----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:27:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) Number of symmetry operations in supercell: 72 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.384062946663333 1.953789653210710 6.021935366666661 b -3.384062946663327 1.953789653210710 6.021935366666661 c 0.000000000000003 -3.907579306421425 6.021935366666661 Atomic positions (fractional): *1 Ag 0.19305523621908 0.19305523621908 0.19305523621908 107.868 *2 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 3 Ag 0.80694476378092 0.80694476378092 0.80694476378092 107.868 *4 Cl 0.39121058650945 0.76440399254513 0.10029352968793 35.453 5 Cl 0.76440399254513 0.10029352968794 0.39121058650945 35.453 6 Cl 0.10029352968793 0.39121058650945 0.76440399254513 35.453 7 Cl 0.89970647031206 0.60878941349055 0.23559600745488 35.453 8 Cl 0.23559600745488 0.89970647031207 0.60878941349055 35.453 9 Cl 0.60878941349055 0.23559600745488 0.89970647031206 35.453 *10 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.768125893326660 0.000000000000000 0.000000000000000 b -3.384062946663330 5.861368959632135 0.000000000000000 c 0.000000000000000 0.000000000000000 18.065806100000000 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.19305523621908 107.868 > 1 *2 Ag 0.33333333333333 0.66666666666667 0.16666666666667 107.868 > 2 3 Ag 0.66666666666667 0.33333333333333 0.14027809711426 107.868 > 3 4 Ag 0.66666666666667 0.33333333333333 0.52638856955241 107.868 > 1 5 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 2 6 Ag 0.33333333333333 0.66666666666667 0.47361143044759 107.868 > 3 7 Ag 0.33333333333333 0.66666666666667 0.85972190288575 107.868 > 1 8 Ag 0.66666666666667 0.33333333333333 0.83333333333333 107.868 > 2 9 Ag 0.00000000000000 0.00000000000000 0.80694476378092 107.868 > 3 *10 Cl 0.30590788359528 0.98500917322624 0.08530270291417 35.453 > 4 11 Cl 0.67910128963096 0.69409211640472 0.08530270291417 35.453 > 5 12 Cl 0.01499082677377 0.32089871036904 0.08530270291417 35.453 > 6 13 Cl 0.65167583989290 0.01243462296429 0.24803063041916 35.453 > 7 14 Cl 0.98756537703571 0.63924121692861 0.24803063041916 35.453 > 8 15 Cl 0.36075878307139 0.34832416010710 0.24803063041916 35.453 > 9 16 Cl 0.97257455026194 0.31834250655957 0.41863603624750 35.453 > 4 17 Cl 0.34576795629762 0.02742544973806 0.41863603624750 35.453 > 5 18 Cl 0.68165749344043 0.65423204370238 0.41863603624750 35.453 > 6 19 Cl 0.31834250655957 0.34576795629762 0.58136396375250 35.453 > 7 20 Cl 0.65423204370238 0.97257455026194 0.58136396375250 35.453 > 8 21 Cl 0.02742544973806 0.68165749344043 0.58136396375250 35.453 > 9 22 Cl 0.63924121692861 0.65167583989290 0.75196936958084 35.453 > 4 23 Cl 0.01243462296429 0.36075878307139 0.75196936958084 35.453 > 5 24 Cl 0.34832416010710 0.98756537703571 0.75196936958084 35.453 > 6 25 Cl 0.98500917322623 0.67910128963096 0.91469729708583 35.453 > 7 26 Cl 0.32089871036904 0.30590788359528 0.91469729708583 35.453 > 8 27 Cl 0.69409211640472 0.01499082677377 0.91469729708583 35.453 > 9 *28 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 10 29 Y 0.66666666666667 0.33333333333333 0.33333333333333 88.906 > 10 30 Y 0.33333333333333 0.66666666666667 0.66666666666667 88.906 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.536251786653320 0.000000000000000 0.000000000000000 b -6.768125893326660 11.722737919264270 0.000000000000000 c 0.000000000000000 0.000000000000000 18.065806100000000 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.19305523621908 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.19305523621908 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.19305523621908 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.19305523621908 107.868 > 1 *5 Ag 0.16666666666667 0.33333333333333 0.16666666666667 107.868 > 2 6 Ag 0.66666666666667 0.33333333333333 0.16666666666667 107.868 > 2 7 Ag 0.16666666666667 0.83333333333333 0.16666666666667 107.868 > 2 8 Ag 0.66666666666667 0.83333333333333 0.16666666666667 107.868 > 2 9 Ag 0.33333333333333 0.16666666666667 0.14027809711426 107.868 > 3 10 Ag 0.83333333333333 0.16666666666667 0.14027809711426 107.868 > 3 11 Ag 0.33333333333333 0.66666666666667 0.14027809711426 107.868 > 3 12 Ag 0.83333333333333 0.66666666666667 0.14027809711426 107.868 > 3 13 Ag 0.33333333333333 0.16666666666667 0.52638856955241 107.868 > 1 14 Ag 0.83333333333333 0.16666666666667 0.52638856955241 107.868 > 1 15 Ag 0.33333333333333 0.66666666666667 0.52638856955241 107.868 > 1 16 Ag 0.83333333333333 0.66666666666667 0.52638856955241 107.868 > 1 17 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 2 18 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 2 19 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 2 20 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 2 21 Ag 0.16666666666667 0.33333333333333 0.47361143044759 107.868 > 3 22 Ag 0.66666666666667 0.33333333333333 0.47361143044759 107.868 > 3 23 Ag 0.16666666666667 0.83333333333333 0.47361143044759 107.868 > 3 24 Ag 0.66666666666667 0.83333333333333 0.47361143044759 107.868 > 3 25 Ag 0.16666666666667 0.33333333333333 0.85972190288575 107.868 > 1 26 Ag 0.66666666666667 0.33333333333333 0.85972190288575 107.868 > 1 27 Ag 0.16666666666667 0.83333333333333 0.85972190288575 107.868 > 1 28 Ag 0.66666666666667 0.83333333333333 0.85972190288575 107.868 > 1 29 Ag 0.33333333333333 0.16666666666667 0.83333333333333 107.868 > 2 30 Ag 0.83333333333333 0.16666666666667 0.83333333333333 107.868 > 2 31 Ag 0.33333333333333 0.66666666666667 0.83333333333333 107.868 > 2 32 Ag 0.83333333333333 0.66666666666667 0.83333333333333 107.868 > 2 33 Ag 0.00000000000000 0.00000000000000 0.80694476378092 107.868 > 3 34 Ag 0.50000000000000 0.00000000000000 0.80694476378092 107.868 > 3 35 Ag 0.00000000000000 0.50000000000000 0.80694476378092 107.868 > 3 36 Ag 0.50000000000000 0.50000000000000 0.80694476378092 107.868 > 3 *37 Cl 0.15295394179764 0.49250458661312 0.08530270291417 35.453 > 4 38 Cl 0.65295394179764 0.49250458661312 0.08530270291417 35.453 > 4 39 Cl 0.15295394179764 0.99250458661312 0.08530270291417 35.453 > 4 40 Cl 0.65295394179764 0.99250458661312 0.08530270291417 35.453 > 4 41 Cl 0.33955064481548 0.34704605820236 0.08530270291417 35.453 > 5 42 Cl 0.83955064481548 0.34704605820236 0.08530270291417 35.453 > 5 43 Cl 0.33955064481548 0.84704605820236 0.08530270291417 35.453 > 5 44 Cl 0.83955064481548 0.84704605820236 0.08530270291417 35.453 > 5 45 Cl 0.00749541338688 0.16044935518452 0.08530270291417 35.453 > 6 46 Cl 0.50749541338688 0.16044935518452 0.08530270291417 35.453 > 6 47 Cl 0.00749541338688 0.66044935518452 0.08530270291417 35.453 > 6 48 Cl 0.50749541338688 0.66044935518452 0.08530270291417 35.453 > 6 49 Cl 0.32583791994645 0.00621731148214 0.24803063041916 35.453 > 7 50 Cl 0.82583791994645 0.00621731148214 0.24803063041916 35.453 > 7 51 Cl 0.32583791994645 0.50621731148214 0.24803063041916 35.453 > 7 52 Cl 0.82583791994645 0.50621731148214 0.24803063041916 35.453 > 7 53 Cl 0.49378268851786 0.31962060846431 0.24803063041916 35.453 > 8 54 Cl 0.99378268851786 0.31962060846431 0.24803063041916 35.453 > 8 55 Cl 0.49378268851786 0.81962060846431 0.24803063041916 35.453 > 8 56 Cl 0.99378268851786 0.81962060846431 0.24803063041916 35.453 > 8 57 Cl 0.18037939153569 0.17416208005355 0.24803063041916 35.453 > 9 58 Cl 0.68037939153569 0.17416208005355 0.24803063041916 35.453 > 9 59 Cl 0.18037939153569 0.67416208005355 0.24803063041916 35.453 > 9 60 Cl 0.68037939153569 0.67416208005355 0.24803063041916 35.453 > 9 61 Cl 0.48628727513097 0.15917125327978 0.41863603624750 35.453 > 4 62 Cl 0.98628727513097 0.15917125327978 0.41863603624750 35.453 > 4 63 Cl 0.48628727513097 0.65917125327978 0.41863603624750 35.453 > 4 64 Cl 0.98628727513097 0.65917125327978 0.41863603624750 35.453 > 4 65 Cl 0.17288397814881 0.01371272486903 0.41863603624750 35.453 > 5 66 Cl 0.67288397814881 0.01371272486903 0.41863603624750 35.453 > 5 67 Cl 0.17288397814881 0.51371272486903 0.41863603624750 35.453 > 5 68 Cl 0.67288397814881 0.51371272486903 0.41863603624750 35.453 > 5 69 Cl 0.34082874672022 0.32711602185119 0.41863603624750 35.453 > 6 70 Cl 0.84082874672022 0.32711602185119 0.41863603624750 35.453 > 6 71 Cl 0.34082874672022 0.82711602185119 0.41863603624750 35.453 > 6 72 Cl 0.84082874672022 0.82711602185119 0.41863603624750 35.453 > 6 73 Cl 0.15917125327978 0.17288397814881 0.58136396375250 35.453 > 7 74 Cl 0.65917125327978 0.17288397814881 0.58136396375250 35.453 > 7 75 Cl 0.15917125327978 0.67288397814881 0.58136396375250 35.453 > 7 76 Cl 0.65917125327978 0.67288397814881 0.58136396375250 35.453 > 7 77 Cl 0.32711602185119 0.48628727513097 0.58136396375250 35.453 > 8 78 Cl 0.82711602185119 0.48628727513097 0.58136396375250 35.453 > 8 79 Cl 0.32711602185119 0.98628727513097 0.58136396375250 35.453 > 8 80 Cl 0.82711602185119 0.98628727513097 0.58136396375250 35.453 > 8 81 Cl 0.01371272486903 0.34082874672022 0.58136396375250 35.453 > 9 82 Cl 0.51371272486903 0.34082874672022 0.58136396375250 35.453 > 9 83 Cl 0.01371272486903 0.84082874672022 0.58136396375250 35.453 > 9 84 Cl 0.51371272486903 0.84082874672022 0.58136396375250 35.453 > 9 85 Cl 0.31962060846431 0.32583791994645 0.75196936958084 35.453 > 4 86 Cl 0.81962060846431 0.32583791994645 0.75196936958084 35.453 > 4 87 Cl 0.31962060846431 0.82583791994645 0.75196936958084 35.453 > 4 88 Cl 0.81962060846431 0.82583791994645 0.75196936958084 35.453 > 4 89 Cl 0.00621731148214 0.18037939153569 0.75196936958084 35.453 > 5 90 Cl 0.50621731148214 0.18037939153569 0.75196936958084 35.453 > 5 91 Cl 0.00621731148214 0.68037939153569 0.75196936958084 35.453 > 5 92 Cl 0.50621731148214 0.68037939153569 0.75196936958084 35.453 > 5 93 Cl 0.17416208005355 0.49378268851786 0.75196936958084 35.453 > 6 94 Cl 0.67416208005355 0.49378268851786 0.75196936958084 35.453 > 6 95 Cl 0.17416208005355 0.99378268851786 0.75196936958084 35.453 > 6 96 Cl 0.67416208005355 0.99378268851786 0.75196936958084 35.453 > 6 97 Cl 0.49250458661312 0.33955064481548 0.91469729708583 35.453 > 7 98 Cl 0.99250458661312 0.33955064481548 0.91469729708583 35.453 > 7 99 Cl 0.49250458661312 0.83955064481548 0.91469729708583 35.453 > 7 100 Cl 0.99250458661312 0.83955064481548 0.91469729708583 35.453 > 7 101 Cl 0.16044935518452 0.15295394179764 0.91469729708583 35.453 > 8 102 Cl 0.66044935518452 0.15295394179764 0.91469729708583 35.453 > 8 103 Cl 0.16044935518452 0.65295394179764 0.91469729708583 35.453 > 8 104 Cl 0.66044935518452 0.65295394179764 0.91469729708583 35.453 > 8 105 Cl 0.34704605820236 0.00749541338688 0.91469729708583 35.453 > 9 106 Cl 0.84704605820236 0.00749541338688 0.91469729708583 35.453 > 9 107 Cl 0.34704605820236 0.50749541338688 0.91469729708583 35.453 > 9 108 Cl 0.84704605820236 0.50749541338688 0.91469729708583 35.453 > 9 *109 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 10 110 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 10 111 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 10 112 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 10 113 Y 0.33333333333333 0.16666666666667 0.33333333333333 88.906 > 10 114 Y 0.83333333333333 0.16666666666667 0.33333333333333 88.906 > 10 115 Y 0.33333333333333 0.66666666666667 0.33333333333333 88.906 > 10 116 Y 0.83333333333333 0.66666666666667 0.33333333333333 88.906 > 10 117 Y 0.16666666666667 0.33333333333333 0.66666666666667 88.906 > 10 118 Y 0.66666666666667 0.33333333333333 0.66666666666667 88.906 > 10 119 Y 0.16666666666667 0.83333333333333 0.66666666666667 88.906 > 10 120 Y 0.66666666666667 0.83333333333333 0.66666666666667 88.906 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1387127 0.0000001 0.0000000 -0.0000001 4.1387127 0.0000000 0.0000000 0.0000000 4.0387744 -------------------------- Born effective charges -------------------------- 1 Ag 1.3717943 0.0423307 0.0000000 -0.0423307 1.3717943 0.0000000 0.0000000 -0.0000000 0.9997568 2 Ag 1.4416551 -0.0582760 0.0000000 0.0582760 1.4416551 0.0000000 0.0000000 -0.0000000 1.1099595 3 Ag 1.3717943 0.0423307 0.0000000 -0.0423307 1.3717943 0.0000000 0.0000000 -0.0000000 0.9997568 4 Cl -1.6841425 -0.0132679 -0.5952914 -0.0467255 -0.9284889 0.0249637 -0.6500854 0.0173907 -1.3728482 5 Cl -1.0914244 -0.2954804 0.3192649 -0.3289381 -1.5212070 0.5030556 0.3401035 0.5542951 -1.3728482 6 Cl -1.1433802 0.3589348 0.2760265 0.3254772 -1.4692512 -0.5280193 0.3099819 -0.5716858 -1.3728482 7 Cl -1.1433802 0.3589348 0.2760265 0.3254772 -1.4692512 -0.5280193 0.3099819 -0.5716858 -1.3728482 8 Cl -1.0914244 -0.2954804 0.3192649 -0.3289381 -1.5212070 0.5030556 0.3401035 0.5542951 -1.3728482 9 Cl -1.6841425 -0.0132679 -0.5952914 -0.0467255 -0.9284889 0.0249637 -0.6500854 0.0173907 -1.3728482 10 Y 3.6526504 -0.1267583 0.0000000 0.1267583 3.6526504 0.0000000 0.0000000 -0.0000000 5.1276162 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 7176/7176 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 952 Number of blocks in projector: 472 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 438 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 388 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 126 Use standard eigh solver. Tree of FC basis block matrices: - (952, 935), data: False |-- (126, 122), data: True |-- (388, 384), data: True |-- (438, 429), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 240 - Time: 0.252 Solver_block: 200 / 240 - Time: 0.266 Solver_block: 240 / 240 - Time: 0.141 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.680 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 7176/7176 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 952 Number of blocks in projector: 472 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 438 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 388 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 126 Use standard eigh solver. Tree of FC basis block matrices: - (952, 935), data: False |-- (126, 122), data: True |-- (388, 384), data: True |-- (438, 429), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:27:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:27:44]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.384062946663333 1.953789653210710 6.021935366666661 b -3.384062946663327 1.953789653210710 6.021935366666661 c 0.000000000000003 -3.907579306421425 6.021935366666661 Atomic positions (fractional): 1 Ag 0.19305523621908 0.19305523621908 0.19305523621908 107.868 2 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 3 Ag 0.80694476378092 0.80694476378092 0.80694476378092 107.868 4 Cl 0.39121058650945 0.76440399254513 0.10029352968793 35.453 5 Cl 0.76440399254513 0.10029352968794 0.39121058650945 35.453 6 Cl 0.10029352968793 0.39121058650945 0.76440399254513 35.453 7 Cl 0.89970647031206 0.60878941349055 0.23559600745488 35.453 8 Cl 0.23559600745488 0.89970647031207 0.60878941349055 35.453 9 Cl 0.60878941349055 0.23559600745488 0.89970647031206 35.453 10 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.536251786653320 0.000000000000000 0.000000000000000 b -6.768125893326660 11.722737919264270 0.000000000000000 c 0.000000000000000 0.000000000000000 18.065806100000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.19305523621908 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.19305523621908 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.19305523621908 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.19305523621908 107.868 > 1 5 Ag 0.16666666666667 0.33333333333333 0.16666666666667 107.868 > 5 6 Ag 0.66666666666667 0.33333333333333 0.16666666666667 107.868 > 5 7 Ag 0.16666666666667 0.83333333333333 0.16666666666667 107.868 > 5 8 Ag 0.66666666666667 0.83333333333333 0.16666666666667 107.868 > 5 9 Ag 0.33333333333333 0.16666666666667 0.14027809711426 107.868 > 9 10 Ag 0.83333333333333 0.16666666666667 0.14027809711426 107.868 > 9 11 Ag 0.33333333333333 0.66666666666667 0.14027809711426 107.868 > 9 12 Ag 0.83333333333333 0.66666666666667 0.14027809711426 107.868 > 9 13 Ag 0.33333333333333 0.16666666666667 0.52638856955241 107.868 > 1 14 Ag 0.83333333333333 0.16666666666667 0.52638856955241 107.868 > 1 15 Ag 0.33333333333333 0.66666666666667 0.52638856955241 107.868 > 1 16 Ag 0.83333333333333 0.66666666666667 0.52638856955241 107.868 > 1 17 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 5 18 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 5 19 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 5 20 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 5 21 Ag 0.16666666666667 0.33333333333333 0.47361143044759 107.868 > 9 22 Ag 0.66666666666667 0.33333333333333 0.47361143044759 107.868 > 9 23 Ag 0.16666666666667 0.83333333333333 0.47361143044759 107.868 > 9 24 Ag 0.66666666666667 0.83333333333333 0.47361143044759 107.868 > 9 25 Ag 0.16666666666667 0.33333333333333 0.85972190288575 107.868 > 1 26 Ag 0.66666666666667 0.33333333333333 0.85972190288575 107.868 > 1 27 Ag 0.16666666666667 0.83333333333333 0.85972190288575 107.868 > 1 28 Ag 0.66666666666667 0.83333333333333 0.85972190288575 107.868 > 1 29 Ag 0.33333333333333 0.16666666666667 0.83333333333333 107.868 > 5 30 Ag 0.83333333333333 0.16666666666667 0.83333333333333 107.868 > 5 31 Ag 0.33333333333333 0.66666666666667 0.83333333333333 107.868 > 5 32 Ag 0.83333333333333 0.66666666666667 0.83333333333333 107.868 > 5 33 Ag 0.00000000000000 0.00000000000000 0.80694476378092 107.868 > 9 34 Ag 0.50000000000000 0.00000000000000 0.80694476378092 107.868 > 9 35 Ag 0.00000000000000 0.50000000000000 0.80694476378092 107.868 > 9 36 Ag 0.50000000000000 0.50000000000000 0.80694476378092 107.868 > 9 37 Cl 0.15295394179764 0.49250458661312 0.08530270291417 35.453 > 37 38 Cl 0.65295394179764 0.49250458661312 0.08530270291417 35.453 > 37 39 Cl 0.15295394179764 0.99250458661312 0.08530270291417 35.453 > 37 40 Cl 0.65295394179764 0.99250458661312 0.08530270291417 35.453 > 37 41 Cl 0.33955064481548 0.34704605820236 0.08530270291417 35.453 > 41 42 Cl 0.83955064481548 0.34704605820236 0.08530270291417 35.453 > 41 43 Cl 0.33955064481548 0.84704605820236 0.08530270291417 35.453 > 41 44 Cl 0.83955064481548 0.84704605820236 0.08530270291417 35.453 > 41 45 Cl 0.00749541338688 0.16044935518452 0.08530270291417 35.453 > 45 46 Cl 0.50749541338688 0.16044935518452 0.08530270291417 35.453 > 45 47 Cl 0.00749541338688 0.66044935518452 0.08530270291417 35.453 > 45 48 Cl 0.50749541338688 0.66044935518452 0.08530270291417 35.453 > 45 49 Cl 0.32583791994645 0.00621731148214 0.24803063041916 35.453 > 49 50 Cl 0.82583791994645 0.00621731148214 0.24803063041916 35.453 > 49 51 Cl 0.32583791994645 0.50621731148214 0.24803063041916 35.453 > 49 52 Cl 0.82583791994645 0.50621731148214 0.24803063041916 35.453 > 49 53 Cl 0.49378268851786 0.31962060846431 0.24803063041916 35.453 > 53 54 Cl 0.99378268851786 0.31962060846431 0.24803063041916 35.453 > 53 55 Cl 0.49378268851786 0.81962060846431 0.24803063041916 35.453 > 53 56 Cl 0.99378268851786 0.81962060846431 0.24803063041916 35.453 > 53 57 Cl 0.18037939153569 0.17416208005355 0.24803063041916 35.453 > 57 58 Cl 0.68037939153569 0.17416208005355 0.24803063041916 35.453 > 57 59 Cl 0.18037939153569 0.67416208005355 0.24803063041916 35.453 > 57 60 Cl 0.68037939153569 0.67416208005355 0.24803063041916 35.453 > 57 61 Cl 0.48628727513097 0.15917125327978 0.41863603624750 35.453 > 37 62 Cl 0.98628727513097 0.15917125327978 0.41863603624750 35.453 > 37 63 Cl 0.48628727513097 0.65917125327978 0.41863603624750 35.453 > 37 64 Cl 0.98628727513097 0.65917125327978 0.41863603624750 35.453 > 37 65 Cl 0.17288397814881 0.01371272486903 0.41863603624750 35.453 > 41 66 Cl 0.67288397814881 0.01371272486903 0.41863603624750 35.453 > 41 67 Cl 0.17288397814881 0.51371272486903 0.41863603624750 35.453 > 41 68 Cl 0.67288397814881 0.51371272486903 0.41863603624750 35.453 > 41 69 Cl 0.34082874672022 0.32711602185119 0.41863603624750 35.453 > 45 70 Cl 0.84082874672022 0.32711602185119 0.41863603624750 35.453 > 45 71 Cl 0.34082874672022 0.82711602185119 0.41863603624750 35.453 > 45 72 Cl 0.84082874672022 0.82711602185119 0.41863603624750 35.453 > 45 73 Cl 0.15917125327978 0.17288397814881 0.58136396375250 35.453 > 49 74 Cl 0.65917125327978 0.17288397814881 0.58136396375250 35.453 > 49 75 Cl 0.15917125327978 0.67288397814881 0.58136396375250 35.453 > 49 76 Cl 0.65917125327978 0.67288397814881 0.58136396375250 35.453 > 49 77 Cl 0.32711602185119 0.48628727513097 0.58136396375250 35.453 > 53 78 Cl 0.82711602185119 0.48628727513097 0.58136396375250 35.453 > 53 79 Cl 0.32711602185119 0.98628727513097 0.58136396375250 35.453 > 53 80 Cl 0.82711602185119 0.98628727513097 0.58136396375250 35.453 > 53 81 Cl 0.01371272486903 0.34082874672022 0.58136396375250 35.453 > 57 82 Cl 0.51371272486903 0.34082874672022 0.58136396375250 35.453 > 57 83 Cl 0.01371272486903 0.84082874672022 0.58136396375250 35.453 > 57 84 Cl 0.51371272486903 0.84082874672022 0.58136396375250 35.453 > 57 85 Cl 0.31962060846431 0.32583791994645 0.75196936958084 35.453 > 37 86 Cl 0.81962060846431 0.32583791994645 0.75196936958084 35.453 > 37 87 Cl 0.31962060846431 0.82583791994645 0.75196936958084 35.453 > 37 88 Cl 0.81962060846431 0.82583791994645 0.75196936958084 35.453 > 37 89 Cl 0.00621731148214 0.18037939153569 0.75196936958084 35.453 > 41 90 Cl 0.50621731148214 0.18037939153569 0.75196936958084 35.453 > 41 91 Cl 0.00621731148214 0.68037939153569 0.75196936958084 35.453 > 41 92 Cl 0.50621731148214 0.68037939153569 0.75196936958084 35.453 > 41 93 Cl 0.17416208005355 0.49378268851786 0.75196936958084 35.453 > 45 94 Cl 0.67416208005355 0.49378268851786 0.75196936958084 35.453 > 45 95 Cl 0.17416208005355 0.99378268851786 0.75196936958084 35.453 > 45 96 Cl 0.67416208005355 0.99378268851786 0.75196936958084 35.453 > 45 97 Cl 0.49250458661312 0.33955064481548 0.91469729708583 35.453 > 49 98 Cl 0.99250458661312 0.33955064481548 0.91469729708583 35.453 > 49 99 Cl 0.49250458661312 0.83955064481548 0.91469729708583 35.453 > 49 100 Cl 0.99250458661312 0.83955064481548 0.91469729708583 35.453 > 49 101 Cl 0.16044935518452 0.15295394179764 0.91469729708583 35.453 > 53 102 Cl 0.66044935518452 0.15295394179764 0.91469729708583 35.453 > 53 103 Cl 0.16044935518452 0.65295394179764 0.91469729708583 35.453 > 53 104 Cl 0.66044935518452 0.65295394179764 0.91469729708583 35.453 > 53 105 Cl 0.34704605820236 0.00749541338688 0.91469729708583 35.453 > 57 106 Cl 0.84704605820236 0.00749541338688 0.91469729708583 35.453 > 57 107 Cl 0.34704605820236 0.50749541338688 0.91469729708583 35.453 > 57 108 Cl 0.84704605820236 0.50749541338688 0.91469729708583 35.453 > 57 109 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 109 110 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 109 111 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 109 112 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 109 113 Y 0.33333333333333 0.16666666666667 0.33333333333333 88.906 > 109 114 Y 0.83333333333333 0.16666666666667 0.33333333333333 88.906 > 109 115 Y 0.33333333333333 0.66666666666667 0.33333333333333 88.906 > 109 116 Y 0.83333333333333 0.66666666666667 