 ( 2.646 -2.349 -1.600) 3.884 2.665 ( -3.791 -2.213 -1.926) 4.794 2.743 ( -1.353 -1.743 -2.191) 3.109 2.781 ( -2.961 -2.548 -1.289) 4.113 2.867 ( -2.101 -0.656 0.824) 2.350 2.891 ( 4.802 -1.230 -0.732) 5.011 2.980 ( -1.039 -2.701 0.433) 2.926 3.024 ( 0.413 -1.456 -3.208) 3.547 3.045 ( 1.435 -4.647 -1.531) 5.099 3.212 ( 1.210 0.496 -0.826) 1.547 3.251 ( -0.659 2.930 -0.655) 3.074 3.302 ( 2.930 -0.520 2.524) 3.902 3.368 ( -1.507 2.123 3.265) 4.176 3.383 ( 4.606 4.705 2.780) 7.147 3.431 ( 0.761 2.368 1.491) 2.900 3.490 ( 2.506 2.884 -3.369) 5.094 3.562 ( -0.330 2.719 -3.110) 4.144 3.670 ( -4.682 -4.100 4.245) 7.533 3.692 ( -2.662 -1.201 1.879) 3.472 3.806 ( 0.655 -2.234 2.002) 3.070 3.820 ( 1.554 -1.670 -0.774) 2.409 3.917 ( 0.686 -0.316 2.620) 2.727 3.935 ( 3.303 -0.509 -6.279) 7.113 3.952 ( -0.447 2.421 -3.288) 4.108 4.037 ( 4.329 1.295 -2.824) 5.329 4.081 ( 1.941 1.447 3.957) 4.639 4.162 ( -0.092 2.244 -1.067) 2.486 4.216 ( 2.541 4.648 -6.843) 8.654 4.500 ( 1.072 1.628 -1.194) 2.286 4.521 ( 1.547 3.321 -3.109) 4.805 4.599 ( -0.692 -0.141 5.097) 5.146 4.649 ( 1.935 2.619 5.607) 6.485 4.800 ( 0.304 0.677 5.140) 5.194 4.846 ( -0.645 -1.267 -7.006) 7.149 4.928 ( -5.464 0.539 -1.682) 5.742 4.983 ( 2.864 -5.400 -1.530) 6.301 5.139 ( 0.844 6.120 -4.385) 7.576 5.642 ( 2.029 2.185 -7.614) 8.177 5.719 ( -3.037 -7.056 5.550) 9.477 5.872 ( -1.871 -1.531 8.306) 8.651 6.017 ( -2.094 -7.107 1.078) 7.487 6.260 ( -1.653 0.226 1.990) 2.597 6.369 ( -3.226 -3.382 -2.812) 5.454 6.444 ( 1.183 5.041 1.339) 5.348 6.635 ( -0.233 -0.316 -0.615) 0.730 6.656 ( 0.499 0.441 0.153) 0.683======================= Grid point 55 (21/32) =======================q-point: (-0.33 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.051 ( -14.073 -4.068 3.906) 15.161 1.135 ( -14.519 -4.381 3.991) 15.682 1.232 ( -3.290 -5.208 2.183) 6.536 1.440 ( 5.503 -1.342 -0.328) 5.674 1.589 ( -0.131 -3.672 3.429) 5.026 1.648 ( -8.159 -2.375 -0.471) 8.510 1.694 ( -2.024 -0.354 6.798) 7.102 1.814 ( -0.726 5.815 -1.704) 6.103 1.867 ( 4.902 3.342 -1.615) 6.148 1.964 ( -3.719 4.075 -5.086) 7.504 2.000 ( 3.499 -0.769 -6.368) 7.307 2.163 ( 2.254 1.185 -4.495) 5.166 2.209 ( 2.076 -0.472 2.967) 3.652 2.248 ( -1.849 0.116 -1.190) 2.202 2.355 ( -2.250 -2.381 -0.790) 3.369 2.366 ( -0.445 0.125 1.324) 1.402 2.410 ( 1.491 -1.273 6.491) 6.781 2.473 ( 2.946 0.462 -1.670) 3.418 2.509 ( 0.243 -0.244 0.424) 0.547 2.570 ( -1.446 2.497 -0.643) 2.956 2.593 ( 4.684 3.047 0.747) 5.637 2.651 ( 1.924 -0.356 -1.676) 2.576 2.701 ( -0.014 0.077 0.771) 0.775 2.730 ( -1.240 -2.547 2.643) 3.875 2.843 ( -0.944 0.819 -1.634) 2.057 2.945 ( 3.392 -0.365 0.650) 3.473 2.984 ( 2.316 -0.936 -1.881) 3.127 2.995 ( 1.352 -0.785 -1.020) 1.867 3.043 ( 2.296 -2.083 1.532) 3.458 3.200 ( -3.373 2.635 0.313) 4.292 3.268 ( -0.129 -1.121 1.260) 1.692 3.344 ( 1.629 -1.530 -0.693) 2.340 3.364 ( -2.353 1.785 0.998) 3.118 3.454 ( 2.745 -0.735 -4.185) 5.059 3.498 ( 3.818 -0.026 -0.584) 3.862 3.505 ( -1.126 -0.019 1.159) 1.616 3.553 ( 0.998 5.376 -2.635) 6.070 3.610 ( -5.097 -2.513 1.877) 5.984 3.648 ( -3.593 -0.662 -0.538) 3.693 3.750 ( 1.244 0.487 -7.337) 7.457 3.828 ( 3.934 -0.960 -1.621) 4.362 3.943 ( -0.510 2.155 -0.225) 2.226 3.975 ( 5.195 0.492 4.136) 6.658 3.994 ( 3.980 1.497 -0.824) 4.331 4.058 ( 2.664 0.739 -1.952) 3.384 4.162 ( 2.738 1.780 1.024) 3.423 4.232 ( 2.205 2.330 -0.340) 3.226 4.248 ( 2.736 0.919 6.057) 6.710 4.516 ( 1.309 1.795 -3.634) 4.260 4.521 ( 1.033 2.014 -2.681) 3.509 4.630 ( -1.000 -0.812 2.852) 3.129 4.717 ( -1.744 0.931 1.323) 2.379 4.768 ( -3.250 -1.557 -2.425) 4.344 4.849 ( 0.959 1.480 -0.444) 1.819 4.871 ( -1.452 1.654 5.576) 5.995 4.994 ( 6.061 -3.563 -0.233) 7.035 5.168 ( 1.371 6.970 -1.581) 7.277 5.567 ( -0.341 0.248 -11.871) 11.878 5.690 ( -2.106 -3.988 6.436) 7.859 5.895 ( -3.551 -5.654 1.850) 6.928 5.967 ( -2.540 -1.770 6.948) 7.607 6.222 ( -3.849 -2.884 -1.117) 4.938 6.270 ( -5.303 -1.647 1.996) 5.901 6.491 ( 2.118 2.884 -3.223) 4.816 6.628 ( -0.355 0.028 0.307) 0.470 6.666 ( 0.708 0.290 -0.346) 0.840======================= Grid point 56 (22/32) =======================q-point: (-0.17 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.891 ( -14.155 -3.034 8.554) 16.815 0.955 ( -15.190 -2.932 7.470) 17.179 1.207 ( -1.055 -3.026 5.142) 6.059 1.392 ( -0.390 -6.248 -5.374) 8.250 1.495 ( -16.069 -3.159 11.826) 20.201 1.616 ( 1.304 -0.339 4.132) 4.347 1.787 ( 0.564 -1.191 6.587) 6.718 1.823 ( -1.281 2.696 -3.853) 4.874 1.888 ( -1.225 2.684 -2.441) 3.829 1.920 ( 2.885 2.032 -3.690) 5.106 1.937 ( 2.763 0.905 -9.943) 