0.33333333333333 88.906 > 109 117 Y 0.16666666666667 0.33333333333333 0.66666666666667 88.906 > 109 118 Y 0.66666666666667 0.33333333333333 0.66666666666667 88.906 > 109 119 Y 0.16666666666667 0.83333333333333 0.66666666666667 88.906 > 109 120 Y 0.66666666666667 0.83333333333333 0.66666666666667 88.906 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1387127 0.0000001 0.0000000 -0.0000001 4.1387127 0.0000000 0.0000000 0.0000000 4.0387744 -------------------------- Born effective charges -------------------------- 1 Ag 1.3717943 0.0423307 0.0000000 -0.0423307 1.3717943 0.0000000 0.0000000 -0.0000000 0.9997568 2 Ag 1.4416551 -0.0582760 0.0000000 0.0582760 1.4416551 0.0000000 0.0000000 -0.0000000 1.1099595 3 Ag 1.3717943 0.0423307 0.0000000 -0.0423307 1.3717943 0.0000000 0.0000000 -0.0000000 0.9997568 4 Cl -1.6841425 -0.0132679 -0.5952914 -0.0467255 -0.9284889 0.0249637 -0.6500854 0.0173907 -1.3728482 5 Cl -1.0914244 -0.2954804 0.3192649 -0.3289381 -1.5212070 0.5030556 0.3401035 0.5542951 -1.3728482 6 Cl -1.1433802 0.3589348 0.2760265 0.3254772 -1.4692512 -0.5280193 0.3099819 -0.5716858 -1.3728482 7 Cl -1.1433802 0.3589348 0.2760265 0.3254772 -1.4692512 -0.5280193 0.3099819 -0.5716858 -1.3728482 8 Cl -1.0914244 -0.2954804 0.3192649 -0.3289381 -1.5212070 0.5030556 0.3401035 0.5542951 -1.3728482 9 Cl -1.6841425 -0.0132679 -0.5952914 -0.0467255 -0.9284889 0.0249637 -0.6500854 0.0173907 -1.3728482 10 Y 3.6526504 -0.1267583 0.0000000 0.1267583 3.6526504 0.0000000 0.0000000 -0.0000000 5.1276162 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xy) -0.00000001 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:27:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:27:54]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.384062946663333 1.953789653210710 6.021935366666661 b -3.384062946663327 1.953789653210710 6.021935366666661 c 0.000000000000003 -3.907579306421425 6.021935366666661 Atomic positions (fractional): 1 Ag 0.19305523621908 0.19305523621908 0.19305523621908 107.868 2 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 3 Ag 0.80694476378092 0.80694476378092 0.80694476378092 107.868 4 Cl 0.39121058650945 0.76440399254513 0.10029352968793 35.453 5 Cl 0.76440399254513 0.10029352968794 0.39121058650945 35.453 6 Cl 0.10029352968793 0.39121058650945 0.76440399254513 35.453 7 Cl 0.89970647031206 0.60878941349055 0.23559600745488 35.453 8 Cl 0.23559600745488 0.89970647031207 0.60878941349055 35.453 9 Cl 0.60878941349055 0.23559600745488 0.89970647031206 35.453 10 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.536251786653320 0.000000000000000 0.000000000000000 b -6.768125893326660 11.722737919264270 0.000000000000000 c 0.000000000000000 0.000000000000000 18.065806100000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.19305523621908 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.19305523621908 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.19305523621908 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.19305523621908 107.868 > 1 5 Ag 0.16666666666667 0.33333333333333 0.16666666666667 107.868 > 5 6 Ag 0.66666666666667 0.33333333333333 0.16666666666667 107.868 > 5 7 Ag 0.16666666666667 0.83333333333333 0.16666666666667 107.868 > 5 8 Ag 0.66666666666667 0.83333333333333 0.16666666666667 107.868 > 5 9 Ag 0.33333333333333 0.16666666666667 0.14027809711426 107.868 > 9 10 Ag 0.83333333333333 0.16666666666667 0.14027809711426 107.868 > 9 11 Ag 0.33333333333333 0.66666666666667 0.14027809711426 107.868 > 9 12 Ag 0.83333333333333 0.66666666666667 0.14027809711426 107.868 > 9 13 Ag 0.33333333333333 0.16666666666667 0.52638856955241 107.868 > 1 14 Ag 0.83333333333333 0.16666666666667 0.52638856955241 107.868 > 1 15 Ag 0.33333333333333 0.66666666666667 0.52638856955241 107.868 > 1 16 Ag 0.83333333333333 0.66666666666667 0.52638856955241 107.868 > 1 17 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 5 18 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 5 19 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 5 20 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 5 21 Ag 0.16666666666667 0.33333333333333 0.47361143044759 107.868 > 9 22 Ag 0.66666666666667 0.33333333333333 0.47361143044759 107.868 > 9 23 Ag 0.16666666666667 0.83333333333333 0.47361143044759 107.868 > 9 24 Ag 0.66666666666667 0.83333333333333 0.47361143044759 107.868 > 9 25 Ag 0.16666666666667 0.33333333333333 0.85972190288575 107.868 > 1 26 Ag 0.66666666666667 0.33333333333333 0.85972190288575 107.868 > 1 27 Ag 0.16666666666667 0.83333333333333 0.85972190288575 107.868 > 1 28 Ag 0.66666666666667 0.83333333333333 0.85972190288575 107.868 > 1 29 Ag 0.33333333333333 0.16666666666667 0.83333333333333 107.868 > 5 30 Ag 0.83333333333333 0.16666666666667 0.83333333333333 107.868 > 5 31 Ag 0.33333333333333 0.66666666666667 0.83333333333333 107.868 > 5 32 Ag 0.83333333333333 0.66666666666667 0.83333333333333 107.868 > 5 33 Ag 0.00000000000000 0.00000000000000 0.80694476378092 107.868 > 9 34 Ag 0.50000000000000 0.00000000000000 0.80694476378092 107.868 > 9 35 Ag 0.00000000000000 0.50000000000000 0.80694476378092 107.868 > 9 36 Ag 0.50000000000000 0.50000000000000 0.80694476378092 107.868 > 9 37 Cl 0.15295394179764 0.49250458661312 0.08530270291417 35.453 > 37 38 Cl 0.65295394179764 0.49250458661312 0.08530270291417 35.453 > 37 39 Cl 0.15295394179764 0.99250458661312 0.08530270291417 35.453 > 37 40 Cl 0.65295394179764 0.99250458661312 0.08530270291417 35.453 > 37 41 Cl 0.33955064481548 0.34704605820236 0.08530270291417 35.453 > 41 42 Cl 0.83955064481548 0.34704605820236 0.08530270291417 35.453 > 41 43 Cl 0.33955064481548 0.84704605820236 0.08530270291417 35.453 > 41 44 Cl 0.83955064481548 0.84704605820236 0.08530270291417 35.453 > 41 45 Cl 0.00749541338688 0.16044935518452 0.08530270291417 35.453 > 45 46 Cl 0.50749541338688 0.16044935518452 0.08530270291417 35.453 > 45 47 Cl 0.00749541338688 0.66044935518452 0.08530270291417 35.453 > 45 48 Cl 0.50749541338688 0.66044935518452 0.08530270291417 35.453 > 45 49 Cl 0.32583791994645 0.00621731148214 0.24803063041916 35.453 > 49 50 Cl 0.82583791994645 0.00621731148214 0.24803063041916 35.453 > 49 51 Cl 0.32583791994645 0.50621731148214 0.24803063041916 35.453 > 49 52 Cl 0.82583791994645 0.50621731148214 0.24803063041916 35.453 > 49 53 Cl 0.49378268851786 0.31962060846431 0.24803063041916 35.453 > 53 54 Cl 0.99378268851786 0.31962060846431 0.24803063041916 35.453 > 53 55 Cl 0.49378268851786 0.81962060846431 0.24803063041916 35.453 > 53 56 Cl 0.99378268851786 0.81962060846431 0.24803063041916 35.453 > 53 57 Cl 0.18037939153569 0.17416208005355 0.24803063041916 35.453 > 57 58 Cl 0.68037939153569 0.17416208005355 0.24803063041916 35.453 > 57 59 Cl 0.18037939153569 0.67416208005355 0.24803063041916 35.453 > 57 60 Cl 0.68037939153569 0.67416208005355 0.24803063041916 35.453 > 57 61 Cl 0.48628727513097 0.15917125327978 0.41863603624750 35.453 > 37 62 Cl 0.98628727513097 0.15917125327978 0.41863603624750 35.453 > 37 63 Cl 0.48628727513097 0.65917125327978 0.41863603624750 35.453 > 37 64 Cl 0.98628727513097 0.65917125327978 0.41863603624750 35.453 > 37 65 Cl 0.17288397814881 0.01371272486903 0.41863603624750 35.453 > 41 66 Cl 0.67288397814881 0.01371272486903 0.41863603624750 35.453 > 41 67 Cl 0.17288397814881 0.51371272486903 0.41863603624750 35.453 > 41 68 Cl 0.67288397814881 0.51371272486903 0.41863603624750 35.453 > 41 69 Cl 0.34082874672022 0.32711602185119 0.41863603624750 35.453 > 45 70 Cl 0.84082874672022 0.32711602185119 0.41863603624750 35.453 > 45 71 Cl 0.34082874672022 0.82711602185119 0.41863603624750 35.453 > 45 72 Cl 0.84082874672022 0.82711602185119 0.41863603624750 35.453 > 45 73 Cl 0.15917125327978 0.17288397814881 0.58136396375250 35.453 > 49 74 Cl 0.65917125327978 0.17288397814881 0.58136396375250 35.453 > 49 75 Cl 0.15917125327978 0.67288397814881 0.58136396375250 35.453 > 49 76 Cl 0.65917125327978 0.67288397814881 0.58136396375250 35.453 > 49 77 Cl 0.32711602185119 0.48628727513097 0.58136396375250 35.453 > 53 78 Cl 0.82711602185119 0.48628727513097 0.58136396375250 35.453 > 53 79 Cl 0.32711602185119 0.98628727513097 0.58136396375250 35.453 > 53 80 Cl 0.82711602185119 0.98628727513097 0.58136396375250 35.453 > 53 81 Cl 0.01371272486903 0.34082874672022 0.58136396375250 35.453 > 57 82 Cl 0.51371272486903 0.34082874672022 0.58136396375250 35.453 > 57 83 Cl 0.01371272486903 0.84082874672022 0.58136396375250 35.453 > 57 84 Cl 0.51371272486903 0.84082874672022 0.58136396375250 35.453 > 57 85 Cl 0.31962060846431 0.32583791994645 0.75196936958084 35.453 > 37 86 Cl 0.81962060846431 0.32583791994645 0.75196936958084 35.453 > 37 87 Cl 0.31962060846431 0.82583791994645 0.75196936958084 35.453 > 37 88 Cl 0.81962060846431 0.82583791994645 0.75196936958084 35.453 > 37 89 Cl 0.00621731148214 0.18037939153569 0.75196936958084 35.453 > 41 90 Cl 0.50621731148214 0.18037939153569 0.75196936958084 35.453 > 41 91 Cl 0.00621731148214 0.68037939153569 0.75196936958084 35.453 > 41 92 Cl 0.50621731148214 0.68037939153569 0.75196936958084 35.453 > 41 93 Cl 0.17416208005355 0.49378268851786 0.75196936958084 35.453 > 45 94 Cl 0.67416208005355 0.49378268851786 0.75196936958084 35.453 > 45 95 Cl 0.17416208005355 0.99378268851786 0.75196936958084 35.453 > 45 96 Cl 0.67416208005355 0.99378268851786 0.75196936958084 35.453 > 45 97 Cl 0.49250458661312 0.33955064481548 0.91469729708583 35.453 > 49 98 Cl 0.99250458661312 0.33955064481548 0.91469729708583 35.453 > 49 99 Cl 0.49250458661312 0.83955064481548 0.91469729708583 35.453 > 49 100 Cl 0.99250458661312 0.83955064481548 0.91469729708583 35.453 > 49 101 Cl 0.16044935518452 0.15295394179764 0.91469729708583 35.453 > 53 102 Cl 0.66044935518452 0.15295394179764 0.91469729708583 35.453 > 53 103 Cl 0.16044935518452 0.65295394179764 0.91469729708583 35.453 > 53 104 Cl 0.66044935518452 0.65295394179764 0.91469729708583 35.453 > 53 105 Cl 0.34704605820236 0.00749541338688 0.91469729708583 35.453 > 57 106 Cl 0.84704605820236 0.00749541338688 0.91469729708583 35.453 > 57 107 Cl 0.34704605820236 0.50749541338688 0.91469729708583 35.453 > 57 108 Cl 0.84704605820236 0.50749541338688 0.91469729708583 35.453 > 57 109 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 109 110 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 109 111 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 109 112 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 109 113 Y 0.33333333333333 0.16666666666667 0.33333333333333 88.906 > 109 114 Y 0.83333333333333 0.16666666666667 0.33333333333333 88.906 > 109 115 Y 0.33333333333333 0.66666666666667 0.33333333333333 88.906 > 109 116 Y 0.83333333333333 0.66666666666667 0.33333333333333 88.906 > 109 117 Y 0.16666666666667 0.33333333333333 0.66666666666667 88.906 > 109 118 Y 0.66666666666667 0.33333333333333 0.66666666666667 88.906 > 109 119 Y 0.16666666666667 0.83333333333333 0.66666666666667 88.906 > 109 120 Y 0.66666666666667 0.83333333333333 0.66666666666667 88.906 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1387127 0.0000001 0.0000000 -0.0000001 4.1387127 0.0000000 0.0000000 0.0000000 4.0387744 -------------------------- Born effective charges -------------------------- 1 Ag 1.3717943 0.0423307 0.0000000 -0.0423307 1.3717943 0.0000000 0.0000000 -0.0000000 0.9997568 2 Ag 1.4416551 -0.0582760 0.0000000 0.0582760 1.4416551 0.0000000 0.0000000 -0.0000000 1.1099595 3 Ag 1.3717943 0.0423307 0.0000000 -0.0423307 1.3717943 0.0000000 0.0000000 -0.0000000 0.9997568 4 Cl -1.6841425 -0.0132679 -0.5952914 -0.0467255 -0.9284889 0.0249637 -0.6500854 0.0173907 -1.3728482 5 Cl -1.0914244 -0.2954804 0.3192649 -0.3289381 -1.5212070 0.5030556 0.3401035 0.5542951 -1.3728482 6 Cl -1.1433802 0.3589348 0.2760265 0.3254772 -1.4692512 -0.5280193 0.3099819 -0.5716858 -1.3728482 7 Cl -1.1433802 0.3589348 0.2760265 0.3254772 -1.4692512 -0.5280193 0.3099819 -0.5716858 -1.3728482 8 Cl -1.0914244 -0.2954804 0.3192649 -0.3289381 -1.5212070 0.5030556 0.3401035 0.5542951 -1.3728482 9 Cl -1.6841425 -0.0132679 -0.5952914 -0.0467255 -0.9284889 0.0249637 -0.6500854 0.0173907 -1.3728482 10 Y 3.6526504 -0.1267583 0.0000000 0.1267583 3.6526504 0.0000000 0.0000000 -0.0000000 5.1276162 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.67, Number of G-points: 297, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/125) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.046 ( 0.000 0.000 0.000) 0.000 1.195 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.573 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.690 ( 0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.733 ( 0.000 0.000 0.000) 0.000 4.733 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.014 ( 0.000 0.000 0.000) 0.000 6.487 ( 0.000 0.000 0.000) 0.000 6.487 ( 0.000 0.000 0.000) 0.000 7.348 ( 0.000 0.000 0.000) 0.000 7.348 ( 0.000 0.000 0.000) 0.000 7.553 ( 0.000 0.000 0.000) 0.000 8.290 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/125) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.267 ( 10.878 5.706 3.563) 12.790 0.294 ( 11.655 5.776 6.001) 14.325 0.650 ( 24.807 15.193 8.019) 30.175 1.047 ( 0.137 0.087 -0.426) 0.456 1.198 ( 0.587 0.379 0.004) 0.699 1.503 ( -3.752 -0.547 2.099) 4.334 1.531 ( 0.133 -1.967 -5.421) 5.768 1.569 ( -1.490 -4.589 -4.924) 6.894 1.656 ( -3.645 5.187 -1.444) 6.502 1.847 ( 5.200 5.725 0.259) 7.738 1.884 ( 7.144 0.564 1.454) 7.312 2.344 ( -0.900 -1.773 1.316) 2.385 2.390 ( 0.441 2.777 5.011) 5.746 2.698 ( -4.736 -3.897 25.757) 26.477 3.455 ( -1.435 -0.880 -7.217) 7.411 3.570 ( 1.317 1.561 2.170) 2.979 3.642 ( -6.261 -4.324 4.982) 9.095 4.246 ( -2.261 -1.278 -0.884) 2.743 4.564 ( -2.044 -4.784 -0.882) 5.277 4.624 ( 0.281 -1.789 1.906) 2.629 4.752 ( -3.163 5.454 -0.494) 6.324 4.995 ( 1.277 -0.650 -2.867) 3.205 5.038 ( 2.576 0.256 2.055) 3.304 5.264 ( 0.821 0.995 -8.212) 8.312 6.498 ( 1.340 0.788 -1.024) 1.861 6.531 ( 3.270 1.647 2.653) 4.521 7.350 ( 1.719 -1.438 -1.994) 2.999 7.498 ( -0.557 -0.943 -5.338) 5.450 8.278 ( -0.871 -0.491 -0.680) 1.209 8.507 ( -7.722 -1.994 15.539) 17.466 ======================= Grid point 2 (3/125) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 8.207 4.623 2.215) 9.676 0.556 ( 10.133 4.557 4.380) 11.943 1.042 ( -0.128 -0.141 -1.392) 1.405 1.090 ( 7.159 4.498 4.146) 9.417 1.270 ( 6.108 5.025 0.269) 7.914 1.427 ( -2.788 1.615 -1.326) 3.484 1.471 ( -3.494 -2.613 -1.508) 4.616 1.488 ( 0.486 -1.977 -2.822) 3.480 1.718 ( 4.327 4.465 3.435) 7.103 1.979 ( 3.817 -0.330 -0.428) 3.855 2.001 ( 4.778 7.574 2.256) 9.235 2.323 ( -0.579 -2.909 4.274) 5.202 2.482 ( 1.816 4.742 6.343) 8.125 2.762 ( 1.865 -1.805 10.252) 10.575 3.339 ( -3.454 -1.735 -13.100) 13.658 3.502 ( -7.521 -3.732 1.810) 8.589 3.635 ( 1.755 0.294 6.773) 7.003 4.171 ( -3.699 -1.897 -1.874) 4.560 4.489 ( -0.753 -5.049 0.055) 5.106 4.620 ( 0.897 -4.229 0.932) 4.423 4.717 ( -6.844 6.940 0.663) 9.769 4.987 ( 0.117 -0.983 -0.334) 1.045 5.113 ( 2.594 2.992 -0.407) 3.981 5.232 ( 1.258 -1.942 -4.712) 5.249 6.534 ( 2.731 1.742 -2.058) 3.838 6.649 ( 5.522 2.781 4.594) 7.703 7.346 ( 1.974 -3.086 -3.187) 4.855 7.428 ( -3.560 -2.943 0.591) 4.657 8.243 ( -1.815 -0.895 -1.442) 2.484 8.441 ( -6.930 0.074 5.751) 9.006 ======================= Grid point 3 (4/125) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 4.293 2.780 0.741) 5.168 0.755 ( 7.371 1.831 2.706) 8.063 1.013 ( -2.093 -0.118 -1.198) 2.414 1.152 ( 0.665 -0.859 0.947) 1.441 1.263 ( -3.798 -1.526 0.050) 4.094 1.370 ( -6.454 1.021 -0.800) 6.583 1.475 ( 4.729 2.827 -6.814) 8.763 1.577 ( 4.496 4.711 4.175) 7.735 1.871 ( 7.397 -1.949 4.215) 8.734 2.004 ( 0.173 1.041 -2.220) 2.458 2.178 ( 3.968 8.844 5.755) 11.273 2.340 ( 1.904 -1.576 5.646) 6.163 2.593 ( 2.584 4.262 1.380) 5.171 2.829 ( 1.185 -3.448 10.182) 10.815 3.162 ( -4.013 -2.522 -15.758) 16.455 3.383 ( -4.299 -0.642 0.032) 4.347 3.710 ( 1.900 -0.444 7.680) 7.924 4.076 ( -3.810 -1.547 -2.714) 4.927 4.446 ( 0.192 -4.126 1.579) 4.422 4.560 ( -2.911 -1.985 -3.071) 4.674 4.710 ( -2.332 4.072 3.368) 5.777 4.984 ( 0.779 -1.171 0.599) 1.529 5.121 ( -3.497 3.910 -3.991) 6.591 5.247 ( 4.801 -2.974 -0.687) 5.690 6.592 ( 3.382 2.368 -2.483) 4.818 6.810 ( 6.587 3.375 4.800) 8.821 7.289 ( -4.004 -5.329 1.835) 6.914 7.363 ( -0.121 -2.232 -2.673) 3.485 8.190 ( -2.107 -0.769 -1.594) 2.752 8.364 ( -5.485 0.642 2.168) 5.932 ======================= Grid point 4 (5/125) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 1.242 0.869 0.136) 1.522 0.847 ( 1.942 -1.057 0.855) 2.371 0.989 ( -0.471 1.605 -0.009) 1.673 1.132 ( -0.971 -1.464 -0.555) 1.842 1.226 ( 0.326 -0.657 0.495) 0.885 1.283 ( -3.955 0.937 -0.892) 4.161 1.543 ( 2.696 1.996 -1.849) 3.830 1.678 ( 1.669 1.994 1.238) 2.880 1.947 ( 3.439 -4.571 3.709) 6.818 1.987 ( -2.015 2.836 -3.029) 4.613 2.315 ( 1.979 1.637 3.083) 4.012 2.422 ( 1.730 3.159 4.090) 5.450 2.638 ( 0.453 0.781 -1.850) 2.059 2.870 ( 0.589 -3.794 9.555) 10.298 3.001 ( -2.477 0.430 -11.810) 12.075 3.347 ( -0.511 0.313 -0.604) 0.851 3.776 ( 1.413 -0.270 4.440) 4.667 3.996 ( -2.205 -0.598 -2.159) 3.143 4.437 ( 0.827 -2.399 2.529) 3.583 4.484 ( -2.356 0.442 -3.221) 4.015 4.732 ( -0.371 1.194 1.440) 1.907 5.002 ( 1.762 -1.014 1.517) 2.537 5.067 ( -2.926 1.631 -2.929) 4.450 5.283 ( 1.732 -0.820 -0.173) 1.924 6.645 ( 1.724 1.291 -1.223) 2.477 6.974 ( 5.986 3.454 2.117) 7.228 7.166 ( -5.684 -4.472 2.006) 7.505 7.334 ( 0.363 -1.102 -2.126) 2.422 8.151 ( -0.937 -0.246 -0.675) 1.181 8.311 ( -2.158 0.303 0.499) 2.236 ======================= Grid point 10 (6/125) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( -1.330 9.409 6.086) 11.284 0.306 ( -0.820 11.474 5.722) 12.848 0.746 ( 0.911 24.156 15.309) 28.613 1.048 ( 0.162 1.007 0.215) 1.042 1.198 ( 0.063 0.720 0.010) 0.723 1.444 ( 0.672 -1.757 -4.393) 4.779 1.510 ( -1.915 -2.718 -5.806) 6.691 1.572 ( -1.638 -3.021 0.598) 3.488 1.705 ( 8.595 4.307 -1.646) 9.754 1.852 ( -2.315 6.188 1.961) 6.892 1.860 ( -0.712 4.824 2.424) 5.445 2.315 ( -0.357 -2.855 -1.396) 3.198 2.434 ( 1.071 1.910 8.406) 8.687 2.904 ( -0.270 -15.971 29.762) 33.777 3.393 ( 0.673 -7.194 -10.948) 13.117 3.551 ( -0.482 3.779 3.152) 4.945 3.724 ( -0.522 -5.176 7.322) 8.982 4.240 ( 0.030 -2.485 -1.503) 2.905 4.534 ( -4.749 -3.748 -3.535) 7.007 4.617 ( 2.319 -1.868 1.627) 3.393 4.772 ( 4.016 0.030 0.992) 4.137 4.976 ( -1.593 1.392 -2.552) 3.315 5.062 ( -1.325 3.110 2.209) 4.038 5.214 ( 1.084 4.944 -10.208) 11.394 6.506 ( 0.220 1.993 -0.125) 2.009 6.542 ( -0.601 3.523 3.660) 5.115 7.362 ( -4.476 2.039 -1.207) 5.065 7.459 ( 0.811 3.229 -6.971) 7.725 8.271 ( 0.089 -1.046 -1.603) 1.916 8.588 ( 2.873 -17.543 17.057) 24.637 ======================= Grid point 11 (7/125) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 7.211 8.259 3.024) 11.374 0.485 ( 6.124 6.683 5.679) 10.696 1.002 ( 2.617 1.863 -0.403) 3.237 1.119 ( 0.669 5.281 6.390) 8.317 1.266 ( 4.000 10.220 3.053) 11.392 1.387 ( 0.481 -2.659 -5.359) 6.002 1.473 ( 1.832 -3.234 -1.195) 3.904 1.501 ( -3.957 -0.545 0.710) 4.057 1.797 ( -3.736 5.514 0.626) 6.690 1.906 ( 6.439 1.807 0.445) 6.702 1.997 ( 5.167 6.910 2.300) 8.930 2.302 ( 1.876 -2.686 1.220) 3.496 2.537 ( 2.120 2.886 9.182) 9.856 2.871 ( -6.301 -5.154 17.896) 19.660 3.244 ( -0.641 -7.589 -13.047) 15.107 3.587 ( -3.014 2.730 -0.747) 4.135 3.690 ( -2.394 -1.691 9.724) 10.156 4.184 ( -2.065 -2.952 -2.263) 4.255 4.432 ( -1.145 -5.168 -0.964) 5.380 4.622 ( -1.101 -0.305 -0.383) 1.205 4.840 ( 2.971 -1.522 2.163) 3.978 4.942 ( -0.915 0.505 -2.115) 2.359 5.076 ( -0.120 1.620 1.762) 2.397 5.212 ( -0.132 2.662 -7.540) 7.998 6.527 ( 0.194 3.214 -0.697) 3.295 6.637 ( 3.420 4.443 5.528) 7.874 7.294 ( -2.188 1.734 -6.121) 6.728 7.450 ( -1.036 -2.302 1.374) 2.874 8.241 ( -0.744 -1.599 -2.178) 2.802 8.530 ( -2.245 -9.915 7.841) 12.838 ======================= Grid point 12 (8/125) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 4.098 5.358 2.662) 7.252 0.677 ( 7.126 3.364 4.031) 8.851 1.013 ( 0.466 -0.340 -1.464) 1.573 1.145 ( -0.635 -0.762 1.263) 1.606 1.299 ( -3.311 -2.135 -1.270) 4.139 1.393 ( 2.482 -0.759 -1.526) 3.011 1.446 ( -2.566 -0.012 -3.648) 4.460 1.587 ( 4.596 8.004 4.524) 10.279 1.794 ( 1.546 -1.171 1.691) 2.573 2.004 ( 2.127 3.629 -1.026) 4.330 2.178 ( 6.941 5.330 1.440) 8.870 2.322 ( 1.442 -3.009 4.029) 5.231 2.668 ( 1.750 4.689 10.523) 11.652 2.847 ( -2.672 -3.402 11.295) 12.095 3.087 ( -1.730 -2.300 -14.643) 14.923 3.498 ( -7.655 1.697 0.138) 7.842 3.742 ( 0.462 0.634 8.971) 9.005 4.098 ( -3.025 -2.343 -2.951) 4.832 4.383 ( 1.408 -5.953 1.346) 6.263 4.577 ( -2.758 -0.892 -1.690) 3.356 4.836 ( -4.052 2.849 1.370) 5.139 4.945 ( 2.112 -1.591 -1.323) 2.957 5.126 ( 4.282 -2.719 0.657) 5.115 5.175 ( -1.675 3.649 -5.175) 6.550 6.572 ( 1.760 4.310 -1.300) 4.834 6.786 ( 4.557 4.629 6.069) 8.889 7.242 ( -0.614 0.267 -7.638) 7.667 7.407 ( -2.931 -3.930 6.232) 7.929 8.193 ( -1.233 -1.897 -2.275) 3.209 8.434 ( -3.685 -6.156 1.858) 7.411 ======================= Grid point 13 (9/125) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 0.934 2.551 2.455) 3.661 0.809 ( 3.399 1.086 2.969) 4.642 1.014 ( 0.396 1.088 -0.247) 1.184 1.120 ( -1.053 -2.707 0.068) 2.905 1.210 ( -1.549 -3.298 -0.755) 3.721 1.351 ( -5.160 0.413 -4.614) 6.934 1.464 ( 5.336 0.292 -0.737) 5.395 1.700 ( 1.090 2.524 2.482) 3.704 1.852 ( 4.854 -3.187 3.226) 6.643 2.034 ( -0.610 4.463 -4.277) 6.212 2.290 ( 3.538 -1.743 -0.077) 3.945 2.335 ( 2.804 -4.822 0.702) 5.622 2.785 ( -5.191 7.651 9.933) 13.570 2.861 ( 4.809 -7.671 8.117) 12.160 2.979 ( -4.027 6.788 -10.576) 13.196 3.416 ( -5.024 3.083 1.442) 6.069 3.802 ( -0.200 0.836 6.394) 6.451 4.013 ( -2.633 -1.196 -3.017) 4.179 4.376 ( 2.900 -5.807 2.194) 6.852 4.509 ( -2.706 0.003 -2.528) 3.703 4.806 ( -3.819 3.175 0.392) 4.982 4.959 ( 2.071 -1.527 0.091) 2.575 5.092 ( -1.579 -0.651 -4.783) 5.079 5.229 ( 3.875 0.300 1.303) 4.099 6.644 ( 1.875 4.826 -0.658) 5.219 6.932 ( 4.586 3.510 3.623) 6.817 7.167 ( -2.716 -1.593 -6.935) 7.616 7.382 ( -2.087 -1.259 8.839) 9.169 8.146 ( -0.588 -1.886 -1.545) 2.508 8.327 ( -2.540 -4.719 -2.066) 5.743 ======================= Grid point 14 (10/125) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -1.672 1.101 2.854) 3.486 0.862 ( 1.104 1.818 0.987) 2.345 1.012 ( -3.658 -0.387 1.034) 3.821 1.098 ( 3.327 -1.872 -0.345) 3.833 1.193 ( 2.531 -2.632 0.164) 3.655 1.255 ( -2.741 -0.155 -4.343) 5.138 1.514 ( 2.201 -2.658 -0.509) 3.489 1.716 ( -2.122 -1.130 2.619) 3.555 1.908 ( 3.721 -2.783 1.813) 4.988 2.043 ( -1.461 6.522 -3.630) 7.606 2.242 ( 0.340 -7.902 -7.550) 10.934 2.363 ( 2.089 -1.789 3.391) 4.366 2.744 ( -6.658 0.160 4.343) 7.951 2.862 ( -0.058 -0.132 -12.923) 12.924 3.038 ( 0.928 5.135 15.268) 16.135 3.401 ( -3.247 4.129 2.274) 5.724 3.800 ( -3.262 1.016 -2.323) 4.132 3.983 ( 1.046 0.038 1.272) 1.648 4.388 ( 3.839 -4.572 -0.305) 5.977 4.478 ( -0.308 0.665 0.507) 0.891 4.771 ( -3.866 3.435 -1.223) 5.314 4.984 ( 2.391 -1.719 -0.013) 2.945 5.042 ( -0.584 -0.789 -1.868) 2.111 5.288 ( 2.041 0.100 1.286) 2.414 6.693 ( -1.456 2.625 2.087) 3.656 7.033 ( -5.613 -0.268 -3.652) 6.702 7.056 ( 6.010 1.091 -3.843) 7.216 7.422 ( -1.507 2.837 9.148) 9.696 8.126 ( 1.272 -2.047 -0.239) 2.422 8.253 ( 0.952 -3.780 -3.452) 5.207 ======================= Grid point 15 (11/125) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -4.913 0.394 2.203) 5.398 0.846 ( -6.738 -1.469 -1.059) 6.977 0.982 ( 2.064 0.824 1.209) 2.530 1.150 ( 2.151 0.075 -0.575) 2.228 1.193 ( 2.672 -1.730 -2.920) 4.320 1.258 ( 5.198 -1.128 0.040) 5.320 1.511 ( 0.569 -1.114 1.339) 1.832 1.638 ( -6.539 -4.021 4.181) 8.741 1.936 ( 0.263 -0.779 -1.089) 1.364 2.054 ( -3.196 5.115 0.051) 6.032 2.093 ( -2.096 -8.732 -7.337) 11.596 2.376 ( -2.359 2.841 -1.384) 3.944 2.649 ( -7.072 -7.842 7.389) 12.888 2.779 ( 1.528 3.911 -15.358) 15.922 3.206 ( 3.502 1.612 15.068) 15.553 3.396 ( -2.771 3.716 0.692) 4.687 3.719 ( -3.474 1.736 -7.092) 8.085 4.043 ( 3.431 0.714 2.712) 4.431 4.412 ( 4.332 -2.481 -3.345) 6.009 4.514 ( 2.953 -1.136 3.777) 4.927 4.734 ( -4.269 5.298 -1.529) 6.973 4.986 ( 0.256 -0.164 -2.110) 2.132 5.049 ( 2.858 -3.258 2.150) 4.838 5.312 ( -0.343 0.528 0.997) 1.179 6.668 ( -4.581 -0.427 4.111) 6.170 6.871 ( -7.452 -1.029 -6.283) 9.802 7.187 ( 7.972 3.551 -3.670) 9.468 7.465 ( -2.940 3.324 5.504) 7.070 8.153 ( 3.529 -1.397 1.528) 4.092 8.248 ( 4.204 -2.773 -2.363) 5.563 ======================= Grid point 16 (12/125) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -9.072 -0.395 0.862) 9.121 0.658 ( -10.005 -3.985 -2.535) 11.064 1.029 ( 1.361 0.712 -0.355) 1.577 1.127 ( -1.715 -0.942 -1.625) 2.543 1.275 ( 4.677 0.676 0.509) 4.753 1.358 ( 7.220 0.491 -0.818) 7.283 1.489 ( -8.583 -2.700 2.383) 9.308 1.542 ( -0.415 0.640 5.414) 5.467 1.824 ( -10.583 -1.483 -0.253) 10.689 1.954 ( -0.239 -5.223 -4.851) 7.132 2.060 ( -2.989 1.875 2.191) 4.154 2.340 ( -3.255 5.002 -5.603) 8.186 2.474 ( -6.075 -8.257 3.013) 10.684 2.769 ( -0.503 1.890 -7.064) 7.330 3.338 ( 3.183 -3.211 12.273) 13.080 3.434 ( 3.905 6.062 -4.760) 8.641 3.647 ( -2.824 1.472 -4.359) 5.398 4.127 ( 4.186 0.699 1.551) 4.518 4.439 ( 4.627 -2.325 -4.121) 6.618 4.576 ( 3.769 -3.525 3.152) 6.047 4.734 ( -3.071 8.672 0.901) 9.243 4.981 ( 0.602 0.361 -1.985) 2.106 5.071 ( 2.012 -4.368 2.142) 5.265 5.304 ( -1.590 0.690 0.710) 1.873 6.604 ( -4.764 -1.189 3.633) 6.108 6.707 ( -7.172 -0.196 -5.172) 8.845 7.325 ( 6.881 3.408 -3.115) 8.286 7.453 ( -2.604 0.459 0.440) 2.680 8.217 ( 2.986 0.222 1.402) 3.306 8.304 ( 5.883 -1.779 0.558) 6.171 ======================= Grid point 17 (13/125) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( -12.443 -1.572 1.185) 12.597 0.454 ( -11.940 1.718 -2.440) 12.307 0.987 ( -17.321 0.789 -0.207) 17.340 1.048 ( -0.376 -0.800 0.914) 1.272 1.234 ( -5.876 -0.088 0.790) 5.929 1.429 ( 4.159 -0.780 2.257) 4.795 1.497 ( 6.071 2.145 -2.694) 6.980 1.544 ( -0.447 0.520 -4.354) 4.408 1.720 ( -3.242 -2.906 10.179) 11.070 1.883 ( -3.153 0.934 -0.672) 3.357 1.991 ( -7.622 0.178 -0.302) 7.630 2.307 ( 1.203 0.307 -4.405) 4.577 2.391 ( -2.528 -0.897 6.038) 6.607 2.691 ( -5.237 0.413 -2.995) 6.047 3.441 ( 5.754 -1.325 2.008) 6.237 3.511 ( 2.522 0.951 -1.052) 2.893 3.612 ( -0.125 1.059 -1.445) 1.795 4.204 ( 3.816 -0.004 0.152) 3.819 4.478 ( 5.460 -0.721 -3.903) 6.750 4.603 ( 1.562 -2.881 2.467) 4.102 4.787 ( -1.263 4.226 3.090) 5.385 4.988 ( 1.057 0.679 -1.978) 2.343 5.053 ( -1.272 -1.304 0.297) 1.846 5.293 ( -0.092 -0.623 0.020) 0.630 6.543 ( -3.342 -0.614 0.806) 3.492 6.581 ( -5.560 0.810 -1.273) 5.761 7.381 ( -1.552 0.533 -3.507) 3.872 7.456 ( 5.346 -0.704 -1.517) 5.602 8.261 ( 1.793 -0.005 -0.008) 1.793 8.399 ( 4.324 0.066 4.273) 6.079 ======================= Grid point 19 (14/125) ======================= q-point: ( 0.11 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( -6.420 6.091 5.765) 10.562 0.524 ( -7.236 9.135 4.946) 12.660 1.006 ( -3.389 2.502 -1.254) 4.395 1.094 ( -0.933 7.506 6.756) 10.142 1.226 ( -2.049 3.957 -0.409) 4.475 1.367 ( 1.340 -4.392 -3.808) 5.966 1.527 ( 4.620 -3.162 0.992) 5.686 1.546 ( -0.177 4.389 -3.403) 5.556 1.643 ( -3.793 2.257 4.196) 6.090 1.937 ( -2.719 3.036 3.829) 5.592 1.972 ( -3.335 4.335 -1.117) 5.582 2.313 ( -3.095 -1.503 -2.209) 4.089 2.499 ( 0.452 -0.090 12.477) 12.486 2.902 ( 3.614 -2.098 15.052) 15.622 3.236 ( 0.621 -6.861 -11.331) 13.261 3.629 ( 4.622 4.672 0.153) 6.574 3.674 ( 1.025 -2.623 8.448) 8.905 4.179 ( 2.342 -3.374 -2.420) 4.767 4.525 ( 0.110 -2.634 -2.590) 3.696 4.584 ( -2.053 -7.955 4.367) 9.304 4.735 ( 3.313 4.344 -2.470) 5.995 4.989 ( -1.122 0.440 -1.370) 1.824 5.070 ( 2.079 -1.158 0.983) 2.575 5.226 ( -2.367 4.086 -5.454) 7.214 6.521 ( -0.087 2.562 -0.599) 2.633 6.655 ( -3.585 5.717 5.679) 8.819 7.414 ( 2.247 4.549 -2.530) 5.669 7.451 ( -1.202 -0.194 -0.622) 1.368 8.232 ( 0.959 -2.602 -3.048) 4.121 8.438 ( 3.936 -13.551 7.359) 15.914 ======================= Grid point 20 (15/125) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( -0.079 7.902 5.287) 9.508 0.565 ( -2.189 10.289 2.981) 10.934 0.988 ( 0.221 -0.067 -0.904) 0.933 1.179 ( -0.292 0.918 3.885) 4.002 1.289 ( 3.853 3.842 -0.700) 5.486 1.365 ( 4.268 -3.527 -3.141) 6.366 1.464 ( -7.910 3.864 2.333) 9.108 1.554 ( -1.216 4.216 1.310) 4.580 1.782 ( 10.144 2.282 2.212) 10.630 1.905 ( -4.644 0.592 -2.490) 5.303 2.011 ( 1.260 4.660 3.173) 5.777 2.267 ( 0.378 -0.793 0.946) 1.291 2.588 ( 1.612 -0.249 10.179) 10.309 2.967 ( 0.152 -5.624 8.599) 10.276 3.132 ( -1.786 -1.203 -5.191) 5.620 3.674 ( -3.087 1.095 4.595) 5.643 3.745 ( 1.840 2.057 4.813) 5.548 4.151 ( 0.332 -3.789 -2.856) 4.757 4.420 ( -3.343 -4.101 -3.137) 6.151 4.595 ( 3.248 -3.036 2.213) 4.966 4.750 ( 1.177 -2.590 0.214) 2.853 4.974 ( -0.970 0.627 -0.407) 1.225 5.131 ( 1.625 2.151 -0.565) 2.754 5.175 ( -1.647 1.742 -5.942) 6.407 6.556 ( 0.461 3.382 -0.264) 3.424 6.713 ( -1.263 7.254 7.387) 10.430 7.366 ( -6.117 2.913 -7.215) 9.897 7.449 ( -0.503 -0.384 2.269) 2.356 8.201 ( 1.280 -3.214 -3.682) 5.052 8.422 ( 4.577 -14.395 6.381) 16.398 ======================= Grid point 21 (16/125) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 3.671 5.963 2.409) 7.405 0.670 ( 2.108 7.285 3.692) 8.435 0.990 ( 0.841 -0.730 -0.612) 1.270 1.181 ( -2.614 -0.055 2.187) 3.409 1.295 ( 0.666 -2.135 -1.483) 2.684 1.385 ( -2.615 -1.512 -0.363) 3.043 1.406 ( 1.952 -2.536 -1.182) 3.411 1.649 ( 1.170 10.033 2.503) 10.406 1.806 ( -3.681 -1.307 -2.581) 4.682 1.955 ( 6.636 1.077 -1.357) 6.858 2.103 ( 5.141 2.531 0.039) 5.731 2.287 ( 1.552 -4.624 4.325) 6.519 2.660 ( 3.961 -4.996 4.995) 8.100 2.988 ( -0.336 4.751 7.109) 8.557 3.075 ( -5.955 4.714 0.039) 7.595 3.632 ( -5.452 1.061 2.094) 5.936 3.818 ( -0.833 2.721 8.771) 9.221 4.089 ( -1.256 -3.039 -3.554) 4.842 4.325 ( -0.866 -5.404 -1.059) 5.574 4.593 ( -1.212 -1.128 -2.092) 2.667 4.791 ( 6.386 -4.032 1.199) 7.647 4.954 ( -2.305 0.819 0.586) 2.515 5.106 ( -2.301 -0.170 -0.827) 2.451 5.176 ( 1.180 2.697 -5.458) 6.201 6.591 ( 0.306 4.076 -0.820) 4.169 6.839 ( 1.320 7.176 8.930) 11.532 7.256 ( -4.566 4.081 -9.236) 11.082 7.437 ( -1.086 -3.796 5.837) 7.047 8.163 ( 0.291 -2.819 -3.518) 4.517 8.374 ( 1.488 -12.056 1.898) 12.295 ======================= Grid point 22 (17/125) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 2.212 2.293 1.026) 3.347 0.802 ( 3.310 4.526 3.872) 6.814 0.994 ( 0.901 -0.753 -0.477) 1.267 1.134 ( -2.429 -1.284 1.089) 2.956 1.225 ( -5.067 -4.530 0.425) 6.810 1.374 ( 0.589 0.583 -4.539) 4.614 1.394 ( 1.803 -2.016 1.066) 2.907 1.724 ( -0.615 2.200 0.277) 2.301 1.788 ( 2.709 1.168 0.144) 2.953 2.002 ( 3.075 0.308 -7.352) 7.975 2.181 ( 3.080 -1.660 -3.058) 4.647 2.302 ( 2.580 -5.374 9.019) 10.811 2.689 ( 6.021 -7.697 -1.110) 9.835 3.011 ( -7.886 5.456 -0.794) 9.623 3.125 ( -2.140 12.226 11.560) 16.962 3.561 ( -6.529 3.495 2.463) 7.804 3.874 ( -1.479 1.931 7.930) 8.294 4.016 ( -1.857 -1.695 -4.125) 4.830 4.278 ( 2.222 -6.941 0.312) 7.295 4.535 ( -2.344 -0.383 -2.775) 3.653 4.851 ( 2.865 -0.993 -0.361) 3.054 4.933 ( -1.157 0.567 0.757) 1.494 5.061 ( -0.908 -1.665 -2.819) 3.397 5.198 ( 1.813 1.829 -1.241) 2.858 6.645 ( 2.398 4.242 -1.247) 5.030 6.968 ( -0.001 4.758 8.357) 9.617 7.178 ( -3.174 4.148 -9.286) 10.654 7.437 ( 0.105 -2.541 9.146) 9.493 8.118 ( -0.201 -2.809 -2.511) 3.773 8.271 ( -0.686 -9.593 -2.922) 10.051 ======================= Grid point 23 (18/125) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 1.209 0.595 1.724) 2.188 0.892 ( 0.395 3.343 2.863) 4.419 1.003 ( 2.811 -1.863 -1.805) 3.825 1.087 ( -4.316 -1.283 2.050) 4.948 1.136 ( 0.644 -3.599 0.109) 3.658 1.287 ( -4.237 0.150 -5.739) 7.135 1.446 ( 3.139 -3.028 1.966) 4.784 1.733 ( -0.069 -0.702 0.956) 1.188 1.838 ( 2.924 0.079 -1.257) 3.184 2.023 ( 4.438 0.405 -6.128) 7.577 2.166 ( -0.318 -0.662 -2.508) 2.613 2.353 ( 1.308 -3.733 9.513) 10.303 2.703 ( 6.093 -4.832 -8.440) 11.476 2.900 ( -9.490 1.796 0.516) 9.673 3.238 ( -4.789 7.983 12.404) 15.509 3.537 ( -4.585 6.344 2.938) 8.361 3.868 ( -4.883 1.252 -1.607) 5.291 3.976 ( 0.604 -0.264 0.991) 1.191 4.260 ( 3.943 -7.219 -0.792) 8.264 4.496 ( -0.906 0.727 -0.826) 1.426 4.863 ( -1.982 3.018 -0.085) 3.611 4.938 ( 1.001 -0.228 0.222) 1.050 5.016 ( -0.010 -2.003 -2.936) 3.554 5.248 ( 3.083 -0.275 0.735) 3.181 6.723 ( 2.730 2.574 -0.200) 3.758 7.017 ( -1.573 1.286 3.051) 3.666 7.106 ( -4.380 4.087 -5.748) 8.302 7.512 ( 0.944 1.942 9.898) 10.131 8.070 ( 0.553 -5.146 -1.809) 5.483 8.169 ( 1.003 -5.036 -4.779) 7.015 ======================= Grid point 24 (19/125) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -1.563 0.404 1.804) 2.421 0.910 ( -2.726 -0.690 -1.165) 3.044 0.987 ( -0.170 -1.052 -0.279) 1.101 1.079 ( 3.067 2.667 1.412) 4.303 1.142 ( 1.604 -2.074 0.038) 2.622 1.207 ( -0.966 0.231 -3.202) 3.352 1.482 ( 3.090 -1.691 2.487) 4.312 1.702 ( -2.727 -3.206 2.529) 4.911 1.880 ( 3.130 -0.137 -1.854) 3.641 2.019 ( -0.120 -4.244 -3.316) 5.387 2.156 ( -2.569 4.758 -0.744) 5.458 2.410 ( 2.177 -0.761 7.729) 8.066 2.671 ( 1.466 -1.988 -12.924) 13.158 2.759 ( -7.924 -1.594 2.110) 8.353 3.301 ( -2.331 3.684 11.880) 12.654 3.519 ( -6.222 3.302 1.235) 7.152 3.761 ( -4.580 1.835 -7.654) 9.107 4.016 ( 2.192 0.158 2.736) 3.509 4.267 ( 5.153 -5.081 -2.181) 7.558 4.505 ( 0.728 0.339 1.579) 1.772 4.852 ( -3.442 4.268 0.367) 5.495 4.958 ( 0.889 1.233 -1.089) 1.870 4.997 ( 1.668 -2.367 -0.239) 2.905 5.290 ( 2.418 -1.527 0.419) 2.890 6.746 ( -1.716 -1.676 2.642) 3.569 6.959 ( -6.755 3.486 -5.789) 9.555 7.107 ( 2.844 3.082 0.522) 4.226 7.557 ( -2.852 0.211 2.525) 3.815 8.065 ( 5.413 -3.340 2.051) 6.683 8.155 ( 3.013 -1.374 -2.484) 4.140 ======================= Grid point 25 (20/125) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -5.485 1.149 -0.960) 5.686 0.775 ( -8.115 -3.060 -0.777) 8.707 1.014 ( 1.279 1.287 -0.590) 1.908 1.125 ( -0.218 -0.390 -1.327) 1.400 1.212 ( 4.236 3.314 3.225) 6.271 1.247 ( 6.709 1.849 -1.006) 7.032 1.537 ( 1.869 0.599 -0.169) 1.970 1.627 ( -4.737 -4.697 7.193) 9.810 1.874 ( -1.250 -3.671 -4.596) 6.014 1.961 ( -2.789 2.059 2.645) 4.361 2.134 ( -3.088 1.743 0.787) 3.632 2.444 ( -5.584 2.796 -1.664) 6.463 2.546 ( -6.120 -5.883 5.956) 10.370 2.706 ( 3.271 1.930 -6.455) 7.489 3.381 ( -1.379 0.149 9.773) 9.871 3.417 ( -2.390 1.062 -6.314) 6.834 3.682 ( -2.677 1.117 -4.682) 5.507 4.074 ( 3.321 -0.254 1.228) 3.550 4.305 ( 5.206 -1.989 -2.129) 5.966 4.538 ( 1.771 -0.688 2.513) 3.151 4.838 ( -2.022 1.009 1.167) 2.543 4.969 ( 0.169 2.015 -2.649) 3.333 5.029 ( 1.865 1.200 2.299) 3.195 5.297 ( 0.835 -2.590 -0.835) 2.846 6.684 ( -4.279 -2.642 2.002) 5.413 6.831 ( -9.044 3.870 -3.234) 10.355 7.219 ( 6.721 1.836 -0.369) 6.977 7.473 ( -3.127 -3.135 -5.007) 6.684 8.173 ( 3.663 0.251 2.254) 4.308 8.211 ( 6.517 -0.037 3.252) 7.283 ======================= Grid point 26 (21/125) ======================= q-point: (-0.11 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -9.687 0.617 0.376) 9.714 0.642 ( -8.284 3.869 -0.865) 9.184 1.036 ( 0.934 0.434 -0.683) 1.236 1.117 ( -1.050 0.483 1.170) 1.645 1.293 ( 3.825 -1.254 1.483) 4.290 1.396 ( 5.045 3.731 0.075) 6.275 1.500 ( -5.714 0.079 1.574) 5.927 1.551 ( -5.082 -1.036 -2.685) 5.840 1.773 ( -3.336 -2.647 1.170) 4.416 1.973 ( -3.240 4.369 3.813) 6.642 2.116 ( -4.085 0.300 4.194) 5.862 2.291 ( -4.457 -2.521 -1.287) 5.280 2.507 ( -4.625 3.159 6.625) 8.675 2.736 ( 0.063 0.368 -0.624) 0.727 3.331 ( 2.750 0.317 -8.486) 8.926 3.473 ( 2.802 -2.530 3.489) 5.141 3.627 ( -1.837 -0.465 -0.182) 1.904 4.132 ( 3.939 -0.976 -0.583) 4.100 4.379 ( 5.154 2.001 -0.981) 5.615 4.573 ( 1.784 -1.180 2.208) 3.074 4.808 ( -0.854 -5.102 1.446) 5.372 4.975 ( 0.560 0.899 -1.591) 1.911 5.097 ( -0.252 6.877 1.379) 7.019 5.260 ( 0.123 -3.842 -2.705) 4.700 6.600 ( -4.280 -0.315 -1.003) 4.407 6.712 ( -7.952 2.621 1.238) 8.464 7.333 ( 6.401 -2.618 -0.007) 6.916 7.377 ( -1.009 0.576 -5.939) 6.052 8.220 ( 2.569 -0.444 -0.586) 2.672 8.356 ( 5.481 -0.072 6.467) 8.477 ======================= Grid point 28 (22/125) ======================= q-point: ( 0.11 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -4.136 4.573 3.042) 6.876 0.741 ( -6.063 6.150 5.826) 10.418 1.000 ( 0.431 -1.534 -2.983) 3.382 1.166 ( -0.347 1.266 1.435) 1.945 1.265 ( 1.493 -3.531 -1.228) 4.026 1.336 ( -3.939 1.690 -6.408) 7.709 1.388 ( 4.282 -4.737 0.338) 6.395 1.572 ( -0.689 2.011 4.625) 5.090 1.873 ( -7.794 6.816 3.543) 10.944 2.007 ( -3.061 0.864 0.282) 3.193 2.069 ( -4.136 2.345 4.144) 6.307 2.349 ( -3.199 0.521 -2.437) 4.055 2.548 ( -0.764 -3.913 7.418) 8.422 2.938 ( 0.800 1.431 6.754) 6.951 3.128 ( 2.376 0.446 -4.950) 5.509 3.493 ( 9.728 0.633 1.503) 9.864 3.760 ( -1.304 2.607 6.374) 7.009 4.080 ( 3.053 -3.597 -3.311) 5.764 4.487 ( 0.408 -1.298 -1.842) 2.290 4.532 ( 0.990 -8.387 1.440) 8.568 4.732 ( 1.556 4.698 0.753) 5.006 5.006 ( -1.860 -0.287 -1.738) 2.562 5.028 ( 0.905 -1.958 -0.196) 2.166 5.266 ( -1.414 2.478 -2.897) 4.066 6.554 ( -1.624 3.026 -1.709) 3.836 6.820 ( -3.975 6.985 6.809) 10.534 7.379 ( 1.751 0.671 -4.094) 4.503 7.435 ( 6.564 1.871 4.737) 8.308 8.160 ( -0.142 -5.294 -4.018) 6.648 8.319 ( 0.749 -9.049 1.491) 9.202 ======================= Grid point 29 (23/125) ======================= q-point: ( 0.22 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -3.405 4.848 3.473) 6.867 0.748 ( -5.279 8.390 3.870) 10.641 0.969 ( 0.284 -1.302 -2.527) 2.857 1.202 ( 1.434 1.281 2.406) 3.080 1.256 ( 2.692 -3.090 -2.409) 4.754 1.278 ( -1.351 2.853 -3.326) 4.585 1.456 ( 6.061 -5.446 1.403) 8.268 1.633 ( 3.569 1.043 3.026) 4.794 1.813 ( -8.732 8.105 3.219) 12.341 1.943 ( -3.240 -2.630 -1.327) 4.379 2.084 ( -2.131 3.804 2.936) 5.257 2.281 ( -2.295 -0.316 -1.321) 2.667 2.548 ( 3.179 -8.227 3.069) 9.339 2.978 ( -0.593 4.602 2.743) 5.390 3.200 ( -0.208 5.599 7.741) 9.555 3.654 ( 6.716 -1.933 3.241) 7.704 3.809 ( -0.516 6.131 3.805) 7.234 4.068 ( 2.382 -4.100 -3.576) 5.939 4.405 ( -2.173 -4.865 -3.934) 6.623 4.528 ( 2.230 -5.122 5.290) 7.694 4.749 ( -2.467 0.237 -1.969) 3.166 4.976 ( 1.232 0.820 -1.979) 2.471 5.075 ( 2.898 1.231 0.136) 3.152 5.217 ( -3.148 0.132 -3.380) 4.621 6.574 ( 0.687 3.445 -0.380) 3.533 6.881 ( -3.275 8.707 7.927) 12.222 7.369 ( 0.408 -1.143 -4.648) 4.804 7.534 ( -2.703 4.499 1.659) 5.504 8.070 ( 3.646 -9.834 -3.911) 11.193 8.270 ( 2.210 -9.193 2.150) 9.696 ======================= Grid point 30 (24/125) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.429 3.786 1.265) 4.014 0.780 ( -2.797 8.174 3.307) 9.251 0.964 ( 1.178 -0.675 -0.453) 1.431 1.242 ( -0.611 1.323 3.441) 3.737 1.249 ( -0.077 -2.979 -0.699) 3.061 1.298 ( 4.626 1.024 -4.322) 6.413 1.443 ( -2.841 -4.796 2.483) 6.102 1.721 ( 3.285 2.945 -2.179) 4.921 1.820 ( -2.534 -0.829 -3.159) 4.134 1.852 ( 1.295 0.984 1.645) 2.314 2.099 ( -0.580 3.029 0.507) 3.125 2.240 ( -0.170 -5.249 0.869) 5.323 2.544 ( 4.017 -8.007 2.127) 9.207 3.069 ( 0.647 10.653 0.949) 10.715 3.287 ( -4.376 7.918 12.367) 15.322 3.703 ( -0.370 -1.646 4.948) 5.227 3.905 ( 0.916 5.333 4.224) 6.864 4.037 ( 0.892 -3.099 -3.746) 4.942 4.293 ( -2.740 -5.164 -3.870) 7.011 4.555 ( 2.577 -3.308 1.420) 4.427 4.697 ( 0.319 -2.763 -0.028) 2.782 4.991 ( -0.554 0.972 0.431) 1.199 5.121 ( 0.784 1.267 -4.420) 4.664 5.150 ( -1.022 -0.094 -1.468) 1.792 6.617 ( 0.519 3.155 -0.290) 3.211 6.977 ( -1.527 8.180 10.003) 13.012 7.311 ( -3.003 3.417 -10.048) 11.030 7.480 ( -5.024 -1.576 4.435) 6.884 8.062 ( 5.550 -5.846 -3.518) 8.795 8.227 ( 2.285 -10.902 1.342) 11.220 ======================= Grid point 31 (25/125) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 2.381 1.090 -0.397) 2.649 0.843 ( -0.097 5.275 2.706) 5.930 0.984 ( 0.681 0.767 1.449) 1.775 1.176 ( -3.520 -2.183 0.493) 4.172 1.282 ( -2.412 -1.556 3.366) 4.423 1.334 ( 2.296 -1.096 -4.510) 5.178 1.350 ( -1.597 -2.189 1.605) 3.150 1.733 ( -0.538 -2.225 -3.303) 4.019 1.776 ( 2.045 3.416 -4.506) 6.013 1.905 ( 1.889 0.152 -3.142) 3.669 2.147 ( 0.672 2.737 0.242) 2.828 2.215 ( 5.142 -7.426 4.937) 10.293 2.544 ( 3.060 -6.479 0.519) 7.184 3.143 ( -2.944 7.754 -3.352) 8.945 3.382 ( -4.725 9.904 15.075) 18.646 3.701 ( -3.702 2.890 3.933) 6.126 3.962 ( 0.055 0.415 2.761) 2.792 3.999 ( -1.963 0.126 -0.460) 2.020 4.184 ( -0.184 -7.161 -3.067) 7.792 4.539 ( -0.932 -0.400 -3.512) 3.656 4.736 ( 6.418 -3.323 1.470) 7.375 4.979 ( -2.127 0.254 1.669) 2.716 5.073 ( -2.420 0.079 -2.293) 3.335 5.170 ( 1.991 1.244 -2.710) 3.585 6.646 ( 0.475 2.493 -0.838) 2.672 7.092 ( -0.877 4.151 11.687) 12.433 7.233 ( -4.407 7.939 -11.539) 14.683 7.451 ( 0.648 -2.642 6.749) 7.276 8.066 ( 1.897 -2.347 -3.106) 4.331 8.143 ( 0.895 -11.790 -1.870) 11.971 ======================= Grid point 32 (26/125) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 2.685 -0.261 0.462) 2.737 0.896 ( 1.375 1.361 0.185) 1.943 1.007 ( -1.227 2.201 2.153) 3.314 1.114 ( -1.916 -2.781 0.282) 3.389 1.169 ( -5.990 -1.219 1.818) 6.378 1.302 ( -1.621 -0.062 -5.928) 6.146 1.380 ( 3.014 -3.270 3.027) 5.379 1.716 ( 1.525 -2.172 -0.014) 2.653 1.805 ( 1.234 3.959 -5.696) 7.046 1.922 ( 3.085 -0.593 -1.036) 3.308 2.159 ( 0.406 2.154 -1.585) 2.705 2.316 ( 6.461 -4.797 7.729) 11.158 2.529 ( 3.158 -4.365 -4.432) 6.976 3.080 ( -8.797 3.474 -1.439) 9.567 3.463 ( -5.204 6.048 11.349) 13.872 3.683 ( -4.659 4.419 1.338) 6.559 3.928 ( -3.015 -0.562 -6.917) 7.567 3.991 ( -1.500 0.449 5.532) 5.749 4.129 ( 3.128 -6.238 -0.604) 7.004 4.507 ( -0.634 0.784 -2.255) 2.470 4.824 ( 5.848 -1.304 0.015) 5.992 4.958 ( -1.320 -0.741 1.951) 2.469 5.024 ( -3.007 1.901 -1.787) 3.981 5.200 ( 2.396 -0.235 -0.920) 2.578 6.680 ( 2.446 0.785 -1.182) 2.827 7.133 ( -4.571 -1.482 11.651) 12.603 7.180 ( -3.460 9.125 -10.573) 14.388 7.546 ( 4.003 2.949 7.427) 8.938 7.988 ( -1.374 -9.645 -4.108) 10.573 8.079 ( 2.165 -2.314 -2.755) 4.199 ======================= Grid point 33 (27/125) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 2.078 -0.174 1.749) 2.721 0.895 ( -0.564 -3.221 -1.865) 3.764 1.012 ( -2.686 4.250 -0.660) 5.071 1.068 ( 1.824 -0.071 -0.630) 1.931 1.148 ( -0.627 0.606 3.129) 3.248 1.232 ( -2.913 1.408 -3.641) 4.871 1.414 ( 3.370 -3.166 2.219) 5.129 1.712 ( -0.205 -2.655 1.330) 2.976 1.836 ( 1.879 2.390 -1.631) 3.450 1.964 ( 2.178 -0.895 0.396) 2.388 2.200 ( 1.399 4.518 -2.161) 5.200 2.403 ( 3.132 -3.876 10.274) 11.419 2.518 ( 4.621 -1.380 -11.240) 12.230 2.926 ( -11.125 -0.040 1.464) 11.221 3.474 ( -5.746 4.573 6.561) 9.847 3.638 ( -4.946 -0.790 0.647) 5.050 3.786 ( -4.465 -2.498 -9.278) 10.595 4.010 ( 0.482 -0.369 2.741) 2.807 4.158 ( 3.398 -0.022 0.623) 3.454 4.504 ( 0.331 0.340 -0.157) 0.500 4.887 ( 1.316 0.062 0.264) 1.344 4.937 ( 1.014 -3.585 -0.360) 3.743 5.013 ( -1.764 6.147 0.291) 6.401 5.229 ( 2.624 -1.885 -0.067) 3.231 6.713 ( 2.580 -2.267 -0.584) 3.484 7.089 ( -5.733 0.446 5.856) 8.207 7.158 ( -3.208 7.793 -5.236) 9.922 7.597 ( -3.837 -3.371 -0.915) 5.189 7.944 ( 7.507 -2.302 1.570) 8.008 8.093 ( 2.112 -0.147 -0.712) 2.234 ======================= Grid point 34 (28/125) ======================= q-point: (-0.22 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -1.672 -0.379 -0.498) 1.786 0.819 ( -2.907 -2.168 -1.683) 3.998 1.022 ( -0.594 3.181 -0.235) 3.244 1.117 ( -0.193 0.385 -1.821) 1.872 1.152 ( 4.531 0.125 -2.144) 5.014 1.257 ( 1.198 5.271 5.345) 7.602 1.463 ( 4.556 -1.587 -0.423) 4.843 1.679 ( -2.163 -2.254 2.944) 4.292 1.860 ( -0.605 -0.543 -0.600) 1.010 2.012 ( 1.759 3.959 4.506) 6.251 2.199 ( -3.385 -0.172 -1.165) 3.584 2.490 ( 0.648 -1.607 -1.807) 2.504 2.529 ( 6.441 2.003 0.396) 6.757 2.757 ( -9.557 -1.146 2.610) 9.973 3.434 ( -4.747 -0.914 -6.423) 8.039 3.496 ( -6.555 -0.481 -0.312) 6.580 3.687 ( -1.493 -2.443 -0.750) 2.960 4.032 ( 1.775 -0.982 0.594) 2.114 4.235 ( 3.300 3.174 1.188) 4.730 4.518 ( 1.261 -0.482 0.489) 1.436 4.854 ( -2.047 -3.531 0.891) 4.177 4.947 ( 1.827 -0.212 -1.382) 2.301 5.073 ( 0.586 6.726 0.974) 6.821 5.241 ( 1.489 -2.838 -0.448) 3.236 6.703 ( -0.418 -3.439 0.473) 3.497 7.020 ( -8.874 5.139 0.189) 10.256 7.167 ( 0.784 1.739 0.138) 1.913 7.440 ( -3.054 -5.943 -7.109) 9.756 8.114 ( 6.926 0.566 0.944) 7.013 8.142 ( 4.187 1.853 5.012) 6.789 ======================= Grid point 35 (29/125) ======================= q-point: (-0.11 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -4.733 -0.806 -2.235) 5.295 0.776 ( -3.684 3.312 0.345) 4.966 1.021 ( -0.376 -0.456 -0.419) 0.724 1.123 ( 1.312 1.063 -0.453) 1.748 1.218 ( 3.746 -0.436 -0.050) 3.772 1.359 ( 3.345 -1.082 2.990) 4.615 1.511 ( 0.677 3.262 -3.985) 5.194 1.646 ( -3.311 -0.567 4.360) 5.503 1.822 ( -2.146 2.112 -0.348) 3.031 2.083 ( -4.711 0.025 -0.003) 4.711 2.161 ( 2.262 3.190 6.708) 7.765 2.396 ( -7.877 -2.327 1.467) 8.343 2.652 ( -5.055 2.866 -0.059) 5.812 2.689 ( 6.277 0.745 7.164) 9.554 3.254 ( -2.604 -2.783 -14.130) 14.635 3.433 ( -1.348 -2.923 -2.895) 4.329 3.667 ( -1.366 -0.090 6.507) 6.650 4.057 ( 2.854 -1.520 -1.322) 3.493 4.338 ( 3.747 4.328 1.661) 5.961 4.539 ( 1.950 -0.943 -0.333) 2.191 4.785 ( -1.980 -5.527 1.529) 6.067 4.964 ( 0.718 0.874 -0.673) 1.316 5.156 ( 2.490 3.701 -1.147) 4.606 5.216 ( -1.423 -1.012 -0.426) 1.797 6.653 ( -2.831 -0.895 -0.329) 2.987 6.898 ( -10.214 3.760 0.440) 10.893 7.210 ( 5.027 -4.135 1.754) 6.741 7.353 ( 0.251 1.010 -6.107) 6.195 8.168 ( 2.655 -0.314 -0.691) 2.761 8.298 ( 5.632 0.150 5.160) 7.640 ======================= Grid point 37 (30/125) ======================= q-point: ( 0.11 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -1.001 2.620 2.502) 3.758 0.888 ( 0.189 3.610 2.068) 4.165 0.958 ( -1.649 -1.147 0.240) 2.023 1.154 ( 2.716 -1.983 -0.014) 3.363 1.206 ( -0.447 -3.461 -0.922) 3.610 1.267 ( 1.083 -1.590 -0.612) 2.018 1.440 ( -6.438 0.541 -3.813) 7.502 1.650 ( -3.103 0.980 2.875) 4.342 1.924 ( 0.941 -2.093 -1.320) 2.648 2.094 ( 1.644 6.316 3.741) 7.523 2.214 ( -8.537 -2.961 3.499) 9.689 2.378 ( -2.540 -1.859 -1.071) 3.325 2.554 ( -4.414 -4.092 -2.645) 6.575 2.941 ( 4.919 4.272 -6.492) 9.198 3.103 ( 4.592 3.303 13.679) 14.802 3.408 ( 4.353 3.806 2.305) 6.225 3.811 ( 1.119 0.817 1.586) 2.106 3.993 ( 1.410 -1.773 -1.768) 2.874 4.428 ( 0.483 -6.477 -3.252) 7.263 4.480 ( 0.700 -0.249 1.949) 2.086 4.762 ( 1.069 3.989 1.333) 4.340 4.989 ( -1.393 -3.608 -2.876) 4.820 5.042 ( -0.464 2.094 2.396) 3.216 5.278 ( -0.674 -0.108 -2.438) 2.532 6.608 ( -2.646 3.103 -2.223) 4.644 6.985 ( -2.890 7.172 5.362) 9.410 7.310 ( 8.689 -6.161 8.790) 13.810 7.343 ( 3.502 4.230 -6.567) 8.561 8.114 ( -2.425 -4.024 -2.542) 5.342 8.257 ( -1.465 -5.160 -1.708) 5.630 ======================= Grid point 38 (31/125) ======================= q-point: ( 0.22 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -2.814 