10.359 2.149 ( 2.051 -2.342 -4.323) 5.327 2.215 ( -1.408 0.243 -1.564) 2.119 2.258 ( -0.613 0.153 2.004) 2.101 2.327 ( 3.354 -1.536 -1.070) 3.841 2.370 ( 2.207 0.681 -0.857) 2.463 2.432 ( -0.874 -2.581 0.201) 2.732 2.534 ( 3.140 -0.085 4.015) 5.097 2.551 ( 2.486 0.889 0.230) 2.650 2.595 ( 2.054 2.652 0.452) 3.385 2.629 ( 0.455 0.199 -1.501) 1.581 2.671 ( 3.465 0.221 -2.226) 4.125 2.731 ( -1.995 0.517 1.752) 2.705 2.785 ( 3.049 2.319 4.398) 5.832 2.839 ( 2.206 3.244 -1.510) 4.204 2.959 ( 1.170 -3.280 -0.626) 3.538 2.996 ( 2.124 0.611 1.318) 2.574 3.047 ( 4.819 2.487 -1.377) 5.595 3.083 ( -0.244 1.428 2.044) 2.505 3.186 ( -2.328 2.650 1.391) 3.792 3.256 ( -0.623 -3.135 1.255) 3.434 3.316 ( -0.183 -1.829 -2.301) 2.945 3.366 ( -1.528 2.112 0.446) 2.645 3.427 ( 0.234 -0.169 -3.837) 3.848 3.458 ( -3.861 -3.295 -0.971) 5.168 3.483 ( -0.747 1.147 -2.517) 2.865 3.512 ( -0.840 -0.098 -4.182) 4.266 3.557 ( -2.232 -0.219 0.107) 2.245 3.647 ( 0.582 -3.339 -3.108) 4.599 3.710 ( 1.616 3.607 -1.576) 4.255 3.854 ( 1.927 -2.451 -0.681) 3.191 3.931 ( 1.507 1.176 -5.840) 6.145 4.015 ( -1.026 3.826 -2.189) 4.526 4.118 ( 4.535 0.466 6.383) 7.844 4.137 ( 4.767 3.171 2.399) 6.208 4.220 ( 1.312 2.637 -0.635) 3.013 4.273 ( 2.478 -1.356 0.646) 2.898 4.318 ( 1.563 -3.031 1.210) 3.619 4.487 ( 0.021 0.795 -1.902) 2.061 4.522 ( 0.382 1.510 -2.179) 2.678 4.624 ( -2.022 1.244 0.905) 2.540 4.668 ( -5.722 0.765 -0.062) 5.773 4.726 ( 0.316 -1.419 -0.391) 1.506 4.883 ( 1.693 0.161 -1.025) 1.986 4.893 ( -1.693 4.128 -0.029) 4.462 5.097 ( 7.615 -0.708 1.538) 7.801 5.309 ( 7.064 2.607 9.702) 12.281 5.406 ( -2.627 -1.230 -10.507) 10.900 5.691 ( -5.248 -1.307 0.301) 5.417 5.804 ( 1.257 -3.273 0.340) 3.523 6.003 ( -5.090 1.713 4.570) 7.051 6.140 ( -1.807 -5.426 2.422) 6.211 6.226 ( -6.422 -0.813 5.798) 8.690 6.488 ( 3.265 0.719 -5.445) 6.389 6.629 ( -0.633 0.197 0.806) 1.044 6.671 ( 0.630 0.055 -0.730) 0.965======================= Grid point 60 (23/32) =======================q-point: ( 0.50 0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.275 ( -0.000 -5.759 2.286) 6.196 1.276 ( -0.000 -7.647 3.362) 8.354 1.386 ( 0.000 -2.330 5.403) 5.884 1.418 ( -0.000 -2.227 1.467) 2.667 1.525 ( 0.000 -2.319 3.415) 4.128 1.670 ( 0.000 6.414 -1.134) 6.514 1.678 ( 0.000 1.707 1.546) 2.303 1.719 ( -0.000 -1.961 -8.897) 9.111 1.936 ( 0.000 2.022 2.902) 3.537 1.976 ( 0.000 9.567 -2.714) 9.945 1.995 ( -0.000 4.615 -6.040) 7.601 2.130 ( -0.000 1.938 -7.974) 8.206 2.218 ( -0.000 -3.319 2.428) 4.112 2.320 ( -0.000 0.067 -0.250) 0.259 2.345 ( 0.000 -2.154 2.786) 3.522 2.374 ( 0.000 2.937 2.815) 4.068 2.399 ( 0.000 0.998 1.435) 1.747 2.437 ( -0.000 -0.121 -2.483) 2.486 2.501 ( 0.000 -1.917 2.398) 3.070 2.538 ( -0.000 1.357 -1.353) 1.916 2.540 ( -0.000 -2.531 1.911) 3.172 2.651 ( -0.000 -1.376 -2.054) 2.472 2.776 ( 0.000 2.583 2.145) 3.357 2.777 ( -0.000 -2.823 0.535) 2.873 2.797 ( -0.000 -3.797 -1.533) 4.095 2.890 ( -0.000 -2.278 0.581) 2.351 2.951 ( -0.000 -3.317 -2.267) 4.018 2.989 ( -0.000 -4.419 3.279) 5.503 3.013 ( 0.000 2.595 -2.066) 3.317 3.209 ( 0.000 1.085 1.985) 2.263 3.263 ( -0.000 -1.655 -0.500) 1.729 3.306 ( 0.000 1.632 2.880) 3.311 3.363 ( 0.000 0.942 -0.617) 1.126 3.436 ( -0.000 -2.409 0.148) 2.414 3.465 ( 0.000 2.582 2.650) 3.700 3.513 ( 0.000 8.724 -0.945) 8.775 3.546 ( -0.000 0.695 -1.531) 1.682 3.653 ( -0.000 -1.430 -3.320) 3.615 3.720 ( -0.000 -2.318 -5.888) 6.328 3.766 ( -0.000 -2.440 -7.218) 7.619 3.799 ( 0.000 -2.526 7.253) 7.681 3.813 ( -0.000 -1.959 -0.073) 1.960 3.922 ( 0.000 4.637 -2.355) 5.201 3.985 ( -0.000 2.384 -5.899) 6.362 4.004 ( 0.000 0.251 7.237) 7.241 4.154 ( -0.000 4.681 -6.710) 8.182 4.160 ( 0.000 2.226 7.915) 8.222 4.227 ( 0.000 1.846 7.150) 7.385 4.489 ( -0.000 3.072 -4.740) 5.648 4.497 ( 0.000 2.488 -1.408) 2.859 4.648 ( 0.000 -1.756 2.966) 3.447 4.702 ( 0.000 1.920 3.917) 4.363 4.780 ( -0.000 -1.592 -3.491) 3.837 4.891 ( -0.000 -5.676 -2.758) 6.311 4.895 ( 0.000 2.435 8.428) 8.773 4.965 ( -0.000 0.976 -2.275) 2.475 5.116 ( 0.000 7.190 -4.576) 8.522 5.543 ( -0.000 4.346 -10.768) 11.612 5.759 ( 0.000 -9.529 7.705) 12.254 5.963 ( 0.000 -3.309 9.022) 9.610 5.968 ( -0.000 -6.514 -1.470) 6.678 6.289 ( 0.000 -0.644 0.947) 1.145 6.344 ( -0.000 -0.745 -2.183) 2.307 6.466 ( -0.000 3.165 -2.695) 4.157 6.633 ( 0.000 0.111 0.300) 0.319 6.654 ( -0.000 0.293 -0.377) 0.478======================= Grid point 61 (24/32) =======================q-point: (-0.33 -0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.210 ( -1.793 -7.549 0.893) 7.811 1.239 ( -1.984 -6.338 1.037) 