3.071 1.584) 4.457 0.918 ( -3.145 0.883 3.012) 4.443 0.927 ( -0.225 2.403 -1.167) 2.681 1.178 ( 1.911 -2.829 -0.271) 3.425 1.190 ( 3.068 -0.644 -0.615) 3.195 1.290 ( 4.424 -1.943 -0.697) 4.882 1.344 ( -3.426 0.121 -0.015) 3.428 1.638 ( -1.130 1.162 1.321) 2.090 1.917 ( 0.016 -2.174 -1.048) 2.414 2.052 ( -9.075 -1.775 2.229) 9.512 2.156 ( -1.521 1.895 1.195) 2.708 2.303 ( -2.941 -1.096 -2.640) 4.101 2.451 ( -0.459 -4.895 0.054) 4.917 3.047 ( 3.282 6.804 -0.820) 7.598 3.299 ( 2.923 5.417 15.466) 16.646 3.555 ( 6.349 3.905 2.130) 7.752 3.847 ( 2.504 0.686 -1.891) 3.212 3.990 ( 0.856 -0.778 -0.686) 1.345 4.344 ( -0.236 -7.189 -2.866) 7.743 4.496 ( 0.779 -1.823 2.882) 3.498 4.800 ( -2.939 2.021 -0.370) 3.586 4.934 ( 1.518 -0.144 -2.741) 3.137 5.076 ( 0.367 1.173 2.813) 3.070 5.229 ( -1.843 -1.496 -3.663) 4.365 6.602 ( -0.747 3.478 -0.826) 3.652 7.055 ( -1.992 8.586 5.291) 10.280 7.314 ( 0.933 -3.691 -0.953) 3.925 7.546 ( 9.737 4.151 2.966) 10.993 7.947 ( -5.858 -9.690 -3.889) 11.972 8.188 ( 0.207 -5.160 -1.719) 5.442 ======================= Grid point 39 (32/125) ======================= q-point: ( 0.33 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -2.630 1.675 -0.429) 3.147 0.906 ( -1.536 0.910 1.722) 2.480 0.946 ( -0.067 3.934 0.880) 4.032 1.197 ( 2.057 -0.485 -0.378) 2.147 1.233 ( 2.738 0.203 -1.612) 3.183 1.303 ( -1.690 0.718 1.734) 2.525 1.371 ( 6.161 -4.247 0.848) 7.531 1.644 ( 1.121 0.837 -2.872) 3.195 1.845 ( -3.939 -5.947 0.624) 7.160 1.931 ( -4.533 1.035 0.732) 4.707 2.131 ( -1.978 0.855 -3.195) 3.854 2.239 ( -2.661 -1.288 1.415) 3.277 2.442 ( 2.296 -3.274 1.828) 4.397 3.151 ( 1.529 6.920 0.060) 7.088 3.486 ( 0.260 8.240 14.778) 16.922 3.685 ( 4.027 0.741 4.274) 5.919 3.878 ( 3.996 -1.133 -5.168) 6.631 4.013 ( 0.942 3.187 0.497) 3.360 4.247 ( -1.236 -6.653 -4.374) 8.058 4.508 ( 0.988 -3.289 4.252) 5.465 4.718 ( -4.917 -0.318 -1.847) 5.262 4.982 ( 2.764 1.893 -1.599) 3.712 5.105 ( 0.693 0.442 1.161) 1.422 5.158 ( -2.219 -1.375 -3.025) 3.996 6.631 ( 0.682 2.417 0.056) 2.512 7.138 ( -1.926 5.841 8.599) 10.572 7.286 ( 1.117 1.195 -7.864) 8.032 7.622 ( -9.217 1.053 1.198) 9.354 7.846 ( 9.763 -7.528 0.135) 12.329 8.130 ( 0.171 -5.950 -1.680) 6.185 ======================= Grid point 40 (33/125) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 0.039 0.187 -0.670) 0.697 0.901 ( -0.901 1.014 0.701) 1.527 1.006 ( 0.740 3.950 2.229) 4.595 1.210 ( -2.599 -1.267 0.653) 2.964 1.238 ( 3.338 -1.829 -1.636) 4.143 1.316 ( 0.342 0.985 0.986) 1.436 1.392 ( -1.327 -2.288 0.943) 2.808 1.663 ( 3.046 1.979 -6.921) 7.817 1.730 ( -1.740 -5.255 1.549) 5.748 1.926 ( -0.885 2.372 0.018) 2.532 2.094 ( 1.713 -2.278 -0.934) 2.999 2.209 ( -2.134 0.987 1.600) 2.844 2.459 ( 2.000 -3.317 1.219) 4.060 3.216 ( -0.218 4.462 -1.106) 4.602 3.614 ( -3.307 6.626 9.898) 12.361 3.771 ( 1.312 1.205 5.767) 6.036 3.901 ( 3.545 0.097 -3.649) 5.089 4.064 ( -0.008 2.461 1.502) 2.883 4.115 ( -2.735 -6.786 -5.498) 9.152 4.518 ( 0.765 -1.472 0.428) 1.713 4.656 ( 0.132 -1.169 -0.042) 1.177 5.013 ( -0.136 0.502 0.406) 0.660 5.102 ( -2.178 0.294 -0.921) 2.383 5.127 ( 1.924 -0.076 -1.538) 2.465 6.657 ( 0.230 1.168 -0.122) 1.196 7.183 ( -1.168 -1.154 7.296) 7.478 7.307 ( 0.302 10.534 -9.048) 13.890 7.477 ( -4.503 -4.342 4.022) 7.437 7.955 ( 6.154 -1.936 0.110) 6.452 8.052 ( -1.404 -5.977 -1.998) 6.457 ======================= Grid point 41 (34/125) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 2.356 -0.369 0.645) 2.471 0.904 ( -0.323 0.887 -0.136) 0.954 1.035 ( -0.253 -1.147 -0.026) 1.175 1.160 ( -2.908 1.647 1.750) 3.772 1.251 ( -0.947 -2.378 -2.316) 3.452 1.297 ( -3.670 0.579 1.045) 3.860 1.343 ( -0.520 -0.281 0.442) 0.738 1.656 ( 1.300 -3.886 1.477) 4.356 1.768 ( 4.632 5.041 -5.288) 8.651 1.915 ( -1.111 1.731 -0.322) 2.081 2.142 ( 4.668 -4.075 2.345) 6.625 2.218 ( 1.538 3.071 -0.094) 3.436 2.456 ( 0.858 -2.878 -0.341) 3.023 3.205 ( -3.849 1.256 -0.971) 4.163 3.645 ( -3.754 3.055 6.047) 7.745 3.766 ( -3.435 -0.563 -2.952) 4.564 3.887 ( -1.557 -4.244 -7.058) 8.381 4.056 ( -1.168 -1.154 3.251) 3.642 4.073 ( 1.003 2.194 3.867) 4.558 4.508 ( -0.371 1.810 -3.734) 4.166 4.707 ( 5.968 -1.564 1.631) 6.382 4.994 ( -2.380 -1.188 1.727) 3.172 5.079 ( -1.658 2.101 0.053) 2.677 5.151 ( 2.292 -0.393 -1.455) 2.744 6.659 ( -0.055 -0.093 -0.603) 0.613 7.201 ( 0.317 2.773 -0.672) 2.871 7.282 ( -5.169 -2.231 3.657) 6.713 7.534 ( 6.321 6.476 1.233) 9.133 7.907 ( -3.834 -8.245 -3.649) 9.798 8.035 ( 1.805 1.683 0.299) 2.486 ======================= Grid point 43 (35/125) ======================= q-point: (-0.33 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 3.407 -0.483 1.751) 3.860 0.890 ( -1.602 -0.444 -0.467) 1.726 1.023 ( 2.274 -1.093 -1.816) 3.109 1.130 ( -6.320 3.901 0.005) 7.427 1.172 ( -2.023 -1.674 0.120) 2.629 1.266 ( -1.680 1.701 -1.195) 2.673 1.357 ( 2.013 -1.091 0.196) 2.298 1.668 ( 2.382 -3.889 2.913) 5.411 1.842 ( 1.220 5.029 -1.844) 5.493 1.956 ( 1.826 3.021 2.823) 4.520 2.180 ( 2.896 2.192 -3.463) 5.018 2.310 ( 6.696 -2.159 1.900) 7.287 2.434 ( 0.160 -1.428 -1.572) 2.129 3.103 ( -8.444 -0.793 0.789) 8.518 3.589 ( -4.002 -1.226 -9.974) 10.817 3.671 ( -3.148 -4.720 0.712) 5.718 3.777 ( -3.898 -2.170 0.152) 4.464 4.020 ( -1.121 -2.122 1.421) 2.790 4.172 ( 1.021 6.592 2.912) 7.279 4.501 ( -0.080 1.103 -2.049) 2.328 4.810 ( 6.260 -0.493 0.502) 6.299 4.940 ( -3.111 -2.374 1.350) 4.139 5.086 ( -0.976 3.718 -0.502) 3.877 5.178 ( 2.137 -0.934 0.817) 2.471 6.655 ( 1.186 -2.060 -0.379) 2.408 7.195 ( -4.278 -6.296 8.508) 11.416 7.234 ( -0.030 8.126 -7.562) 11.101 7.656 ( -8.439 0.024 -2.430) 8.782 7.793 ( 9.580 -1.092 0.349) 9.649 8.083 ( 0.894 2.664 1.713) 3.291 ======================= Grid point 44 (36/125) ======================= q-point: (-0.22 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 0.585 -2.016 -1.715) 2.711 0.862 ( -2.330 0.838 2.337) 3.405 1.050 ( 3.334 -0.769 -4.568) 5.707 1.095 ( -2.743 3.319 -0.601) 4.348 1.129 ( -0.835 1.926 -0.151) 2.105 1.274 ( 1.380 -1.532 2.645) 3.353 1.399 ( 3.645 2.039 -0.614) 4.222 1.682 ( 1.246 -2.274 1.748) 3.127 1.876 ( -1.075 1.850 0.264) 2.156 2.062 ( 2.558 6.790 6.520) 9.755 2.212 ( 0.039 -1.155 -2.627) 2.870 2.381 ( 5.454 1.014 -8.185) 9.888 2.469 ( 4.858 -0.570 5.866) 7.637 2.941 ( -10.659 -1.804 3.607) 11.397 3.409 ( -3.716 -5.527 -16.428) 17.726 3.542 ( -4.307 -5.447 -3.015) 7.570 3.744 ( -3.645 1.347 7.138) 8.127 4.002 ( 0.541 -1.456 -0.656) 1.686 4.264 ( 0.800 6.790 2.288) 7.209 4.498 ( 0.364 -0.167 -0.976) 1.055 4.854 ( -1.218 -4.446 -0.281) 4.618 4.911 ( 2.123 1.693 1.317) 3.018 5.099 ( 0.590 1.384 -2.510) 2.926 5.216 ( 1.101 0.878 2.767) 3.105 6.655 ( 1.872 -3.546 0.734) 4.076 7.132 ( -1.589 -5.067 4.847) 7.190 7.251 ( -3.832 9.766 -7.936) 13.154 7.417 ( -8.856 -6.857 -3.477) 11.728 8.007 ( 9.078 3.414 2.288) 9.965 8.143 ( 1.659 3.124 3.489) 4.968 ======================= Grid point 45 (37/125) ======================= q-point: (-0.11 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -1.443 -1.389 -2.528) 3.225 0.843 ( -2.266 1.669 0.954) 2.972 1.028 ( -0.539 -2.564 -2.449) 3.587 1.100 ( 0.913 2.650 -0.459) 2.840 1.185 ( 1.821 2.750 0.919) 3.424 1.292 ( 2.190 -3.632 0.847) 4.325 1.505 ( 4.258 3.815 0.387) 5.730 1.692 ( 0.049 -0.176 1.250) 1.263 1.870 ( -1.134 2.577 1.197) 3.059 2.115 ( -4.307 -4.595 -3.726) 7.317 2.225 ( 2.516 7.127 7.306) 10.512 2.432 ( 2.565 2.441 -5.230) 6.316 2.603 ( 5.748 -1.099 5.764) 8.215 2.802 ( -6.810 -0.287 7.529) 10.156 3.180 ( -4.440 -5.432 -16.714) 18.127 3.415 ( -2.777 -4.092 -4.126) 6.440 3.751 ( -2.391 1.626 6.516) 7.129 3.998 ( 1.301 -1.319 -1.752) 2.549 4.357 ( 1.359 5.550 2.695) 6.318 4.497 ( 0.942 -0.880 -1.568) 2.030 4.780 ( -1.948 -4.348 0.385) 4.780 4.966 ( 0.933 2.373 1.077) 2.768 5.097 ( 1.618 -2.163 -3.169) 4.164 5.257 ( -0.063 2.507 2.029) 3.226 6.657 ( 0.938 -2.327 1.345) 2.846 7.104 ( -3.890 -3.985 -5.317) 7.700 7.119 ( -5.357 2.271 2.141) 6.200 7.325 ( 0.438 0.828 -2.180) 2.373 8.125 ( 2.610 1.066 0.267) 2.832 8.252 ( 4.179 2.150 3.687) 5.974 ======================= Grid point 93 (38/125) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( -0.000 0.000 12.885) 12.885 0.243 ( -0.000 0.000 12.885) 12.885 0.606 ( -0.000 0.000 31.073) 31.073 1.039 ( 0.000 -0.000 -0.171) 0.171 1.196 ( -0.000 0.000 0.101) 0.101 1.461 ( 0.000 -0.000 -5.606) 5.606 1.461 ( 0.000 -0.000 -5.606) 5.606 1.622 ( -0.000 0.000 0.462) 0.462 1.622 ( -0.000 0.000 0.462) 0.462 1.815 ( -0.000 0.000 4.033) 4.033 1.815 ( -0.000 0.000 4.033) 4.033 2.395 ( -0.000 0.000 3.899) 3.899 2.395 ( -0.000 0.000 3.899) 3.899 3.391 ( -0.000 0.000 1.251) 1.251 3.458 ( 0.000 -0.000 -3.532) 3.532 3.458 ( 0.000 -0.000 -3.532) 3.532 4.029 ( 0.000 -0.000 -1.363) 1.363 4.260 ( 0.000 -0.000 -1.607) 1.607 4.585 ( 0.000 -0.000 -2.574) 2.574 4.585 ( 0.000 -0.000 -2.574) 2.574 4.781 ( -0.000 0.000 3.448) 3.448 4.781 ( -0.000 0.000 3.448) 3.448 5.001 ( 0.000 -0.000 -1.531) 1.531 5.116 ( -0.000 0.000 0.379) 0.379 6.510 ( -0.000 0.000 2.526) 2.526 6.510 ( -0.000 0.000 2.526) 2.526 7.324 ( 0.000 -0.000 -2.547) 2.547 7.324 ( 0.000 -0.000 -2.547) 2.547 8.269 ( 0.000 -0.000 -2.055) 2.055 9.023 ( -0.000 0.000 1.081) 1.081 ======================= Grid point 94 (39/125) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 8.212 2.222 8.625) 12.115 0.455 ( 7.959 4.373 10.103) 13.585 0.918 ( 8.333 5.827 12.282) 15.945 1.060 ( 1.413 1.919 5.802) 6.272 1.199 ( 0.594 0.379 0.007) 0.705 1.387 ( 0.352 -0.633 -5.937) 5.981 1.470 ( 0.184 0.351 -5.214) 5.229 1.560 ( -1.542 -2.259 3.328) 4.308 1.689 ( -1.367 4.607 2.353) 5.351 1.868 ( 6.440 1.078 1.542) 6.710 1.917 ( 3.708 3.334 2.228) 5.462 2.349 ( -1.485 -0.523 1.852) 2.430 2.524 ( 4.181 2.361 7.941) 9.280 3.164 ( -16.218 -8.617 14.248) 23.244 3.302 ( -6.253 -2.992 -7.679) 10.345 3.533 ( 2.804 0.173 -2.257) 3.603 3.804 ( -7.776 -3.907 7.069) 11.212 4.210 ( -2.575 -1.418 -2.807) 4.065 4.547 ( -0.320 -4.682 -0.556) 4.726 4.618 ( 2.294 -1.492 -1.790) 3.270 4.775 ( -6.269 8.070 2.449) 10.508 4.939 ( 5.127 -1.427 -2.360) 5.822 5.063 ( 7.686 1.609 -3.809) 8.728 5.109 ( -1.514 1.107 -1.898) 2.668 6.500 ( -0.321 -0.122 1.285) 1.330 6.605 ( 4.707 2.258 5.287) 7.430 7.279 ( 2.160 -4.233 -5.466) 7.243 7.422 ( 4.242 4.537 -2.789) 6.808 8.245 ( -1.045 -0.383 -2.715) 2.934 8.778 ( -16.660 -7.154 9.649) 20.539 ======================= Grid point 95 (40/125) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 6.319 2.975 6.704) 9.681 0.672 ( 7.838 1.887 7.518) 11.023 0.997 ( 0.472 0.658 -2.710) 2.828 1.151 ( 0.374 1.003 1.180) 1.593 1.244 ( 2.587 3.324 -2.514) 4.906 1.353 ( -3.378 1.958 -4.267) 5.783 1.474 ( -4.270 -2.978 1.188) 5.340 1.543 ( 5.001 0.385 6.524) 8.229 1.790 ( 6.159 4.482 4.008) 8.607 1.965 ( 2.704 0.075 -0.286) 2.720 2.056 ( 6.367 6.715 3.043) 9.741 2.358 ( 0.004 1.482 1.603) 2.183 2.655 ( 1.257 2.828 9.497) 9.988 2.985 ( -6.466 -3.817 4.883) 8.956 3.124 ( -4.797 -5.865 -2.909) 8.116 3.495 ( -3.674 -2.911 -0.543) 4.719 3.785 ( -0.064 0.494 6.935) 6.953 4.119 ( -3.954 -1.841 -3.582) 5.643 4.498 ( -0.669 -3.343 0.713) 3.483 4.593 ( -1.316 -3.501 -2.170) 4.324 4.764 ( -4.625 5.551 2.972) 7.812 4.969 ( 2.637 -1.199 -1.340) 3.192 5.068 ( -2.016 2.730 -6.117) 6.995 5.166 ( 5.839 -1.031 -0.215) 5.933 6.515 ( 1.132 1.125 0.110) 1.599 6.757 ( 5.955 2.429 6.736) 9.313 7.242 ( 3.106 -4.690 -6.917) 8.916 7.478 ( -0.018 0.087 2.812) 2.814 8.197 ( -1.920 -0.257 -3.193) 3.734 8.537 ( -12.652 -2.738 4.278) 13.633 ======================= Grid point 96 (41/125) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 2.339 1.527 6.327) 6.916 0.829 ( 4.932 -0.362 4.553) 6.723 0.987 ( -0.445 1.499 -1.072) 1.895 1.154 ( 0.356 -1.052 -1.035) 1.518 1.247 ( -2.702 -0.999 -1.451) 3.226 1.300 ( -2.864 1.409 -5.747) 6.574 1.406 ( 1.421 2.658 -0.449) 3.048 1.668 ( 2.519 2.898 4.394) 5.835 1.929 ( 2.897 0.138 -0.245) 2.910 1.995 ( 3.536 -3.045 3.201) 5.659 2.245 ( 5.823 6.143 0.768) 8.499 2.376 ( -0.463 1.278 0.304) 1.393 2.694 ( -5.933 5.571 0.137) 8.140 2.889 ( -2.552 -1.832 -0.951) 3.282 3.070 ( 3.035 -7.603 10.445) 13.271 3.412 ( -3.426 -1.580 2.862) 4.735 3.829 ( -0.666 0.155 4.290) 4.344 4.018 ( -3.264 -1.193 -3.062) 4.632 4.473 ( -1.063 0.094 -0.695) 1.274 4.505 ( -2.321 -4.239 -0.643) 4.876 4.757 ( -2.469 1.963 1.252) 3.393 4.996 ( 2.642 -2.180 0.589) 3.476 5.030 ( -1.394 3.251 -5.236) 6.319 5.237 ( 3.604 -0.113 -0.317) 3.620 6.562 ( 2.440 2.715 -0.495) 3.683 6.910 ( 5.400 1.563 5.269) 7.705 7.200 ( 2.306 -5.636 -6.367) 8.810 7.467 ( -4.247 -1.455 8.631) 9.729 8.149 ( -1.464 0.445 -2.741) 3.139 8.358 ( -7.713 -0.525 -2.490) 8.122 ======================= Grid point 97 (42/125) ======================= q-point: ( 0.56 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -0.892 -0.045 6.045) 6.111 0.860 ( -0.572 -0.786 0.174) 0.987 1.021 ( 0.475 0.569 3.501) 3.578 1.125 ( -0.392 -1.268 -0.351) 1.373 1.217 ( -0.283 0.247 -1.444) 1.492 1.225 ( -0.054 -0.178 -4.600) 4.604 1.500 ( 4.293 2.918 -1.385) 5.373 1.729 ( -0.881 2.320 2.217) 3.328 1.907 ( -1.918 1.130 -4.158) 4.717 2.044 ( 2.907 -5.487 5.050) 8.004 2.312 ( -0.549 0.244 -4.174) 4.217 2.362 ( -0.379 -0.720 -4.480) 4.553 2.615 ( -1.520 3.556 -11.835) 12.451 2.872 ( -6.496 2.937 11.831) 13.814 3.152 ( 5.295 -6.091 13.353) 15.603 3.402 ( -0.056 -1.145 6.044) 6.152 3.776 ( -5.306 -0.540 -4.119) 6.739 3.988 ( 0.830 0.228 1.187) 1.466 4.413 ( -2.394 0.578 -3.653) 4.406 4.496 ( 1.295 -0.978 2.955) 3.371 4.731 ( -1.371 -0.623 -1.523) 2.142 4.992 ( -0.598 0.515 -2.374) 2.501 5.051 ( 3.160 -0.739 1.321) 3.504 5.277 ( 0.798 1.372 -0.551) 1.680 6.631 ( 1.977 3.368 0.150) 3.908 7.018 ( 4.607 0.779 -0.903) 4.759 7.115 ( -2.169 -8.142 -0.946) 8.479 7.444 ( -4.970 1.477 10.348) 11.575 8.132 ( 0.308 0.793 -1.396) 1.635 8.252 ( -1.456 0.475 -6.690) 6.863 ======================= Grid point 98 (43/125) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -3.512 -1.821 4.231) 5.792 0.844 ( -2.752 0.919 1.003) 3.070 1.006 ( -0.791 -2.310 1.001) 2.639 1.145 ( 0.044 0.702 0.607) 0.929 1.190 ( 2.441 -0.055 -3.215) 4.037 1.275 ( 5.122 0.088 -0.619) 5.160 1.536 ( 0.821 -2.320 -1.445) 2.853 1.709 ( -5.593 2.271 2.382) 6.489 1.873 ( -2.027 2.997 -3.457) 5.004 2.056 ( 1.295 -4.090 3.452) 5.507 2.209 ( -4.377 -3.887 -7.583) 9.580 2.291 ( -2.390 -0.950 -5.618) 6.178 2.610 ( 4.669 4.070 -12.393) 13.855 2.817 ( -9.334 -2.403 11.469) 14.981 3.282 ( 3.258 -0.721 13.859) 14.255 3.433 ( -0.053 -3.562 9.215) 9.880 3.648 ( -3.737 0.544 -8.552) 9.349 4.036 ( 2.539 1.371 1.475) 3.241 4.389 ( -0.001 2.474 -2.678) 3.646 4.540 ( 1.408 1.692 2.351) 3.221 4.686 ( 0.002 -2.937 -3.007) 4.203 4.978 ( -0.351 0.268 -0.797) 0.911 5.113 ( 4.538 -1.942 1.786) 5.249 5.280 ( -2.371 2.704 -0.728) 3.669 6.669 ( -1.349 1.668 1.524) 2.632 6.937 ( -5.712 -7.748 -3.083) 10.108 7.125 ( 5.481 1.238 1.653) 5.857 7.453 ( -3.737 2.600 7.751) 8.989 8.154 ( 1.966 0.965 -0.526) 2.252 8.237 ( 3.345 1.332 -7.137) 7.994 ======================= Grid point 99 (44/125) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -7.041 -4.035 1.181) 8.201 0.744 ( -8.600 -3.965 1.391) 9.572 1.012 ( 2.177 -0.178 -1.711) 2.774 1.132 ( -0.950 -0.050 -0.338) 1.010 1.252 ( 4.500 1.396 -0.665) 4.759 1.368 ( 5.826 0.273 -0.117) 5.834 1.489 ( -2.227 -1.997 -3.055) 4.275 1.647 ( -6.153 -0.220 8.295) 10.330 1.801 ( -7.456 0.152 -3.335) 8.169 2.041 ( -3.502 -0.011 1.170) 3.693 2.055 ( -0.629 -6.311 -7.107) 9.526 2.238 ( -0.091 0.732 -2.266) 2.383 2.581 ( -6.162 -0.938 -5.473) 8.295 2.748 ( -0.473 -1.959 6.090) 6.415 3.339 ( -0.814 0.132 -2.216) 2.365 3.479 ( 1.408 -0.954 12.762) 12.875 3.604 ( 1.324 -0.157 -1.126) 1.745 4.108 ( 3.293 2.090 0.547) 3.939 4.421 ( 1.948 3.147 -1.504) 3.995 4.576 ( -2.273 5.356 -2.033) 6.164 4.672 ( 5.175 -5.010 0.328) 7.210 4.976 ( 0.413 -0.211 -0.133) 0.483 5.169 ( 3.202 -4.037 1.244) 5.300 5.249 ( -3.793 4.629 -0.887) 6.050 6.639 ( -4.014 -0.081 1.862) 4.426 6.752 ( -6.284 -6.886 -0.707) 9.349 7.260 ( 7.016 2.522 1.668) 7.639 7.453 ( -2.813 0.950 4.022) 4.999 8.202 ( 2.541 1.452 -0.514) 2.971 8.283 ( 4.596 2.446 -5.795) 7.790 ======================= Grid point 100 (45/125) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -10.712 -5.003 -0.964) 11.862 0.533 ( -10.235 -7.933 0.936) 12.983 1.007 ( -2.067 -2.096 -1.804) 3.453 1.099 ( -4.547 -1.794 3.366) 5.934 1.271 ( -6.396 -2.657 0.873) 6.981 1.412 ( 0.562 3.361 -1.709) 3.812 1.473 ( 6.006 -1.340 -0.821) 6.208 1.562 ( -2.759 -5.375 -0.401) 6.056 1.718 ( -4.442 6.811 4.256) 9.178 1.959 ( -1.136 -6.022 -3.122) 6.877 1.964 ( -6.692 0.233 0.093) 6.697 2.272 ( 3.160 0.388 0.194) 3.190 2.436 ( -6.028 -0.681 2.327) 6.497 2.753 ( -1.860 -3.070 8.815) 9.518 3.335 ( 4.722 3.609 -12.367) 13.721 3.556 ( -0.556 -0.465 9.063) 9.092 3.641 ( 2.070 -0.960 4.802) 5.317 4.183 ( 3.313 2.060 -0.565) 3.942 4.481 ( 4.385 0.005 -2.017) 4.826 4.575 ( -1.941 6.217 -1.278) 6.637 4.736 ( 4.410 -1.764 1.350) 4.938 4.983 ( 0.927 -0.497 -0.531) 1.178 5.125 ( -3.920 -2.022 0.756) 4.475 5.262 ( 0.889 1.725 -2.060) 2.830 6.572 ( -4.294 -0.486 -0.362) 4.336 6.610 ( -4.312 -5.097 2.678) 7.193 7.383 ( 2.504 -1.252 2.755) 3.928 7.448 ( 1.828 0.960 -0.139) 2.069 8.248 ( 1.867 1.156 -0.929) 2.385 8.362 ( 4.079 4.844 -1.219) 6.449 ======================= Grid point 103 (46/125) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( -2.750 5.409 9.810) 11.535 0.480 ( 0.855 3.691 11.821) 12.413 0.965 ( 0.213 2.441 2.200) 3.293 1.164 ( 2.916 8.032 14.379) 16.727 1.197 ( -0.008 0.399 -0.172) 0.434 1.362 ( -4.810 1.889 -2.736) 5.848 1.397 ( 2.413 -1.715 -5.677) 6.403 1.609 ( -1.477 -2.311 3.075) 4.120 1.712 ( 5.525 4.820 1.926) 7.581 1.863 ( -3.215 2.447 0.245) 4.048 1.929 ( 1.166 5.190 2.772) 5.998 2.335 ( 0.655 -5.335 3.655) 6.500 2.586 ( -0.297 6.299 7.896) 10.105 3.194 ( 1.842 -12.534 -9.293) 15.712 3.269 ( -1.271 -11.619 10.475) 15.696 3.574 ( -0.882 8.689 -0.705) 8.762 3.835 ( 0.703 -8.716 3.994) 9.613 4.195 ( 0.063 -2.738 -3.228) 4.233 4.491 ( -1.945 -4.272 -0.679) 4.743 4.639 ( -2.511 0.740 0.409) 2.649 4.788 ( 7.071 -1.376 0.976) 7.269 4.939 ( -2.402 3.713 -1.478) 4.663 5.030 ( -1.186 7.439 -6.517) 9.960 5.116 ( 0.309 -0.275 0.955) 1.041 6.524 ( 0.117 0.263 2.113) 2.132 6.635 ( -0.441 5.514 6.291) 8.377 7.271 ( -5.741 1.640 -7.256) 9.397 7.385 ( 3.273 5.828 -2.614) 7.177 8.225 ( 0.234 -1.537 -3.093) 3.462 8.815 ( 1.733 -18.948 7.709) 20.530 ======================= Grid point 104 (47/125) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 4.952 5.103 8.451) 11.044 0.625 ( 4.858 1.682 9.001) 10.366 0.982 ( 0.469 0.654 -1.245) 1.483 1.193 ( -1.677 -0.072 1.462) 2.226 1.263 ( -3.261 3.067 -3.959) 5.976 1.338 ( 3.522 1.496 -3.076) 4.910 1.480 ( 2.589 1.126 5.390) 6.084 1.561 ( -1.619 0.041 4.992) 5.248 1.800 ( -1.125 1.918 -0.108) 2.226 1.917 ( 5.352 2.340 1.049) 5.935 2.030 ( 4.595 5.391 0.850) 7.135 2.362 ( 2.563 -1.281 5.125) 5.871 2.701 ( 2.196 4.075 7.510) 8.822 3.012 ( -2.984 -8.013 -10.561) 13.589 3.171 ( -6.356 -7.832 13.172) 16.591 3.586 ( -5.787 4.483 0.417) 7.333 3.823 ( 0.988 -0.025 4.425) 4.534 4.125 ( -2.239 -2.982 -3.923) 5.413 4.443 ( 1.027 -6.334 1.993) 6.719 4.601 ( -2.397 -0.489 -1.416) 2.827 4.856 ( 3.074 -2.191 -0.211) 3.781 4.921 ( -2.116 2.847 -0.302) 3.560 5.046 ( 0.742 3.755 -8.121) 8.978 5.126 ( 0.707 0.561 1.721) 1.944 6.535 ( -0.718 1.757 1.590) 2.476 6.763 ( 3.144 5.912 7.853) 10.320 7.163 ( -2.207 -0.024 -7.720) 8.030 7.471 ( 2.737 2.558 0.024) 3.746 8.186 ( -0.427 -1.823 -3.437) 3.914 8.650 ( -6.020 -14.024 4.967) 16.049 ======================= Grid point 105 (48/125) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 3.582 2.084 6.716) 7.891 0.772 ( 5.850 1.029 5.950) 8.407 0.985 ( 0.241 0.731 -1.373) 1.574 1.151 ( -1.972 -0.234 -0.736) 2.118 1.266 ( -0.693 1.416 -1.234) 2.002 1.321 ( -1.895 0.846 -5.242) 5.638 1.423 ( -2.539 -2.613 0.522) 3.680 1.673 ( 2.523 3.576 3.552) 5.636 1.833 ( 5.022 -2.948 1.756) 6.083 1.971 ( 1.230 0.329 -0.899) 1.558 2.174 ( 6.091 1.663 -1.469) 6.482 2.409 ( 0.066 -0.746 5.001) 5.056 2.746 ( -1.460 -1.648 -10.594) 10.820 2.941 ( 2.302 4.071 7.752) 9.054 3.103 ( -6.031 -2.903 14.887) 16.322 3.513 ( -6.463 2.602 1.012) 7.040 3.878 ( -0.332 1.824 5.043) 5.373 4.031 ( -2.695 -2.300 -3.953) 5.309 4.423 ( 2.415 -7.062 2.744) 7.953 4.524 ( -3.785 -0.749 -3.534) 5.232 4.846 ( -3.160 1.606 -0.374) 3.564 4.933 ( 1.902 -0.805 -0.206) 2.076 5.027 ( 0.091 2.214 -6.851) 7.201 5.180 ( 3.436 0.296 1.924) 3.949 6.567 ( 0.999 3.356 0.951) 3.628 6.913 ( 2.214 5.046 6.466) 8.496 7.102 ( 0.616 -0.942 -6.449) 6.546 7.525 ( 0.925 -0.515 5.392) 5.495 8.141 ( -0.444 -1.498 -3.137) 3.504 8.435 ( -7.631 -9.279 -1.176) 12.071 ======================= Grid point 106 (49/125) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 1.609 -0.643 5.535) 5.800 0.876 ( 0.261 0.998 4.144) 4.270 1.002 ( 3.286 0.066 -1.470) 3.600 1.122 ( -1.762 -0.838 0.293) 1.973 1.200 ( -2.153 -2.658 0.073) 3.421 1.247 ( -3.673 0.323 -5.534) 6.650 1.453 ( 3.432 2.103 -0.529) 4.059 1.742 ( 2.242 1.284 1.047) 2.787 1.856 ( 2.421 -3.776 -4.755) 6.537 2.007 ( 2.527 -0.884 4.175) 4.960 2.205 ( 2.170 -4.427 -4.212) 6.485 2.424 ( -1.761 0.867 4.205) 4.641 2.608 ( -4.073 2.915 -16.485) 17.229 3.038 ( -0.263 -8.742 11.033) 14.078 3.163 ( -1.166 9.803 17.371) 19.980 3.464 ( -3.336 2.553 2.637) 4.960 3.850 ( -5.955 -0.384 -1.919) 6.269 3.987 ( 0.396 -0.038 1.145) 1.212 4.388 ( 0.511 -6.286 -2.592) 6.818 4.477 ( 0.501 0.238 0.717) 0.907 4.795 ( -4.739 3.078 -1.485) 5.842 4.952 ( 2.211 -1.403 -1.414) 2.976 5.021 ( 0.954 0.228 -1.754) 2.010 5.250 ( 3.279 0.514 0.706) 3.394 6.644 ( 2.517 4.925 1.167) 5.653 6.968 ( -0.029 1.090 -4.501) 4.631 7.093 ( -0.215 -0.759 3.797) 3.878 7.569 ( -0.892 -0.456 10.213) 10.262 8.112 ( 0.533 -1.116 -2.074) 2.415 8.232 ( -4.260 -5.450 -7.768) 10.402 ======================= Grid point 107 (50/125) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -2.604 -1.480 5.839) 6.562 0.874 ( -0.257 2.023 0.182) 2.048 1.047 ( -4.890 -3.120 -0.752) 5.849 1.070 ( 5.511 -1.009 -0.427) 5.619 1.165 ( -1.582 -0.820 -3.238) 3.695 1.206 ( 2.933 -0.880 0.732) 3.149 1.494 ( 1.428 -0.411 -1.204) 1.913 1.789 ( -0.045 -0.644 4.758) 4.802 1.843 ( 3.542 0.647 -7.432) 8.258 2.060 ( 0.336 0.583 4.586) 4.636 2.132 ( -1.539 -6.363 -4.169) 7.762 2.402 ( -5.971 4.537 -2.090) 7.785 2.503 ( 1.438 3.336 -14.089) 14.550 2.971 ( -5.852 -8.976 11.678) 15.849 3.338 ( 1.499 2.990 15.965) 16.312 3.477 ( -1.713 1.964 5.134) 5.758 3.697 ( -7.343 -0.350 -6.887) 10.073 4.021 ( 1.678 0.871 1.740) 2.570 4.338 ( 2.382 -3.550 -4.496) 6.204 4.517 ( 2.623 -0.689 2.808) 3.904 4.740 ( -5.139 5.068 -2.044) 7.502 4.960 ( 1.246 -1.057 -1.454) 2.187 5.041 ( 2.720 -1.768 0.778) 3.336 5.298 ( 1.550 0.736 -0.453) 1.774 6.733 ( 0.121 4.878 2.710) 5.581 6.905 ( -1.769 -3.012 -7.009) 7.832 7.107 ( -0.283 -0.261 6.245) 6.257 7.587 ( -4.349 -0.175 7.790) 8.923 8.106 ( 2.852 -1.599 -3.259) 4.616 8.145 ( 2.490 -0.010 -6.244) 6.722 ======================= Grid point 108 (51/125) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -6.480 -1.915 1.723) 6.973 0.848 ( -7.634 -4.121 -0.097) 8.675 0.968 ( 2.000 1.390 -2.447) 3.453 1.136 ( 0.249 -1.101 0.076) 1.131 1.165 ( 5.721 1.560 1.050) 6.022 1.266 ( 5.324 -1.886 0.659) 5.687 1.501 ( -0.520 1.696 -1.680) 2.444 1.771 ( -3.705 -4.359 7.286) 9.263 1.872 ( 1.411 2.498 -4.363) 5.222 1.991 ( -5.653 -4.740 -3.165) 8.028 2.089 ( -0.576 1.988 2.588) 3.314 2.311 ( -6.043 5.903 -6.994) 10.967 2.546 ( 4.922 3.776 -7.011) 9.362 2.834 ( -7.806 -9.316 12.229) 17.242 3.383 ( -6.630 -1.089 -2.513) 7.174 3.498 ( 3.044 -4.334 12.961) 14.002 3.612 ( -1.502 4.147 -1.089) 4.543 4.074 ( 2.787 0.978 0.477) 2.992 4.339 ( 4.267 -2.718 -4.349) 6.671 4.576 ( 3.557 -1.828 2.497) 4.714 4.710 ( -4.686 8.929 -0.928) 10.127 4.958 ( 0.716 -1.155 -0.780) 1.567 5.079 ( 3.591 -3.032 1.041) 4.814 5.306 ( -0.620 0.827 -1.880) 2.145 6.743 ( -5.387 3.446 0.229) 6.399 6.780 ( -4.551 -5.875 0.535) 7.450 7.190 ( 5.388 1.842 3.872) 6.886 7.515 ( -4.412 -2.950 -0.828) 5.372 8.162 ( 3.318 1.466 -0.729) 3.700 8.193 ( 6.031 2.266 -2.703) 6.987 ======================= Grid point 109 (52/125) ======================= q-point: (-0.11 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -9.747 -1.074 0.182) 9.808 0.645 ( -9.970 -4.353 -0.303) 10.883 1.004 ( 0.826 1.601 -1.234) 2.183 1.135 ( -0.139 -0.956 2.112) 2.322 1.301 ( 4.935 3.856 1.702) 6.491 1.346 ( 5.776 -2.343 0.149) 6.235 1.473 ( -3.200 2.376 -2.521) 4.716 1.624 ( -11.071 -6.060 1.257) 12.684 1.866 ( 1.857 -5.835 -3.804) 7.209 1.907 ( -5.317 6.477 6.260) 10.460 2.095 ( -4.721 3.129 1.107) 5.771 2.260 ( -0.818 2.448 -1.798) 3.145 2.553 ( -4.997 0.181 4.872) 6.981 2.776 ( 0.934 -3.704 8.406) 9.233 3.245 ( -1.136 0.251 -11.176) 11.236 3.589 ( 4.383 -4.368 6.863) 9.240 3.631 ( -1.863 0.906 6.267) 6.600 4.133 ( 3.551 0.520 -1.040) 3.737 4.368 ( 4.725 -1.650 -3.333) 6.013 4.611 ( 1.715 -1.346 0.389) 2.215 4.761 ( -0.978 9.735 1.827) 9.953 4.954 ( 0.848 -1.484 -0.745) 1.864 5.098 ( 1.492 -3.779 0.958) 4.174 5.276 ( -1.343 0.412 -3.939) 4.182 6.625 ( -5.278 -2.350 -2.801) 6.420 6.699 ( -6.131 -0.503 5.978) 8.578 7.331 ( 5.519 1.115 3.444) 6.601 7.404 ( -1.124 -4.514 -5.294) 7.048 8.212 ( 2.650 0.724 -1.555) 3.156 8.335 ( 6.139 5.391 2.165) 8.452 ======================= Grid point 112 (53/125) ======================= q-point: ( 0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( -3.250 4.791 7.453) 9.437 0.649 ( -8.148 3.904 9.232) 12.917 0.970 ( -0.009 -0.380 -2.118) 2.151 1.172 ( 2.900 2.026 -0.132) 3.540 1.212 ( -1.045 1.300 -0.033) 1.669 1.303 ( 1.949 -3.136 -3.880) 5.356 1.548 ( 3.507 -0.019 3.033) 4.637 1.607 ( -1.808 3.627 7.279) 8.332 1.714 ( -5.430 3.202 3.638) 7.278 1.944 ( -3.515 1.400 -0.786) 3.864 2.016 ( -3.029 5.471 2.869) 6.880 2.316 ( -1.274 -3.553 2.486) 4.520 2.678 ( 0.365 -0.820 5.098) 5.177 2.998 ( 2.415 -6.378 -4.015) 7.914 3.232 ( 3.240 -3.753 11.673) 12.683 3.610 ( 6.597 6.781 -2.315) 9.740 3.793 ( -1.543 -2.274 4.283) 5.089 4.119 ( 2.563 -3.519 -3.915) 5.855 4.473 ( -1.449 -4.744 -1.960) 5.334 4.676 ( 3.473 -5.353 3.537) 7.296 4.703 ( -1.332 2.800 0.101) 3.102 4.950 ( -0.228 0.231 -2.963) 2.981 5.044 ( 1.074 2.326 -3.697) 4.498 5.161 ( -2.839 3.128 -1.018) 4.345 6.528 ( 1.023 1.336 1.506) 2.259 6.779 ( -3.567 6.822 7.378) 10.663 7.291 ( 0.870 4.380 -8.517) 9.617 7.444 ( -4.587 4.338 -1.489) 6.487 8.169 ( 1.096 -3.485 -3.338) 4.949 8.583 ( 8.135 -17.896 7.059) 20.887 ======================= Grid point 113 (54/125) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 0.668 1.582 8.308) 8.483 0.657 ( -2.940 6.475 9.239) 11.659 0.966 ( 1.066 -0.237 -1.566) 1.909 1.216 ( 0.125 2.173 -0.407) 2.214 1.245 ( 3.239 0.856 -1.866) 3.835 1.287 ( 1.255 -1.525 -4.812) 5.201 1.560 ( -3.829 -4.484 4.508) 7.422 1.627 ( -2.248 7.441 7.223) 10.611 1.793 ( 4.919 0.252 -1.676) 5.203 1.880 ( -1.862 -0.275 0.405) 1.925 2.044 ( -0.682 3.935 0.646) 4.045 2.326 ( 2.920 -2.198 4.698) 5.952 2.687 ( 2.978 -5.812 -2.064) 6.849 2.964 ( -1.433 1.077 2.741) 3.275 3.282 ( -2.896 -0.643 12.269) 12.623 3.732 ( -5.080 4.975 0.924) 7.170 3.792 ( 6.087 2.396 0.723) 6.582 4.082 ( 0.360 -4.006 -4.526) 6.055 4.390 ( -0.913 -6.227 -0.017) 6.293 4.632 ( -3.230 -2.722 1.592) 4.514 4.751 ( 4.724 -2.859 0.068) 5.522 4.957 ( 0.740 1.852 -2.095) 2.893 5.049 ( -1.119 3.666 -5.212) 6.470 5.140 ( -0.976 0.594 0.164) 1.154 6.569 ( 0.313 1.891 1.817) 2.641 6.867 ( -0.627 8.699 8.805) 12.393 7.197 ( -5.933 1.888 -10.026) 11.802 7.464 ( 0.938 4.721 -0.917) 4.900 8.133 ( 1.200 -3.824 -3.342) 5.219 8.541 ( 2.978 -18.685 5.622) 19.739 ======================= Grid point 114 (55/125) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 2.072 -0.652 6.968) 7.298 0.767 ( 1.845 5.124 6.157) 8.220 0.978 ( 0.999 0.337 -0.288) 1.093 1.196 ( -3.467 -0.021 -0.620) 3.522 1.277 ( 1.529 2.997 -0.171) 3.369 1.296 ( 1.840 0.651 -5.169) 5.525 1.454 ( -5.372 -5.799 2.665) 8.343 1.714 ( -0.256 4.290 2.795) 5.127 1.750 ( 1.186 -3.859 -3.327) 5.232 1.920 ( 3.070 -2.031 -0.660) 3.740 2.102 ( 3.024 2.386 -0.013) 3.852 2.378 ( 4.134 -5.644 4.623) 8.386 2.647 ( 1.549 -4.731 -6.023) 7.814 3.012 ( -0.779 5.149 5.328) 7.450 3.315 ( -5.099 5.727 15.090) 16.926 3.661 ( -6.958 2.863 0.281) 7.529 3.924 ( 2.352 5.308 2.611) 6.366 4.008 ( -1.109 -3.444 -5.065) 6.224 4.328 ( 1.313 -8.301 1.024) 8.466 4.550 ( -3.383 -2.296 -1.984) 4.545 4.803 ( 4.646 -2.846 0.089) 5.449 4.968 ( -1.348 1.847 0.740) 2.403 5.016 ( -1.818 3.084 -6.373) 7.310 5.151 ( 1.629 0.083 0.920) 1.872 6.597 ( -0.230 2.465 1.605) 2.951 7.008 ( -0.450 8.425 5.662) 10.161 7.085 ( -2.052 2.676 -5.444) 6.404 7.517 ( 1.978 0.633 2.075) 2.936 8.097 ( 0.879 -2.850 -3.132) 4.326 8.398 ( -2.525 -15.759 0.630) 15.972 ======================= Grid point 115 (56/125) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 2.465 -1.589 4.394) 5.283 0.871 ( 3.293 1.906 2.679) 4.653 0.991 ( -1.117 0.761 1.441) 1.976 1.150 ( -1.673 -0.042 0.746) 1.832 1.239 ( -6.071 -3.895 0.034) 7.213 1.265 ( -2.086 -0.071 -4.680) 5.124 1.414 ( 2.946 0.728 -0.081) 3.036 1.703 ( 2.362 0.086 -5.689) 6.160 1.770 ( 1.344 -2.141 0.615) 2.602 1.957 ( 3.899 -2.242 2.911) 5.358 2.134 ( 0.740 -0.633 -2.248) 2.450 2.435 ( 4.511 -3.368 4.102) 6.966 2.571 ( -1.596 -2.107 -8.285) 8.696 3.052 ( -2.141 -0.302 6.678) 7.019 3.414 ( -4.101 8.328 15.956) 18.460 3.582 ( -5.698 4.806 -1.290) 7.565 3.912 ( -3.660 -1.551 -4.807) 6.237 3.999 ( -0.010 1.780 3.552) 3.973 4.276 ( 1.865 -9.026 -1.413) 9.324 4.482 ( -0.951 -0.026 -1.801) 2.036 4.846 ( 2.492 -0.591 -0.187) 2.568 4.942 ( -3.479 2.490 -0.983) 4.390 4.996 ( 0.326 0.215 -1.904) 1.943 5.199 ( 3.308 -0.098 0.528) 3.352 6.645 ( 2.242 2.632 1.333) 3.706 6.984 ( -2.908 4.414 -8.677) 10.160 7.168 ( -1.333 4.792 10.177) 11.327 7.584 ( 3.859 -0.751 5.865) 7.060 8.072 ( 0.790 -1.969 -2.154) 3.024 8.184 ( -4.621 -11.668 -5.917) 13.875 ======================= Grid point 116 (57/125) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 2.372 -1.172 4.326) 5.071 0.937 ( 3.665 -2.018 -1.393) 4.409 0.956 ( -4.775 1.081 0.829) 4.965 1.111 ( -2.929 -4.306 -1.279) 5.362 1.151 ( -0.107 0.628 2.307) 2.393 1.195 ( -2.200 -0.198 -3.292) 3.965 1.456 ( 2.331 -0.447 -0.834) 2.516 1.746 ( 3.155 1.654 -5.962) 6.945 1.783 ( 2.713 -0.364 4.225) 5.034 2.020 ( 3.459 -3.892 2.823) 5.923 2.117 ( 0.262 1.428 -2.752) 3.112 2.451 ( -1.732 1.042 -13.868) 14.015 2.495 ( -0.878 -0.241 5.219) 5.298 3.020 ( -3.784 -6.266 9.457) 11.959 3.461 ( -3.945 1.187 7.309) 8.390 3.596 ( -2.444 7.650 5.058) 9.491 3.774 ( -7.242 -2.385 -5.099) 9.173 4.023 ( -0.013 0.477 2.274) 2.323 4.218 ( 2.754 -5.806 -3.867) 7.500 4.494 ( 1.603 0.409 0.649) 1.777 4.862 ( -2.767 4.507 -0.275) 5.296 4.921 ( 0.394 0.664 -1.738) 1.902 4.996 ( 1.183 -1.942 0.858) 2.431 5.252 ( 3.174 -0.680 -0.445) 3.277 6.732 ( 4.506 0.901 1.535) 4.845 6.925 ( -4.177 5.509 -7.239) 10.010 7.200 ( -4.547 0.424 9.925) 10.925 7.662 ( -0.874 -2.660 5.589) 6.251 7.994 ( 2.165 -4.733 -7.495) 9.125 8.087 ( 1.797 -0.182 -2.199) 2.846 ======================= Grid point 117 (58/125) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -4.377 -2.756 3.078) 6.019 0.883 ( -3.086 -5.457 -3.143) 7.012 0.943 ( 2.083 4.147 -1.695) 4.941 1.090 ( 1.871 0.565 -0.727) 2.086 1.153 ( 1.969 -0.739 0.103) 2.105 1.205 ( 1.027 2.246 3.932) 4.643 1.487 ( 2.484 -0.184 -2.099) 3.257 1.742 ( 1.021 -3.017 -0.664) 3.253 1.870 ( 0.844 0.491 2.843) 3.006 2.006 ( 0.359 -1.522 1.629) 2.258 2.158 ( -0.979 3.646 0.852) 3.870 2.345 ( -1.019 4.245 -16.900) 17.455 2.528 ( 0.220 3.608 4.357) 5.661 2.929 ( -5.889 -9.617 11.527) 16.126 3.433 ( -2.753 -2.572 -3.627) 5.229 3.546 ( -7.671 -3.131 3.158) 8.867 3.688 ( -1.752 3.017 4.599) 5.773 4.045 ( 1.438 0.068 0.147) 1.447 4.220 ( 4.130 -1.760 -2.747) 5.263 4.531 ( 2.196 -0.570 1.064) 2.506 4.853 ( -3.647 6.108 -0.605) 7.140 4.929 ( 0.891 -0.276 -0.921) 1.311 5.017 ( 2.331 -1.067 1.527) 2.984 5.277 ( 1.694 -1.419 -1.813) 2.858 6.774 ( -0.194 -3.525 -0.694) 3.598 6.877 ( -4.759 6.515 -0.941) 8.123 7.197 ( -1.214 0.016 8.257) 8.346 7.528 ( -5.658 -7.410 -5.483) 10.816 8.086 ( 8.567 2.739 -1.234) 9.078 8.122 ( 2.919 1.613 0.209) 3.342 ======================= Grid point 118 (59/125) ======================= q-point: (-0.11 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -6.389 -2.115 -1.460) 6.887 0.748 ( -6.173 -0.510 1.050) 6.282 1.001 ( 0.948 2.162 -0.467) 2.407 1.116 ( 2.051 -0.706 0.425) 2.210 1.228 ( 6.037 -0.945 -0.614) 6.142 1.304 ( 2.368 6.100 5.531) 8.568 1.487 ( 0.400 -0.866 -4.660) 4.757 1.713 ( -2.277 -4.029 1.572) 4.888 1.807 ( -3.588 -1.509 -2.510) 4.632 2.069 ( -3.942 3.358 5.438) 7.509 2.149 ( 1.564 2.138 2.423) 3.590 2.300 ( -1.349 5.573 -9.669) 11.241 2.637 ( 2.040 6.427 4.607) 8.166 2.808 ( -5.106 -9.376 12.780) 16.652 3.234 ( -6.824 -3.909 -11.547) 13.970 3.514 ( 1.943 -4.942 3.117) 6.158 3.712 ( -1.859 0.048 7.911) 8.127 4.071 ( 2.646 -0.726 -1.639) 3.196 4.280 ( 4.260 1.829 -0.645) 4.681 4.563 ( 2.294 -1.475 -0.057) 2.728 4.854 ( -1.212 2.074 0.351) 2.428 4.932 ( 0.212 0.735 -1.006) 1.264 5.067 ( 1.846 1.913 1.528) 3.067 5.253 ( -0.485 -2.300 -3.589) 4.290 6.681 ( -5.334 -1.768 -2.027) 5.974 6.843 ( -6.129 1.940 4.497) 7.846 7.280 ( 4.763 0.084 6.497) 8.056 7.347 ( -2.951 -5.217 -8.114) 10.088 8.159 ( 3.105 0.441 -1.808) 3.620 8.281 ( 7.483 4.278 1.963) 8.840 ======================= Grid point 121 (60/125) ======================= q-point: ( 0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -3.244 1.525 6.482) 7.407 0.852 ( -4.643 4.561 5.375) 8.441 0.945 ( -0.875 -1.772 -1.662) 2.583 1.159 ( 0.361 2.093 -2.273) 3.111 1.228 ( 0.875 -3.346 -2.542) 4.292 1.256 ( -1.547 2.606 -1.321) 3.306 1.415 ( 5.804 -4.998 1.777) 7.863 1.655 ( -0.767 -0.211 3.339) 3.433 1.915 ( -2.883 2.087 0.610) 3.611 2.038 ( -6.709 4.669 3.209) 8.781 2.136 ( -4.916 1.699 1.709) 5.475 2.321 ( -1.828 -3.330 -0.340) 3.814 2.593 ( 1.176 -8.787 -3.141) 9.405 2.970 ( 2.781 2.483 4.723) 6.017 3.265 ( 2.868 5.344 12.643) 14.023 3.512 ( 7.259 2.495 0.638) 7.702 3.840 ( -0.585 -0.312 1.830) 1.947 4.017 ( 2.376 -2.906 -3.229) 4.951 4.427 ( -0.299 -4.520 -3.193) 5.542 4.578 ( 4.239 -3.364 2.140) 5.820 4.759 ( -0.784 1.715 1.866) 2.653 4.934 ( -1.954 -1.660 -4.424) 5.113 5.045 ( 0.763 3.354 0.703) 3.511 5.214 ( -2.426 0.956 -2.506) 3.616 6.545 ( -0.407 2.085 0.872) 2.297 6.936 ( -2.449 6.451 4.529) 8.253 7.268 ( 1.597 5.428 -5.368) 7.799 7.524 ( -0.155 1.289 3.014) 3.282 8.093 ( -0.189 -5.828 -2.777) 6.459 8.343 ( 5.792 -12.414 0.969) 13.733 ======================= Grid point 122 (61/125) ======================= q-point: ( 0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -2.012 -0.450 6.106) 6.445 0.847 ( -5.591 5.729 7.168) 10.745 0.925 ( 1.532 -0.771 -1.996) 2.631 1.179 ( 2.567 1.215 -4.074) 4.966 1.224 ( 1.501 -0.212 -0.342) 1.554 1.267 ( -0.842 3.204 0.609) 3.368 1.484 ( 6.418 -6.148 1.785) 9.065 1.669 ( 2.427 -3.504 -0.483) 4.289 1.863 ( -6.087 4.062 1.732) 7.520 1.943 ( -7.397 -1.096 2.044) 7.752 2.106 ( -2.254 1.087 -0.807) 2.630 2.290 ( 0.748 -2.638 2.062) 3.431 2.542 ( 3.294 -6.325 -2.068) 7.425 3.054 ( -0.627 4.232 6.572) 7.842 3.417 ( -0.518 6.541 12.608) 14.213 3.685 ( 9.331 2.948 0.054) 9.786 3.833 ( -1.514 2.488 -0.823) 3.026 3.998 ( 1.376 -2.955 -3.966) 5.134 4.344 ( -1.314 -6.260 -2.324) 6.805 4.620 ( 3.597 -4.931 3.559) 7.066 4.719 ( -4.598 -0.610 -0.654) 4.684 4.926 ( 2.589 2.081 -3.059) 4.516 5.081 ( -0.758 3.031 -0.016) 3.124 5.159 ( -1.865 -0.623 -2.310) 3.034 6.585 ( 1.166 2.422 1.744) 3.204 7.008 ( -0.155 8.127 3.055) 8.684 7.246 ( -4.703 1.780 -4.851) 6.987 7.534 ( -3.015 6.613 -1.757) 7.477 8.034 ( 2.653 -7.809 -0.566) 8.267 8.320 ( 5.633 -15.579 2.824) 16.805 ======================= Grid point 123 (62/125) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.448 -2.568 5.546) 6.128 0.867 ( -2.844 4.225 4.718) 6.943 0.957 ( 2.204 1.726 0.980) 2.966 1.222 ( 3.042 0.234 -3.113) 4.359 1.233 ( -0.268 0.876 -1.209) 1.517 1.292 ( 0.206 2.866 1.305) 3.156 1.487 ( -1.548 -6.098 2.406) 6.735 1.641 ( 2.694 -5.262 -6.347) 8.673 1.807 ( -6.564 0.702 1.562) 6.783 1.875 ( 0.448 0.297 1.100) 1.224 2.106 ( 1.576 1.775 0.795) 2.503 2.280 ( 0.815 -6.092 3.040) 6.857 2.541 ( 3.347 -4.202 -2.400) 5.884 3.118 ( -1.614 5.504 5.058) 7.647 3.536 ( -2.682 8.155 12.522) 15.182 3.771 ( -2.855 1.095 1.325) 3.333 3.890 ( 5.983 1.954 -4.264) 7.602 3.970 ( 0.631 2.365 -3.857) 4.569 4.242 ( -0.779 -8.575 -1.484) 8.738 4.585 ( -4.744 -3.792 1.593) 6.278 4.695 ( 4.452 -2.727 -0.156) 5.223 4.972 ( 1.793 2.776 -2.570) 4.187 5.069 ( -2.923 2.395 -1.195) 3.964 5.135 ( 0.405 -0.755 0.326) 0.917 6.632 ( 0.172 1.895 1.942) 2.718 7.076 ( -1.296 5.670 -10.961) 12.408 7.183 ( -2.366 6.166 8.455) 10.729 7.533 ( -2.065 2.355 0.998) 3.287 8.021 ( 2.933 -4.465 -0.726) 5.391 8.247 ( 1.957 -15.950 0.414) 16.075 ======================= Grid point 124 (63/125) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 2.174 -2.625 4.349) 5.525 0.883 ( -0.719 1.531 1.334) 2.154 1.023 ( 0.944 2.399 3.016) 3.968 1.182 ( -2.632 -1.553 0.182) 3.061 1.246 ( 0.183 0.327 -3.987) 4.005 1.335 ( -5.081 -1.207 2.359) 5.731 1.369 ( -0.242 -2.933 -0.678) 3.021 1.617 ( 3.077 1.082 -6.366) 7.153 1.756 ( -0.302 -1.917 1.343) 2.360 1.906 ( 2.018 -0.340 2.194) 3.000 2.148 ( -1.974 2.313 -0.117) 3.043 2.285 ( 7.236 -7.099 2.673) 10.483 2.525 ( 1.114 -3.734 -2.154) 4.453 3.156 ( -3.168 3.887 4.332) 6.627 3.624 ( -3.717 3.919 9.343) 10.792 3.712 ( -5.525 5.544 -2.621) 8.254 3.877 ( 0.206 -2.385 -6.197) 6.643 4.044 ( 1.011 4.289 -0.016) 4.407 4.159 ( 1.398 -8.412 0.545) 8.545 4.490 ( -2.588 -1.627 -1.002) 3.217 4.756 ( 5.459 -2.420 0.584) 6.000 4.996 ( -0.137 1.630 -2.014) 2.595 5.034 ( -3.728 2.482 1.046) 4.599 5.152 ( 2.147 -0.471 0.126) 2.202 6.652 ( -0.106 0.943 1.468) 1.748 7.018 ( -1.987 6.417 -10.840) 12.753 7.324 ( -0.290 7.337 12.530) 14.523 7.532 ( 1.996 -2.079 1.876) 3.439 8.029 ( 1.665 -1.105 -0.503) 2.060 8.084 ( -2.427 -14.158 -4.530) 15.061 ======================= Grid point 125 (64/125) ======================= q-point: ( 0.67 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 3.253 -1.292 4.282) 5.531 0.887 ( -0.040 -0.314 -0.899) 0.953 1.042 ( -0.912 -0.122 1.015) 1.370 1.118 ( -6.625 -3.380 1.503) 7.588 1.191 ( -2.984 -1.459 -1.354) 3.587 1.211 ( -1.487 2.274 -2.031) 3.392 1.395 ( 2.598 -1.940 -1.435) 3.546 1.701 ( 3.913 6.869 -4.000) 8.860 1.758 ( 2.103 -2.644 4.203) 5.392 1.960 ( 2.877 -1.198 3.740) 4.868 2.109 ( -1.317 1.355 -3.915) 4.347 2.359 ( 4.747 -3.218 -2.981) 6.464 2.502 ( 1.198 -3.124 2.788) 4.356 3.126 ( -6.411 -0.214 5.561) 8.490 3.547 ( -5.060 -0.422 -6.902) 8.568 3.728 ( -2.017 2.395 6.343) 7.074 3.802 ( -3.074 -1.779 -4.436) 5.683 4.056 ( -1.134 -0.347 0.547) 1.306 4.127 ( 0.593 -2.073 0.273) 2.173 4.474 ( 1.218 0.509 -0.654) 1.473 4.830 ( 4.995 -1.058 0.418) 5.123 4.972 ( -2.285 0.886 -1.826) 3.057 5.015 ( -2.810 2.402 2.451) 4.436 5.191 ( 2.924 -0.538 -0.255) 2.984 6.679 ( 2.284 -0.436 0.979) 2.523 7.001 ( -1.988 8.460 -8.130) 11.901 7.369 ( -6.751 -1.194 13.283) 14.948 7.631 ( 5.485 0.494 1.710) 5.766 7.871 ( -1.425 -8.812 -8.273) 12.171 8.056 ( 1.549 0.828 0.374) 1.796 ======================= Grid point 126 (65/125) ======================= q-point: (-0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -0.903 -3.688 -0.576) 3.840 0.881 ( 0.871 -0.573 3.687) 3.831 0.985 ( -4.519 2.106 -2.025) 5.382 1.060 ( 2.616 1.025 0.159) 2.814 1.120 ( -2.001 -1.812 -3.170) 4.164 1.261 ( 1.147 4.362 4.173) 6.144 1.403 ( 2.908 -2.839 -2.971) 5.034 1.725 ( -0.047 -0.294 -0.574) 0.646 1.858 ( 2.700 0.417 2.609) 3.777 2.011 ( 1.348 2.667 5.568) 6.320 2.143 ( 5.121 4.474 -4.902) 8.383 2.311 ( -2.503 -1.183 -8.201) 8.656 2.554 ( 3.414 -0.956 5.898) 6.882 3.023 ( -7.628 -4.120 6.809) 11.024 3.407 ( -2.964 -4.060 -11.613) 12.654 3.640 ( -6.507 -5.619 -0.619) 8.620 3.776 ( -2.236 0.993 7.339) 7.736 4.030 ( -0.241 -1.637 -0.780) 1.829 4.161 ( 2.366 3.835 -0.468) 4.530 4.500 ( 1.524 -0.250 -0.100) 1.547 4.895 ( 2.932 0.127 0.303) 2.951 4.923 ( -2.506 -1.220 -0.560) 2.843 5.024 ( -0.515 3.818 0.413) 3.875 5.226 ( 1.911 -0.625 -0.162) 2.017 6.720 ( 2.837 -2.374 1.085) 3.855 7.002 ( -3.330 8.890 -5.304) 10.874 7.306 ( -5.426 -4.783 10.739) 12.948 7.513 ( -7.312 -7.348 -6.849) 12.424 7.950 ( 10.413 3.302 -1.029) 10.972 8.105 ( 2.074 2.480 1.359) 3.507 ======================= Grid point 127 (66/125) ======================= q-point: (-0.11 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -2.418 -2.343 -1.453) 3.667 0.840 ( -4.078 -0.839 2.604) 4.911 1.018 ( 0.382 4.209 -0.263) 4.235 1.075 ( 1.550 -1.976 -1.167) 2.769 1.137 ( 4.217 1.816 -0.257) 4.598 1.353 ( 2.555 0.404 2.696) 3.736 1.414 ( 2.452 1.980 -2.374) 3.946 1.719 ( -0.367 -0.725 1.206) 1.454 1.844 ( -2.174 -0.248 -0.904) 2.367 2.160 ( 1.680 3.424 8.556) 9.368 2.167 ( -3.216 -0.198 -1.728) 3.656 2.257 ( 4.775 6.402 -11.333) 13.864 2.671 ( 5.028 3.456 6.712) 9.070 2.898 ( -7.021 -6.106 8.346) 12.499 3.209 ( -5.244 -7.798 -12.138) 15.350 3.497 ( -3.932 -5.496 0.944) 6.824 3.788 ( -1.935 -0.580 7.371) 7.643 4.014 ( 1.412 -1.620 -2.480) 3.282 4.256 ( 3.156 5.706 0.938) 6.588 4.514 ( 1.426 -1.402 -0.789) 2.150 4.864 ( -1.692 -3.387 0.122) 3.788 4.932 ( 0.889 1.369 -0.037) 1.633 5.068 ( 1.867 3.054 -1.865) 4.036 5.236 ( -0.512 0.239 0.221) 0.607 6.718 ( -1.391 -2.422 0.895) 2.933 6.982 ( -5.231 5.521 -1.240) 7.706 7.232 ( -0.513 -7.957 -2.118) 8.250 7.348 ( -3.691 -0.738 3.397) 5.070 8.097 ( 4.533 1.606 -1.301) 4.982 8.210 ( 6.053 3.800 0.760) 7.187 ======================= Grid point 130 (67/125) ======================= q-point: ( 0.22 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -1.185 -0.356 6.040) 6.166 0.870 ( 1.507 -1.141 -2.434) 3.082 1.033 ( -3.644 2.835 5.965) 7.543 1.143 ( 1.313 -0.798 -2.355) 2.812 1.183 ( 1.059 -2.976 -1.167) 3.368 1.225 ( 1.711 0.965 -1.573) 2.517 1.418 ( -5.600 0.845 0.662) 5.702 1.676 ( -1.572 -2.635 -0.983) 3.222 1.903 ( 1.972 -1.008 -0.979) 2.422 2.164 ( 0.731 4.742 2.733) 5.522 2.179 ( -3.487 -7.877 -5.687) 10.322 2.329 ( -3.259 1.369 -3.743) 5.148 2.532 ( -1.387 -2.152 -1.382) 2.909 2.939 ( 5.762 -1.927 8.246) 10.242 3.362 ( 3.506 8.145 11.234) 14.312 3.489 ( 1.542 3.888 7.092) 8.234 3.768 ( 4.499 -4.938 -4.519) 8.065 3.987 ( -0.610 0.367 -0.023) 0.712 4.361 ( 0.103 -4.793 -3.530) 5.953 4.519 ( 1.300 -1.689 1.622) 2.679 4.775 ( 2.314 3.561 -0.143) 4.249 4.938 ( -2.829 -1.918 -1.929) 3.925 5.085 ( -0.360 3.670 1.903) 4.150 5.230 ( -1.930 -1.655 -2.704) 3.712 6.594 ( -2.174 2.389 0.876) 3.347 7.011 ( -0.439 4.088 -3.909) 5.673 7.284 ( 4.048 7.863 2.064) 9.081 7.493 ( 4.646 -6.989 10.103) 13.134 8.060 ( -4.336 -4.068 -3.565) 6.932 8.187 ( 1.419 -4.920 -5.250) 7.333 ======================= Grid point 131 (68/125) ======================= q-point: ( 0.33 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -2.975 -1.681 2.248) 4.090 0.885 ( 1.841 -0.019 0.598) 1.936 1.017 ( -5.022 2.434 5.012) 7.501 1.129 ( 1.278 0.783 -4.290) 4.544 1.200 ( 2.481 -1.445 1.239) 3.127 1.288 ( 4.210 0.057 1.426) 4.445 1.365 ( -0.770 -1.608 0.716) 1.921 1.619 ( -1.232 -1.958 -3.502) 4.198 1.905 ( 0.002 -1.372 -0.305) 1.406 2.036 ( -2.250 -6.225 -2.087) 6.941 2.163 ( -5.586 3.295 -1.144) 6.585 2.289 ( -0.695 -0.323 0.110) 0.775 2.486 ( -1.751 -3.064 3.543) 5.000 3.088 ( 5.862 1.587 5.755) 8.367 3.531 ( 3.000 7.189 1.953) 8.031 3.623 ( 3.146 5.169 10.934) 12.497 3.777 ( 4.506 -3.839 -3.204) 6.731 3.975 ( -0.758 1.162 -2.208) 2.608 4.283 ( -0.720 -6.464 -3.201) 7.249 4.542 ( 2.818 -2.262 1.218) 3.813 4.806 ( -4.969 0.453 1.008) 5.090 4.889 ( 1.922 1.539 -2.030) 3.192 5.125 ( -0.233 2.681 2.123) 3.428 5.157 ( -1.834 -2.180 -3.675) 4.650 6.611 ( -0.153 2.842 1.842) 3.390 7.030 ( 1.824 4.721 -7.701) 9.215 7.355 ( -4.292 2.361 6.688) 8.290 7.605 ( 3.928 4.939 1.705) 6.537 7.909 ( -1.154 -11.469 -0.242) 11.529 8.145 ( 2.292 -6.286 -2.619) 7.185 ======================= Grid point 132 (69/125) ======================= q-point: ( 0.44 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -1.277 -2.388 3.094) 4.112 0.915 ( 0.447 -0.089 0.898) 1.007 1.006 ( -1.712 2.569 3.963) 5.024 1.160 ( 2.927 2.079 -2.465) 4.355 1.235 ( 1.530 -0.113 0.432) 1.594 1.311 ( -0.812 -1.081 -1.606) 2.099 1.391 ( 5.916 -4.950 1.575) 7.872 1.566 ( -1.334 1.452 -3.821) 4.300 1.881 ( -2.541 -2.944 2.407) 4.574 1.949 ( -3.661 -0.913 1.665) 4.124 2.087 ( -2.655 0.252 -1.207) 2.927 2.280 ( -0.213 -2.285 1.592) 2.793 2.457 ( -0.050 -2.594 0.361) 2.620 3.204 ( 1.286 2.872 5.594) 6.418 3.631 ( 4.329 2.149 -3.730) 6.105 3.790 ( 2.816 -1.573 2.478) 4.067 3.813 ( 2.726 6.271 6.793) 9.638 3.965 ( 0.196 3.877 -6.027) 7.169 4.172 ( -1.837 -8.094 -2.981) 8.818 4.581 ( 3.313 -2.977 2.364) 5.042 4.692 ( -6.990 -1.018 -0.349) 7.072 4.946 ( 2.641 2.545 -1.890) 4.126 5.100 ( -0.621 -0.514 -2.957) 3.065 5.149 ( -1.016 0.972 3.122) 3.424 6.652 ( 0.593 1.564 2.421) 2.943 7.050 ( 1.558 5.225 -12.357) 13.507 7.327 ( -4.264 1.740 6.759) 8.179 7.641 ( -5.615 3.602 1.533) 6.845 7.883 ( 7.851 -8.473 3.007) 11.936 8.097 ( 0.764 -6.793 -1.979) 7.116 ======================= Grid point 133 (70/125) ======================= q-point: ( 0.56 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 0.643 -2.280 4.611) 5.183 0.910 ( -0.760 -0.358 0.767) 1.137 1.040 ( 0.608 0.492 0.835) 1.145 1.205 ( 2.107 -0.072 -1.877) 2.823 1.215 ( -2.207 -0.856 -0.218) 2.377 1.307 ( 2.395 0.608 -2.554) 3.554 1.417 ( -0.575 -4.337 2.768) 5.177 1.576 ( 0.889 6.561 -2.597) 7.112 1.785 ( -5.545 -4.229 5.196) 8.697 1.918 ( -1.640 1.945 -0.616) 2.618 2.118 ( 6.260 -1.975 2.667) 7.086 2.239 ( -3.491 -2.324 1.911) 4.609 2.441 ( 1.931 -2.476 -2.983) 4.331 3.258 ( -1.576 2.115 5.310) 5.929 3.660 ( 2.981 -3.594 -6.110) 7.690 3.758 ( -2.151 -1.593 -5.891) 6.471 3.903 ( -3.860 4.817 2.000) 6.489 4.021 ( 3.809 3.247 -6.130) 7.914 4.093 ( 2.030 -2.956 5.229) 6.341 4.542 ( -5.949 -2.731 1.721) 6.768 4.655 ( 4.264 -1.070 -0.108) 4.398 4.990 ( 1.509 1.832 -1.969) 3.084 5.092 ( 0.461 1.171 -0.532) 1.366 5.148 ( -1.965 -0.139 3.214) 3.769 6.675 ( -0.556 -0.092 1.992) 2.070 7.031 ( -0.361 6.440 -11.790) 13.439 7.382 ( 4.206 3.831 2.365) 6.161 7.574 ( -4.746 -5.724 9.796) 12.299 7.942 ( 2.667 -4.117 -2.869) 5.683 8.024 ( -1.242 -1.980 -0.058) 2.338 ======================= Grid point 134 (71/125) ======================= q-point: (-0.33 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 2.593 -2.010 5.011) 5.990 0.896 ( -1.076 -0.088 -0.428) 1.161 1.018 ( 0.088 -3.693 -1.423) 3.959 