6.722 1.316 ( -3.512 -5.027 -3.689) 7.157 1.347 ( -12.055 -2.416 3.507) 12.785 1.580 ( 2.172 -1.282 4.226) 4.922 1.624 ( 4.552 -0.523 -4.907) 6.713 1.761 ( 2.184 2.344 5.199) 6.107 1.785 ( 5.182 4.473 1.006) 6.919 1.914 ( -2.410 1.818 -5.430) 6.213 1.948 ( -2.245 0.344 -2.953) 3.726 2.007 ( -3.482 5.559 -0.839) 6.613 2.049 ( 2.060 -0.351 -9.202) 9.437 2.205 ( 0.447 -3.113 1.927) 3.688 2.275 ( -2.705 0.169 -0.758) 2.814 2.345 ( 0.920 -3.042 0.285) 3.191 2.377 ( -1.382 -2.597 -1.386) 3.252 2.449 ( -0.575 2.004 4.240) 4.725 2.458 ( 1.578 2.109 1.604) 3.084 2.527 ( -0.931 2.459 0.005) 2.629 2.538 ( 2.025 -1.551 1.931) 3.200 2.584 ( 2.538 0.868 -0.060) 2.683 2.621 ( -0.835 1.244 -1.398) 2.049 2.733 ( -1.648 -0.322 2.118) 2.703 2.785 ( -0.035 0.326 3.230) 3.246 2.859 ( -1.914 0.678 -0.552) 2.104 2.876 ( 3.682 1.884 -1.512) 4.404 2.934 ( 2.215 -1.374 0.705) 2.700 2.977 ( -1.588 -0.441 1.404) 2.165 3.056 ( 2.052 1.109 4.295) 4.887 3.232 ( 0.089 -0.336 -3.100) 3.119 3.262 ( 1.126 -0.451 2.101) 2.426 3.325 ( -0.921 -0.596 -0.047) 1.098 3.382 ( 2.516 -0.344 0.256) 2.552 3.390 ( -0.146 -1.505 -3.192) 3.532 3.452 ( -2.126 1.801 -1.845) 3.341 3.525 ( 0.226 1.417 -6.122) 6.288 3.562 ( -1.472 -2.009 5.191) 5.757 3.635 ( 0.015 -2.184 -0.384) 2.217 3.660 ( 0.868 0.122 -3.745) 3.846 3.685 ( 0.008 0.143 -3.001) 3.005 3.795 ( -1.243 -0.281 3.212) 3.455 3.902 ( 2.801 -1.324 -1.690) 3.529 3.927 ( 3.435 0.332 0.103) 3.453 4.001 ( 1.310 7.334 3.797) 8.362 4.084 ( 0.239 3.553 3.593) 5.058 4.143 ( 2.910 5.022 -5.272) 7.841 4.246 ( -1.602 0.235 6.840) 7.029 4.315 ( 0.391 -0.415 4.484) 4.520 4.465 ( 1.018 2.306 -3.715) 4.490 4.505 ( 0.913 2.430 -2.415) 3.545 4.658 ( 0.214 -1.485 2.176) 2.643 4.721 ( -1.784 -2.824 -1.245) 3.565 4.754 ( 2.448 -0.845 -0.284) 2.605 4.846 ( -0.521 -3.161 -1.204) 3.422 4.920 ( 0.460 1.890 -1.020) 2.197 4.991 ( -1.670 4.501 4.139) 6.339 5.187 ( 2.974 4.950 3.795) 6.910 5.456 ( -0.519 4.994 -11.931) 12.944 5.743 ( -1.697 -8.853 6.508) 11.118 5.882 ( -2.710 -3.700 -3.331) 5.668 6.039 ( 2.010 -5.394 8.079) 9.920 6.240 ( -4.818 -0.979 -2.532) 5.531 6.339 ( -1.090 1.015 2.455) 2.872 6.432 ( 0.767 0.079 -6.140) 6.188 6.642 ( -0.233 0.530 0.874) 1.048 6.653 ( 0.533 0.041 -0.757) 0.926======================= Grid point 62 (25/32) =======================q-point: (-0.17 -0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 57Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.136 ( 3.511 -10.090 -5.003) 11.797 1.136 ( -10.494 -2.005 5.003) 11.797 1.209 ( 5.306 -9.830 -6.060) 12.708 1.209 ( -11.166 -0.320 6.060) 12.708 1.648 ( 2.354 1.704 -2.622) 3.914 1.648 ( 0.298 2.890 2.622) 3.914 1.840 ( -4.828 -1.750 -2.724) 5.813 1.840 ( 0.898 -5.056 2.724) 5.813 1.872 ( 2.297 2.388 -1.092) 3.489 1.872 ( 0.920 3.183 1.092) 3.489 1.993 ( 6.156 -5.020 -6.005) 9.958 1.993 ( -7.425 2.821 6.005) 9.958 2.234 ( -2.900 1.645 -1.255) 3.563 2.234 ( 2.875 -1.689 1.255) 3.563 2.331 ( 0.142 -2.502 -1.840) 3.109 2.331 ( -2.238 -1.127 1.840) 3.109 2.478 ( 3.316 -1.161 -2.396) 4.252 2.478 ( -2.663 2.291 2.396) 4.252 2.552 ( 1.089 0.554 -1.053) 1.613 2.552 ( -0.064 1.220 1.053) 1.613 2.629 ( 1.111 1.591 -1.091) 2.226 2.629 ( 0.822 1.757 1.091) 2.226 2.779 ( -0.991 1.724 -4.076) 4.535 2.779 ( 1.989 0.004 4.076) 4.535 2.889 ( 3.030 1.366 -3.858) 5.092 2.889 ( -0.332 3.307 3.858) 5.092 2.988 ( 2.567 2.392 -1.287) 3.737 2.988 ( 0.788 3.419 1.287) 3.737 3.162 ( 1.158 0.615 -7.774) 7.884 3.162 ( -0.047 1.310 7.774) 7.884 3.283 ( -0.608 -1.748 -2.064) 2.772 3.283 ( -1.210 -1.401 2.064) 2.772 3.391 ( -0.356 1.265 -0.743) 1.509 3.391 ( 1.273 0.324 0.743) 1.509 3.469 ( -0.366 1.656 -3.149) 3.576 3.469 ( 1.617 0.511 3.149) 3.576 3.547 ( -1.110 -7.301 -5.145) 9.001 3.547 ( -5.768 -4.612 5.145) 9.001 3.654 ( 2.774 -2.231 -3.003) 4.657 3.654 ( -3.319 1.287 3.003) 4.657 3.861 ( 0.938 1.945 -4.585) 5.068 3.861 ( 1.215 1.785 4.585) 5.068 4.054 ( -1.496 4.881 -2.713) 5.782 4.054 ( 4.976 1.145 2.713) 5.782 4.183 ( 3.428 4.102 -4.418) 6.934 4.183 ( 1.838 5.019 4.418) 6.934 4.283 ( -1.529 -2.115 -4.336) 5.061 4.283 ( -1.067 -2.381 4.336) 5.061 4.499 ( 0.590 1.582 -2.522) 3.035 4.499 ( 1.075 1.302 2.522) 3.035 4.674 ( 1.283 -1.178 -2.383) 2.952 4.674 ( -1.662 0.522 2.383) 2.952 4.784 ( 3.167 -2.138 -2.573) 4.606 4.784 ( -3.435 1.674 2.573) 4.606 5.003 ( 1.246 2.517 -2.316) 3.640 5.003 ( 1.557 2.338 2.316) 3.640 5.336 ( -3.129 2.943 -9.519) 10.444 5.336 ( 4.114 -1.238 9.519) 10.444 5.756 ( -4.387 -0.786 -5.515) 7.091 5.756 ( 1.512 -4.193 5.515) 7.091 6.108 ( -5.001 -0.862 -6.080) 7.919 6.108 ( 