1.190 ( -1.071 -0.636 -2.544) 2.832 1.220 ( -0.544 2.903 2.823) 4.086 1.313 ( -8.980 0.174 0.886) 9.025 1.327 ( 1.525 -2.175 -1.665) 3.136 1.677 ( 3.574 5.590 -4.548) 8.044 1.737 ( 0.570 -0.890 6.667) 6.750 1.934 ( 2.148 0.280 1.803) 2.819 2.159 ( -4.678 -0.044 -0.313) 4.689 2.237 ( 6.520 -1.561 2.883) 7.298 2.436 ( 2.737 -3.166 -1.755) 4.538 3.252 ( -4.145 -0.953 5.693) 7.107 3.524 ( -4.261 -5.828 -15.349) 16.962 3.699 ( 1.806 -3.627 -4.976) 6.416 3.884 ( -3.967 1.787 5.009) 6.635 4.028 ( 1.385 0.829 -6.401) 6.601 4.170 ( -0.865 2.670 5.420) 6.103 4.466 ( -1.058 -0.253 -0.244) 1.115 4.732 ( 5.617 -0.889 0.959) 5.767 4.998 ( -0.825 0.645 -1.176) 1.575 5.103 ( -3.387 1.262 2.813) 4.580 5.148 ( 2.280 0.344 0.535) 2.367 6.666 ( -0.483 -0.975 1.052) 1.514 7.036 ( 0.700 7.038 -8.700) 11.213 7.456 ( -0.215 -8.098 1.051) 8.168 7.589 ( 5.527 3.533 10.540) 12.415 7.810 ( -7.017 -4.030 -6.504) 10.382 8.059 ( 1.174 2.954 2.048) 3.781 ======================= Grid point 135 (72/125) ======================= q-point: (-0.22 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 1.612 -4.730 3.120) 5.891 0.883 ( 1.013 2.560 -0.809) 2.869 0.991 ( 0.599 -3.282 -0.499) 3.373 1.133 ( -3.443 1.097 -1.688) 3.988 1.152 ( -8.494 1.687 0.929) 8.710 1.287 ( 0.940 0.879 1.645) 2.088 1.326 ( 2.557 0.345 -1.820) 3.158 1.687 ( 1.846 -3.112 -1.211) 3.816 1.854 ( 2.326 4.444 2.292) 5.514 2.018 ( 5.832 0.780 1.121) 5.990 2.120 ( -1.220 5.191 0.582) 5.364 2.288 ( -0.149 -1.058 -1.115) 1.545 2.476 ( 6.086 -3.789 3.482) 7.970 3.173 ( -7.899 -1.862 5.281) 9.682 3.299 ( -2.146 -7.804 -16.896) 18.735 3.636 ( -1.597 -5.604 -3.320) 6.707 3.872 ( -3.164 0.539 5.338) 6.229 3.999 ( -0.024 -1.908 -3.476) 3.965 4.207 ( -0.824 6.814 0.866) 6.918 4.476 ( 1.153 0.054 -0.039) 1.155 4.824 ( 5.059 -0.369 0.814) 5.137 4.963 ( -2.985 -0.947 1.085) 3.315 5.064 ( -2.009 0.506 -1.316) 2.454 5.209 ( 1.976 2.113 2.007) 3.521 6.667 ( 1.619 -2.203 1.494) 3.116 7.064 ( 0.722 5.650 -7.012) 9.034 7.337 ( -3.898 -9.788 1.103) 10.593 7.605 ( -9.699 -2.512 -1.996) 10.216 7.821 ( 9.534 6.457 4.235) 12.269 8.119 ( 0.898 3.592 1.630) 4.046 ======================= Grid point 136 (73/125) ======================= q-point: (-0.11 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -1.095 -3.415 0.317) 3.600 0.918 ( -4.615 -0.756 2.716) 5.408 0.971 ( 5.711 -1.537 -2.476) 6.411 1.083 ( -2.939 3.448 -0.798) 4.600 1.134 ( 0.510 4.032 0.688) 4.122 1.276 ( 1.544 -3.049 -3.033) 4.570 1.420 ( 3.309 4.425 3.261) 6.416 1.689 ( 2.642 -2.968 -0.337) 3.987 1.883 ( -1.728 2.343 0.581) 2.969 2.132 ( 7.492 2.655 -5.911) 9.905 2.177 ( -1.186 -3.820 -0.841) 4.088 2.268 ( -1.298 8.245 4.567) 9.514 2.600 ( 8.547 -2.286 6.693) 11.094 3.025 ( -8.306 0.965 -7.867) 11.481 3.120 ( -2.017 -10.229 -1.329) 10.510 3.511 ( -4.059 -6.980 -0.510) 8.091 3.841 ( -1.759 -2.338 1.159) 3.147 3.978 ( -0.140 0.226 -0.289) 0.392 4.289 ( 1.433 8.051 0.075) 8.178 4.486 ( 0.400 -0.811 0.112) 0.911 4.849 ( -0.936 -4.576 -0.093) 4.671 4.942 ( 0.289 2.255 1.747) 2.867 5.042 ( 0.656 0.273 -3.384) 3.458 5.264 ( 0.284 2.480 2.203) 3.329 6.691 ( 2.334 -3.236 2.931) 4.951 7.069 ( 0.921 0.826 -6.490) 6.607 7.167 ( -6.569 -3.597 -4.918) 8.960 7.459 ( -6.222 -2.726 6.535) 9.426 8.034 ( 6.183 5.396 1.325) 8.313 8.181 ( 2.110 3.722 0.167) 4.282 ======================= Grid point 139 (74/125) ======================= q-point: ( 0.22 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 2.476 -0.670 2.727) 3.744 0.838 ( -0.061 -1.763 1.836) 2.546 1.062 ( 3.552 -0.841 0.381) 3.670 1.133 ( -0.317 -1.279 0.299) 1.351 1.162 ( -2.940 0.999 1.376) 3.396 1.252 ( -2.438 2.793 -1.762) 4.105 1.518 ( -6.327 -4.156 0.705) 7.603 1.625 ( 2.236 -1.156 -5.607) 6.146 1.864 ( 1.145 -0.522 0.052) 1.260 2.095 ( -1.453 -7.554 -6.027) 9.773 2.169 ( 3.967 3.075 1.259) 5.175 2.367 ( -0.701 4.445 -5.930) 7.444 2.512 ( 1.624 2.797 -6.945) 7.661 2.890 ( 2.699 -8.018 14.581) 16.858 3.423 ( 3.462 4.922 8.349) 10.291 3.561 ( 4.807 -3.722 6.121) 8.627 3.619 ( 1.564 3.540 -1.110) 4.026 4.012 ( -1.942 0.651 -0.602) 2.135 4.307 ( -1.839 -4.591 -2.660) 5.616 4.513 ( -0.843 -0.668 -0.220) 1.098 4.761 ( 3.182 4.841 -1.257) 5.928 4.959 ( -1.632 -0.699 0.301) 1.800 5.142 ( -1.389 2.439 1.559) 3.210 5.215 ( -1.254 -3.117 -2.536) 4.209 6.655 ( -1.340 1.500 1.073) 2.280 7.003 ( 1.085 1.978 -6.406) 6.791 7.241 ( 9.685 2.448 7.928) 12.754 7.454 ( -0.485 -4.893 9.231) 10.459 8.104 ( -6.394 -0.627 -6.066) 8.835 8.131 ( -1.502 -0.560 -5.219) 5.460 ======================= Grid point 140 (75/125) ======================= q-point: ( 0.33 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -2.138 -1.142 0.037) 2.424 0.869 ( 1.954 0.304 3.318) 3.863 1.084 ( -0.160 -1.248 -2.132) 2.475 1.112 ( 2.176 -4.410 0.937) 5.006 1.135 ( -2.531 0.709 1.503) 3.028 1.265 ( 1.612 1.330 2.621) 3.352 1.376 ( -2.895 -3.544 -4.429) 6.369 1.637 ( -1.287 3.863 -1.588) 4.371 1.873 ( 1.258 -1.018 -0.137) 1.624 1.994 ( -1.384 -4.421 -0.813) 4.704 2.228 ( -0.358 3.735 -5.552) 6.700 2.297 ( -2.377 -1.006 -2.868) 3.859 2.548 ( -1.904 1.127 3.284) 3.960 2.989 ( 7.785 -3.956 9.566) 12.953 3.505 ( 3.379 -0.673 -6.638) 7.479 3.633 ( 5.722 -1.643 3.363) 6.837 3.754 ( 1.531 7.210 12.264) 14.309 3.980 ( -1.059 0.448 -3.189) 3.390 4.217 ( -1.225 -5.850 -2.729) 6.571 4.505 ( 0.699 -0.198 -0.429) 0.844 4.849 ( 2.878 3.993 -0.740) 4.978 4.908 ( -4.409 -0.560 0.966) 4.548 5.117 ( -0.217 -4.992 -1.171) 5.132 5.179 ( -1.599 3.228 -0.532) 3.641 6.666 ( -1.221 3.037 1.743) 3.708 6.991 ( 0.581 2.924 -7.536) 8.104 7.435 ( 3.814 -11.620 10.829) 16.335 7.512 ( 7.051 7.691 5.164) 11.642 7.907 ( -7.989 -2.440 -8.783) 12.121 8.093 ( -1.032 -0.478 -1.424) 1.822 ======================= Grid point 141 (76/125) ======================= q-point: ( 0.44 0.67 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -2.287 -0.779 2.420) 3.420 0.912 ( 0.698 -0.192 1.843) 1.981 1.043 ( -1.132 -1.372 0.059) 1.779 1.113 ( 2.382 -3.102 -2.655) 4.727 1.154 ( 4.909 -1.078 -0.028) 5.026 1.299 ( -1.851 0.849 -5.136) 5.525 1.332 ( 1.884 0.598 4.638) 5.042 1.639 ( -2.932 5.605 0.193) 6.328 1.891 ( 0.913 -1.155 2.320) 2.748 1.946 ( -0.603 -2.614 2.199) 3.469 2.179 ( -4.514 3.139 -5.980) 8.124 2.240 ( -0.818 -3.977 -0.472) 4.088 2.514 ( -4.899 0.043 4.189) 6.446 3.159 ( 8.927 -1.964 6.289) 11.095 3.493 ( 4.159 -3.151 -10.022) 11.299 3.724 ( 4.381 -0.952 1.829) 4.842 3.917 ( 0.752 6.621 8.498) 10.799 3.949 ( 0.656 0.798 -4.915) 5.022 4.117 ( -2.093 -5.494 -2.311) 6.317 4.526 ( 2.141 -0.348 0.313) 2.191 4.814 ( -7.387 -0.143 1.013) 7.457 4.917 ( 2.319 2.337 -1.045) 3.454 5.069 ( 0.620 -2.521 -2.008) 3.282 5.192 ( -0.592 1.587 1.940) 2.576 6.685 ( -1.008 1.496 2.878) 3.397 6.993 ( 1.938 4.425 -10.144) 11.235 7.414 ( -2.087 -5.957 7.792) 10.028 7.644 ( 3.495 -12.382 -2.863) 13.181 7.806 ( -0.292 11.302 1.961) 11.474 8.068 ( -1.211 -0.125 -0.092) 1.221 ======================= Grid point 142 (77/125) ======================= q-point: (-0.44 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -1.433 -1.124 5.236) 5.544 0.910 ( -0.035 -2.170 0.911) 2.354 1.011 ( 0.338 -3.554 -2.605) 4.420 1.135 ( 3.757 0.240 -1.382) 4.010 1.241 ( 3.877 0.165 -3.350) 5.126 1.255 ( -0.398 3.340 -2.568) 4.232 1.383 ( 0.572 -0.672 4.611) 4.695 1.660 ( -1.725 6.388 1.265) 6.737 1.888 ( -3.243 -2.295 7.202) 8.225 1.955 ( -0.776 -1.785 4.260) 4.684 2.079 ( -3.045 2.289 -3.657) 5.281 2.209 ( 1.679 -4.111 -1.571) 4.710 2.455 ( -4.501 1.801 -0.104) 4.849 3.286 ( 3.689 -2.988 7.094) 8.536 3.461 ( 5.326 -6.458 -11.971) 14.607 3.731 ( -0.708 -3.662 -6.081) 7.134 3.927 ( 3.231 1.611 -9.899) 10.537 3.993 ( -1.986 0.024 2.756) 3.397 4.106 ( 1.969 3.901 6.859) 8.132 4.569 ( 2.638 -0.956 1.966) 3.426 4.683 ( -8.442 0.744 -0.431) 8.486 4.961 ( 2.205 1.115 -1.382) 2.831 5.071 ( 1.776 0.346 -0.783) 1.972 5.205 ( -1.323 0.146 3.750) 3.979 6.692 ( -0.652 -1.049 2.952) 3.200 7.004 ( 1.524 4.902 -11.098) 12.228 7.368 ( -0.861 -0.461 -1.953) 2.184 7.547 ( 2.084 -14.999 6.691) 16.556 7.947 ( 0.223 10.306 0.914) 10.349 8.049 ( -1.685 0.930 1.715) 2.578 ======================= Grid point 143 (78/125) ======================= q-point: (-0.33 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -0.149 -3.511 5.137) 6.224 0.891 ( 0.617 -3.488 0.233) 3.549 0.966 ( 0.291 -2.741 -1.881) 3.337 1.185 ( -0.120 1.767 -2.482) 3.049 1.227 ( 2.522 1.015 -2.324) 3.577 1.313 ( -0.524 2.541 -0.807) 2.717 1.401 ( 0.141 -1.790 3.828) 4.228 1.707 ( -2.988 6.409 -0.876) 7.126 1.816 ( -5.586 -1.329 8.554) 10.303 1.914 ( 0.205 -2.119 -0.503) 2.188 2.159 ( 5.825 2.193 4.778) 7.847 2.177 ( 0.497 -4.749 -1.207) 4.925 2.408 ( -2.956 3.732 -3.338) 5.815 3.286 ( -1.945 -9.267 3.479) 10.088 3.378 ( 3.082 -8.622 -11.980) 15.078 3.636 ( -1.275 0.631 -7.747) 7.877 3.920 ( 2.658 -1.229 -9.095) 9.555 4.000 ( -1.335 3.107 1.908) 3.882 4.233 ( 2.268 4.440 6.154) 7.921 4.527 ( -6.753 -0.663 1.196) 6.890 4.655 ( 3.829 1.265 -0.233) 4.040 4.990 ( 1.253 0.378 -1.304) 1.848 5.121 ( 2.893 1.901 0.865) 3.568 5.186 ( -3.628 -0.949 3.945) 5.443 6.676 ( -1.186 -2.136 1.632) 2.938 6.997 ( 2.061 1.137 -9.009) 9.311 7.362 ( 2.379 -0.069 -6.921) 7.319 7.528 ( 4.256 -9.127 8.745) 13.337 7.960 ( -7.823 6.857 1.774) 10.553 8.094 ( 0.960 4.609 2.487) 5.324 ======================= Grid point 144 (79/125) ======================= q-point: (-0.22 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 2.253 -6.630 2.523) 7.443 0.859 ( 0.575 -3.980 -2.653) 4.817 0.965 ( 0.975 -0.452 2.512) 2.733 1.165 ( -1.326 2.267 -2.913) 3.922 1.252 ( -0.442 -1.982 -1.981) 2.837 1.319 ( 0.611 2.377 3.063) 3.925 1.366 ( -7.415 2.421 2.971) 8.347 1.639 ( -2.282 -1.315 -2.595) 3.697 1.869 ( 2.842 3.571 0.834) 4.639 1.932 ( 3.250 -2.948 2.571) 5.086 2.137 ( 1.150 -2.920 -1.796) 3.615 2.302 ( 5.109 0.089 6.783) 8.493 2.395 ( -1.113 4.705 -2.126) 5.282 3.117 ( -0.375 -12.232 -10.860) 16.361 3.282 ( -3.346 -4.735 0.274) 5.805 3.592 ( -1.175 0.489 -5.794) 5.933 3.878 ( 0.836 -3.611 -6.997) 7.918 4.016 ( -1.995 3.371 2.574) 4.688 4.305 ( -2.103 6.179 1.498) 6.697 4.469 ( -0.420 0.213 0.826) 0.951 4.747 ( 5.169 0.912 1.104) 5.364 4.993 ( -0.394 -0.064 -0.322) 0.513 5.111 ( -5.242 -2.057 1.522) 5.833 5.207 ( 3.088 2.607 2.072) 4.541 6.643 ( -0.453 -2.818 1.117) 3.065 6.981 ( 3.612 -4.777 -7.052) 9.252 7.334 ( -1.845 0.353 -3.073) 3.602 7.582 ( 3.952 -2.886 -3.937) 6.281 7.932 ( -5.488 7.751 9.728) 13.595 8.159 ( 0.191 4.460 1.346) 4.662 ======================= Grid point 145 (80/125) ======================= q-point: (-0.11 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 2.020 -6.536 1.705) 7.050 0.823 ( 4.473 -5.220 -4.680) 8.316 0.991 ( -1.095 0.950 3.083) 3.406 1.163 ( 0.466 1.761 -2.100) 2.780 1.191 ( -4.880 2.227 -0.206) 5.368 1.270 ( -4.998 3.909 -1.481) 6.516 1.426 ( 3.689 1.357 7.785) 8.721 1.600 ( 1.906 -3.748 -1.959) 4.639 1.934 ( -1.079 1.895 0.166) 2.187 1.976 ( 8.400 -1.314 -4.621) 9.677 2.130 ( 1.216 -4.486 -0.762) 4.710 2.390 ( -1.155 2.105 5.436) 5.943 2.466 ( 7.937 0.477 1.874) 8.169 2.944 ( -0.964 -5.882 -14.727) 15.888 3.197 ( -4.311 -2.666 7.298) 8.886 3.506 ( -4.195 -3.098 -3.367) 6.208 3.799 ( -0.148 -4.770 -5.992) 7.660 4.032 ( -2.119 3.343 3.036) 4.988 4.352 ( 0.054 8.487 -2.213) 8.771 4.486 ( 0.204 0.277 2.260) 2.286 4.816 ( 0.945 -2.660 1.153) 3.049 4.984 ( -1.151 1.319 2.559) 3.101 5.022 ( -1.598 -1.023 -2.977) 3.531 5.284 ( 1.699 1.881 2.051) 3.260 6.636 ( 2.089 -3.592 2.579) 4.891 6.930 ( 3.169 -8.419 -6.795) 11.273 7.275 ( -5.875 5.126 -4.429) 8.967 7.525 ( -2.639 -4.073 -0.782) 4.916 8.054 ( 1.834 8.097 7.323) 11.070 8.204 ( 0.077 4.045 0.092) 4.046 ======================= Grid point 148 (81/125) ======================= q-point: ( 0.22 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 6.222 -0.669 0.817) 6.310 0.807 ( 3.509 -3.613 3.054) 5.891 1.017 ( 0.751 0.652 -1.620) 1.901 1.128 ( -0.407 -0.176 0.368) 0.577 1.220 ( -1.812 0.447 0.893) 2.069 1.320 ( -5.251 -0.421 -0.258) 5.274 1.514 ( -0.721 -3.215 -9.170) 9.744 1.581 ( 0.111 -1.064 3.315) 3.483 1.848 ( 2.325 0.777 1.896) 3.099 2.011 ( 1.110 -4.814 -4.595) 6.747 2.124 ( 4.350 1.871 -0.478) 4.760 2.341 ( 6.797 6.984 -0.970) 9.794 2.492 ( -3.533 -0.174 -9.827) 10.444 2.853 ( 4.471 -5.840 14.233) 16.021 3.382 ( 6.453 -4.047 -5.115) 9.175 3.475 ( -2.067 -0.668 6.094) 6.470 3.699 ( 2.440 4.034 9.829) 10.901 4.057 ( -3.571 0.575 -1.263) 3.831 4.318 ( -5.176 -2.550 -0.576) 5.799 4.514 ( -0.720 -0.191 -2.730) 2.830 4.762 ( 1.961 5.873 -0.833) 6.247 4.980 ( -0.546 0.406 0.906) 1.133 5.143 ( -1.468 -7.643 -1.623) 7.951 5.228 ( -0.608 4.497 -0.061) 4.539 6.657 ( 2.023 -0.480 -0.127) 2.083 6.901 ( 9.055 -1.352 1.479) 9.274 7.242 ( -3.155 1.730 4.934) 6.107 7.479 ( 1.132 -0.663 6.675) 6.803 8.136 ( -5.373 0.163 -9.609) 11.011 8.179 ( -4.223 1.290 -1.704) 4.733 ======================= Grid point 149 (82/125) ======================= q-point: ( 0.33 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 0.480 -2.455 1.544) 2.940 0.857 ( 3.235 3.366 1.690) 4.965 1.019 ( 1.677 -2.340 -1.444) 3.221 1.111 ( -1.718 0.493 -0.788) 1.953 1.175 ( -5.896 -7.258 -0.911) 9.396 1.240 ( 2.737 -1.031 3.834) 4.822 1.395 ( -4.079 2.948 -6.355) 8.107 1.658 ( 3.303 1.974 1.027) 3.982 1.874 ( -1.384 1.645 0.445) 2.195 1.987 ( 0.512 -0.148 1.157) 1.274 2.200 ( 3.213 1.463 -2.495) 4.324 2.327 ( -5.983 0.522 -7.286) 9.442 2.541 ( 6.758 5.925 -3.562) 9.668 2.944 ( 1.993 -7.036 17.664) 19.118 3.340 ( 4.000 -6.470 -9.085) 11.849 3.566 ( 5.422 -0.441 4.211) 6.880 3.830 ( 3.187 0.900 9.420) 9.985 3.995 ( -2.663 0.444 -3.051) 4.074 4.217 ( -4.830 -0.293 -0.642) 4.881 4.496 ( 0.046 0.261 -1.626) 1.647 4.838 ( 2.241 3.841 -0.761) 4.511 4.970 ( -2.029 0.399 0.647) 2.167 5.054 ( 0.021 -6.523 -0.521) 6.544 5.238 ( -2.009 3.375 -0.931) 4.036 6.694 ( 1.852 1.894 -0.937) 2.810 6.992 ( 0.371 1.561 0.311) 1.634 7.260 ( 5.376 -8.744 6.936) 12.388 7.552 ( 1.504 1.481 4.597) 5.058 7.967 ( -6.533 2.269 -10.004) 12.162 8.134 ( -2.985 1.595 0.007) 3.384 ======================= Grid point 150 (83/125) ======================= q-point: ( 0.44 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -1.106 -1.898 2.127) 3.058 0.929 ( -0.670 3.370 1.506) 3.752 0.991 ( 0.982 -6.796 -3.448) 7.683 1.071 ( -0.297 1.477 -0.483) 1.582 1.090 ( 0.853 -1.292 -0.748) 1.720 1.320 ( 3.348 0.383 3.557) 4.900 1.346 ( -2.700 4.238 -2.944) 5.824 1.711 ( -0.046 1.999 0.744) 2.134 1.867 ( 0.559 -1.321 0.965) 1.729 2.013 ( -3.125 4.296 5.802) 7.867 2.194 ( -1.843 4.974 -11.497) 12.662 2.235 ( -0.762 -4.669 1.907) 5.101 2.618 ( -2.088 3.851 -0.473) 4.406 3.024 ( 5.922 -5.594 9.115) 12.225 3.317 ( 5.689 -6.229 -6.351) 10.560 3.637 ( 4.192 -4.587 0.057) 6.214 3.900 ( 1.290 -1.813 -3.395) 4.060 3.975 ( 1.142 0.690 3.782) 4.010 4.151 ( -4.410 3.504 0.148) 5.635 4.502 ( 1.114 0.344 -0.257) 1.194 4.889 ( 0.416 0.730 0.507) 0.982 4.929 ( -2.344 0.612 -0.851) 2.567 5.020 ( 0.563 -2.013 0.694) 2.203 5.227 ( -1.347 1.663 -0.228) 2.152 6.730 ( 0.128 1.570 0.528) 1.661 6.974 ( -2.186 2.342 -3.045) 4.420 7.322 ( 7.493 -12.047 9.013) 16.808 7.526 ( -2.340 -4.663 -7.692) 9.295 7.930 ( -1.063 9.881 0.501) 9.951 8.113 ( -2.111 2.624 0.677) 3.435 ======================= Grid point 151 (84/125) ======================= q-point: (-0.44 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -0.547 -2.674 4.701) 5.436 0.885 ( -1.485 -5.551 -1.099) 5.850 0.962 ( 0.063 1.096 -2.573) 2.797 1.094 ( 1.734 2.185 -1.251) 3.057 1.151 ( 5.032 1.894 -0.135) 5.379 1.299 ( -3.438 3.660 -5.242) 7.259 1.412 ( 1.689 0.908 5.522) 5.845 1.722 ( -0.076 1.721 0.591) 1.822 1.874 ( 1.600 -4.339 2.358) 5.191 2.048 ( -2.836 4.986 9.288) 10.916 2.148 ( -4.404 1.514 -6.437) 7.945 2.173 ( -1.340 -0.711 -0.695) 1.669 2.572 ( -6.028 3.520 -0.243) 6.985 3.121 ( 9.348 -6.731 -4.436) 12.344 3.305 ( 2.374 -7.960 1.207) 8.393 3.626 ( 3.145 -6.070 -4.338) 8.096 3.848 ( -0.111 -0.708 -9.387) 9.414 4.020 ( 0.710 0.148 2.887) 2.977 4.166 ( -0.274 5.441 2.997) 6.218 4.537 ( 2.189 0.741 0.670) 2.407 4.834 ( -7.076 0.798 1.033) 7.195 4.931 ( 1.292 0.437 -0.931) 1.651 5.038 ( 1.834 0.921 -0.385) 2.088 5.233 ( 0.191 -0.129 2.520) 2.530 6.722 ( -2.066 -1.998 3.250) 4.339 6.951 ( 0.573 1.664 -7.590) 7.791 7.368 ( -1.912 -3.921 -0.532) 4.395 7.385 ( 4.628 -9.468 0.410) 10.546 8.045 ( 1.406 8.314 2.572) 8.816 8.122 ( -2.239 5.526 1.201) 6.082 ======================= Grid point 152 (85/125) ======================= q-point: (-0.33 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -2.483 -6.089 3.400) 7.403 0.810 ( 1.184 -8.062 0.318) 8.154 0.959 ( -0.673 2.074 -1.119) 2.451 1.158 ( 3.964 1.531 -1.505) 4.508 1.215 ( -1.390 3.517 -3.683) 5.279 1.292 ( 4.146 3.855 -2.439) 6.165 1.440 ( -2.563 -0.342 4.948) 5.582 1.775 ( 2.325 2.165 2.753) 4.204 1.851 ( 1.128 -7.346 2.239) 7.762 1.984 ( -9.969 -1.997 0.733) 10.193 2.126 ( -0.330 0.437 -1.733) 1.817 2.168 ( -0.102 4.639 3.735) 5.957 2.516 ( -4.960 6.031 -1.524) 7.956 3.094 ( 5.067 -11.865 -15.473) 20.146 3.262 ( 0.371 -9.919 8.265) 12.916 3.612 ( 1.913 0.436 -4.689) 5.083 3.787 ( 2.061 -0.713 -12.480) 12.669 4.056 ( 0.108 2.477 2.455) 3.489 4.257 ( 2.933 3.703 4.412) 6.464 4.590 ( 2.139 0.637 1.293) 2.579 4.709 ( -9.248 2.875 -0.996) 9.736 4.957 ( 2.000 -0.045 -0.629) 2.097 5.089 ( 3.281 1.554 -0.070) 3.631 5.245 ( -1.289 -1.117 4.377) 4.698 6.682 ( -1.450 -3.868 3.046) 5.132 6.900 ( 0.499 -3.867 -8.891) 9.708 7.307 ( 1.028 3.535 -7.927) 8.740 7.426 ( 4.277 -8.080 8.391) 12.409 8.126 ( -0.734 3.135 2.945) 4.363 8.164 ( -2.604 10.308 0.814) 10.663 ======================= Grid point 153 (86/125) ======================= q-point: (-0.22 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( -0.868 -9.226 0.801) 9.301 0.758 ( 2.021 -9.987 0.298) 10.193 0.974 ( 0.360 1.928 1.229) 2.314 1.167 ( 0.074 -0.002 -3.843) 3.844 1.251 ( 0.626 4.463 -0.321) 4.518 1.369 ( -0.995 2.502 1.064) 2.895 1.425 ( 1.025 -0.206 2.533) 2.740 1.749 ( -6.981 -3.457 1.173) 7.878 1.785 ( -1.495 -6.222 -4.915) 8.068 1.921 ( 2.673 0.513 6.660) 7.194 2.071 ( -0.791 -3.814 -2.079) 4.415 2.241 ( 2.627 1.695 -0.268) 3.138 2.506 ( -3.377 5.055 0.290) 6.086 2.940 ( 1.198 -8.724 -12.118) 14.980 3.237 ( 1.081 -7.436 5.636) 9.393 3.611 ( -1.295 3.203 -4.630) 5.777 3.751 ( 3.641 -1.946 -11.323) 12.052 4.094 ( -0.867 3.703 2.054) 4.323 4.371 ( 2.595 3.791 4.020) 6.105 4.542 ( -7.525 1.026 0.445) 7.608 4.690 ( 3.613 2.916 -0.826) 4.716 4.980 ( 1.177 -0.093 -0.495) 1.280 5.172 ( 4.066 0.670 0.760) 4.191 5.205 ( -4.945 -0.942 3.818) 6.319 6.636 ( -1.440 -3.897 1.394) 4.382 6.815 ( 2.728 -7.857 -6.937) 10.830 7.342 ( 1.654 5.910 -5.683) 8.364 7.471 ( 3.929 -4.302 2.440) 6.316 8.144 ( -4.316 5.713 5.234) 8.869 8.217 ( -1.390 6.466 0.708) 6.652 ======================= Grid point 154 (87/125) ======================= q-point: (-0.11 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 4.300 -9.672 0.583) 10.601 0.686 ( 1.868 -9.335 -3.095) 10.011 1.017 ( 0.992 1.067 2.497) 2.890 1.138 ( -0.051 -1.120 -3.415) 3.594 1.272 ( -1.915 3.448 0.553) 3.982 1.379 ( 1.239 -1.887 4.464) 5.003 1.441 ( -3.620 2.199 1.139) 4.386 1.596 ( -5.749 -0.097 -1.203) 5.874 1.762 ( 8.875 -9.251 -1.490) 12.906 1.951 ( -1.012 -0.822 -0.987) 1.636 2.057 ( 3.126 -3.649 1.488) 5.030 2.318 ( 6.511 0.281 1.166) 6.620 2.458 ( -2.746 -2.992 -3.369) 5.277 2.847 ( 0.170 -1.548 -9.353) 9.482 3.242 ( 0.182 -1.515 9.137) 9.264 3.562 ( -4.462 3.078 -6.948) 8.812 3.708 ( 0.948 -4.095 -6.273) 7.551 4.120 ( -1.975 4.033 1.834) 4.850 4.420 ( -2.190 6.409 -3.156) 7.472 4.508 ( 0.582 1.366 3.980) 4.248 4.782 ( 3.241 0.635 1.533) 3.641 4.993 ( 0.841 0.300 -0.122) 0.901 5.080 ( -6.771 -2.440 0.566) 7.219 5.268 ( 3.201 1.237 1.618) 3.794 6.592 ( 0.297 -3.807 1.286) 4.030 6.754 ( 3.433 -8.390 -5.253) 10.477 7.374 ( -2.122 5.964 -2.994) 7.003 7.477 ( 1.274 -2.677 -4.432) 5.332 8.182 ( -2.032 5.307 6.701) 8.787 8.254 ( -1.065 5.309 1.173) 5.540 ======================= Grid point 184 (88/125) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( -0.000 0.000 12.096) 12.096 0.473 ( -0.000 0.000 12.096) 12.096 0.960 ( -0.000 0.000 2.032) 2.032 1.179 ( -0.000 0.000 5.901) 5.901 1.229 ( -0.000 0.000 17.632) 17.632 1.342 ( 0.000 -0.000 -6.623) 6.623 1.342 ( 0.000 -0.000 -6.623) 6.623 1.661 ( -0.000 0.000 3.147) 3.147 1.661 ( -0.000 0.000 3.147) 3.147 1.866 ( -0.000 0.000 1.529) 1.529 1.866 ( -0.000 0.000 1.529) 1.529 2.492 ( -0.000 0.000 6.248) 6.248 2.492 ( -0.000 0.000 6.248) 6.248 3.365 ( 0.000 -0.000 -6.427) 6.427 3.365 ( 0.000 -0.000 -6.427) 6.427 3.425 ( -0.000 0.000 2.480) 2.480 4.000 ( 0.000 -0.000 -1.544) 1.544 4.212 ( 0.000 -0.000 -3.575) 3.575 4.561 ( 0.000 0.000 0.228) 0.228 4.561 ( -0.000 -0.000 0.228) 0.228 4.828 ( -0.000 0.000 1.272) 1.272 4.828 ( -0.000 0.000 1.272) 1.272 4.957 ( 0.000 -0.000 -3.098) 3.098 5.129 ( -0.000 0.000 0.998) 0.998 6.580 ( -0.000 0.000 4.980) 4.980 6.580 ( -0.000 0.000 4.980) 4.980 7.255 ( 0.000 -0.000 -4.798) 4.798 7.255 ( 0.000 -0.000 -4.798) 4.798 8.221 ( 0.000 -0.000 -2.946) 2.946 9.047 ( -0.000 0.000 1.451) 1.451 ======================= Grid point 185 (89/125) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 4.186 1.498 10.386) 11.297 0.646 ( 5.747 2.869 10.211) 12.064 0.965 ( -0.025 0.294 -0.695) 0.755 1.191 ( -0.671 1.334 -0.551) 1.591 1.209 ( -4.423 -0.823 0.003) 4.499 1.312 ( 0.168 -0.320 -4.664) 4.678 1.485 ( 7.962 1.196 11.230) 13.818 1.630 ( -1.918 -2.313 4.024) 5.022 1.738 ( -0.150 4.200 2.900) 5.106 1.890 ( 5.299 1.208 1.025) 5.531 1.947 ( 4.000 2.856 0.722) 4.968 2.421 ( -3.903 -0.557 5.498) 6.765 2.663 ( 5.373 2.701 6.764) 9.050 3.105 ( -9.925 -5.056 -8.395) 13.947 3.371 ( -3.439 -5.944 5.535) 8.820 3.492 ( 2.198 3.859 -2.094) 4.910 3.882 ( -5.440 -2.610 2.045) 6.370 4.146 ( -2.951 -1.621 -4.100) 5.305 4.549 ( -2.138 0.364 0.924) 2.358 4.602 ( 2.880 -3.275 0.617) 4.405 4.815 ( -3.759 4.821 1.344) 6.259 4.906 ( 5.307 -1.346 -1.693) 5.731 4.944 ( 1.240 1.151 -6.419) 6.638 5.136 ( 0.612 0.035 1.745) 1.850 6.547 ( -2.090 -1.018 3.847) 4.495 6.721 ( 5.719 2.932 7.011) 9.511 7.163 ( 0.552 -3.951 -6.796) 7.881 7.361 ( 6.269 6.041 -4.215) 9.672 8.189 ( -1.300 -0.512 -3.063) 3.367 8.894 ( -13.485 -6.588 4.017) 15.536 ======================= Grid point 186 (90/125) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 4.728 2.482 7.040) 8.836 0.813 ( 5.497 0.529 7.270) 9.130 0.962 ( -0.309 1.085 -0.399) 1.197 1.136 ( -1.979 0.356 -1.937) 2.792 1.221 ( 1.696 1.370 -0.363) 2.210 1.269 ( -2.335 1.374 -4.439) 5.200 1.506 ( -6.285 -4.421 1.915) 7.919 1.655 ( 2.792 0.215 4.355) 5.178 1.859 ( 5.963 1.720 2.826) 6.819 1.976 ( 3.844 0.625 1.632) 4.222 2.093 ( 6.680 5.329 0.462) 8.558 2.410 ( -2.903 2.451 3.734) 5.327 2.704 ( -6.371 0.062 -7.139) 9.569 2.960 ( 2.055 -1.449 6.566) 7.031 3.303 ( -3.406 -6.811 11.911) 14.137 3.485 ( -2.358 0.021 -1.027) 2.572 3.867 ( 0.386 1.688 2.037) 2.674 4.046 ( -3.682 -1.769 -4.212) 5.868 4.500 ( -4.513 0.722 -0.579) 4.606 4.583 ( 0.286 -6.415 1.397) 6.571 4.799 ( -3.625 2.602 0.347) 4.475 4.929 ( 0.827 3.156 -5.484) 6.381 4.960 ( 4.196 -2.166 -1.590) 4.982 5.179 ( 2.550 0.992 0.712) 2.827 6.544 ( -0.421 0.372 3.089) 3.140 6.876 ( 4.383 2.194 4.796) 6.857 7.121 ( 3.881 -4.134 -4.902) 7.496 7.495 ( 5.418 4.765 -1.319) 7.335 8.138 ( -1.893 -0.240 -2.931) 3.497 8.598 ( -16.271 -6.692 2.527) 17.774 ======================= Grid point 187 (91/125) ======================= q-point: ( 0.56 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 2.391 1.462 2.955) 4.073 0.891 ( -0.779 0.265 3.744) 3.834 1.010 ( 4.541 0.072 4.103) 6.121 1.113 ( -0.118 0.559 -2.722) 2.782 1.213 ( -2.393 0.283 -3.035) 3.875 1.235 ( -2.159 -1.098 -0.180) 2.428 1.415 ( 0.048 0.832 1.064) 1.351 1.710 ( 0.772 1.728 -0.490) 1.955 1.893 ( 0.123 -2.181 -2.021) 2.976 2.081 ( 5.200 -2.252 4.428) 7.192 2.204 ( 2.833 3.245 -5.093) 6.670 2.391 ( -5.448 3.392 1.016) 6.498 2.513 ( -4.291 -3.243 -10.617) 11.902 3.097 ( -0.876 6.476 15.434) 16.760 3.287 ( 1.877 -8.630 12.029) 14.923 3.463 ( 0.784 -0.574 1.885) 2.121 3.850 ( -5.663 -0.389 -1.054) 5.773 3.984 ( 0.037 0.502 -0.968) 1.092 4.411 ( -4.147 -0.162 -4.179) 5.890 4.546 ( 0.006 -3.858 2.979) 4.875 4.748 ( -2.902 -0.030 -2.102) 3.584 4.944 ( 1.214 1.764 -3.075) 3.747 5.014 ( 3.952 -0.919 0.945) 4.166 5.230 ( 1.717 1.818 -0.685) 2.593 6.584 ( 1.461 2.393 3.080) 4.166 6.932 ( 1.689 -0.165 -4.495) 4.805 7.161 ( 4.857 -3.793 3.648) 7.161 7.605 ( 1.883 2.743 5.148) 6.130 8.097 ( -1.147 0.916 -2.607) 2.992 8.291 ( -12.843 -4.959 -4.101) 14.365 ======================= Grid point 188 (92/125) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -1.147 0.764 -1.734) 2.215 0.894 ( -2.244 -0.244 6.741) 7.109 1.078 ( -1.827 -1.314 -4.232) 4.793 1.108 ( 3.649 -2.154 3.471) 5.477 1.165 ( -1.335 -0.550 0.519) 1.534 1.206 ( 1.687 1.016 0.091) 1.972 1.498 ( 4.395 0.946 0.764) 4.560 1.690 ( -2.659 4.323 -6.853) 8.528 1.866 ( 0.044 -1.401 0.517) 1.494 2.108 ( -1.050 -2.373 -1.106) 2.821 2.197 ( -1.454 2.087 -6.034) 6.548 2.312 ( -2.812 -2.806 -0.832) 4.058 2.408 ( -0.098 -0.716 -7.736) 7.770 3.154 ( -8.686 1.108 16.520) 18.697 3.374 ( 5.118 -0.910 9.275) 10.633 3.526 ( 5.053 -2.925 4.781) 7.546 3.699 ( -9.142 -1.984 -0.239) 9.358 4.003 ( 0.836 1.531 -0.223) 1.759 4.337 ( -0.864 0.023 -4.908) 4.984 4.546 ( -0.386 0.713 2.156) 2.303 4.687 ( -1.274 -2.236 -2.589) 3.651 4.962 ( 0.987 0.451 -0.745) 1.316 5.073 ( 3.886 -1.297 0.839) 4.181 5.257 ( -0.188 2.722 -1.689) 3.209 6.663 ( 1.272 3.701 3.297) 5.118 6.915 ( 2.261 -1.637 -6.340) 6.927 7.204 ( 1.282 -5.422 7.056) 8.990 7.646 ( -5.937 0.794 10.909) 12.445 8.069 ( -1.273 1.696 -11.202) 11.401 8.105 ( 0.484 -0.399 -3.142) 3.204 ======================= Grid point 189 (93/125) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -4.350 -1.372 0.229) 4.567 0.889 ( -2.881 0.252 2.527) 3.841 0.981 ( -1.710 -4.063 -3.918) 5.898 1.135 ( 0.580 0.939 1.180) 1.616 1.187 ( 3.319 -2.172 1.987) 4.436 1.283 ( 4.274 1.639 1.428) 4.796 1.493 ( -1.049 -3.218 -4.082) 5.303 1.709 ( -1.891 10.686 -1.284) 10.928 1.857 ( -1.075 -0.786 1.411) 1.941 2.019 ( -2.982 -1.315 -8.722) 9.311 2.140 ( -3.991 -1.989 1.452) 4.690 2.241 ( 1.055 -5.858 -1.490) 6.136 2.415 ( 3.631 5.064 -6.605) 9.080 3.070 ( -10.272 -5.474 15.111) 19.074 3.437 ( -7.478 -5.337 -1.964) 9.395 3.512 ( 2.085 5.020 1.091) 5.544 3.679 ( 2.964 -4.569 14.839) 15.807 4.040 ( 1.922 2.434 -1.114) 3.295 4.329 ( 2.368 1.300 -4.108) 4.917 4.553 ( -3.435 5.307 -1.071) 6.412 4.651 ( 2.841 -4.435 -0.300) 5.276 4.974 ( 0.683 -0.472 0.374) 0.911 5.130 ( 4.452 -1.881 0.066) 4.834 5.249 ( -2.730 3.287 -2.641) 5.023 6.695 ( -2.516 1.792 0.426) 3.118 6.897 ( -0.117 -4.619 0.919) 4.711 7.222 ( 2.334 -2.474 7.425) 8.167 7.571 ( -6.425 -1.948 3.711) 7.671 8.068 ( 3.984 5.365 -9.105) 11.294 8.137 ( 3.227 1.641 -2.053) 4.162 ======================= Grid point 194 (94/125) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -0.432 2.570 11.008) 11.312 0.695 ( -0.478 3.304 10.933) 11.431 0.960 ( 0.479 -0.104 -0.974) 1.090 1.183 ( 0.886 0.080 -1.382) 1.643 1.232 ( 2.399 -0.591 -2.899) 3.809 1.271 ( -0.923 -0.407 -6.230) 6.311 1.553 ( -3.495 4.853 14.698) 15.868 1.673 ( -1.846 -3.011 3.668) 5.092 1.757 ( 5.050 3.687 2.716) 6.818 1.866 ( -1.616 1.255 0.393) 2.084 1.952 ( -0.043 5.014 -0.016) 5.014 2.435 ( 1.617 -6.199 6.497) 9.124 2.708 ( 0.147 4.385 4.424) 6.230 3.047 ( -0.295 -9.984 -4.960) 11.152 3.400 ( -3.491 -2.234 3.194) 5.233 3.531 ( 2.812 10.570 -2.522) 11.225 3.880 ( 0.341 -7.541 1.321) 7.663 4.123 ( 0.056 -3.105 -4.547) 5.506 4.510 ( 0.450 -4.938 2.584) 5.592 4.648 ( -3.026 2.346 1.212) 4.016 4.800 ( 3.995 -2.031 -0.248) 4.489 4.912 ( -2.314 5.606 -2.091) 6.416 4.915 ( 0.566 1.158 -5.275) 5.430 5.141 ( -0.138 -0.076 1.305) 1.315 6.584 ( 0.213 -1.698 4.484) 4.800 6.766 ( -0.256 7.196 7.630) 10.491 7.129 ( -3.748 -1.001 -7.772) 8.687 7.320 ( 2.404 7.682 -4.618) 9.280 8.168 ( 0.189 -1.910 -2.855) 3.440 8.912 ( 0.793 -14.792 3.468) 15.214 ======================= Grid point 195 (95/125) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 2.178 3.131 8.567) 9.378 0.791 ( 2.537 0.148 8.057) 8.448 0.971 ( 0.818 0.516 0.640) 1.159 1.176 ( -3.159 0.627 -3.375) 4.665 1.210 ( 1.456 2.390 -1.401) 3.130 1.261 ( 0.925 0.394 -3.698) 3.833 1.574 ( -5.578 -4.032 3.948) 7.935 1.662 ( 0.437 1.895 3.936) 4.390 1.805 ( 2.266 -1.370 1.224) 2.917 1.937 ( 3.162 0.697 1.081) 3.413 2.037 ( 5.137 4.860 0.134) 7.073 2.465 ( 1.282 -1.298 5.359) 5.661 2.697 ( -1.933 -6.199 -7.565) 9.970 2.988 ( 0.207 2.742 7.977) 8.438 3.357 ( -2.984 -1.103 6.304) 7.062 3.592 ( -5.185 4.755 0.734) 7.073 3.861 ( 2.908 0.567 0.136) 2.966 4.043 ( -2.062 -3.237 -4.802) 6.148 4.495 ( 2.038 -7.440 3.273) 8.380 4.585 ( -5.211 -1.611 -0.077) 5.455 4.840 ( 2.898 -1.395 -1.596) 3.591 4.900 ( -1.348 4.154 -6.653) 7.958 4.923 ( 0.087 2.841 0.181) 2.848 5.159 ( 1.474 0.186 1.362) 2.016 6.589 ( -1.334 0.116 4.320) 4.523 6.900 ( 1.148 5.963 4.264) 7.420 7.034 ( 0.212 -0.319 -3.662) 3.682 7.437 ( 5.598 6.585 -3.852) 9.463 8.128 ( -0.460 -2.087 -2.638) 3.395 8.717 ( -8.307 -15.274 2.469) 17.561 ======================= Grid point 196 (96/125) ======================= q-point: ( 0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 1.865 1.147 1.491) 2.649 0.885 ( 3.954 -0.535 5.954) 7.167 0.999 ( -0.015 0.279 3.831) 3.841 1.131 ( -1.489 1.661 -1.307) 2.586 1.230 ( -1.779 -0.076 -3.999) 4.377 1.258 ( -0.003 2.356 -0.095) 2.358 1.442 ( -4.287 -3.953 1.490) 6.019 1.684 ( 0.995 -0.755 -2.799) 3.065 1.837 ( 2.065 -3.424 0.171) 4.002 2.011 ( 4.883 -0.678 3.836) 6.246 2.137 ( 3.748 0.289 -2.269) 4.391 2.490 ( -1.599 0.101 3.038) 3.435 2.514 ( -6.002 -1.429 -11.040) 12.647 3.145 ( 6.521 0.183 11.857) 13.533 3.363 ( -3.460 3.073 10.624) 11.588 3.520 ( -5.909 1.995 1.213) 6.354 3.912 ( -2.437 0.239 -1.097) 2.684 3.972 ( 1.376 0.778 -2.483) 2.944 4.427 ( -3.105 -7.327 -3.950) 8.884 4.506 ( -0.131 -3.022 3.225) 4.422 4.823 ( -4.122 2.482 -2.080) 5.242 4.895 ( 2.203 0.621 -3.199) 3.933 4.972 ( 2.337 1.569 0.748) 2.913 5.203 ( 2.541 0.449 0.353) 2.604 6.615 ( 0.527 1.899 4.380) 4.803 6.894 ( -0.916 0.594 -7.155) 7.237 7.129 ( 2.819 4.037 7.884) 9.295 7.573 ( 6.591 4.291 -0.636) 7.890 8.089 ( -0.228 -1.334 -2.268) 2.641 8.407 ( -12.461 -13.510 -1.525) 18.442 ======================= Grid point 197 (97/125) ======================= q-point: ( 0.67 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 1.083 1.033 -2.039) 2.529 0.970 ( 2.009 -0.342 4.122) 4.598 0.997 ( -1.148 -3.109 2.607) 4.217 1.130 ( -1.629 1.003 -0.158) 1.919 1.166 ( -1.290 -1.541 -1.386) 2.441 1.217 ( -2.266 -1.432 1.118) 2.905 1.448 ( 2.893 0.392 -0.144) 2.923 1.658 ( 2.081 0.393 -7.804) 8.086 1.844 ( 1.709 -1.887 2.833) 3.809 2.093 ( 2.870 -1.387 2.267) 3.912 2.146 ( 1.876 -3.633 -2.244) 4.664 2.325 ( -7.206 0.991 -11.612) 13.702 2.480 ( -4.305 3.384 1.091) 5.583 3.251 ( 2.046 -9.993 11.929) 15.695 3.450 ( -0.093 8.121 1.251) 8.217 3.498 ( -1.613 2.581 11.695) 12.085 3.806 ( -6.258 -2.487 -0.924) 6.797 4.011 ( 0.331 2.034 0.436) 2.106 4.288 ( -1.080 -4.839 -7.083) 8.646 4.523 ( 2.391 -2.551 3.130) 4.693 4.758 ( -5.662 4.298 -2.243) 7.454 4.924 ( 2.458 -0.605 -0.958) 2.706 5.021 ( 2.185 -0.316 1.053) 2.446 5.247 ( 2.184 0.809 -1.141) 2.594 6.701 ( 2.794 3.770 5.239) 7.033 6.840 ( -0.285 -0.349 -7.261) 7.275 7.225 ( -0.822 1.801 8.103) 8.342 7.723 ( 5.032 2.166 5.367) 7.669 8.063 ( -7.387 -8.461 -8.083) 13.838 8.076 ( -1.864 -1.004 -2.944) 3.626 ======================= Grid point 198 (98/125) ======================= q-point: (-0.22 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -1.107 2.237 -3.556) 4.345 0.937 ( -2.478 -2.054 3.533) 4.779 0.960 ( -3.119 -4.492 -3.227) 6.349 1.106 ( 2.741 -2.052 1.610) 3.783 1.168 ( -0.355 0.291 3.261) 3.293 1.225 ( 3.346 -1.802 1.211) 3.988 1.461 ( 0.685 -0.203 -2.989) 3.073 1.713 ( 4.620 4.522 -5.030) 8.191 1.891 ( 1.268 0.297 4.998) 5.165 2.064 ( -3.632 -1.793 -2.581) 4.803 2.150 ( 1.923 -0.443 -2.037) 2.836 2.162 ( -4.449 0.009 -8.727) 9.796 2.453 ( -3.081 5.319 0.256) 6.152 3.207 ( -4.143 -10.653 13.385) 17.601 3.453 ( -1.160 -1.841 -7.598) 7.903 3.588 ( -4.661 3.557 9.037) 10.772 3.715 ( -0.929 -2.468 10.866) 11.181 4.029 ( 0.625 1.447 -0.900) 1.815 4.235 ( 3.410 -2.181 -6.519) 7.673 4.564 ( 3.090 -2.086 1.987) 4.224 4.702 ( -5.731 7.092 -1.946) 9.323 4.947 ( 1.699 -1.174 0.071) 2.066 5.056 ( 2.632 -1.561 0.816) 3.167 5.268 ( 0.585 0.907 -2.738) 2.943 6.761 ( -3.316 2.213 -3.272) 5.157 6.846 ( 4.688 -0.293 4.641) 6.603 7.249 ( -2.079 -0.375 8.275) 8.540 7.662 ( -9.439 -8.989 -1.431) 13.113 7.986 ( 7.559 5.703 -5.216) 10.811 8.089 ( 2.005 1.132 -2.312) 3.263 ======================= Grid point 203 (99/125) ======================= q-point: ( 0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -2.048 3.020 7.614) 8.443 0.835 ( -4.361 2.706 9.789) 11.053 0.935 ( 0.168 -1.457 -1.468) 2.075 1.134 ( 2.101 -0.038 -3.104) 3.749 1.215 ( -0.187 1.897 -0.230) 1.920 1.231 ( 0.402 -0.995 -3.158) 3.336 1.599 ( 6.035 -4.097 2.446) 7.694 1.712 ( 3.589 0.406 1.931) 4.096 1.811 ( -8.652 3.337 6.117) 11.109 1.941 ( -4.950 1.834 0.947) 5.363 2.036 ( -3.467 5.272 -0.636) 6.342 2.387 ( 1.081 -5.794 4.549) 7.446 2.656 ( 3.032 -7.709 -4.477) 9.417 3.036 ( -0.762 3.640 6.947) 7.880 3.441 ( 0.632 -1.736 8.841) 9.032 3.542 ( 5.273 9.098 -3.826) 11.189 3.837 ( -1.593 -2.257 0.717) 2.854 4.039 ( 2.305 -3.590 -4.650) 6.310 4.464 ( 0.527 -6.584 0.972) 6.676 4.681 ( 3.411 0.314 -0.225) 3.432 4.757 ( -2.580 -2.820 2.678) 4.667 4.873 ( 1.096 0.898 -4.977) 5.174 4.984 ( -1.602 5.765 -2.347) 6.427 5.158 ( -1.300 0.025 0.223) 1.319 6.580 ( 1.684 -0.249 4.145) 4.481 6.896 ( -1.237 5.635 3.299) 6.646 7.152 ( -2.622 4.604 -4.327) 6.840 7.387 ( -5.447 6.107 -4.647) 9.411 8.117 ( 0.936 -3.047 -2.205) 3.876 8.685 ( 9.532 -17.422 4.010) 20.260 ======================= Grid point 204 (100/125) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 1.196 1.591 7.905) 8.152 0.835 ( -3.578 0.888 6.238) 7.245 0.949 ( 2.197 0.315 1.348) 2.597 1.169 ( 3.696 1.679 -3.718) 5.504 1.205 ( -1.441 1.030 -2.734) 3.257 1.243 ( 0.610 2.360 -0.277) 2.454 1.621 ( -0.432 -5.717 2.576) 6.286 1.725 ( -1.462 -2.600 -4.283) 5.219 1.766 ( -2.330 0.489 5.772) 6.244 1.910 ( -0.082 -0.281 2.435) 2.453 2.050 ( -0.269 4.909 0.192) 4.921 2.410 ( 4.214 -4.984 3.908) 7.607 2.596 ( 1.030 -6.102 -4.893) 7.889 3.089 ( -1.958 3.362 8.245) 9.117 3.473 ( -2.906 5.336 5.955) 8.507 3.699 ( 0.797 8.863 -1.724) 9.064 3.797 ( 2.283 -1.426 -0.898) 2.838 3.993 ( 0.153 -4.256 -4.726) 6.362 4.412 ( 0.805 -8.768 2.021) 9.034 4.655 ( -5.312 -2.567 1.062) 5.995 4.746 ( 4.370 -2.587 -0.917) 5.160 4.894 ( 1.361 3.087 -3.660) 4.978 4.990 ( -2.221 4.968 -1.639) 5.684 5.151 ( 0.228 -0.389 0.913) 1.018 6.626 ( 0.382 0.263 4.369) 4.393 6.944 ( -0.545 2.965 -6.333) 7.014 7.099 ( -4.009 6.478 5.153) 9.197 7.414 ( 1.755 7.949 -4.258) 9.187 8.087 ( 0.555 -3.247 -1.493) 3.616 8.618 ( 1.351 -19.828 2.705) 20.057 ======================= Grid point 205 (101/125) ======================= q-point: ( 0.56 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -0.507 -1.145 0.959) 1.577 0.879 ( 1.016 0.753 6.401) 6.525 1.010 ( 2.046 1.133 3.280) 4.028 1.172 ( -2.203 1.925 -1.943) 3.512 1.215 ( 1.090 0.601 -3.098) 3.339 1.277 ( 1.189 4.095 -0.259) 4.272 1.504 ( -7.267 -7.373 3.072) 10.798 1.627 ( -0.479 -4.489 -6.590) 7.988 1.794 ( 1.173 -1.063 3.613) 3.945 1.946 ( 3.940 -1.452 2.698) 4.991 2.106 ( 0.602 2.697 0.363) 2.787 2.436 ( 2.883 -7.310 0.823) 7.901 2.534 ( -0.381 0.217 -4.160) 4.184 3.149 ( 0.513 1.001 8.268) 8.344 3.526 ( -3.868 10.187 2.112) 11.100 3.655 ( -5.612 -0.174 3.927) 6.851 3.909 ( 2.406 -1.778 -5.520) 6.279 3.926 ( 2.205 4.258 -2.086) 5.229 4.342 ( 0.272 -10.114 0.280) 10.122 4.542 ( -4.762 -3.166 1.277) 5.859 4.794 ( 4.409 -1.617 -0.883) 4.778 4.916 ( -0.809 4.077 -3.654) 5.534 4.992 ( -1.622 3.189 1.500) 3.879 5.167 ( 1.698 -0.534 0.540) 1.860 6.652 ( -0.485 0.572 4.285) 4.351 6.876 ( -1.478 1.918 -9.230) 9.542 7.228 ( 1.205 9.207 10.294) 13.863 7.501 ( 4.282 4.868 -3.567) 7.399 8.060 ( 0.291 -2.209 -0.944) 2.420 8.397 ( -5.885 -19.244 -0.682) 20.135 ======================= Grid point 206 (102/125) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 1.076 0.398 -1.657) 2.015 0.927 ( 1.423 -1.931 4.390) 5.003 1.049 ( -0.779 0.281 1.192) 1.452 1.157 ( -0.495 2.211 -0.972) 2.465 1.181 ( -2.483 -1.455 -0.208) 2.885 1.267 ( -6.851 -4.277 1.543) 8.223 1.397 ( 2.381 -1.254 -1.806) 3.241 1.582 ( 2.572 1.485 -5.056) 5.863 1.823 ( 1.461 -1.542 4.050) 4.573 2.024 ( 4.738 -2.188 2.918) 5.979 2.095 ( -1.679 -1.711 -1.855) 3.031 2.373 ( -2.827 -0.773 -6.025) 6.700 2.542 ( 0.508 0.346 1.530) 1.649 3.207 ( 0.961 -3.930 8.825) 9.708 3.490 ( -3.877 3.005 -7.912) 9.309 3.682 ( -2.201 5.642 12.555) 13.940 3.830 ( -1.827 -3.414 -3.608) 5.292 4.017 ( 2.470 3.716 -3.043) 5.401 4.225 ( -2.946 -7.489 -2.232) 8.352 4.492 ( 0.403 -2.111 2.224) 3.093 4.843 ( 2.196 0.403 -0.203) 2.241 4.895 ( -2.615 3.233 -2.605) 4.907 5.016 ( -0.275 1.058 2.655) 2.872 5.199 ( 2.697 -0.485 -0.708) 2.830 6.692 ( 2.505 0.098 2.953) 3.874 6.839 ( -1.224 4.087 -5.608) 7.046 7.364 ( -3.357 7.412 10.121) 12.986 7.627 ( 9.329 2.489 -1.428) 9.761 8.033 ( -2.665 -5.497 -3.710) 7.147 8.089 ( -6.493 -11.545 -2.226) 13.431 ======================= Grid point 207 (103/125) ======================= q-point: (-0.22 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 1.297 1.964 -4.228) 4.839 0.931 ( -0.079 -2.889 1.030) 3.068 1.019 ( -4.922 -1.564 3.185) 6.068 1.071 ( -1.808 -3.586 -0.385) 4.035 1.162 ( -0.460 -4.223 -0.685) 4.303 1.211 ( 1.301 3.042 3.746) 4.998 1.414 ( 2.191 -0.497 -3.667) 4.301 1.664 ( 3.685 5.164 -2.585) 6.851 1.879 ( 3.191 0.084 4.361) 5.405 2.022 ( -1.072 -2.579 -4.058) 4.926 2.090 ( 3.646 -0.861 1.437) 4.013 2.268 ( -6.605 1.940 -4.558) 8.256 2.549 ( -2.122 3.078 0.469) 3.768 3.198 ( -0.362 -9.262 7.314) 11.807 3.415 ( -1.527 -1.606 -5.545) 5.972 3.732 ( -4.598 -3.285 1.038) 5.745 3.783 ( -0.658 3.075 9.918) 10.405 4.041 ( -0.518 0.414 -1.180) 1.353 4.128 ( 1.130 -1.905 -4.701) 5.196 4.514 ( 2.162 -1.332 1.256) 2.833 4.842 ( -4.377 6.325 -1.716) 7.881 4.905 ( 2.510 -0.795 0.103) 2.635 5.027 ( 0.107 -1.045 2.218) 2.454 5.230 ( 2.129 -0.297 -1.840) 2.829 6.747 ( 2.451 -0.644 -2.393) 3.486 6.857 ( 0.444 4.926 2.866) 5.716 7.387 ( -6.098 3.085 8.977) 11.282 7.681 ( -8.084 -14.194 -4.100) 16.842 7.860 ( 9.319 4.433 -4.843) 11.400 8.070 ( 1.014 1.381 -0.285) 1.737 ======================= Grid point 212 (104/125) ======================= q-point: ( 0.33 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -1.671 0.243 1.101) 2.016 0.912 ( 0.162 -0.792 4.476) 4.548 1.005 ( -5.279 2.079 6.044) 8.289 1.090 ( 0.571 0.302 -4.780) 4.823 1.210 ( 0.781 -0.021 0.308) 0.840 1.250 ( -0.542 2.763 0.082) 2.817 1.450 ( 6.227 -4.731 2.114) 8.101 1.672 ( -0.077 -3.577 -1.688) 3.956 1.906 ( -0.780 0.365 -1.459) 1.694 2.078 ( -4.427 0.940 -1.376) 4.731 2.114 ( -3.395 2.557 -1.694) 4.575 2.339 ( 0.340 -5.831 2.167) 6.230 2.535 ( 2.312 -1.599 -1.610) 3.240 3.127 ( 0.225 0.821 10.582) 10.616 3.442 ( 2.540 1.631 1.185) 3.243 3.555 ( 2.951 7.938 8.423) 11.945 3.846 ( 1.116 -3.284 0.118) 3.470 3.955 ( -0.280 -1.145 -4.219) 4.381 4.380 ( 1.613 -5.870 -1.883) 6.373 4.601 ( 3.391 -3.171 0.123) 4.644 4.781 ( 1.848 2.422 0.119) 3.048 4.871 ( -3.565 -0.542 -1.605) 3.947 5.047 ( -0.975 4.944 -0.542) 5.068 5.179 ( -1.999 -1.060 -1.138) 2.532 6.591 ( 0.150 0.800 4.124) 4.203 6.920 ( 0.672 2.600 -6.110) 6.674 7.264 ( -1.255 8.949 4.937) 10.297 7.524 ( -7.859 3.474 -3.060) 9.121 8.061 ( 0.588 -3.883 -0.845) 4.017 8.358 ( 11.804 -15.620 0.907) 19.600 ======================= Grid point 213 (105/125) ======================= q-point: ( 0.44 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 0.700 -2.102 1.538) 2.697 0.931 ( -0.895 0.159 3.772) 3.880 0.990 ( -3.414 2.399 6.928) 8.087 1.097 ( 3.229 1.692 -4.389) 5.706 1.223 ( -0.209 1.154 -0.060) 1.174 1.273 ( -0.645 3.799 -0.222) 3.859 1.527 ( 6.670 -6.331 2.993) 9.671 1.602 ( 0.739 -7.522 -6.067) 9.692 1.875 ( -2.109 1.914 -0.219) 2.856 2.004 ( -7.121 -0.681 3.811) 8.105 2.085 ( -0.228 0.875 -0.724) 1.158 2.328 ( 2.237 -3.189 1.476) 4.165 2.522 ( -0.341 -3.491 0.166) 3.511 3.199 ( -1.390 2.102 8.584) 8.947 3.526 ( 5.795 5.675 -4.697) 9.373 3.731 ( 2.453 7.434 8.167) 11.313 3.813 ( -3.419 0.285 -1.744) 3.849 3.911 ( 1.297 -3.057 -4.811) 5.846 4.323 ( 0.594 -8.848 0.094) 8.869 4.629 ( 4.326 -2.421 -1.930) 5.320 4.743 ( -5.904 -2.795 2.345) 6.940 4.877 ( 2.160 3.363 -1.857) 4.407 5.051 ( -1.676 3.491 -2.766) 4.758 5.158 ( -0.319 -0.016 1.662) 1.693 6.642 ( 1.340 1.175 4.444) 4.788 6.912 ( 0.657 2.208 -9.754) 10.022 7.291 ( -7.145 5.462 5.352) 10.465 7.479 ( -1.519 9.836 -2.983) 10.390 8.037 ( 1.055 -3.906 0.781) 4.121 8.363 ( 7.416 -19.674 1.642) 21.090 ======================= Grid point 214 (106/125) ======================= q-point: ( 0.56 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 0.714 -2.365 1.237) 2.763 0.933 ( -1.595 -0.044 4.633) 4.900 1.022 ( 0.386 1.981 3.120) 3.716 1.159 ( 3.246 2.458 -3.252) 5.211 1.219 ( -1.390 1.310 -0.686) 2.029 1.287 ( 0.695 1.209 -2.077) 2.502 1.507 ( -0.931 -4.020 -4.445) 6.066 1.559 ( 1.717 -6.715 3.042) 7.569 1.857 ( -5.586 1.321 2.623) 6.311 1.912 ( -0.793 -2.409 4.189) 4.897 2.127 ( 2.527 2.074 1.163) 3.470 2.342 ( 1.219 -5.418 3.379) 6.501 2.476 ( 1.290 -3.085 -4.028) 5.235 3.236 ( -2.306 3.134 6.895) 7.917 3.659 ( 5.053 6.534 -3.178) 8.850 3.700 ( -5.571 -0.780 -8.459) 10.158 3.837 ( -0.105 0.422 0.943) 1.039 3.916 ( 2.248 4.140 -0.926) 4.801 4.248 ( 0.781 -9.424 2.536) 9.790 4.607 ( -5.766 -3.088 0.583) 6.567 4.690 ( 4.702 -2.359 -0.167) 5.263 4.928 ( 1.254 3.353 -1.659) 3.945 5.051 ( -0.381 2.813 -1.016) 3.016 5.164 ( -0.940 0.221 2.360) 2.550 6.691 ( -0.348 0.246 4.409) 4.429 6.861 ( -0.839 3.422 -10.627) 11.196 7.314 ( 1.876 5.226 2.488) 6.085 7.549 ( -2.413 9.321 2.664) 9.990 8.032 ( 0.846 -2.113 1.530) 2.742 8.239 ( 0.670 -20.774 -0.979) 20.808 ======================= Grid point 215 (107/125) ======================= q-point: ( 0.67 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.555 -0.066 0.477) 0.734 0.935 ( -0.859 -1.959 4.542) 5.021 1.046 ( 0.229 -0.099 -2.020) 2.036 1.178 ( 0.147 1.736 -0.614) 1.848 1.196 ( -1.439 -0.459 -1.397) 2.057 1.317 ( 3.494 -1.344 -4.183) 5.613 1.393 ( -9.772 -2.520 3.746) 10.764 1.548 ( 2.143 1.989 -0.627) 2.990 1.816 ( -0.444 -1.897 4.581) 4.978 1.958 ( 3.587 -1.103 3.422) 5.079 2.145 ( -4.450 0.836 0.017) 4.528 2.322 ( 2.441 -4.734 1.135) 5.446 2.487 ( 4.799 -2.389 -1.344) 5.527 3.266 ( -2.893 2.211 5.664) 6.733 3.520 ( -5.661 -1.832 -12.034) 13.425 3.745 ( 3.495 -2.969 -3.580) 5.817 3.831 ( -1.697 4.313 3.306) 5.693 3.963 ( 1.986 1.755 -6.675) 7.182 4.216 ( -0.821 -3.868 4.590) 6.058 4.502 ( -3.146 -2.760 1.662) 4.503 4.759 ( 5.519 -1.424 -0.039) 5.700 4.950 ( -1.015 2.954 -1.972) 3.694 5.077 ( -0.942 3.014 2.452) 3.998 5.160 ( 0.115 -0.765 0.681) 1.031 6.686 ( -0.801 -0.575 0.771) 1.252 6.862 ( 0.676 5.833 -4.463) 7.375 7.460 ( 9.460 3.319 -1.601) 10.152 7.594 ( -5.579 7.375 7.865) 12.139 7.985 ( -5.416 -16.339 -4.928) 17.905 8.049 ( 0.868 -2.502 2.011) 3.325 ======================= Grid point 216 (108/125) ======================= q-point: (-0.22 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 0.605 2.522 -1.386) 2.940 0.910 ( -0.382 -3.651 0.945) 3.791 1.036 ( 0.711 -0.515 0.533) 1.027 1.140 ( -2.083 -3.103 -2.169) 4.321 1.162 ( -8.938 -1.557 -0.065) 9.073 1.247 ( -0.117 2.304 5.926) 6.359 1.343 ( 1.819 -1.804 -3.608) 4.425 1.645 ( 3.794 5.697 -1.967) 7.122 1.847 ( 2.526 -1.250 3.529) 4.516 2.019 ( 0.593 -0.535 -2.256) 2.394 2.070 ( -1.380 0.859 6.323) 6.528 2.312 ( -1.137 -1.388 -1.663) 2.447 2.551 ( 4.305 -1.374 1.785) 4.859 3.193 ( -5.777 -2.942 -5.333) 8.395 3.389 ( -1.369 -4.953 -0.784) 5.198 3.706 ( 0.662 -4.371 -4.136) 6.054 3.885 ( -1.510 2.798 6.769) 7.478 3.967 ( 3.974 0.655 -9.131) 9.980 4.164 ( -4.689 -1.035 2.913) 5.616 4.485 ( 1.017 -0.800 1.371) 1.885 4.837 ( 4.839 -0.705 0.454) 4.911 4.935 ( -2.523 3.359 -1.829) 4.582 5.071 ( -3.642 -0.111 3.161) 4.823 5.185 ( 2.506 0.758 -0.485) 2.662 6.694 ( 2.091 -0.077 -0.333) 2.119 6.912 ( 0.335 5.714 -0.306) 5.732 7.558 ( -0.034 -4.238 3.006) 5.196 7.611 ( -5.821 -4.014 -5.411) 8.904 7.756 ( 2.229 0.016 1.793) 2.861 8.074 ( 0.641 1.735 1.074) 2.139 ======================= Grid point 221 (109/125) ======================= q-point: ( 0.33 0.67 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -1.013 -0.495 -1.873) 2.187 0.929 ( 0.898 -2.537 6.100) 6.667 1.057 ( -0.007 0.427 -4.866) 4.884 1.136 ( -4.296 1.851 4.060) 6.194 1.183 ( 2.746 -1.931 0.513) 3.396 1.241 ( 3.471 2.077 3.052) 5.067 1.431 ( -5.557 -1.050 0.067) 5.656 1.606 ( 0.750 -4.299 -5.589) 7.090 1.881 ( 1.325 -0.614 -1.864) 2.368 2.055 ( 0.165 -1.765 -6.971) 7.193 2.161 ( -1.641 -1.419 -1.770) 2.800 2.313 ( 0.355 -1.348 1.542) 2.079 2.494 ( 4.901 4.412 -1.938) 6.873 3.174 ( -0.661 -6.443 14.359) 15.752 3.440 ( 0.646 2.586 -1.573) 3.094 3.656 ( 3.386 6.916 6.755) 10.243 3.749 ( 3.383 -3.408 6.074) 7.743 3.961 ( -1.944 -0.373 -2.878) 3.493 4.296 ( 0.586 -3.848 -3.780) 5.426 4.529 ( 1.270 -3.167 -0.689) 3.481 4.763 ( 3.617 4.302 -0.647) 5.657 4.927 ( -3.447 -0.398 0.524) 3.509 5.104 ( -0.913 4.240 -0.123) 4.339 5.184 ( -1.930 -2.965 -2.030) 4.079 6.640 ( -1.701 0.985 3.815) 4.292 6.897 ( -0.612 2.656 -6.236) 6.806 7.374 ( 3.318 9.244 5.966) 11.491 7.646 ( -4.564 -2.682 4.669) 7.058 7.974 ( 3.256 -9.679 -4.486) 11.154 8.100 ( 3.006 -2.508 -3.592) 5.313 ======================= Grid point 222 (110/125) ======================= q-point: ( 0.44 0.67 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -0.805 -0.646 0.447) 1.125 0.953 ( 0.700 -1.997 4.253) 4.750 1.043 ( 0.491 0.717 -3.102) 3.222 1.108 ( -2.854 1.682 3.698) 4.965 1.211 ( 2.096 -0.974 -0.450) 2.355 1.320 ( -2.285 -0.257 -1.358) 2.671 1.355 ( 6.119 -6.025 0.707) 8.617 1.551 ( -2.017 1.183 -1.909) 3.019 1.888 ( 0.964 0.695 -2.223) 2.520 2.028 ( 0.337 -2.776 1.200) 3.043 2.110 ( -0.152 0.184 -3.301) 3.310 2.305 ( -1.622 -2.300 1.769) 3.324 2.542 ( -1.795 0.071 1.758) 2.513 3.237 ( 4.239 -1.578 8.284) 9.439 3.446 ( 1.442 1.746 -6.464) 6.849 3.772 ( 3.624 -1.658 2.114) 4.512 3.839 ( 0.708 4.329 4.100) 6.004 3.906 ( -2.452 2.178 -0.146) 3.283 4.232 ( 0.246 -7.159 -2.179) 7.487 4.534 ( 3.072 -1.521 -1.772) 3.858 4.832 ( -3.668 0.511 1.334) 3.936 4.867 ( 0.338 1.487 0.000) 1.525 5.077 ( -1.983 0.164 -3.846) 4.330 5.173 ( 0.780 1.231 2.028) 2.497 6.669 ( 0.372 1.855 4.088) 4.504 6.871 ( -0.402 2.547 -7.684) 8.105 7.474 ( -7.733 1.240 2.295) 8.161 7.587 ( -0.027 11.314 -1.175) 11.375 7.946 ( 6.102 -13.458 4.093) 15.334 8.101 ( 3.760 -6.566 -2.000) 7.826 ======================= Grid point 223 (111/125) ======================= q-point: ( 0.56 0.67 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -0.086 -0.206 2.793) 2.802 0.963 ( 0.005 -2.015 3.570) 4.099 1.039 ( 0.110 -0.210 -0.953) 0.982 1.132 ( 1.725 1.941 -0.295) 2.613 1.223 ( 1.334 -1.016 -4.943) 5.220 1.238 ( -0.193 -3.690 -1.958) 4.181 1.432 ( 4.655 -1.791 2.038) 5.388 1.550 ( -1.871 3.916 2.657) 5.089 1.895 ( 0.263 1.654 -1.704) 2.389 2.029 ( -3.117 -2.016 7.471) 8.343 2.088 ( -0.549 -1.173 1.479) 1.966 2.271 ( 2.969 -3.652 -2.050) 5.134 2.475 ( -5.412 -2.576 1.252) 6.123 3.337 ( 0.277 1.689 7.937) 8.119 3.470 ( 8.231 -1.540 -11.078) 13.887 3.745 ( -4.752 -0.355 -8.868) 10.067 3.830 ( 2.071 0.179 -4.460) 4.921 3.976 ( -1.530 4.686 5.464) 7.358 4.170 ( 1.725 -6.617 3.853) 7.849 4.575 ( 4.180 -0.279 -2.224) 4.743 4.716 ( -7.542 -2.746 2.257) 8.338 4.921 ( 1.984 2.394 -0.645) 3.175 5.051 ( 0.608 0.973 -2.178) 2.462 5.208 ( -0.423 1.479 2.919) 3.299 6.723 ( 0.310 0.443 5.185) 5.213 6.840 ( -0.145 4.310 -9.736) 10.648 7.350 ( -4.043 0.726 -4.223) 5.892 7.717 ( -1.408 11.444 5.380) 12.724 7.944 ( 6.357 -15.937 3.857) 17.586 8.063 ( -0.262 -4.138 -1.070) 4.282 ======================= Grid point 224 (112/125) ======================= q-point: (-0.33 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -0.202 0.095 2.785) 2.793 0.956 ( -1.224 -3.143 3.349) 4.753 1.017 ( 0.529 -2.125 -2.347) 3.210 1.165 ( 1.127 -0.396 -2.391) 2.673 1.200 ( 2.033 -0.555 -1.422) 2.542 1.239 ( 0.786 2.874 -3.861) 4.877 1.499 ( 3.831 -3.026 3.219) 5.847 1.562 ( -5.450 6.028 3.094) 8.696 1.884 ( -4.204 -0.268 0.154) 4.215 1.953 ( -2.867 -2.041 9.234) 9.882 2.160 ( 4.654 0.321 1.380) 4.865 2.290 ( 1.999 -5.165 3.493) 6.548 2.370 ( -1.135 -1.685 -3.622) 4.153 3.382 ( -2.637 3.160 6.470) 7.668 3.452 ( 0.117 -7.966 -14.645) 16.672 3.618 ( 1.249 -2.585 -7.733) 8.249 3.833 ( 2.779 1.920 -10.320) 10.859 3.976 ( -2.651 1.080 2.373) 3.719 4.225 ( 1.936 0.062 7.201) 7.457 4.564 ( -5.974 -1.798 0.330) 6.247 4.657 ( 4.705 -1.416 0.589) 4.948 4.963 ( 1.002 1.755 -0.823) 2.182 5.084 ( 2.399 2.136 -0.400) 3.237 5.212 ( -2.918 0.593 3.223) 4.388 6.712 ( -2.563 -0.700 0.343) 2.679 6.868 ( 2.273 5.775 -3.871) 7.314 7.330 ( 4.434 0.026 -5.896) 7.377 7.811 ( -4.112 9.351 7.663) 12.770 7.838 ( -0.078 -17.722 -1.614) 17.796 8.056 ( 0.168 1.422 2.620) 2.986 ======================= Grid point 225 (113/125) ======================= q-point: (-0.22 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 1.067 0.068 0.470) 1.168 0.895 ( -2.141 -3.349 -1.404) 4.216 1.021 ( 1.322 -2.022 3.073) 3.909 1.134 ( -1.268 -1.274 -2.421) 3.015 1.240 ( -0.969 4.523 -1.471) 4.854 1.252 ( 2.880 0.047 -3.694) 4.684 1.427 ( -11.176 -2.591 8.717) 14.408 1.605 ( 3.816 3.386 -2.937) 5.886 1.845 ( -0.533 -0.174 3.265) 3.313 1.990 ( 1.435 -1.376 5.071) 5.447 2.157 ( -2.260 0.108 0.766) 2.389 2.308 ( -0.657 1.273 3.172) 3.481 2.416 ( 9.020 -4.534 1.423) 10.195 3.203 ( -6.410 -5.790 -17.843) 19.824 3.396 ( -2.885 -3.176 8.363) 9.400 3.590 ( 3.716 -4.784 -6.201) 8.669 3.840 ( 4.572 1.387 -12.875) 13.732 3.972 ( -2.045 2.539 3.602) 4.859 4.253 ( -3.689 0.775 3.502) 5.145 4.489 ( -1.412 -0.894 1.969) 2.582 4.745 ( 5.968 -0.343 0.589) 6.007 4.974 ( -0.603 1.455 -1.180) 1.969 5.155 ( 0.294 0.523 0.198) 0.632 5.162 ( -2.402 1.276 3.034) 4.075 6.678 ( -0.421 -0.178 -0.489) 0.670 6.940 ( 2.012 4.174 -0.766) 4.696 7.379 ( 6.596 -5.502 -6.598) 10.831 7.629 ( -4.292 -6.840 -8.829) 11.965 7.880 ( -4.066 5.334 14.020) 15.541 8.097 ( 0.254 2.851 1.765) 3.362 ======================= Grid point 275 (114/125) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( -0.000 0.000 11.357) 11.357 0.690 ( -0.000 0.000 11.357) 11.357 0.956 ( 0.000 -0.000 -0.652) 0.652 1.180 ( 0.000 -0.000 -0.687) 0.687 1.220 ( 0.000 -0.000 -6.753) 6.753 1.220 ( 0.000 -0.000 -6.753) 6.753 1.632 ( -0.000 0.000 18.629) 18.629 1.720 ( -0.000 0.000 2.867) 2.867 1.720 ( -0.000 0.000 2.867) 2.867 1.878 ( 0.000 -0.000 -0.052) 0.052 1.878 ( 0.000 0.000 -0.052) 0.052 2.619 ( -0.000 0.000 7.372) 7.372 2.619 ( -0.000 0.000 7.372) 7.372 3.228 ( 0.000 -0.000 -8.089) 8.089 3.228 ( 0.000 -0.000 -8.089) 8.089 3.480 ( -0.000 0.000 3.272) 3.272 3.978 ( 0.000 -0.000 -0.631) 0.631 4.132 ( 0.000 -0.000 -4.864) 4.864 4.596 ( -0.000 0.000 3.369) 3.369 4.596 ( -0.000 0.000 3.369) 3.369 4.822 ( 0.000 -0.000 -1.871) 1.871 4.822 ( 0.000 -0.000 -1.871) 1.871 4.894 ( 0.000 -0.000 -3.395) 3.395 5.150 ( -0.000 0.000 1.079) 1.079 6.690 ( -0.000 0.000 6.715) 6.715 6.690 ( -0.000 0.000 6.715) 6.715 7.151 ( 0.000 -0.000 -6.360) 6.360 7.151 ( 0.000 -0.000 -6.360) 6.360 8.169 ( 0.000 -0.000 -2.435) 2.435 9.072 ( -0.000 0.000 1.120) 1.120 ======================= Grid point 276 (115/125) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 0.883 0.611 9.514) 9.575 0.825 ( 4.152 0.963 9.082) 10.033 0.956 ( -0.164 1.329 -0.022) 1.340 1.139 ( -2.534 -0.063 -5.295) 5.871 1.183 ( 1.167 0.058 -0.922) 1.488 1.217 ( 1.082 1.406 -4.911) 5.222 1.672 ( -3.699 -3.608 5.427) 7.493 1.700 ( -0.364 -2.485 3.261) 4.116 1.809 ( 2.322 2.565 4.986) 6.069 1.908 ( 3.573 2.720 0.709) 4.546 1.950 ( 5.370 2.944 0.086) 6.124 2.532 ( -5.650 -1.332 6.149) 8.456 2.740 ( -2.289 -0.411 -0.114) 2.329 3.020 ( -1.440 -2.455 1.310) 3.133 3.354 ( 6.301 0.836 -6.538) 9.118 3.524 ( 0.280 2.772 4.816) 5.564 3.901 ( -4.588 -2.437 0.360) 5.208 4.063 ( -2.888 -1.656 -4.588) 5.668 4.587 ( -4.336 1.391 3.161) 5.544 4.639 ( 2.247 -4.179 3.094) 5.665 4.809 ( -0.948 1.443 -4.013) 4.368 4.825 ( 1.090 0.835 -3.357) 3.627 4.889 ( 2.566 0.387 -1.121) 2.827 5.159 ( 0.464 0.375 0.822) 1.016 6.642 ( -3.357 -1.607 6.259) 7.282 6.842 ( 3.988 2.483 4.494) 6.501 7.048 ( 1.648 -2.871 -4.172) 5.325 7.263 ( 7.334 6.672 -6.373) 11.787 8.140 ( -1.373 -0.653 -2.068) 2.567 8.946 ( -11.611 -6.214 1.828) 13.295 ======================= Grid point 277 (116/125) ======================= q-point: ( 0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.529 0.247 2.652) 2.715 0.931 ( 2.826 -0.316 5.538) 6.225 1.000 ( 2.027 2.429 3.475) 4.700 1.084 ( -1.243 1.175 -3.801) 4.168 1.212 ( -0.112 0.310 -1.255) 1.298 1.215 ( 1.721 1.509 -0.371) 2.318 1.545 ( -7.482 -5.107 2.571) 9.417 1.696 ( -0.138 -1.013 0.371) 1.088 1.876 ( 1.766 -0.954 -0.613) 2.099 2.020 ( 6.867 1.919 2.277) 7.485 2.062 ( 2.770 4.318 -3.615) 6.276 2.477 ( -4.932 1.189 3.042) 5.915 2.557 ( -7.642 -5.578 -6.230) 11.328 3.150 ( 5.702 3.778 11.214) 13.136 3.406 ( 4.943 -0.574 -3.494) 6.080 3.540 ( -4.488 -1.963 10.024) 11.157 3.874 ( 1.509 2.392 -1.276) 3.103 3.964 ( -3.494 -1.716 -4.354) 5.841 4.487 ( -7.862 -1.875 -1.000) 8.144 4.626 ( 0.081 -5.026 2.719) 5.715 4.761 ( -2.618 0.932 -3.574) 4.527 4.859 ( 2.681 1.984 -1.489) 3.653 4.959 ( 4.462 0.509 0.538) 4.523 5.182 ( 0.995 1.364 -0.393) 1.733 6.632 ( -1.431 0.030 6.478) 6.634 6.856 ( -0.175 -0.686 -6.103) 6.144 7.137 ( 7.271 -0.635 5.666) 9.240 7.429 ( 8.773 7.876 -5.429) 12.979 8.095 ( -1.679 -0.588 -1.674) 2.443 8.634 ( -17.734 -9.185 1.300) 20.014 ======================= Grid point 278 (117/125) ======================= q-point: ( 0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -0.021 0.412 -1.360) 1.421 0.998 ( 0.890 0.669 4.980) 5.103 1.028 ( -1.001 -0.192 -4.079) 4.204 1.111 ( 3.412 1.335 2.757) 4.585 1.199 ( -0.326 -0.745 1.511) 1.715 1.240 ( -1.384 -1.219 1.214) 2.208 1.442 ( -0.600 -0.132 2.055) 2.145 1.649 ( -2.869 -1.959 -5.214) 6.266 1.875 ( 0.530 -0.568 -0.274) 0.824 2.053 ( -3.366 4.272 -9.535) 10.977 2.135 ( 4.168 -0.801 0.722) 4.305 2.395 ( -0.559 -8.132 -2.431) 8.506 2.416 ( -6.540 2.596 1.508) 7.196 3.312 ( 1.994 6.122 2.615) 6.949 3.488 ( -4.215 3.593 9.852) 11.302 3.525 ( 7.550 -8.557 8.917) 14.483 3.845 ( -4.871 -1.510 0.740) 5.153 3.949 ( 2.166 3.444 -3.020) 5.067 4.325 ( -5.250 -3.294 -4.987) 7.955 4.595 ( -1.907 -1.148 1.983) 2.981 4.704 ( -1.818 -1.493 -1.913) 3.032 4.916 ( 2.768 1.214 -0.303) 3.037 5.032 ( 3.548 -0.222 0.992) 3.690 5.206 ( 0.479 2.239 -1.898) 2.974 6.678 ( 0.191 2.461 6.836) 7.268 6.813 ( 1.660 -0.948 -6.425) 6.703 7.265 ( 4.875 -1.957 5.780) 7.811 7.625 ( 8.701 7.875 -2.998) 12.112 8.061 ( -0.923 0.118 -1.476) 1.745 8.235 ( -18.744 -10.079 -1.341) 21.324 ======================= Grid point 285 (118/125) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.129 1.088 10.445) 10.502 0.864 ( -1.663 1.048 6.275) 6.576 0.947 ( 1.650 0.171 0.061) 1.660 1.135 ( 3.070 0.019 -4.426) 5.386 1.156 ( -2.822 1.937 -4.910) 5.986 1.191 ( 0.768 2.139 -1.559) 2.756 1.706 ( -0.014 -1.732 2.470) 3.016 1.737 ( -2.520 -2.254 1.728) 3.797 1.828 ( -0.315 -0.996 4.127) 4.257 1.895 ( 1.824 3.374 3.434) 5.148 1.940 ( -0.490 4.848 -1.075) 4.990 2.556 ( 1.591 -7.802 6.414) 10.224 2.719 ( 0.494 -7.271 -2.872) 7.833 3.056 ( -1.350 3.645 5.516) 6.748 3.327 ( -1.341 9.446 -8.865) 13.024 3.563 ( 1.481 5.075 3.867) 6.550 3.894 ( 0.083 -7.077 0.459) 7.093 4.038 ( -0.015 -3.100 -4.090) 5.133 4.577 ( 1.261 -5.908 4.374) 7.458 4.688 ( -2.658 0.689 2.642) 3.810 4.767 ( 0.464 -0.987 -3.175) 3.357 4.819 ( 1.203 2.279 -4.236) 4.959 4.887 ( -0.609 3.751 -1.113) 3.960 5.160 ( 0.102 -0.105 0.727) 0.741 6.687 ( 0.321 -3.201 6.444) 7.202 6.871 ( 0.298 3.213 0.183) 3.232 7.025 ( -3.182 2.175 -0.102) 3.856 7.215 ( 2.046 8.795 -6.518) 11.137 8.127 ( 0.087 -1.861 -1.449) 2.360 8.955 ( 0.285 -12.889 1.359) 12.964 ======================= Grid point 286 (119/125) ======================= q-point: ( 0.56 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -1.988 -0.667 2.309) 3.119 0.918 ( 2.381 -0.202 6.675) 7.090 0.999 ( 2.310 1.444 0.106) 2.727 1.103 ( -2.110 2.899 -4.110) 5.454 1.183 ( 2.986 1.272 -0.719) 3.324 1.218 ( 0.391 2.437 -1.347) 2.811 1.637 ( -7.019 -4.417 2.992) 8.817 1.682 ( -0.704 -3.882 -0.583) 3.988 1.839 ( 1.299 -1.377 1.698) 2.543 1.962 ( 3.552 1.612 1.750) 4.275 2.032 ( 3.463 4.737 -0.955) 5.945 2.537 ( -2.480 -3.186 0.533) 4.072 2.570 ( -3.428 -7.602 -3.344) 8.984 3.172 ( 4.369 3.996 10.594) 12.136 3.350 ( -0.192 6.500 -6.129) 8.936 3.664 ( -1.617 4.909 5.969) 7.896 3.830 ( 1.999 -2.130 -3.537) 4.587 3.966 ( -2.091 -3.446 -2.707) 4.856 4.531 ( -2.047 -9.229 -0.332) 9.459 4.610 ( -3.935 -2.483 2.973) 5.522 4.798 ( 3.583 1.561 -1.972) 4.378 4.821 ( -1.612 2.509 -2.219) 3.718 4.932 ( 1.606 3.679 0.755) 4.085 5.171 ( 0.901 0.224 0.003) 0.928 6.693 ( -1.265 -1.288 6.678) 6.918 6.823 ( -1.239 -1.225 -7.467) 7.667 7.124 ( 2.964 7.255 8.414) 11.499 7.334 ( 6.720 8.425 -6.895) 12.794 8.094 ( -0.785 -1.934 -1.004) 2.316 8.744 ( -9.226 -15.987 0.481) 18.465 ======================= Grid point 287 (120/125) ======================= q-point: ( 0.67 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -0.516 -0.926 -0.569) 1.203 0.984 ( 1.506 -0.877 3.893) 4.265 1.029 ( 0.790 1.179 -2.455) 2.835 1.097 ( 0.425 2.570 -2.512) 3.619 1.209 ( -0.024 -0.278 1.368) 1.396 1.260 ( 1.126 2.694 0.606) 2.982 1.491 ( -6.318 -5.076 4.454) 9.248 1.601 ( -0.756 -6.237 -4.841) 7.931 1.858 ( 1.121 -0.114 1.475) 1.856 2.056 ( 3.384 0.054 -0.057) 3.385 2.092 ( 0.858 2.788 -2.173) 3.637 2.365 ( -5.469 -4.134 -4.145) 8.011 2.527 ( -3.005 0.990 0.424) 3.192 3.352 ( -1.297 5.578 -6.123) 8.383 3.360 ( 8.901 -4.432 10.036) 14.127 3.677 ( -4.289 3.331 11.134) 12.388 3.876 ( -1.350 -2.313 -3.236) 4.201 3.902 ( 4.193 3.764 -4.594) 7.270 4.352 ( -6.714 -7.309 -3.182) 10.422 4.575 ( 0.331 -4.361 3.619) 5.677 4.782 ( -4.873 3.736 -2.056) 6.475 4.864 ( 3.819 0.371 -0.405) 3.858 5.002 ( 2.086 1.819 2.274) 3.582 5.191 ( 1.458 0.673 -1.502) 2.199 6.718 ( 1.819 -0.776 3.277) 3.827 6.770 ( -0.987 1.051 -2.076) 2.528 7.275 ( 0.785 6.495 6.640) 9.322 7.510 ( 10.214 6.945 -5.119) 13.370 8.057 ( -0.873 -1.349 -1.319) 2.078 8.385 ( -14.549 -16.465 -0.999) 21.994 ======================= Grid point 294 (121/125) ======================= q-point: ( 0.44 0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 1.972 -1.168 2.355) 3.286 0.943 ( -2.379 0.407 3.448) 4.209 0.983 ( -2.926 2.808 4.606) 6.137 1.061 ( 1.860 -0.292 -3.370) 3.860 1.197 ( -1.157 1.862 -1.233) 2.515 1.206 ( -0.917 2.373 -0.219) 2.554 1.640 ( 5.188 -4.366 1.939) 7.052 1.706 ( 2.262 -4.212 -2.068) 5.209 1.859 ( -1.992 -0.582 -0.221) 2.087 1.990 ( -4.829 5.269 2.750) 7.658 2.004 ( -1.600 3.480 -1.836) 4.247 2.468 ( 2.469 -8.564 4.237) 9.869 2.594 ( 3.199 -4.964 -2.250) 6.319 3.190 ( -2.463 5.368 8.974) 10.743 3.370 ( -0.841 5.969 -9.386) 11.155 3.651 ( -0.750 6.247 8.164) 10.307 3.820 ( -0.127 -3.857 -2.587) 4.646 3.963 ( 2.356 -3.678 -2.577) 5.071 4.499 ( 3.311 -8.320 2.362) 9.261 4.665 ( 2.371 -2.817 -2.112) 4.245 4.789 ( 0.149 1.385 0.827) 1.620 4.801 ( -1.927 1.544 -1.714) 3.006 4.951 ( -2.448 4.982 -1.368) 5.717 5.165 ( -0.323 -0.056 0.487) 0.587 6.680 ( 1.674 -1.743 6.498) 6.933 6.838 ( 1.169 0.203 -7.243) 7.339 7.196 ( -5.999 8.350 6.707) 12.276 7.276 ( -4.595 7.454 -7.071) 11.255 8.091 ( 0.930 -2.202 -0.633) 2.473 8.735 ( 9.591 -16.630 1.541) 19.260 ======================= Grid point 295 (122/125) ======================= q-point: ( 0.56 0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 0.280 -2.473 -1.428) 2.870 0.952 ( -1.255 1.476 6.362) 6.650 1.000 ( -0.228 2.083 0.897) 2.280 1.091 ( 2.768 2.000 -4.088) 5.327 1.188 ( -1.274 1.877 0.764) 2.393 1.230 ( 0.341 3.034 -1.127) 3.254 1.612 ( 0.342 -8.033 -4.379) 9.156 1.682 ( 0.090 -4.111 1.272) 4.305 1.847 ( -0.567 0.490 2.727) 2.829 1.973 ( -2.752 0.270 4.488) 5.272 2.050 ( 1.093 6.341 -0.407) 6.448 2.469 ( 4.533 -7.214 2.853) 8.985 2.533 ( -2.493 -5.391 -2.249) 6.351 3.230 ( -2.060 2.506 5.598) 6.470 3.417 ( 0.719 11.490 -7.748) 13.877 3.712 ( 1.902 1.402 -6.746) 7.148 3.788 ( -1.146 0.803 6.666) 6.811 3.934 ( -0.048 -4.114 -1.169) 4.277 4.455 ( 0.247 -10.242 2.340) 10.509 4.664 ( -1.307 -2.845 -0.698) 3.207 4.725 ( 0.662 -1.131 -0.333) 1.352 4.852 ( 0.771 3.615 -0.754) 3.773 4.971 ( -0.178 4.926 -0.739) 4.984 5.169 ( -0.240 0.325 0.952) 1.034 6.729 ( 0.621 -0.883 6.648) 6.735 6.778 ( -1.236 -0.934 -9.097) 9.228 7.214 ( 0.996 6.632 1.763) 6.934 7.344 ( -0.721 12.057 -0.066) 12.079 8.077 ( 0.072 -2.206 0.286) 2.226 8.644 ( 0.180 -20.347 0.283) 20.350 ======================= Grid point 296 (123/125) ======================= q-point: (-0.33 -0.44 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -0.871 -1.138 -0.444) 1.501 0.993 ( 0.219 -0.544 5.739) 5.769 1.008 ( 0.140 1.690 -4.014) 4.357 1.109 ( -0.338 3.487 -4.826) 5.964 1.206 ( 0.719 -0.087 1.063) 1.286 1.262 ( 1.910 3.490 -1.179) 4.150 1.504 ( -0.942 -8.766 -3.858) 9.623 1.603 ( -6.415 -3.869 4.720) 8.854 1.860 ( 0.047 -0.155 3.356) 3.360 2.004 ( 2.971 -0.740 3.814) 4.891 2.112 ( -0.453 3.775 0.163) 3.806 2.394 ( -4.463 -3.964 -3.556) 6.949 2.519 ( 3.761 -2.051 0.675) 4.337 3.267 ( 1.806 0.203 0.885) 2.022 3.427 ( -3.723 4.927 -4.504) 7.644 3.732 ( 6.428 -0.444 -5.970) 8.784 3.852 ( -1.008 4.874 4.478) 6.695 3.875 ( -1.189 -2.819 -2.313) 3.835 4.353 ( -2.987 -7.912 1.114) 8.530 4.580 ( -3.135 -3.889 2.136) 5.433 4.779 ( 4.951 -0.849 -0.386) 5.038 4.873 ( -1.896 3.850 -1.262) 4.473 5.024 ( 1.000 3.901 1.776) 4.402 5.171 ( -0.046 -0.004 0.023) 0.052 6.688 ( -0.934 -0.884 -4.979) 5.142 6.793 ( 1.333 1.254 4.890) 5.221 7.366 ( 9.128 5.537 -1.411) 10.769 7.436 ( -2.920 11.362 2.675) 12.033 8.054 ( -0.976 -1.599 0.095) 1.876 8.378 ( -7.299 -20.905 -1.189) 22.175 ======================= Grid point 367 (124/125) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -0.000 0.000 9.213) 9.213 0.885 ( -0.000 0.000 9.213) 9.213 0.948 ( 0.000 -0.000 -0.193) 0.193 1.088 ( 0.000 -0.000 -7.332) 7.332 1.088 ( 0.000 -0.000 -7.332) 7.332 1.169 ( 0.000 -0.000 -0.386) 0.386 1.759 ( -0.000 0.000 1.142) 1.142 1.759 ( -0.000 0.000 1.142) 1.142 1.871 ( -0.000 0.000 6.765) 6.765 1.873 ( 0.000 -0.000 -0.293) 0.293 1.873 ( 0.000 -0.000 -0.293) 0.293 2.747 ( -0.000 0.000 5.411) 5.411 2.747 ( -0.000 0.000 5.411) 5.411 3.089 ( 0.000 -0.000 -5.762) 5.762 3.089 ( 0.000 -0.000 -5.762) 5.762 3.533 ( -0.000 0.000 1.897) 1.897 3.980 ( -0.000 0.000 0.832) 0.832 4.048 ( 0.000 -0.000 -3.549) 3.549 4.675 ( -0.000 0.000 4.880) 4.880 4.675 ( -0.000 0.000 4.880) 4.880 4.764 ( 0.000 -0.000 -4.241) 4.241 4.764 ( 0.000 -0.000 -4.241) 4.241 4.846 ( 0.000 -0.000 -1.524) 1.524 5.165 ( -0.000 0.000 0.455) 0.455 6.812 ( -0.000 0.000 5.552) 5.552 6.812 ( -0.000 0.000 5.552) 5.552 7.034 ( 0.000 -0.000 -5.368) 5.368 7.034 ( 0.000 -0.000 -5.368) 5.368 8.137 ( 0.000 -0.000 -0.929) 0.929 9.086 ( -0.000 0.000 0.409) 0.409 ======================= Grid point 368 (125/125) ======================= q-point: ( 0.56 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -2.636 -1.956 3.784) 5.010 0.949 ( 0.837 0.706 1.490) 1.849 0.967 ( 1.802 1.211 -1.177) 2.470 1.043 ( 0.204 0.396 -0.169) 0.477 1.135 ( 4.588 2.693 -2.706) 5.968 1.178 ( 1.121 0.631 0.047) 1.287 1.720 ( -4.038 -2.392 0.734) 4.750 1.737 ( -1.692 -1.297 1.072) 2.386 1.862 ( -0.258 -0.792 0.055) 0.835 1.919 ( 4.022 2.769 0.945) 4.974 1.950 ( 3.422 2.230 -1.014) 4.209 2.639 ( -7.466 -3.634 5.173) 9.783 2.670 ( -8.000 -4.925 -5.674) 10.975 3.140 ( 6.431 3.709 8.825) 11.532 3.205 ( 7.776 4.059 -8.002) 11.873 3.594 ( 4.440 2.767 1.477) 5.436 3.901 ( -6.159 -3.510 -0.293) 7.095 4.003 ( -2.479 -1.430 -0.992) 3.029 4.638 ( -6.872 -2.459 0.134) 7.300 4.699 ( 0.344 -3.893 2.650) 4.722 4.726 ( -0.285 2.250 -1.577) 2.762 4.787 ( 2.950 1.837 -1.404) 3.748 4.876 ( 3.335 1.835 -0.101) 3.808 5.167 ( 0.075 0.103 0.010) 0.128 6.771 ( -3.199 -1.612 7.346) 8.173 6.811 ( -2.481 -1.434 -6.128) 6.765 7.080 ( 7.061 1.325 4.784) 8.631 7.136 ( 7.688 6.847 -5.880) 11.856 8.117 ( -1.430 -0.806 -0.381) 1.685 8.965 ( -10.859 -6.208 0.257) 12.511 =================== 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 3/21870 10.0 18.202 18.202 20.960 0.000 -0.000 -0.000 3/21870 20.0 3.752 3.752 4.683 0.000 -0.000 -0.000 3/21870 30.0 1.863 1.863 2.329 0.000 -0.000 -0.000 3/21870 40.0 1.225 1.225 1.538 0.000 -0.000 -0.000 3/21870 50.0 0.917 0.917 1.159 0.000 -0.000 -0.000 3/21870 60.0 0.740 0.740 0.940 0.000 -0.000 -0.000 3/21870 70.0 0.626 0.626 0.798 0.000 -0.000 -0.000 3/21870 80.0 0.547 0.547 0.698 0.000 -0.000 -0.000 3/21870 90.0 0.489 0.489 0.623 0.000 -0.000 -0.000 3/21870 100.0 0.443 0.443 0.565 0.000 -0.000 -0.000 3/21870 110.0 0.407 0.407 0.517 0.000 -0.000 -0.000 3/21870 120.0 0.376 0.376 0.478 0.000 -0.000 -0.000 3/21870 130.0 0.351 0.351 0.444 0.000 -0.000 -0.000 3/21870 140.0 0.328 0.328 0.416 0.000 -0.000 -0.000 3/21870 150.0 0.309 0.309 0.390 0.000 -0.000 -0.000 3/21870 160.0 0.292 0.292 0.368 0.000 -0.000 -0.000 3/21870 170.0 0.276 0.276 0.348 0.000 -0.000 -0.000 3/21870 180.0 0.263 0.263 0.330 0.000 -0.000 -0.000 3/21870 190.0 0.250 0.250 0.314 0.000 -0.000 -0.000 3/21870 200.0 0.239 0.239 0.300 0.000 -0.000 -0.000 3/21870 210.0 0.228 0.228 0.286 0.000 -0.000 -0.000 3/21870 220.0 0.219 0.219 0.274 0.000 -0.000 -0.000 3/21870 230.0 0.210 0.210 0.263 0.000 -0.000 -0.000 3/21870 240.0 0.202 0.202 0.253 0.000 -0.000 -0.000 3/21870 250.0 0.194 0.194 0.243 0.000 -0.000 -0.000 3/21870 260.0 0.187 0.187 0.234 0.000 -0.000 -0.000 3/21870 270.0 0.181 0.181 0.226 0.000 -0.000 -0.000 3/21870 280.0 0.175 0.175 0.218 0.000 -0.000 -0.000 3/21870 290.0 0.169 0.169 0.211 0.000 -0.000 -0.000 3/21870 300.0 0.164 0.164 0.204 0.000 -0.000 -0.000 3/21870 310.0 0.159 0.159 0.198 0.000 -0.000 -0.000 3/21870 320.0 0.154 0.154 0.192 0.000 -0.000 -0.000 3/21870 330.0 0.150 0.150 0.186 0.000 -0.000 -0.000 3/21870 340.0 0.145 0.145 0.181 0.000 -0.000 -0.000 3/21870 350.0 0.141 0.141 0.176 0.000 -0.000 -0.000 3/21870 360.0 0.138 0.138 0.171 0.000 -0.000 -0.000 3/21870 370.0 0.134 0.134 0.167 0.000 -0.000 -0.000 3/21870 380.0 0.131 0.131 0.163 0.000 -0.000 -0.000 3/21870 390.0 0.127 0.127 0.159 0.000 -0.000 -0.000 3/21870 400.0 0.124 0.124 0.155 0.000 -0.000 -0.000 3/21870 410.0 0.121 0.121 0.151 0.000 -0.000 -0.000 3/21870 420.0 0.119 0.119 0.148 0.000 -0.000 -0.000 3/21870 430.0 0.116 0.116 0.144 0.000 -0.000 -0.000 3/21870 440.0 0.113 0.113 0.141 0.000 -0.000 -0.000 3/21870 450.0 0.111 0.111 0.138 0.000 -0.000 -0.000 3/21870 460.0 0.109 0.109 0.135 0.000 -0.000 -0.000 3/21870 470.0 0.106 0.106 0.132 0.000 -0.000 -0.000 3/21870 480.0 0.104 0.104 0.129 0.000 -0.000 -0.000 3/21870 490.0 0.102 0.102 0.127 0.000 -0.000 -0.000 3/21870 500.0 0.100 0.100 0.124 0.000 -0.000 -0.000 3/21870 510.0 0.098 0.098 0.122 0.000 -0.000 -0.000 3/21870 520.0 0.096 0.096 0.120 0.000 -0.000 -0.000 3/21870 530.0 0.095 0.095 0.117 0.000 -0.000 -0.000 3/21870 540.0 0.093 0.093 0.115 0.000 -0.000 -0.000 3/21870 550.0 0.091 0.091 0.113 0.000 -0.000 -0.000 3/21870 560.0 0.090 0.090 0.111 0.000 -0.000 -0.000 3/21870 570.0 0.088 0.088 0.109 0.000 -0.000 -0.000 3/21870 580.0 0.087 0.087 0.108 0.000 -0.000 -0.000 3/21870 590.0 0.085 0.085 0.106 0.000 -0.000 -0.000 3/21870 600.0 0.084 0.084 0.104 0.000 -0.000 -0.000 3/21870 610.0 0.082 0.082 0.102 0.000 -0.000 -0.000 3/21870 620.0 0.081 0.081 0.101 0.000 -0.000 -0.000 3/21870 630.0 0.080 0.080 0.099 0.000 -0.000 -0.000 3/21870 640.0 0.079 0.079 0.098 0.000 -0.000 -0.000 3/21870 650.0 0.077 0.077 0.096 0.000 -0.000 -0.000 3/21870 660.0 0.076 0.076 0.095 0.000 -0.000 -0.000 3/21870 670.0 0.075 0.075 0.093 0.000 -0.000 -0.000 3/21870 680.0 0.074 0.074 0.092 0.000 -0.000 -0.000 3/21870 690.0 0.073 0.073 0.091 0.000 -0.000 -0.000 3/21870 700.0 0.072 0.072 0.089 0.000 -0.000 -0.000 3/21870 710.0 0.071 0.071 0.088 0.000 -0.000 -0.000 3/21870 720.0 0.070 0.070 0.087 0.000 -0.000 -0.000 3/21870 730.0 0.069 0.069 0.086 0.000 -0.000 -0.000 3/21870 740.0 0.068 0.068 0.085 0.000 -0.000 -0.000 3/21870 750.0 0.067 0.067 0.083 0.000 -0.000 -0.000 3/21870 760.0 0.066 0.066 0.082 0.000 -0.000 -0.000 3/21870 770.0 0.066 0.066 0.081 0.000 -0.000 -0.000 3/21870 780.0 0.065 0.065 0.080 0.000 -0.000 -0.000 3/21870 790.0 0.064 0.064 0.079 0.000 -0.000 -0.000 3/21870 800.0 0.063 0.063 0.078 0.000 -0.000 -0.000 3/21870 810.0 0.062 0.062 0.077 0.000 -0.000 -0.000 3/21870 820.0 0.062 0.062 0.076 0.000 -0.000 -0.000 3/21870 830.0 0.061 0.061 0.075 0.000 -0.000 -0.000 3/21870 840.0 0.060 0.060 0.075 0.000 -0.000 -0.000 3/21870 850.0 0.059 0.059 0.074 0.000 -0.000 -0.000 3/21870 860.0 0.059 0.059 0.073 0.000 -0.000 -0.000 3/21870 870.0 0.058 0.058 0.072 0.000 -0.000 -0.000 3/21870 880.0 0.057 0.057 0.071 0.000 -0.000 -0.000 3/21870 890.0 0.057 0.057 0.070 0.000 -0.000 -0.000 3/21870 900.0 0.056 0.056 0.070 0.000 -0.000 -0.000 3/21870 910.0 0.056 0.056 0.069 0.000 -0.000 -0.000 3/21870 920.0 0.055 0.055 0.068 0.000 -0.000 -0.000 3/21870 930.0 0.054 0.054 0.067 0.000 -0.000 -0.000 3/21870 940.0 0.054 0.054 0.067 0.000 -0.000 -0.000 3/21870 950.0 0.053 0.053 0.066 0.000 -0.000 -0.000 3/21870 960.0 0.053 0.053 0.065 0.000 -0.000 -0.000 3/21870 970.0 0.052 0.052 0.065 0.000 -0.000 -0.000 3/21870 980.0 0.052 0.052 0.064 0.000 -0.000 -0.000 3/21870 990.0 0.051 0.051 0.063 0.000 -0.000 -0.000 3/21870 1000.0 0.051 0.051 0.063 0.000 -0.000 -0.000 3/21870 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:28:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|