1.754 -4.762 6.080) 7.919 6.370 ( 2.876 -2.398 -6.754) 7.722 6.370 ( -3.515 1.291 6.754) 7.722 6.651 ( 0.708 -0.238 -0.960) 1.217 6.651 ( -0.560 0.494 0.960) 1.217======================= Grid point 68 (26/32) =======================q-point: (-0.33 -0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.065 ( -0.000 -11.711 -8.639) 14.553 1.108 ( -0.000 -12.918 -5.176) 13.916 1.361 ( -0.000 -4.506 -11.408) 12.266 1.397 ( 0.000 -1.508 4.760) 4.993 1.586 ( 0.000 -0.077 9.552) 9.552 1.648 ( 0.000 1.490 1.353) 2.013 1.768 ( -0.000 -2.380 -5.014) 5.550 1.830 ( 0.000 -1.731 2.961) 3.430 1.833 ( 0.000 4.034 4.775) 6.251 1.887 ( -0.000 -3.516 -9.815) 10.425 1.918 ( -0.000 0.794 -6.188) 6.239 2.116 ( 0.000 4.624 2.950) 5.485 2.198 ( 0.000 -2.057 1.669) 2.649 2.293 ( -0.000 0.785 -2.906) 3.010 2.332 ( 0.000 1.160 1.897) 2.224 2.339 ( -0.000 -2.452 -0.283) 2.468 2.469 ( -0.000 -0.450 -0.061) 0.455 2.526 ( 0.000 0.307 1.809) 1.835 2.545 ( 0.000 3.429 3.751) 5.082 2.555 ( 0.000 2.550 -0.640) 2.629 2.594 ( 0.000 1.848 1.554) 2.415 2.652 ( 0.000 2.863 0.998) 3.032 2.716 ( -0.000 -0.627 -1.578) 1.698 2.802 ( 0.000 2.270 -0.493) 2.323 2.824 ( -0.000 0.746 -5.071) 5.126 2.931 ( 0.000 3.078 6.144) 6.872 2.973 ( 0.000 3.818 2.588) 4.612 3.029 ( 0.000 -2.641 4.199) 4.961 3.068 ( 0.000 2.323 -0.486) 2.373 3.180 ( -0.000 -0.011 -2.020) 2.020 3.296 ( 0.000 -0.174 0.611) 0.635 3.327 ( -0.000 0.466 -3.065) 3.100 3.337 ( -0.000 -2.701 -0.870) 2.837 3.348 ( 0.000 -0.378 5.329) 5.343 3.468 ( -0.000 0.303 -3.597) 3.610 3.502 ( 0.000 0.494 1.753) 1.821 3.564 ( -0.000 -7.903 -2.392) 8.258 3.575 ( -0.000 -3.011 -1.230) 3.252 3.635 ( 0.000 -0.400 2.944) 2.971 3.691 ( 0.000 3.407 -2.405) 4.170 3.863 ( 0.000 -2.157 4.222) 4.741 3.869 ( 0.000 1.698 0.742) 1.853 3.915 ( 0.000 2.208 3.774) 4.372 4.104 ( 0.000 6.020 -1.178) 6.134 4.128 ( 0.000 7.445 2.957) 8.011 4.142 ( 0.000 5.273 -0.038) 5.274 4.312 ( -0.000 -1.062 -2.720) 2.920 4.339 ( 0.000 -0.514 4.571) 4.600 4.460 ( 0.000 1.910 1.487) 2.421 4.482 ( -0.000 2.488 -3.022) 3.915 4.639 ( -0.000 -3.842 0.347) 3.858 4.689 ( -0.000 -4.341 -2.059) 4.804 4.735 ( 0.000 -0.806 0.972) 1.263 4.827 ( 0.000 -0.287 2.736) 2.751 4.910 ( -0.000 -0.030 -3.133) 3.133 5.071 ( 0.000 7.847 -0.166) 7.849 5.281 ( 0.000 0.909 11.161) 11.198 5.384 ( -0.000 8.778 -12.454) 15.237 5.730 ( -0.000 -10.464 3.607) 11.068 5.855 ( -0.000 -0.842 -2.181) 2.338 6.022 ( -0.000 -6.031 1.707) 6.268 6.246 ( -0.000 -3.697 -1.851) 4.135 6.317 ( -0.000 -2.114 -7.893) 8.171 6.410 ( 0.000 3.245 3.780) 4.982 6.638 ( -0.000 -0.254 -0.902) 0.937 6.659 ( 0.000 0.648 0.901) 1.110======================= Grid point 91 (27/32) =======================q-point: ( 0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.287 ( 0.000 -0.000 16.589) 16.589 1.287 ( 0.000 -0.000 16.589) 16.589 1.427 ( -0.000 0.000 -0.376) 0.376 1.500 ( 0.000 0.000 2.633) 2.633 1.500 ( 0.000 -0.000 2.633) 2.633 1.619 ( -0.000 0.000 -3.084) 3.084 1.714 ( -0.000 0.000 -5.103) 5.103 1.743 ( -0.000 0.000 -7.250) 7.250 1.743 ( -0.000 0.000 -7.250) 7.250 1.930 ( 0.000 -0.000 2.762) 2.762 2.042 ( 0.000 0.000 -0.513) 0.513 2.042 ( 0.000 0.000 -0.513) 0.513 2.207 ( 0.000 -0.000 4.852) 4.852 2.207 ( 0.000 -0.000 4.852) 4.852 2.332 ( 0.000 -0.000 7.061) 7.061 2.334 ( -0.000 0.000 -1.647) 1.647 2.334 ( -0.000 0.000 -1.647) 1.647 2.513 ( -0.000 0.000 -6.490) 6.490 2.513 ( -0.000 0.000 -6.490) 6.490 2.634 ( -0.000 0.000 -3.276) 3.276 2.697 ( -0.000 0.000 -0.819) 0.819 2.736 ( -0.000 0.000 -2.908) 2.908 2.736 ( -0.000 0.000 -2.908) 2.908 2.738 ( -0.000 0.000 -2.038) 2.038 2.950 ( 0.000 -0.000 5.631) 5.631 2.973 ( 0.000 0.000 -0.313) 0.313 2.973 ( 0.000 0.000 -0.313) 0.313 3.150 ( -0.000 0.000 -0.339) 0.339 3.177 ( 0.000 -0.000 1.023) 1.023 3.177 ( 0.000 -0.000 1.023) 1.023 3.203 ( 0.000 -0.000 0.852) 0.852 3.221 ( -0.000 0.000 -5.861) 5.861 3.221 ( -0.000 0.000 -5.861) 5.861 3.317 ( 0.000 -0.000 4.450) 4.450 3.317 ( 0.000 -0.000 4.450) 4.450 3.498 ( 0.000 0.000 -0.225) 0.225 3.498 ( -0.000 0.000 -0.225) 0.225 3.756 ( -0.000 0.000 -0.005) 0.005 3.803 ( 0.000 -0.000 7.904) 7.904 3.817 ( 0.000 -0.000 2.917) 2.917 3.817 ( 0.000 -0.000 2.917) 2.917 3.911 ( -0.000 0.000 -6.787) 6.787 3.911 ( -0.000 0.000 -6.787) 6.787 3.935 ( 0.000 -0.000 10.432) 10.432 4.028 ( -0.000 0.000 -8.452) 8.452 4.028 ( -0.000 0.000 -8.452) 8.452 4.097 ( -0.000 0.000 -2.202) 2.202 4.097 ( -0.000 0.000 -2.202) 2.202 4.463 ( -0.000 0.000 -2.449) 2.449 4.463 ( -0.000 0.000 -2.449) 2.449 4.608 ( 0.000 -0.000 7.277) 7.277 4.608 ( 0.000 -0.000 7.277) 7.277 4.790 ( 0.000 -0.000 4.683) 4.683 4.868 ( -0.000 0.000 -7.059) 7.059 4.933 ( -0.000 0.000 -0.824) 0.824 5.062 ( -0.000 0.000 -4.101) 4.101 5.062 ( -0.000 0.000 -4.101) 4.101 5.585 ( -0.000 0.000 -10.454) 10.454 5.877 ( 0.000 -0.000 8.344) 8.344 5.877 ( 0.000 -0.000 8.344) 8.344 6.238 ( 0.000 -0.000 1.629) 1.629 6.238 ( 0.000 -0.000 1.629) 1.629 6.263 ( 0.000 -0.000 2.961) 2.961 6.463 ( -0.000 0.000 -4.387) 4.387 6.643 ( -0.000 0.000 -1.066) 1.066 6.645 ( 0.000 -0.000 0.205) 0.205======================= Grid point 92 (28/32) =======================q-point: ( 0.50 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.355 ( -10.539 -6.085 2.566) 12.437 1.397 ( -6.152 -3.552 4.025) 8.165 1.427 ( -1.239 -0.715 9.619) 9.725 1.434 ( -5.632 -3.252 8.137) 10.416 1.564 ( 2.284 1.319 3.719) 4.559 1.668 ( 5.967 3.445 -1.863) 7.138 1.668 ( 3.127 1.805 -3.231) 4.845 1.693 ( 2.736 1.579 -1.446) 3.474 1.751 ( 1.967 1.136 -3.193) 3.918 1.906 ( 0.344 0.198 -6.731) 6.743 1.956 ( 0.439 0.253 -5.267) 5.292 2.070 ( 4.076 2.353 -7.425) 8.791 2.242 ( -1.685 -0.973 2.644) 3.283 2.311 ( -2.739 -1.581 3.287) 4.561 2.315 ( 2.412 1.393 8.304) 8.759 2.391 ( 2.642 1.526 2.419) 3.893 2.421 ( 2.375 1.371 4.207) 5.022 2.422 ( -1.269 -0.733 -3.682) 3.963 2.471 ( 1.366 0.788 -3.569) 3.902 2.579 ( -5.626 -3.248 0.135) 6.498 2.598 ( -0.154 -0.089 -3.198) 3.202 2.675 ( -2.138 -1.235 -3.968) 4.674 2.720 ( -0.276 -0.159 -3.365) 3.380 2.785 ( 3.564 2.058 -1.767) 4.479 2.884 ( -5.301 -3.060 0.927) 6.191 2.940 ( -2.694 -1.555 1.206) 3.336 3.009 ( -0.250 -0.144 1.688) 1.713 3.015 ( -4.909 -2.834 -2.083) 6.039 3.150 ( -0.963 -0.556 -0.552) 1.241 3.163 ( -0.936 -0.541 -1.539) 1.881 3.255 ( 3.324 1.919 -0.101) 3.839 3.276 ( 3.121 1.802 4.911) 6.092 3.343 ( 5.633 3.253 3.983) 7.627 3.367 ( 2.097 1.211 3.043) 3.889 3.408 ( 2.687 1.551 3.870) 4.960 3.475 ( -1.655 -0.955 -0.218) 1.923 3.513 ( 0.604 0.349 -0.727) 1.008 3.688 ( -2.242 -1.294 -4.477) 5.172 3.754 ( -0.879 -0.507 -9.525) 9.579 3.778 ( 0.187 0.108 -8.915) 8.917 3.816 ( -5.606 -3.237 4.941) 8.143 3.845 ( 1.284 0.741 -3.521) 3.821 3.909 ( 3.020 1.744 -1.904) 3.973 3.964 ( 4.335 2.503 -1.761) 5.306 4.022 ( 1.768 1.021 -4.409) 4.859 4.036 ( 1.790 1.034 2.376) 3.149 4.142 ( 0.726 0.419 5.759) 5.820 4.170 ( 2.968 1.714 9.763) 10.347 4.447 ( 1.949 1.125 -3.123) 3.850 4.450 ( 1.700 0.982 -3.605) 4.105 4.675 ( -0.951 -0.549 6.464) 6.557 4.704 ( 0.963 0.556 7.083) 7.170 4.791 ( 0.151 0.087 -4.128) 4.132 4.872 ( -0.552 -0.319 7.967) 7.992 4.899 ( -2.384 -1.376 -3.971) 4.832 4.987 ( 0.072 0.041 -5.549) 5.549 5.035 ( 2.199 1.269 -3.546) 4.361 5.485 ( 2.733 1.578 -12.176) 12.578 5.886 ( -6.226 -3.594 7.238) 10.202 5.998 ( -0.305 -0.176 10.123) 10.129 6.119 ( -6.326 -3.653 -1.062) 7.382 6.280 ( -0.538 -0.311 1.227) 1.376 6.357 ( 5.105 2.948 -1.286) 6.034 6.391 ( -2.891 -1.669 -2.977) 4.473 6.633 ( -0.110 -0.064 -0.335) 0.359 6.649 ( 0.462 0.266 -0.276) 0.600======================= Grid point 93 (29/32) =======================q-point: (-0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.191 ( -11.439 -6.604 5.161) 14.181 1.277 ( -11.647 -6.724 4.497) 14.181 1.358 ( -6.348 -3.665 5.733) 9.305 1.456 ( -0.390 -0.225 -1.634) 1.695 1.649 ( 0.918 0.530 -2.347) 2.575 1.686 ( -1.668 -0.963 -3.246) 3.775 1.703 ( 3.865 2.232 1.748) 4.793 1.791 ( 2.934 1.694 8.280) 8.946 1.797 ( 4.197 2.423 -1.370) 5.037 1.850 ( 0.844 0.487 -1.457) 1.753 1.918 ( 0.680 0.392 -6.957) 7.001 2.071 ( 5.070 2.927 -6.319) 8.615 2.234 ( -1.211 -0.699 1.049) 1.748 2.272 ( -2.499 -1.443 1.808) 3.405 2.374 ( -2.631 -1.519 -0.231) 3.047 2.393 ( -2.601 -1.501 0.768) 3.100 2.443 ( 3.006 1.736 0.071) 3.472 2.471 ( 2.743 1.584 0.653) 3.234 2.538 ( -0.619 -0.357 3.476) 3.549 2.542 ( -1.382 -0.798 -1.576) 2.243 2.566 ( 4.401 2.541 3.636) 6.249 2.610 ( 0.871 0.503 -4.636) 4.744 2.697 ( 0.060 0.035 0.772) 0.776 2.797 ( -0.719 -0.415 0.593) 1.021 2.813 ( -2.550 -1.472 -0.247) 2.955 2.938 ( 1.721 0.994 -0.473) 2.043 2.951 ( -0.049 -0.028 -2.759) 2.760 3.036 ( -0.210 -0.121 3.640) 3.648 3.118 ( -2.005 -1.158 -2.087) 3.117 3.144 ( 0.725 0.419 -0.220) 0.865 3.287 ( 0.485 0.280 0.617) 0.833 3.349 ( -0.604 -0.349 3.237) 3.311 3.370 ( -3.086 -1.782 -1.557) 3.889 3.419 ( 1.059 0.612 -7.416) 7.516 3.426 ( 0.738 0.426 0.664) 1.080 3.529 ( -0.616 -0.356 1.591) 1.743 3.531 ( 4.546 2.625 5.733) 7.773 3.599 ( -1.450 -0.837 -4.030) 4.364 3.673 ( 0.959 0.554 -4.286) 4.427 3.703 ( -1.739 -1.004 -3.585) 4.110 3.801 ( 0.401 0.231 3.375) 3.406 3.895 ( 3.498 2.020 0.980) 4.157 3.942 ( 3.247 1.875 -5.301) 6.493 3.991 ( 1.982 1.144 -2.954) 3.737 4.037 ( 3.782 2.183 2.607) 5.086 4.078 ( 3.779 2.182 -3.672) 5.704 4.240 ( 1.424 0.822 7.077) 7.265 4.324 ( 1.772 1.023 7.234) 7.518 4.437 ( 2.285 1.319 -4.462) 5.184 4.459 ( 2.606 1.504 -3.465) 4.589 4.712 ( -2.739 -1.581 4.311) 5.347 4.727 ( -2.493 -1.439 1.488) 3.240 4.769 ( -3.711 -2.143 -4.072) 5.911 4.832 ( 2.540 1.467 2.838) 4.082 4.895 ( -1.497 -0.864 -0.277) 1.751 4.978 ( 4.478 2.586 -3.979) 6.525 5.130 ( 5.024 2.901 9.531) 11.158 5.397 ( 2.767 1.598 -13.639) 14.009 5.832 ( -6.611 -3.817 5.968) 9.690 5.973 ( -6.803 -3.928 -3.916) 8.777 6.076 ( -3.382 -1.953 7.887) 8.801 6.277 ( -0.604 -0.349 1.731) 1.866 6.305 ( -3.973 -2.294 -0.405) 4.605 6.403 ( 3.125 1.804 -3.586) 5.087 6.632 ( -0.062 -0.036 0.473) 0.478 6.655 ( 0.702 0.405 -0.611) 1.015======================= Grid point 98 (30/32) =======================q-point: ( 0.50 0.50 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.414 ( -0.000 -7.593 2.547) 8.008 1.468 ( -0.000 -9.910 3.122) 10.390 1.489 ( -0.000 -5.684 -0.362) 5.696 1.511 ( 0.000 -1.841 8.549) 8.745 1.559 ( -0.000 0.978 -2.257) 2.460 1.597 ( -0.000 -0.707 -0.490) 0.860 1.667 ( 0.000 2.424 2.442) 3.441 1.688 ( 0.000 2.555 4.220) 4.933 1.803 ( 0.000 10.210 3.003) 10.643 1.827 ( -0.000 3.755 -8.900) 9.660 1.882 ( -0.000 2.391 -6.024) 6.481 1.974 ( -0.000 4.618 -9.872) 10.899 2.280 ( 0.000 -0.938 2.174) 2.368 2.338 ( -0.000 -3.247 -3.441) 4.731 2.351 ( 0.000 2.982 2.388) 3.821 2.428 ( 0.000 -0.646 7.403) 7.431 2.429 ( 0.000 -0.485 1.185) 1.280 2.445 ( 0.000 1.380 0.455) 1.453 2.447 ( 0.000 -1.311 2.320) 2.665 2.563 ( -0.000 0.004 -0.161) 0.161 2.584 ( -0.000 -2.868 -2.348) 3.707 2.636 ( -0.000 -0.494 -4.177) 4.206 2.721 ( 0.000 4.088 -0.220) 4.094 2.732 ( -0.000 2.455 -3.862) 4.576 2.907 ( -0.000 -5.940 2.205) 6.336 2.967 ( -0.000 -1.642 0.603) 1.750 2.968 ( -0.000 -5.826 -1.222) 5.953 3.025 ( -0.000 -3.430 -1.879) 3.911 3.079 ( 0.000 -1.035 2.545) 2.748 3.200 ( -0.000 5.075 -6.088) 7.926 3.248 ( 0.000 -1.691 6.355) 6.576 3.360 ( 0.000 -1.193 6.788) 6.892 3.378 ( 0.000 -2.453 3.120) 3.969 3.416 ( 0.000 6.912 5.733) 8.980 3.428 ( 0.000 1.592 -0.818) 1.790 3.474 ( -0.000 -2.853 -0.410) 2.882 3.546 ( 0.000 2.947 4.878) 5.699 3.614 ( -0.000 -0.628 -7.195) 7.223 3.660 ( -0.000 -0.508 -6.719) 6.738 3.663 ( -0.000 1.125 -10.882) 10.940 3.826 ( 0.000 3.033 -0.842) 3.147 3.841 ( -0.000 -0.426 -1.105) 1.185 3.873 ( 0.000 4.239 -3.163) 5.289 3.916 ( -0.000 2.288 -2.269) 3.222 3.997 ( 0.000 0.977 2.830) 2.994 4.080 ( -0.000 -3.353 1.566) 3.700 4.240 ( 0.000 0.885 8.931) 8.975 4.267 ( 0.000 3.546 7.666) 8.447 4.391 ( -0.000 1.530 -5.449) 5.660 4.417 ( -0.000 3.258 -4.162) 5.286 4.729 ( 0.000 -3.192 3.880) 5.024 4.766 ( 0.000 -1.369 5.676) 5.838 4.782 ( 0.000 0.574 2.262) 2.334 4.871 ( -0.000 1.654 -4.066) 4.390 4.910 ( -0.000 -0.252 -3.607) 3.616 4.930 ( -0.000 -1.165 -5.736) 5.853 5.046 ( 0.000 4.002 9.914) 10.691 5.341 ( -0.000 3.226 -13.453) 13.835 5.973 ( 0.000 -6.957 6.934) 9.823 6.076 ( -0.000 -9.139 -3.247) 9.699 6.103 ( 0.000 -0.199 9.231) 9.233 6.293 ( -0.000 2.921 -5.521) 6.246 6.317 ( 0.000 -0.666 1.890) 2.004 6.385 ( -0.000 1.817 -2.563) 3.142 6.633 ( 0.000 0.239 0.240) 0.339 6.643 ( -0.000 0.308 -0.574) 0.652======================= Grid point 99 (31/32) =======================q-point: (-0.33 -0.50 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 57Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.355 ( -0.118 -9.128 -4.474) 10.166 1.355 ( -7.846 -4.666 4.474) 10.166 1.416 ( -7.933 -5.239 -2.323) 9.787 1.416 ( -0.571 -9.490 2.323) 9.787 1.613 ( 0.790 0.421 -1.470) 1.721 1.613 ( -0.030 0.894 1.470) 1.721 1.735 ( 2.734 3.059 -2.893) 5.020 1.735 ( 1.282 3.897 2.893) 5.020 1.858 ( 1.724 3.973 -5.065) 6.664 1.858 ( 2.578 3.479 5.065) 6.664 1.936 ( 5.476 2.773 -7.467) 9.666 1.936 ( -0.336 6.129 7.467) 9.666 2.274 ( -0.769 -2.487 -1.687) 3.102 2.274 ( -1.769 -1.909 1.687) 3.102 2.404 ( -2.609 -1.625 -0.750) 3.164 2.404 ( -0.103 -3.072 0.750) 3.164 2.443 ( 1.093 2.219 -1.689) 2.995 2.443 ( 1.375 2.056 1.689) 2.995 2.530 ( -2.751 1.143 -5.660) 6.396 2.530 ( 2.365 -1.811 5.660) 6.396 2.580 ( -0.102 0.629 -2.757) 2.830 2.580 ( 0.596 0.227 2.757) 2.830 2.759 ( 2.585 2.117 -3.437) 4.793 2.759 ( 0.540 3.297 3.437) 4.793 2.871 ( 0.156 -4.787 -1.960) 5.175 2.871 ( -4.224 -2.258 1.960) 5.175 2.982 ( 1.481 -3.024 -1.335) 3.622 2.982 ( -3.359 -0.230 1.335) 3.622 3.142 ( -1.784 2.053 -6.934) 7.449 3.142 ( 2.671 -0.519 6.934) 7.449 3.316 ( -0.478 -0.821 -5.272) 5.357 3.316 ( -0.472 -0.825 5.272) 5.357 3.405 ( -2.771 -1.261 -1.929) 3.604 3.405 ( 0.293 -3.030 1.929) 3.604 3.459 ( 1.996 -1.558 -5.315) 5.888 3.459 ( -2.347 0.949 5.315) 5.888 3.609 ( 3.242 0.821 -5.136) 6.128 3.609 ( -0.910 3.218 5.136) 6.128 3.624 ( 2.929 1.724 -3.495) 4.874 3.624 ( 0.029 3.398 3.495) 4.874 3.855 ( 0.313 -0.533 -4.161) 4.207 3.855 ( -0.618 0.005 4.161) 4.207 3.926 ( 2.695 5.657 -3.934) 7.399 3.926 ( 3.552 5.163 3.934) 7.399 4.040 ( -0.584 1.049 -2.900) 3.139 4.040 ( 1.201 0.019 2.900) 3.139 4.320 ( 0.925 -0.611 -5.556) 5.665 4.320 ( -0.992 0.496 5.556) 5.665 4.412 ( 1.825 4.144 -3.704) 5.850 4.412 ( 2.676 3.653 3.704) 5.850 4.739 ( -2.387 -2.708 -3.781) 5.227 4.739 ( -1.152 -3.421 3.781) 5.227 4.819 ( -3.117 -0.019 -3.893) 4.987 4.819 ( 1.542 -2.709 3.893) 4.987 4.907 ( 0.057 3.867 -2.442) 4.574 4.907 ( 3.321 1.983 2.442) 4.574 5.234 ( 1.785 4.208 -13.299) 14.063 5.234 ( 2.752 3.650 13.299) 14.063 5.937 ( -3.085 -8.002 -5.063) 9.959 5.937 ( -5.387 -6.673 5.063) 9.959 6.201 ( -1.849 -1.378 -7.337) 7.690 6.201 ( -0.269 -2.290 7.337) 7.690 6.361 ( -0.075 1.341 -3.024) 3.309 6.361 ( 1.198 0.606 3.024) 3.309 6.642 ( 0.481 0.229 -0.698) 0.878 6.642 ( -0.042 0.531 0.698) 0.878======================= Grid point 141 (32/32) =======================q-point: (-0.50 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 Number of triplets: 16Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.554 ( -0.000 0.000 -2.832) 2.832 1.554 ( -0.000 0.000 -2.832) 2.832 1.554 ( 0.000 -0.000 2.832) 2.832 1.554 ( 0.000 -0.000 2.832) 2.832 1.559 ( -0.000 0.000 -1.906) 1.906 1.559 ( 0.000 -0.000 1.906) 1.906 1.699 ( -0.000 0.000 -8.447) 8.447 1.699 ( 0.000 -0.000 8.447) 8.447 1.780 ( -0.000 0.000 -11.496) 11.496 1.780 ( -0.000 0.000 -11.496) 11.496 1.780 ( 0.000 -0.000 11.496) 11.496 1.780 ( 0.000 -0.000 11.496) 11.496 2.339 ( -0.000 0.000 -3.673) 3.673 2.339 ( -0.000 0.000 -3.673) 3.673 2.339 ( 0.000 -0.000 3.673) 3.673 2.339 ( 0.000 -0.000 3.673) 3.673 2.506 ( -0.000 0.000 -4.301) 4.301 2.506 ( 0.000 -0.000 4.301) 4.301 2.554 ( -0.000 0.000 -8.663) 8.663 2.554 ( -0.000 0.000 -8.663) 8.663 2.554 ( 0.000 -0.000 8.663) 8.663 2.554 ( 0.000 -0.000 8.663) 8.663 2.684 ( -0.000 0.000 -0.278) 0.278 2.684 ( 0.000 -0.000 0.278) 0.278 3.005 ( -0.000 0.000 -4.448) 4.448 3.005 ( -0.000 0.000 -4.448) 4.448 3.005 ( 0.000 -0.000 4.448) 4.448 3.005 ( 0.000 -0.000 4.448) 4.448 3.098 ( -0.000 0.000 -2.907) 2.907 3.098 ( 0.000 -0.000 2.907) 2.907 3.385 ( -0.000 0.000 -5.791) 5.791 3.385 ( -0.000 0.000 -5.791) 5.791 3.385 ( 0.000 -0.000 5.791) 5.791 3.385 ( 0.000 -0.000 5.791) 5.791 3.499 ( -0.000 0.000 -11.448) 11.448 3.499 ( 0.000 -0.000 11.448) 11.448 3.564 ( -0.000 0.000 -7.375) 7.375 3.564 ( -0.000 0.000 -7.375) 7.375 3.564 ( 0.000 -0.000 7.375) 7.375 3.564 ( 0.000 -0.000 7.375) 7.375 3.816 ( -0.000 0.000 -1.937) 1.937 3.816 ( -0.000 0.000 -1.937) 1.937 3.816 ( 0.000 -0.000 1.937) 1.937 3.816 ( 0.000 -0.000 1.937) 1.937 4.094 ( -0.000 0.000 -5.739) 5.739 4.094 ( 0.000 -0.000 5.739) 5.739 4.317 ( -0.000 0.000 -6.974) 6.974 4.317 ( -0.000 0.000 -6.974) 6.974 4.317 ( 0.000 -0.000 6.974) 6.974 4.317 ( 0.000 -0.000 6.974) 6.974 4.792 ( -0.000 0.000 -4.686) 4.686 4.792 ( 0.000 -0.000 4.686) 4.686 4.854 ( -0.000 0.000 -7.369) 7.369 4.854 ( -0.000 0.000 -7.369) 7.369 4.854 ( 0.000 -0.000 7.369) 7.369 4.854 ( 0.000 -0.000 7.369) 7.369 5.158 ( -0.000 0.000 -14.013) 14.013 5.158 ( 0.000 -0.000 14.013) 14.013 6.148 ( -0.000 0.000 -6.448) 6.448 6.148 ( -0.000 0.000 -6.448) 6.448 6.148 ( 0.000 -0.000 6.448) 6.448 6.148 ( 0.000 -0.000 6.448) 6.448 6.347 ( -0.000 0.000 -2.556) 2.556 6.347 ( 0.000 -0.000 2.556) 2.556 6.634 ( -0.000 0.000 -0.451) 0.451 6.634 ( 0.000 -0.000 0.451) 0.451=================== 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 3/14256 10.0 122.948 122.948 138.386 0.000 -0.000 0.000 3/14256 20.0 14.823 14.823 18.513 0.000 -0.000 0.000 3/14256 30.0 5.214 5.214 7.142 0.000 -0.000 0.000 3/14256 40.0 2.849 2.849 4.087 0.000 -0.000 0.000 3/14256 50.0 1.915 1.915 2.820 0.000 -0.000 0.000 3/14256 60.0 1.441 1.441 2.159 0.000 -0.000 0.000 3/14256 70.0 1.158 1.158 1.758 0.000 -0.000 0.000 3/14256 80.0 0.972 0.972 1.490 0.000 -0.000 0.000 3/14256 90.0 0.840 0.840 1.297 0.000 -0.000 0.000 3/14256 100.0 0.741 0.741 1.151 0.000 -0.000 0.000 3/14256 110.0 0.664 0.664 1.036 0.000 -0.000 0.000 3/14256 120.0 0.602 0.602 0.943 0.000 -0.000 0.000 3/14256 130.0 0.551 0.551 0.866 0.000 -0.000 0.000 3/14256 140.0 0.508 0.508 0.801 0.000 -0.000 0.000 3/14256 150.0 0.472 0.472 0.746 0.000 -0.000 0.000 3/14256 160.0 0.440 0.440 0.698 0.000 -0.000 0.000 3/14256 170.0 0.413 0.413 0.655 0.000 -0.000 0.000 3/14256 180.0 0.389 0.389 0.618 0.000 -0.000 0.000 3/14256 190.0 0.368 0.368 0.585 0.000 -0.000 0.000 3/14256 200.0 0.349 0.349 0.555 0.000 -0.000 0.000 3/14256 210.0 0.332 0.332 0.528 0.000 -0.000 0.000 3/14256 220.0 0.316 0.316 0.504 0.000 -0.000 0.000 3/14256 230.0 0.302 0.302 0.482 0.000 -0.000 0.000 3/14256 240.0 0.289 0.289 0.462 0.000 -0.000 0.000 3/14256 250.0 0.277 0.277 0.443 0.000 -0.000 0.000 3/14256 260.0 0.266 0.266 0.426 0.000 -0.000 0.000 3/14256 270.0 0.256 0.256 0.410 0.000 -0.000 0.000 3/14256 280.0 0.247 0.247 0.395 0.000 -0.000 0.000 3/14256 290.0 0.238 0.238 0.382 0.000 -0.000 0.000 3/14256 300.0 0.230 0.230 0.369 0.000 -0.000 0.000 3/14256 310.0 0.223 0.223 0.357 0.000 -0.000 0.000 3/14256 320.0 0.216 0.216 0.346 0.000 -0.000 0.000 3/14256 330.0 0.209 0.209 0.335 0.000 -0.000 0.000 3/14256 340.0 0.203 0.203 0.325 0.000 -0.000 0.000 3/14256 350.0 0.197 0.197 0.316 0.000 -0.000 0.000 3/14256 360.0 0.192 0.192 0.307 0.000 -0.000 0.000 3/14256 370.0 0.186 0.186 0.299 0.000 -0.000 0.000 3/14256 380.0 0.181 0.181 0.291 0.000 -0.000 0.000 3/14256 390.0 0.177 0.177 0.283 0.000 -0.000 0.000 3/14256 400.0 0.172 0.172 0.276 0.000 -0.000 0.000 3/14256 410.0 0.168 0.168 0.270 0.000 -0.000 0.000 3/14256 420.0 0.164 0.164 0.263 0.000 -0.000 0.000 3/14256 430.0 0.160 0.160 0.257 0.000 -0.000 0.000 3/14256 440.0 0.156 0.156 0.251 0.000 -0.000 0.000 3/14256 450.0 0.153 0.153 0.246 0.000 -0.000 0.000 3/14256 460.0 0.150 0.150 0.240 0.000 -0.000 0.000 3/14256 470.0 0.146 0.146 0.235 0.000 -0.000 0.000 3/14256 480.0 0.143 0.143 0.230 0.000 -0.000 0.000 3/14256 490.0 0.140 0.140 0.226 0.000 -0.000 0.000 3/14256 500.0 0.138 0.138 0.221 0.000 -0.000 0.000 3/14256 510.0 0.135 0.135 0.217 0.000 -0.000 0.000 3/14256 520.0 0.132 0.132 0.213 0.000 -0.000 0.000 3/14256 530.0 0.130 0.130 0.209 0.000 -0.000 0.000 3/14256 540.0 0.127 0.127 0.205 0.000 -0.000 0.000 3/14256 550.0 0.125 0.125 0.201 0.000 -0.000 0.000 3/14256 560.0 0.123 0.123 0.197 0.000 -0.000 0.000 3/14256 570.0 0.121 0.121 0.194 0.000 -0.000 0.000 3/14256 580.0 0.119 0.119 0.191 0.000 -0.000 0.000 3/14256 590.0 0.117 0.117 0.187 0.000 -0.000 0.000 3/14256 600.0 0.115 0.115 0.184 0.000 -0.000 0.000 3/14256 610.0 0.113 0.113 0.181 0.000 -0.000 0.000 3/14256 620.0 0.111 0.111 0.178 0.000 -0.000 0.000 3/14256 630.0 0.109 0.109 0.175 0.000 -0.000 0.000 3/14256 640.0 0.107 0.107 0.173 0.000 -0.000 0.000 3/14256 650.0 0.106 0.106 0.170 0.000 -0.000 0.000 3/14256 660.0 0.104 0.104 0.168 0.000 -0.000 0.000 3/14256 670.0 0.103 0.103 0.165 0.000 -0.000 0.000 3/14256 680.0 0.101 0.101 0.163 0.000 -0.000 0.000 3/14256 690.0 0.100 0.100 0.160 0.000 -0.000 0.000 3/14256 700.0 0.098 0.098 0.158 0.000 -0.000 0.000 3/14256 710.0 0.097 0.097 0.156 0.000 -0.000 0.000 3/14256 720.0 0.095 0.095 0.154 0.000 -0.000 0.000 3/14256 730.0 0.094 0.094 0.151 0.000 -0.000 0.000 3/14256 740.0 0.093 0.093 0.149 0.000 -0.000 0.000 3/14256 750.0 0.092 0.092 0.147 0.000 -0.000 0.000 3/14256 760.0 0.090 0.090 0.145 0.000 -0.000 0.000 3/14256 770.0 0.089 0.089 0.144 0.000 -0.000 0.000 3/14256 780.0 0.088 0.088 0.142 0.000 -0.000 0.000 3/14256 790.0 0.087 0.087 0.140 0.000 -0.000 0.000 3/14256 800.0 0.086 0.086 0.138 0.000 -0.000 0.000 3/14256 810.0 0.085 0.085 0.137 0.000 -0.000 0.000 3/14256 820.0 0.084 0.084 0.135 0.000 -0.000 0.000 3/14256 830.0 0.083 0.083 0.133 0.000 -0.000 0.000 3/14256 840.0 0.082 0.082 0.132 0.000 -0.000 0.000 3/14256 850.0 0.081 0.081 0.130 0.000 -0.000 0.000 3/14256 860.0 0.080 0.080 0.129 0.000 -0.000 0.000 3/14256 870.0 0.079 0.079 0.127 0.000 -0.000 0.000 3/14256 880.0 0.078 0.078 0.126 0.000 -0.000 0.000 3/14256 890.0 0.077 0.077 0.124 0.000 -0.000 0.000 3/14256 900.0 0.076 0.076 0.123 0.000 -0.000 0.000 3/14256 910.0 0.076 0.076 0.122 0.000 -0.000 0.000 3/14256 920.0 0.075 0.075 0.120 0.000 -0.000 0.000 3/14256 930.0 0.074 0.074 0.119 0.000 -0.000 0.000 3/14256 940.0 0.073 0.073 0.118 0.000 -0.000 0.000 3/14256 950.0 0.072 0.072 0.116 0.000 -0.000 0.000 3/14256 960.0 0.072 0.072 0.115 0.000 -0.000 0.000 3/14256 970.0 0.071 0.071 0.114 0.000 -0.000 0.000 3/14256 980.0 0.070 0.070 0.113 0.000 -0.000 0.000 3/14256 990.0 0.069 0.069 0.112 0.000 -0.000 0.000 3/14256 1000.0 0.069 0.069 0.111 0.000 -0.000 0.000 3/14256Thermal conductivity related properties were written into "kappa-m666.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:26:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|